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 1kk0_1_A DATA FIRST_RESID 6 DATA SEQUENCE SRQAEVNIGX VGHVDHGKTT LTKALTGVWT DXHSEELRRG ITIKIGFADA DATA SEQUENCE EIRRCPNCGR YSTSPVCPYC GHETEFVRRV SFIDAPGHEA LXTTXLAGAS DATA SEQUENCE LXDGAILVIA ANEPCPRPQT REHLXALQII GQKNIIIAQN KIELVDKEKA DATA SEQUENCE LENYRQIKEF IEGTVAENAP IIPISALHGA NIDVLVKAIE DFIPTPKRDP DATA SEQUENCE NKPPKXLVLR SFDVNKPGXX XXXLVGGVLG GSIVQGKLKV GDEIEIRPGV DATA SEQUENCE PYEEHGRIKY EPITTEIVSL QAGGQFVEEA YPGGLVGVGT KLDPYLTKGD DATA SEQUENCE LXAGNVVGKP GKLPPVWDSL RLEVHLLERV VGTEQELKVE PIKRKEVLLL DATA SEQUENCE NVGTARTXGL VTGLGKDEIE VKLQIPVCAE PGDRVAISRQ IGSRWRLIGY DATA SEQUENCE GIIKE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.606 174.600 0.010 0.000 1.055 6 S CA 0.000 58.225 58.200 0.041 0.000 1.107 6 S CB 0.000 63.255 63.200 0.093 0.000 0.593 7 R N 2.360 122.853 120.500 -0.012 0.000 2.468 7 R HA 0.181 4.554 4.340 0.055 0.000 0.280 7 R C 0.851 177.181 176.300 0.051 0.000 0.963 7 R CA -0.363 55.714 56.100 -0.039 0.000 1.083 7 R CB 0.262 30.442 30.300 -0.200 0.000 1.200 7 R HN 0.753 nan 8.270 nan 0.000 0.541 8 Q N 0.764 120.601 119.800 0.061 0.000 2.535 8 Q HA 0.394 4.767 4.340 0.055 0.000 0.228 8 Q C -0.193 175.856 176.000 0.081 0.000 1.062 8 Q CA -0.380 55.463 55.803 0.066 0.000 0.967 8 Q CB 0.592 29.374 28.738 0.073 0.000 1.273 8 Q HN 0.081 nan 8.270 nan 0.000 0.554 9 A N 0.930 123.786 122.820 0.061 0.000 2.520 9 A HA -0.015 4.338 4.320 0.055 0.000 0.235 9 A C 0.229 177.836 177.584 0.039 0.000 1.065 9 A CA 0.214 52.278 52.037 0.046 0.000 0.764 9 A CB 0.055 19.075 19.000 0.033 0.000 1.002 9 A HN 0.936 nan 8.150 nan 0.000 0.502 10 E N -0.164 120.045 120.200 0.015 0.000 2.413 10 E HA 0.200 4.583 4.350 0.055 0.000 0.203 10 E C -0.098 176.499 176.600 -0.005 0.000 0.957 10 E CA 0.694 57.095 56.400 0.002 0.000 0.950 10 E CB 0.720 30.412 29.700 -0.014 0.000 0.957 10 E HN 0.695 nan 8.360 nan 0.000 0.497 11 V N -0.838 119.061 119.914 -0.024 0.000 3.049 11 V HA 0.526 4.679 4.120 0.055 0.000 0.309 11 V C -1.203 174.863 176.094 -0.045 0.000 1.148 11 V CA -1.340 60.942 62.300 -0.030 0.000 0.990 11 V CB 2.036 33.828 31.823 -0.051 0.000 1.039 11 V HN -0.100 nan 8.190 nan 0.000 0.430 12 N N 2.289 120.977 118.700 -0.019 0.000 2.408 12 N HA 0.692 5.465 4.740 0.055 0.000 0.280 12 N C -1.001 174.471 175.510 -0.064 0.000 1.002 12 N CA -0.258 52.780 53.050 -0.020 0.000 0.907 12 N CB 1.963 40.483 38.487 0.054 0.000 1.161 12 N HN 0.795 nan 8.380 nan 0.000 0.488 13 I N 1.077 121.582 120.570 -0.109 0.000 2.382 13 I HA 0.355 4.558 4.170 0.055 0.000 0.286 13 I C 1.206 177.356 176.117 0.055 0.000 1.002 13 I CA -0.790 60.487 61.300 -0.038 0.000 1.135 13 I CB 1.526 39.482 38.000 -0.073 0.000 1.288 13 I HN 0.384 nan 8.210 nan 0.000 0.448 17 G N 1.638 110.248 108.800 -0.317 0.000 2.519 17 G HA2 0.459 4.452 3.960 0.055 0.000 0.292 17 G HA3 0.459 4.452 3.960 0.055 0.000 0.292 17 G C -1.450 173.494 174.900 0.073 0.000 1.507 17 G CA -0.818 44.263 45.100 -0.033 0.000 0.806 17 G HN 0.805 nan 8.290 nan 0.000 0.523 18 H N 0.909 120.027 119.070 0.080 0.000 3.001 18 H HA 0.059 4.647 4.556 0.053 0.000 0.334 18 H C 1.943 177.261 175.328 -0.017 0.000 1.034 18 H CA 1.042 57.084 56.048 -0.010 0.000 1.420 18 H CB 1.575 31.148 29.762 -0.314 0.000 1.405 18 H HN 0.693 nan 8.280 nan 0.000 0.593 19 V N 1.943 121.704 119.914 -0.254 0.000 3.362 19 V HA -0.179 3.974 4.120 0.055 0.000 0.275 19 V C 0.474 176.649 176.094 0.135 0.000 1.208 19 V CA 1.833 64.097 62.300 -0.060 0.000 1.195 19 V CB -0.913 30.827 31.823 -0.139 0.000 0.843 19 V HN 0.807 nan 8.190 nan 0.000 0.556 20 D N -2.980 117.614 120.400 0.323 0.000 2.567 20 D HA 0.058 4.731 4.640 0.055 0.000 0.268 20 D C 0.813 177.290 176.300 0.296 0.000 1.448 20 D CA -0.192 53.964 54.000 0.260 0.000 0.811 20 D CB -1.341 39.605 40.800 0.244 0.000 1.192 20 D HN 0.553 nan 8.370 nan 0.000 0.488 21 H N 0.303 119.436 119.070 0.105 0.000 2.660 21 H HA 0.400 4.990 4.556 0.056 0.000 0.310 21 H C 1.122 176.463 175.328 0.023 0.000 1.080 21 H CA 0.058 56.133 56.048 0.046 0.000 1.145 21 H CB 0.436 30.232 29.762 0.056 0.000 1.432 21 H HN 0.403 nan 8.280 nan 0.000 0.542 22 G N 1.498 110.372 108.800 0.123 0.000 2.194 22 G HA2 -0.375 3.618 3.960 0.055 0.000 0.236 22 G HA3 -0.375 3.618 3.960 0.055 0.000 0.236 22 G C 1.218 176.140 174.900 0.037 0.000 0.987 22 G CA 0.446 45.577 45.100 0.052 0.000 0.635 22 G HN 0.454 nan 8.290 nan 0.000 0.520 23 K N 0.185 120.620 120.400 0.057 0.000 2.077 23 K HA -0.203 4.150 4.320 0.055 0.000 0.213 23 K C 2.372 178.961 176.600 -0.019 0.000 1.051 23 K CA 2.543 58.837 56.287 0.013 0.000 0.929 23 K CB -0.436 32.075 32.500 0.018 0.000 0.715 23 K HN 0.400 nan 8.250 nan 0.000 0.451 24 T N -0.017 114.538 114.554 0.002 0.000 2.770 24 T HA -0.079 4.304 4.350 0.055 0.000 0.263 24 T C 1.783 176.478 174.700 -0.009 0.000 1.039 24 T CA 1.761 63.858 62.100 -0.006 0.000 1.142 24 T CB -0.336 68.540 68.868 0.014 0.000 0.868 24 T HN 0.382 nan 8.240 nan 0.000 0.435 25 T N 2.432 116.988 114.554 0.003 0.000 2.788 25 T HA -0.032 4.351 4.350 0.055 0.000 0.268 25 T C 1.861 176.551 174.700 -0.018 0.000 1.044 25 T CA 0.760 62.862 62.100 0.005 0.000 1.139 25 T CB -0.383 68.491 68.868 0.010 0.000 0.867 25 T HN 0.096 nan 8.240 nan 0.000 0.454 26 L N 1.107 122.308 121.223 -0.038 0.000 2.027 26 L HA -0.027 4.346 4.340 0.055 0.000 0.206 26 L C 2.487 179.271 176.870 -0.143 0.000 1.074 26 L CA 1.832 56.628 54.840 -0.072 0.000 0.745 26 L CB -1.249 40.767 42.059 -0.072 0.000 0.898 26 L HN 0.148 nan 8.230 nan 0.000 0.433 27 T N -0.260 114.193 114.554 -0.168 0.000 2.720 27 T HA -0.203 4.180 4.350 0.055 0.000 0.268 27 T C 1.865 176.468 174.700 -0.162 0.000 1.037 27 T CA 1.821 63.763 62.100 -0.263 0.000 1.144 27 T CB -0.174 68.588 68.868 -0.177 0.000 0.864 27 T HN 0.355 nan 8.240 nan 0.000 0.444 28 K N 1.069 121.433 120.400 -0.061 0.000 2.097 28 K HA 0.115 4.468 4.320 0.055 0.000 0.205 28 K C 2.674 179.286 176.600 0.020 0.000 1.050 28 K CA 0.996 57.287 56.287 0.006 0.000 0.938 28 K CB -0.229 32.296 32.500 0.043 0.000 0.718 28 K HN 0.276 nan 8.250 nan 0.000 0.442 29 A N 1.390 124.206 122.820 -0.007 0.000 1.933 29 A HA -0.117 4.236 4.320 0.055 0.000 0.218 29 A C 2.077 179.666 177.584 0.008 0.000 1.175 29 A CA 1.234 53.276 52.037 0.008 0.000 0.628 29 A CB -0.503 18.496 19.000 -0.002 0.000 0.814 29 A HN 0.147 nan 8.150 nan 0.000 0.444 30 L N -0.456 120.735 121.223 -0.052 0.000 2.131 30 L HA -0.091 4.282 4.340 0.055 0.000 0.206 30 L C 2.830 179.751 176.870 0.085 0.000 1.087 30 L CA 1.662 56.486 54.840 -0.028 0.000 0.767 30 L CB -0.540 41.353 42.059 -0.276 0.000 0.917 30 L HN 0.620 nan 8.230 nan 0.000 0.441 31 T N -4.093 110.499 114.554 0.063 0.000 3.067 31 T HA 0.147 4.530 4.350 0.055 0.000 0.257 31 T C 1.570 176.350 174.700 0.134 0.000 1.105 31 T CA 0.557 62.744 62.100 0.145 0.000 1.104 31 T CB 0.351 69.302 68.868 0.139 0.000 0.925 31 T HN 0.437 nan 8.240 nan 0.000 0.498 32 G N 0.934 109.806 108.800 0.121 0.000 2.184 32 G HA2 -0.244 3.749 3.960 0.055 0.000 0.264 32 G HA3 -0.244 3.749 3.960 0.055 0.000 0.264 32 G C 0.098 175.137 174.900 0.232 0.000 0.975 32 G CA 0.062 45.257 45.100 0.160 0.000 0.642 32 G HN 0.748 nan 8.290 nan 0.000 0.536 33 V N 2.124 122.136 119.914 0.164 0.000 2.439 33 V HA 0.387 4.540 4.120 0.055 0.000 0.271 33 V C 1.325 177.522 176.094 0.171 0.000 1.040 33 V CA 0.583 62.951 62.300 0.114 0.000 1.002 33 V CB 0.140 31.993 31.823 0.051 0.000 1.000 33 V HN 0.586 nan 8.190 nan 0.000 0.477 34 W N 3.507 124.816 121.300 0.016 0.000 2.741 34 W HA 0.198 4.891 4.660 0.054 0.000 0.317 34 W C 0.469 176.995 176.519 0.013 0.000 1.029 34 W CA 0.273 57.625 57.345 0.012 0.000 1.511 34 W CB -0.628 28.838 29.460 0.011 0.000 1.025 34 W HN 0.549 nan 8.180 nan 0.000 0.554 35 T N 0.629 114.782 114.554 -0.669 0.000 2.851 35 T HA 0.372 4.755 4.350 0.055 0.000 0.298 35 T C 0.243 174.794 174.700 -0.248 0.000 0.977 35 T CA 0.318 62.039 62.100 -0.631 0.000 1.126 35 T CB 1.464 69.905 68.868 -0.712 0.000 0.916 35 T HN 0.232 nan 8.240 nan 0.000 0.529 39 S N 1.491 117.180 115.700 -0.019 0.000 2.738 39 S HA 0.420 4.923 4.470 0.055 0.000 0.227 39 S C 1.468 176.068 174.600 0.001 0.000 1.311 39 S CA 0.738 58.934 58.200 -0.008 0.000 1.249 39 S CB 0.161 63.352 63.200 -0.015 0.000 1.030 39 S HN 1.010 nan 8.310 nan 0.000 0.512 40 E N 0.579 120.788 120.200 0.015 0.000 2.498 40 E HA 0.146 4.529 4.350 0.055 0.000 0.203 40 E C 1.301 177.932 176.600 0.051 0.000 1.013 40 E CA -0.037 56.383 56.400 0.034 0.000 0.927 40 E CB -0.176 29.551 29.700 0.046 0.000 1.012 40 E HN 0.258 nan 8.360 nan 0.000 0.482 41 E N -0.039 120.184 120.200 0.037 0.000 2.409 41 E HA 0.037 4.420 4.350 0.055 0.000 0.198 41 E C 1.515 178.144 176.600 0.048 0.000 1.024 41 E CA 0.373 56.797 56.400 0.040 0.000 0.861 41 E CB 0.134 29.849 29.700 0.025 0.000 0.788 41 E HN 0.572 nan 8.360 nan 0.000 0.521 42 L N -0.352 120.899 121.223 0.048 0.000 2.607 42 L HA 0.162 4.535 4.340 0.055 0.000 0.228 42 L C 1.666 178.596 176.870 0.099 0.000 1.123 42 L CA 0.122 54.999 54.840 0.061 0.000 0.890 42 L CB 0.204 42.286 42.059 0.038 0.000 1.103 42 L HN -0.075 nan 8.230 nan 0.000 0.468 43 R N -0.627 119.933 120.500 0.099 0.000 2.335 43 R HA 0.143 4.516 4.340 0.055 0.000 0.210 43 R C 0.959 177.350 176.300 0.152 0.000 0.892 43 R CA -0.367 55.815 56.100 0.137 0.000 1.048 43 R CB 0.340 30.701 30.300 0.100 0.000 1.067 43 R HN 0.122 nan 8.270 nan 0.000 0.524 44 R N 1.470 122.045 120.500 0.126 0.000 2.811 44 R HA 0.036 4.409 4.340 0.055 0.000 0.265 44 R C 0.173 176.536 176.300 0.104 0.000 1.026 44 R CA 0.408 56.580 56.100 0.120 0.000 1.142 44 R CB 0.340 30.686 30.300 0.076 0.000 1.027 44 R HN 0.131 nan 8.270 nan 0.000 0.465 45 G N 1.917 110.776 108.800 0.099 0.000 2.569 45 G HA2 0.288 4.281 3.960 0.055 0.000 0.249 45 G HA3 0.288 4.281 3.960 0.055 0.000 0.249 45 G C 0.737 175.656 174.900 0.031 0.000 1.216 45 G CA -0.409 44.730 45.100 0.065 0.000 0.845 45 G HN 0.785 nan 8.290 nan 0.000 0.568 46 I N -1.907 118.669 120.570 0.010 0.000 4.154 46 I HA 0.225 4.428 4.170 0.055 0.000 0.334 46 I C 1.472 177.581 176.117 -0.014 0.000 1.371 46 I CA 0.386 61.687 61.300 0.000 0.000 1.110 46 I CB 0.650 38.647 38.000 -0.004 0.000 1.085 46 I HN 0.474 nan 8.210 nan 0.000 0.398 47 T N 0.733 115.274 114.554 -0.021 0.000 3.146 47 T HA 0.384 4.767 4.350 0.055 0.000 0.235 47 T C 0.841 175.517 174.700 -0.040 0.000 0.985 47 T CA 0.259 62.336 62.100 -0.039 0.000 1.265 47 T CB -0.457 68.385 68.868 -0.042 0.000 0.946 47 T HN 0.312 nan 8.240 nan 0.000 0.418 48 I N 0.464 121.017 120.570 -0.028 0.000 2.392 48 I HA 0.516 4.719 4.170 0.055 0.000 0.295 48 I C -0.336 175.772 176.117 -0.015 0.000 0.985 48 I CA -1.280 60.002 61.300 -0.031 0.000 1.221 48 I CB 1.698 39.679 38.000 -0.032 0.000 1.366 48 I HN -0.034 nan 8.210 nan 0.000 0.467 49 K N 5.815 126.203 120.400 -0.020 0.000 3.226 49 K HA 0.370 4.724 4.320 0.055 0.000 0.268 49 K C -0.038 176.549 176.600 -0.021 0.000 1.217 49 K CA -0.146 56.136 56.287 -0.009 0.000 1.242 49 K CB -0.083 32.412 32.500 -0.008 0.000 1.389 49 K HN 0.625 nan 8.250 nan 0.000 0.406 50 I N 0.836 121.390 120.570 -0.027 0.000 2.529 50 I HA 0.123 4.326 4.170 0.055 0.000 0.284 50 I C 0.097 176.177 176.117 -0.062 0.000 1.082 50 I CA 0.062 61.304 61.300 -0.097 0.000 1.406 50 I CB 0.615 38.530 38.000 -0.143 0.000 1.405 50 I HN 0.271 nan 8.210 nan 0.000 0.548 51 G N 6.273 114.984 108.800 -0.149 0.000 2.481 51 G HA2 0.642 4.635 3.960 0.055 0.000 0.315 51 G HA3 0.642 4.635 3.960 0.055 0.000 0.315 51 G C -1.591 173.206 174.900 -0.171 0.000 1.231 51 G CA -0.456 44.635 45.100 -0.015 0.000 0.968 51 G HN 0.468 nan 8.290 nan 0.000 0.482 52 F N 0.242 120.217 119.950 0.042 0.000 2.532 52 F HA 0.733 5.294 4.527 0.057 0.000 0.321 52 F C 0.390 176.231 175.800 0.068 0.000 1.089 52 F CA -0.970 57.061 58.000 0.052 0.000 0.926 52 F CB 2.880 41.900 39.000 0.033 0.000 1.168 52 F HN 0.632 nan 8.300 nan 0.000 0.459 53 A N 2.326 125.308 122.820 0.270 0.000 2.499 53 A HA 0.563 4.916 4.320 0.055 0.000 0.280 53 A C -1.317 176.420 177.584 0.255 0.000 1.135 53 A CA -0.797 51.376 52.037 0.227 0.000 0.744 53 A CB 0.364 19.485 19.000 0.200 0.000 1.213 53 A HN 0.606 nan 8.150 nan 0.000 0.434 54 D N 1.317 121.829 120.400 0.186 0.000 2.357 54 D HA 0.612 5.285 4.640 0.055 0.000 0.242 54 D C 0.328 176.738 176.300 0.183 0.000 1.153 54 D CA 1.001 55.087 54.000 0.144 0.000 0.918 54 D CB 1.451 42.312 40.800 0.102 0.000 1.181 54 D HN 0.870 nan 8.370 nan 0.000 0.435 55 A N 1.141 124.053 122.820 0.152 0.000 2.547 55 A HA 0.441 4.794 4.320 0.055 0.000 0.297 55 A C -1.033 176.639 177.584 0.146 0.000 1.056 55 A CA -0.779 51.378 52.037 0.200 0.000 0.688 55 A CB 1.309 20.533 19.000 0.374 0.000 1.282 55 A HN 0.449 nan 8.150 nan 0.000 0.400 56 E N 1.996 122.295 120.200 0.165 0.000 2.109 56 E HA 0.383 4.766 4.350 0.055 0.000 0.278 56 E C -0.891 175.766 176.600 0.095 0.000 0.954 56 E CA -0.315 56.184 56.400 0.165 0.000 0.779 56 E CB 1.600 31.469 29.700 0.282 0.000 1.093 56 E HN 0.565 nan 8.360 nan 0.000 0.401 57 I N 4.040 124.610 120.570 0.001 0.000 2.416 57 I HA 0.157 4.360 4.170 0.055 0.000 0.288 57 I C 0.589 176.674 176.117 -0.054 0.000 1.051 57 I CA 0.219 61.533 61.300 0.024 0.000 1.375 57 I CB 0.365 38.379 38.000 0.022 0.000 1.407 57 I HN 0.304 nan 8.210 nan 0.000 0.516 58 R N 5.575 126.097 120.500 0.036 0.000 2.912 58 R HA 0.665 5.038 4.340 0.055 0.000 0.262 58 R C -0.690 175.565 176.300 -0.076 0.000 1.057 58 R CA -1.097 54.991 56.100 -0.020 0.000 0.981 58 R CB 2.418 32.743 30.300 0.041 0.000 1.201 58 R HN 0.472 nan 8.270 nan 0.000 0.484 59 R N 0.849 121.236 120.500 -0.189 0.000 2.575 59 R HA 0.275 4.648 4.340 0.055 0.000 0.293 59 R C -1.244 174.936 176.300 -0.200 0.000 0.983 59 R CA -0.488 55.370 56.100 -0.402 0.000 0.887 59 R CB 1.894 31.762 30.300 -0.721 0.000 1.184 59 R HN 0.718 nan 8.270 nan 0.000 0.445 60 C N 6.555 125.766 119.300 -0.148 0.000 2.576 60 C HA 0.340 4.833 4.460 0.055 0.000 0.401 60 C C -1.291 173.654 174.990 -0.074 0.000 1.314 60 C CA -1.841 57.146 59.018 -0.053 0.000 1.855 60 C CB 0.468 28.214 27.740 0.010 0.000 2.537 60 C HN 0.642 nan 8.230 nan 0.000 0.578 61 P HA -0.059 nan 4.420 nan 0.000 0.222 61 P C 1.302 178.570 177.300 -0.052 0.000 1.153 61 P CA 1.186 64.265 63.100 -0.036 0.000 0.798 61 P CB -0.093 31.608 31.700 0.002 0.000 0.796 62 N N -0.492 118.157 118.700 -0.084 0.000 2.148 62 N HA -0.106 4.667 4.740 0.055 0.000 0.186 62 N C 1.240 176.666 175.510 -0.140 0.000 1.031 62 N CA 1.666 54.606 53.050 -0.184 0.000 0.848 62 N CB -0.052 38.133 38.487 -0.504 0.000 1.005 62 N HN 0.181 nan 8.380 nan 0.000 0.427 63 C N -1.803 117.436 119.300 -0.102 0.000 3.070 63 C HA 0.603 5.096 4.460 0.055 0.000 0.280 63 C C 1.557 176.516 174.990 -0.050 0.000 1.264 63 C CA 0.221 59.200 59.018 -0.065 0.000 1.690 63 C CB -0.252 27.468 27.740 -0.034 0.000 2.049 63 C HN 0.543 nan 8.230 nan 0.000 0.636 64 G N 1.381 110.144 108.800 -0.062 0.000 2.184 64 G HA2 -0.250 3.743 3.960 0.055 0.000 0.264 64 G HA3 -0.250 3.743 3.960 0.055 0.000 0.264 64 G C 0.132 174.985 174.900 -0.078 0.000 0.975 64 G CA 0.358 45.412 45.100 -0.078 0.000 0.642 64 G HN 0.757 nan 8.290 nan 0.000 0.536 65 R N -0.631 119.849 120.500 -0.033 0.000 2.490 65 R HA 0.550 4.923 4.340 0.055 0.000 0.278 65 R C -0.288 176.054 176.300 0.070 0.000 1.069 65 R CA -0.515 55.609 56.100 0.039 0.000 1.080 65 R CB 0.516 30.777 30.300 -0.065 0.000 1.030 65 R HN 0.230 nan 8.270 nan 0.000 0.491 66 Y N 0.319 120.665 120.300 0.077 0.000 2.320 66 Y HA 0.304 4.888 4.550 0.056 0.000 0.324 66 Y C 0.848 176.850 175.900 0.170 0.000 1.190 66 Y CA 0.050 58.210 58.100 0.099 0.000 1.215 66 Y CB 1.662 40.159 38.460 0.062 0.000 1.221 66 Y HN 0.740 nan 8.280 nan 0.000 0.486 67 S N -1.356 114.511 115.700 0.279 0.000 2.672 67 S HA 0.421 4.924 4.470 0.055 0.000 0.271 67 S C -0.262 174.436 174.600 0.163 0.000 1.171 67 S CA -0.348 57.981 58.200 0.215 0.000 0.817 67 S CB 1.253 64.546 63.200 0.154 0.000 1.150 67 S HN 0.624 nan 8.310 nan 0.000 0.478 68 T N -1.831 112.804 114.554 0.134 0.000 3.266 68 T HA 0.488 4.871 4.350 0.055 0.000 0.278 68 T C 0.160 174.926 174.700 0.111 0.000 1.010 68 T CA 0.004 62.184 62.100 0.133 0.000 0.909 68 T CB -0.196 68.767 68.868 0.159 0.000 1.122 68 T HN 0.717 nan 8.240 nan 0.000 0.536 69 S N 1.054 116.806 115.700 0.085 0.000 2.536 69 S HA 0.580 5.083 4.470 0.055 0.000 0.298 69 S C -2.273 172.368 174.600 0.068 0.000 1.083 69 S CA -1.698 56.543 58.200 0.068 0.000 0.995 69 S CB 1.905 65.122 63.200 0.029 0.000 1.058 69 S HN -0.067 nan 8.310 nan 0.000 0.488 70 P HA 0.071 nan 4.420 nan 0.000 0.226 70 P C -0.546 176.784 177.300 0.050 0.000 1.153 70 P CA 0.580 63.722 63.100 0.068 0.000 0.777 70 P CB 0.152 31.891 31.700 0.065 0.000 0.794 71 V N 0.064 119.998 119.914 0.034 0.000 2.409 71 V HA 0.165 4.318 4.120 0.055 0.000 0.291 71 V C 0.243 176.341 176.094 0.007 0.000 1.020 71 V CA -1.224 61.089 62.300 0.021 0.000 0.848 71 V CB 1.316 33.141 31.823 0.004 0.000 0.990 71 V HN 0.042 nan 8.190 nan 0.000 0.430 72 C N 8.619 127.938 119.300 0.031 0.000 2.592 72 C HA 0.159 4.652 4.460 0.055 0.000 0.408 72 C C -0.451 174.487 174.990 -0.087 0.000 1.436 72 C CA -0.627 58.401 59.018 0.018 0.000 1.595 72 C CB 0.166 27.962 27.740 0.094 0.000 2.487 72 C HN 0.818 nan 8.230 nan 0.000 0.610 73 P HA -0.024 nan 4.420 nan 0.000 0.226 73 P C 0.247 177.234 177.300 -0.522 0.000 1.153 73 P CA 1.510 64.320 63.100 -0.482 0.000 0.777 73 P CB -0.051 31.202 31.700 -0.746 0.000 0.794 74 Y N -1.438 118.879 120.300 0.027 0.000 2.503 74 Y HA 0.059 4.642 4.550 0.055 0.000 0.277 74 Y C 2.256 178.169 175.900 0.021 0.000 1.102 74 Y CA 0.439 58.551 58.100 0.020 0.000 1.261 74 Y CB -0.558 37.913 38.460 0.017 0.000 1.096 74 Y HN 0.121 nan 8.280 nan 0.000 0.546 75 C N -3.481 115.905 119.300 0.143 0.000 3.931 75 C HA 0.762 5.256 4.460 0.055 0.000 0.378 75 C C 1.839 176.934 174.990 0.174 0.000 1.554 75 C CA 0.035 59.128 59.018 0.124 0.000 1.926 75 C CB 0.618 28.393 27.740 0.059 0.000 2.837 75 C HN 0.674 nan 8.230 nan 0.000 0.701 76 G N 0.856 109.731 108.800 0.125 0.000 2.176 76 G HA2 -0.186 3.807 3.960 0.055 0.000 0.253 76 G HA3 -0.186 3.807 3.960 0.055 0.000 0.253 76 G C -0.276 174.694 174.900 0.116 0.000 0.979 76 G CA 0.690 45.847 45.100 0.095 0.000 0.641 76 G HN 0.777 nan 8.290 nan 0.000 0.530 77 H N 0.865 119.941 119.070 0.010 0.000 2.547 77 H HA 0.531 5.120 4.556 0.055 0.000 0.362 77 H C 0.717 176.051 175.328 0.010 0.000 1.181 77 H CA -0.072 55.982 56.048 0.010 0.000 1.376 77 H CB 0.513 30.283 29.762 0.013 0.000 1.488 77 H HN 0.428 nan 8.280 nan 0.000 0.583 78 E N 0.793 121.051 120.200 0.097 0.000 2.344 78 E HA 0.106 4.489 4.350 0.055 0.000 0.270 78 E C 0.012 176.659 176.600 0.078 0.000 1.021 78 E CA -0.287 56.151 56.400 0.064 0.000 0.887 78 E CB 0.567 30.288 29.700 0.036 0.000 0.997 78 E HN 0.636 nan 8.360 nan 0.000 0.429 79 T N 0.469 115.060 114.554 0.062 0.000 2.902 79 T HA 0.295 4.678 4.350 0.055 0.000 0.280 79 T C 0.076 174.807 174.700 0.052 0.000 0.992 79 T CA -0.968 61.159 62.100 0.046 0.000 1.015 79 T CB 1.185 70.077 68.868 0.040 0.000 1.044 79 T HN 0.312 nan 8.240 nan 0.000 0.520 80 E N 0.354 120.571 120.200 0.028 0.000 2.191 80 E HA 0.366 4.749 4.350 0.055 0.000 0.274 80 E C -0.974 175.675 176.600 0.082 0.000 0.948 80 E CA -0.797 55.639 56.400 0.059 0.000 0.802 80 E CB 1.386 31.102 29.700 0.026 0.000 1.137 80 E HN 0.599 nan 8.360 nan 0.000 0.397 81 F N 2.984 122.939 119.950 0.009 0.000 2.578 81 F HA -0.025 4.535 4.527 0.055 0.000 0.376 81 F C 0.357 176.171 175.800 0.024 0.000 1.085 81 F CA 0.371 58.384 58.000 0.021 0.000 1.260 81 F CB 0.518 39.531 39.000 0.021 0.000 1.095 81 F HN 0.225 nan 8.300 nan 0.000 0.573 82 V N 5.019 124.429 119.914 -0.840 0.000 2.950 82 V HA 0.316 4.469 4.120 0.055 0.000 0.231 82 V C 0.061 175.665 176.094 -0.817 0.000 1.205 82 V CA 0.193 62.157 62.300 -0.560 0.000 1.239 82 V CB 0.207 31.906 31.823 -0.207 0.000 1.050 82 V HN 0.755 nan 8.190 nan 0.000 0.498 83 R N 0.155 120.075 120.500 -0.967 0.000 2.664 83 R HA 0.416 4.789 4.340 0.055 0.000 0.260 83 R C -1.282 174.848 176.300 -0.283 0.000 1.062 83 R CA -0.629 55.154 56.100 -0.528 0.000 0.902 83 R CB 1.784 31.961 30.300 -0.205 0.000 1.258 83 R HN 0.241 nan 8.270 nan 0.000 0.465 84 R N 2.826 123.351 120.500 0.041 0.000 2.474 84 R HA 0.607 4.980 4.340 0.055 0.000 0.295 84 R C -0.691 175.617 176.300 0.013 0.000 0.980 84 R CA -0.507 55.664 56.100 0.118 0.000 0.934 84 R CB 1.501 31.947 30.300 0.243 0.000 1.101 84 R HN 0.453 nan 8.270 nan 0.000 0.469 85 V N -0.772 119.113 119.914 -0.047 0.000 3.160 85 V HA 0.708 4.861 4.120 0.055 0.000 0.310 85 V C -1.069 174.910 176.094 -0.191 0.000 1.181 85 V CA -0.831 61.376 62.300 -0.156 0.000 1.047 85 V CB 1.994 33.640 31.823 -0.294 0.000 1.068 85 V HN 0.696 nan 8.190 nan 0.000 0.441 86 S N 0.520 116.080 115.700 -0.233 0.000 2.557 86 S HA 0.790 5.293 4.470 0.055 0.000 0.291 86 S C -1.302 173.151 174.600 -0.244 0.000 1.116 86 S CA -0.418 57.712 58.200 -0.115 0.000 0.992 86 S CB 0.779 64.058 63.200 0.132 0.000 1.028 86 S HN 0.586 nan 8.310 nan 0.000 0.484 87 F N 4.958 124.944 119.950 0.059 0.000 2.404 87 F HA 0.531 5.090 4.527 0.053 0.000 0.345 87 F C 0.602 176.353 175.800 -0.082 0.000 1.110 87 F CA -0.836 57.160 58.000 -0.006 0.000 1.130 87 F CB 1.079 40.080 39.000 0.001 0.000 1.129 87 F HN 0.480 nan 8.300 nan 0.000 0.500 88 I N 1.146 121.711 120.570 -0.009 0.000 2.493 88 I HA 0.693 4.896 4.170 0.055 0.000 0.298 88 I C -1.128 174.902 176.117 -0.145 0.000 0.998 88 I CA -0.642 60.507 61.300 -0.252 0.000 1.137 88 I CB 2.016 39.742 38.000 -0.458 0.000 1.310 88 I HN 0.553 nan 8.210 nan 0.000 0.445 89 D N 4.327 124.624 120.400 -0.171 0.000 2.643 89 D HA 0.770 5.443 4.640 0.055 0.000 0.283 89 D C -1.657 174.573 176.300 -0.117 0.000 1.242 89 D CA -0.671 53.260 54.000 -0.115 0.000 0.863 89 D CB 2.110 42.870 40.800 -0.067 0.000 1.382 89 D HN 0.915 nan 8.370 nan 0.000 0.444 90 A N -0.106 122.659 122.820 -0.092 0.000 2.556 90 A HA 0.683 5.036 4.320 0.055 0.000 0.294 90 A C -2.863 174.689 177.584 -0.053 0.000 1.091 90 A CA -1.391 50.603 52.037 -0.072 0.000 0.704 90 A CB 1.734 20.686 19.000 -0.081 0.000 1.300 90 A HN 0.418 nan 8.150 nan 0.000 0.406 91 P HA 0.450 nan 4.420 nan 0.000 0.268 91 P C 0.372 177.659 177.300 -0.023 0.000 1.485 91 P CA 1.609 64.695 63.100 -0.022 0.000 1.102 91 P CB 0.224 31.920 31.700 -0.006 0.000 1.501 92 G N 1.985 110.762 108.800 -0.038 0.000 2.699 92 G HA2 -0.242 3.751 3.960 0.055 0.000 0.686 92 G HA3 -0.242 3.751 3.960 0.055 0.000 0.686 92 G C 0.432 175.330 174.900 -0.004 0.000 1.301 92 G CA -0.207 44.874 45.100 -0.032 0.000 0.816 92 G HN 0.476 nan 8.290 nan 0.000 0.595 93 H N 0.336 119.364 119.070 -0.071 0.000 2.289 93 H HA -0.074 4.512 4.556 0.050 0.000 0.296 93 H C 2.509 177.851 175.328 0.023 0.000 1.091 93 H CA 2.737 58.786 56.048 0.002 0.000 1.274 93 H CB 0.214 29.968 29.762 -0.013 0.000 1.364 93 H HN 0.507 nan 8.280 nan 0.000 0.490 94 E N 0.221 120.419 120.200 -0.002 0.000 2.058 94 E HA -0.168 4.215 4.350 0.055 0.000 0.194 94 E C 2.448 179.007 176.600 -0.068 0.000 0.997 94 E CA 1.061 57.437 56.400 -0.040 0.000 0.801 94 E CB -0.740 28.987 29.700 0.046 0.000 0.746 94 E HN 0.606 nan 8.360 nan 0.000 0.450 95 A N 1.416 124.210 122.820 -0.043 0.000 1.883 95 A HA -0.141 4.212 4.320 0.055 0.000 0.217 95 A C 1.578 179.113 177.584 -0.082 0.000 1.186 95 A CA 0.652 52.660 52.037 -0.049 0.000 0.624 95 A CB -0.615 18.365 19.000 -0.033 0.000 0.822 95 A HN 0.234 nan 8.150 nan 0.000 0.444 102 A N 0.245 123.025 122.820 -0.067 0.000 1.975 102 A HA 0.399 4.752 4.320 0.055 0.000 0.215 102 A C 1.379 178.933 177.584 -0.049 0.000 1.170 102 A CA 1.469 53.474 52.037 -0.053 0.000 0.656 102 A CB -0.233 18.738 19.000 -0.050 0.000 0.821 102 A HN 0.352 nan 8.150 nan 0.000 0.449 103 G N -1.300 107.468 108.800 -0.052 0.000 4.951 103 G HA2 0.457 4.450 3.960 0.055 0.000 0.282 103 G HA3 0.457 4.450 3.960 0.055 0.000 0.282 103 G C 0.781 175.656 174.900 -0.041 0.000 1.301 103 G CA 0.677 45.755 45.100 -0.037 0.000 0.975 103 G HN 0.497 nan 8.290 nan 0.000 0.589 104 A N 0.882 123.669 122.820 -0.055 0.000 1.978 104 A HA -0.083 4.270 4.320 0.055 0.000 0.220 104 A C 2.614 180.178 177.584 -0.034 0.000 1.170 104 A CA 2.312 54.314 52.037 -0.057 0.000 0.636 104 A CB -0.336 18.619 19.000 -0.075 0.000 0.810 104 A HN 1.117 nan 8.150 nan 0.000 0.448 105 S N -0.921 114.767 115.700 -0.021 0.000 2.547 105 S HA 0.157 4.660 4.470 0.055 0.000 0.235 105 S C 0.743 175.351 174.600 0.013 0.000 0.980 105 S CA 0.186 58.384 58.200 -0.004 0.000 0.941 105 S CB -0.665 62.536 63.200 0.003 0.000 0.763 105 S HN 0.408 nan 8.310 nan 0.000 0.532 109 G N 0.407 109.200 108.800 -0.012 0.000 2.451 109 G HA2 0.675 4.668 3.960 0.055 0.000 0.292 109 G HA3 0.675 4.668 3.960 0.055 0.000 0.292 109 G C -1.947 172.953 174.900 0.001 0.000 1.427 109 G CA 0.088 45.188 45.100 -0.000 0.000 0.792 109 G HN 0.335 nan 8.290 nan 0.000 0.498 110 A N -0.664 122.161 122.820 0.010 0.000 2.594 110 A HA 0.802 5.155 4.320 0.055 0.000 0.295 110 A C -1.344 176.253 177.584 0.021 0.000 1.071 110 A CA -0.567 51.476 52.037 0.011 0.000 0.685 110 A CB 1.292 20.281 19.000 -0.018 0.000 1.285 110 A HN 0.886 nan 8.150 nan 0.000 0.405 111 I N 1.792 122.381 120.570 0.033 0.000 2.355 111 I HA 0.272 4.475 4.170 0.055 0.000 0.288 111 I C -0.875 175.241 176.117 -0.001 0.000 0.999 111 I CA -0.664 60.650 61.300 0.024 0.000 1.163 111 I CB 1.568 39.599 38.000 0.050 0.000 1.316 111 I HN 0.545 nan 8.210 nan 0.000 0.454 112 L N 9.041 130.263 121.223 -0.001 0.000 2.261 112 L HA 0.353 4.726 4.340 0.055 0.000 0.289 112 L C -0.326 176.568 176.870 0.041 0.000 1.059 112 L CA -0.097 54.756 54.840 0.021 0.000 0.816 112 L CB 1.001 43.084 42.059 0.041 0.000 1.191 112 L HN 0.265 nan 8.230 nan 0.000 0.431 113 V N 7.254 127.198 119.914 0.051 0.000 2.432 113 V HA 0.375 4.528 4.120 0.055 0.000 0.271 113 V C 0.332 176.514 176.094 0.146 0.000 1.046 113 V CA -0.177 62.169 62.300 0.076 0.000 0.945 113 V CB 0.913 32.776 31.823 0.067 0.000 0.992 113 V HN 0.571 nan 8.190 nan 0.000 0.471 114 I N 4.016 124.665 120.570 0.132 0.000 2.478 114 I HA 0.569 4.772 4.170 0.055 0.000 0.287 114 I C 0.306 176.476 176.117 0.088 0.000 1.042 114 I CA -0.695 60.705 61.300 0.166 0.000 1.067 114 I CB 1.914 39.978 38.000 0.107 0.000 1.233 114 I HN 0.634 nan 8.210 nan 0.000 0.431 115 A N 4.234 127.078 122.820 0.040 0.000 2.409 115 A HA 0.572 4.925 4.320 0.055 0.000 0.267 115 A C 1.101 178.592 177.584 -0.156 0.000 1.127 115 A CA 0.088 51.980 52.037 -0.243 0.000 0.795 115 A CB 0.743 19.212 19.000 -0.885 0.000 1.061 115 A HN 0.953 nan 8.150 nan 0.000 0.502 116 A N 2.300 125.059 122.820 -0.102 0.000 2.119 116 A HA -0.085 4.268 4.320 0.055 0.000 0.216 116 A C 1.685 179.219 177.584 -0.084 0.000 1.152 116 A CA 1.291 53.293 52.037 -0.060 0.000 0.708 116 A CB -0.646 18.339 19.000 -0.024 0.000 0.805 116 A HN 0.953 nan 8.150 nan 0.000 0.460 117 N N -0.471 118.148 118.700 -0.135 0.000 2.520 117 N HA -0.077 4.696 4.740 0.055 0.000 0.185 117 N C -0.159 175.272 175.510 -0.131 0.000 1.068 117 N CA 0.340 53.311 53.050 -0.132 0.000 0.911 117 N CB 0.057 38.443 38.487 -0.168 0.000 0.961 117 N HN 0.555 nan 8.380 nan 0.000 0.446 118 E N -0.337 119.776 120.200 -0.145 0.000 2.199 118 E HA 0.187 4.570 4.350 0.055 0.000 0.265 118 E C -1.939 174.620 176.600 -0.068 0.000 0.882 118 E CA -2.149 54.189 56.400 -0.103 0.000 0.759 118 E CB 2.102 31.739 29.700 -0.105 0.000 1.148 118 E HN 0.055 nan 8.360 nan 0.000 0.412 119 P HA -0.208 nan 4.420 nan 0.000 0.212 119 P C -0.081 177.184 177.300 -0.058 0.000 0.907 119 P CA 0.805 63.877 63.100 -0.047 0.000 0.993 119 P CB 0.185 31.859 31.700 -0.043 0.000 0.646 120 C N -0.831 118.427 119.300 -0.069 0.000 2.534 120 C HA 0.320 4.813 4.460 0.055 0.000 0.385 120 C C -1.997 172.902 174.990 -0.150 0.000 1.264 120 C CA -1.181 57.777 59.018 -0.100 0.000 2.342 120 C CB -0.583 27.104 27.740 -0.089 0.000 2.564 120 C HN 0.299 nan 8.230 nan 0.000 0.603 121 P HA 0.127 nan 4.420 nan 0.000 0.261 121 P C 0.134 177.255 177.300 -0.299 0.000 1.203 121 P CA 0.298 63.153 63.100 -0.409 0.000 0.767 121 P CB 0.302 31.446 31.700 -0.927 0.000 0.785 122 R N 5.892 126.270 120.500 -0.203 0.000 2.811 122 R HA -0.003 4.370 4.340 0.055 0.000 0.265 122 R C -1.385 174.797 176.300 -0.196 0.000 1.026 122 R CA -0.821 55.180 56.100 -0.165 0.000 1.142 122 R CB -0.161 30.057 30.300 -0.137 0.000 1.027 122 R HN 0.315 nan 8.270 nan 0.000 0.465 123 P HA -0.164 nan 4.420 nan 0.000 0.215 123 P C 0.582 177.732 177.300 -0.251 0.000 1.157 123 P CA 1.339 64.335 63.100 -0.173 0.000 0.868 123 P CB 0.210 31.820 31.700 -0.151 0.000 0.788 124 Q N -1.180 118.394 119.800 -0.376 0.000 2.061 124 Q HA -0.122 4.251 4.340 0.055 0.000 0.204 124 Q C 2.187 177.755 176.000 -0.720 0.000 0.984 124 Q CA 2.078 57.471 55.803 -0.683 0.000 0.846 124 Q CB -1.817 26.566 28.738 -0.592 0.000 0.902 124 Q HN 0.217 nan 8.270 nan 0.000 0.421 125 T N 0.510 114.834 114.554 -0.384 0.000 2.759 125 T HA -0.155 4.228 4.350 0.055 0.000 0.269 125 T C 1.658 176.413 174.700 0.091 0.000 1.042 125 T CA 1.391 63.440 62.100 -0.084 0.000 1.140 125 T CB -0.155 68.695 68.868 -0.029 0.000 0.864 125 T HN 0.256 nan 8.240 nan 0.000 0.455 126 R N 0.894 121.396 120.500 0.003 0.000 2.096 126 R HA -0.046 4.327 4.340 0.055 0.000 0.235 126 R C 2.515 178.912 176.300 0.162 0.000 1.127 126 R CA 1.278 57.485 56.100 0.179 0.000 0.968 126 R CB -0.175 30.157 30.300 0.053 0.000 0.861 126 R HN 0.552 nan 8.270 nan 0.000 0.440 127 E N -0.486 119.751 120.200 0.062 0.000 2.152 127 E HA -0.138 4.245 4.350 0.055 0.000 0.192 127 E C 1.767 178.473 176.600 0.177 0.000 0.983 127 E CA 0.799 57.271 56.400 0.120 0.000 0.818 127 E CB -0.068 29.746 29.700 0.190 0.000 0.758 127 E HN 0.611 nan 8.360 nan 0.000 0.467 128 H N 0.253 119.435 119.070 0.186 0.000 2.319 128 H HA -0.101 4.487 4.556 0.053 0.000 0.299 128 H C 1.185 176.554 175.328 0.068 0.000 1.092 128 H CA 0.027 56.143 56.048 0.114 0.000 1.302 128 H CB 0.067 29.907 29.762 0.130 0.000 1.373 128 H HN 0.026 nan 8.280 nan 0.000 0.497 132 L N 0.325 121.527 121.223 -0.035 0.000 2.083 132 L HA -0.199 4.174 4.340 0.055 0.000 0.209 132 L C 2.672 179.501 176.870 -0.068 0.000 1.083 132 L CA 2.015 56.824 54.840 -0.052 0.000 0.752 132 L CB -0.254 41.782 42.059 -0.039 0.000 0.899 132 L HN 0.640 nan 8.230 nan 0.000 0.433 133 Q N 0.696 120.458 119.800 -0.063 0.000 2.046 133 Q HA -0.168 4.205 4.340 0.055 0.000 0.200 133 Q C 2.108 178.057 176.000 -0.085 0.000 0.975 133 Q CA 1.728 57.491 55.803 -0.066 0.000 0.836 133 Q CB -0.211 28.496 28.738 -0.052 0.000 0.896 133 Q HN 0.439 nan 8.270 nan 0.000 0.428 134 I N 0.632 121.135 120.570 -0.111 0.000 2.163 134 I HA -0.269 3.934 4.170 0.055 0.000 0.243 134 I C 2.032 178.011 176.117 -0.229 0.000 1.085 134 I CA 1.510 62.692 61.300 -0.197 0.000 1.347 134 I CB -0.421 37.388 38.000 -0.318 0.000 1.044 134 I HN 0.393 nan 8.210 nan 0.000 0.408 135 I N -1.451 119.003 120.570 -0.193 0.000 3.684 135 I HA 0.304 4.507 4.170 0.055 0.000 0.304 135 I C 1.302 177.354 176.117 -0.107 0.000 1.278 135 I CA 0.520 61.722 61.300 -0.163 0.000 1.272 135 I CB -0.583 37.330 38.000 -0.145 0.000 1.029 135 I HN 0.283 nan 8.210 nan 0.000 0.458 136 G N 2.304 111.049 108.800 -0.092 0.000 2.273 136 G HA2 -0.332 3.661 3.960 0.055 0.000 0.280 136 G HA3 -0.332 3.661 3.960 0.055 0.000 0.280 136 G C -0.026 174.843 174.900 -0.052 0.000 1.047 136 G CA 0.528 45.590 45.100 -0.065 0.000 0.869 136 G HN 0.626 nan 8.290 nan 0.000 0.502 137 Q N -0.023 119.744 119.800 -0.054 0.000 2.377 137 Q HA 0.580 4.953 4.340 0.055 0.000 0.249 137 Q C 1.113 177.093 176.000 -0.034 0.000 1.005 137 Q CA -0.184 55.595 55.803 -0.041 0.000 0.912 137 Q CB 0.610 29.321 28.738 -0.044 0.000 1.223 137 Q HN 0.482 nan 8.270 nan 0.000 0.459 138 K N 2.404 122.791 120.400 -0.021 0.000 2.360 138 K HA 0.228 4.581 4.320 0.055 0.000 0.196 138 K C -0.187 176.419 176.600 0.010 0.000 1.049 138 K CA -0.114 56.165 56.287 -0.013 0.000 1.049 138 K CB 0.653 33.148 32.500 -0.009 0.000 0.881 138 K HN 0.428 nan 8.250 nan 0.000 0.542 139 N N 2.298 121.007 118.700 0.016 0.000 3.050 139 N HA 0.130 4.903 4.740 0.055 0.000 0.289 139 N C -0.651 174.882 175.510 0.038 0.000 1.209 139 N CA 0.530 53.609 53.050 0.048 0.000 1.154 139 N CB 0.079 38.588 38.487 0.037 0.000 1.444 139 N HN 0.173 nan 8.380 nan 0.000 0.529 140 I N 1.097 121.679 120.570 0.020 0.000 2.562 140 I HA 0.473 4.676 4.170 0.055 0.000 0.301 140 I C 0.192 176.268 176.117 -0.069 0.000 1.003 140 I CA -0.790 60.498 61.300 -0.020 0.000 1.127 140 I CB 1.790 39.763 38.000 -0.045 0.000 1.304 140 I HN -0.027 nan 8.210 nan 0.000 0.446 141 I N 5.824 126.351 120.570 -0.072 0.000 2.533 141 I HA 0.422 4.625 4.170 0.055 0.000 0.290 141 I C -0.712 175.350 176.117 -0.091 0.000 1.056 141 I CA -0.503 60.718 61.300 -0.132 0.000 1.057 141 I CB 2.348 40.303 38.000 -0.076 0.000 1.240 141 I HN 0.350 nan 8.210 nan 0.000 0.423 142 I N 5.286 125.786 120.570 -0.117 0.000 2.321 142 I HA 0.465 4.668 4.170 0.055 0.000 0.291 142 I C 0.232 176.316 176.117 -0.055 0.000 0.998 142 I CA -0.404 60.853 61.300 -0.071 0.000 1.227 142 I CB 1.664 39.610 38.000 -0.090 0.000 1.368 142 I HN 0.592 nan 8.210 nan 0.000 0.466 143 A N 6.617 129.425 122.820 -0.019 0.000 2.280 143 A HA 0.291 4.644 4.320 0.055 0.000 0.320 143 A C -0.103 177.484 177.584 0.004 0.000 1.366 143 A CA -0.452 51.580 52.037 -0.008 0.000 0.938 143 A CB 0.471 19.470 19.000 -0.002 0.000 1.157 143 A HN 0.755 nan 8.150 nan 0.000 0.536 144 Q N 3.397 123.198 119.800 0.002 0.000 2.553 144 Q HA 0.080 4.453 4.340 0.055 0.000 0.221 144 Q C -0.065 175.937 176.000 0.004 0.000 1.219 144 Q CA -0.085 55.723 55.803 0.008 0.000 0.955 144 Q CB -0.030 28.722 28.738 0.025 0.000 1.399 144 Q HN 0.902 nan 8.270 nan 0.000 0.551 145 N N 2.286 120.984 118.700 -0.004 0.000 2.408 145 N HA 0.053 4.826 4.740 0.055 0.000 0.260 145 N C -0.563 174.916 175.510 -0.052 0.000 1.242 145 N CA -0.132 52.906 53.050 -0.020 0.000 0.959 145 N CB 0.466 38.949 38.487 -0.007 0.000 1.201 145 N HN 0.510 nan 8.380 nan 0.000 0.511 146 K N 0.487 120.847 120.400 -0.067 0.000 3.117 146 K HA -0.150 4.203 4.320 0.055 0.000 0.269 146 K C 1.056 177.605 176.600 -0.085 0.000 1.098 146 K CA 0.537 56.767 56.287 -0.095 0.000 0.785 146 K CB -1.900 30.532 32.500 -0.112 0.000 1.242 146 K HN 0.599 nan 8.250 nan 0.000 0.491 147 I N -1.093 119.439 120.570 -0.063 0.000 2.756 147 I HA -0.156 4.047 4.170 0.055 0.000 0.262 147 I C 2.052 178.141 176.117 -0.047 0.000 1.225 147 I CA 1.320 62.596 61.300 -0.039 0.000 1.472 147 I CB -0.256 37.737 38.000 -0.011 0.000 1.094 147 I HN 0.181 nan 8.210 nan 0.000 0.454 148 E N 2.388 122.533 120.200 -0.092 0.000 2.511 148 E HA -0.069 4.314 4.350 0.055 0.000 0.196 148 E C 1.621 178.183 176.600 -0.064 0.000 1.066 148 E CA 0.640 56.986 56.400 -0.090 0.000 0.871 148 E CB -0.272 29.264 29.700 -0.274 0.000 0.863 148 E HN 0.670 nan 8.360 nan 0.000 0.520 149 L N 0.848 122.030 121.223 -0.068 0.000 2.616 149 L HA 0.197 4.570 4.340 0.055 0.000 0.229 149 L C 0.765 177.613 176.870 -0.038 0.000 1.110 149 L CA -0.114 54.695 54.840 -0.052 0.000 0.884 149 L CB 0.788 42.807 42.059 -0.067 0.000 1.115 149 L HN -0.015 nan 8.230 nan 0.000 0.481 150 V N -3.813 116.081 119.914 -0.033 0.000 3.001 150 V HA 0.474 4.627 4.120 0.055 0.000 0.314 150 V C -0.637 175.449 176.094 -0.014 0.000 1.099 150 V CA -1.136 61.149 62.300 -0.025 0.000 0.989 150 V CB 1.931 33.737 31.823 -0.029 0.000 1.040 150 V HN 0.120 nan 8.190 nan 0.000 0.434 151 D N 1.887 122.281 120.400 -0.010 0.000 2.384 151 D HA 0.060 4.733 4.640 0.055 0.000 0.244 151 D C 0.855 177.151 176.300 -0.006 0.000 1.251 151 D CA -0.217 53.780 54.000 -0.006 0.000 0.961 151 D CB 1.375 42.171 40.800 -0.006 0.000 1.116 151 D HN 0.699 nan 8.370 nan 0.000 0.484 152 K N 0.251 120.648 120.400 -0.006 0.000 2.063 152 K HA -0.273 4.080 4.320 0.055 0.000 0.208 152 K C 1.786 178.380 176.600 -0.011 0.000 1.048 152 K CA 1.870 58.151 56.287 -0.009 0.000 0.928 152 K CB -0.271 32.223 32.500 -0.011 0.000 0.713 152 K HN 0.372 nan 8.250 nan 0.000 0.442 153 E N 0.782 120.976 120.200 -0.009 0.000 2.072 153 E HA -0.058 4.325 4.350 0.055 0.000 0.190 153 E C 1.552 178.150 176.600 -0.003 0.000 0.982 153 E CA 1.515 57.910 56.400 -0.009 0.000 0.803 153 E CB -0.019 29.677 29.700 -0.008 0.000 0.755 153 E HN 0.377 nan 8.360 nan 0.000 0.453 154 K N -0.270 120.128 120.400 -0.003 0.000 2.283 154 K HA 0.004 4.357 4.320 0.055 0.000 0.202 154 K C 1.969 178.574 176.600 0.009 0.000 1.048 154 K CA 0.754 57.040 56.287 -0.001 0.000 0.948 154 K CB -0.044 32.451 32.500 -0.009 0.000 0.742 154 K HN 0.162 nan 8.250 nan 0.000 0.458 155 A N 1.336 124.162 122.820 0.010 0.000 1.898 155 A HA -0.098 4.255 4.320 0.055 0.000 0.216 155 A C 2.022 179.641 177.584 0.057 0.000 1.181 155 A CA 1.067 53.121 52.037 0.027 0.000 0.620 155 A CB -0.454 18.556 19.000 0.017 0.000 0.819 155 A HN 0.148 nan 8.150 nan 0.000 0.442 156 L N -0.854 120.384 121.223 0.025 0.000 2.156 156 L HA -0.131 4.242 4.340 0.055 0.000 0.208 156 L C 2.583 179.495 176.870 0.071 0.000 1.095 156 L CA 1.503 56.354 54.840 0.018 0.000 0.770 156 L CB -0.434 41.604 42.059 -0.036 0.000 0.914 156 L HN 0.449 nan 8.230 nan 0.000 0.439 157 E N 1.103 121.333 120.200 0.050 0.000 2.046 157 E HA -0.231 4.152 4.350 0.055 0.000 0.190 157 E C 1.825 178.466 176.600 0.068 0.000 0.982 157 E CA 1.537 57.967 56.400 0.049 0.000 0.800 157 E CB -0.153 29.561 29.700 0.023 0.000 0.756 157 E HN 0.325 nan 8.360 nan 0.000 0.449 158 N N -0.970 117.768 118.700 0.062 0.000 2.104 158 N HA -0.236 4.537 4.740 0.055 0.000 0.190 158 N C 1.822 177.386 175.510 0.090 0.000 1.024 158 N CA 1.610 54.691 53.050 0.051 0.000 0.853 158 N CB -0.506 38.000 38.487 0.031 0.000 1.008 158 N HN 0.314 nan 8.380 nan 0.000 0.424 159 Y N 1.034 121.335 120.300 0.001 0.000 2.114 159 Y HA -0.198 4.387 4.550 0.059 0.000 0.282 159 Y C 2.276 178.186 175.900 0.018 0.000 1.165 159 Y CA 1.758 59.863 58.100 0.009 0.000 1.148 159 Y CB -0.068 38.393 38.460 0.001 0.000 0.972 159 Y HN 0.090 nan 8.280 nan 0.000 0.504 160 R N -0.190 120.465 120.500 0.259 0.000 2.081 160 R HA -0.217 4.156 4.340 0.055 0.000 0.235 160 R C 2.240 178.593 176.300 0.087 0.000 1.131 160 R CA 1.934 58.135 56.100 0.167 0.000 0.960 160 R CB -0.495 29.874 30.300 0.114 0.000 0.856 160 R HN 0.536 nan 8.270 nan 0.000 0.436 161 Q N 0.454 120.292 119.800 0.063 0.000 2.096 161 Q HA -0.139 4.234 4.340 0.055 0.000 0.204 161 Q C 2.213 178.253 176.000 0.067 0.000 0.982 161 Q CA 1.355 57.184 55.803 0.043 0.000 0.850 161 Q CB -0.169 28.575 28.738 0.009 0.000 0.901 161 Q HN 0.400 nan 8.270 nan 0.000 0.422 162 I N 0.626 121.218 120.570 0.036 0.000 2.226 162 I HA -0.269 3.934 4.170 0.055 0.000 0.245 162 I C 2.296 178.438 176.117 0.042 0.000 1.100 162 I CA 0.920 62.258 61.300 0.063 0.000 1.374 162 I CB -0.260 37.692 38.000 -0.080 0.000 1.057 162 I HN 0.092 nan 8.210 nan 0.000 0.413 163 K N 0.978 121.356 120.400 -0.038 0.000 2.103 163 K HA -0.181 4.172 4.320 0.055 0.000 0.207 163 K C 1.893 178.507 176.600 0.024 0.000 1.048 163 K CA 1.512 57.783 56.287 -0.027 0.000 0.930 163 K CB -0.271 32.239 32.500 0.016 0.000 0.716 163 K HN 0.488 nan 8.250 nan 0.000 0.444 164 E N -0.629 119.610 120.200 0.065 0.000 2.152 164 E HA -0.107 4.276 4.350 0.055 0.000 0.192 164 E C 1.830 178.504 176.600 0.124 0.000 0.983 164 E CA 0.448 56.894 56.400 0.076 0.000 0.818 164 E CB -0.163 29.582 29.700 0.075 0.000 0.758 164 E HN 0.284 nan 8.360 nan 0.000 0.467 165 F N 1.879 121.815 119.950 -0.025 0.000 2.186 165 F HA -0.108 4.450 4.527 0.052 0.000 0.299 165 F C 2.138 177.924 175.800 -0.023 0.000 1.090 165 F CA 0.973 58.959 58.000 -0.022 0.000 1.307 165 F CB 0.144 39.129 39.000 -0.026 0.000 1.019 165 F HN -0.049 nan 8.300 nan 0.000 0.489 166 I N -1.359 119.092 120.570 -0.198 0.000 3.578 166 I HA 0.076 4.279 4.170 0.055 0.000 0.295 166 I C 0.683 176.695 176.117 -0.174 0.000 1.280 166 I CA -0.005 61.105 61.300 -0.316 0.000 1.347 166 I CB -0.894 36.965 38.000 -0.236 0.000 1.051 166 I HN 0.063 nan 8.210 nan 0.000 0.460 167 E N 2.549 122.695 120.200 -0.091 0.000 2.480 167 E HA 0.169 4.552 4.350 0.055 0.000 0.258 167 E C 1.245 177.810 176.600 -0.060 0.000 0.984 167 E CA 0.969 57.337 56.400 -0.054 0.000 0.930 167 E CB 0.191 29.881 29.700 -0.017 0.000 0.936 167 E HN 0.571 nan 8.360 nan 0.000 0.466 168 G N 3.189 111.958 108.800 -0.051 0.000 2.162 168 G HA2 -0.299 3.694 3.960 0.055 0.000 0.260 168 G HA3 -0.299 3.694 3.960 0.055 0.000 0.260 168 G C 0.293 175.156 174.900 -0.062 0.000 0.976 168 G CA 0.690 45.763 45.100 -0.044 0.000 0.655 168 G HN 0.845 nan 8.290 nan 0.000 0.533 169 T N -3.357 111.141 114.554 -0.094 0.000 2.919 169 T HA 0.660 5.043 4.350 0.055 0.000 0.282 169 T C 1.710 176.353 174.700 -0.095 0.000 1.020 169 T CA 0.542 62.575 62.100 -0.111 0.000 0.994 169 T CB 1.601 70.356 68.868 -0.188 0.000 1.180 169 T HN 1.261 nan 8.240 nan 0.000 0.566 170 V N -1.553 118.307 119.914 -0.090 0.000 3.026 170 V HA 0.193 4.346 4.120 0.055 0.000 0.265 170 V C 2.215 178.264 176.094 -0.076 0.000 1.121 170 V CA 1.415 63.673 62.300 -0.070 0.000 1.142 170 V CB -1.849 29.936 31.823 -0.063 0.000 0.730 170 V HN 1.003 nan 8.190 nan 0.000 0.503 171 A N -0.148 122.605 122.820 -0.113 0.000 2.348 171 A HA 0.199 4.552 4.320 0.055 0.000 0.224 171 A C 2.029 179.543 177.584 -0.117 0.000 1.227 171 A CA 0.527 52.493 52.037 -0.119 0.000 0.885 171 A CB -0.283 18.621 19.000 -0.160 0.000 0.933 171 A HN 0.615 nan 8.150 nan 0.000 0.506 172 E N 1.115 121.255 120.200 -0.101 0.000 2.114 172 E HA -0.243 4.140 4.350 0.055 0.000 0.199 172 E C 0.694 177.259 176.600 -0.059 0.000 1.008 172 E CA 1.669 58.021 56.400 -0.080 0.000 0.810 172 E CB -0.103 29.563 29.700 -0.057 0.000 0.739 172 E HN 0.561 nan 8.360 nan 0.000 0.456 173 N N 0.165 118.842 118.700 -0.038 0.000 2.314 173 N HA 0.117 4.890 4.740 0.055 0.000 0.200 173 N C -0.574 174.910 175.510 -0.044 0.000 1.135 173 N CA 0.520 53.563 53.050 -0.012 0.000 0.835 173 N CB 0.695 39.202 38.487 0.033 0.000 0.989 173 N HN 0.133 nan 8.380 nan 0.000 0.478 174 A N 2.016 124.773 122.820 -0.105 0.000 2.425 174 A HA 0.410 4.763 4.320 0.055 0.000 0.249 174 A C -2.134 175.280 177.584 -0.282 0.000 1.084 174 A CA -0.863 51.051 52.037 -0.206 0.000 0.781 174 A CB 0.001 18.901 19.000 -0.167 0.000 1.019 174 A HN -0.027 nan 8.150 nan 0.000 0.490 175 P HA 0.392 nan 4.420 nan 0.000 0.275 175 P C -0.866 176.282 177.300 -0.253 0.000 1.228 175 P CA 0.024 62.887 63.100 -0.396 0.000 0.786 175 P CB 0.552 31.860 31.700 -0.653 0.000 0.927 176 I N 3.175 123.650 120.570 -0.159 0.000 2.355 176 I HA 0.361 4.564 4.170 0.055 0.000 0.288 176 I C -0.063 176.047 176.117 -0.012 0.000 0.999 176 I CA -0.422 60.786 61.300 -0.153 0.000 1.163 176 I CB 0.804 38.557 38.000 -0.411 0.000 1.316 176 I HN 0.098 nan 8.210 nan 0.000 0.454 177 I N 8.401 128.959 120.570 -0.020 0.000 2.354 177 I HA 0.332 4.535 4.170 0.055 0.000 0.286 177 I C -2.418 173.724 176.117 0.041 0.000 1.007 177 I CA -2.040 59.274 61.300 0.022 0.000 1.167 177 I CB 1.473 39.469 38.000 -0.006 0.000 1.320 177 I HN 0.206 nan 8.210 nan 0.000 0.458 178 P HA 0.260 nan 4.420 nan 0.000 0.276 178 P C -0.770 176.552 177.300 0.036 0.000 1.253 178 P CA 0.090 63.227 63.100 0.062 0.000 0.766 178 P CB 0.379 32.124 31.700 0.075 0.000 0.845 179 I N -0.999 119.584 120.570 0.022 0.000 3.095 179 I HA 0.751 4.954 4.170 0.055 0.000 0.310 179 I C -0.835 175.279 176.117 -0.004 0.000 1.196 179 I CA -1.028 60.282 61.300 0.017 0.000 0.985 179 I CB 2.705 40.715 38.000 0.018 0.000 1.250 179 I HN 0.075 nan 8.210 nan 0.000 0.446 180 S N 2.320 118.018 115.700 -0.003 0.000 2.664 180 S HA 0.674 5.177 4.470 0.055 0.000 0.262 180 S C 0.625 175.213 174.600 -0.021 0.000 1.229 180 S CA 0.032 58.202 58.200 -0.050 0.000 1.151 180 S CB 1.175 64.326 63.200 -0.082 0.000 1.054 180 S HN 0.976 nan 8.310 nan 0.000 0.483 181 A N 4.488 127.292 122.820 -0.027 0.000 1.972 181 A HA 0.019 4.372 4.320 0.055 0.000 0.219 181 A C 1.838 179.425 177.584 0.004 0.000 1.169 181 A CA 1.227 53.260 52.037 -0.007 0.000 0.635 181 A CB -0.518 18.473 19.000 -0.016 0.000 0.810 181 A HN 0.757 nan 8.150 nan 0.000 0.446 182 L N -0.829 120.377 121.223 -0.029 0.000 2.027 182 L HA -0.120 4.253 4.340 0.055 0.000 0.206 182 L C 2.249 179.203 176.870 0.140 0.000 1.074 182 L CA 2.205 57.051 54.840 0.011 0.000 0.745 182 L CB -0.593 41.425 42.059 -0.068 0.000 0.898 182 L HN 0.593 nan 8.230 nan 0.000 0.433 183 H N -1.744 117.331 119.070 0.009 0.000 2.525 183 H HA 0.222 4.811 4.556 0.056 0.000 0.275 183 H C 1.274 176.615 175.328 0.021 0.000 0.984 183 H CA 0.293 56.347 56.048 0.011 0.000 1.264 183 H CB 0.218 29.989 29.762 0.015 0.000 1.432 183 H HN 0.483 nan 8.280 nan 0.000 0.549 184 G N 0.856 109.743 108.800 0.145 0.000 2.132 184 G HA2 -0.251 3.742 3.960 0.055 0.000 0.228 184 G HA3 -0.251 3.742 3.960 0.055 0.000 0.228 184 G C 0.187 175.174 174.900 0.144 0.000 1.000 184 G CA 0.055 45.224 45.100 0.114 0.000 0.693 184 G HN 0.592 nan 8.290 nan 0.000 0.515 185 A N -0.157 122.742 122.820 0.132 0.000 2.409 185 A HA 0.639 4.992 4.320 0.055 0.000 0.267 185 A C 1.229 178.866 177.584 0.089 0.000 1.127 185 A CA 1.010 53.117 52.037 0.116 0.000 0.795 185 A CB -0.005 19.057 19.000 0.103 0.000 1.061 185 A HN 1.377 nan 8.150 nan 0.000 0.502 186 N N 0.461 119.211 118.700 0.083 0.000 2.828 186 N HA -0.166 4.607 4.740 0.055 0.000 0.248 186 N C 0.669 176.224 175.510 0.076 0.000 1.044 186 N CA 1.145 54.229 53.050 0.057 0.000 0.851 186 N CB -1.089 37.422 38.487 0.041 0.000 1.136 186 N HN 0.588 nan 8.380 nan 0.000 0.572 187 I N 0.874 121.516 120.570 0.120 0.000 2.361 187 I HA -0.204 3.999 4.170 0.055 0.000 0.251 187 I C 2.178 178.386 176.117 0.151 0.000 1.133 187 I CA 1.797 63.173 61.300 0.127 0.000 1.413 187 I CB -1.024 37.062 38.000 0.144 0.000 1.073 187 I HN 0.356 nan 8.210 nan 0.000 0.424 188 D N 1.145 121.657 120.400 0.187 0.000 2.144 188 D HA -0.130 4.543 4.640 0.055 0.000 0.199 188 D C 2.078 178.432 176.300 0.090 0.000 0.984 188 D CA 0.972 55.074 54.000 0.170 0.000 0.834 188 D CB -0.851 39.973 40.800 0.040 0.000 0.955 188 D HN 0.227 nan 8.370 nan 0.000 0.465 189 V N 0.751 120.692 119.914 0.046 0.000 2.427 189 V HA -0.190 3.963 4.120 0.055 0.000 0.248 189 V C 2.602 178.711 176.094 0.025 0.000 1.051 189 V CA 1.228 63.542 62.300 0.024 0.000 1.048 189 V CB -0.610 31.224 31.823 0.018 0.000 0.666 189 V HN 0.152 nan 8.190 nan 0.000 0.456 190 L N 0.045 121.293 121.223 0.041 0.000 2.056 190 L HA -0.080 4.293 4.340 0.055 0.000 0.207 190 L C 2.347 179.247 176.870 0.051 0.000 1.078 190 L CA 1.858 56.722 54.840 0.040 0.000 0.749 190 L CB -0.520 41.566 42.059 0.045 0.000 0.901 190 L HN 0.122 nan 8.230 nan 0.000 0.433 191 V N 0.027 119.983 119.914 0.070 0.000 2.343 191 V HA -0.305 3.848 4.120 0.055 0.000 0.247 191 V C 2.644 178.699 176.094 -0.066 0.000 1.051 191 V CA 2.136 64.479 62.300 0.073 0.000 1.036 191 V CB -0.776 31.139 31.823 0.153 0.000 0.654 191 V HN 0.541 nan 8.190 nan 0.000 0.451 192 K N 0.346 120.639 120.400 -0.178 0.000 2.147 192 K HA -0.136 4.217 4.320 0.055 0.000 0.205 192 K C 2.137 178.619 176.600 -0.196 0.000 1.049 192 K CA 1.384 57.386 56.287 -0.475 0.000 0.936 192 K CB -0.286 31.956 32.500 -0.430 0.000 0.722 192 K HN 0.430 nan 8.250 nan 0.000 0.446 193 A N 1.174 123.983 122.820 -0.018 0.000 1.930 193 A HA -0.104 4.249 4.320 0.055 0.000 0.217 193 A C 2.007 179.692 177.584 0.169 0.000 1.175 193 A CA 1.212 53.345 52.037 0.160 0.000 0.627 193 A CB -0.480 18.576 19.000 0.094 0.000 0.815 193 A HN 0.342 nan 8.150 nan 0.000 0.443 194 I N -0.382 120.229 120.570 0.067 0.000 2.286 194 I HA -0.213 3.990 4.170 0.055 0.000 0.248 194 I C 2.391 178.514 176.117 0.010 0.000 1.115 194 I CA 1.168 62.507 61.300 0.066 0.000 1.392 194 I CB -0.236 37.809 38.000 0.075 0.000 1.065 194 I HN 0.293 nan 8.210 nan 0.000 0.418 195 E N 0.602 120.761 120.200 -0.069 0.000 2.107 195 E HA -0.176 4.207 4.350 0.055 0.000 0.191 195 E C 1.647 178.178 176.600 -0.114 0.000 0.982 195 E CA 1.108 57.441 56.400 -0.112 0.000 0.809 195 E CB -0.197 29.372 29.700 -0.219 0.000 0.756 195 E HN 0.504 nan 8.360 nan 0.000 0.459 196 D N -0.656 119.672 120.400 -0.120 0.000 2.183 196 D HA -0.037 4.636 4.640 0.055 0.000 0.205 196 D C 1.428 177.474 176.300 -0.424 0.000 0.962 196 D CA 0.659 54.500 54.000 -0.266 0.000 0.849 196 D CB -0.120 40.492 40.800 -0.314 0.000 0.978 196 D HN 0.175 nan 8.370 nan 0.000 0.488 197 F N -0.072 119.846 119.950 -0.054 0.000 2.721 197 F HA 0.321 4.881 4.527 0.055 0.000 0.301 197 F C 1.125 176.903 175.800 -0.036 0.000 1.096 197 F CA 0.096 58.072 58.000 -0.039 0.000 1.308 197 F CB 0.709 39.690 39.000 -0.032 0.000 1.086 197 F HN -0.218 nan 8.300 nan 0.000 0.587 198 I N 2.226 122.846 120.570 0.084 0.000 2.956 198 I HA 0.208 4.411 4.170 0.055 0.000 0.311 198 I C -2.502 173.606 176.117 -0.014 0.000 1.436 198 I CA -1.676 59.645 61.300 0.035 0.000 0.872 198 I CB 0.263 38.284 38.000 0.035 0.000 2.099 198 I HN -0.239 nan 8.210 nan 0.000 0.624 199 P HA 0.108 nan 4.420 nan 0.000 0.274 199 P C -0.040 177.238 177.300 -0.038 0.000 1.237 199 P CA 0.024 63.095 63.100 -0.049 0.000 0.793 199 P CB 0.664 32.325 31.700 -0.065 0.000 0.977 200 T N 3.897 118.428 114.554 -0.039 0.000 2.853 200 T HA 0.171 4.554 4.350 0.055 0.000 0.298 200 T C -1.644 173.039 174.700 -0.028 0.000 0.978 200 T CA -0.483 61.597 62.100 -0.033 0.000 1.152 200 T CB -0.674 68.172 68.868 -0.037 0.000 0.914 200 T HN 0.432 nan 8.240 nan 0.000 0.539 201 P HA 0.126 nan 4.420 nan 0.000 0.269 201 P C -0.477 176.815 177.300 -0.015 0.000 1.215 201 P CA -0.559 62.532 63.100 -0.015 0.000 0.780 201 P CB 0.666 32.362 31.700 -0.007 0.000 0.898 202 K N 3.456 123.848 120.400 -0.013 0.000 2.111 202 K HA 0.166 4.519 4.320 0.055 0.000 0.249 202 K C 0.666 177.265 176.600 -0.002 0.000 1.157 202 K CA 0.108 56.388 56.287 -0.011 0.000 1.048 202 K CB -0.285 32.208 32.500 -0.011 0.000 1.498 202 K HN 0.402 nan 8.250 nan 0.000 0.344 203 R N 1.064 121.565 120.500 0.003 0.000 2.390 203 R HA 0.077 4.450 4.340 0.055 0.000 0.291 203 R C 0.050 176.365 176.300 0.025 0.000 1.070 203 R CA -0.584 55.526 56.100 0.018 0.000 1.014 203 R CB 0.612 30.931 30.300 0.032 0.000 1.007 203 R HN 0.261 nan 8.270 nan 0.000 0.466 204 D N 4.565 124.983 120.400 0.029 0.000 2.393 204 D HA 0.071 4.744 4.640 0.055 0.000 0.232 204 D C -1.345 174.985 176.300 0.050 0.000 1.192 204 D CA -2.297 51.722 54.000 0.032 0.000 0.882 204 D CB 1.070 41.885 40.800 0.024 0.000 1.038 204 D HN 0.286 nan 8.370 nan 0.000 0.499 205 P HA -0.064 nan 4.420 nan 0.000 0.239 205 P C 0.416 177.760 177.300 0.073 0.000 1.184 205 P CA 0.366 63.530 63.100 0.107 0.000 0.760 205 P CB 0.526 32.320 31.700 0.158 0.000 0.884 206 N N -0.106 118.623 118.700 0.049 0.000 2.392 206 N HA 0.037 4.810 4.740 0.055 0.000 0.177 206 N C 0.662 176.187 175.510 0.025 0.000 1.066 206 N CA 0.246 53.316 53.050 0.034 0.000 0.895 206 N CB 0.115 38.619 38.487 0.028 0.000 0.988 206 N HN 0.298 nan 8.380 nan 0.000 0.457 207 K N 1.665 122.081 120.400 0.027 0.000 2.440 207 K HA 0.079 4.432 4.320 0.055 0.000 0.270 207 K C -2.384 174.226 176.600 0.016 0.000 0.980 207 K CA -1.097 55.202 56.287 0.021 0.000 0.953 207 K CB -0.136 32.377 32.500 0.023 0.000 0.925 207 K HN -0.075 nan 8.250 nan 0.000 0.497 208 P HA -0.017 nan 4.420 nan 0.000 0.261 208 P C -2.355 174.949 177.300 0.006 0.000 1.183 208 P CA -0.709 62.396 63.100 0.008 0.000 0.761 208 P CB 0.036 31.741 31.700 0.009 0.000 0.785 209 P HA 0.131 nan 4.420 nan 0.000 0.271 209 P C -0.490 176.809 177.300 -0.002 0.000 1.218 209 P CA 0.248 63.344 63.100 -0.007 0.000 0.780 209 P CB 1.019 32.706 31.700 -0.022 0.000 0.901 213 V N 3.730 123.636 119.914 -0.014 0.000 2.470 213 V HA 0.071 4.224 4.120 0.055 0.000 0.276 213 V C 0.809 176.883 176.094 -0.033 0.000 1.040 213 V CA 0.013 62.295 62.300 -0.030 0.000 1.008 213 V CB 1.612 33.412 31.823 -0.039 0.000 0.990 213 V HN 0.625 nan 8.190 nan 0.000 0.477 214 L N 5.385 126.588 121.223 -0.034 0.000 2.221 214 L HA 0.350 4.723 4.340 0.055 0.000 0.202 214 L C 1.076 177.898 176.870 -0.080 0.000 1.074 214 L CA 1.477 56.305 54.840 -0.020 0.000 0.795 214 L CB -0.029 42.050 42.059 0.035 0.000 0.960 214 L HN 0.573 nan 8.230 nan 0.000 0.458 215 R N -1.083 119.323 120.500 -0.157 0.000 2.817 215 R HA 0.667 5.040 4.340 0.055 0.000 0.268 215 R C -1.041 174.913 176.300 -0.576 0.000 1.027 215 R CA -0.152 55.721 56.100 -0.378 0.000 0.928 215 R CB 1.586 31.621 30.300 -0.441 0.000 1.228 215 R HN 0.111 nan 8.270 nan 0.000 0.469 216 S N 0.077 115.245 115.700 -0.886 0.000 2.533 216 S HA 0.836 5.339 4.470 0.055 0.000 0.271 216 S C -1.094 173.022 174.600 -0.807 0.000 1.143 216 S CA -0.798 56.993 58.200 -0.683 0.000 0.891 216 S CB 1.245 64.290 63.200 -0.259 0.000 1.105 216 S HN 0.373 nan 8.310 nan 0.000 0.468 217 F N 0.002 119.949 119.950 -0.005 0.000 2.715 217 F HA 0.676 5.236 4.527 0.055 0.000 0.318 217 F C -0.727 175.066 175.800 -0.011 0.000 1.141 217 F CA -1.255 56.738 58.000 -0.011 0.000 0.950 217 F CB 0.650 39.642 39.000 -0.013 0.000 1.374 217 F HN 0.599 nan 8.300 nan 0.000 0.477 218 D N 1.169 121.693 120.400 0.208 0.000 2.460 218 D HA 0.309 4.982 4.640 0.055 0.000 0.232 218 D C 0.585 176.930 176.300 0.075 0.000 1.079 218 D CA -0.233 53.823 54.000 0.093 0.000 0.864 218 D CB 1.690 42.494 40.800 0.008 0.000 1.048 218 D HN 0.489 nan 8.370 nan 0.000 0.523 219 V N 1.397 121.347 119.914 0.059 0.000 3.573 219 V HA 0.178 4.331 4.120 0.055 0.000 0.270 219 V C 0.622 176.719 176.094 0.004 0.000 1.221 219 V CA -0.391 61.910 62.300 0.001 0.000 1.163 219 V CB -0.749 31.062 31.823 -0.020 0.000 0.847 219 V HN 0.341 nan 8.190 nan 0.000 0.468 220 N N 2.630 121.340 118.700 0.017 0.000 2.417 220 N HA 0.044 4.817 4.740 0.055 0.000 0.272 220 N C 0.908 176.420 175.510 0.003 0.000 1.304 220 N CA 0.399 53.458 53.050 0.014 0.000 0.906 220 N CB 0.823 39.325 38.487 0.024 0.000 1.135 220 N HN 0.570 nan 8.380 nan 0.000 0.483 221 K N 1.453 121.853 120.400 0.000 0.000 2.588 221 K HA -0.099 4.254 4.320 0.055 0.000 0.196 221 K C -0.879 175.720 176.600 -0.003 0.000 1.044 221 K CA 0.077 56.361 56.287 -0.005 0.000 0.934 221 K CB -0.598 31.900 32.500 -0.004 0.000 0.773 221 K HN 0.530 nan 8.250 nan 0.000 0.489 222 P HA -0.080 nan 4.420 nan 0.000 0.279 222 P C 0.267 177.567 177.300 0.000 0.000 1.452 222 P CA 0.382 63.483 63.100 0.002 0.000 1.090 222 P CB 0.214 31.917 31.700 0.005 0.000 1.134 230 V N 0.909 120.840 119.914 0.029 0.000 2.628 230 V HA 0.883 5.036 4.120 0.055 0.000 0.306 230 V C 1.185 177.308 176.094 0.047 0.000 1.045 230 V CA -0.336 61.984 62.300 0.034 0.000 0.905 230 V CB 1.637 33.482 31.823 0.037 0.000 0.997 230 V HN 1.786 nan 8.190 nan 0.000 0.436 231 G N 1.990 110.818 108.800 0.047 0.000 2.684 231 G HA2 0.437 4.430 3.960 0.055 0.000 0.255 231 G HA3 0.437 4.430 3.960 0.055 0.000 0.255 231 G C 0.549 175.490 174.900 0.068 0.000 1.219 231 G CA 0.145 45.278 45.100 0.055 0.000 0.901 231 G HN 1.139 nan 8.290 nan 0.000 0.548 232 G N -1.909 106.935 108.800 0.072 0.000 2.554 232 G HA2 0.416 4.409 3.960 0.055 0.000 0.238 232 G HA3 0.416 4.409 3.960 0.055 0.000 0.238 232 G C -0.417 174.539 174.900 0.094 0.000 1.259 232 G CA -0.143 45.007 45.100 0.084 0.000 0.843 232 G HN 0.682 nan 8.290 nan 0.000 0.582 233 V N 2.296 122.293 119.914 0.139 0.000 2.555 233 V HA 0.504 4.657 4.120 0.055 0.000 0.302 233 V C 0.168 176.369 176.094 0.178 0.000 1.038 233 V CA -0.602 61.801 62.300 0.173 0.000 0.887 233 V CB 1.547 33.504 31.823 0.224 0.000 0.991 233 V HN 0.588 nan 8.190 nan 0.000 0.434 234 L N 3.095 124.387 121.223 0.115 0.000 2.334 234 L HA 0.905 5.278 4.340 0.055 0.000 0.273 234 L C 0.475 177.396 176.870 0.086 0.000 1.013 234 L CA -0.491 54.376 54.840 0.045 0.000 0.816 234 L CB 2.042 44.105 42.059 0.007 0.000 1.278 234 L HN 0.780 nan 8.230 nan 0.000 0.431 235 G N 0.271 109.092 108.800 0.035 0.000 2.626 235 G HA2 0.709 4.702 3.960 0.055 0.000 0.304 235 G HA3 0.709 4.702 3.960 0.055 0.000 0.304 235 G C -0.675 174.208 174.900 -0.028 0.000 1.385 235 G CA -0.272 44.863 45.100 0.058 0.000 0.957 235 G HN 0.867 nan 8.290 nan 0.000 0.504 236 G N -0.084 108.678 108.800 -0.062 0.000 2.554 236 G HA2 0.582 4.575 3.960 0.055 0.000 0.306 236 G HA3 0.582 4.575 3.960 0.055 0.000 0.306 236 G C -1.181 173.651 174.900 -0.114 0.000 1.320 236 G CA -0.450 44.606 45.100 -0.072 0.000 0.800 236 G HN 0.799 nan 8.290 nan 0.000 0.481 237 S N -0.222 115.444 115.700 -0.057 0.000 2.478 237 S HA 0.550 5.053 4.470 0.055 0.000 0.312 237 S C -0.140 174.455 174.600 -0.008 0.000 1.094 237 S CA -0.356 57.821 58.200 -0.037 0.000 1.081 237 S CB 1.156 64.393 63.200 0.061 0.000 1.007 237 S HN 0.469 nan 8.310 nan 0.000 0.475 238 I N 3.441 124.005 120.570 -0.010 0.000 2.352 238 I HA 0.127 4.330 4.170 0.055 0.000 0.290 238 I C 1.127 177.259 176.117 0.025 0.000 1.036 238 I CA -0.273 61.028 61.300 0.001 0.000 1.336 238 I CB 1.099 39.095 38.000 -0.007 0.000 1.407 238 I HN 0.584 nan 8.210 nan 0.000 0.497 239 V N 2.086 122.014 119.914 0.024 0.000 3.643 239 V HA 0.280 4.433 4.120 0.055 0.000 0.280 239 V C 0.243 176.355 176.094 0.030 0.000 1.351 239 V CA 0.182 62.501 62.300 0.031 0.000 1.073 239 V CB -0.111 31.728 31.823 0.027 0.000 0.863 239 V HN 0.868 nan 8.190 nan 0.000 0.436 240 Q N -0.458 119.359 119.800 0.027 0.000 2.426 240 Q HA 0.533 4.906 4.340 0.055 0.000 0.278 240 Q C 0.245 176.261 176.000 0.026 0.000 1.007 240 Q CA 0.199 56.020 55.803 0.029 0.000 0.850 240 Q CB 1.959 30.711 28.738 0.022 0.000 1.427 240 Q HN 0.822 nan 8.270 nan 0.000 0.391 241 G N 2.546 111.368 108.800 0.037 0.000 2.566 241 G HA2 -0.327 3.666 3.960 0.055 0.000 0.280 241 G HA3 -0.327 3.666 3.960 0.055 0.000 0.280 241 G C -0.979 173.934 174.900 0.021 0.000 1.225 241 G CA 0.547 45.665 45.100 0.031 0.000 0.966 241 G HN 0.937 nan 8.290 nan 0.000 0.560 242 K N -1.600 118.772 120.400 -0.047 0.000 2.579 242 K HA 0.779 5.132 4.320 0.055 0.000 0.284 242 K C -1.194 175.303 176.600 -0.171 0.000 0.990 242 K CA -1.217 54.960 56.287 -0.184 0.000 0.880 242 K CB 1.463 33.763 32.500 -0.333 0.000 1.488 242 K HN 0.645 nan 8.250 nan 0.000 0.425 243 L N 0.985 122.072 121.223 -0.226 0.000 2.342 243 L HA 0.617 4.990 4.340 0.055 0.000 0.271 243 L C -0.723 176.048 176.870 -0.164 0.000 1.008 243 L CA -0.943 53.809 54.840 -0.147 0.000 0.818 243 L CB 2.117 44.112 42.059 -0.107 0.000 1.296 243 L HN 0.701 nan 8.230 nan 0.000 0.427 244 K N 1.213 121.554 120.400 -0.098 0.000 2.501 244 K HA 0.410 4.763 4.320 0.055 0.000 0.252 244 K C -1.205 175.373 176.600 -0.036 0.000 0.934 244 K CA -0.687 55.555 56.287 -0.075 0.000 0.797 244 K CB 2.519 34.981 32.500 -0.064 0.000 1.270 244 K HN 0.279 nan 8.250 nan 0.000 0.431 245 V N 2.887 122.790 119.914 -0.019 0.000 2.720 245 V HA 0.052 4.205 4.120 0.055 0.000 0.307 245 V C 1.455 177.546 176.094 -0.005 0.000 1.071 245 V CA 2.093 64.392 62.300 -0.001 0.000 1.199 245 V CB 0.524 32.353 31.823 0.011 0.000 0.900 245 V HN 1.173 nan 8.190 nan 0.000 0.494 246 G N 3.401 112.200 108.800 -0.002 0.000 2.234 246 G HA2 -0.191 3.802 3.960 0.055 0.000 0.235 246 G HA3 -0.191 3.802 3.960 0.055 0.000 0.235 246 G C 0.010 174.907 174.900 -0.006 0.000 0.997 246 G CA 0.057 45.155 45.100 -0.003 0.000 0.623 246 G HN 0.675 nan 8.290 nan 0.000 0.514 247 D N 1.190 121.584 120.400 -0.010 0.000 2.423 247 D HA 0.365 5.038 4.640 0.055 0.000 0.238 247 D C 0.561 176.857 176.300 -0.007 0.000 1.142 247 D CA 0.292 54.285 54.000 -0.012 0.000 0.884 247 D CB 0.968 41.757 40.800 -0.020 0.000 1.199 247 D HN 0.564 nan 8.370 nan 0.000 0.438 248 E N 1.548 121.744 120.200 -0.006 0.000 2.227 248 E HA 0.403 4.786 4.350 0.055 0.000 0.282 248 E C -0.505 176.092 176.600 -0.004 0.000 1.015 248 E CA -0.562 55.836 56.400 -0.003 0.000 0.823 248 E CB 0.590 30.288 29.700 -0.003 0.000 1.081 248 E HN 0.414 nan 8.360 nan 0.000 0.396 249 I N 0.404 120.974 120.570 -0.001 0.000 2.892 249 I HA 0.600 4.803 4.170 0.055 0.000 0.306 249 I C -0.768 175.351 176.117 0.003 0.000 1.078 249 I CA -1.029 60.271 61.300 -0.001 0.000 1.032 249 I CB 2.076 40.075 38.000 -0.002 0.000 1.229 249 I HN 0.476 nan 8.210 nan 0.000 0.435 250 E N 4.336 124.538 120.200 0.004 0.000 2.222 250 E HA 0.654 5.037 4.350 0.055 0.000 0.267 250 E C -1.680 174.926 176.600 0.011 0.000 0.884 250 E CA -0.833 55.572 56.400 0.008 0.000 0.764 250 E CB 2.371 32.075 29.700 0.006 0.000 1.169 250 E HN 0.686 nan 8.360 nan 0.000 0.413 251 I N 3.907 124.487 120.570 0.018 0.000 2.436 251 I HA 0.493 4.696 4.170 0.055 0.000 0.289 251 I C -0.141 175.993 176.117 0.029 0.000 1.010 251 I CA -0.752 60.560 61.300 0.020 0.000 1.098 251 I CB 1.708 39.721 38.000 0.022 0.000 1.266 251 I HN 0.375 nan 8.210 nan 0.000 0.434 252 R N 5.569 126.082 120.500 0.022 0.000 2.807 252 R HA 0.405 4.778 4.340 0.055 0.000 0.276 252 R C -2.086 174.218 176.300 0.007 0.000 0.979 252 R CA -1.599 54.515 56.100 0.023 0.000 0.928 252 R CB 1.986 32.293 30.300 0.011 0.000 1.191 252 R HN 0.229 nan 8.270 nan 0.000 0.471 253 P HA -0.057 nan 4.420 nan 0.000 0.220 253 P C 0.257 177.629 177.300 0.120 0.000 1.148 253 P CA 1.153 64.254 63.100 0.003 0.000 0.803 253 P CB 0.349 31.942 31.700 -0.179 0.000 0.782 254 G N -1.911 106.969 108.800 0.133 0.000 2.428 254 G HA2 -0.148 3.845 3.960 0.055 0.000 0.202 254 G HA3 -0.148 3.845 3.960 0.055 0.000 0.202 254 G C -0.928 174.110 174.900 0.230 0.000 1.247 254 G CA -0.514 44.684 45.100 0.162 0.000 1.020 254 G HN 0.001 nan 8.290 nan 0.000 0.529 255 V N 2.524 122.544 119.914 0.177 0.000 2.498 255 V HA 0.490 4.643 4.120 0.055 0.000 0.279 255 V C -1.695 174.435 176.094 0.061 0.000 1.048 255 V CA -0.796 61.581 62.300 0.129 0.000 0.967 255 V CB 1.367 33.245 31.823 0.092 0.000 0.988 255 V HN 0.618 nan 8.190 nan 0.000 0.473 256 P HA 0.403 nan 4.420 nan 0.000 0.278 256 P C -1.408 175.798 177.300 -0.157 0.000 1.238 256 P CA -0.049 62.763 63.100 -0.480 0.000 0.794 256 P CB 0.379 31.809 31.700 -0.450 0.000 0.955 257 Y N -1.147 118.972 120.300 -0.303 0.000 2.581 257 Y HA 0.594 5.177 4.550 0.055 0.000 0.337 257 Y C -0.967 174.836 175.900 -0.162 0.000 1.108 257 Y CA -1.409 56.587 58.100 -0.175 0.000 1.033 257 Y CB 1.286 39.671 38.460 -0.125 0.000 1.318 257 Y HN 0.214 nan 8.280 nan 0.000 0.459 258 E N 2.492 122.705 120.200 0.022 0.000 2.216 258 E HA 0.306 4.689 4.350 0.055 0.000 0.279 258 E C -1.524 175.096 176.600 0.033 0.000 0.997 258 E CA -0.420 55.951 56.400 -0.048 0.000 0.817 258 E CB 1.723 31.405 29.700 -0.031 0.000 1.096 258 E HN 0.914 nan 8.360 nan 0.000 0.393 259 E N 3.800 123.977 120.200 -0.038 0.000 2.281 259 E HA 0.167 4.550 4.350 0.055 0.000 0.266 259 E C -1.218 175.354 176.600 -0.047 0.000 0.893 259 E CA -0.549 55.810 56.400 -0.068 0.000 0.798 259 E CB 0.377 30.105 29.700 0.046 0.000 1.245 259 E HN 0.791 nan 8.360 nan 0.000 0.410 260 H N 2.475 121.562 119.070 0.028 0.000 2.677 260 H HA -0.221 4.368 4.556 0.055 0.000 0.321 260 H C 0.865 176.195 175.328 0.004 0.000 1.171 260 H CA 0.978 57.035 56.048 0.015 0.000 1.139 260 H CB -1.161 28.611 29.762 0.017 0.000 1.515 260 H HN 0.988 nan 8.280 nan 0.000 0.423 261 G N 0.052 108.896 108.800 0.073 0.000 2.187 261 G HA2 -0.393 3.600 3.960 0.055 0.000 0.261 261 G HA3 -0.393 3.600 3.960 0.055 0.000 0.261 261 G C 0.258 175.172 174.900 0.023 0.000 1.000 261 G CA 0.631 45.756 45.100 0.041 0.000 0.718 261 G HN 0.774 nan 8.290 nan 0.000 0.519 262 R N -0.648 119.856 120.500 0.007 0.000 2.744 262 R HA 0.701 5.074 4.340 0.055 0.000 0.279 262 R C -0.338 175.904 176.300 -0.098 0.000 0.977 262 R CA -1.172 54.915 56.100 -0.021 0.000 0.906 262 R CB 1.000 31.302 30.300 0.004 0.000 1.197 262 R HN 0.135 nan 8.270 nan 0.000 0.463 263 I N 3.971 124.472 120.570 -0.115 0.000 2.331 263 I HA 0.309 4.512 4.170 0.055 0.000 0.292 263 I C 0.013 175.942 176.117 -0.314 0.000 0.998 263 I CA -0.343 60.813 61.300 -0.239 0.000 1.267 263 I CB 1.426 39.325 38.000 -0.169 0.000 1.386 263 I HN 0.436 nan 8.210 nan 0.000 0.476 264 K N 5.180 125.179 120.400 -0.668 0.000 2.395 264 K HA 0.632 4.985 4.320 0.055 0.000 0.245 264 K C -1.660 174.423 176.600 -0.862 0.000 1.017 264 K CA -0.936 54.970 56.287 -0.634 0.000 0.852 264 K CB 2.286 34.306 32.500 -0.801 0.000 1.311 264 K HN 0.244 nan 8.250 nan 0.000 0.452 265 Y N 0.429 120.577 120.300 -0.253 0.000 2.391 265 Y HA 0.260 4.843 4.550 0.056 0.000 0.341 265 Y C -0.472 175.526 175.900 0.163 0.000 0.965 265 Y CA -0.947 57.139 58.100 -0.023 0.000 1.067 265 Y CB 2.015 40.467 38.460 -0.013 0.000 1.199 265 Y HN 0.493 nan 8.280 nan 0.000 0.450 266 E N 5.008 125.428 120.200 0.366 0.000 2.113 266 E HA 0.470 4.853 4.350 0.055 0.000 0.273 266 E C -2.873 173.824 176.600 0.161 0.000 0.924 266 E CA -2.728 53.833 56.400 0.269 0.000 0.764 266 E CB 1.188 30.994 29.700 0.178 0.000 1.104 266 E HN 0.195 nan 8.360 nan 0.000 0.406 267 P HA 0.063 nan 4.420 nan 0.000 0.267 267 P C -0.853 176.481 177.300 0.056 0.000 1.200 267 P CA -0.133 63.013 63.100 0.077 0.000 0.772 267 P CB 0.465 32.195 31.700 0.051 0.000 0.855 268 I N 1.976 122.574 120.570 0.047 0.000 2.530 268 I HA 0.439 4.642 4.170 0.055 0.000 0.297 268 I C -0.701 175.429 176.117 0.022 0.000 1.011 268 I CA -0.049 61.270 61.300 0.033 0.000 1.107 268 I CB 1.819 39.841 38.000 0.038 0.000 1.285 268 I HN 0.159 nan 8.210 nan 0.000 0.436 269 T N 5.464 120.027 114.554 0.014 0.000 2.829 269 T HA 0.673 5.056 4.350 0.055 0.000 0.280 269 T C -0.436 174.269 174.700 0.009 0.000 0.999 269 T CA -0.411 61.694 62.100 0.009 0.000 0.983 269 T CB 1.412 70.283 68.868 0.005 0.000 0.968 269 T HN 0.796 nan 8.240 nan 0.000 0.446 270 T N 1.310 115.870 114.554 0.009 0.000 2.645 270 T HA 0.565 4.948 4.350 0.055 0.000 0.300 270 T C -1.822 172.882 174.700 0.008 0.000 1.210 270 T CA -0.630 61.477 62.100 0.010 0.000 1.034 270 T CB 1.886 70.764 68.868 0.016 0.000 1.537 270 T HN 0.612 nan 8.240 nan 0.000 0.492 271 E N 0.503 120.709 120.200 0.009 0.000 2.288 271 E HA 0.562 4.945 4.350 0.055 0.000 0.268 271 E C -0.851 175.755 176.600 0.011 0.000 0.885 271 E CA -0.745 55.660 56.400 0.007 0.000 0.767 271 E CB 1.505 31.208 29.700 0.005 0.000 1.220 271 E HN 0.531 nan 8.360 nan 0.000 0.427 272 I N 4.436 125.011 120.570 0.008 0.000 2.379 272 I HA 0.012 4.215 4.170 0.055 0.000 0.290 272 I C 0.916 177.043 176.117 0.017 0.000 1.063 272 I CA -0.127 61.181 61.300 0.013 0.000 1.351 272 I CB 0.972 38.974 38.000 0.004 0.000 1.410 272 I HN 0.506 nan 8.210 nan 0.000 0.505 273 V N 4.583 124.513 119.914 0.028 0.000 2.500 273 V HA -0.026 4.127 4.120 0.055 0.000 0.243 273 V C 0.830 176.950 176.094 0.043 0.000 1.039 273 V CA 1.115 63.431 62.300 0.028 0.000 1.053 273 V CB 0.036 31.876 31.823 0.029 0.000 0.695 273 V HN 0.889 nan 8.190 nan 0.000 0.463 274 S N -1.026 114.720 115.700 0.077 0.000 2.596 274 S HA 0.766 5.269 4.470 0.055 0.000 0.270 274 S C -1.344 173.335 174.600 0.131 0.000 1.155 274 S CA -0.736 57.549 58.200 0.142 0.000 0.827 274 S CB 2.304 65.652 63.200 0.247 0.000 1.130 274 S HN 0.064 nan 8.310 nan 0.000 0.467 275 L N 0.909 122.225 121.223 0.155 0.000 2.431 275 L HA 0.632 5.005 4.340 0.055 0.000 0.266 275 L C -0.814 176.042 176.870 -0.023 0.000 0.978 275 L CA -0.415 54.453 54.840 0.046 0.000 0.822 275 L CB 2.297 44.363 42.059 0.010 0.000 1.310 275 L HN 0.820 nan 8.230 nan 0.000 0.409 276 Q N 2.201 121.906 119.800 -0.157 0.000 2.321 276 Q HA 0.839 5.212 4.340 0.055 0.000 0.270 276 Q C -1.570 174.312 176.000 -0.197 0.000 1.032 276 Q CA -0.495 55.111 55.803 -0.328 0.000 0.784 276 Q CB 2.660 31.064 28.738 -0.556 0.000 1.264 276 Q HN 0.762 nan 8.270 nan 0.000 0.448 277 A N 1.662 124.388 122.820 -0.157 0.000 2.589 277 A HA 0.680 5.033 4.320 0.055 0.000 0.296 277 A C 0.250 177.791 177.584 -0.071 0.000 1.062 277 A CA 0.058 52.037 52.037 -0.097 0.000 0.686 277 A CB 1.257 20.230 19.000 -0.046 0.000 1.282 277 A HN 1.152 nan 8.150 nan 0.000 0.404 278 G N 0.134 108.904 108.800 -0.050 0.000 2.187 278 G HA2 0.181 4.174 3.960 0.055 0.000 0.261 278 G HA3 0.181 4.174 3.960 0.055 0.000 0.261 278 G C 1.768 176.645 174.900 -0.037 0.000 1.000 278 G CA 1.524 46.611 45.100 -0.022 0.000 0.718 278 G HN 2.969 nan 8.290 nan 0.000 0.519 279 G N -2.097 106.658 108.800 -0.076 0.000 2.136 279 G HA2 -0.085 3.908 3.960 0.055 0.000 0.242 279 G HA3 -0.085 3.908 3.960 0.055 0.000 0.242 279 G C -0.003 174.838 174.900 -0.098 0.000 0.989 279 G CA 1.175 46.225 45.100 -0.084 0.000 0.682 279 G HN 1.486 nan 8.290 nan 0.000 0.522 280 Q N -1.509 118.216 119.800 -0.124 0.000 2.462 280 Q HA 0.647 5.020 4.340 0.055 0.000 0.285 280 Q C -0.930 174.985 176.000 -0.142 0.000 1.035 280 Q CA -1.069 54.684 55.803 -0.083 0.000 0.799 280 Q CB 1.467 30.202 28.738 -0.005 0.000 1.452 280 Q HN 0.113 nan 8.270 nan 0.000 0.404 281 F N 1.290 121.232 119.950 -0.014 0.000 2.443 281 F HA 0.388 4.948 4.527 0.056 0.000 0.353 281 F C 0.474 176.269 175.800 -0.009 0.000 1.101 281 F CA -0.288 57.704 58.000 -0.013 0.000 1.226 281 F CB 0.995 39.986 39.000 -0.014 0.000 1.140 281 F HN 0.279 nan 8.300 nan 0.000 0.557 282 V N 0.081 120.084 119.914 0.148 0.000 3.141 282 V HA 0.545 4.698 4.120 0.055 0.000 0.312 282 V C 0.075 176.217 176.094 0.079 0.000 1.157 282 V CA -0.823 61.532 62.300 0.092 0.000 1.041 282 V CB 2.123 33.979 31.823 0.055 0.000 1.071 282 V HN 0.638 nan 8.190 nan 0.000 0.441 283 E N 0.231 120.463 120.200 0.054 0.000 2.452 283 E HA 0.275 4.658 4.350 0.055 0.000 0.197 283 E C 0.068 176.666 176.600 -0.004 0.000 1.022 283 E CA 0.508 56.926 56.400 0.031 0.000 0.890 283 E CB 0.947 30.665 29.700 0.029 0.000 0.918 283 E HN 0.866 nan 8.360 nan 0.000 0.496 284 E N -0.376 119.813 120.200 -0.018 0.000 2.335 284 E HA 0.550 4.933 4.350 0.055 0.000 0.280 284 E C -1.793 174.691 176.600 -0.193 0.000 0.918 284 E CA -0.469 55.852 56.400 -0.132 0.000 0.765 284 E CB 1.887 31.517 29.700 -0.117 0.000 1.218 284 E HN 0.015 nan 8.360 nan 0.000 0.425 285 A N 3.002 125.611 122.820 -0.351 0.000 2.380 285 A HA 0.805 5.158 4.320 0.055 0.000 0.315 285 A C -1.759 175.526 177.584 -0.499 0.000 1.101 285 A CA -0.409 51.474 52.037 -0.257 0.000 0.771 285 A CB 0.670 19.599 19.000 -0.117 0.000 1.287 285 A HN 0.537 nan 8.150 nan 0.000 0.436 286 Y N -0.203 120.092 120.300 -0.008 0.000 2.698 286 Y HA 0.584 5.166 4.550 0.054 0.000 0.332 286 Y C -2.403 173.492 175.900 -0.008 0.000 1.119 286 Y CA -2.558 55.540 58.100 -0.004 0.000 1.109 286 Y CB 0.751 39.213 38.460 0.003 0.000 1.308 286 Y HN 0.406 nan 8.280 nan 0.000 0.499 287 P HA 0.302 nan 4.420 nan 0.000 0.269 287 P C -0.621 176.732 177.300 0.089 0.000 1.215 287 P CA 0.694 63.852 63.100 0.097 0.000 0.780 287 P CB 0.417 32.167 31.700 0.085 0.000 0.898 288 G N 0.633 109.473 108.800 0.067 0.000 3.438 288 G HA2 0.468 4.461 3.960 0.055 0.000 0.684 288 G HA3 0.468 4.461 3.960 0.055 0.000 0.684 288 G C -0.070 174.854 174.900 0.040 0.000 1.192 288 G CA -0.080 45.058 45.100 0.064 0.000 1.013 288 G HN 0.878 nan 8.290 nan 0.000 0.530 289 G N 0.104 108.948 108.800 0.074 0.000 2.855 289 G HA2 0.135 4.128 3.960 0.055 0.000 0.352 289 G HA3 0.135 4.128 3.960 0.055 0.000 0.352 289 G C 0.149 174.843 174.900 -0.343 0.000 1.415 289 G CA -0.177 44.905 45.100 -0.031 0.000 0.871 289 G HN 1.611 nan 8.290 nan 0.000 0.543 290 L N -0.414 120.468 121.223 -0.568 0.000 2.371 290 L HA 0.575 4.948 4.340 0.055 0.000 0.272 290 L C 0.443 177.148 176.870 -0.275 0.000 1.124 290 L CA -0.772 53.708 54.840 -0.600 0.000 0.816 290 L CB 1.353 43.053 42.059 -0.598 0.000 1.129 290 L HN 0.492 nan 8.230 nan 0.000 0.448 291 V N 2.260 122.051 119.914 -0.206 0.000 2.531 291 V HA 0.492 4.645 4.120 0.055 0.000 0.301 291 V C 0.389 176.427 176.094 -0.092 0.000 1.034 291 V CA -0.657 61.566 62.300 -0.127 0.000 0.865 291 V CB 1.688 33.454 31.823 -0.094 0.000 0.995 291 V HN 0.849 nan 8.190 nan 0.000 0.424 292 G N 3.114 111.859 108.800 -0.091 0.000 2.338 292 G HA2 0.555 4.548 3.960 0.055 0.000 0.298 292 G HA3 0.555 4.548 3.960 0.055 0.000 0.298 292 G C -0.852 174.034 174.900 -0.023 0.000 1.140 292 G CA -0.314 44.757 45.100 -0.049 0.000 0.860 292 G HN 0.573 nan 8.290 nan 0.000 0.470 293 V N 2.329 122.255 119.914 0.020 0.000 2.349 293 V HA 0.583 4.736 4.120 0.055 0.000 0.284 293 V C 0.838 176.967 176.094 0.058 0.000 1.014 293 V CA -0.714 61.603 62.300 0.028 0.000 0.826 293 V CB 1.228 33.059 31.823 0.013 0.000 1.009 293 V HN 0.899 nan 8.190 nan 0.000 0.431 294 G N 3.155 111.999 108.800 0.072 0.000 2.370 294 G HA2 0.582 4.575 3.960 0.055 0.000 0.272 294 G HA3 0.582 4.575 3.960 0.055 0.000 0.272 294 G C 0.128 175.063 174.900 0.059 0.000 1.208 294 G CA 0.266 45.416 45.100 0.084 0.000 0.856 294 G HN 0.784 nan 8.290 nan 0.000 0.500 295 T N -0.889 113.697 114.554 0.054 0.000 2.773 295 T HA 0.475 4.858 4.350 0.055 0.000 0.278 295 T C 0.724 175.446 174.700 0.037 0.000 1.011 295 T CA -0.875 61.249 62.100 0.040 0.000 1.014 295 T CB 2.056 70.946 68.868 0.036 0.000 1.293 295 T HN 0.289 nan 8.240 nan 0.000 0.554 296 K N -0.164 120.253 120.400 0.029 0.000 2.374 296 K HA 0.339 4.692 4.320 0.055 0.000 0.196 296 K C 0.349 176.967 176.600 0.031 0.000 1.023 296 K CA -0.168 56.134 56.287 0.026 0.000 1.103 296 K CB -0.180 32.330 32.500 0.017 0.000 0.848 296 K HN 0.444 nan 8.250 nan 0.000 0.528 297 L N 2.124 123.369 121.223 0.036 0.000 2.506 297 L HA -0.048 4.325 4.340 0.055 0.000 0.281 297 L C 0.601 177.505 176.870 0.057 0.000 1.228 297 L CA -0.125 54.740 54.840 0.042 0.000 0.850 297 L CB 0.065 42.151 42.059 0.045 0.000 1.110 297 L HN 0.138 nan 8.230 nan 0.000 0.496 298 D N 5.242 125.679 120.400 0.061 0.000 2.434 298 D HA -0.001 4.672 4.640 0.055 0.000 0.252 298 D C -1.294 175.086 176.300 0.133 0.000 1.185 298 D CA -1.681 52.373 54.000 0.090 0.000 0.886 298 D CB 1.163 42.005 40.800 0.069 0.000 1.148 298 D HN 0.253 nan 8.370 nan 0.000 0.483 299 P HA -0.222 nan 4.420 nan 0.000 0.219 299 P C 1.009 178.381 177.300 0.121 0.000 1.144 299 P CA 1.108 64.282 63.100 0.123 0.000 0.806 299 P CB -0.021 31.740 31.700 0.103 0.000 0.771 300 Y N -0.071 120.243 120.300 0.024 0.000 2.333 300 Y HA -0.068 4.515 4.550 0.055 0.000 0.290 300 Y C 2.559 178.470 175.900 0.019 0.000 1.144 300 Y CA 0.971 59.083 58.100 0.021 0.000 1.228 300 Y CB -1.002 37.467 38.460 0.015 0.000 0.985 300 Y HN -0.124 nan 8.280 nan 0.000 0.542 301 L N -0.983 120.339 121.223 0.166 0.000 2.395 301 L HA -0.083 4.290 4.340 0.055 0.000 0.218 301 L C 1.998 178.902 176.870 0.056 0.000 1.130 301 L CA 1.591 56.490 54.840 0.099 0.000 0.826 301 L CB -0.451 41.657 42.059 0.081 0.000 0.941 301 L HN 0.288 nan 8.230 nan 0.000 0.451 302 T N -4.577 110.004 114.554 0.044 0.000 2.971 302 T HA 0.031 4.414 4.350 0.055 0.000 0.252 302 T C 0.876 175.567 174.700 -0.016 0.000 1.022 302 T CA -0.367 61.737 62.100 0.008 0.000 0.980 302 T CB 0.182 69.065 68.868 0.025 0.000 1.044 302 T HN -0.005 nan 8.240 nan 0.000 0.501 303 K N 1.654 122.051 120.400 -0.006 0.000 2.524 303 K HA 0.298 4.651 4.320 0.055 0.000 0.279 303 K C 1.202 177.782 176.600 -0.033 0.000 0.993 303 K CA 1.116 57.388 56.287 -0.024 0.000 1.030 303 K CB -0.372 32.070 32.500 -0.098 0.000 0.891 303 K HN 0.470 nan 8.250 nan 0.000 0.488 304 G N 3.907 112.695 108.800 -0.020 0.000 2.249 304 G HA2 -0.269 3.724 3.960 0.055 0.000 0.273 304 G HA3 -0.269 3.724 3.960 0.055 0.000 0.273 304 G C -0.134 174.729 174.900 -0.061 0.000 1.036 304 G CA 0.413 45.497 45.100 -0.026 0.000 0.824 304 G HN 1.025 nan 8.290 nan 0.000 0.504 305 D N -1.891 118.431 120.400 -0.131 0.000 2.870 305 D HA -0.181 4.492 4.640 0.055 0.000 0.228 305 D C 1.089 177.333 176.300 -0.093 0.000 1.147 305 D CA 1.319 55.217 54.000 -0.170 0.000 0.757 305 D CB -1.087 39.626 40.800 -0.146 0.000 1.091 305 D HN 0.738 nan 8.370 nan 0.000 0.429 309 G N 1.276 110.051 108.800 -0.041 0.000 2.241 309 G HA2 -0.243 3.750 3.960 0.055 0.000 0.244 309 G HA3 -0.243 3.750 3.960 0.055 0.000 0.244 309 G C 0.283 175.165 174.900 -0.029 0.000 0.998 309 G CA 0.410 45.489 45.100 -0.035 0.000 0.621 309 G HN 0.977 nan 8.290 nan 0.000 0.519 310 N N -0.234 118.451 118.700 -0.025 0.000 2.354 310 N HA 0.425 5.198 4.740 0.055 0.000 0.246 310 N C -0.249 175.255 175.510 -0.009 0.000 1.285 310 N CA 0.459 53.500 53.050 -0.015 0.000 0.925 310 N CB 1.369 39.854 38.487 -0.004 0.000 1.174 310 N HN 0.098 nan 8.380 nan 0.000 0.478 311 V N 1.574 121.488 119.914 -0.001 0.000 2.555 311 V HA 0.357 4.510 4.120 0.055 0.000 0.302 311 V C 0.011 176.108 176.094 0.004 0.000 1.038 311 V CA -0.683 61.620 62.300 0.004 0.000 0.887 311 V CB 1.955 33.786 31.823 0.013 0.000 0.991 311 V HN 0.284 nan 8.190 nan 0.000 0.434 312 V N 3.303 123.218 119.914 0.001 0.000 2.513 312 V HA 0.992 5.145 4.120 0.055 0.000 0.299 312 V C 0.531 176.625 176.094 -0.001 0.000 1.035 312 V CA 0.301 62.601 62.300 -0.000 0.000 0.889 312 V CB 1.546 33.365 31.823 -0.005 0.000 0.988 312 V HN 1.097 nan 8.190 nan 0.000 0.440 313 G N 3.490 112.290 108.800 -0.001 0.000 2.619 313 G HA2 0.487 4.480 3.960 0.055 0.000 0.305 313 G HA3 0.487 4.480 3.960 0.055 0.000 0.305 313 G C -1.554 173.344 174.900 -0.003 0.000 1.330 313 G CA -0.828 44.270 45.100 -0.002 0.000 0.789 313 G HN 0.502 nan 8.290 nan 0.000 0.487 314 K N 0.858 121.255 120.400 -0.004 0.000 2.143 314 K HA 0.427 4.780 4.320 0.055 0.000 0.272 314 K C -2.414 174.185 176.600 -0.002 0.000 1.001 314 K CA -1.502 54.782 56.287 -0.004 0.000 0.915 314 K CB 1.624 34.121 32.500 -0.005 0.000 1.047 314 K HN 0.105 nan 8.250 nan 0.000 0.458 315 P HA -0.164 nan 4.420 nan 0.000 0.261 315 P C 0.491 177.790 177.300 -0.003 0.000 1.165 315 P CA 1.272 64.371 63.100 -0.002 0.000 0.759 315 P CB 0.275 31.974 31.700 -0.002 0.000 0.772 316 G N 2.672 111.469 108.800 -0.004 0.000 2.189 316 G HA2 -0.317 3.676 3.960 0.055 0.000 0.267 316 G HA3 -0.317 3.676 3.960 0.055 0.000 0.267 316 G C 0.280 175.177 174.900 -0.005 0.000 0.975 316 G CA 0.183 45.280 45.100 -0.006 0.000 0.644 316 G HN 0.593 nan 8.290 nan 0.000 0.537 317 K N -0.451 119.947 120.400 -0.003 0.000 3.237 317 K HA 0.553 4.906 4.320 0.055 0.000 0.197 317 K C -0.594 176.007 176.600 0.002 0.000 1.133 317 K CA -0.386 55.901 56.287 -0.000 0.000 0.944 317 K CB 0.793 33.294 32.500 0.001 0.000 0.952 317 K HN 0.183 nan 8.250 nan 0.000 0.515 318 L N 1.050 122.273 121.223 0.000 0.000 2.309 318 L HA 0.538 4.911 4.340 0.055 0.000 0.261 318 L C -2.213 174.661 176.870 0.006 0.000 1.021 318 L CA -2.086 52.757 54.840 0.005 0.000 0.823 318 L CB 1.097 43.158 42.059 0.003 0.000 1.366 318 L HN 0.100 nan 8.230 nan 0.000 0.423 319 P HA 0.223 nan 4.420 nan 0.000 0.272 319 P C -2.749 174.551 177.300 0.000 0.000 1.230 319 P CA -1.126 61.998 63.100 0.040 0.000 0.788 319 P CB -0.288 31.464 31.700 0.087 0.000 0.949 320 P HA 0.060 nan 4.420 nan 0.000 0.272 320 P C -0.554 176.591 177.300 -0.258 0.000 1.240 320 P CA -0.021 62.940 63.100 -0.231 0.000 0.791 320 P CB 0.527 31.955 31.700 -0.454 0.000 0.978 321 V N 1.101 120.824 119.914 -0.319 0.000 2.472 321 V HA 0.279 4.432 4.120 0.055 0.000 0.290 321 V C -0.430 175.470 176.094 -0.324 0.000 1.037 321 V CA -0.206 61.983 62.300 -0.186 0.000 0.908 321 V CB 0.767 32.531 31.823 -0.099 0.000 0.985 321 V HN 0.550 nan 8.190 nan 0.000 0.454 322 W N 2.221 123.494 121.300 -0.045 0.000 2.632 322 W HA 0.556 5.253 4.660 0.061 0.000 0.328 322 W C 0.652 177.140 176.519 -0.051 0.000 1.044 322 W CA -0.737 56.585 57.345 -0.038 0.000 1.225 322 W CB 1.207 30.647 29.460 -0.033 0.000 1.396 322 W HN 0.490 nan 8.180 nan 0.000 0.499 323 D N 0.707 121.215 120.400 0.180 0.000 2.366 323 D HA 0.022 4.695 4.640 0.055 0.000 0.205 323 D C 0.293 176.657 176.300 0.107 0.000 1.022 323 D CA 0.748 54.806 54.000 0.097 0.000 0.868 323 D CB 0.648 41.485 40.800 0.062 0.000 0.953 323 D HN 0.256 nan 8.370 nan 0.000 0.514 324 S N -0.412 115.388 115.700 0.168 0.000 2.550 324 S HA 0.681 5.184 4.470 0.055 0.000 0.270 324 S C -1.086 173.593 174.600 0.132 0.000 1.145 324 S CA -0.935 57.333 58.200 0.113 0.000 0.852 324 S CB 1.925 65.178 63.200 0.089 0.000 1.119 324 S HN -0.013 nan 8.310 nan 0.000 0.465 325 L N 1.130 122.357 121.223 0.006 0.000 2.388 325 L HA 0.671 5.044 4.340 0.055 0.000 0.264 325 L C -0.244 176.569 176.870 -0.096 0.000 0.998 325 L CA -0.864 53.903 54.840 -0.122 0.000 0.817 325 L CB 2.328 44.245 42.059 -0.237 0.000 1.338 325 L HN 0.833 nan 8.230 nan 0.000 0.414 326 R N 2.726 123.149 120.500 -0.128 0.000 2.310 326 R HA 0.699 5.072 4.340 0.055 0.000 0.324 326 R C -1.753 174.475 176.300 -0.121 0.000 0.955 326 R CA -0.457 55.593 56.100 -0.084 0.000 0.830 326 R CB 0.809 31.084 30.300 -0.042 0.000 1.154 326 R HN 0.596 nan 8.270 nan 0.000 0.458 327 L N 3.353 124.515 121.223 -0.102 0.000 2.341 327 L HA 0.414 4.787 4.340 0.055 0.000 0.278 327 L C -0.062 176.750 176.870 -0.097 0.000 1.005 327 L CA -0.763 54.016 54.840 -0.102 0.000 0.818 327 L CB 1.984 43.986 42.059 -0.096 0.000 1.259 327 L HN 0.633 nan 8.230 nan 0.000 0.418 328 E N 2.692 122.840 120.200 -0.086 0.000 2.180 328 E HA 0.312 4.695 4.350 0.055 0.000 0.283 328 E C -1.206 175.260 176.600 -0.222 0.000 1.061 328 E CA -0.523 55.797 56.400 -0.133 0.000 0.861 328 E CB 1.162 30.830 29.700 -0.053 0.000 1.056 328 E HN 0.323 nan 8.360 nan 0.000 0.407 329 V N 5.775 125.492 119.914 -0.329 0.000 2.481 329 V HA 0.221 4.374 4.120 0.055 0.000 0.286 329 V C -0.209 175.493 176.094 -0.654 0.000 1.042 329 V CA -0.581 61.495 62.300 -0.373 0.000 0.928 329 V CB 1.405 33.095 31.823 -0.222 0.000 0.986 329 V HN 0.680 nan 8.190 nan 0.000 0.462 330 H N 5.109 123.894 119.070 -0.475 0.000 2.887 330 H HA 0.419 5.005 4.556 0.051 0.000 0.300 330 H C -0.705 174.380 175.328 -0.404 0.000 1.038 330 H CA -0.464 55.275 56.048 -0.515 0.000 1.352 330 H CB 1.519 30.718 29.762 -0.938 0.000 1.473 330 H HN 0.452 nan 8.280 nan 0.000 0.503 331 L N 3.919 125.067 121.223 -0.125 0.000 2.380 331 L HA 0.209 4.582 4.340 0.055 0.000 0.273 331 L C 0.548 177.425 176.870 0.011 0.000 1.138 331 L CA -0.455 54.354 54.840 -0.051 0.000 0.832 331 L CB 0.842 42.878 42.059 -0.037 0.000 1.124 331 L HN 0.314 nan 8.230 nan 0.000 0.454 332 L N 3.057 124.311 121.223 0.051 0.000 2.397 332 L HA 0.184 4.557 4.340 0.055 0.000 0.271 332 L C 0.432 177.339 176.870 0.062 0.000 1.148 332 L CA -0.137 54.755 54.840 0.086 0.000 0.825 332 L CB 0.498 42.623 42.059 0.111 0.000 1.117 332 L HN 0.608 nan 8.230 nan 0.000 0.456 333 E N 3.816 124.055 120.200 0.064 0.000 2.069 333 E HA 0.180 4.563 4.350 0.055 0.000 0.254 333 E C -0.539 176.093 176.600 0.053 0.000 1.088 333 E CA -0.337 56.093 56.400 0.049 0.000 1.017 333 E CB 0.451 30.178 29.700 0.045 0.000 1.226 333 E HN 0.413 nan 8.360 nan 0.000 0.458 334 R N 0.458 120.990 120.500 0.054 0.000 2.679 334 R HA 0.121 4.494 4.340 0.055 0.000 0.269 334 R C 1.090 177.412 176.300 0.037 0.000 1.076 334 R CA -0.072 56.062 56.100 0.057 0.000 1.160 334 R CB 0.844 31.183 30.300 0.065 0.000 1.054 334 R HN 0.247 nan 8.270 nan 0.000 0.507 335 V N -2.107 117.824 119.914 0.028 0.000 3.451 335 V HA 0.218 4.371 4.120 0.055 0.000 0.288 335 V C 0.139 176.222 176.094 -0.019 0.000 1.502 335 V CA -0.291 62.010 62.300 0.002 0.000 1.026 335 V CB 0.928 32.747 31.823 -0.007 0.000 0.840 335 V HN 0.269 nan 8.190 nan 0.000 0.437 336 V N 2.578 122.485 119.914 -0.011 0.000 2.370 336 V HA 0.946 5.099 4.120 0.055 0.000 0.279 336 V C 0.654 176.749 176.094 0.003 0.000 1.029 336 V CA 0.622 62.898 62.300 -0.039 0.000 0.870 336 V CB 0.232 31.996 31.823 -0.098 0.000 0.984 336 V HN 0.894 nan 8.190 nan 0.000 0.451 337 G N 3.321 112.117 108.800 -0.006 0.000 2.369 337 G HA2 0.291 4.285 3.960 0.055 0.000 0.307 337 G HA3 0.291 4.285 3.960 0.055 0.000 0.307 337 G C -0.380 174.519 174.900 -0.001 0.000 1.327 337 G CA -0.259 44.845 45.100 0.008 0.000 0.963 337 G HN 0.935 nan 8.290 nan 0.000 0.590 338 T N -2.729 111.826 114.554 0.002 0.000 2.701 338 T HA 0.550 4.933 4.350 0.055 0.000 0.303 338 T C 1.873 176.571 174.700 -0.002 0.000 1.030 338 T CA 1.570 63.668 62.100 -0.003 0.000 1.010 338 T CB 0.472 69.338 68.868 -0.003 0.000 1.007 338 T HN 2.019 nan 8.240 nan 0.000 0.532 339 E N 0.409 120.606 120.200 -0.005 0.000 2.065 339 E HA -0.255 4.128 4.350 0.055 0.000 0.201 339 E C 2.103 178.702 176.600 -0.002 0.000 1.016 339 E CA 2.176 58.573 56.400 -0.004 0.000 0.818 339 E CB -1.303 28.394 29.700 -0.006 0.000 0.749 339 E HN 0.801 nan 8.360 nan 0.000 0.453 340 Q N -0.456 119.343 119.800 -0.002 0.000 2.302 340 Q HA 0.134 4.507 4.340 0.055 0.000 0.202 340 Q C 1.971 177.972 176.000 0.002 0.000 0.936 340 Q CA 1.057 56.860 55.803 -0.001 0.000 0.886 340 Q CB 0.239 28.974 28.738 -0.004 0.000 0.986 340 Q HN 0.775 nan 8.270 nan 0.000 0.487 341 E N 0.185 120.387 120.200 0.004 0.000 2.333 341 E HA -0.161 4.222 4.350 0.055 0.000 0.200 341 E C 1.213 177.822 176.600 0.016 0.000 1.010 341 E CA 0.683 57.089 56.400 0.010 0.000 0.841 341 E CB -0.076 29.631 29.700 0.013 0.000 0.757 341 E HN 0.350 nan 8.360 nan 0.000 0.508 342 L N 0.108 121.339 121.223 0.013 0.000 2.375 342 L HA -0.036 4.337 4.340 0.055 0.000 0.215 342 L C 1.971 178.849 176.870 0.015 0.000 1.108 342 L CA 0.513 55.363 54.840 0.016 0.000 0.830 342 L CB -0.104 41.962 42.059 0.012 0.000 0.959 342 L HN -0.009 nan 8.230 nan 0.000 0.457 343 K N 0.212 120.618 120.400 0.010 0.000 2.148 343 K HA 0.000 4.353 4.320 0.055 0.000 0.204 343 K C 0.440 177.045 176.600 0.008 0.000 1.050 343 K CA 0.188 56.479 56.287 0.007 0.000 0.942 343 K CB -0.077 32.425 32.500 0.003 0.000 0.724 343 K HN -0.027 nan 8.250 nan 0.000 0.446 344 V N 3.192 123.112 119.914 0.010 0.000 5.008 344 V HA -0.188 3.965 4.120 0.055 0.000 0.396 344 V C -0.050 176.047 176.094 0.004 0.000 0.688 344 V CA 0.679 62.986 62.300 0.011 0.000 1.527 344 V CB -0.980 30.853 31.823 0.015 0.000 1.817 344 V HN 0.316 nan 8.190 nan 0.000 0.473 345 E N 5.728 125.930 120.200 0.002 0.000 2.366 345 E HA 0.361 4.744 4.350 0.055 0.000 0.266 345 E C -1.674 174.923 176.600 -0.004 0.000 1.051 345 E CA -1.944 54.455 56.400 -0.002 0.000 0.884 345 E CB 0.429 30.127 29.700 -0.003 0.000 1.006 345 E HN 0.485 nan 8.360 nan 0.000 0.417 346 P HA -0.002 nan 4.420 nan 0.000 0.267 346 P C -0.066 177.227 177.300 -0.012 0.000 1.201 346 P CA 0.260 63.351 63.100 -0.016 0.000 0.775 346 P CB 0.392 32.081 31.700 -0.019 0.000 0.854 347 I N 2.102 122.662 120.570 -0.017 0.000 2.556 347 I HA 0.063 4.266 4.170 0.055 0.000 0.284 347 I C 0.996 177.108 176.117 -0.010 0.000 1.114 347 I CA 0.313 61.607 61.300 -0.010 0.000 1.418 347 I CB 0.141 38.131 38.000 -0.016 0.000 1.394 347 I HN 0.187 nan 8.210 nan 0.000 0.552 348 K N 5.798 126.197 120.400 -0.002 0.000 2.208 348 K HA 0.483 4.836 4.320 0.055 0.000 0.247 348 K C -0.244 176.357 176.600 0.001 0.000 0.953 348 K CA -1.037 55.249 56.287 -0.002 0.000 0.837 348 K CB 1.901 34.400 32.500 -0.001 0.000 1.131 348 K HN 0.461 nan 8.250 nan 0.000 0.431 349 R N 1.362 121.862 120.500 -0.000 0.000 2.756 349 R HA -0.086 4.287 4.340 0.055 0.000 0.264 349 R C -0.190 176.115 176.300 0.008 0.000 1.026 349 R CA 1.145 57.246 56.100 0.003 0.000 1.121 349 R CB 0.208 30.508 30.300 0.001 0.000 0.999 349 R HN 0.707 nan 8.270 nan 0.000 0.449 350 K N -0.316 120.091 120.400 0.012 0.000 3.587 350 K HA -0.214 4.139 4.320 0.055 0.000 0.294 350 K C -0.657 175.957 176.600 0.024 0.000 1.279 350 K CA 1.554 57.851 56.287 0.016 0.000 1.004 350 K CB -0.823 31.684 32.500 0.012 0.000 1.276 350 K HN 0.715 nan 8.250 nan 0.000 0.459 351 E N 1.127 121.342 120.200 0.026 0.000 2.383 351 E HA 0.188 4.571 4.350 0.055 0.000 0.264 351 E C -0.422 176.214 176.600 0.060 0.000 1.050 351 E CA -0.090 56.334 56.400 0.040 0.000 0.896 351 E CB 1.166 30.890 29.700 0.040 0.000 0.982 351 E HN -0.058 nan 8.360 nan 0.000 0.424 352 V N 5.328 125.298 119.914 0.093 0.000 2.313 352 V HA 0.246 4.399 4.120 0.055 0.000 0.278 352 V C 0.001 176.225 176.094 0.216 0.000 1.017 352 V CA -0.378 61.999 62.300 0.127 0.000 0.823 352 V CB 0.512 32.421 31.823 0.142 0.000 1.010 352 V HN 0.467 nan 8.190 nan 0.000 0.443 353 L N 4.695 126.003 121.223 0.142 0.000 2.352 353 L HA 0.594 4.967 4.340 0.055 0.000 0.269 353 L C -0.419 176.410 176.870 -0.068 0.000 1.034 353 L CA -0.907 54.016 54.840 0.139 0.000 0.806 353 L CB 1.626 43.723 42.059 0.063 0.000 1.244 353 L HN 0.424 nan 8.230 nan 0.000 0.447 354 L N 2.742 123.783 121.223 -0.303 0.000 2.264 354 L HA 0.523 4.896 4.340 0.055 0.000 0.289 354 L C -0.934 175.747 176.870 -0.314 0.000 1.044 354 L CA 0.106 54.562 54.840 -0.639 0.000 0.807 354 L CB 0.797 42.027 42.059 -1.381 0.000 1.192 354 L HN 0.347 nan 8.230 nan 0.000 0.425 355 L N 5.511 126.588 121.223 -0.243 0.000 2.346 355 L HA 0.586 4.959 4.340 0.055 0.000 0.276 355 L C -0.419 176.364 176.870 -0.144 0.000 1.006 355 L CA -0.576 54.173 54.840 -0.152 0.000 0.817 355 L CB 1.695 43.687 42.059 -0.112 0.000 1.272 355 L HN 0.599 nan 8.230 nan 0.000 0.421 356 N N 2.382 121.017 118.700 -0.109 0.000 2.399 356 N HA 0.443 5.216 4.740 0.055 0.000 0.284 356 N C -1.611 173.859 175.510 -0.067 0.000 1.025 356 N CA -0.196 52.799 53.050 -0.092 0.000 0.885 356 N CB 3.295 41.730 38.487 -0.087 0.000 1.339 356 N HN 0.243 nan 8.380 nan 0.000 0.487 357 V N 2.103 121.980 119.914 -0.062 0.000 2.482 357 V HA 0.657 4.810 4.120 0.055 0.000 0.295 357 V C 0.712 176.783 176.094 -0.037 0.000 1.026 357 V CA 0.562 62.831 62.300 -0.051 0.000 0.856 357 V CB 0.624 32.410 31.823 -0.062 0.000 1.001 357 V HN 0.954 nan 8.190 nan 0.000 0.424 358 G N 5.622 114.405 108.800 -0.029 0.000 2.556 358 G HA2 -0.344 3.649 3.960 0.055 0.000 0.283 358 G HA3 -0.344 3.649 3.960 0.055 0.000 0.283 358 G C 0.887 175.776 174.900 -0.018 0.000 1.177 358 G CA 1.056 46.147 45.100 -0.016 0.000 0.978 358 G HN 1.971 nan 8.290 nan 0.000 0.554 359 T N -0.838 113.709 114.554 -0.012 0.000 3.086 359 T HA 0.672 5.055 4.350 0.055 0.000 0.250 359 T C 0.972 175.654 174.700 -0.030 0.000 1.074 359 T CA 1.382 63.474 62.100 -0.013 0.000 0.988 359 T CB 0.237 69.105 68.868 0.000 0.000 0.988 359 T HN 1.941 nan 8.240 nan 0.000 0.530 360 A N 1.601 124.399 122.820 -0.037 0.000 2.340 360 A HA 0.730 5.083 4.320 0.055 0.000 0.268 360 A C 0.230 177.774 177.584 -0.067 0.000 1.100 360 A CA -0.844 51.163 52.037 -0.050 0.000 0.803 360 A CB 0.484 19.455 19.000 -0.047 0.000 1.043 360 A HN 0.528 nan 8.150 nan 0.000 0.488 361 R N 0.745 121.198 120.500 -0.078 0.000 2.538 361 R HA 0.608 4.981 4.340 0.055 0.000 0.292 361 R C -0.949 175.286 176.300 -0.109 0.000 1.008 361 R CA 0.038 56.075 56.100 -0.106 0.000 0.896 361 R CB 1.897 32.131 30.300 -0.110 0.000 1.187 361 R HN 0.915 nan 8.270 nan 0.000 0.440 365 L N 2.873 124.106 121.223 0.018 0.000 2.264 365 L HA 0.696 5.069 4.340 0.055 0.000 0.289 365 L C 0.076 176.955 176.870 0.016 0.000 1.044 365 L CA -0.706 54.150 54.840 0.026 0.000 0.807 365 L CB 1.662 43.737 42.059 0.027 0.000 1.192 365 L HN 0.371 nan 8.230 nan 0.000 0.425 366 V N 5.064 124.988 119.914 0.017 0.000 2.446 366 V HA 0.150 4.303 4.120 0.055 0.000 0.276 366 V C 1.297 177.395 176.094 0.007 0.000 1.030 366 V CA 0.670 62.974 62.300 0.007 0.000 1.033 366 V CB 0.347 32.174 31.823 0.006 0.000 0.993 366 V HN 0.995 nan 8.190 nan 0.000 0.477 367 T N 0.794 115.351 114.554 0.005 0.000 3.001 367 T HA 0.443 4.826 4.350 0.055 0.000 0.251 367 T C 0.643 175.345 174.700 0.003 0.000 1.040 367 T CA 0.401 62.505 62.100 0.007 0.000 0.985 367 T CB 0.594 69.468 68.868 0.011 0.000 1.011 367 T HN 0.922 nan 8.240 nan 0.000 0.509 368 G N 0.581 109.380 108.800 -0.002 0.000 2.673 368 G HA2 0.609 4.602 3.960 0.055 0.000 0.292 368 G HA3 0.609 4.602 3.960 0.055 0.000 0.292 368 G C -2.119 172.773 174.900 -0.013 0.000 1.450 368 G CA -1.026 44.071 45.100 -0.005 0.000 0.837 368 G HN 0.323 nan 8.290 nan 0.000 0.505 369 L N 0.090 121.304 121.223 -0.015 0.000 2.388 369 L HA 0.912 5.285 4.340 0.055 0.000 0.264 369 L C 0.612 177.467 176.870 -0.024 0.000 0.998 369 L CA -0.759 54.067 54.840 -0.023 0.000 0.817 369 L CB 2.380 44.426 42.059 -0.022 0.000 1.338 369 L HN 0.891 nan 8.230 nan 0.000 0.414 370 G N 0.256 109.036 108.800 -0.033 0.000 2.921 370 G HA2 0.392 4.385 3.960 0.055 0.000 0.291 370 G HA3 0.392 4.385 3.960 0.055 0.000 0.291 370 G C -1.691 173.184 174.900 -0.043 0.000 1.370 370 G CA -0.705 44.375 45.100 -0.033 0.000 0.847 370 G HN 0.452 nan 8.290 nan 0.000 0.532 371 K N 0.884 121.259 120.400 -0.042 0.000 2.338 371 K HA 0.229 4.582 4.320 0.055 0.000 0.290 371 K C -0.488 176.066 176.600 -0.075 0.000 1.069 371 K CA 0.109 56.366 56.287 -0.050 0.000 0.941 371 K CB 0.050 32.526 32.500 -0.039 0.000 1.023 371 K HN 0.411 nan 8.250 nan 0.000 0.477 372 D N 2.325 122.669 120.400 -0.093 0.000 2.751 372 D HA -0.211 4.462 4.640 0.055 0.000 0.233 372 D C -0.627 175.577 176.300 -0.160 0.000 1.149 372 D CA 1.285 55.196 54.000 -0.147 0.000 0.682 372 D CB -0.556 40.138 40.800 -0.177 0.000 1.068 372 D HN 0.785 nan 8.370 nan 0.000 0.429 373 E N -0.015 120.118 120.200 -0.112 0.000 2.366 373 E HA 0.593 4.976 4.350 0.055 0.000 0.278 373 E C -0.778 175.778 176.600 -0.074 0.000 0.923 373 E CA -0.908 55.433 56.400 -0.098 0.000 0.761 373 E CB 2.169 31.824 29.700 -0.074 0.000 1.231 373 E HN 0.242 nan 8.360 nan 0.000 0.443 374 I N -0.569 119.959 120.570 -0.069 0.000 2.969 374 I HA 0.679 4.882 4.170 0.055 0.000 0.307 374 I C -1.207 174.883 176.117 -0.045 0.000 1.149 374 I CA -0.927 60.343 61.300 -0.051 0.000 1.008 374 I CB 2.306 40.277 38.000 -0.048 0.000 1.232 374 I HN 0.378 nan 8.210 nan 0.000 0.435 375 E N 3.620 123.803 120.200 -0.029 0.000 2.176 375 E HA 0.643 5.026 4.350 0.055 0.000 0.267 375 E C -1.403 175.188 176.600 -0.015 0.000 0.893 375 E CA -0.681 55.706 56.400 -0.021 0.000 0.761 375 E CB 1.959 31.655 29.700 -0.007 0.000 1.133 375 E HN 0.702 nan 8.360 nan 0.000 0.409 376 V N 1.836 121.739 119.914 -0.018 0.000 2.588 376 V HA 0.672 4.825 4.120 0.055 0.000 0.304 376 V C -0.578 175.517 176.094 0.002 0.000 1.042 376 V CA -1.193 61.101 62.300 -0.011 0.000 0.877 376 V CB 1.612 33.421 31.823 -0.023 0.000 0.996 376 V HN 0.540 nan 8.190 nan 0.000 0.425 377 K N 4.594 125.001 120.400 0.011 0.000 2.258 377 K HA 0.607 4.960 4.320 0.055 0.000 0.284 377 K C -0.721 175.887 176.600 0.014 0.000 1.051 377 K CA -0.390 55.909 56.287 0.021 0.000 0.923 377 K CB 0.719 33.233 32.500 0.024 0.000 1.046 377 K HN 0.860 nan 8.250 nan 0.000 0.474 378 L N 4.710 125.943 121.223 0.016 0.000 2.350 378 L HA 0.265 4.638 4.340 0.055 0.000 0.275 378 L C 1.587 178.460 176.870 0.005 0.000 1.099 378 L CA -0.393 54.447 54.840 0.000 0.000 0.808 378 L CB 1.402 43.457 42.059 -0.006 0.000 1.149 378 L HN 0.808 nan 8.230 nan 0.000 0.442 379 Q N 2.237 122.037 119.800 -0.001 0.000 2.079 379 Q HA -0.034 4.339 4.340 0.055 0.000 0.200 379 Q C 0.062 176.073 176.000 0.017 0.000 0.974 379 Q CA 1.084 56.897 55.803 0.016 0.000 0.840 379 Q CB 0.452 29.198 28.738 0.014 0.000 0.898 379 Q HN 0.457 nan 8.270 nan 0.000 0.430 380 I N 1.823 122.375 120.570 -0.030 0.000 2.498 380 I HA 0.403 4.606 4.170 0.055 0.000 0.290 380 I C -2.396 173.613 176.117 -0.180 0.000 1.032 380 I CA -2.974 58.261 61.300 -0.109 0.000 1.073 380 I CB 1.238 39.175 38.000 -0.105 0.000 1.251 380 I HN -0.018 nan 8.210 nan 0.000 0.426 381 P HA 0.163 nan 4.420 nan 0.000 0.269 381 P C -0.614 176.581 177.300 -0.175 0.000 1.215 381 P CA -0.052 62.923 63.100 -0.209 0.000 0.780 381 P CB 0.654 32.181 31.700 -0.288 0.000 0.898 382 V N -0.499 119.401 119.914 -0.023 0.000 2.914 382 V HA 0.545 4.698 4.120 0.055 0.000 0.314 382 V C -0.865 175.301 176.094 0.120 0.000 1.084 382 V CA -0.984 61.322 62.300 0.010 0.000 0.963 382 V CB 1.764 33.593 31.823 0.010 0.000 1.025 382 V HN 0.680 nan 8.190 nan 0.000 0.432 383 C N 4.486 123.834 119.300 0.080 0.000 2.239 383 C HA 0.950 5.443 4.460 0.055 0.000 0.325 383 C C 0.411 175.493 174.990 0.152 0.000 1.231 383 C CA 0.721 59.807 59.018 0.113 0.000 1.652 383 C CB -0.917 26.848 27.740 0.042 0.000 2.284 383 C HN 1.698 nan 8.230 nan 0.000 0.499 384 A N 5.375 128.369 122.820 0.289 0.000 2.610 384 A HA 0.782 5.135 4.320 0.055 0.000 0.291 384 A C -1.403 176.403 177.584 0.371 0.000 1.086 384 A CA -0.460 51.716 52.037 0.232 0.000 0.677 384 A CB 1.093 20.147 19.000 0.089 0.000 1.278 384 A HN 0.701 nan 8.150 nan 0.000 0.414 385 E N 0.491 120.816 120.200 0.208 0.000 2.222 385 E HA 0.476 4.859 4.350 0.055 0.000 0.272 385 E C -2.584 174.116 176.600 0.166 0.000 0.982 385 E CA -1.796 54.733 56.400 0.214 0.000 0.842 385 E CB 1.009 30.778 29.700 0.115 0.000 1.144 385 E HN 0.293 nan 8.360 nan 0.000 0.397 386 P HA 0.064 nan 4.420 nan 0.000 0.268 386 P C 0.663 177.988 177.300 0.041 0.000 1.205 386 P CA 0.855 64.020 63.100 0.109 0.000 0.771 386 P CB 0.496 32.303 31.700 0.178 0.000 0.858 387 G N 1.488 110.283 108.800 -0.008 0.000 2.234 387 G HA2 -0.187 3.806 3.960 0.055 0.000 0.235 387 G HA3 -0.187 3.806 3.960 0.055 0.000 0.235 387 G C 0.036 174.932 174.900 -0.008 0.000 0.997 387 G CA -0.295 44.807 45.100 0.003 0.000 0.623 387 G HN 0.500 nan 8.290 nan 0.000 0.514 388 D N 0.519 120.905 120.400 -0.024 0.000 2.399 388 D HA 0.414 5.087 4.640 0.055 0.000 0.241 388 D C 0.850 177.131 176.300 -0.033 0.000 1.133 388 D CA 0.000 53.983 54.000 -0.028 0.000 0.890 388 D CB 0.657 41.438 40.800 -0.032 0.000 1.201 388 D HN 0.449 nan 8.370 nan 0.000 0.432 389 R N 1.009 121.495 120.500 -0.024 0.000 2.349 389 R HA 0.457 4.830 4.340 0.055 0.000 0.299 389 R C -1.287 175.009 176.300 -0.007 0.000 1.027 389 R CA -0.571 55.530 56.100 0.001 0.000 0.958 389 R CB 0.676 30.945 30.300 -0.052 0.000 1.047 389 R HN 0.151 nan 8.270 nan 0.000 0.468 390 V N 3.601 123.535 119.914 0.033 0.000 2.487 390 V HA 0.458 4.611 4.120 0.055 0.000 0.298 390 V C -0.094 176.030 176.094 0.050 0.000 1.028 390 V CA -1.026 61.276 62.300 0.004 0.000 0.860 390 V CB 1.510 33.311 31.823 -0.037 0.000 0.991 390 V HN 0.968 nan 8.190 nan 0.000 0.427 391 A N 6.082 128.912 122.820 0.017 0.000 2.401 391 A HA 0.781 5.134 4.320 0.055 0.000 0.259 391 A C -0.388 177.202 177.584 0.010 0.000 1.103 391 A CA -0.138 51.922 52.037 0.037 0.000 0.789 391 A CB 0.107 19.106 19.000 -0.003 0.000 1.035 391 A HN 0.786 nan 8.150 nan 0.000 0.491 392 I N 1.893 122.485 120.570 0.037 0.000 2.389 392 I HA 0.333 4.536 4.170 0.055 0.000 0.288 392 I C -0.050 176.091 176.117 0.039 0.000 0.999 392 I CA -0.012 61.297 61.300 0.014 0.000 1.129 392 I CB 2.022 40.032 38.000 0.016 0.000 1.288 392 I HN 0.528 nan 8.210 nan 0.000 0.444 393 S N 5.641 121.362 115.700 0.035 0.000 2.536 393 S HA 0.623 5.126 4.470 0.055 0.000 0.298 393 S C -0.623 174.163 174.600 0.310 0.000 1.083 393 S CA -0.779 57.507 58.200 0.143 0.000 0.995 393 S CB 2.444 65.715 63.200 0.117 0.000 1.058 393 S HN 0.591 nan 8.310 nan 0.000 0.488 394 R N 1.412 122.129 120.500 0.361 0.000 2.670 394 R HA 0.349 4.723 4.340 0.055 0.000 0.289 394 R C -0.940 175.474 176.300 0.190 0.000 0.965 394 R CA -0.568 55.727 56.100 0.325 0.000 0.899 394 R CB 1.112 31.496 30.300 0.140 0.000 1.173 394 R HN 0.688 nan 8.270 nan 0.000 0.456 395 Q N 5.066 124.752 119.800 -0.191 0.000 2.534 395 Q HA 0.171 4.544 4.340 0.055 0.000 0.223 395 Q C -0.605 175.216 176.000 -0.299 0.000 1.239 395 Q CA -0.058 55.345 55.803 -0.667 0.000 0.936 395 Q CB 0.323 28.333 28.738 -1.213 0.000 1.457 395 Q HN 0.588 nan 8.270 nan 0.000 0.547 396 I N 4.719 125.186 120.570 -0.172 0.000 2.213 396 I HA 0.191 4.394 4.170 0.055 0.000 0.295 396 I C 1.018 177.068 176.117 -0.112 0.000 1.172 396 I CA 0.294 61.534 61.300 -0.100 0.000 1.443 396 I CB -0.390 37.586 38.000 -0.039 0.000 1.491 396 I HN 1.010 nan 8.210 nan 0.000 0.652 397 G N 4.265 112.984 108.800 -0.134 0.000 3.626 397 G HA2 -0.294 3.699 3.960 0.055 0.000 0.241 397 G HA3 -0.294 3.699 3.960 0.055 0.000 0.241 397 G C 0.568 175.378 174.900 -0.151 0.000 1.824 397 G CA 0.289 45.320 45.100 -0.115 0.000 1.511 397 G HN 0.567 nan 8.290 nan 0.000 0.600 398 S N -0.341 115.260 115.700 -0.166 0.000 2.820 398 S HA 0.501 5.004 4.470 0.055 0.000 0.265 398 S C 0.541 175.003 174.600 -0.229 0.000 1.043 398 S CA 0.248 58.338 58.200 -0.182 0.000 1.245 398 S CB 0.861 63.998 63.200 -0.105 0.000 1.187 398 S HN 0.762 nan 8.310 nan 0.000 0.673 399 R N -0.212 120.152 120.500 -0.226 0.000 2.873 399 R HA 0.509 4.882 4.340 0.055 0.000 0.264 399 R C -1.646 174.502 176.300 -0.255 0.000 1.026 399 R CA -0.653 55.338 56.100 -0.182 0.000 1.002 399 R CB 1.122 31.396 30.300 -0.044 0.000 1.174 399 R HN 0.288 nan 8.270 nan 0.000 0.488 400 W N 1.630 122.935 121.300 0.008 0.000 2.335 400 W HA 0.383 5.074 4.660 0.052 0.000 0.307 400 W C 0.507 177.032 176.519 0.010 0.000 1.117 400 W CA -0.368 56.981 57.345 0.007 0.000 1.228 400 W CB 0.904 30.368 29.460 0.005 0.000 1.240 400 W HN 0.148 nan 8.180 nan 0.000 0.468 401 R N 4.040 124.691 120.500 0.252 0.000 2.480 401 R HA 0.431 4.804 4.340 0.055 0.000 0.306 401 R C -1.033 175.361 176.300 0.156 0.000 0.958 401 R CA -1.115 55.080 56.100 0.159 0.000 0.861 401 R CB 1.157 31.513 30.300 0.094 0.000 1.171 401 R HN 0.547 nan 8.270 nan 0.000 0.445 402 L N 6.747 128.041 121.223 0.118 0.000 2.513 402 L HA 0.115 4.488 4.340 0.055 0.000 0.272 402 L C 0.634 177.557 176.870 0.089 0.000 1.187 402 L CA 0.755 55.651 54.840 0.092 0.000 0.895 402 L CB 0.660 42.757 42.059 0.062 0.000 1.147 402 L HN 0.823 nan 8.230 nan 0.000 0.483 403 I N 1.439 122.059 120.570 0.084 0.000 4.327 403 I HA 0.675 4.878 4.170 0.055 0.000 0.331 403 I C 0.633 176.787 176.117 0.062 0.000 1.348 403 I CA 0.293 61.634 61.300 0.069 0.000 1.152 403 I CB 0.255 38.290 38.000 0.059 0.000 1.151 403 I HN 0.641 nan 8.210 nan 0.000 0.410 404 G N 1.230 110.078 108.800 0.079 0.000 2.335 404 G HA2 0.379 4.372 3.960 0.055 0.000 0.291 404 G HA3 0.379 4.372 3.960 0.055 0.000 0.291 404 G C -2.069 172.925 174.900 0.157 0.000 1.261 404 G CA -0.146 45.005 45.100 0.084 0.000 0.871 404 G HN 0.373 nan 8.290 nan 0.000 0.491 405 Y N -1.715 118.614 120.300 0.047 0.000 2.625 405 Y HA 0.850 5.404 4.550 0.007 0.000 0.338 405 Y C 0.032 175.971 175.900 0.067 0.000 1.123 405 Y CA -0.899 57.221 58.100 0.034 0.000 1.046 405 Y CB 1.400 39.870 38.460 0.016 0.000 1.299 405 Y HN 1.261 nan 8.280 nan 0.000 0.464 406 G N 1.665 110.564 108.800 0.166 0.000 2.574 406 G HA2 0.678 4.671 3.960 0.055 0.000 0.299 406 G HA3 0.678 4.671 3.960 0.055 0.000 0.299 406 G C -1.967 173.024 174.900 0.152 0.000 1.298 406 G CA -1.062 44.081 45.100 0.073 0.000 0.952 406 G HN 0.537 nan 8.290 nan 0.000 0.477 407 I N 1.478 122.110 120.570 0.104 0.000 2.389 407 I HA 0.312 4.515 4.170 0.055 0.000 0.288 407 I C 0.329 176.424 176.117 -0.037 0.000 0.999 407 I CA -0.900 60.444 61.300 0.072 0.000 1.129 407 I CB 1.504 39.579 38.000 0.126 0.000 1.288 407 I HN 0.355 nan 8.210 nan 0.000 0.444 408 I N 6.390 126.894 120.570 -0.109 0.000 2.662 408 I HA -0.035 4.168 4.170 0.055 0.000 0.285 408 I C 0.792 176.799 176.117 -0.183 0.000 1.161 408 I CA 0.400 61.554 61.300 -0.243 0.000 1.415 408 I CB 0.103 37.863 38.000 -0.400 0.000 1.385 408 I HN 0.395 nan 8.210 nan 0.000 0.552 409 K N 5.165 125.457 120.400 -0.179 0.000 2.123 409 K HA 0.325 4.678 4.320 0.055 0.000 0.259 409 K C -0.178 176.396 176.600 -0.044 0.000 0.960 409 K CA -0.726 55.514 56.287 -0.079 0.000 0.872 409 K CB 1.694 34.166 32.500 -0.048 0.000 1.079 409 K HN 0.404 nan 8.250 nan 0.000 0.440 410 E N 0.000 120.236 120.200 0.060 0.000 2.725 410 E HA 0.000 4.383 4.350 0.055 0.000 0.291 410 E CA 0.000 56.506 56.400 0.177 0.000 0.976 410 E CB 0.000 29.800 29.700 0.166 0.000 0.812 410 E HN 0.000 nan 8.360 nan 0.000 0.440