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 1f8i_1_D DATA FIRST_RESID 1 DATA SEQUENCE ASVVGTPKSA EQIQQEWDTN PRWKDVTRTY SAEDVVALQG SVVEEHTLAR DATA SEQUENCE RGAEVLWEQL HDLEWVNALG ALTGNMAVQQ VRAGLKAIYL SGWQVAGDAN DATA SEQUENCE LSGHTYPDQS LYPANSVPQV VRRINNALQR ADQIAKIEGD TSVENWLAPI DATA SEQUENCE VADGEAGFGG ALNVYELQKA LIAAGVAGSH WEDQLASEKK SGHLGGKVLI DATA SEQUENCE PTQQHIRTLT SARLAADVAD VPTVVIARTD AEAATLITSD VDERDQPFIT DATA SEQUENCE GERTREGFYR TKNGIEPCIA RAKAYAPFAD LIWMETGTPD LEAARQFSEA DATA SEQUENCE VKAEYPDQML AYNCSPSFNW KKHLDDATIA KFQKELAAMG FKFQFITLAG DATA SEQUENCE FHALNYSMFD LAYGYAQNQM SAYVELQERE FAAEERGYTA TKHQREVGAG DATA SEQUENCE YFDRIATTVD PNSSTTALTG STEEGQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 S N 0.274 115.972 115.700 -0.004 0.000 2.552 2 S HA 0.547 5.017 4.470 -0.000 0.000 0.272 2 S C 0.594 175.191 174.600 -0.005 0.000 1.150 2 S CA 0.245 58.442 58.200 -0.004 0.000 0.849 2 S CB 1.606 64.804 63.200 -0.004 0.000 1.113 2 S HN 1.721 nan 8.310 nan 0.000 0.458 3 V N 1.537 121.448 119.914 -0.005 0.000 3.608 3 V HA 0.428 4.548 4.120 -0.000 0.000 0.269 3 V C 0.520 176.609 176.094 -0.007 0.000 1.245 3 V CA 0.078 62.374 62.300 -0.006 0.000 1.138 3 V CB -0.100 31.720 31.823 -0.005 0.000 0.841 3 V HN 0.545 nan 8.190 nan 0.000 0.451 4 V N 2.938 122.848 119.914 -0.008 0.000 2.540 4 V HA 0.476 4.596 4.120 -0.000 0.000 0.297 4 V C 1.697 177.783 176.094 -0.013 0.000 1.024 4 V CA 1.298 63.592 62.300 -0.010 0.000 1.105 4 V CB -0.319 31.498 31.823 -0.010 0.000 0.938 4 V HN 0.941 nan 8.190 nan 0.000 0.482 5 G N 3.563 112.354 108.800 -0.016 0.000 2.153 5 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.252 5 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.252 5 G C 0.296 175.187 174.900 -0.015 0.000 0.994 5 G CA 0.219 45.306 45.100 -0.021 0.000 0.698 5 G HN 0.779 nan 8.290 nan 0.000 0.521 6 T N 2.492 117.038 114.554 -0.012 0.000 2.902 6 T HA 0.401 4.751 4.350 -0.000 0.000 0.301 6 T C -1.473 173.220 174.700 -0.012 0.000 1.012 6 T CA 0.034 62.127 62.100 -0.011 0.000 1.151 6 T CB 1.058 69.920 68.868 -0.010 0.000 0.946 6 T HN 0.211 nan 8.240 nan 0.000 0.542 7 P HA 0.194 nan 4.420 nan 0.000 0.269 7 P C -0.004 177.284 177.300 -0.021 0.000 1.215 7 P CA -0.411 62.681 63.100 -0.013 0.000 0.780 7 P CB 0.556 32.248 31.700 -0.012 0.000 0.898 8 K N 0.710 121.094 120.400 -0.027 0.000 2.219 8 K HA 0.281 4.601 4.320 -0.000 0.000 0.258 8 K C 0.711 177.278 176.600 -0.056 0.000 1.008 8 K CA -0.355 55.908 56.287 -0.040 0.000 0.928 8 K CB 0.317 32.787 32.500 -0.050 0.000 0.983 8 K HN 0.547 nan 8.250 nan 0.000 0.484 9 S N 0.312 115.975 115.700 -0.061 0.000 2.614 9 S HA 0.218 4.688 4.470 -0.000 0.000 0.265 9 S C 1.153 175.690 174.600 -0.106 0.000 1.303 9 S CA -0.274 57.886 58.200 -0.067 0.000 1.000 9 S CB 1.514 64.681 63.200 -0.054 0.000 0.935 9 S HN 0.652 nan 8.310 nan 0.000 0.551 10 A N 1.023 123.779 122.820 -0.106 0.000 1.933 10 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 10 A C 1.976 179.453 177.584 -0.179 0.000 1.175 10 A CA 1.711 53.656 52.037 -0.152 0.000 0.628 10 A CB -1.140 17.797 19.000 -0.105 0.000 0.814 10 A HN 0.879 nan 8.150 nan 0.000 0.444 11 E N 0.259 120.388 120.200 -0.118 0.000 2.058 11 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 11 E C 2.191 178.718 176.600 -0.122 0.000 0.997 11 E CA 1.719 58.057 56.400 -0.102 0.000 0.801 11 E CB -0.406 29.257 29.700 -0.062 0.000 0.746 11 E HN 0.771 nan 8.360 nan 0.000 0.450 12 Q N -0.037 119.694 119.800 -0.115 0.000 2.084 12 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 12 Q C 2.319 178.212 176.000 -0.177 0.000 0.978 12 Q CA 1.235 56.974 55.803 -0.107 0.000 0.844 12 Q CB -0.228 28.463 28.738 -0.079 0.000 0.898 12 Q HN 0.332 nan 8.270 nan 0.000 0.426 13 I N 0.417 120.815 120.570 -0.287 0.000 2.142 13 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 13 I C 2.582 178.242 176.117 -0.761 0.000 1.078 13 I CA 1.210 62.183 61.300 -0.546 0.000 1.343 13 I CB -0.260 37.334 38.000 -0.675 0.000 1.046 13 I HN 0.233 nan 8.210 nan 0.000 0.405 14 Q N 1.074 120.536 119.800 -0.564 0.000 2.096 14 Q HA -0.297 4.043 4.340 -0.000 0.000 0.204 14 Q C 2.109 178.034 176.000 -0.125 0.000 0.982 14 Q CA 2.066 57.659 55.803 -0.349 0.000 0.850 14 Q CB -0.368 28.265 28.738 -0.174 0.000 0.901 14 Q HN 0.503 nan 8.270 nan 0.000 0.422 15 Q N -0.109 119.632 119.800 -0.099 0.000 2.030 15 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 15 Q C 1.855 177.891 176.000 0.061 0.000 0.986 15 Q CA 1.952 57.752 55.803 -0.006 0.000 0.843 15 Q CB -0.158 28.573 28.738 -0.012 0.000 0.904 15 Q HN 0.557 nan 8.270 nan 0.000 0.420 16 E N -0.406 119.817 120.200 0.038 0.000 2.049 16 E HA -0.226 4.123 4.350 -0.000 0.000 0.198 16 E C 1.727 178.588 176.600 0.435 0.000 1.007 16 E CA 1.504 58.023 56.400 0.198 0.000 0.809 16 E CB -0.270 29.541 29.700 0.184 0.000 0.749 16 E HN 0.551 nan 8.360 nan 0.000 0.450 17 W N 1.404 122.764 121.300 0.101 0.000 2.342 17 W HA -0.151 4.509 4.660 -0.000 0.000 0.297 17 W C 1.738 178.338 176.519 0.134 0.000 1.213 17 W CA 0.780 58.150 57.345 0.043 0.000 1.251 17 W CB -0.806 28.555 29.460 -0.165 0.000 1.136 17 W HN 0.143 nan 8.180 nan 0.000 0.526 18 D N -1.451 119.131 120.400 0.303 0.000 2.194 18 D HA -0.088 4.552 4.640 -0.000 0.000 0.204 18 D C 2.164 178.565 176.300 0.168 0.000 0.964 18 D CA 2.253 56.370 54.000 0.196 0.000 0.846 18 D CB -0.520 40.356 40.800 0.128 0.000 0.962 18 D HN 0.256 nan 8.370 nan 0.000 0.490 19 T N -2.182 112.475 114.554 0.173 0.000 3.042 19 T HA -0.016 4.334 4.350 -0.000 0.000 0.245 19 T C 0.969 175.747 174.700 0.131 0.000 1.029 19 T CA -0.273 61.904 62.100 0.128 0.000 1.120 19 T CB -0.004 68.921 68.868 0.095 0.000 0.917 19 T HN -0.174 nan 8.240 nan 0.000 0.467 20 N N 3.291 122.099 118.700 0.181 0.000 2.468 20 N HA 0.147 4.887 4.740 -0.000 0.000 0.265 20 N C -2.027 173.506 175.510 0.039 0.000 1.199 20 N CA -1.541 51.568 53.050 0.099 0.000 0.928 20 N CB 1.575 40.120 38.487 0.098 0.000 1.059 20 N HN 0.064 nan 8.380 nan 0.000 0.467 21 P HA -0.075 nan 4.420 nan 0.000 0.225 21 P C 1.080 178.355 177.300 -0.041 0.000 1.148 21 P CA 0.734 63.842 63.100 0.014 0.000 0.779 21 P CB 0.289 32.004 31.700 0.024 0.000 0.780 22 R N -0.585 119.738 120.500 -0.295 0.000 2.120 22 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 22 R C 1.184 177.028 176.300 -0.760 0.000 1.123 22 R CA 1.526 57.172 56.100 -0.757 0.000 0.975 22 R CB -1.248 28.242 30.300 -1.350 0.000 0.866 22 R HN 0.286 nan 8.270 nan 0.000 0.446 23 W N 0.244 121.501 121.300 -0.072 0.000 3.316 23 W HA 0.300 4.960 4.660 -0.000 0.000 0.327 23 W C 1.549 178.042 176.519 -0.042 0.000 1.232 23 W CA -0.791 56.497 57.345 -0.095 0.000 1.805 23 W CB 0.194 29.610 29.460 -0.074 0.000 1.090 23 W HN 0.088 nan 8.180 nan 0.000 0.654 24 K N 1.251 121.742 120.400 0.151 0.000 2.032 24 K HA -0.243 4.076 4.320 -0.000 0.000 0.218 24 K C 0.614 177.280 176.600 0.110 0.000 1.054 24 K CA 2.203 58.566 56.287 0.127 0.000 0.941 24 K CB -0.172 32.398 32.500 0.118 0.000 0.720 24 K HN 0.052 nan 8.250 nan 0.000 0.449 25 D N 0.461 120.931 120.400 0.117 0.000 2.424 25 D HA 0.077 4.716 4.640 -0.000 0.000 0.220 25 D C -0.712 175.601 176.300 0.022 0.000 1.150 25 D CA 0.009 54.058 54.000 0.082 0.000 0.831 25 D CB 0.787 41.657 40.800 0.117 0.000 0.981 25 D HN -0.052 nan 8.370 nan 0.000 0.500 26 V N 1.443 121.374 119.914 0.029 0.000 2.364 26 V HA 0.166 4.286 4.120 -0.000 0.000 0.272 26 V C 0.655 176.625 176.094 -0.207 0.000 1.036 26 V CA -0.182 62.085 62.300 -0.054 0.000 0.880 26 V CB 1.463 33.332 31.823 0.077 0.000 0.991 26 V HN -0.056 nan 8.190 nan 0.000 0.460 27 T N 6.719 121.082 114.554 -0.318 0.000 2.771 27 T HA 0.459 4.809 4.350 -0.000 0.000 0.291 27 T C 0.051 174.518 174.700 -0.389 0.000 0.954 27 T CA -0.389 61.478 62.100 -0.389 0.000 1.045 27 T CB 0.393 68.930 68.868 -0.552 0.000 0.917 27 T HN 0.548 nan 8.240 nan 0.000 0.484 28 R N 1.986 122.209 120.500 -0.462 0.000 2.360 28 R HA 0.296 4.636 4.340 -0.000 0.000 0.318 28 R C 1.135 177.123 176.300 -0.520 0.000 0.950 28 R CA -0.429 55.249 56.100 -0.704 0.000 0.837 28 R CB 0.996 30.583 30.300 -1.189 0.000 1.165 28 R HN 0.729 nan 8.270 nan 0.000 0.458 29 T N -0.861 113.490 114.554 -0.338 0.000 3.194 29 T HA 0.033 4.383 4.350 -0.000 0.000 0.251 29 T C 0.314 174.980 174.700 -0.057 0.000 1.132 29 T CA 0.311 62.346 62.100 -0.107 0.000 1.028 29 T CB -0.396 68.508 68.868 0.061 0.000 0.976 29 T HN 0.506 nan 8.240 nan 0.000 0.535 30 Y N 0.098 120.404 120.300 0.010 0.000 2.630 30 Y HA 0.811 5.360 4.550 -0.000 0.000 0.337 30 Y C 0.075 176.036 175.900 0.102 0.000 1.051 30 Y CA -2.027 56.097 58.100 0.041 0.000 1.121 30 Y CB 0.854 39.334 38.460 0.034 0.000 1.299 30 Y HN 0.074 nan 8.280 nan 0.000 0.498 31 S N 0.017 115.932 115.700 0.358 0.000 2.713 31 S HA 0.676 5.146 4.470 -0.000 0.000 0.283 31 S C 0.959 175.804 174.600 0.408 0.000 1.161 31 S CA -0.339 58.057 58.200 0.326 0.000 0.999 31 S CB 1.358 64.661 63.200 0.172 0.000 1.039 31 S HN 1.225 nan 8.310 nan 0.000 0.548 32 A N 0.632 123.582 122.820 0.216 0.000 1.972 32 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 32 A C 1.886 179.446 177.584 -0.039 0.000 1.169 32 A CA 1.624 53.582 52.037 -0.131 0.000 0.635 32 A CB -1.139 17.583 19.000 -0.463 0.000 0.810 32 A HN 0.867 nan 8.150 nan 0.000 0.446 33 E N 0.742 120.947 120.200 0.008 0.000 2.110 33 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 33 E C 1.481 178.097 176.600 0.026 0.000 0.988 33 E CA 1.288 57.690 56.400 0.003 0.000 0.804 33 E CB -0.268 29.439 29.700 0.012 0.000 0.745 33 E HN 0.557 nan 8.360 nan 0.000 0.458 34 D N -0.193 120.252 120.400 0.076 0.000 2.144 34 D HA -0.117 4.522 4.640 -0.000 0.000 0.199 34 D C 1.947 178.257 176.300 0.016 0.000 0.984 34 D CA 0.870 54.903 54.000 0.054 0.000 0.834 34 D CB -0.119 40.742 40.800 0.101 0.000 0.955 34 D HN 0.060 nan 8.370 nan 0.000 0.465 35 V N 0.772 120.720 119.914 0.058 0.000 2.307 35 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 35 V C 2.721 178.819 176.094 0.006 0.000 1.045 35 V CA 0.967 63.288 62.300 0.035 0.000 1.024 35 V CB -0.495 31.396 31.823 0.114 0.000 0.651 35 V HN 0.041 nan 8.190 nan 0.000 0.449 36 V N 0.511 120.419 119.914 -0.010 0.000 2.332 36 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 36 V C 2.708 178.793 176.094 -0.014 0.000 1.055 36 V CA 2.020 64.308 62.300 -0.021 0.000 1.038 36 V CB -1.154 30.646 31.823 -0.038 0.000 0.651 36 V HN 0.571 nan 8.190 nan 0.000 0.450 37 A N -0.664 122.148 122.820 -0.014 0.000 2.076 37 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 37 A C 2.051 179.622 177.584 -0.021 0.000 1.160 37 A CA 1.548 53.574 52.037 -0.017 0.000 0.653 37 A CB -0.418 18.572 19.000 -0.017 0.000 0.801 37 A HN 0.566 nan 8.150 nan 0.000 0.455 38 L N -1.401 119.810 121.223 -0.020 0.000 2.607 38 L HA 0.051 4.391 4.340 -0.000 0.000 0.228 38 L C 1.874 178.749 176.870 0.008 0.000 1.123 38 L CA 0.162 54.989 54.840 -0.020 0.000 0.890 38 L CB -0.033 42.004 42.059 -0.036 0.000 1.103 38 L HN 0.405 nan 8.230 nan 0.000 0.468 39 Q N 0.282 120.089 119.800 0.011 0.000 2.403 39 Q HA 0.194 4.534 4.340 -0.000 0.000 0.203 39 Q C 1.316 177.325 176.000 0.015 0.000 0.932 39 Q CA 0.383 56.199 55.803 0.023 0.000 0.945 39 Q CB 0.478 29.228 28.738 0.019 0.000 1.045 39 Q HN 0.467 nan 8.270 nan 0.000 0.511 40 G N 1.530 110.333 108.800 0.005 0.000 2.564 40 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.273 40 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.273 40 G C 0.556 175.455 174.900 -0.000 0.000 1.242 40 G CA 0.341 45.442 45.100 0.002 0.000 0.951 40 G HN 0.469 nan 8.290 nan 0.000 0.564 41 S N -1.605 114.095 115.700 -0.000 0.000 2.539 41 S HA 0.571 5.041 4.470 -0.000 0.000 0.221 41 S C 0.276 174.874 174.600 -0.003 0.000 0.987 41 S CA 0.797 58.995 58.200 -0.003 0.000 0.929 41 S CB 0.772 63.969 63.200 -0.004 0.000 0.832 41 S HN 1.416 nan 8.310 nan 0.000 0.492 42 V N 1.586 121.500 119.914 -0.000 0.000 2.686 42 V HA 0.536 4.656 4.120 -0.000 0.000 0.306 42 V C -0.942 175.152 176.094 -0.001 0.000 1.065 42 V CA -0.731 61.567 62.300 -0.003 0.000 0.894 42 V CB 2.000 33.821 31.823 -0.004 0.000 1.004 42 V HN 0.168 nan 8.190 nan 0.000 0.424 43 V N 3.729 123.637 119.914 -0.009 0.000 2.409 43 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 43 V C 0.099 176.161 176.094 -0.054 0.000 1.020 43 V CA -0.644 61.650 62.300 -0.010 0.000 0.848 43 V CB 1.710 33.533 31.823 0.000 0.000 0.990 43 V HN 0.919 nan 8.190 nan 0.000 0.430 44 E N 2.678 122.821 120.200 -0.095 0.000 2.338 44 E HA 0.212 4.562 4.350 -0.000 0.000 0.272 44 E C -0.307 176.045 176.600 -0.413 0.000 1.029 44 E CA -0.311 55.955 56.400 -0.223 0.000 0.872 44 E CB 1.209 30.763 29.700 -0.243 0.000 1.015 44 E HN 0.647 nan 8.360 nan 0.000 0.417 45 E N 2.613 122.626 120.200 -0.311 0.000 2.289 45 E HA 0.011 4.361 4.350 -0.000 0.000 0.278 45 E C -1.014 175.366 176.600 -0.367 0.000 1.032 45 E CA -0.111 56.141 56.400 -0.247 0.000 0.854 45 E CB 0.455 30.095 29.700 -0.100 0.000 1.046 45 E HN 0.381 nan 8.360 nan 0.000 0.409 46 H N 4.814 123.903 119.070 0.032 0.000 2.439 46 H HA 0.173 4.729 4.556 -0.000 0.000 0.239 46 H C 0.421 175.771 175.328 0.036 0.000 1.432 46 H CA -0.169 55.898 56.048 0.032 0.000 1.373 46 H CB 0.392 30.173 29.762 0.033 0.000 1.463 46 H HN 0.542 nan 8.280 nan 0.000 0.530 47 T N 1.722 116.336 114.554 0.099 0.000 2.597 47 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 47 T C 2.357 177.108 174.700 0.086 0.000 1.053 47 T CA 1.171 63.317 62.100 0.076 0.000 1.165 47 T CB 0.041 68.940 68.868 0.052 0.000 0.863 47 T HN 0.399 nan 8.240 nan 0.000 0.427 48 L N 0.601 121.876 121.223 0.087 0.000 2.131 48 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 48 L C 3.068 179.984 176.870 0.077 0.000 1.092 48 L CA 1.121 56.007 54.840 0.076 0.000 0.759 48 L CB -0.771 41.327 42.059 0.065 0.000 0.903 48 L HN 0.280 nan 8.230 nan 0.000 0.435 49 A N 0.126 123.001 122.820 0.092 0.000 1.898 49 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 49 A C 2.477 180.114 177.584 0.087 0.000 1.181 49 A CA 1.455 53.538 52.037 0.076 0.000 0.620 49 A CB -0.469 18.568 19.000 0.062 0.000 0.819 49 A HN 0.318 nan 8.150 nan 0.000 0.442 50 R N -0.568 119.996 120.500 0.105 0.000 2.062 50 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 50 R C 2.480 178.829 176.300 0.081 0.000 1.136 50 R CA 1.547 57.705 56.100 0.097 0.000 0.948 50 R CB -0.334 30.026 30.300 0.099 0.000 0.845 50 R HN 0.511 nan 8.270 nan 0.000 0.430 51 R N -0.308 120.239 120.500 0.077 0.000 2.080 51 R HA -0.117 4.223 4.340 -0.000 0.000 0.236 51 R C 2.248 178.593 176.300 0.075 0.000 1.137 51 R CA 1.950 58.093 56.100 0.071 0.000 0.943 51 R CB -0.751 29.589 30.300 0.067 0.000 0.846 51 R HN 0.427 nan 8.270 nan 0.000 0.431 52 G N -0.178 108.666 108.800 0.074 0.000 2.446 52 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.217 52 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.217 52 G C 1.509 176.458 174.900 0.081 0.000 1.168 52 G CA 0.911 46.055 45.100 0.073 0.000 0.771 52 G HN 0.516 nan 8.290 nan 0.000 0.551 53 A N 0.678 123.546 122.820 0.080 0.000 1.877 53 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 53 A C 2.164 179.818 177.584 0.117 0.000 1.186 53 A CA 1.969 54.058 52.037 0.087 0.000 0.620 53 A CB -0.444 18.596 19.000 0.067 0.000 0.822 53 A HN 0.455 nan 8.150 nan 0.000 0.443 54 E N -0.457 119.802 120.200 0.099 0.000 2.038 54 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 54 E C 2.049 178.744 176.600 0.159 0.000 1.000 54 E CA 1.449 57.921 56.400 0.120 0.000 0.803 54 E CB -0.301 29.450 29.700 0.085 0.000 0.750 54 E HN 0.373 nan 8.360 nan 0.000 0.448 55 V N 1.416 121.401 119.914 0.117 0.000 2.287 55 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 55 V C 2.355 178.518 176.094 0.116 0.000 1.053 55 V CA 1.623 63.984 62.300 0.102 0.000 1.027 55 V CB -0.484 31.385 31.823 0.077 0.000 0.646 55 V HN 0.258 nan 8.190 nan 0.000 0.447 56 L N -0.287 121.011 121.223 0.126 0.000 2.012 56 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 56 L C 2.188 179.152 176.870 0.157 0.000 1.073 56 L CA 2.225 57.137 54.840 0.121 0.000 0.748 56 L CB -0.871 41.249 42.059 0.101 0.000 0.891 56 L HN 0.540 nan 8.230 nan 0.000 0.431 57 W N 0.610 121.916 121.300 0.010 0.000 2.335 57 W HA -0.239 4.421 4.660 -0.000 0.000 0.311 57 W C 2.235 178.816 176.519 0.105 0.000 1.213 57 W CA 1.994 59.357 57.345 0.030 0.000 1.274 57 W CB -0.005 29.468 29.460 0.022 0.000 1.148 57 W HN 0.332 nan 8.180 nan 0.000 0.498 58 E N -0.065 120.240 120.200 0.176 0.000 2.051 58 E HA -0.291 4.059 4.350 -0.000 0.000 0.192 58 E C 2.184 178.792 176.600 0.013 0.000 0.991 58 E CA 1.674 58.127 56.400 0.089 0.000 0.799 58 E CB -0.480 29.279 29.700 0.099 0.000 0.748 58 E HN 0.466 nan 8.360 nan 0.000 0.449 59 Q N 0.280 120.086 119.800 0.010 0.000 2.170 59 Q HA -0.118 4.222 4.340 -0.000 0.000 0.203 59 Q C 2.309 178.270 176.000 -0.064 0.000 0.976 59 Q CA 0.805 56.601 55.803 -0.013 0.000 0.858 59 Q CB -0.088 28.660 28.738 0.016 0.000 0.907 59 Q HN 0.325 nan 8.270 nan 0.000 0.433 60 L N 0.002 121.133 121.223 -0.152 0.000 2.353 60 L HA -0.188 4.152 4.340 -0.000 0.000 0.220 60 L C 2.045 178.650 176.870 -0.442 0.000 1.133 60 L CA 0.786 55.454 54.840 -0.287 0.000 0.798 60 L CB -0.301 41.488 42.059 -0.450 0.000 0.922 60 L HN 0.364 nan 8.230 nan 0.000 0.445 61 H N -1.326 117.602 119.070 -0.235 0.000 2.460 61 H HA 0.036 4.592 4.556 -0.000 0.000 0.297 61 H C 1.326 176.588 175.328 -0.110 0.000 1.023 61 H CA 0.671 56.594 56.048 -0.208 0.000 1.321 61 H CB 0.358 29.952 29.762 -0.279 0.000 1.455 61 H HN 0.286 nan 8.280 nan 0.000 0.539 62 D N 0.805 121.220 120.400 0.025 0.000 2.323 62 D HA 0.042 4.682 4.640 -0.000 0.000 0.209 62 D C 0.792 177.081 176.300 -0.018 0.000 0.973 62 D CA 0.340 54.342 54.000 0.004 0.000 0.874 62 D CB 0.742 41.542 40.800 -0.001 0.000 0.930 62 D HN 0.203 nan 8.370 nan 0.000 0.521 63 L N 0.648 121.852 121.223 -0.032 0.000 2.352 63 L HA 0.242 4.582 4.340 -0.000 0.000 0.269 63 L C 1.699 178.560 176.870 -0.015 0.000 1.034 63 L CA -0.562 54.242 54.840 -0.059 0.000 0.806 63 L CB 1.733 43.731 42.059 -0.102 0.000 1.244 63 L HN -0.233 nan 8.230 nan 0.000 0.447 64 E N 1.115 121.299 120.200 -0.028 0.000 2.209 64 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 64 E C -0.911 175.897 176.600 0.347 0.000 0.993 64 E CA 1.274 57.755 56.400 0.135 0.000 0.819 64 E CB 0.322 30.116 29.700 0.157 0.000 0.745 64 E HN 0.538 nan 8.360 nan 0.000 0.477 65 W N -2.908 118.389 121.300 -0.006 0.000 3.235 65 W HA 0.338 4.997 4.660 -0.000 0.000 0.318 65 W C -2.403 174.130 176.519 0.024 0.000 1.124 65 W CA -0.977 56.374 57.345 0.010 0.000 1.110 65 W CB 0.485 29.950 29.460 0.008 0.000 1.415 65 W HN -0.379 nan 8.180 nan 0.000 0.563 66 V N 4.365 124.437 119.914 0.263 0.000 2.384 66 V HA 0.455 4.575 4.120 -0.000 0.000 0.287 66 V C -0.410 175.800 176.094 0.194 0.000 1.020 66 V CA -0.573 61.829 62.300 0.170 0.000 0.850 66 V CB 0.843 32.859 31.823 0.321 0.000 0.987 66 V HN 0.570 nan 8.190 nan 0.000 0.436 67 N N 3.928 122.675 118.700 0.078 0.000 2.362 67 N HA 0.922 5.662 4.740 -0.000 0.000 0.299 67 N C -0.697 174.816 175.510 0.005 0.000 1.170 67 N CA -0.592 52.481 53.050 0.038 0.000 0.825 67 N CB 2.464 41.072 38.487 0.202 0.000 1.299 67 N HN 0.771 nan 8.380 nan 0.000 0.502 68 A N -0.168 122.640 122.820 -0.020 0.000 2.581 68 A HA 0.738 5.058 4.320 -0.000 0.000 0.290 68 A C -1.757 175.902 177.584 0.125 0.000 1.119 68 A CA -0.796 51.300 52.037 0.098 0.000 0.670 68 A CB 0.903 20.039 19.000 0.226 0.000 1.280 68 A HN 0.564 nan 8.150 nan 0.000 0.425 69 L N 0.467 121.799 121.223 0.181 0.000 2.370 69 L HA 0.673 5.013 4.340 -0.000 0.000 0.266 69 L C 0.841 177.891 176.870 0.299 0.000 1.002 69 L CA -1.016 53.938 54.840 0.190 0.000 0.818 69 L CB 2.111 44.245 42.059 0.126 0.000 1.325 69 L HN 0.963 nan 8.230 nan 0.000 0.418 70 G N 1.035 110.050 108.800 0.358 0.000 2.340 70 G HA2 0.464 4.424 3.960 -0.000 0.000 0.245 70 G HA3 0.464 4.424 3.960 -0.000 0.000 0.245 70 G C -0.441 174.601 174.900 0.236 0.000 1.294 70 G CA 0.011 45.352 45.100 0.401 0.000 0.896 70 G HN 0.724 nan 8.290 nan 0.000 0.522 71 A N 2.241 125.161 122.820 0.167 0.000 2.343 71 A HA 0.607 4.927 4.320 -0.000 0.000 0.316 71 A C 0.540 178.178 177.584 0.090 0.000 1.104 71 A CA -0.719 51.391 52.037 0.123 0.000 0.768 71 A CB 1.262 20.325 19.000 0.105 0.000 1.213 71 A HN 1.367 nan 8.150 nan 0.000 0.456 72 L N 0.924 122.205 121.223 0.097 0.000 2.817 72 L HA 0.439 4.779 4.340 -0.000 0.000 0.248 72 L C 0.540 177.438 176.870 0.048 0.000 1.133 72 L CA 0.476 55.361 54.840 0.075 0.000 0.935 72 L CB 0.129 42.256 42.059 0.114 0.000 1.266 72 L HN 0.635 nan 8.230 nan 0.000 0.535 73 T N -4.647 109.938 114.554 0.052 0.000 2.896 73 T HA 0.595 4.945 4.350 -0.000 0.000 0.297 73 T C 0.944 175.668 174.700 0.040 0.000 1.108 73 T CA -0.120 62.002 62.100 0.036 0.000 1.004 73 T CB 1.477 70.367 68.868 0.036 0.000 1.159 73 T HN 0.017 nan 8.240 nan 0.000 0.499 74 G N 1.513 110.330 108.800 0.028 0.000 2.459 74 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 74 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 74 G C 1.263 176.191 174.900 0.046 0.000 1.183 74 G CA 0.757 45.876 45.100 0.032 0.000 0.776 74 G HN 0.721 nan 8.290 nan 0.000 0.552 75 N N 0.130 118.854 118.700 0.041 0.000 2.149 75 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 75 N C 2.170 177.729 175.510 0.082 0.000 1.019 75 N CA 0.912 53.994 53.050 0.053 0.000 0.857 75 N CB -0.340 38.174 38.487 0.044 0.000 0.997 75 N HN 0.317 nan 8.380 nan 0.000 0.426 76 M N 0.096 119.745 119.600 0.081 0.000 2.080 76 M HA -0.150 4.330 4.480 -0.000 0.000 0.260 76 M C 2.018 178.385 176.300 0.111 0.000 1.068 76 M CA 1.651 57.009 55.300 0.097 0.000 1.109 76 M CB -0.170 32.487 32.600 0.094 0.000 1.342 76 M HN 0.227 nan 8.290 nan 0.000 0.405 77 A N -0.657 122.226 122.820 0.105 0.000 1.933 77 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 77 A C 2.105 179.780 177.584 0.153 0.000 1.175 77 A CA 1.548 53.656 52.037 0.119 0.000 0.628 77 A CB -0.975 18.087 19.000 0.103 0.000 0.814 77 A HN 0.341 nan 8.150 nan 0.000 0.444 78 V N 0.102 120.111 119.914 0.158 0.000 2.287 78 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 78 V C 2.734 178.983 176.094 0.259 0.000 1.053 78 V CA 2.117 64.558 62.300 0.235 0.000 1.027 78 V CB -0.716 31.191 31.823 0.140 0.000 0.646 78 V HN 0.549 nan 8.190 nan 0.000 0.447 79 Q N -0.402 119.509 119.800 0.186 0.000 2.170 79 Q HA -0.214 4.126 4.340 -0.000 0.000 0.203 79 Q C 2.228 178.317 176.000 0.147 0.000 0.976 79 Q CA 1.504 57.417 55.803 0.183 0.000 0.858 79 Q CB -0.385 28.463 28.738 0.184 0.000 0.907 79 Q HN 0.712 nan 8.270 nan 0.000 0.433 80 Q N -0.347 119.531 119.800 0.129 0.000 2.084 80 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 80 Q C 2.176 178.212 176.000 0.060 0.000 0.978 80 Q CA 1.332 57.193 55.803 0.096 0.000 0.844 80 Q CB 0.124 28.925 28.738 0.105 0.000 0.898 80 Q HN 0.165 nan 8.270 nan 0.000 0.426 81 V N 0.521 120.475 119.914 0.068 0.000 2.488 81 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 81 V C 2.203 178.194 176.094 -0.173 0.000 1.046 81 V CA 1.658 63.928 62.300 -0.049 0.000 1.053 81 V CB -0.414 31.398 31.823 -0.018 0.000 0.679 81 V HN 0.229 nan 8.190 nan 0.000 0.458 82 R N 1.756 122.235 120.500 -0.035 0.000 2.105 82 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 82 R C 1.997 178.286 176.300 -0.018 0.000 1.135 82 R CA 1.989 58.077 56.100 -0.020 0.000 0.967 82 R CB -0.872 29.550 30.300 0.204 0.000 0.861 82 R HN 0.419 nan 8.270 nan 0.000 0.442 83 A N -1.447 121.386 122.820 0.023 0.000 2.168 83 A HA 0.227 4.547 4.320 -0.000 0.000 0.215 83 A C 1.623 179.192 177.584 -0.025 0.000 1.152 83 A CA 1.130 53.179 52.037 0.021 0.000 0.716 83 A CB -0.445 18.581 19.000 0.043 0.000 0.794 83 A HN 0.661 nan 8.150 nan 0.000 0.465 84 G N -2.012 106.748 108.800 -0.066 0.000 2.255 84 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.196 84 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.196 84 G C 0.156 175.008 174.900 -0.081 0.000 0.998 84 G CA -0.084 44.963 45.100 -0.088 0.000 0.656 84 G HN 0.344 nan 8.290 nan 0.000 0.490 85 L N 0.385 121.579 121.223 -0.048 0.000 2.483 85 L HA 0.338 4.678 4.340 -0.000 0.000 0.275 85 L C 1.382 178.234 176.870 -0.030 0.000 1.220 85 L CA 0.376 55.201 54.840 -0.025 0.000 0.833 85 L CB 0.538 42.610 42.059 0.021 0.000 1.102 85 L HN 0.077 nan 8.230 nan 0.000 0.490 86 K N 1.470 121.864 120.400 -0.010 0.000 2.438 86 K HA 0.451 4.770 4.320 -0.000 0.000 0.205 86 K C -0.406 176.234 176.600 0.066 0.000 1.033 86 K CA -0.122 56.166 56.287 0.001 0.000 1.089 86 K CB 1.094 33.580 32.500 -0.025 0.000 0.857 86 K HN 0.684 nan 8.250 nan 0.000 0.522 87 A N 1.021 123.909 122.820 0.114 0.000 2.606 87 A HA 0.676 4.996 4.320 -0.000 0.000 0.293 87 A C -1.484 176.222 177.584 0.204 0.000 1.082 87 A CA -0.706 51.446 52.037 0.191 0.000 0.685 87 A CB 1.221 20.424 19.000 0.337 0.000 1.284 87 A HN 0.130 nan 8.150 nan 0.000 0.408 88 I N 1.117 121.815 120.570 0.213 0.000 2.465 88 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 88 I C -1.291 174.979 176.117 0.256 0.000 1.014 88 I CA -0.605 60.816 61.300 0.202 0.000 1.093 88 I CB 1.952 40.030 38.000 0.129 0.000 1.267 88 I HN 0.736 nan 8.210 nan 0.000 0.431 89 Y N 7.311 127.715 120.300 0.173 0.000 2.328 89 Y HA 0.523 5.073 4.550 -0.000 0.000 0.337 89 Y C -1.090 174.886 175.900 0.127 0.000 1.008 89 Y CA -0.957 57.239 58.100 0.160 0.000 1.129 89 Y CB 1.378 39.938 38.460 0.167 0.000 1.185 89 Y HN 0.406 nan 8.280 nan 0.000 0.476 90 L N 7.213 127.988 121.223 -0.746 0.000 2.313 90 L HA 0.399 4.739 4.340 -0.000 0.000 0.273 90 L C -0.334 176.144 176.870 -0.653 0.000 1.028 90 L CA -0.274 54.270 54.840 -0.493 0.000 0.871 90 L CB 0.175 42.078 42.059 -0.259 0.000 1.242 90 L HN 0.676 nan 8.230 nan 0.000 0.434 91 S N 2.669 118.149 115.700 -0.366 0.000 2.531 91 S HA 0.379 4.849 4.470 -0.000 0.000 0.279 91 S C 1.438 176.133 174.600 0.158 0.000 1.305 91 S CA 0.187 58.436 58.200 0.080 0.000 1.058 91 S CB 1.028 64.485 63.200 0.429 0.000 0.899 91 S HN 0.864 nan 8.310 nan 0.000 0.493 92 G N 3.694 112.644 108.800 0.250 0.000 2.464 92 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.217 92 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.217 92 G C 1.006 176.111 174.900 0.342 0.000 1.138 92 G CA 0.177 45.445 45.100 0.280 0.000 0.793 92 G HN 0.888 nan 8.290 nan 0.000 0.539 93 W N 1.308 122.732 121.300 0.206 0.000 2.335 93 W HA -0.140 4.520 4.660 -0.000 0.000 0.311 93 W C 2.843 179.419 176.519 0.095 0.000 1.213 93 W CA 1.777 59.212 57.345 0.150 0.000 1.274 93 W CB 0.095 29.630 29.460 0.125 0.000 1.148 93 W HN 0.245 nan 8.180 nan 0.000 0.498 94 Q N -0.569 119.586 119.800 0.592 0.000 2.119 94 Q HA -0.194 4.146 4.340 -0.000 0.000 0.201 94 Q C 2.079 178.187 176.000 0.179 0.000 0.972 94 Q CA 1.773 57.853 55.803 0.462 0.000 0.847 94 Q CB -0.552 28.418 28.738 0.387 0.000 0.903 94 Q HN 0.233 nan 8.270 nan 0.000 0.433 95 V N 0.965 120.919 119.914 0.065 0.000 2.358 95 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 95 V C 2.254 178.242 176.094 -0.177 0.000 1.047 95 V CA 1.831 64.051 62.300 -0.134 0.000 1.035 95 V CB -0.824 30.803 31.823 -0.327 0.000 0.658 95 V HN 0.387 nan 8.190 nan 0.000 0.452 96 A N 0.300 123.090 122.820 -0.050 0.000 1.898 96 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 96 A C 2.373 179.952 177.584 -0.009 0.000 1.181 96 A CA 1.901 54.027 52.037 0.149 0.000 0.620 96 A CB -1.056 18.069 19.000 0.208 0.000 0.819 96 A HN 0.529 nan 8.150 nan 0.000 0.442 97 G N -1.744 106.954 108.800 -0.170 0.000 2.430 97 G HA2 0.036 3.995 3.960 -0.000 0.000 0.216 97 G HA3 0.036 3.995 3.960 -0.000 0.000 0.216 97 G C 0.810 175.735 174.900 0.041 0.000 1.146 97 G CA 1.386 46.396 45.100 -0.150 0.000 0.793 97 G HN 0.480 nan 8.290 nan 0.000 0.537 98 D N -1.856 118.588 120.400 0.073 0.000 2.640 98 D HA 0.367 5.007 4.640 -0.000 0.000 0.282 98 D C 0.564 176.879 176.300 0.024 0.000 1.558 98 D CA 0.363 54.408 54.000 0.075 0.000 0.820 98 D CB 0.394 41.292 40.800 0.163 0.000 1.243 98 D HN 0.170 nan 8.370 nan 0.000 0.456 99 A N 1.191 123.999 122.820 -0.020 0.000 3.214 99 A HA 0.236 4.556 4.320 -0.000 0.000 0.203 99 A C -0.413 177.097 177.584 -0.123 0.000 0.960 99 A CA -0.755 51.250 52.037 -0.054 0.000 1.113 99 A CB -0.334 18.649 19.000 -0.027 0.000 1.280 99 A HN 0.197 nan 8.150 nan 0.000 0.573 100 N N -0.222 118.402 118.700 -0.126 0.000 2.402 100 N HA 0.465 5.205 4.740 -0.000 0.000 0.294 100 N C 0.408 175.879 175.510 -0.064 0.000 1.203 100 N CA -0.773 52.180 53.050 -0.162 0.000 0.838 100 N CB 1.299 39.678 38.487 -0.179 0.000 1.306 100 N HN 0.061 nan 8.380 nan 0.000 0.510 101 L N 0.441 121.643 121.223 -0.036 0.000 2.549 101 L HA -0.124 4.216 4.340 -0.000 0.000 0.229 101 L C 2.307 179.188 176.870 0.018 0.000 1.158 101 L CA 0.862 55.696 54.840 -0.010 0.000 0.842 101 L CB -0.441 41.615 42.059 -0.005 0.000 0.952 101 L HN 0.701 nan 8.230 nan 0.000 0.452 102 S N -0.827 114.918 115.700 0.075 0.000 2.496 102 S HA 0.068 4.538 4.470 -0.000 0.000 0.224 102 S C 1.723 176.265 174.600 -0.097 0.000 0.996 102 S CA 0.508 58.765 58.200 0.094 0.000 0.927 102 S CB 0.229 63.623 63.200 0.324 0.000 0.774 102 S HN 0.514 nan 8.310 nan 0.000 0.524 103 G N 0.344 109.064 108.800 -0.134 0.000 2.179 103 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 103 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 103 G C -0.023 174.660 174.900 -0.361 0.000 0.977 103 G CA 0.551 45.509 45.100 -0.238 0.000 0.641 103 G HN 0.734 nan 8.290 nan 0.000 0.533 104 H N -0.216 118.701 119.070 -0.256 0.000 2.544 104 H HA 0.634 5.190 4.556 -0.000 0.000 0.342 104 H C 0.065 175.069 175.328 -0.539 0.000 1.185 104 H CA 0.066 55.844 56.048 -0.451 0.000 1.264 104 H CB 1.305 30.627 29.762 -0.734 0.000 1.607 104 H HN 0.099 nan 8.280 nan 0.000 0.550 105 T N 2.425 116.814 114.554 -0.275 0.000 2.744 105 T HA 0.265 4.615 4.350 -0.000 0.000 0.291 105 T C -1.103 173.460 174.700 -0.229 0.000 0.957 105 T CA -0.314 61.673 62.100 -0.188 0.000 1.002 105 T CB -0.142 68.696 68.868 -0.051 0.000 0.919 105 T HN 0.259 nan 8.240 nan 0.000 0.468 106 Y N 3.278 123.561 120.300 -0.029 0.000 2.536 106 Y HA 0.497 5.047 4.550 -0.000 0.000 0.347 106 Y C -2.075 173.697 175.900 -0.214 0.000 1.000 106 Y CA -2.688 55.370 58.100 -0.069 0.000 1.051 106 Y CB 1.344 39.806 38.460 0.003 0.000 1.259 106 Y HN 0.415 nan 8.280 nan 0.000 0.468 107 P HA 0.050 nan 4.420 nan 0.000 0.277 107 P C -0.598 176.545 177.300 -0.261 0.000 1.271 107 P CA -0.303 62.677 63.100 -0.201 0.000 0.795 107 P CB 1.005 32.661 31.700 -0.073 0.000 1.101 108 D N 0.189 120.379 120.400 -0.349 0.000 2.551 108 D HA 0.044 4.684 4.640 -0.000 0.000 0.223 108 D C 0.060 176.290 176.300 -0.116 0.000 1.144 108 D CA 0.427 54.285 54.000 -0.236 0.000 1.025 108 D CB -0.582 40.133 40.800 -0.142 0.000 1.085 108 D HN 0.191 nan 8.370 nan 0.000 0.506 109 Q N 0.517 120.225 119.800 -0.154 0.000 2.063 109 Q HA 0.177 4.516 4.340 -0.000 0.000 0.245 109 Q C -0.209 175.639 176.000 -0.254 0.000 0.828 109 Q CA -0.372 55.327 55.803 -0.174 0.000 1.089 109 Q CB 0.649 29.301 28.738 -0.143 0.000 1.232 109 Q HN 0.159 nan 8.270 nan 0.000 0.445 110 S N 0.594 116.089 115.700 -0.341 0.000 3.682 110 S HA -0.162 4.307 4.470 -0.000 0.000 0.354 110 S C 0.688 175.077 174.600 -0.352 0.000 1.034 110 S CA 0.359 58.271 58.200 -0.480 0.000 1.084 110 S CB -1.271 61.596 63.200 -0.556 0.000 0.903 110 S HN 0.518 nan 8.310 nan 0.000 0.470 111 L N -0.590 120.378 121.223 -0.425 0.000 2.416 111 L HA 0.159 4.499 4.340 -0.000 0.000 0.216 111 L C 1.230 177.859 176.870 -0.402 0.000 1.098 111 L CA 0.374 54.901 54.840 -0.521 0.000 0.840 111 L CB -0.108 41.371 42.059 -0.966 0.000 0.981 111 L HN 0.681 nan 8.230 nan 0.000 0.462 112 Y N -0.686 119.589 120.300 -0.042 0.000 2.298 112 Y HA 0.519 5.069 4.550 -0.000 0.000 0.329 112 Y C -2.426 173.498 175.900 0.040 0.000 1.293 112 Y CA -4.220 53.962 58.100 0.136 0.000 1.388 112 Y CB -1.407 37.191 38.460 0.229 0.000 1.309 112 Y HN -0.204 nan 8.280 nan 0.000 0.544 113 P HA 0.109 nan 4.420 nan 0.000 0.267 113 P C 0.206 177.449 177.300 -0.094 0.000 1.205 113 P CA 0.651 63.783 63.100 0.053 0.000 0.765 113 P CB 1.030 32.768 31.700 0.063 0.000 0.828 114 A N 4.182 126.725 122.820 -0.462 0.000 2.042 114 A HA -0.228 4.092 4.320 -0.000 0.000 0.222 114 A C 1.490 178.843 177.584 -0.384 0.000 1.167 114 A CA 1.867 53.379 52.037 -0.875 0.000 0.649 114 A CB -0.987 17.602 19.000 -0.684 0.000 0.809 114 A HN 0.709 nan 8.150 nan 0.000 0.457 115 N N -0.744 117.852 118.700 -0.174 0.000 2.276 115 N HA 0.090 4.830 4.740 -0.000 0.000 0.212 115 N C 0.864 176.335 175.510 -0.065 0.000 1.127 115 N CA 0.797 53.793 53.050 -0.089 0.000 0.834 115 N CB -0.262 38.191 38.487 -0.057 0.000 1.014 115 N HN 0.223 nan 8.380 nan 0.000 0.491 116 S N 0.299 115.963 115.700 -0.060 0.000 2.345 116 S HA -0.041 4.429 4.470 -0.000 0.000 0.220 116 S C 1.945 176.466 174.600 -0.132 0.000 1.031 116 S CA 0.915 59.045 58.200 -0.118 0.000 0.996 116 S CB -0.162 62.872 63.200 -0.277 0.000 0.882 116 S HN 0.194 nan 8.310 nan 0.000 0.445 117 V N 2.807 122.664 119.914 -0.094 0.000 2.343 117 V HA -0.097 4.023 4.120 -0.000 0.000 0.247 117 V C -0.803 175.252 176.094 -0.065 0.000 1.051 117 V CA 1.694 63.946 62.300 -0.080 0.000 1.036 117 V CB -1.726 30.080 31.823 -0.029 0.000 0.654 117 V HN 0.325 nan 8.190 nan 0.000 0.451 118 P HA -0.167 nan 4.420 nan 0.000 0.215 118 P C 1.853 179.131 177.300 -0.037 0.000 1.153 118 P CA 1.250 64.327 63.100 -0.039 0.000 0.853 118 P CB -0.068 31.614 31.700 -0.030 0.000 0.788 119 Q N -0.663 119.111 119.800 -0.043 0.000 2.084 119 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 119 Q C 2.139 178.116 176.000 -0.037 0.000 0.978 119 Q CA 1.271 57.052 55.803 -0.037 0.000 0.844 119 Q CB -1.127 27.585 28.738 -0.043 0.000 0.898 119 Q HN 0.175 nan 8.270 nan 0.000 0.426 120 V N 0.181 120.064 119.914 -0.052 0.000 2.548 120 V HA -0.161 3.959 4.120 -0.000 0.000 0.249 120 V C 2.437 178.512 176.094 -0.032 0.000 1.055 120 V CA 0.941 63.215 62.300 -0.045 0.000 1.065 120 V CB -0.418 31.368 31.823 -0.062 0.000 0.681 120 V HN 0.076 nan 8.190 nan 0.000 0.462 121 V N 0.282 120.174 119.914 -0.037 0.000 2.295 121 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 121 V C 2.636 178.725 176.094 -0.009 0.000 1.049 121 V CA 2.307 64.592 62.300 -0.026 0.000 1.024 121 V CB -0.738 31.065 31.823 -0.033 0.000 0.648 121 V HN 0.487 nan 8.190 nan 0.000 0.447 122 R N 0.799 121.293 120.500 -0.010 0.000 2.091 122 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 122 R C 2.290 178.592 176.300 0.003 0.000 1.136 122 R CA 1.907 58.008 56.100 0.001 0.000 0.959 122 R CB -0.620 29.680 30.300 -0.000 0.000 0.856 122 R HN 0.417 nan 8.270 nan 0.000 0.437 123 R N 0.666 121.163 120.500 -0.004 0.000 2.073 123 R HA 0.016 4.356 4.340 -0.000 0.000 0.234 123 R C 2.119 178.423 176.300 0.007 0.000 1.134 123 R CA 2.038 58.137 56.100 -0.001 0.000 0.952 123 R CB -0.859 29.436 30.300 -0.008 0.000 0.850 123 R HN 0.424 nan 8.270 nan 0.000 0.433 124 I N 0.868 121.444 120.570 0.010 0.000 2.208 124 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 124 I C 1.702 177.839 176.117 0.033 0.000 1.097 124 I CA 1.438 62.754 61.300 0.026 0.000 1.363 124 I CB -0.457 37.560 38.000 0.028 0.000 1.051 124 I HN 0.268 nan 8.210 nan 0.000 0.413 125 N N 0.966 119.683 118.700 0.027 0.000 2.244 125 N HA -0.138 4.601 4.740 -0.000 0.000 0.183 125 N C 1.537 177.058 175.510 0.018 0.000 1.016 125 N CA 1.060 54.129 53.050 0.033 0.000 0.866 125 N CB -0.447 38.059 38.487 0.032 0.000 0.980 125 N HN 0.375 nan 8.380 nan 0.000 0.430 126 N N 1.188 119.893 118.700 0.009 0.000 2.142 126 N HA -0.058 4.682 4.740 -0.000 0.000 0.186 126 N C 1.675 177.171 175.510 -0.022 0.000 1.023 126 N CA 1.049 54.097 53.050 -0.004 0.000 0.852 126 N CB -0.396 38.092 38.487 0.003 0.000 0.998 126 N HN 0.201 nan 8.380 nan 0.000 0.424 127 A N 1.404 124.218 122.820 -0.010 0.000 1.902 127 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 127 A C 2.377 179.934 177.584 -0.046 0.000 1.181 127 A CA 0.947 52.970 52.037 -0.023 0.000 0.623 127 A CB -0.754 18.248 19.000 0.005 0.000 0.818 127 A HN 0.210 nan 8.150 nan 0.000 0.443 128 L N -1.012 120.214 121.223 0.006 0.000 2.093 128 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 128 L C 2.832 179.671 176.870 -0.051 0.000 1.085 128 L CA 1.424 56.291 54.840 0.045 0.000 0.755 128 L CB -0.582 41.558 42.059 0.135 0.000 0.904 128 L HN 0.483 nan 8.230 nan 0.000 0.435 129 Q N -0.498 119.265 119.800 -0.061 0.000 2.167 129 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 129 Q C 2.280 178.138 176.000 -0.238 0.000 0.970 129 Q CA 1.144 56.882 55.803 -0.109 0.000 0.855 129 Q CB -0.022 28.674 28.738 -0.071 0.000 0.911 129 Q HN 0.233 nan 8.270 nan 0.000 0.438 130 R N 0.889 121.241 120.500 -0.246 0.000 2.066 130 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 130 R C 1.985 178.015 176.300 -0.450 0.000 1.131 130 R CA 1.593 57.487 56.100 -0.344 0.000 0.955 130 R CB -0.689 29.486 30.300 -0.208 0.000 0.851 130 R HN 0.227 nan 8.270 nan 0.000 0.432 131 A N 0.166 122.685 122.820 -0.502 0.000 1.978 131 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 131 A C 1.921 178.810 177.584 -1.159 0.000 1.170 131 A CA 2.060 53.569 52.037 -0.879 0.000 0.636 131 A CB -0.842 17.450 19.000 -1.182 0.000 0.810 131 A HN 0.551 nan 8.150 nan 0.000 0.448 132 D N -0.969 118.919 120.400 -0.853 0.000 2.097 132 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 132 D C 2.129 178.215 176.300 -0.358 0.000 0.984 132 D CA 1.609 55.270 54.000 -0.566 0.000 0.826 132 D CB -0.163 40.541 40.800 -0.161 0.000 0.973 132 D HN 0.580 nan 8.370 nan 0.000 0.460 133 Q N -0.222 119.343 119.800 -0.392 0.000 2.050 133 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 133 Q C 2.465 178.298 176.000 -0.279 0.000 0.980 133 Q CA 1.331 56.901 55.803 -0.388 0.000 0.840 133 Q CB -0.093 28.129 28.738 -0.859 0.000 0.898 133 Q HN 0.426 nan 8.270 nan 0.000 0.424 134 I N 0.559 120.922 120.570 -0.346 0.000 2.179 134 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 134 I C 2.422 178.464 176.117 -0.126 0.000 1.088 134 I CA 0.977 62.169 61.300 -0.180 0.000 1.357 134 I CB -0.489 37.383 38.000 -0.213 0.000 1.051 134 I HN 0.195 nan 8.210 nan 0.000 0.409 135 A N 0.678 123.376 122.820 -0.204 0.000 1.940 135 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 135 A C 2.397 179.991 177.584 0.016 0.000 1.176 135 A CA 2.029 54.036 52.037 -0.049 0.000 0.631 135 A CB -0.561 18.466 19.000 0.045 0.000 0.814 135 A HN 0.371 nan 8.150 nan 0.000 0.446 136 K N 0.146 120.541 120.400 -0.008 0.000 2.026 136 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 136 K C 1.895 178.514 176.600 0.032 0.000 1.048 136 K CA 1.782 58.085 56.287 0.027 0.000 0.929 136 K CB -0.413 32.099 32.500 0.020 0.000 0.713 136 K HN 0.686 nan 8.250 nan 0.000 0.439 137 I N -1.960 118.631 120.570 0.036 0.000 2.830 137 I HA -0.086 4.084 4.170 -0.000 0.000 0.263 137 I C 0.953 177.088 176.117 0.030 0.000 1.230 137 I CA 1.214 62.538 61.300 0.040 0.000 1.480 137 I CB -0.125 37.913 38.000 0.063 0.000 1.095 137 I HN 0.089 nan 8.210 nan 0.000 0.455 138 E N 1.596 121.812 120.200 0.027 0.000 2.474 138 E HA 0.152 4.502 4.350 -0.000 0.000 0.194 138 E C 1.363 177.984 176.600 0.037 0.000 1.041 138 E CA 0.449 56.866 56.400 0.028 0.000 0.874 138 E CB 0.266 29.981 29.700 0.024 0.000 0.914 138 E HN 0.711 nan 8.360 nan 0.000 0.498 139 G N 3.195 112.020 108.800 0.041 0.000 2.198 139 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 139 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 139 G C -0.297 174.638 174.900 0.059 0.000 1.025 139 G CA 0.546 45.673 45.100 0.045 0.000 0.769 139 G HN 0.288 nan 8.290 nan 0.000 0.507 140 D N 0.584 121.031 120.400 0.078 0.000 2.380 140 D HA 0.474 5.114 4.640 -0.000 0.000 0.230 140 D C 1.626 178.009 176.300 0.139 0.000 1.154 140 D CA 0.290 54.355 54.000 0.107 0.000 0.859 140 D CB 0.459 41.337 40.800 0.129 0.000 1.045 140 D HN 0.242 nan 8.370 nan 0.000 0.495 141 T N -0.022 114.590 114.554 0.097 0.000 3.163 141 T HA 0.026 4.376 4.350 -0.000 0.000 0.252 141 T C 1.711 176.441 174.700 0.049 0.000 1.056 141 T CA 0.100 62.248 62.100 0.080 0.000 0.947 141 T CB 0.075 68.972 68.868 0.048 0.000 1.016 141 T HN 0.184 nan 8.240 nan 0.000 0.554 142 S N 0.872 116.612 115.700 0.067 0.000 2.380 142 S HA -0.065 4.405 4.470 -0.000 0.000 0.229 142 S C 0.747 175.298 174.600 -0.081 0.000 1.043 142 S CA 0.856 59.067 58.200 0.019 0.000 1.038 142 S CB -0.394 62.845 63.200 0.066 0.000 0.872 142 S HN 0.477 nan 8.310 nan 0.000 0.456 143 V N 3.484 123.307 119.914 -0.152 0.000 2.417 143 V HA 0.303 4.423 4.120 -0.000 0.000 0.291 143 V C 1.040 176.964 176.094 -0.284 0.000 1.024 143 V CA -0.415 61.626 62.300 -0.431 0.000 0.861 143 V CB 1.757 32.830 31.823 -1.250 0.000 0.985 143 V HN 0.513 nan 8.190 nan 0.000 0.436 144 E N 4.097 124.169 120.200 -0.213 0.000 2.046 144 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 144 E C 0.603 177.149 176.600 -0.091 0.000 0.982 144 E CA 1.068 57.404 56.400 -0.106 0.000 0.800 144 E CB 0.122 29.773 29.700 -0.081 0.000 0.756 144 E HN 0.671 nan 8.360 nan 0.000 0.449 145 N N -0.761 117.845 118.700 -0.155 0.000 2.573 145 N HA 0.100 4.840 4.740 -0.000 0.000 0.262 145 N C -0.633 174.810 175.510 -0.112 0.000 1.029 145 N CA -0.454 52.554 53.050 -0.070 0.000 0.882 145 N CB 0.413 38.883 38.487 -0.028 0.000 1.204 145 N HN 0.013 nan 8.380 nan 0.000 0.519 146 W N 2.550 123.856 121.300 0.009 0.000 2.467 146 W HA 0.135 4.795 4.660 -0.000 0.000 0.275 146 W C 0.967 177.494 176.519 0.013 0.000 1.239 146 W CA 0.140 57.489 57.345 0.007 0.000 1.266 146 W CB 0.331 29.788 29.460 -0.005 0.000 1.112 146 W HN 0.418 nan 8.180 nan 0.000 0.576 147 L N 1.752 123.108 121.223 0.222 0.000 2.480 147 L HA 0.288 4.628 4.340 -0.000 0.000 0.243 147 L C 0.750 177.680 176.870 0.101 0.000 1.315 147 L CA -0.868 54.060 54.840 0.147 0.000 1.231 147 L CB -1.086 41.043 42.059 0.116 0.000 1.444 147 L HN -0.178 nan 8.230 nan 0.000 0.409 148 A N 3.587 126.465 122.820 0.096 0.000 2.477 148 A HA 0.415 4.735 4.320 -0.000 0.000 0.246 148 A C -1.995 175.639 177.584 0.084 0.000 1.078 148 A CA -1.067 51.015 52.037 0.075 0.000 0.770 148 A CB -0.278 18.764 19.000 0.070 0.000 1.011 148 A HN 0.281 nan 8.150 nan 0.000 0.494 149 P HA 0.153 nan 4.420 nan 0.000 0.267 149 P C -0.783 176.563 177.300 0.078 0.000 1.200 149 P CA 0.510 63.655 63.100 0.075 0.000 0.772 149 P CB 0.478 32.222 31.700 0.073 0.000 0.855 150 I N 2.100 122.701 120.570 0.051 0.000 2.378 150 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 150 I C 0.010 176.125 176.117 -0.003 0.000 0.992 150 I CA -1.133 60.190 61.300 0.038 0.000 1.154 150 I CB 2.050 40.061 38.000 0.018 0.000 1.315 150 I HN -0.001 nan 8.210 nan 0.000 0.448 151 V N 5.956 125.869 119.914 -0.002 0.000 2.328 151 V HA 0.604 4.724 4.120 -0.000 0.000 0.278 151 V C 0.382 176.408 176.094 -0.113 0.000 1.021 151 V CA -0.379 61.888 62.300 -0.056 0.000 0.838 151 V CB 1.210 32.962 31.823 -0.118 0.000 0.999 151 V HN 0.843 nan 8.190 nan 0.000 0.447 152 A N 3.457 126.182 122.820 -0.158 0.000 2.320 152 A HA 0.645 4.965 4.320 -0.000 0.000 0.334 152 A C -0.358 176.950 177.584 -0.460 0.000 1.147 152 A CA -0.576 51.297 52.037 -0.274 0.000 0.820 152 A CB 1.013 19.892 19.000 -0.202 0.000 1.218 152 A HN 0.708 nan 8.150 nan 0.000 0.482 153 D N 1.475 121.570 120.400 -0.509 0.000 2.336 153 D HA 0.363 5.003 4.640 -0.000 0.000 0.249 153 D C 1.054 176.991 176.300 -0.606 0.000 1.213 153 D CA 0.660 54.199 54.000 -0.768 0.000 0.870 153 D CB 1.111 41.805 40.800 -0.177 0.000 1.076 153 D HN 0.509 nan 8.370 nan 0.000 0.483 154 G N 3.230 111.445 108.800 -0.974 0.000 3.088 154 G HA2 0.044 4.004 3.960 -0.000 0.000 0.217 154 G HA3 0.044 4.004 3.960 -0.000 0.000 0.217 154 G C 0.691 175.261 174.900 -0.550 0.000 1.159 154 G CA 0.056 44.539 45.100 -1.029 0.000 0.760 154 G HN 0.673 nan 8.290 nan 0.000 0.550 155 E N -0.801 119.169 120.200 -0.384 0.000 3.374 155 E HA -0.370 3.980 4.350 -0.000 0.000 0.375 155 E C 1.424 177.942 176.600 -0.137 0.000 1.535 155 E CA 1.082 57.351 56.400 -0.218 0.000 1.664 155 E CB -1.227 28.269 29.700 -0.340 0.000 1.707 155 E HN 0.448 nan 8.360 nan 0.000 0.469 156 A N 0.632 123.318 122.820 -0.223 0.000 2.460 156 A HA 0.508 4.828 4.320 -0.000 0.000 0.258 156 A C 1.373 178.969 177.584 0.021 0.000 1.300 156 A CA 1.359 53.343 52.037 -0.088 0.000 0.913 156 A CB 0.244 19.136 19.000 -0.180 0.000 1.031 156 A HN 1.112 nan 8.150 nan 0.000 0.512 157 G N -1.496 107.382 108.800 0.130 0.000 2.253 157 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.251 157 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.251 157 G C 0.489 175.591 174.900 0.337 0.000 0.998 157 G CA 0.063 45.376 45.100 0.354 0.000 0.621 157 G HN 1.025 nan 8.290 nan 0.000 0.524 158 F N -0.826 119.159 119.950 0.057 0.000 3.080 158 F HA 0.078 4.605 4.527 -0.000 0.000 0.292 158 F C 1.639 177.448 175.800 0.015 0.000 0.891 158 F CA 2.138 60.140 58.000 0.003 0.000 1.086 158 F CB -1.363 37.639 39.000 0.003 0.000 1.095 158 F HN 1.845 nan 8.300 nan 0.000 0.633 159 G N -1.228 107.641 108.800 0.115 0.000 2.295 159 G HA2 0.465 4.425 3.960 -0.000 0.000 0.155 159 G HA3 0.465 4.425 3.960 -0.000 0.000 0.155 159 G C 0.177 175.114 174.900 0.061 0.000 1.307 159 G CA -0.076 45.075 45.100 0.084 0.000 1.140 159 G HN 0.825 nan 8.290 nan 0.000 0.470 160 G N -0.903 107.928 108.800 0.051 0.000 2.531 160 G HA2 0.661 4.620 3.960 -0.000 0.000 0.281 160 G HA3 0.661 4.620 3.960 -0.000 0.000 0.281 160 G C 1.506 176.418 174.900 0.020 0.000 1.382 160 G CA 1.121 46.237 45.100 0.027 0.000 1.045 160 G HN 1.784 nan 8.290 nan 0.000 0.533 161 A N -0.978 121.835 122.820 -0.012 0.000 1.948 161 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 161 A C 2.384 179.967 177.584 -0.001 0.000 1.177 161 A CA 1.495 53.510 52.037 -0.036 0.000 0.636 161 A CB -0.523 18.442 19.000 -0.059 0.000 0.815 161 A HN 0.459 nan 8.150 nan 0.000 0.449 162 L N -0.461 120.765 121.223 0.006 0.000 2.141 162 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 162 L C 2.265 179.191 176.870 0.093 0.000 1.094 162 L CA 1.047 55.901 54.840 0.023 0.000 0.763 162 L CB -0.636 41.411 42.059 -0.020 0.000 0.908 162 L HN 0.437 nan 8.230 nan 0.000 0.437 163 N N -0.147 118.607 118.700 0.090 0.000 2.188 163 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 163 N C 1.912 177.527 175.510 0.175 0.000 1.018 163 N CA 1.151 54.282 53.050 0.135 0.000 0.858 163 N CB -0.058 38.522 38.487 0.155 0.000 0.989 163 N HN 0.139 nan 8.380 nan 0.000 0.426 164 V N 1.076 121.064 119.914 0.123 0.000 2.343 164 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 164 V C 2.097 178.173 176.094 -0.031 0.000 1.051 164 V CA 1.409 63.731 62.300 0.038 0.000 1.036 164 V CB -0.693 31.008 31.823 -0.204 0.000 0.654 164 V HN 0.267 nan 8.190 nan 0.000 0.451 165 Y N 1.181 121.417 120.300 -0.106 0.000 2.128 165 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 165 Y C 2.641 178.529 175.900 -0.020 0.000 1.154 165 Y CA 2.024 60.065 58.100 -0.097 0.000 1.149 165 Y CB -0.104 38.299 38.460 -0.095 0.000 0.976 165 Y HN 0.225 nan 8.280 nan 0.000 0.505 166 E N -0.003 120.330 120.200 0.223 0.000 2.110 166 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 166 E C 2.184 178.829 176.600 0.075 0.000 0.988 166 E CA 1.118 57.607 56.400 0.148 0.000 0.804 166 E CB -0.657 29.130 29.700 0.144 0.000 0.745 166 E HN 0.477 nan 8.360 nan 0.000 0.458 167 L N 1.353 122.661 121.223 0.141 0.000 2.027 167 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 167 L C 2.479 179.460 176.870 0.185 0.000 1.074 167 L CA 1.926 56.881 54.840 0.192 0.000 0.745 167 L CB -0.802 41.482 42.059 0.375 0.000 0.898 167 L HN 0.010 nan 8.230 nan 0.000 0.433 168 Q N 0.193 120.126 119.800 0.222 0.000 2.061 168 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 168 Q C 2.371 178.343 176.000 -0.046 0.000 0.984 168 Q CA 2.486 58.380 55.803 0.152 0.000 0.846 168 Q CB -0.387 28.340 28.738 -0.018 0.000 0.902 168 Q HN 0.560 nan 8.270 nan 0.000 0.421 169 K N -0.789 119.506 120.400 -0.175 0.000 2.032 169 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 169 K C 1.917 178.443 176.600 -0.124 0.000 1.048 169 K CA 1.442 57.610 56.287 -0.199 0.000 0.927 169 K CB -0.414 31.961 32.500 -0.208 0.000 0.712 169 K HN 0.280 nan 8.250 nan 0.000 0.441 170 A N 1.317 124.104 122.820 -0.056 0.000 1.933 170 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 170 A C 2.143 179.699 177.584 -0.047 0.000 1.175 170 A CA 1.264 53.278 52.037 -0.038 0.000 0.628 170 A CB -0.561 18.433 19.000 -0.010 0.000 0.814 170 A HN 0.340 nan 8.150 nan 0.000 0.444 171 L N -0.642 120.564 121.223 -0.028 0.000 2.046 171 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 171 L C 2.476 179.310 176.870 -0.059 0.000 1.077 171 L CA 1.322 56.145 54.840 -0.029 0.000 0.747 171 L CB -0.501 41.561 42.059 0.005 0.000 0.896 171 L HN 0.376 nan 8.230 nan 0.000 0.432 172 I N -0.209 120.299 120.570 -0.103 0.000 2.286 172 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 172 I C 2.761 178.704 176.117 -0.290 0.000 1.115 172 I CA 1.076 62.268 61.300 -0.180 0.000 1.392 172 I CB -0.411 37.444 38.000 -0.242 0.000 1.065 172 I HN 0.201 nan 8.210 nan 0.000 0.418 173 A N 0.670 123.309 122.820 -0.301 0.000 1.972 173 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 173 A C 2.463 180.029 177.584 -0.029 0.000 1.169 173 A CA 1.694 53.613 52.037 -0.197 0.000 0.635 173 A CB -0.627 18.328 19.000 -0.076 0.000 0.810 173 A HN 0.430 nan 8.150 nan 0.000 0.446 174 A N -1.845 120.952 122.820 -0.038 0.000 2.119 174 A HA 0.385 4.705 4.320 -0.000 0.000 0.216 174 A C 1.721 179.309 177.584 0.006 0.000 1.152 174 A CA 1.406 53.438 52.037 -0.008 0.000 0.708 174 A CB -0.715 18.274 19.000 -0.018 0.000 0.805 174 A HN 1.918 nan 8.150 nan 0.000 0.460 175 G N -1.480 107.320 108.800 -0.001 0.000 2.173 175 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.174 175 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.174 175 G C 0.102 175.012 174.900 0.018 0.000 1.025 175 G CA 0.035 45.149 45.100 0.023 0.000 0.706 175 G HN 1.007 nan 8.290 nan 0.000 0.499 176 V N 0.168 120.082 119.914 -0.001 0.000 2.881 176 V HA 0.662 4.782 4.120 -0.000 0.000 0.303 176 V C 1.435 177.541 176.094 0.019 0.000 1.070 176 V CA 1.120 63.420 62.300 0.001 0.000 1.074 176 V CB 1.535 33.348 31.823 -0.016 0.000 1.012 176 V HN 1.190 nan 8.190 nan 0.000 0.482 177 A N 3.799 126.631 122.820 0.021 0.000 2.035 177 A HA 0.672 4.991 4.320 -0.000 0.000 0.208 177 A C 0.856 178.462 177.584 0.036 0.000 1.206 177 A CA 0.747 52.806 52.037 0.037 0.000 0.773 177 A CB -0.015 19.009 19.000 0.041 0.000 0.878 177 A HN 1.315 nan 8.150 nan 0.000 0.469 178 G N -0.812 107.994 108.800 0.010 0.000 2.704 178 G HA2 0.522 4.482 3.960 -0.000 0.000 0.293 178 G HA3 0.522 4.482 3.960 -0.000 0.000 0.293 178 G C -0.932 173.975 174.900 0.012 0.000 1.421 178 G CA 0.304 45.418 45.100 0.023 0.000 0.870 178 G HN 0.903 nan 8.290 nan 0.000 0.492 179 S N -0.071 115.676 115.700 0.077 0.000 2.540 179 S HA 0.743 5.213 4.470 -0.000 0.000 0.275 179 S C -0.791 173.803 174.600 -0.010 0.000 1.123 179 S CA -0.976 57.201 58.200 -0.038 0.000 0.907 179 S CB 1.700 64.912 63.200 0.019 0.000 1.081 179 S HN 1.162 nan 8.310 nan 0.000 0.476 180 H N -0.281 118.621 119.070 -0.280 0.000 2.529 180 H HA 0.690 5.246 4.556 -0.000 0.000 0.348 180 H C -2.055 172.902 175.328 -0.619 0.000 1.152 180 H CA -0.911 55.047 56.048 -0.149 0.000 1.202 180 H CB 1.077 30.977 29.762 0.229 0.000 1.562 180 H HN 0.712 nan 8.280 nan 0.000 0.515 181 W N 1.985 123.457 121.300 0.287 0.000 2.839 181 W HA 0.283 4.943 4.660 -0.000 0.000 0.334 181 W C -0.532 176.140 176.519 0.255 0.000 1.064 181 W CA -0.794 56.678 57.345 0.212 0.000 1.236 181 W CB 1.565 31.102 29.460 0.128 0.000 1.405 181 W HN 0.652 nan 8.180 nan 0.000 0.478 182 E N 0.643 120.970 120.200 0.211 0.000 2.222 182 E HA 0.319 4.669 4.350 -0.000 0.000 0.272 182 E C -0.293 176.002 176.600 -0.509 0.000 0.982 182 E CA -0.741 55.543 56.400 -0.194 0.000 0.842 182 E CB 1.650 31.218 29.700 -0.220 0.000 1.144 182 E HN 0.411 nan 8.360 nan 0.000 0.397 183 D N 1.880 121.800 120.400 -0.800 0.000 3.060 183 D HA 0.046 4.686 4.640 -0.000 0.000 0.245 183 D C -0.385 175.743 176.300 -0.287 0.000 1.274 183 D CA -0.190 53.415 54.000 -0.659 0.000 0.864 183 D CB 0.020 40.502 40.800 -0.530 0.000 1.073 183 D HN 0.308 nan 8.370 nan 0.000 0.473 184 Q N -0.139 119.523 119.800 -0.230 0.000 2.297 184 Q HA 0.392 4.732 4.340 -0.000 0.000 0.268 184 Q C -0.661 175.253 176.000 -0.142 0.000 1.045 184 Q CA -1.455 54.238 55.803 -0.183 0.000 0.861 184 Q CB 2.500 31.124 28.738 -0.191 0.000 1.344 184 Q HN 0.255 nan 8.270 nan 0.000 0.452 185 L N 1.603 122.740 121.223 -0.143 0.000 2.477 185 L HA 0.125 4.465 4.340 -0.000 0.000 0.272 185 L C 0.792 177.592 176.870 -0.116 0.000 1.157 185 L CA 0.697 55.472 54.840 -0.107 0.000 0.889 185 L CB 0.475 42.462 42.059 -0.120 0.000 1.158 185 L HN 0.874 nan 8.230 nan 0.000 0.473 186 A N 3.296 126.056 122.820 -0.099 0.000 1.908 186 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 186 A C 2.112 179.615 177.584 -0.135 0.000 1.181 186 A CA 2.039 53.988 52.037 -0.146 0.000 0.627 186 A CB -0.998 17.934 19.000 -0.114 0.000 0.818 186 A HN 1.009 nan 8.150 nan 0.000 0.445 187 S N -1.110 114.547 115.700 -0.071 0.000 2.547 187 S HA -0.035 4.435 4.470 -0.000 0.000 0.235 187 S C 0.825 175.392 174.600 -0.055 0.000 0.980 187 S CA 1.244 59.416 58.200 -0.048 0.000 0.941 187 S CB -0.019 63.182 63.200 0.002 0.000 0.763 187 S HN 0.541 nan 8.310 nan 0.000 0.532 188 E N 0.347 120.497 120.200 -0.083 0.000 2.759 188 E HA 0.214 4.564 4.350 -0.000 0.000 0.220 188 E C -0.216 176.306 176.600 -0.130 0.000 0.974 188 E CA -0.244 56.102 56.400 -0.091 0.000 1.148 188 E CB 0.243 29.882 29.700 -0.101 0.000 1.059 188 E HN 0.355 nan 8.360 nan 0.000 0.493 189 K N 2.489 122.796 120.400 -0.156 0.000 2.543 189 K HA -0.085 4.235 4.320 -0.000 0.000 0.279 189 K C -0.137 176.377 176.600 -0.143 0.000 1.001 189 K CA 0.784 56.966 56.287 -0.175 0.000 1.088 189 K CB 0.391 32.749 32.500 -0.238 0.000 0.863 189 K HN -0.209 nan 8.250 nan 0.000 0.488 190 K N 1.882 122.208 120.400 -0.122 0.000 2.395 190 K HA 0.167 4.487 4.320 -0.000 0.000 0.247 190 K C -0.504 176.067 176.600 -0.048 0.000 0.973 190 K CA -0.727 55.512 56.287 -0.079 0.000 0.828 190 K CB 1.721 34.177 32.500 -0.075 0.000 1.272 190 K HN 0.673 nan 8.250 nan 0.000 0.439 191 S N 0.035 115.748 115.700 0.022 0.000 2.568 191 S HA 0.085 4.555 4.470 -0.000 0.000 0.282 191 S C 1.568 176.171 174.600 0.005 0.000 1.338 191 S CA 0.528 58.795 58.200 0.112 0.000 1.045 191 S CB 0.389 63.755 63.200 0.276 0.000 0.873 191 S HN 0.669 nan 8.310 nan 0.000 0.516 192 G N 2.060 110.829 108.800 -0.052 0.000 2.485 192 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.221 192 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.221 192 G C 0.654 175.275 174.900 -0.465 0.000 1.115 192 G CA 1.015 45.933 45.100 -0.303 0.000 0.751 192 G HN 0.913 nan 8.290 nan 0.000 0.567 193 H N -1.033 118.028 119.070 -0.015 0.000 2.487 193 H HA 0.503 5.059 4.556 -0.000 0.000 0.290 193 H C 0.177 175.510 175.328 0.007 0.000 1.081 193 H CA -0.463 55.571 56.048 -0.023 0.000 1.116 193 H CB 0.352 30.062 29.762 -0.087 0.000 1.560 193 H HN 0.148 nan 8.280 nan 0.000 0.548 194 L N -0.062 121.199 121.223 0.063 0.000 2.330 194 L HA 0.537 4.877 4.340 -0.000 0.000 0.271 194 L C 1.060 177.935 176.870 0.008 0.000 1.013 194 L CA -1.131 53.742 54.840 0.055 0.000 0.816 194 L CB 1.836 43.931 42.059 0.061 0.000 1.287 194 L HN 0.304 nan 8.230 nan 0.000 0.435 195 G N -0.758 108.048 108.800 0.010 0.000 2.563 195 G HA2 0.434 4.394 3.960 -0.000 0.000 0.283 195 G HA3 0.434 4.394 3.960 -0.000 0.000 0.283 195 G C 0.606 175.491 174.900 -0.025 0.000 1.309 195 G CA 0.061 45.156 45.100 -0.009 0.000 1.022 195 G HN 1.005 nan 8.290 nan 0.000 0.501 196 G N -1.226 107.554 108.800 -0.032 0.000 2.246 196 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.273 196 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.273 196 G C 0.270 175.115 174.900 -0.090 0.000 1.055 196 G CA 0.580 45.653 45.100 -0.045 0.000 0.851 196 G HN 0.659 nan 8.290 nan 0.000 0.500 197 K N -0.358 119.977 120.400 -0.107 0.000 2.205 197 K HA 0.554 4.874 4.320 -0.000 0.000 0.279 197 K C 0.012 176.493 176.600 -0.197 0.000 1.027 197 K CA -0.624 55.574 56.287 -0.148 0.000 0.932 197 K CB 2.281 34.696 32.500 -0.141 0.000 1.032 197 K HN 0.060 nan 8.250 nan 0.000 0.466 198 V N 4.917 124.677 119.914 -0.256 0.000 2.444 198 V HA 0.307 4.427 4.120 -0.000 0.000 0.294 198 V C -0.005 175.945 176.094 -0.239 0.000 1.022 198 V CA -0.916 61.184 62.300 -0.334 0.000 0.850 198 V CB 1.180 32.639 31.823 -0.608 0.000 0.992 198 V HN 0.618 nan 8.190 nan 0.000 0.426 199 L N 5.041 126.154 121.223 -0.182 0.000 2.439 199 L HA 0.601 4.941 4.340 -0.000 0.000 0.259 199 L C -0.146 176.665 176.870 -0.099 0.000 1.129 199 L CA -0.553 54.205 54.840 -0.136 0.000 0.803 199 L CB 1.292 43.287 42.059 -0.107 0.000 1.161 199 L HN 0.601 nan 8.230 nan 0.000 0.462 200 I N -1.206 119.323 120.570 -0.069 0.000 2.863 200 I HA 0.629 4.799 4.170 -0.000 0.000 0.311 200 I C -2.566 173.556 176.117 0.009 0.000 1.026 200 I CA -2.999 58.286 61.300 -0.025 0.000 1.077 200 I CB -0.011 37.980 38.000 -0.015 0.000 1.262 200 I HN 0.227 nan 8.210 nan 0.000 0.461 201 P HA 0.100 nan 4.420 nan 0.000 0.268 201 P C 0.562 177.917 177.300 0.092 0.000 1.208 201 P CA 0.130 63.252 63.100 0.037 0.000 0.777 201 P CB 0.326 32.038 31.700 0.019 0.000 0.875 202 T N 0.722 115.345 114.554 0.115 0.000 2.665 202 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 202 T C 1.685 176.511 174.700 0.210 0.000 1.035 202 T CA 1.685 63.910 62.100 0.209 0.000 1.151 202 T CB -0.510 68.437 68.868 0.131 0.000 0.862 202 T HN 0.471 nan 8.240 nan 0.000 0.438 203 Q N 0.972 120.834 119.800 0.104 0.000 2.170 203 Q HA -0.084 4.256 4.340 -0.000 0.000 0.203 203 Q C 2.196 178.200 176.000 0.006 0.000 0.976 203 Q CA 1.612 57.442 55.803 0.045 0.000 0.858 203 Q CB -0.394 28.357 28.738 0.022 0.000 0.907 203 Q HN 0.636 nan 8.270 nan 0.000 0.433 204 Q N -1.204 118.617 119.800 0.034 0.000 2.050 204 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 204 Q C 1.980 177.986 176.000 0.010 0.000 0.980 204 Q CA 1.445 57.256 55.803 0.012 0.000 0.840 204 Q CB -0.256 28.499 28.738 0.029 0.000 0.898 204 Q HN 0.675 nan 8.270 nan 0.000 0.424 205 H N -0.230 118.802 119.070 -0.064 0.000 2.457 205 H HA -0.060 4.496 4.556 -0.000 0.000 0.294 205 H C 1.955 177.135 175.328 -0.247 0.000 1.064 205 H CA 1.053 57.004 56.048 -0.163 0.000 1.330 205 H CB 0.194 29.811 29.762 -0.241 0.000 1.395 205 H HN 0.315 nan 8.280 nan 0.000 0.541 206 I N 0.313 120.755 120.570 -0.212 0.000 2.394 206 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 206 I C 2.585 178.398 176.117 -0.506 0.000 1.136 206 I CA 0.852 61.880 61.300 -0.452 0.000 1.425 206 I CB -0.174 37.579 38.000 -0.412 0.000 1.079 206 I HN 0.225 nan 8.210 nan 0.000 0.425 207 R N -0.018 120.297 120.500 -0.308 0.000 2.092 207 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 207 R C 2.310 178.446 176.300 -0.273 0.000 1.119 207 R CA 1.766 57.720 56.100 -0.244 0.000 0.970 207 R CB -0.507 29.709 30.300 -0.140 0.000 0.864 207 R HN 0.323 nan 8.270 nan 0.000 0.440 208 T N 1.751 116.121 114.554 -0.306 0.000 2.674 208 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 208 T C 1.903 176.280 174.700 -0.538 0.000 1.039 208 T CA 1.112 62.992 62.100 -0.367 0.000 1.150 208 T CB -0.165 68.537 68.868 -0.276 0.000 0.864 208 T HN 0.127 nan 8.240 nan 0.000 0.427 209 L N 0.674 121.537 121.223 -0.599 0.000 2.083 209 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 209 L C 2.885 179.561 176.870 -0.324 0.000 1.083 209 L CA 1.198 55.743 54.840 -0.492 0.000 0.752 209 L CB -1.075 40.738 42.059 -0.409 0.000 0.899 209 L HN 0.296 nan 8.230 nan 0.000 0.433 210 T N -1.484 112.882 114.554 -0.314 0.000 2.777 210 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 210 T C 2.169 176.828 174.700 -0.069 0.000 1.040 210 T CA 1.664 63.690 62.100 -0.124 0.000 1.141 210 T CB -0.112 68.668 68.868 -0.146 0.000 0.868 210 T HN 0.270 nan 8.240 nan 0.000 0.444 211 S N 0.815 116.408 115.700 -0.178 0.000 2.383 211 S HA -0.025 4.445 4.470 -0.000 0.000 0.227 211 S C 2.378 176.843 174.600 -0.225 0.000 1.026 211 S CA 1.186 59.302 58.200 -0.139 0.000 0.981 211 S CB -0.470 62.641 63.200 -0.148 0.000 0.818 211 S HN 0.509 nan 8.310 nan 0.000 0.472 212 A N 1.452 124.013 122.820 -0.431 0.000 1.933 212 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 212 A C 2.123 179.575 177.584 -0.220 0.000 1.175 212 A CA 1.862 53.597 52.037 -0.504 0.000 0.628 212 A CB -0.664 17.818 19.000 -0.864 0.000 0.814 212 A HN 0.524 nan 8.150 nan 0.000 0.444 213 R N -0.526 119.902 120.500 -0.121 0.000 2.066 213 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 213 R C 1.915 178.231 176.300 0.026 0.000 1.131 213 R CA 1.532 57.628 56.100 -0.007 0.000 0.955 213 R CB -0.866 29.459 30.300 0.042 0.000 0.851 213 R HN 0.407 nan 8.270 nan 0.000 0.432 214 L N 0.397 121.629 121.223 0.014 0.000 2.042 214 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 214 L C 2.100 178.931 176.870 -0.064 0.000 1.076 214 L CA 2.338 57.096 54.840 -0.137 0.000 0.749 214 L CB -1.006 40.874 42.059 -0.298 0.000 0.893 214 L HN 0.281 nan 8.230 nan 0.000 0.432 215 A N -0.601 122.098 122.820 -0.201 0.000 1.902 215 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 215 A C 2.451 179.899 177.584 -0.226 0.000 1.181 215 A CA 1.941 53.660 52.037 -0.529 0.000 0.623 215 A CB -1.187 17.275 19.000 -0.897 0.000 0.818 215 A HN 0.601 nan 8.150 nan 0.000 0.443 216 A N -0.086 122.667 122.820 -0.112 0.000 1.898 216 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 216 A C 1.792 179.410 177.584 0.056 0.000 1.181 216 A CA 1.808 53.840 52.037 -0.008 0.000 0.620 216 A CB -0.563 18.465 19.000 0.047 0.000 0.819 216 A HN 0.458 nan 8.150 nan 0.000 0.442 217 D N -0.210 120.231 120.400 0.068 0.000 2.117 217 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 217 D C 2.031 178.401 176.300 0.117 0.000 0.987 217 D CA 1.460 55.544 54.000 0.141 0.000 0.829 217 D CB -0.391 40.555 40.800 0.244 0.000 0.961 217 D HN 0.213 nan 8.370 nan 0.000 0.460 218 V N 1.134 121.095 119.914 0.079 0.000 2.515 218 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 218 V C 2.242 178.392 176.094 0.094 0.000 1.058 218 V CA 1.604 63.956 62.300 0.086 0.000 1.064 218 V CB -0.521 31.380 31.823 0.130 0.000 0.675 218 V HN 0.181 nan 8.190 nan 0.000 0.461 219 A N -0.699 122.173 122.820 0.086 0.000 2.238 219 A HA 0.061 4.381 4.320 -0.000 0.000 0.208 219 A C 1.082 178.776 177.584 0.185 0.000 1.177 219 A CA 0.750 52.877 52.037 0.151 0.000 0.804 219 A CB -0.468 18.571 19.000 0.065 0.000 0.823 219 A HN 0.627 nan 8.150 nan 0.000 0.482 220 D N -1.078 119.404 120.400 0.138 0.000 2.689 220 D HA -0.137 4.503 4.640 -0.000 0.000 0.237 220 D C -0.191 176.210 176.300 0.168 0.000 1.148 220 D CA 1.141 55.226 54.000 0.141 0.000 0.656 220 D CB -1.769 39.092 40.800 0.101 0.000 1.050 220 D HN 0.976 nan 8.370 nan 0.000 0.426 221 V N -2.443 117.580 119.914 0.182 0.000 2.841 221 V HA 0.753 4.872 4.120 -0.000 0.000 0.310 221 V C -2.219 174.011 176.094 0.226 0.000 1.090 221 V CA -1.430 60.979 62.300 0.182 0.000 0.930 221 V CB 2.261 34.172 31.823 0.148 0.000 1.014 221 V HN -0.037 nan 8.190 nan 0.000 0.425 222 P HA 0.127 nan 4.420 nan 0.000 0.246 222 P C 0.366 177.738 177.300 0.120 0.000 1.686 222 P CA -0.015 63.235 63.100 0.251 0.000 0.867 222 P CB -0.683 31.013 31.700 -0.006 0.000 1.733 223 T N 0.389 115.030 114.554 0.145 0.000 2.891 223 T HA 0.004 4.354 4.350 -0.000 0.000 0.296 223 T C 0.796 175.558 174.700 0.104 0.000 1.025 223 T CA 0.218 62.382 62.100 0.106 0.000 1.149 223 T CB 0.422 69.353 68.868 0.104 0.000 1.007 223 T HN -0.040 nan 8.240 nan 0.000 0.528 224 V N 5.069 125.039 119.914 0.093 0.000 2.470 224 V HA 0.138 4.258 4.120 -0.000 0.000 0.276 224 V C 0.413 176.607 176.094 0.165 0.000 1.040 224 V CA -0.327 62.044 62.300 0.117 0.000 1.008 224 V CB 0.961 32.868 31.823 0.140 0.000 0.990 224 V HN 0.670 nan 8.190 nan 0.000 0.477 225 V N 7.528 127.558 119.914 0.194 0.000 2.370 225 V HA 0.459 4.579 4.120 -0.000 0.000 0.279 225 V C 0.013 176.282 176.094 0.292 0.000 1.029 225 V CA -0.339 62.117 62.300 0.261 0.000 0.870 225 V CB 1.478 33.419 31.823 0.197 0.000 0.984 225 V HN 0.636 nan 8.190 nan 0.000 0.451 226 I N 4.282 125.076 120.570 0.373 0.000 2.378 226 I HA 0.671 4.840 4.170 -0.000 0.000 0.291 226 I C 0.378 176.764 176.117 0.448 0.000 0.992 226 I CA -0.509 61.026 61.300 0.392 0.000 1.154 226 I CB 1.786 40.029 38.000 0.404 0.000 1.315 226 I HN 0.641 nan 8.210 nan 0.000 0.448 227 A N 7.098 130.150 122.820 0.386 0.000 2.290 227 A HA 0.703 5.023 4.320 -0.000 0.000 0.310 227 A C -0.292 177.504 177.584 0.353 0.000 1.202 227 A CA -0.541 51.707 52.037 0.351 0.000 0.837 227 A CB 0.802 19.956 19.000 0.257 0.000 1.139 227 A HN 0.833 nan 8.150 nan 0.000 0.509 228 R N 1.611 122.237 120.500 0.211 0.000 2.534 228 R HA 0.596 4.936 4.340 -0.000 0.000 0.301 228 R C -1.083 175.105 176.300 -0.187 0.000 0.961 228 R CA -0.132 55.899 56.100 -0.116 0.000 0.871 228 R CB 1.737 31.694 30.300 -0.572 0.000 1.170 228 R HN 0.648 nan 8.270 nan 0.000 0.446 229 T N 1.151 115.602 114.554 -0.172 0.000 2.823 229 T HA 0.270 4.620 4.350 -0.000 0.000 0.279 229 T C -0.375 174.157 174.700 -0.281 0.000 0.998 229 T CA -0.594 61.429 62.100 -0.127 0.000 0.994 229 T CB 1.181 70.081 68.868 0.053 0.000 0.960 229 T HN 0.658 nan 8.240 nan 0.000 0.448 230 D N 3.418 123.662 120.400 -0.260 0.000 2.462 230 D HA 0.242 4.882 4.640 -0.000 0.000 0.221 230 D C 1.480 177.655 176.300 -0.209 0.000 1.173 230 D CA -0.030 53.810 54.000 -0.267 0.000 0.831 230 D CB 0.682 41.323 40.800 -0.265 0.000 1.001 230 D HN 0.649 nan 8.370 nan 0.000 0.499 231 A N 0.760 123.466 122.820 -0.189 0.000 2.168 231 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 231 A C 2.045 179.520 177.584 -0.181 0.000 1.152 231 A CA 0.737 52.662 52.037 -0.186 0.000 0.716 231 A CB -0.085 18.789 19.000 -0.210 0.000 0.794 231 A HN 0.053 nan 8.150 nan 0.000 0.465 232 E N 0.285 120.380 120.200 -0.176 0.000 2.077 232 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 232 E C 1.781 178.313 176.600 -0.114 0.000 0.989 232 E CA 1.522 57.835 56.400 -0.145 0.000 0.800 232 E CB -0.086 29.524 29.700 -0.151 0.000 0.746 232 E HN 0.528 nan 8.360 nan 0.000 0.452 233 A N 0.066 122.814 122.820 -0.120 0.000 2.192 233 A HA 0.483 4.803 4.320 -0.000 0.000 0.208 233 A C 1.097 178.629 177.584 -0.088 0.000 1.220 233 A CA 0.464 52.447 52.037 -0.089 0.000 0.900 233 A CB 0.162 19.112 19.000 -0.082 0.000 0.937 233 A HN 0.197 nan 8.150 nan 0.000 0.487 234 A N 1.203 123.955 122.820 -0.113 0.000 2.522 234 A HA 0.408 4.728 4.320 -0.000 0.000 0.256 234 A C 1.124 178.659 177.584 -0.080 0.000 1.086 234 A CA 0.847 52.819 52.037 -0.108 0.000 0.763 234 A CB -0.358 18.561 19.000 -0.135 0.000 1.024 234 A HN 0.763 nan 8.150 nan 0.000 0.502 235 T N 0.713 115.233 114.554 -0.057 0.000 3.176 235 T HA 0.524 4.874 4.350 -0.000 0.000 0.263 235 T C 0.060 174.756 174.700 -0.007 0.000 1.021 235 T CA -0.031 62.055 62.100 -0.022 0.000 0.905 235 T CB -0.749 68.116 68.868 -0.005 0.000 1.057 235 T HN 0.396 nan 8.240 nan 0.000 0.558 236 L N 0.780 121.977 121.223 -0.044 0.000 2.409 236 L HA 0.734 5.074 4.340 -0.000 0.000 0.262 236 L C -1.192 175.634 176.870 -0.072 0.000 0.992 236 L CA -1.350 53.465 54.840 -0.041 0.000 0.817 236 L CB 2.762 44.748 42.059 -0.123 0.000 1.350 236 L HN 0.169 nan 8.230 nan 0.000 0.411 237 I N -0.081 120.494 120.570 0.007 0.000 2.722 237 I HA 0.219 4.388 4.170 -0.000 0.000 0.295 237 I C 1.043 177.231 176.117 0.119 0.000 1.161 237 I CA -0.247 61.056 61.300 0.005 0.000 1.032 237 I CB 2.654 40.667 38.000 0.023 0.000 1.244 237 I HN 0.844 nan 8.210 nan 0.000 0.421 238 T N 1.702 116.304 114.554 0.081 0.000 2.867 238 T HA 0.018 4.368 4.350 -0.000 0.000 0.268 238 T C 0.724 175.588 174.700 0.273 0.000 1.057 238 T CA 0.987 63.232 62.100 0.242 0.000 1.136 238 T CB -0.100 68.858 68.868 0.151 0.000 0.874 238 T HN 0.462 nan 8.240 nan 0.000 0.466 239 S N 0.664 116.391 115.700 0.046 0.000 2.570 239 S HA 0.434 4.904 4.470 -0.000 0.000 0.270 239 S C -1.367 172.978 174.600 -0.426 0.000 1.149 239 S CA -0.393 57.687 58.200 -0.200 0.000 0.837 239 S CB 1.824 64.989 63.200 -0.057 0.000 1.124 239 S HN 0.446 nan 8.310 nan 0.000 0.465 240 D N 2.485 122.466 120.400 -0.698 0.000 2.501 240 D HA 0.079 4.718 4.640 -0.000 0.000 0.226 240 D C 1.354 177.521 176.300 -0.222 0.000 1.198 240 D CA -0.135 53.587 54.000 -0.463 0.000 0.830 240 D CB 0.172 40.615 40.800 -0.595 0.000 1.014 240 D HN 0.240 nan 8.370 nan 0.000 0.496 241 V N 0.185 120.002 119.914 -0.161 0.000 2.515 241 V HA -0.103 4.017 4.120 -0.000 0.000 0.250 241 V C 0.378 176.447 176.094 -0.041 0.000 1.058 241 V CA 1.327 63.583 62.300 -0.074 0.000 1.064 241 V CB -0.304 31.493 31.823 -0.043 0.000 0.675 241 V HN 0.155 nan 8.190 nan 0.000 0.461 242 D N 0.072 120.452 120.400 -0.034 0.000 2.295 242 D HA 0.077 4.717 4.640 -0.000 0.000 0.248 242 D C 1.055 177.355 176.300 -0.000 0.000 1.154 242 D CA 0.011 54.010 54.000 -0.002 0.000 0.857 242 D CB 1.526 42.339 40.800 0.021 0.000 1.117 242 D HN 0.463 nan 8.370 nan 0.000 0.468 243 E N 2.411 122.614 120.200 0.005 0.000 2.265 243 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 243 E C 1.486 178.093 176.600 0.011 0.000 0.996 243 E CA 0.678 57.078 56.400 0.000 0.000 0.832 243 E CB 0.318 30.018 29.700 0.001 0.000 0.756 243 E HN 0.388 nan 8.360 nan 0.000 0.491 244 R N 0.538 121.061 120.500 0.038 0.000 2.280 244 R HA -0.061 4.279 4.340 -0.000 0.000 0.207 244 R C 0.988 177.369 176.300 0.136 0.000 1.043 244 R CA 0.815 56.957 56.100 0.070 0.000 1.006 244 R CB 0.230 30.576 30.300 0.077 0.000 0.885 244 R HN 0.139 nan 8.270 nan 0.000 0.467 245 D N -0.236 120.234 120.400 0.116 0.000 2.388 245 D HA -0.032 4.608 4.640 -0.000 0.000 0.208 245 D C 1.486 177.873 176.300 0.144 0.000 1.035 245 D CA 0.349 54.471 54.000 0.203 0.000 0.875 245 D CB 0.165 41.031 40.800 0.109 0.000 0.984 245 D HN 0.209 nan 8.370 nan 0.000 0.508 246 Q N 0.657 120.470 119.800 0.022 0.000 2.181 246 Q HA -0.119 4.221 4.340 -0.000 0.000 0.205 246 Q C -0.719 175.227 176.000 -0.090 0.000 0.980 246 Q CA 1.218 57.006 55.803 -0.025 0.000 0.862 246 Q CB -0.904 27.810 28.738 -0.040 0.000 0.905 246 Q HN 0.283 nan 8.270 nan 0.000 0.429 247 P HA -0.147 nan 4.420 nan 0.000 0.221 247 P C 0.247 177.233 177.300 -0.523 0.000 1.145 247 P CA 1.177 64.008 63.100 -0.449 0.000 0.795 247 P CB 0.014 31.293 31.700 -0.701 0.000 0.775 248 F N -2.100 117.853 119.950 0.004 0.000 2.731 248 F HA 0.139 4.666 4.527 -0.000 0.000 0.298 248 F C 1.141 176.953 175.800 0.019 0.000 1.106 248 F CA -0.389 57.617 58.000 0.009 0.000 1.329 248 F CB -0.276 38.726 39.000 0.004 0.000 1.100 248 F HN -0.235 nan 8.300 nan 0.000 0.592 249 I N 1.683 122.338 120.570 0.141 0.000 2.533 249 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 249 I C 1.783 177.964 176.117 0.106 0.000 1.109 249 I CA 0.312 61.688 61.300 0.127 0.000 1.412 249 I CB 0.468 38.521 38.000 0.090 0.000 1.396 249 I HN 0.180 nan 8.210 nan 0.000 0.543 250 T N 1.374 116.000 114.554 0.120 0.000 3.043 250 T HA 0.149 4.499 4.350 -0.000 0.000 0.263 250 T C 1.349 176.101 174.700 0.087 0.000 1.094 250 T CA 0.660 62.814 62.100 0.090 0.000 1.127 250 T CB 0.341 69.257 68.868 0.081 0.000 0.905 250 T HN 0.945 nan 8.240 nan 0.000 0.490 251 G N 1.115 109.991 108.800 0.127 0.000 2.254 251 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.225 251 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.225 251 G C -0.128 174.813 174.900 0.069 0.000 1.003 251 G CA -0.046 45.123 45.100 0.113 0.000 0.622 251 G HN 0.679 nan 8.290 nan 0.000 0.507 252 E N 0.992 121.225 120.200 0.055 0.000 2.373 252 E HA 0.648 4.998 4.350 -0.000 0.000 0.263 252 E C 0.331 176.911 176.600 -0.034 0.000 1.073 252 E CA -0.157 56.249 56.400 0.011 0.000 0.894 252 E CB 0.658 30.372 29.700 0.023 0.000 1.008 252 E HN 0.237 nan 8.360 nan 0.000 0.420 253 R N 0.881 121.329 120.500 -0.086 0.000 2.673 253 R HA 0.304 4.644 4.340 -0.000 0.000 0.281 253 R C -0.304 175.941 176.300 -0.092 0.000 0.991 253 R CA -0.619 55.385 56.100 -0.161 0.000 0.896 253 R CB 1.906 32.030 30.300 -0.293 0.000 1.201 253 R HN 0.766 nan 8.270 nan 0.000 0.457 254 T N -1.590 112.925 114.554 -0.065 0.000 2.824 254 T HA 0.273 4.623 4.350 -0.000 0.000 0.277 254 T C 1.253 175.883 174.700 -0.117 0.000 0.975 254 T CA -0.692 61.382 62.100 -0.043 0.000 0.966 254 T CB 1.222 70.119 68.868 0.048 0.000 1.054 254 T HN 0.522 nan 8.240 nan 0.000 0.533 255 R N 0.257 120.697 120.500 -0.100 0.000 2.159 255 R HA -0.081 4.259 4.340 -0.000 0.000 0.237 255 R C 2.008 178.192 176.300 -0.194 0.000 1.131 255 R CA 1.599 57.627 56.100 -0.119 0.000 0.982 255 R CB -0.283 29.968 30.300 -0.081 0.000 0.868 255 R HN 0.722 nan 8.270 nan 0.000 0.453 256 E N -0.865 119.154 120.200 -0.301 0.000 2.427 256 E HA 0.042 4.392 4.350 -0.000 0.000 0.196 256 E C 1.031 177.267 176.600 -0.605 0.000 1.028 256 E CA 0.720 56.811 56.400 -0.516 0.000 0.864 256 E CB 0.453 29.649 29.700 -0.840 0.000 0.813 256 E HN 0.506 nan 8.360 nan 0.000 0.514 257 G N -0.207 108.324 108.800 -0.448 0.000 2.159 257 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.227 257 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.227 257 G C -0.097 174.657 174.900 -0.243 0.000 0.986 257 G CA -0.411 44.490 45.100 -0.331 0.000 0.651 257 G HN 0.112 nan 8.290 nan 0.000 0.523 258 F N 0.338 120.249 119.950 -0.065 0.000 2.444 258 F HA 0.649 5.176 4.527 -0.000 0.000 0.331 258 F C 0.793 176.565 175.800 -0.046 0.000 1.167 258 F CA -1.090 56.922 58.000 0.021 0.000 1.262 258 F CB 0.222 39.241 39.000 0.032 0.000 1.196 258 F HN 0.042 nan 8.300 nan 0.000 0.583 259 Y N 1.482 121.913 120.300 0.219 0.000 2.330 259 Y HA 0.425 4.975 4.550 -0.000 0.000 0.336 259 Y C 0.492 176.450 175.900 0.096 0.000 1.036 259 Y CA -1.024 57.148 58.100 0.121 0.000 1.125 259 Y CB 0.775 39.290 38.460 0.092 0.000 1.194 259 Y HN 0.247 nan 8.280 nan 0.000 0.469 260 R N 1.560 122.179 120.500 0.198 0.000 2.491 260 R HA 0.267 4.607 4.340 -0.000 0.000 0.283 260 R C -0.039 176.347 176.300 0.144 0.000 1.072 260 R CA -0.015 56.165 56.100 0.133 0.000 1.048 260 R CB 1.048 31.404 30.300 0.092 0.000 0.983 260 R HN 0.719 nan 8.270 nan 0.000 0.450 261 T N 1.364 115.981 114.554 0.106 0.000 2.903 261 T HA 0.317 4.667 4.350 -0.000 0.000 0.299 261 T C -0.866 173.887 174.700 0.088 0.000 1.093 261 T CA -0.865 61.303 62.100 0.114 0.000 1.002 261 T CB 1.069 69.993 68.868 0.093 0.000 1.127 261 T HN 0.371 nan 8.240 nan 0.000 0.488 262 K N 4.402 124.886 120.400 0.140 0.000 2.310 262 K HA 0.232 4.552 4.320 -0.000 0.000 0.290 262 K C 0.798 177.416 176.600 0.030 0.000 1.077 262 K CA -0.652 55.706 56.287 0.117 0.000 0.922 262 K CB 0.237 32.856 32.500 0.199 0.000 1.057 262 K HN 0.603 nan 8.250 nan 0.000 0.479 263 N N 1.783 120.473 118.700 -0.017 0.000 2.408 263 N HA 0.446 5.186 4.740 -0.000 0.000 0.260 263 N C 0.302 175.772 175.510 -0.067 0.000 1.242 263 N CA -0.221 52.781 53.050 -0.080 0.000 0.959 263 N CB 1.355 39.801 38.487 -0.067 0.000 1.201 263 N HN 0.611 nan 8.380 nan 0.000 0.511 264 G N -0.853 107.888 108.800 -0.098 0.000 2.369 264 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.295 264 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.295 264 G C 0.098 174.952 174.900 -0.076 0.000 1.298 264 G CA -0.245 44.819 45.100 -0.061 0.000 0.940 264 G HN 0.619 nan 8.290 nan 0.000 0.536 265 I N 0.073 120.630 120.570 -0.022 0.000 2.546 265 I HA 0.065 4.235 4.170 -0.000 0.000 0.255 265 I C 2.260 178.401 176.117 0.040 0.000 1.163 265 I CA 2.063 63.372 61.300 0.016 0.000 1.457 265 I CB -0.064 37.979 38.000 0.072 0.000 1.092 265 I HN 0.822 nan 8.210 nan 0.000 0.434 266 E N 1.335 121.555 120.200 0.034 0.000 2.058 266 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 266 E C -0.714 175.855 176.600 -0.052 0.000 0.997 266 E CA 1.668 58.120 56.400 0.086 0.000 0.801 266 E CB -0.668 29.159 29.700 0.211 0.000 0.746 266 E HN 0.379 nan 8.360 nan 0.000 0.450 267 P HA -0.084 nan 4.420 nan 0.000 0.218 267 P C 1.072 178.190 177.300 -0.303 0.000 1.149 267 P CA 1.025 63.638 63.100 -0.812 0.000 0.817 267 P CB 0.051 31.137 31.700 -1.023 0.000 0.785 268 C N -1.079 118.129 119.300 -0.154 0.000 2.429 268 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 268 C C 2.617 177.715 174.990 0.179 0.000 1.262 268 C CA 0.619 59.625 59.018 -0.021 0.000 1.733 268 C CB -1.652 26.050 27.740 -0.064 0.000 2.010 268 C HN 0.181 nan 8.230 nan 0.000 0.483 269 I N 1.377 122.079 120.570 0.219 0.000 2.226 269 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 269 I C 2.766 178.944 176.117 0.102 0.000 1.100 269 I CA 1.612 63.044 61.300 0.219 0.000 1.374 269 I CB -0.575 37.522 38.000 0.162 0.000 1.057 269 I HN 0.283 nan 8.210 nan 0.000 0.413 270 A N 0.838 123.702 122.820 0.073 0.000 1.877 270 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 270 A C 2.396 179.946 177.584 -0.057 0.000 1.186 270 A CA 1.493 53.567 52.037 0.062 0.000 0.620 270 A CB -0.551 18.552 19.000 0.172 0.000 0.822 270 A HN 0.298 nan 8.150 nan 0.000 0.443 271 R N -0.629 119.773 120.500 -0.164 0.000 2.092 271 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 271 R C 2.464 178.341 176.300 -0.705 0.000 1.119 271 R CA 1.082 56.874 56.100 -0.513 0.000 0.970 271 R CB -0.417 29.613 30.300 -0.450 0.000 0.864 271 R HN 0.520 nan 8.270 nan 0.000 0.440 272 A N 1.525 124.237 122.820 -0.180 0.000 1.902 272 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 272 A C 1.865 179.443 177.584 -0.011 0.000 1.181 272 A CA 1.419 53.485 52.037 0.048 0.000 0.623 272 A CB -0.245 18.923 19.000 0.280 0.000 0.818 272 A HN 0.201 nan 8.150 nan 0.000 0.443 273 K N -0.341 120.059 120.400 -0.000 0.000 2.097 273 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 273 K C 2.201 178.830 176.600 0.048 0.000 1.049 273 K CA 1.044 57.386 56.287 0.092 0.000 0.933 273 K CB -0.271 32.329 32.500 0.167 0.000 0.717 273 K HN 0.448 nan 8.250 nan 0.000 0.442 274 A N 0.451 123.253 122.820 -0.030 0.000 1.968 274 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 274 A C 1.545 179.264 177.584 0.225 0.000 1.169 274 A CA 1.077 53.142 52.037 0.046 0.000 0.638 274 A CB -0.432 18.543 19.000 -0.042 0.000 0.812 274 A HN 0.225 nan 8.150 nan 0.000 0.446 275 Y N -0.387 120.011 120.300 0.163 0.000 2.420 275 Y HA 0.228 4.778 4.550 -0.000 0.000 0.292 275 Y C 2.753 178.714 175.900 0.102 0.000 1.119 275 Y CA -0.382 57.845 58.100 0.212 0.000 1.229 275 Y CB -1.276 37.310 38.460 0.209 0.000 1.026 275 Y HN 0.309 nan 8.280 nan 0.000 0.554 276 A N 1.403 124.234 122.820 0.019 0.000 1.909 276 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 276 A C -0.010 177.376 177.584 -0.330 0.000 1.223 276 A CA 2.455 54.297 52.037 -0.326 0.000 0.658 276 A CB -1.954 16.380 19.000 -1.111 0.000 0.831 276 A HN 0.315 nan 8.150 nan 0.000 0.462 277 P HA -0.063 nan 4.420 nan 0.000 0.225 277 P C 0.399 177.326 177.300 -0.620 0.000 1.148 277 P CA 0.900 63.675 63.100 -0.541 0.000 0.779 277 P CB -0.114 31.148 31.700 -0.729 0.000 0.780 278 F N -1.516 118.413 119.950 -0.035 0.000 2.654 278 F HA 0.484 5.011 4.527 -0.000 0.000 0.303 278 F C 0.828 176.627 175.800 -0.003 0.000 1.099 278 F CA -0.506 57.471 58.000 -0.039 0.000 1.270 278 F CB 0.157 39.124 39.000 -0.055 0.000 1.024 278 F HN -0.225 nan 8.300 nan 0.000 0.548 279 A N -0.107 122.805 122.820 0.154 0.000 2.398 279 A HA 0.475 4.795 4.320 -0.000 0.000 0.301 279 A C 0.208 177.898 177.584 0.176 0.000 1.041 279 A CA -0.582 51.565 52.037 0.183 0.000 0.711 279 A CB 0.873 20.013 19.000 0.233 0.000 1.240 279 A HN 0.060 nan 8.150 nan 0.000 0.420 280 D N 0.776 121.305 120.400 0.216 0.000 2.269 280 D HA 0.098 4.738 4.640 -0.000 0.000 0.208 280 D C -0.032 176.446 176.300 0.296 0.000 0.963 280 D CA 1.565 55.737 54.000 0.287 0.000 0.864 280 D CB 0.151 41.141 40.800 0.315 0.000 0.936 280 D HN 0.447 nan 8.370 nan 0.000 0.505 281 L N 0.079 121.466 121.223 0.273 0.000 2.505 281 L HA 0.415 4.755 4.340 -0.000 0.000 0.259 281 L C -0.872 176.201 176.870 0.339 0.000 0.952 281 L CA -0.481 54.529 54.840 0.284 0.000 0.840 281 L CB 3.036 45.268 42.059 0.289 0.000 1.358 281 L HN -0.289 nan 8.230 nan 0.000 0.409 282 I N 1.127 121.920 120.570 0.371 0.000 2.509 282 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 282 I C -1.557 174.932 176.117 0.620 0.000 1.020 282 I CA -0.473 61.106 61.300 0.465 0.000 1.088 282 I CB 2.111 40.362 38.000 0.419 0.000 1.267 282 I HN 0.594 nan 8.210 nan 0.000 0.430 283 W N 9.019 130.526 121.300 0.346 0.000 2.957 283 W HA 0.641 5.301 4.660 -0.000 0.000 0.336 283 W C -1.627 174.931 176.519 0.065 0.000 1.087 283 W CA -1.831 55.663 57.345 0.249 0.000 1.235 283 W CB 1.528 31.122 29.460 0.222 0.000 1.399 283 W HN 0.430 nan 8.180 nan 0.000 0.480 284 M N 4.631 124.335 119.600 0.174 0.000 2.311 284 M HA 0.515 4.995 4.480 -0.000 0.000 0.325 284 M C -0.538 175.664 176.300 -0.163 0.000 1.061 284 M CA -0.310 54.819 55.300 -0.287 0.000 0.957 284 M CB 1.993 34.093 32.600 -0.834 0.000 1.646 284 M HN 0.323 nan 8.290 nan 0.000 0.434 285 E N 3.178 123.196 120.200 -0.302 0.000 2.354 285 E HA 0.341 4.691 4.350 -0.000 0.000 0.269 285 E C -0.425 176.091 176.600 -0.140 0.000 1.036 285 E CA 0.279 56.573 56.400 -0.176 0.000 0.876 285 E CB 1.630 31.122 29.700 -0.347 0.000 1.009 285 E HN 0.825 nan 8.360 nan 0.000 0.416 286 T N -1.886 112.669 114.554 0.002 0.000 2.907 286 T HA 0.518 4.867 4.350 -0.000 0.000 0.292 286 T C 0.940 175.797 174.700 0.261 0.000 1.043 286 T CA -0.586 61.544 62.100 0.048 0.000 1.003 286 T CB 1.743 70.616 68.868 0.007 0.000 1.084 286 T HN 0.319 nan 8.240 nan 0.000 0.483 287 G N 0.589 109.458 108.800 0.114 0.000 2.712 287 G HA2 0.384 4.344 3.960 -0.000 0.000 0.212 287 G HA3 0.384 4.344 3.960 -0.000 0.000 0.212 287 G C 0.533 175.429 174.900 -0.007 0.000 1.142 287 G CA 0.687 45.904 45.100 0.196 0.000 0.789 287 G HN 1.295 nan 8.290 nan 0.000 0.535 288 T N -2.828 111.392 114.554 -0.557 0.000 2.853 288 T HA 0.549 4.898 4.350 -0.000 0.000 0.311 288 T C -3.438 170.386 174.700 -1.460 0.000 1.307 288 T CA -1.615 59.630 62.100 -1.426 0.000 1.019 288 T CB 2.818 71.046 68.868 -1.066 0.000 1.264 288 T HN -0.142 nan 8.240 nan 0.000 0.497 289 P HA 0.334 nan 4.420 nan 0.000 0.274 289 P C -1.281 175.773 177.300 -0.410 0.000 1.470 289 P CA 0.249 62.792 63.100 -0.928 0.000 1.001 289 P CB 0.234 30.966 31.700 -1.613 0.000 1.332 290 D N 3.953 124.281 120.400 -0.120 0.000 2.505 290 D HA 0.156 4.796 4.640 -0.000 0.000 0.250 290 D C 1.227 177.513 176.300 -0.023 0.000 1.164 290 D CA -0.544 53.416 54.000 -0.066 0.000 0.870 290 D CB 1.572 42.295 40.800 -0.128 0.000 1.160 290 D HN 0.107 nan 8.370 nan 0.000 0.549 291 L N 2.353 123.561 121.223 -0.025 0.000 2.201 291 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 291 L C 2.226 179.052 176.870 -0.073 0.000 1.105 291 L CA 0.748 55.493 54.840 -0.158 0.000 0.775 291 L CB 0.046 42.010 42.059 -0.158 0.000 0.913 291 L HN 0.434 nan 8.230 nan 0.000 0.440 292 E N 0.292 120.475 120.200 -0.029 0.000 2.072 292 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 292 E C 2.220 178.842 176.600 0.035 0.000 0.982 292 E CA 1.215 57.616 56.400 0.001 0.000 0.803 292 E CB 0.096 29.794 29.700 -0.004 0.000 0.755 292 E HN 0.400 nan 8.360 nan 0.000 0.453 293 A N 1.185 124.023 122.820 0.030 0.000 1.902 293 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 293 A C 2.403 180.083 177.584 0.160 0.000 1.181 293 A CA 2.025 54.104 52.037 0.070 0.000 0.623 293 A CB -0.597 18.419 19.000 0.027 0.000 0.818 293 A HN 0.283 nan 8.150 nan 0.000 0.443 294 A N -0.318 122.587 122.820 0.142 0.000 1.933 294 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 294 A C 2.277 180.109 177.584 0.413 0.000 1.175 294 A CA 1.708 53.914 52.037 0.281 0.000 0.628 294 A CB -0.513 18.440 19.000 -0.079 0.000 0.814 294 A HN 0.550 nan 8.150 nan 0.000 0.444 295 R N -0.513 120.113 120.500 0.210 0.000 2.075 295 R HA -0.184 4.156 4.340 -0.000 0.000 0.232 295 R C 2.387 178.773 176.300 0.144 0.000 1.126 295 R CA 1.831 58.023 56.100 0.154 0.000 0.963 295 R CB -0.397 29.942 30.300 0.066 0.000 0.858 295 R HN 0.714 nan 8.270 nan 0.000 0.435 296 Q N -0.455 119.434 119.800 0.148 0.000 2.030 296 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 296 Q C 1.933 178.042 176.000 0.181 0.000 0.986 296 Q CA 2.219 58.103 55.803 0.134 0.000 0.843 296 Q CB -0.272 28.542 28.738 0.127 0.000 0.904 296 Q HN 0.371 nan 8.270 nan 0.000 0.420 297 F N 0.302 120.325 119.950 0.122 0.000 2.102 297 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 297 F C 2.550 178.420 175.800 0.117 0.000 1.105 297 F CA 1.831 59.915 58.000 0.139 0.000 1.239 297 F CB -0.859 38.270 39.000 0.216 0.000 0.991 297 F HN 0.064 nan 8.300 nan 0.000 0.474 298 S N -0.099 115.627 115.700 0.043 0.000 2.353 298 S HA -0.234 4.236 4.470 -0.000 0.000 0.222 298 S C 2.011 176.492 174.600 -0.199 0.000 1.035 298 S CA 1.802 59.873 58.200 -0.214 0.000 1.025 298 S CB -0.551 62.549 63.200 -0.166 0.000 0.902 298 S HN 0.619 nan 8.310 nan 0.000 0.440 299 E N 0.830 120.980 120.200 -0.084 0.000 2.051 299 E HA -0.106 4.243 4.350 -0.000 0.000 0.192 299 E C 2.464 179.016 176.600 -0.081 0.000 0.991 299 E CA 1.047 57.407 56.400 -0.068 0.000 0.799 299 E CB -0.382 29.304 29.700 -0.023 0.000 0.748 299 E HN 0.634 nan 8.360 nan 0.000 0.449 300 A N 1.094 123.867 122.820 -0.079 0.000 1.908 300 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 300 A C 2.514 180.037 177.584 -0.102 0.000 1.181 300 A CA 1.417 53.414 52.037 -0.066 0.000 0.627 300 A CB -0.644 18.340 19.000 -0.027 0.000 0.818 300 A HN 0.120 nan 8.150 nan 0.000 0.445 301 V N -0.154 119.631 119.914 -0.214 0.000 2.323 301 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 301 V C 2.253 178.315 176.094 -0.054 0.000 1.041 301 V CA 2.116 64.310 62.300 -0.176 0.000 1.025 301 V CB -0.602 30.974 31.823 -0.411 0.000 0.656 301 V HN 0.513 nan 8.190 nan 0.000 0.451 302 K N 0.374 120.714 120.400 -0.101 0.000 2.442 302 K HA -0.007 4.313 4.320 -0.000 0.000 0.198 302 K C 2.115 178.686 176.600 -0.049 0.000 1.042 302 K CA 0.963 57.221 56.287 -0.050 0.000 0.958 302 K CB -0.263 32.189 32.500 -0.080 0.000 0.766 302 K HN 0.481 nan 8.250 nan 0.000 0.474 303 A N 1.380 124.163 122.820 -0.061 0.000 1.972 303 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 303 A C 1.689 179.209 177.584 -0.106 0.000 1.169 303 A CA 1.398 53.394 52.037 -0.067 0.000 0.635 303 A CB -0.064 18.903 19.000 -0.055 0.000 0.810 303 A HN 0.283 nan 8.150 nan 0.000 0.446 304 E N -2.860 117.256 120.200 -0.140 0.000 2.447 304 E HA 0.118 4.468 4.350 -0.000 0.000 0.204 304 E C -0.938 175.269 176.600 -0.655 0.000 0.977 304 E CA 0.053 56.238 56.400 -0.358 0.000 0.950 304 E CB 0.464 29.945 29.700 -0.366 0.000 0.975 304 E HN 0.664 nan 8.360 nan 0.000 0.496 305 Y N -0.362 119.915 120.300 -0.039 0.000 2.628 305 Y HA 0.240 4.790 4.550 -0.000 0.000 0.354 305 Y C -2.197 173.683 175.900 -0.033 0.000 1.061 305 Y CA -2.154 55.930 58.100 -0.027 0.000 1.251 305 Y CB 1.261 39.710 38.460 -0.018 0.000 1.098 305 Y HN -0.000 nan 8.280 nan 0.000 0.626 306 P HA -0.161 nan 4.420 nan 0.000 0.216 306 P C 0.715 178.038 177.300 0.039 0.000 1.150 306 P CA 1.722 64.834 63.100 0.020 0.000 0.843 306 P CB 0.448 32.148 31.700 -0.000 0.000 0.787 307 D N -1.800 118.647 120.400 0.078 0.000 2.340 307 D HA -0.008 4.632 4.640 -0.000 0.000 0.220 307 D C 0.696 177.052 176.300 0.094 0.000 1.039 307 D CA 0.376 54.426 54.000 0.085 0.000 0.866 307 D CB -0.269 40.596 40.800 0.108 0.000 0.913 307 D HN 0.175 nan 8.370 nan 0.000 0.523 308 Q N 1.221 121.079 119.800 0.097 0.000 2.286 308 Q HA 0.101 4.441 4.340 -0.000 0.000 0.265 308 Q C -0.169 175.849 176.000 0.030 0.000 1.080 308 Q CA 0.224 56.073 55.803 0.077 0.000 0.906 308 Q CB 0.254 29.034 28.738 0.070 0.000 1.227 308 Q HN 0.080 nan 8.270 nan 0.000 0.409 309 M N 4.019 123.648 119.600 0.049 0.000 2.228 309 M HA 0.348 4.828 4.480 -0.000 0.000 0.326 309 M C -0.395 175.952 176.300 0.078 0.000 1.122 309 M CA -0.178 55.135 55.300 0.021 0.000 1.161 309 M CB 0.649 33.248 32.600 -0.001 0.000 1.437 309 M HN 0.492 nan 8.290 nan 0.000 0.465 310 L N 0.630 121.892 121.223 0.066 0.000 2.283 310 L HA 0.945 5.285 4.340 -0.000 0.000 0.259 310 L C -0.595 176.527 176.870 0.420 0.000 1.027 310 L CA -1.058 53.909 54.840 0.212 0.000 0.828 310 L CB 1.973 43.993 42.059 -0.066 0.000 1.380 310 L HN 0.767 nan 8.230 nan 0.000 0.425 311 A N 0.455 123.625 122.820 0.583 0.000 2.386 311 A HA 0.746 5.066 4.320 -0.000 0.000 0.311 311 A C -2.061 175.738 177.584 0.357 0.000 1.068 311 A CA -0.358 51.998 52.037 0.531 0.000 0.743 311 A CB 1.513 20.836 19.000 0.538 0.000 1.258 311 A HN 0.581 nan 8.150 nan 0.000 0.429 312 Y N 1.626 121.871 120.300 -0.091 0.000 2.442 312 Y HA 0.524 5.074 4.550 -0.000 0.000 0.344 312 Y C -0.361 174.932 175.900 -1.011 0.000 0.976 312 Y CA -0.947 56.864 58.100 -0.481 0.000 1.040 312 Y CB 1.878 40.001 38.460 -0.561 0.000 1.228 312 Y HN 0.702 nan 8.280 nan 0.000 0.451 313 N N 4.492 122.429 118.700 -1.272 0.000 2.558 313 N HA 0.167 4.907 4.740 -0.000 0.000 0.233 313 N C -1.352 173.942 175.510 -0.361 0.000 1.038 313 N CA -0.287 52.016 53.050 -1.246 0.000 0.934 313 N CB 0.089 38.093 38.487 -0.804 0.000 1.175 313 N HN 0.595 nan 8.380 nan 0.000 0.512 314 C N 2.796 122.002 119.300 -0.157 0.000 2.896 314 C HA 0.192 4.652 4.460 -0.000 0.000 0.499 314 C C 1.133 176.242 174.990 0.199 0.000 1.022 314 C CA -0.682 58.547 59.018 0.353 0.000 1.127 314 C CB -2.369 25.472 27.740 0.168 0.000 1.452 314 C HN 0.687 nan 8.230 nan 0.000 0.580 315 S N 2.677 118.378 115.700 0.001 0.000 2.533 315 S HA 0.141 4.611 4.470 -0.000 0.000 0.282 315 S C -1.385 173.095 174.600 -0.199 0.000 1.304 315 S CA -0.702 57.275 58.200 -0.372 0.000 1.063 315 S CB 0.768 63.343 63.200 -1.042 0.000 0.881 315 S HN 0.433 nan 8.310 nan 0.000 0.493 316 P HA 0.105 nan 4.420 nan 0.000 0.237 316 P C 0.702 177.887 177.300 -0.191 0.000 1.178 316 P CA 0.410 63.467 63.100 -0.070 0.000 0.766 316 P CB 0.177 31.821 31.700 -0.094 0.000 0.876 317 S N -1.263 114.153 115.700 -0.472 0.000 2.607 317 S HA 0.073 4.543 4.470 -0.000 0.000 0.224 317 S C 0.398 174.768 174.600 -0.384 0.000 0.969 317 S CA 0.515 58.422 58.200 -0.489 0.000 0.927 317 S CB -0.542 62.214 63.200 -0.741 0.000 0.772 317 S HN 0.032 nan 8.310 nan 0.000 0.533 318 F N 1.894 121.677 119.950 -0.280 0.000 2.422 318 F HA 0.356 4.883 4.527 -0.000 0.000 0.333 318 F C 0.656 176.327 175.800 -0.215 0.000 1.095 318 F CA -2.382 55.402 58.000 -0.361 0.000 1.038 318 F CB 0.429 38.941 39.000 -0.812 0.000 1.156 318 F HN -0.083 nan 8.300 nan 0.000 0.483 319 N N 2.286 121.030 118.700 0.074 0.000 2.868 319 N HA 0.080 4.820 4.740 -0.000 0.000 0.252 319 N C 0.383 175.900 175.510 0.010 0.000 1.130 319 N CA -0.394 52.676 53.050 0.033 0.000 1.026 319 N CB 0.256 38.712 38.487 -0.052 0.000 1.335 319 N HN 0.560 nan 8.380 nan 0.000 0.516 320 W N 2.113 123.405 121.300 -0.012 0.000 2.290 320 W HA -0.245 4.415 4.660 -0.000 0.000 0.328 320 W C 1.897 178.359 176.519 -0.094 0.000 1.272 320 W CA 1.037 58.341 57.345 -0.068 0.000 1.262 320 W CB -0.148 29.234 29.460 -0.131 0.000 1.151 320 W HN 0.429 nan 8.180 nan 0.000 0.473 321 K N 0.230 120.701 120.400 0.118 0.000 2.442 321 K HA -0.150 4.170 4.320 -0.000 0.000 0.198 321 K C 1.797 178.361 176.600 -0.060 0.000 1.042 321 K CA 0.990 57.288 56.287 0.019 0.000 0.958 321 K CB -0.253 32.246 32.500 -0.002 0.000 0.766 321 K HN 0.174 nan 8.250 nan 0.000 0.474 322 K N 0.033 120.353 120.400 -0.133 0.000 2.400 322 K HA -0.057 4.263 4.320 -0.000 0.000 0.194 322 K C 1.145 177.501 176.600 -0.406 0.000 1.033 322 K CA 0.705 56.829 56.287 -0.271 0.000 1.021 322 K CB 0.318 32.605 32.500 -0.354 0.000 0.808 322 K HN 0.199 nan 8.250 nan 0.000 0.505 323 H N -0.767 118.212 119.070 -0.151 0.000 2.501 323 H HA 0.250 4.806 4.556 -0.000 0.000 0.281 323 H C 0.413 175.646 175.328 -0.158 0.000 0.988 323 H CA 0.270 56.199 56.048 -0.198 0.000 1.232 323 H CB 0.662 30.214 29.762 -0.350 0.000 1.455 323 H HN 0.015 nan 8.280 nan 0.000 0.501 324 L N 1.326 122.542 121.223 -0.011 0.000 2.279 324 L HA 0.285 4.625 4.340 -0.000 0.000 0.262 324 L C -0.394 176.477 176.870 0.001 0.000 1.019 324 L CA -1.282 53.552 54.840 -0.011 0.000 0.823 324 L CB 1.904 43.953 42.059 -0.017 0.000 1.358 324 L HN 0.118 nan 8.230 nan 0.000 0.432 325 D N -2.357 118.046 120.400 0.004 0.000 2.332 325 D HA 0.168 4.807 4.640 -0.000 0.000 0.252 325 D C 0.069 176.374 176.300 0.008 0.000 1.050 325 D CA -0.603 53.398 54.000 0.001 0.000 0.970 325 D CB 0.851 41.649 40.800 -0.003 0.000 1.141 325 D HN 0.352 nan 8.370 nan 0.000 0.485 326 D N 0.115 120.514 120.400 -0.001 0.000 2.221 326 D HA -0.149 4.491 4.640 -0.000 0.000 0.204 326 D C 1.870 178.171 176.300 0.002 0.000 0.982 326 D CA 1.454 55.451 54.000 -0.005 0.000 0.857 326 D CB -0.329 40.463 40.800 -0.014 0.000 0.934 326 D HN 0.544 nan 8.370 nan 0.000 0.475 327 A N 0.468 123.292 122.820 0.006 0.000 1.872 327 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 327 A C 2.391 179.990 177.584 0.025 0.000 1.187 327 A CA 1.769 53.812 52.037 0.010 0.000 0.614 327 A CB -0.729 18.275 19.000 0.006 0.000 0.826 327 A HN 0.190 nan 8.150 nan 0.000 0.442 328 T N 0.441 115.017 114.554 0.036 0.000 2.812 328 T HA -0.040 4.310 4.350 -0.000 0.000 0.264 328 T C 1.808 176.577 174.700 0.115 0.000 1.042 328 T CA 1.351 63.494 62.100 0.072 0.000 1.140 328 T CB -0.417 68.494 68.868 0.073 0.000 0.870 328 T HN 0.394 nan 8.240 nan 0.000 0.445 329 I N 1.615 122.228 120.570 0.072 0.000 2.194 329 I HA -0.245 3.925 4.170 -0.000 0.000 0.246 329 I C 2.895 179.031 176.117 0.031 0.000 1.093 329 I CA 1.323 62.650 61.300 0.045 0.000 1.355 329 I CB -0.483 37.518 38.000 0.001 0.000 1.046 329 I HN 0.211 nan 8.210 nan 0.000 0.413 330 A N 1.343 124.175 122.820 0.021 0.000 2.015 330 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 330 A C 2.230 179.834 177.584 0.032 0.000 1.163 330 A CA 1.715 53.760 52.037 0.013 0.000 0.646 330 A CB -0.378 18.625 19.000 0.005 0.000 0.806 330 A HN 0.602 nan 8.150 nan 0.000 0.448 331 K N -2.706 117.720 120.400 0.044 0.000 2.354 331 K HA 0.197 4.517 4.320 -0.000 0.000 0.194 331 K C 1.489 178.074 176.600 -0.025 0.000 1.038 331 K CA 0.092 56.384 56.287 0.008 0.000 1.052 331 K CB -0.328 32.170 32.500 -0.004 0.000 0.861 331 K HN 0.107 nan 8.250 nan 0.000 0.535 332 F N 3.502 123.374 119.950 -0.130 0.000 2.054 332 F HA -0.353 4.174 4.527 -0.000 0.000 0.294 332 F C 2.376 177.980 175.800 -0.326 0.000 1.126 332 F CA 2.298 60.188 58.000 -0.183 0.000 1.226 332 F CB -0.340 38.607 39.000 -0.087 0.000 0.947 332 F HN 0.099 nan 8.300 nan 0.000 0.509 333 Q N -0.402 119.251 119.800 -0.245 0.000 2.124 333 Q HA -0.263 4.076 4.340 -0.000 0.000 0.202 333 Q C 2.320 177.674 176.000 -1.077 0.000 0.977 333 Q CA 1.821 57.251 55.803 -0.621 0.000 0.850 333 Q CB -0.403 28.108 28.738 -0.378 0.000 0.901 333 Q HN 0.504 nan 8.270 nan 0.000 0.429 334 K N 0.631 120.574 120.400 -0.760 0.000 2.097 334 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 334 K C 1.853 178.172 176.600 -0.468 0.000 1.050 334 K CA 0.967 56.842 56.287 -0.686 0.000 0.938 334 K CB 0.253 32.663 32.500 -0.150 0.000 0.718 334 K HN 0.087 nan 8.250 nan 0.000 0.442 335 E N 1.022 120.985 120.200 -0.395 0.000 2.031 335 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 335 E C 2.168 178.565 176.600 -0.337 0.000 0.994 335 E CA 1.045 57.260 56.400 -0.309 0.000 0.800 335 E CB -0.327 29.191 29.700 -0.303 0.000 0.752 335 E HN 0.342 nan 8.360 nan 0.000 0.447 336 L N 0.735 121.642 121.223 -0.526 0.000 2.081 336 L HA -0.237 4.102 4.340 -0.000 0.000 0.212 336 L C 2.591 179.395 176.870 -0.110 0.000 1.080 336 L CA 1.319 55.934 54.840 -0.375 0.000 0.754 336 L CB -0.642 40.947 42.059 -0.784 0.000 0.893 336 L HN 0.088 nan 8.230 nan 0.000 0.433 337 A N 0.009 122.613 122.820 -0.361 0.000 1.902 337 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 337 A C 2.485 180.039 177.584 -0.050 0.000 1.181 337 A CA 1.616 53.544 52.037 -0.182 0.000 0.623 337 A CB -0.672 18.173 19.000 -0.258 0.000 0.818 337 A HN 0.408 nan 8.150 nan 0.000 0.443 338 A N -1.024 121.742 122.820 -0.089 0.000 2.178 338 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 338 A C 1.831 179.393 177.584 -0.036 0.000 1.157 338 A CA 1.431 53.442 52.037 -0.042 0.000 0.689 338 A CB -0.505 18.461 19.000 -0.057 0.000 0.787 338 A HN 0.534 nan 8.150 nan 0.000 0.465 339 M N -1.590 117.996 119.600 -0.025 0.000 2.484 339 M HA 0.271 4.751 4.480 -0.000 0.000 0.307 339 M C 1.135 177.326 176.300 -0.181 0.000 1.149 339 M CA 0.621 55.898 55.300 -0.037 0.000 0.972 339 M CB 0.678 33.321 32.600 0.072 0.000 1.400 339 M HN 0.529 nan 8.290 nan 0.000 0.508 340 G N 0.681 109.395 108.800 -0.144 0.000 2.176 340 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.232 340 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.232 340 G C -0.153 174.602 174.900 -0.241 0.000 0.986 340 G CA -0.559 44.413 45.100 -0.213 0.000 0.643 340 G HN 0.401 nan 8.290 nan 0.000 0.522 341 F N 1.937 121.892 119.950 0.008 0.000 2.566 341 F HA 0.437 4.963 4.527 -0.000 0.000 0.349 341 F C 1.595 177.425 175.800 0.051 0.000 1.245 341 F CA -0.402 57.625 58.000 0.045 0.000 1.169 341 F CB 0.952 39.937 39.000 -0.025 0.000 1.470 341 F HN -0.154 nan 8.300 nan 0.000 0.634 342 K N 1.726 122.264 120.400 0.230 0.000 2.418 342 K HA 0.014 4.334 4.320 -0.000 0.000 0.195 342 K C -0.112 176.716 176.600 0.379 0.000 1.035 342 K CA 0.449 56.888 56.287 0.253 0.000 1.003 342 K CB 0.034 32.603 32.500 0.115 0.000 0.793 342 K HN 0.367 nan 8.250 nan 0.000 0.494 343 F N 2.043 122.138 119.950 0.242 0.000 2.496 343 F HA 0.268 4.795 4.527 -0.000 0.000 0.341 343 F C -0.916 175.069 175.800 0.309 0.000 1.134 343 F CA -0.800 57.359 58.000 0.264 0.000 0.968 343 F CB 1.066 40.196 39.000 0.217 0.000 1.205 343 F HN -0.174 nan 8.300 nan 0.000 0.436 344 Q N 6.391 126.022 119.800 -0.282 0.000 2.377 344 Q HA 0.690 5.030 4.340 -0.000 0.000 0.271 344 Q C -1.614 174.161 176.000 -0.376 0.000 1.077 344 Q CA -0.974 54.669 55.803 -0.267 0.000 0.820 344 Q CB 3.134 31.784 28.738 -0.146 0.000 1.347 344 Q HN 0.598 nan 8.270 nan 0.000 0.444 345 F N -1.593 118.054 119.950 -0.505 0.000 2.665 345 F HA 0.579 5.106 4.527 -0.000 0.000 0.308 345 F C -1.451 174.154 175.800 -0.325 0.000 1.112 345 F CA -1.255 56.459 58.000 -0.476 0.000 0.972 345 F CB 0.870 39.426 39.000 -0.741 0.000 1.295 345 F HN 0.356 nan 8.300 nan 0.000 0.440 346 I N 3.188 123.694 120.570 -0.106 0.000 2.310 346 I HA 0.148 4.318 4.170 -0.000 0.000 0.287 346 I C 1.204 177.356 176.117 0.059 0.000 1.073 346 I CA -0.265 60.982 61.300 -0.090 0.000 1.216 346 I CB 1.589 39.549 38.000 -0.068 0.000 1.415 346 I HN 0.987 nan 8.210 nan 0.000 0.480 347 T N 3.987 118.570 114.554 0.048 0.000 2.624 347 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 347 T C 1.142 176.002 174.700 0.268 0.000 1.041 347 T CA 1.319 63.578 62.100 0.265 0.000 1.159 347 T CB -0.241 68.770 68.868 0.238 0.000 0.863 347 T HN 0.522 nan 8.240 nan 0.000 0.434 348 L N 0.849 122.125 121.223 0.090 0.000 2.848 348 L HA 0.550 4.890 4.340 -0.000 0.000 0.240 348 L C 2.591 179.592 176.870 0.218 0.000 1.232 348 L CA -0.032 54.853 54.840 0.074 0.000 1.031 348 L CB -0.557 41.362 42.059 -0.233 0.000 1.338 348 L HN 0.313 nan 8.230 nan 0.000 0.509 349 A N 1.029 123.964 122.820 0.192 0.000 1.883 349 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 349 A C 2.345 180.043 177.584 0.190 0.000 1.186 349 A CA 2.035 54.173 52.037 0.169 0.000 0.624 349 A CB -0.777 18.297 19.000 0.123 0.000 0.822 349 A HN 0.478 nan 8.150 nan 0.000 0.444 350 G N -1.462 107.460 108.800 0.203 0.000 2.402 350 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 350 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 350 G C 1.469 176.479 174.900 0.184 0.000 1.162 350 G CA 1.075 46.284 45.100 0.181 0.000 0.777 350 G HN 0.528 nan 8.290 nan 0.000 0.539 351 F N 1.081 121.071 119.950 0.067 0.000 2.095 351 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 351 F C 2.687 178.441 175.800 -0.076 0.000 1.104 351 F CA 1.977 59.979 58.000 0.004 0.000 1.232 351 F CB -0.177 38.793 39.000 -0.050 0.000 0.987 351 F HN 0.170 nan 8.300 nan 0.000 0.475 352 H N -0.157 118.998 119.070 0.142 0.000 2.363 352 H HA 0.055 4.611 4.556 -0.000 0.000 0.301 352 H C 2.392 177.731 175.328 0.017 0.000 1.074 352 H CA 1.227 57.288 56.048 0.021 0.000 1.354 352 H CB -0.778 29.043 29.762 0.098 0.000 1.397 352 H HN 0.422 nan 8.280 nan 0.000 0.516 353 A N 1.189 124.101 122.820 0.153 0.000 1.902 353 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 353 A C 2.594 180.230 177.584 0.087 0.000 1.181 353 A CA 1.209 53.325 52.037 0.131 0.000 0.623 353 A CB -0.840 18.224 19.000 0.108 0.000 0.818 353 A HN 0.368 nan 8.150 nan 0.000 0.443 354 L N -0.497 120.737 121.223 0.019 0.000 2.044 354 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 354 L C 2.246 179.072 176.870 -0.072 0.000 1.075 354 L CA 1.599 56.427 54.840 -0.020 0.000 0.747 354 L CB -0.411 41.634 42.059 -0.023 0.000 0.903 354 L HN 0.392 nan 8.230 nan 0.000 0.435 355 N N -0.923 117.657 118.700 -0.201 0.000 2.106 355 N HA -0.251 4.489 4.740 -0.000 0.000 0.188 355 N C 1.826 177.328 175.510 -0.013 0.000 1.029 355 N CA 1.736 54.661 53.050 -0.208 0.000 0.848 355 N CB -0.337 37.825 38.487 -0.542 0.000 1.007 355 N HN 0.391 nan 8.380 nan 0.000 0.423 356 Y N 2.580 122.858 120.300 -0.036 0.000 2.114 356 Y HA -0.235 4.314 4.550 -0.000 0.000 0.284 356 Y C 2.822 178.786 175.900 0.108 0.000 1.143 356 Y CA 2.013 60.149 58.100 0.061 0.000 1.135 356 Y CB -0.751 37.738 38.460 0.047 0.000 0.980 356 Y HN 0.102 nan 8.280 nan 0.000 0.499 357 S N -0.124 115.536 115.700 -0.066 0.000 2.374 357 S HA -0.320 4.150 4.470 -0.000 0.000 0.227 357 S C 2.017 176.532 174.600 -0.142 0.000 1.037 357 S CA 1.833 59.958 58.200 -0.124 0.000 1.024 357 S CB -0.815 62.389 63.200 0.007 0.000 0.861 357 S HN 0.546 nan 8.310 nan 0.000 0.456 358 M N 0.878 120.434 119.600 -0.075 0.000 2.236 358 M HA 0.244 4.724 4.480 -0.000 0.000 0.266 358 M C 1.684 177.951 176.300 -0.056 0.000 1.070 358 M CA 0.793 56.061 55.300 -0.053 0.000 1.137 358 M CB -1.087 31.499 32.600 -0.023 0.000 1.378 358 M HN 0.397 nan 8.290 nan 0.000 0.426 359 F N 0.605 120.461 119.950 -0.157 0.000 2.102 359 F HA -0.183 4.343 4.527 -0.000 0.000 0.298 359 F C 1.921 177.648 175.800 -0.122 0.000 1.105 359 F CA 2.372 60.304 58.000 -0.112 0.000 1.239 359 F CB -0.726 38.202 39.000 -0.119 0.000 0.991 359 F HN 0.316 nan 8.300 nan 0.000 0.474 360 D N 0.206 120.438 120.400 -0.279 0.000 2.092 360 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 360 D C 2.173 178.371 176.300 -0.170 0.000 0.994 360 D CA 1.660 55.486 54.000 -0.289 0.000 0.828 360 D CB -0.416 40.112 40.800 -0.453 0.000 0.963 360 D HN 0.300 nan 8.370 nan 0.000 0.450 361 L N 0.543 121.680 121.223 -0.142 0.000 1.994 361 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 361 L C 2.211 179.058 176.870 -0.039 0.000 1.071 361 L CA 2.393 57.196 54.840 -0.062 0.000 0.745 361 L CB -1.176 40.854 42.059 -0.049 0.000 0.892 361 L HN 0.088 nan 8.230 nan 0.000 0.431 362 A N -1.500 121.262 122.820 -0.096 0.000 1.940 362 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 362 A C 2.311 179.848 177.584 -0.077 0.000 1.176 362 A CA 1.965 53.969 52.037 -0.056 0.000 0.631 362 A CB -1.243 17.704 19.000 -0.089 0.000 0.814 362 A HN 0.675 nan 8.150 nan 0.000 0.446 363 Y N 0.575 120.654 120.300 -0.369 0.000 2.114 363 Y HA -0.044 4.505 4.550 -0.000 0.000 0.284 363 Y C 2.532 178.344 175.900 -0.146 0.000 1.143 363 Y CA 1.701 59.584 58.100 -0.361 0.000 1.135 363 Y CB -0.841 37.261 38.460 -0.597 0.000 0.980 363 Y HN 0.230 nan 8.280 nan 0.000 0.499 364 G N -1.118 107.680 108.800 -0.004 0.000 2.440 364 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.218 364 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.218 364 G C 1.578 176.462 174.900 -0.026 0.000 1.154 364 G CA 1.085 46.179 45.100 -0.009 0.000 0.767 364 G HN 0.572 nan 8.290 nan 0.000 0.552 365 Y N 2.074 122.308 120.300 -0.111 0.000 2.181 365 Y HA -0.017 4.533 4.550 -0.000 0.000 0.288 365 Y C 2.880 178.702 175.900 -0.129 0.000 1.146 365 Y CA 1.188 59.238 58.100 -0.084 0.000 1.164 365 Y CB -0.442 37.983 38.460 -0.057 0.000 0.982 365 Y HN 0.246 nan 8.280 nan 0.000 0.515 366 A N -0.166 122.555 122.820 -0.165 0.000 1.972 366 A HA -0.174 4.145 4.320 -0.000 0.000 0.219 366 A C 2.011 179.412 177.584 -0.305 0.000 1.169 366 A CA 1.733 53.607 52.037 -0.272 0.000 0.635 366 A CB -0.366 18.483 19.000 -0.252 0.000 0.810 366 A HN 0.552 nan 8.150 nan 0.000 0.446 367 Q N -0.422 119.187 119.800 -0.319 0.000 2.107 367 Q HA 0.011 4.351 4.340 -0.000 0.000 0.195 367 Q C 0.506 176.402 176.000 -0.173 0.000 0.964 367 Q CA 1.500 57.148 55.803 -0.258 0.000 0.833 367 Q CB -0.478 28.087 28.738 -0.288 0.000 0.910 367 Q HN 0.864 nan 8.270 nan 0.000 0.465 368 N N 0.073 118.691 118.700 -0.137 0.000 2.291 368 N HA 0.114 4.853 4.740 -0.000 0.000 0.244 368 N C -0.438 175.025 175.510 -0.078 0.000 1.216 368 N CA -0.141 52.858 53.050 -0.085 0.000 0.879 368 N CB 0.916 39.384 38.487 -0.031 0.000 1.167 368 N HN -0.051 nan 8.380 nan 0.000 0.515 369 Q N -0.018 119.668 119.800 -0.190 0.000 2.174 369 Q HA -0.322 4.017 4.340 -0.000 0.000 0.427 369 Q C 1.250 177.326 176.000 0.127 0.000 0.692 369 Q CA 1.850 57.510 55.803 -0.239 0.000 0.909 369 Q CB -0.920 27.676 28.738 -0.237 0.000 3.026 369 Q HN 0.154 nan 8.270 nan 0.000 0.891 370 M N -0.173 119.506 119.600 0.132 0.000 2.195 370 M HA -0.149 4.331 4.480 -0.000 0.000 0.260 370 M C 2.048 178.455 176.300 0.179 0.000 1.066 370 M CA 2.195 57.614 55.300 0.198 0.000 1.089 370 M CB -1.429 31.251 32.600 0.133 0.000 1.377 370 M HN 0.451 nan 8.290 nan 0.000 0.411 371 S N 0.902 116.667 115.700 0.108 0.000 2.374 371 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 371 S C 2.093 176.749 174.600 0.094 0.000 1.037 371 S CA 1.480 59.729 58.200 0.083 0.000 1.024 371 S CB -0.430 62.797 63.200 0.046 0.000 0.861 371 S HN 0.622 nan 8.310 nan 0.000 0.456 372 A N 0.050 122.942 122.820 0.120 0.000 1.933 372 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 372 A C 1.977 179.629 177.584 0.114 0.000 1.175 372 A CA 1.565 53.671 52.037 0.115 0.000 0.628 372 A CB -0.786 18.302 19.000 0.146 0.000 0.814 372 A HN 0.601 nan 8.150 nan 0.000 0.444 373 Y N 0.314 120.655 120.300 0.068 0.000 2.243 373 Y HA -0.076 4.474 4.550 -0.000 0.000 0.293 373 Y C 2.318 178.234 175.900 0.026 0.000 1.124 373 Y CA 1.504 59.617 58.100 0.021 0.000 1.159 373 Y CB -0.172 38.292 38.460 0.006 0.000 1.008 373 Y HN 0.054 nan 8.280 nan 0.000 0.527 374 V N 0.656 120.607 119.914 0.062 0.000 2.469 374 V HA -0.320 3.799 4.120 -0.000 0.000 0.251 374 V C 2.108 178.160 176.094 -0.070 0.000 1.064 374 V CA 2.270 64.577 62.300 0.012 0.000 1.066 374 V CB -0.623 31.252 31.823 0.086 0.000 0.667 374 V HN 0.430 nan 8.190 nan 0.000 0.461 375 E N -0.280 119.884 120.200 -0.060 0.000 2.077 375 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 375 E C 2.138 178.662 176.600 -0.125 0.000 0.989 375 E CA 1.451 57.817 56.400 -0.058 0.000 0.800 375 E CB -0.208 29.477 29.700 -0.026 0.000 0.746 375 E HN 0.469 nan 8.360 nan 0.000 0.452 376 L N 1.260 122.340 121.223 -0.239 0.000 2.027 376 L HA -0.203 4.137 4.340 -0.000 0.000 0.206 376 L C 2.394 179.062 176.870 -0.336 0.000 1.074 376 L CA 1.866 56.527 54.840 -0.299 0.000 0.745 376 L CB -0.559 41.255 42.059 -0.408 0.000 0.898 376 L HN 0.057 nan 8.230 nan 0.000 0.433 377 Q N -0.872 118.651 119.800 -0.461 0.000 2.096 377 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 377 Q C 1.974 177.817 176.000 -0.261 0.000 0.982 377 Q CA 1.789 57.358 55.803 -0.390 0.000 0.850 377 Q CB -0.039 28.525 28.738 -0.290 0.000 0.901 377 Q HN 0.535 nan 8.270 nan 0.000 0.422 378 E N 0.419 120.589 120.200 -0.049 0.000 2.077 378 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 378 E C 2.046 178.686 176.600 0.066 0.000 0.989 378 E CA 0.937 57.416 56.400 0.132 0.000 0.800 378 E CB -0.118 29.637 29.700 0.092 0.000 0.746 378 E HN 0.394 nan 8.360 nan 0.000 0.452 379 R N 0.629 121.107 120.500 -0.038 0.000 2.096 379 R HA -0.104 4.235 4.340 -0.000 0.000 0.235 379 R C 2.273 178.522 176.300 -0.086 0.000 1.127 379 R CA 1.047 57.113 56.100 -0.056 0.000 0.968 379 R CB -0.151 30.093 30.300 -0.093 0.000 0.861 379 R HN 0.290 nan 8.270 nan 0.000 0.440 380 E N -0.148 119.966 120.200 -0.143 0.000 2.077 380 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 380 E C 1.776 178.416 176.600 0.066 0.000 0.989 380 E CA 1.180 57.503 56.400 -0.128 0.000 0.800 380 E CB -0.116 29.535 29.700 -0.081 0.000 0.746 380 E HN 0.184 nan 8.360 nan 0.000 0.452 381 F N 0.904 120.905 119.950 0.084 0.000 2.095 381 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 381 F C 2.428 178.264 175.800 0.060 0.000 1.104 381 F CA 1.143 59.191 58.000 0.079 0.000 1.232 381 F CB -0.944 38.066 39.000 0.017 0.000 0.987 381 F HN 0.004 nan 8.300 nan 0.000 0.475 382 A N -0.089 122.862 122.820 0.218 0.000 1.902 382 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 382 A C 2.368 180.007 177.584 0.091 0.000 1.181 382 A CA 1.722 53.829 52.037 0.117 0.000 0.623 382 A CB -1.328 17.709 19.000 0.063 0.000 0.818 382 A HN 0.289 nan 8.150 nan 0.000 0.443 383 A N -0.213 122.643 122.820 0.059 0.000 2.178 383 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 383 A C 1.712 179.395 177.584 0.165 0.000 1.157 383 A CA 1.315 53.374 52.037 0.038 0.000 0.689 383 A CB -0.527 18.375 19.000 -0.163 0.000 0.787 383 A HN 0.680 nan 8.150 nan 0.000 0.465 384 E N 0.246 120.581 120.200 0.225 0.000 2.204 384 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 384 E C 1.762 178.452 176.600 0.150 0.000 0.990 384 E CA 1.262 57.800 56.400 0.230 0.000 0.821 384 E CB -0.161 29.681 29.700 0.237 0.000 0.750 384 E HN 0.987 nan 8.360 nan 0.000 0.477 385 E N 0.747 121.016 120.200 0.114 0.000 2.427 385 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 385 E C 1.704 178.346 176.600 0.070 0.000 1.028 385 E CA 0.363 56.810 56.400 0.078 0.000 0.864 385 E CB 0.016 29.750 29.700 0.058 0.000 0.813 385 E HN 0.108 nan 8.360 nan 0.000 0.514 386 R N -0.192 120.358 120.500 0.083 0.000 2.312 386 R HA 0.146 4.485 4.340 -0.000 0.000 0.205 386 R C 0.953 177.306 176.300 0.089 0.000 0.904 386 R CA 0.579 56.720 56.100 0.069 0.000 1.052 386 R CB 0.828 31.161 30.300 0.056 0.000 1.014 386 R HN 0.408 nan 8.270 nan 0.000 0.503 387 G N -0.090 108.782 108.800 0.120 0.000 2.255 387 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.196 387 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.196 387 G C -0.215 174.787 174.900 0.171 0.000 0.998 387 G CA -0.472 44.701 45.100 0.121 0.000 0.656 387 G HN 0.282 nan 8.290 nan 0.000 0.490 388 Y N 2.746 123.084 120.300 0.064 0.000 2.811 388 Y HA 0.330 4.879 4.550 -0.000 0.000 0.334 388 Y C 1.771 177.720 175.900 0.082 0.000 1.247 388 Y CA 1.882 60.024 58.100 0.070 0.000 1.526 388 Y CB 1.139 39.632 38.460 0.055 0.000 1.284 388 Y HN 0.350 nan 8.280 nan 0.000 0.586 389 T N 0.516 114.817 114.554 -0.423 0.000 3.041 389 T HA 0.273 4.623 4.350 -0.000 0.000 0.276 389 T C 1.404 175.843 174.700 -0.434 0.000 0.948 389 T CA 0.207 62.135 62.100 -0.286 0.000 0.885 389 T CB -0.248 68.558 68.868 -0.102 0.000 1.175 389 T HN 0.585 nan 8.240 nan 0.000 0.529 390 A N 1.768 124.065 122.820 -0.871 0.000 2.216 390 A HA 0.096 4.416 4.320 -0.000 0.000 0.214 390 A C 2.233 179.664 177.584 -0.256 0.000 1.160 390 A CA 1.527 53.255 52.037 -0.515 0.000 0.725 390 A CB -1.316 17.413 19.000 -0.451 0.000 0.784 390 A HN 0.518 nan 8.150 nan 0.000 0.472 391 T N 0.698 115.121 114.554 -0.220 0.000 2.759 391 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 391 T C 0.935 175.589 174.700 -0.077 0.000 1.042 391 T CA 1.328 63.436 62.100 0.013 0.000 1.140 391 T CB -0.168 68.760 68.868 0.101 0.000 0.864 391 T HN 0.509 nan 8.240 nan 0.000 0.455 392 K N 2.721 123.026 120.400 -0.158 0.000 2.222 392 K HA 0.126 4.446 4.320 -0.000 0.000 0.243 392 K C 1.159 177.552 176.600 -0.346 0.000 1.160 392 K CA -0.207 55.845 56.287 -0.392 0.000 1.090 392 K CB 0.016 32.400 32.500 -0.194 0.000 1.694 392 K HN 0.673 nan 8.250 nan 0.000 0.361 393 H N 0.478 119.432 119.070 -0.194 0.000 2.426 393 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 393 H C 0.914 176.170 175.328 -0.120 0.000 1.107 393 H CA 0.805 56.773 56.048 -0.134 0.000 1.298 393 H CB 0.240 29.941 29.762 -0.101 0.000 1.377 393 H HN 0.380 nan 8.280 nan 0.000 0.519 394 Q N 1.654 121.435 119.800 -0.032 0.000 1.993 394 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 394 Q C 2.678 178.670 176.000 -0.014 0.000 0.984 394 Q CA 2.040 57.850 55.803 0.012 0.000 0.837 394 Q CB -0.393 28.314 28.738 -0.053 0.000 0.902 394 Q HN 0.734 nan 8.270 nan 0.000 0.423 395 R N 0.667 121.132 120.500 -0.057 0.000 2.115 395 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 395 R C 1.983 178.262 176.300 -0.035 0.000 1.111 395 R CA 1.426 57.508 56.100 -0.029 0.000 0.976 395 R CB -0.370 29.905 30.300 -0.042 0.000 0.870 395 R HN 0.102 nan 8.270 nan 0.000 0.445 396 E N 1.181 121.348 120.200 -0.056 0.000 2.118 396 E HA -0.141 4.208 4.350 -0.000 0.000 0.195 396 E C 1.496 178.066 176.600 -0.051 0.000 0.992 396 E CA 1.260 57.619 56.400 -0.068 0.000 0.804 396 E CB -0.020 29.638 29.700 -0.071 0.000 0.741 396 E HN 0.216 nan 8.360 nan 0.000 0.458 397 V N -0.741 119.165 119.914 -0.014 0.000 3.514 397 V HA 0.303 4.422 4.120 -0.000 0.000 0.301 397 V C 0.950 177.073 176.094 0.048 0.000 1.346 397 V CA 0.910 63.209 62.300 -0.001 0.000 1.156 397 V CB -0.177 31.645 31.823 -0.003 0.000 1.029 397 V HN 0.537 nan 8.190 nan 0.000 0.428 398 G N -0.248 108.594 108.800 0.069 0.000 2.141 398 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.231 398 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.231 398 G C 0.986 176.067 174.900 0.301 0.000 0.984 398 G CA 0.429 45.650 45.100 0.202 0.000 0.660 398 G HN 1.074 nan 8.290 nan 0.000 0.525 399 A N 0.125 123.040 122.820 0.158 0.000 1.940 399 A HA 0.246 4.566 4.320 -0.000 0.000 0.219 399 A C 2.733 180.402 177.584 0.143 0.000 1.176 399 A CA 2.443 54.560 52.037 0.134 0.000 0.631 399 A CB -0.841 18.190 19.000 0.052 0.000 0.814 399 A HN 1.635 nan 8.150 nan 0.000 0.446 400 G N -2.353 106.513 108.800 0.110 0.000 2.448 400 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.218 400 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.218 400 G C 1.494 176.446 174.900 0.086 0.000 1.135 400 G CA 1.117 46.263 45.100 0.076 0.000 0.784 400 G HN 0.571 nan 8.290 nan 0.000 0.543 401 Y N 0.635 120.938 120.300 0.005 0.000 2.200 401 Y HA 0.061 4.611 4.550 -0.000 0.000 0.290 401 Y C 2.166 177.963 175.900 -0.171 0.000 1.137 401 Y CA 1.056 59.096 58.100 -0.101 0.000 1.163 401 Y CB -0.219 38.149 38.460 -0.153 0.000 0.988 401 Y HN 0.158 nan 8.280 nan 0.000 0.518 402 F N 0.247 120.169 119.950 -0.045 0.000 2.407 402 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 402 F C 2.058 177.782 175.800 -0.127 0.000 1.097 402 F CA 1.303 59.231 58.000 -0.120 0.000 1.422 402 F CB -0.343 38.651 39.000 -0.010 0.000 1.067 402 F HN 0.045 nan 8.300 nan 0.000 0.539 403 D N -0.256 120.172 120.400 0.046 0.000 2.144 403 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 403 D C 2.342 178.599 176.300 -0.072 0.000 0.978 403 D CA 0.764 54.766 54.000 0.003 0.000 0.833 403 D CB -0.132 40.675 40.800 0.012 0.000 0.961 403 D HN -0.015 nan 8.370 nan 0.000 0.470 404 R N 0.852 121.262 120.500 -0.150 0.000 2.073 404 R HA -0.004 4.336 4.340 -0.000 0.000 0.234 404 R C 2.259 178.418 176.300 -0.235 0.000 1.134 404 R CA 0.953 56.935 56.100 -0.196 0.000 0.952 404 R CB -0.835 29.307 30.300 -0.263 0.000 0.850 404 R HN 0.197 nan 8.270 nan 0.000 0.433 405 I N 0.205 120.564 120.570 -0.351 0.000 2.163 405 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 405 I C 2.315 178.352 176.117 -0.134 0.000 1.085 405 I CA 1.479 62.605 61.300 -0.290 0.000 1.347 405 I CB -0.552 37.227 38.000 -0.368 0.000 1.044 405 I HN 0.286 nan 8.210 nan 0.000 0.408 406 A N 1.018 123.791 122.820 -0.078 0.000 1.883 406 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 406 A C 2.411 179.972 177.584 -0.039 0.000 1.186 406 A CA 2.683 54.702 52.037 -0.030 0.000 0.624 406 A CB -1.335 17.666 19.000 0.002 0.000 0.822 406 A HN 0.549 nan 8.150 nan 0.000 0.444 407 T N -3.732 110.792 114.554 -0.049 0.000 3.007 407 T HA -0.063 4.287 4.350 -0.000 0.000 0.270 407 T C 1.616 176.288 174.700 -0.047 0.000 1.107 407 T CA 1.825 63.900 62.100 -0.041 0.000 1.118 407 T CB -0.624 68.220 68.868 -0.039 0.000 0.889 407 T HN 0.325 nan 8.240 nan 0.000 0.506 408 T N 1.512 116.026 114.554 -0.066 0.000 2.896 408 T HA 0.070 4.419 4.350 -0.000 0.000 0.263 408 T C 2.072 176.744 174.700 -0.047 0.000 1.050 408 T CA 0.790 62.852 62.100 -0.063 0.000 1.140 408 T CB -0.319 68.496 68.868 -0.090 0.000 0.877 408 T HN 0.253 nan 8.240 nan 0.000 0.457 409 V N 1.182 121.069 119.914 -0.045 0.000 2.548 409 V HA 0.024 4.144 4.120 -0.000 0.000 0.249 409 V C 0.642 176.723 176.094 -0.022 0.000 1.055 409 V CA 1.134 63.416 62.300 -0.030 0.000 1.065 409 V CB -0.141 31.668 31.823 -0.024 0.000 0.681 409 V HN 0.475 nan 8.190 nan 0.000 0.462 410 D N -1.173 119.214 120.400 -0.022 0.000 2.318 410 D HA 0.172 4.812 4.640 -0.000 0.000 0.233 410 D C -2.040 174.250 176.300 -0.017 0.000 1.348 410 D CA -1.419 52.572 54.000 -0.016 0.000 0.983 410 D CB 1.681 42.474 40.800 -0.011 0.000 1.416 410 D HN 0.024 nan 8.370 nan 0.000 0.558 411 P HA -0.078 nan 4.420 nan 0.000 0.222 411 P C 0.361 177.653 177.300 -0.012 0.000 1.147 411 P CA 0.618 63.708 63.100 -0.017 0.000 0.790 411 P CB 0.403 32.093 31.700 -0.016 0.000 0.780 412 N N -0.373 118.321 118.700 -0.010 0.000 2.314 412 N HA -0.001 4.739 4.740 -0.000 0.000 0.200 412 N C 0.485 175.991 175.510 -0.006 0.000 1.135 412 N CA 0.155 53.201 53.050 -0.007 0.000 0.835 412 N CB -0.123 38.360 38.487 -0.006 0.000 0.989 412 N HN 0.075 nan 8.380 nan 0.000 0.478 413 S N 1.216 116.912 115.700 -0.007 0.000 2.544 413 S HA 0.014 4.484 4.470 -0.000 0.000 0.290 413 S C 1.176 175.773 174.600 -0.004 0.000 1.276 413 S CA -0.444 57.753 58.200 -0.005 0.000 1.075 413 S CB 0.291 63.488 63.200 -0.006 0.000 0.849 413 S HN 0.361 nan 8.310 nan 0.000 0.494 414 S N 2.624 118.323 115.700 -0.002 0.000 2.679 414 S HA 0.142 4.612 4.470 -0.000 0.000 0.233 414 S C 0.700 175.300 174.600 -0.000 0.000 0.951 414 S CA 0.052 58.251 58.200 -0.001 0.000 0.973 414 S CB -0.381 62.818 63.200 -0.001 0.000 0.778 414 S HN 0.890 nan 8.310 nan 0.000 0.477 415 T N -0.961 113.593 114.554 -0.000 0.000 3.415 415 T HA 0.275 4.625 4.350 -0.000 0.000 0.282 415 T C 0.334 175.035 174.700 0.003 0.000 1.007 415 T CA -0.299 61.802 62.100 0.001 0.000 0.958 415 T CB -0.379 68.489 68.868 -0.000 0.000 1.171 415 T HN 0.383 nan 8.240 nan 0.000 0.500 416 T N -0.829 113.727 114.554 0.004 0.000 2.860 416 T HA 0.689 5.039 4.350 -0.000 0.000 0.299 416 T C 1.516 176.221 174.700 0.008 0.000 1.045 416 T CA -0.233 61.871 62.100 0.007 0.000 1.071 416 T CB 1.429 70.299 68.868 0.004 0.000 0.985 416 T HN 0.274 nan 8.240 nan 0.000 0.537 417 A N 1.108 123.936 122.820 0.014 0.000 1.887 417 A HA 0.256 4.576 4.320 -0.000 0.000 0.210 417 A C 2.276 179.865 177.584 0.008 0.000 1.221 417 A CA 0.180 52.224 52.037 0.011 0.000 0.635 417 A CB -0.783 18.227 19.000 0.016 0.000 0.881 417 A HN 0.819 nan 8.150 nan 0.000 0.456 418 L N 0.437 121.666 121.223 0.010 0.000 2.131 418 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 418 L C 0.545 177.418 176.870 0.005 0.000 1.092 418 L CA 0.704 55.546 54.840 0.004 0.000 0.759 418 L CB -0.805 41.257 42.059 0.005 0.000 0.903 418 L HN 0.195 nan 8.230 nan 0.000 0.435 419 T N 0.555 115.114 114.554 0.007 0.000 2.769 419 T HA 0.338 4.688 4.350 -0.000 0.000 0.293 419 T C 0.977 175.683 174.700 0.010 0.000 0.931 419 T CA 0.750 62.855 62.100 0.009 0.000 1.139 419 T CB 0.813 69.685 68.868 0.007 0.000 0.881 419 T HN 0.573 nan 8.240 nan 0.000 0.532 420 G N 3.115 111.924 108.800 0.014 0.000 2.176 420 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.232 420 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.232 420 G C 0.385 175.297 174.900 0.020 0.000 0.986 420 G CA 0.002 45.112 45.100 0.017 0.000 0.643 420 G HN 1.065 nan 8.290 nan 0.000 0.522 421 S N -0.146 115.564 115.700 0.017 0.000 2.601 421 S HA 0.555 5.025 4.470 -0.000 0.000 0.271 421 S C 1.691 176.310 174.600 0.031 0.000 1.305 421 S CA 0.925 59.134 58.200 0.015 0.000 1.022 421 S CB 1.507 64.704 63.200 -0.004 0.000 0.940 421 S HN 1.303 nan 8.310 nan 0.000 0.525 422 T N -1.625 112.955 114.554 0.043 0.000 2.995 422 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 422 T C 1.405 176.177 174.700 0.119 0.000 1.091 422 T CA 1.137 63.292 62.100 0.093 0.000 1.128 422 T CB -0.585 68.355 68.868 0.121 0.000 0.891 422 T HN 0.812 nan 8.240 nan 0.000 0.492 423 E N 1.446 121.628 120.200 -0.031 0.000 2.077 423 E HA -0.217 4.132 4.350 -0.000 0.000 0.193 423 E C 2.263 178.885 176.600 0.036 0.000 0.989 423 E CA 1.284 57.563 56.400 -0.202 0.000 0.800 423 E CB -0.206 29.258 29.700 -0.394 0.000 0.746 423 E HN 0.777 nan 8.360 nan 0.000 0.452 424 E N -0.733 119.484 120.200 0.029 0.000 2.106 424 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 424 E C 1.575 178.229 176.600 0.090 0.000 0.984 424 E CA 1.259 57.691 56.400 0.053 0.000 0.806 424 E CB -0.143 29.574 29.700 0.029 0.000 0.750 424 E HN 0.315 nan 8.360 nan 0.000 0.458 425 G N -0.603 108.260 108.800 0.105 0.000 3.233 425 G HA2 0.023 3.983 3.960 -0.000 0.000 0.234 425 G HA3 0.023 3.983 3.960 -0.000 0.000 0.234 425 G C 0.896 175.870 174.900 0.125 0.000 1.137 425 G CA -0.158 45.000 45.100 0.097 0.000 0.763 425 G HN 0.170 nan 8.290 nan 0.000 0.549 426 Q N -1.074 118.865 119.800 0.232 0.000 2.126 426 Q HA 0.307 4.647 4.340 -0.000 0.000 0.233 426 Q C -0.642 175.428 176.000 0.117 0.000 0.788 426 Q CA -0.150 55.771 55.803 0.198 0.000 0.968 426 Q CB 1.131 30.035 28.738 0.277 0.000 1.163 426 Q HN 0.347 nan 8.270 nan 0.000 0.471 427 F N 0.000 119.976 119.950 0.043 0.000 2.286 427 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 427 F CA 0.000 58.041 58.000 0.068 0.000 1.383 427 F CB 0.000 39.053 39.000 0.089 0.000 1.145 427 F HN 0.000 nan 8.300 nan 0.000 0.574