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_B 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 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 S N 0.753 116.450 115.700 -0.005 0.000 2.558 2 S HA 0.535 5.005 4.470 0.000 0.000 0.277 2 S C 0.321 174.918 174.600 -0.006 0.000 1.143 2 S CA 0.254 58.451 58.200 -0.005 0.000 0.865 2 S CB 1.465 64.662 63.200 -0.005 0.000 1.102 2 S HN 1.874 nan 8.310 nan 0.000 0.454 3 V N 1.523 121.433 119.914 -0.006 0.000 3.647 3 V HA 0.477 4.598 4.120 0.000 0.000 0.279 3 V C 0.387 176.476 176.094 -0.009 0.000 1.314 3 V CA -0.036 62.260 62.300 -0.008 0.000 1.125 3 V CB 0.133 31.952 31.823 -0.007 0.000 0.907 3 V HN 0.543 nan 8.190 nan 0.000 0.434 4 V N 2.932 122.840 119.914 -0.009 0.000 2.529 4 V HA 0.523 4.643 4.120 0.000 0.000 0.292 4 V C 1.697 177.782 176.094 -0.015 0.000 1.028 4 V CA 1.284 63.577 62.300 -0.011 0.000 1.074 4 V CB -0.188 31.629 31.823 -0.010 0.000 0.958 4 V HN 0.922 nan 8.190 nan 0.000 0.481 5 G N 3.693 112.483 108.800 -0.018 0.000 2.155 5 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 5 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 5 G C 0.323 175.212 174.900 -0.019 0.000 0.983 5 G CA 0.239 45.325 45.100 -0.023 0.000 0.676 5 G HN 0.764 nan 8.290 nan 0.000 0.528 6 T N 2.488 117.033 114.554 -0.015 0.000 2.934 6 T HA 0.393 4.743 4.350 0.000 0.000 0.306 6 T C -1.515 173.175 174.700 -0.015 0.000 1.042 6 T CA 0.111 62.203 62.100 -0.014 0.000 1.145 6 T CB 1.021 69.882 68.868 -0.013 0.000 0.982 6 T HN 0.211 nan 8.240 nan 0.000 0.544 7 P HA 0.218 nan 4.420 nan 0.000 0.271 7 P C 0.022 177.307 177.300 -0.025 0.000 1.218 7 P CA -0.431 62.658 63.100 -0.018 0.000 0.780 7 P CB 0.566 32.255 31.700 -0.017 0.000 0.901 8 K N 0.667 121.049 120.400 -0.031 0.000 2.180 8 K HA 0.282 4.602 4.320 0.000 0.000 0.251 8 K C 0.669 177.233 176.600 -0.059 0.000 1.014 8 K CA -0.331 55.929 56.287 -0.044 0.000 0.913 8 K CB 0.260 32.727 32.500 -0.054 0.000 1.008 8 K HN 0.542 nan 8.250 nan 0.000 0.490 9 S N 0.150 115.811 115.700 -0.066 0.000 2.617 9 S HA 0.247 4.717 4.470 0.000 0.000 0.269 9 S C 1.111 175.645 174.600 -0.111 0.000 1.292 9 S CA -0.319 57.838 58.200 -0.072 0.000 1.010 9 S CB 1.595 64.759 63.200 -0.059 0.000 0.944 9 S HN 0.646 nan 8.310 nan 0.000 0.536 10 A N 1.241 123.995 122.820 -0.110 0.000 1.978 10 A HA -0.080 4.240 4.320 0.000 0.000 0.220 10 A C 1.946 179.418 177.584 -0.187 0.000 1.170 10 A CA 1.797 53.740 52.037 -0.156 0.000 0.636 10 A CB -1.078 17.857 19.000 -0.108 0.000 0.810 10 A HN 0.885 nan 8.150 nan 0.000 0.448 11 E N 0.192 120.316 120.200 -0.127 0.000 2.051 11 E HA -0.194 4.156 4.350 0.000 0.000 0.192 11 E C 2.215 178.735 176.600 -0.133 0.000 0.991 11 E CA 1.668 58.002 56.400 -0.111 0.000 0.799 11 E CB -0.380 29.280 29.700 -0.068 0.000 0.748 11 E HN 0.780 nan 8.360 nan 0.000 0.449 12 Q N 0.029 119.753 119.800 -0.126 0.000 2.084 12 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 12 Q C 2.322 178.205 176.000 -0.195 0.000 0.978 12 Q CA 1.219 56.952 55.803 -0.117 0.000 0.844 12 Q CB -0.234 28.453 28.738 -0.086 0.000 0.898 12 Q HN 0.327 nan 8.270 nan 0.000 0.426 13 I N 0.577 120.962 120.570 -0.309 0.000 2.127 13 I HA -0.316 3.854 4.170 0.000 0.000 0.241 13 I C 2.605 178.211 176.117 -0.851 0.000 1.075 13 I CA 1.279 62.228 61.300 -0.585 0.000 1.334 13 I CB -0.297 37.287 38.000 -0.694 0.000 1.040 13 I HN 0.238 nan 8.210 nan 0.000 0.405 14 Q N 1.120 120.542 119.800 -0.630 0.000 2.096 14 Q HA -0.294 4.046 4.340 0.000 0.000 0.204 14 Q C 2.119 178.031 176.000 -0.148 0.000 0.982 14 Q CA 2.005 57.568 55.803 -0.399 0.000 0.850 14 Q CB -0.367 28.252 28.738 -0.198 0.000 0.901 14 Q HN 0.508 nan 8.270 nan 0.000 0.422 15 Q N -0.250 119.478 119.800 -0.120 0.000 2.084 15 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 15 Q C 1.807 177.838 176.000 0.052 0.000 0.978 15 Q CA 1.783 57.576 55.803 -0.017 0.000 0.844 15 Q CB -0.085 28.639 28.738 -0.024 0.000 0.898 15 Q HN 0.560 nan 8.270 nan 0.000 0.426 16 E N -0.535 119.681 120.200 0.027 0.000 2.077 16 E HA -0.196 4.154 4.350 0.000 0.000 0.193 16 E C 1.652 178.508 176.600 0.428 0.000 0.989 16 E CA 1.199 57.712 56.400 0.189 0.000 0.800 16 E CB -0.135 29.672 29.700 0.177 0.000 0.746 16 E HN 0.533 nan 8.360 nan 0.000 0.452 17 W N 1.330 122.683 121.300 0.087 0.000 2.374 17 W HA -0.114 4.546 4.660 0.000 0.000 0.288 17 W C 1.520 178.115 176.519 0.126 0.000 1.218 17 W CA 0.638 58.003 57.345 0.033 0.000 1.245 17 W CB -0.589 28.780 29.460 -0.151 0.000 1.126 17 W HN 0.113 nan 8.180 nan 0.000 0.545 18 D N -1.559 119.024 120.400 0.306 0.000 2.305 18 D HA -0.055 4.585 4.640 0.000 0.000 0.206 18 D C 2.012 178.412 176.300 0.166 0.000 0.974 18 D CA 1.849 55.968 54.000 0.198 0.000 0.871 18 D CB -0.250 40.629 40.800 0.131 0.000 0.947 18 D HN 0.261 nan 8.370 nan 0.000 0.516 19 T N -2.621 112.040 114.554 0.178 0.000 2.999 19 T HA -0.000 4.350 4.350 0.000 0.000 0.247 19 T C 0.910 175.688 174.700 0.130 0.000 1.012 19 T CA -0.332 61.846 62.100 0.130 0.000 1.048 19 T CB 0.126 69.051 68.868 0.096 0.000 1.020 19 T HN -0.192 nan 8.240 nan 0.000 0.478 20 N N 3.353 122.163 118.700 0.185 0.000 2.452 20 N HA 0.174 4.914 4.740 0.000 0.000 0.266 20 N C -2.000 173.528 175.510 0.029 0.000 1.209 20 N CA -1.611 51.498 53.050 0.099 0.000 0.929 20 N CB 1.581 40.133 38.487 0.107 0.000 1.063 20 N HN 0.052 nan 8.380 nan 0.000 0.472 21 P HA -0.107 nan 4.420 nan 0.000 0.221 21 P C 1.134 178.403 177.300 -0.052 0.000 1.145 21 P CA 0.801 63.906 63.100 0.008 0.000 0.795 21 P CB 0.293 32.004 31.700 0.018 0.000 0.775 22 R N -0.307 120.008 120.500 -0.308 0.000 2.103 22 R HA -0.146 4.194 4.340 0.000 0.000 0.242 22 R C 1.121 176.948 176.300 -0.788 0.000 1.142 22 R CA 1.636 57.252 56.100 -0.807 0.000 0.960 22 R CB -1.364 28.067 30.300 -1.447 0.000 0.858 22 R HN 0.286 nan 8.270 nan 0.000 0.439 23 W N 0.610 121.852 121.300 -0.097 0.000 3.325 23 W HA 0.307 4.967 4.660 0.000 0.000 0.370 23 W C 1.492 177.984 176.519 -0.044 0.000 1.169 23 W CA -0.778 56.501 57.345 -0.110 0.000 1.874 23 W CB 0.136 29.533 29.460 -0.106 0.000 1.076 23 W HN 0.128 nan 8.180 nan 0.000 0.684 24 K N 1.194 121.677 120.400 0.137 0.000 2.044 24 K HA -0.212 4.108 4.320 0.000 0.000 0.210 24 K C 0.601 177.265 176.600 0.108 0.000 1.049 24 K CA 1.966 58.327 56.287 0.123 0.000 0.927 24 K CB -0.088 32.480 32.500 0.114 0.000 0.713 24 K HN 0.079 nan 8.250 nan 0.000 0.443 25 D N 0.619 121.088 120.400 0.115 0.000 2.463 25 D HA 0.081 4.721 4.640 0.000 0.000 0.224 25 D C -0.720 175.588 176.300 0.014 0.000 1.174 25 D CA -0.030 54.016 54.000 0.077 0.000 0.829 25 D CB 0.929 41.795 40.800 0.110 0.000 0.993 25 D HN -0.056 nan 8.370 nan 0.000 0.497 26 V N 1.280 121.208 119.914 0.023 0.000 2.407 26 V HA 0.218 4.338 4.120 0.000 0.000 0.278 26 V C 0.599 176.567 176.094 -0.210 0.000 1.037 26 V CA -0.139 62.123 62.300 -0.063 0.000 0.900 26 V CB 1.728 33.597 31.823 0.076 0.000 0.983 26 V HN -0.044 nan 8.190 nan 0.000 0.459 27 T N 6.298 120.643 114.554 -0.348 0.000 2.795 27 T HA 0.549 4.899 4.350 0.000 0.000 0.282 27 T C -0.127 174.325 174.700 -0.413 0.000 0.980 27 T CA -0.531 61.322 62.100 -0.412 0.000 1.012 27 T CB 0.732 69.248 68.868 -0.587 0.000 0.936 27 T HN 0.565 nan 8.240 nan 0.000 0.457 28 R N 1.619 121.848 120.500 -0.453 0.000 2.451 28 R HA 0.321 4.661 4.340 0.000 0.000 0.307 28 R C 0.977 176.972 176.300 -0.508 0.000 0.965 28 R CA -0.469 55.219 56.100 -0.687 0.000 0.865 28 R CB 1.066 30.690 30.300 -1.128 0.000 1.174 28 R HN 0.759 nan 8.270 nan 0.000 0.455 29 T N -0.818 113.519 114.554 -0.361 0.000 3.252 29 T HA 0.057 4.407 4.350 0.000 0.000 0.250 29 T C 0.223 174.877 174.700 -0.076 0.000 1.123 29 T CA 0.247 62.270 62.100 -0.128 0.000 1.006 29 T CB -0.399 68.484 68.868 0.024 0.000 0.992 29 T HN 0.495 nan 8.240 nan 0.000 0.547 30 Y N -0.224 120.086 120.300 0.016 0.000 2.633 30 Y HA 0.813 5.363 4.550 0.000 0.000 0.339 30 Y C -0.009 175.955 175.900 0.106 0.000 1.045 30 Y CA -2.187 55.940 58.100 0.044 0.000 1.098 30 Y CB 0.777 39.259 38.460 0.036 0.000 1.296 30 Y HN 0.085 nan 8.280 nan 0.000 0.494 31 S N -0.035 115.904 115.700 0.399 0.000 2.713 31 S HA 0.680 5.150 4.470 0.000 0.000 0.283 31 S C 0.957 175.810 174.600 0.422 0.000 1.161 31 S CA -0.325 58.083 58.200 0.347 0.000 0.999 31 S CB 1.376 64.682 63.200 0.178 0.000 1.039 31 S HN 1.230 nan 8.310 nan 0.000 0.548 32 A N 0.687 123.641 122.820 0.225 0.000 1.930 32 A HA -0.009 4.311 4.320 0.000 0.000 0.217 32 A C 1.904 179.462 177.584 -0.043 0.000 1.175 32 A CA 1.592 53.553 52.037 -0.127 0.000 0.627 32 A CB -1.157 17.562 19.000 -0.468 0.000 0.815 32 A HN 0.865 nan 8.150 nan 0.000 0.443 33 E N 0.837 121.037 120.200 0.001 0.000 2.110 33 E HA -0.154 4.196 4.350 0.000 0.000 0.193 33 E C 1.517 178.125 176.600 0.013 0.000 0.988 33 E CA 1.364 57.761 56.400 -0.005 0.000 0.804 33 E CB -0.297 29.407 29.700 0.007 0.000 0.745 33 E HN 0.568 nan 8.360 nan 0.000 0.458 34 D N -0.142 120.292 120.400 0.056 0.000 2.123 34 D HA -0.126 4.514 4.640 0.000 0.000 0.196 34 D C 2.008 178.298 176.300 -0.017 0.000 0.992 34 D CA 1.018 55.035 54.000 0.027 0.000 0.833 34 D CB -0.239 40.598 40.800 0.062 0.000 0.954 34 D HN 0.056 nan 8.370 nan 0.000 0.455 35 V N 0.976 120.897 119.914 0.013 0.000 2.261 35 V HA -0.227 3.893 4.120 0.000 0.000 0.246 35 V C 2.774 178.860 176.094 -0.013 0.000 1.047 35 V CA 1.165 63.461 62.300 -0.007 0.000 1.015 35 V CB -0.699 31.170 31.823 0.077 0.000 0.642 35 V HN 0.040 nan 8.190 nan 0.000 0.446 36 V N 0.552 120.452 119.914 -0.024 0.000 2.324 36 V HA -0.323 3.797 4.120 0.000 0.000 0.250 36 V C 2.707 178.788 176.094 -0.022 0.000 1.060 36 V CA 2.173 64.455 62.300 -0.030 0.000 1.042 36 V CB -1.279 30.517 31.823 -0.045 0.000 0.650 36 V HN 0.589 nan 8.190 nan 0.000 0.450 37 A N -0.846 121.961 122.820 -0.023 0.000 2.131 37 A HA -0.094 4.226 4.320 0.000 0.000 0.220 37 A C 2.033 179.601 177.584 -0.026 0.000 1.158 37 A CA 1.522 53.545 52.037 -0.023 0.000 0.665 37 A CB -0.431 18.555 19.000 -0.023 0.000 0.795 37 A HN 0.577 nan 8.150 nan 0.000 0.460 38 L N -1.485 119.723 121.223 -0.025 0.000 2.640 38 L HA 0.070 4.410 4.340 0.000 0.000 0.230 38 L C 1.835 178.709 176.870 0.006 0.000 1.123 38 L CA 0.113 54.940 54.840 -0.022 0.000 0.900 38 L CB 0.016 42.054 42.059 -0.034 0.000 1.146 38 L HN 0.398 nan 8.230 nan 0.000 0.484 39 Q N 0.308 120.111 119.800 0.006 0.000 2.403 39 Q HA 0.185 4.525 4.340 0.000 0.000 0.203 39 Q C 1.330 177.336 176.000 0.010 0.000 0.932 39 Q CA 0.403 56.216 55.803 0.017 0.000 0.945 39 Q CB 0.497 29.241 28.738 0.011 0.000 1.045 39 Q HN 0.476 nan 8.270 nan 0.000 0.511 40 G N 1.554 110.356 108.800 0.002 0.000 2.564 40 G HA2 -0.378 3.582 3.960 0.000 0.000 0.273 40 G HA3 -0.378 3.582 3.960 0.000 0.000 0.273 40 G C 0.537 175.435 174.900 -0.003 0.000 1.242 40 G CA 0.364 45.464 45.100 -0.000 0.000 0.951 40 G HN 0.475 nan 8.290 nan 0.000 0.564 41 S N -1.599 114.100 115.700 -0.003 0.000 2.559 41 S HA 0.582 5.052 4.470 0.000 0.000 0.226 41 S C 0.192 174.788 174.600 -0.006 0.000 1.000 41 S CA 0.782 58.978 58.200 -0.006 0.000 0.948 41 S CB 0.787 63.983 63.200 -0.006 0.000 0.870 41 S HN 1.478 nan 8.310 nan 0.000 0.497 42 V N 1.560 121.472 119.914 -0.004 0.000 2.733 42 V HA 0.517 4.637 4.120 0.000 0.000 0.306 42 V C -0.984 175.106 176.094 -0.007 0.000 1.084 42 V CA -0.719 61.577 62.300 -0.008 0.000 0.905 42 V CB 1.980 33.799 31.823 -0.007 0.000 1.010 42 V HN 0.168 nan 8.190 nan 0.000 0.424 43 V N 3.746 123.650 119.914 -0.017 0.000 2.409 43 V HA 0.389 4.509 4.120 0.000 0.000 0.291 43 V C 0.159 176.211 176.094 -0.070 0.000 1.020 43 V CA -0.641 61.645 62.300 -0.023 0.000 0.848 43 V CB 1.710 33.526 31.823 -0.012 0.000 0.990 43 V HN 0.916 nan 8.190 nan 0.000 0.430 44 E N 2.652 122.783 120.200 -0.115 0.000 2.360 44 E HA 0.195 4.545 4.350 0.000 0.000 0.269 44 E C -0.305 176.037 176.600 -0.430 0.000 1.022 44 E CA -0.264 55.993 56.400 -0.239 0.000 0.887 44 E CB 1.143 30.693 29.700 -0.251 0.000 0.990 44 E HN 0.648 nan 8.360 nan 0.000 0.426 45 E N 2.591 122.602 120.200 -0.315 0.000 2.259 45 E HA 0.027 4.377 4.350 0.000 0.000 0.281 45 E C -1.042 175.361 176.600 -0.328 0.000 1.027 45 E CA -0.210 56.043 56.400 -0.246 0.000 0.838 45 E CB 0.463 30.105 29.700 -0.096 0.000 1.066 45 E HN 0.374 nan 8.360 nan 0.000 0.401 46 H N 4.842 123.931 119.070 0.032 0.000 2.486 46 H HA 0.174 4.730 4.556 0.000 0.000 0.239 46 H C 0.449 175.798 175.328 0.036 0.000 1.480 46 H CA -0.175 55.892 56.048 0.032 0.000 1.324 46 H CB 0.331 30.113 29.762 0.033 0.000 1.486 46 H HN 0.545 nan 8.280 nan 0.000 0.544 47 T N 1.801 116.419 114.554 0.106 0.000 2.597 47 T HA -0.182 4.168 4.350 0.000 0.000 0.267 47 T C 2.358 177.110 174.700 0.086 0.000 1.053 47 T CA 1.175 63.323 62.100 0.079 0.000 1.165 47 T CB 0.035 68.936 68.868 0.055 0.000 0.863 47 T HN 0.407 nan 8.240 nan 0.000 0.427 48 L N 0.543 121.818 121.223 0.087 0.000 2.131 48 L HA -0.062 4.278 4.340 0.000 0.000 0.210 48 L C 3.043 179.958 176.870 0.075 0.000 1.092 48 L CA 1.119 56.004 54.840 0.074 0.000 0.759 48 L CB -0.746 41.351 42.059 0.064 0.000 0.903 48 L HN 0.281 nan 8.230 nan 0.000 0.435 49 A N 0.141 123.014 122.820 0.089 0.000 1.897 49 A HA -0.200 4.120 4.320 0.000 0.000 0.215 49 A C 2.464 180.099 177.584 0.086 0.000 1.181 49 A CA 1.406 53.487 52.037 0.074 0.000 0.620 49 A CB -0.458 18.578 19.000 0.059 0.000 0.821 49 A HN 0.319 nan 8.150 nan 0.000 0.443 50 R N -0.497 120.066 120.500 0.104 0.000 2.061 50 R HA -0.125 4.215 4.340 0.000 0.000 0.230 50 R C 2.476 178.823 176.300 0.079 0.000 1.140 50 R CA 1.654 57.811 56.100 0.095 0.000 0.940 50 R CB -0.343 30.015 30.300 0.096 0.000 0.839 50 R HN 0.504 nan 8.270 nan 0.000 0.429 51 R N -0.332 120.213 120.500 0.075 0.000 2.083 51 R HA -0.109 4.231 4.340 0.000 0.000 0.237 51 R C 2.248 178.591 176.300 0.072 0.000 1.137 51 R CA 1.914 58.055 56.100 0.069 0.000 0.951 51 R CB -0.724 29.614 30.300 0.064 0.000 0.851 51 R HN 0.435 nan 8.270 nan 0.000 0.434 52 G N -0.169 108.673 108.800 0.070 0.000 2.446 52 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 52 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 52 G C 1.505 176.450 174.900 0.076 0.000 1.168 52 G CA 0.839 45.980 45.100 0.069 0.000 0.771 52 G HN 0.504 nan 8.290 nan 0.000 0.551 53 A N 0.558 123.424 122.820 0.076 0.000 1.969 53 A HA 0.037 4.357 4.320 0.000 0.000 0.218 53 A C 2.169 179.820 177.584 0.111 0.000 1.169 53 A CA 1.850 53.937 52.037 0.084 0.000 0.635 53 A CB -0.287 18.753 19.000 0.067 0.000 0.810 53 A HN 0.475 nan 8.150 nan 0.000 0.445 54 E N -0.467 119.791 120.200 0.097 0.000 2.072 54 E HA -0.086 4.264 4.350 0.000 0.000 0.190 54 E C 1.970 178.662 176.600 0.152 0.000 0.982 54 E CA 1.127 57.598 56.400 0.118 0.000 0.803 54 E CB -0.186 29.563 29.700 0.082 0.000 0.755 54 E HN 0.384 nan 8.360 nan 0.000 0.453 55 V N 1.532 121.513 119.914 0.112 0.000 2.343 55 V HA -0.231 3.889 4.120 0.000 0.000 0.247 55 V C 2.288 178.445 176.094 0.105 0.000 1.051 55 V CA 1.256 63.613 62.300 0.095 0.000 1.036 55 V CB -0.349 31.516 31.823 0.070 0.000 0.654 55 V HN 0.221 nan 8.190 nan 0.000 0.451 56 L N -0.323 120.970 121.223 0.117 0.000 1.994 56 L HA -0.175 4.165 4.340 0.000 0.000 0.208 56 L C 2.189 179.147 176.870 0.146 0.000 1.071 56 L CA 2.128 57.032 54.840 0.106 0.000 0.745 56 L CB -0.857 41.251 42.059 0.082 0.000 0.892 56 L HN 0.505 nan 8.230 nan 0.000 0.431 57 W N 0.722 122.025 121.300 0.005 0.000 2.318 57 W HA -0.265 4.395 4.660 0.000 0.000 0.313 57 W C 2.203 178.789 176.519 0.113 0.000 1.221 57 W CA 2.120 59.484 57.345 0.032 0.000 1.266 57 W CB -0.006 29.462 29.460 0.013 0.000 1.150 57 W HN 0.340 nan 8.180 nan 0.000 0.496 58 E N -0.062 120.241 120.200 0.173 0.000 2.031 58 E HA -0.301 4.049 4.350 0.000 0.000 0.193 58 E C 2.175 178.780 176.600 0.008 0.000 0.994 58 E CA 1.765 58.213 56.400 0.080 0.000 0.800 58 E CB -0.633 29.122 29.700 0.091 0.000 0.752 58 E HN 0.438 nan 8.360 nan 0.000 0.447 59 Q N 0.410 120.215 119.800 0.009 0.000 2.135 59 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 59 Q C 2.334 178.297 176.000 -0.061 0.000 0.981 59 Q CA 1.007 56.803 55.803 -0.013 0.000 0.856 59 Q CB -0.201 28.545 28.738 0.013 0.000 0.902 59 Q HN 0.331 nan 8.270 nan 0.000 0.425 60 L N -0.137 120.999 121.223 -0.145 0.000 2.265 60 L HA -0.195 4.145 4.340 0.000 0.000 0.215 60 L C 2.069 178.683 176.870 -0.427 0.000 1.117 60 L CA 0.819 55.491 54.840 -0.280 0.000 0.782 60 L CB -0.338 41.452 42.059 -0.449 0.000 0.914 60 L HN 0.367 nan 8.230 nan 0.000 0.441 61 H N -1.415 117.512 119.070 -0.238 0.000 2.506 61 H HA 0.041 4.597 4.556 0.000 0.000 0.289 61 H C 1.330 176.591 175.328 -0.111 0.000 1.009 61 H CA 0.618 56.540 56.048 -0.210 0.000 1.303 61 H CB 0.451 30.042 29.762 -0.286 0.000 1.453 61 H HN 0.301 nan 8.280 nan 0.000 0.526 62 D N 0.726 121.141 120.400 0.025 0.000 2.249 62 D HA 0.044 4.684 4.640 0.000 0.000 0.205 62 D C 0.873 177.166 176.300 -0.011 0.000 0.962 62 D CA 0.316 54.320 54.000 0.006 0.000 0.860 62 D CB 0.728 41.528 40.800 0.000 0.000 0.955 62 D HN 0.187 nan 8.370 nan 0.000 0.505 63 L N 0.900 122.109 121.223 -0.025 0.000 2.379 63 L HA 0.217 4.557 4.340 0.000 0.000 0.269 63 L C 1.760 178.632 176.870 0.003 0.000 1.084 63 L CA -0.473 54.340 54.840 -0.044 0.000 0.802 63 L CB 1.533 43.540 42.059 -0.087 0.000 1.175 63 L HN -0.203 nan 8.230 nan 0.000 0.448 64 E N 1.157 121.361 120.200 0.006 0.000 2.118 64 E HA -0.152 4.198 4.350 0.000 0.000 0.195 64 E C -0.810 176.007 176.600 0.363 0.000 0.992 64 E CA 1.541 58.043 56.400 0.169 0.000 0.804 64 E CB 0.289 30.122 29.700 0.221 0.000 0.741 64 E HN 0.555 nan 8.360 nan 0.000 0.458 65 W N -2.841 118.455 121.300 -0.006 0.000 3.189 65 W HA 0.397 5.057 4.660 0.000 0.000 0.314 65 W C -2.318 174.218 176.519 0.029 0.000 1.204 65 W CA -0.988 56.364 57.345 0.012 0.000 1.171 65 W CB 0.599 30.066 29.460 0.011 0.000 1.394 65 W HN -0.386 nan 8.180 nan 0.000 0.568 66 V N 4.458 124.519 119.914 0.244 0.000 2.384 66 V HA 0.438 4.558 4.120 0.000 0.000 0.287 66 V C -0.414 175.794 176.094 0.190 0.000 1.020 66 V CA -0.600 61.794 62.300 0.157 0.000 0.850 66 V CB 0.839 32.855 31.823 0.322 0.000 0.987 66 V HN 0.559 nan 8.190 nan 0.000 0.436 67 N N 3.995 122.722 118.700 0.045 0.000 2.362 67 N HA 0.910 5.650 4.740 0.000 0.000 0.299 67 N C -0.749 174.763 175.510 0.004 0.000 1.170 67 N CA -0.630 52.438 53.050 0.029 0.000 0.825 67 N CB 2.542 41.134 38.487 0.174 0.000 1.299 67 N HN 0.744 nan 8.380 nan 0.000 0.502 68 A N 0.051 122.857 122.820 -0.023 0.000 2.602 68 A HA 0.724 5.044 4.320 0.000 0.000 0.290 68 A C -1.682 175.974 177.584 0.120 0.000 1.114 68 A CA -0.798 51.295 52.037 0.092 0.000 0.683 68 A CB 1.014 20.145 19.000 0.219 0.000 1.281 68 A HN 0.558 nan 8.150 nan 0.000 0.416 69 L N 0.758 122.085 121.223 0.173 0.000 2.362 69 L HA 0.650 4.991 4.340 0.000 0.000 0.271 69 L C 0.853 177.895 176.870 0.286 0.000 1.002 69 L CA -1.003 53.947 54.840 0.184 0.000 0.818 69 L CB 2.076 44.208 42.059 0.121 0.000 1.298 69 L HN 0.953 nan 8.230 nan 0.000 0.420 70 G N 1.363 110.375 108.800 0.354 0.000 2.365 70 G HA2 0.464 4.424 3.960 0.000 0.000 0.249 70 G HA3 0.464 4.424 3.960 0.000 0.000 0.249 70 G C -0.409 174.622 174.900 0.218 0.000 1.288 70 G CA -0.026 45.301 45.100 0.378 0.000 0.887 70 G HN 0.723 nan 8.290 nan 0.000 0.524 71 A N 2.240 125.149 122.820 0.148 0.000 2.343 71 A HA 0.602 4.922 4.320 0.000 0.000 0.316 71 A C 0.554 178.186 177.584 0.080 0.000 1.104 71 A CA -0.738 51.367 52.037 0.112 0.000 0.768 71 A CB 1.253 20.312 19.000 0.098 0.000 1.213 71 A HN 1.333 nan 8.150 nan 0.000 0.456 72 L N 0.914 122.190 121.223 0.089 0.000 2.766 72 L HA 0.431 4.771 4.340 0.000 0.000 0.242 72 L C 0.565 177.459 176.870 0.041 0.000 1.136 72 L CA 0.455 55.335 54.840 0.067 0.000 0.933 72 L CB 0.019 42.141 42.059 0.105 0.000 1.241 72 L HN 0.638 nan 8.230 nan 0.000 0.522 73 T N -4.859 109.723 114.554 0.046 0.000 2.883 73 T HA 0.593 4.943 4.350 0.000 0.000 0.296 73 T C 0.929 175.651 174.700 0.036 0.000 1.117 73 T CA -0.124 61.995 62.100 0.031 0.000 1.006 73 T CB 1.433 70.319 68.868 0.030 0.000 1.191 73 T HN 0.000 nan 8.240 nan 0.000 0.508 74 G N 1.377 110.192 108.800 0.025 0.000 2.446 74 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 74 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 74 G C 1.252 176.178 174.900 0.043 0.000 1.168 74 G CA 0.684 45.801 45.100 0.029 0.000 0.771 74 G HN 0.725 nan 8.290 nan 0.000 0.551 75 N N 0.366 119.089 118.700 0.038 0.000 2.205 75 N HA -0.065 4.675 4.740 0.000 0.000 0.186 75 N C 2.237 177.796 175.510 0.081 0.000 1.015 75 N CA 0.926 54.007 53.050 0.051 0.000 0.862 75 N CB -0.340 38.173 38.487 0.043 0.000 0.986 75 N HN 0.336 nan 8.380 nan 0.000 0.429 76 M N 0.194 119.842 119.600 0.080 0.000 2.080 76 M HA -0.110 4.370 4.480 0.000 0.000 0.260 76 M C 2.147 178.512 176.300 0.109 0.000 1.068 76 M CA 1.568 56.926 55.300 0.096 0.000 1.109 76 M CB -0.326 32.329 32.600 0.092 0.000 1.342 76 M HN 0.187 nan 8.290 nan 0.000 0.405 77 A N -0.307 122.575 122.820 0.103 0.000 1.933 77 A HA -0.100 4.220 4.320 0.000 0.000 0.218 77 A C 2.197 179.874 177.584 0.154 0.000 1.175 77 A CA 1.514 53.622 52.037 0.118 0.000 0.628 77 A CB -0.941 18.120 19.000 0.103 0.000 0.814 77 A HN 0.319 nan 8.150 nan 0.000 0.444 78 V N -0.031 119.979 119.914 0.162 0.000 2.343 78 V HA -0.253 3.867 4.120 0.000 0.000 0.247 78 V C 2.725 178.978 176.094 0.265 0.000 1.051 78 V CA 2.033 64.480 62.300 0.245 0.000 1.036 78 V CB -0.695 31.215 31.823 0.145 0.000 0.654 78 V HN 0.530 nan 8.190 nan 0.000 0.451 79 Q N -0.295 119.617 119.800 0.187 0.000 2.119 79 Q HA -0.203 4.137 4.340 0.000 0.000 0.201 79 Q C 2.257 178.344 176.000 0.145 0.000 0.972 79 Q CA 1.538 57.450 55.803 0.182 0.000 0.847 79 Q CB -0.383 28.462 28.738 0.179 0.000 0.903 79 Q HN 0.713 nan 8.270 nan 0.000 0.433 80 Q N -0.330 119.546 119.800 0.126 0.000 2.050 80 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 80 Q C 2.213 178.245 176.000 0.053 0.000 0.980 80 Q CA 1.512 57.369 55.803 0.091 0.000 0.840 80 Q CB 0.014 28.812 28.738 0.100 0.000 0.898 80 Q HN 0.162 nan 8.270 nan 0.000 0.424 81 V N 0.699 120.648 119.914 0.060 0.000 2.453 81 V HA -0.224 3.896 4.120 0.000 0.000 0.247 81 V C 2.226 178.206 176.094 -0.190 0.000 1.048 81 V CA 1.791 64.053 62.300 -0.063 0.000 1.049 81 V CB -0.456 31.344 31.823 -0.038 0.000 0.672 81 V HN 0.242 nan 8.190 nan 0.000 0.457 82 R N 1.536 122.003 120.500 -0.055 0.000 2.152 82 R HA -0.070 4.270 4.340 0.000 0.000 0.232 82 R C 1.853 178.141 176.300 -0.020 0.000 1.117 82 R CA 1.785 57.864 56.100 -0.035 0.000 0.981 82 R CB -0.678 29.752 30.300 0.218 0.000 0.870 82 R HN 0.442 nan 8.270 nan 0.000 0.451 83 A N -1.316 121.511 122.820 0.012 0.000 2.238 83 A HA 0.343 4.663 4.320 0.000 0.000 0.208 83 A C 1.453 179.017 177.584 -0.033 0.000 1.177 83 A CA 0.622 52.667 52.037 0.013 0.000 0.804 83 A CB -0.299 18.724 19.000 0.039 0.000 0.823 83 A HN 0.578 nan 8.150 nan 0.000 0.482 84 G N -1.512 107.242 108.800 -0.078 0.000 2.184 84 G HA2 -0.165 3.795 3.960 0.000 0.000 0.206 84 G HA3 -0.165 3.795 3.960 0.000 0.000 0.206 84 G C 0.123 174.970 174.900 -0.089 0.000 0.995 84 G CA -0.018 45.023 45.100 -0.098 0.000 0.651 84 G HN 0.356 nan 8.290 nan 0.000 0.511 85 L N 0.172 121.360 121.223 -0.058 0.000 2.439 85 L HA 0.373 4.713 4.340 0.000 0.000 0.269 85 L C 1.440 178.288 176.870 -0.036 0.000 1.179 85 L CA 0.175 54.995 54.840 -0.034 0.000 0.828 85 L CB 0.686 42.752 42.059 0.012 0.000 1.106 85 L HN 0.057 nan 8.230 nan 0.000 0.467 86 K N 1.604 121.993 120.400 -0.018 0.000 2.414 86 K HA 0.438 4.758 4.320 0.000 0.000 0.204 86 K C -0.361 176.275 176.600 0.061 0.000 1.026 86 K CA -0.123 56.162 56.287 -0.004 0.000 1.108 86 K CB 1.024 33.506 32.500 -0.029 0.000 0.855 86 K HN 0.685 nan 8.250 nan 0.000 0.517 87 A N 0.999 123.885 122.820 0.109 0.000 2.606 87 A HA 0.674 4.994 4.320 0.000 0.000 0.293 87 A C -1.487 176.218 177.584 0.202 0.000 1.082 87 A CA -0.720 51.429 52.037 0.187 0.000 0.685 87 A CB 1.229 20.432 19.000 0.337 0.000 1.284 87 A HN 0.122 nan 8.150 nan 0.000 0.408 88 I N 1.115 121.813 120.570 0.214 0.000 2.465 88 I HA 0.332 4.502 4.170 0.000 0.000 0.291 88 I C -1.323 174.955 176.117 0.268 0.000 1.014 88 I CA -0.592 60.831 61.300 0.205 0.000 1.093 88 I CB 1.933 40.012 38.000 0.132 0.000 1.267 88 I HN 0.733 nan 8.210 nan 0.000 0.431 89 Y N 7.402 127.804 120.300 0.170 0.000 2.328 89 Y HA 0.512 5.062 4.550 0.000 0.000 0.337 89 Y C -1.058 174.917 175.900 0.125 0.000 1.008 89 Y CA -1.016 57.178 58.100 0.156 0.000 1.129 89 Y CB 1.368 39.921 38.460 0.155 0.000 1.185 89 Y HN 0.413 nan 8.280 nan 0.000 0.476 90 L N 7.095 127.918 121.223 -0.667 0.000 2.297 90 L HA 0.411 4.751 4.340 0.000 0.000 0.277 90 L C -0.322 176.127 176.870 -0.701 0.000 1.040 90 L CA -0.201 54.352 54.840 -0.479 0.000 0.867 90 L CB 0.201 42.113 42.059 -0.246 0.000 1.244 90 L HN 0.675 nan 8.230 nan 0.000 0.433 91 S N 2.728 118.157 115.700 -0.451 0.000 2.549 91 S HA 0.427 4.897 4.470 0.000 0.000 0.279 91 S C 1.386 176.053 174.600 0.111 0.000 1.321 91 S CA 0.187 58.358 58.200 -0.048 0.000 1.054 91 S CB 1.074 64.467 63.200 0.322 0.000 0.899 91 S HN 0.879 nan 8.310 nan 0.000 0.497 92 G N 3.540 112.483 108.800 0.237 0.000 2.408 92 G HA2 -0.115 3.845 3.960 0.000 0.000 0.215 92 G HA3 -0.115 3.845 3.960 0.000 0.000 0.215 92 G C 1.045 176.157 174.900 0.353 0.000 1.156 92 G CA 0.155 45.424 45.100 0.282 0.000 0.793 92 G HN 0.878 nan 8.290 nan 0.000 0.535 93 W N 1.392 122.817 121.300 0.209 0.000 2.335 93 W HA -0.153 4.507 4.660 0.000 0.000 0.311 93 W C 2.853 179.438 176.519 0.110 0.000 1.213 93 W CA 1.815 59.255 57.345 0.159 0.000 1.274 93 W CB 0.097 29.638 29.460 0.134 0.000 1.148 93 W HN 0.243 nan 8.180 nan 0.000 0.498 94 Q N -0.577 119.587 119.800 0.607 0.000 2.119 94 Q HA -0.200 4.140 4.340 0.000 0.000 0.201 94 Q C 2.064 178.179 176.000 0.191 0.000 0.972 94 Q CA 1.836 57.924 55.803 0.476 0.000 0.847 94 Q CB -0.552 28.416 28.738 0.384 0.000 0.903 94 Q HN 0.243 nan 8.270 nan 0.000 0.433 95 V N 0.982 120.938 119.914 0.069 0.000 2.358 95 V HA -0.265 3.855 4.120 0.000 0.000 0.246 95 V C 2.281 178.270 176.094 -0.175 0.000 1.047 95 V CA 1.797 64.016 62.300 -0.135 0.000 1.035 95 V CB -0.905 30.712 31.823 -0.343 0.000 0.658 95 V HN 0.383 nan 8.190 nan 0.000 0.452 96 A N 0.480 123.273 122.820 -0.045 0.000 1.902 96 A HA -0.099 4.221 4.320 0.000 0.000 0.217 96 A C 2.372 179.963 177.584 0.012 0.000 1.181 96 A CA 2.012 54.142 52.037 0.155 0.000 0.623 96 A CB -1.115 18.005 19.000 0.199 0.000 0.818 96 A HN 0.536 nan 8.150 nan 0.000 0.443 97 G N -2.001 106.716 108.800 -0.138 0.000 2.464 97 G HA2 0.086 4.046 3.960 0.000 0.000 0.217 97 G HA3 0.086 4.046 3.960 0.000 0.000 0.217 97 G C 0.764 175.698 174.900 0.056 0.000 1.138 97 G CA 1.367 46.402 45.100 -0.110 0.000 0.793 97 G HN 0.491 nan 8.290 nan 0.000 0.539 98 D N -1.973 118.472 120.400 0.074 0.000 2.583 98 D HA 0.331 4.971 4.640 0.000 0.000 0.282 98 D C 0.618 176.928 176.300 0.018 0.000 1.485 98 D CA 0.392 54.433 54.000 0.069 0.000 0.834 98 D CB 0.341 41.230 40.800 0.147 0.000 1.258 98 D HN 0.149 nan 8.370 nan 0.000 0.470 99 A N 1.220 124.026 122.820 -0.024 0.000 3.214 99 A HA 0.246 4.566 4.320 0.000 0.000 0.203 99 A C -0.491 177.017 177.584 -0.126 0.000 0.960 99 A CA -0.745 51.257 52.037 -0.058 0.000 1.113 99 A CB -0.337 18.644 19.000 -0.032 0.000 1.280 99 A HN 0.204 nan 8.150 nan 0.000 0.573 100 N N -0.104 118.518 118.700 -0.130 0.000 2.335 100 N HA 0.438 5.178 4.740 0.000 0.000 0.304 100 N C 0.361 175.833 175.510 -0.062 0.000 1.135 100 N CA -0.777 52.176 53.050 -0.161 0.000 0.817 100 N CB 1.377 39.749 38.487 -0.192 0.000 1.294 100 N HN 0.061 nan 8.380 nan 0.000 0.497 101 L N 0.618 121.820 121.223 -0.036 0.000 2.651 101 L HA -0.140 4.200 4.340 0.000 0.000 0.236 101 L C 2.222 179.101 176.870 0.015 0.000 1.173 101 L CA 0.871 55.705 54.840 -0.010 0.000 0.843 101 L CB -0.516 41.542 42.059 -0.003 0.000 0.964 101 L HN 0.706 nan 8.230 nan 0.000 0.454 102 S N -1.142 114.595 115.700 0.061 0.000 2.501 102 S HA 0.124 4.594 4.470 0.000 0.000 0.220 102 S C 1.698 176.230 174.600 -0.114 0.000 0.997 102 S CA 0.477 58.722 58.200 0.076 0.000 0.919 102 S CB 0.484 63.863 63.200 0.298 0.000 0.778 102 S HN 0.502 nan 8.310 nan 0.000 0.523 103 G N 0.362 109.073 108.800 -0.148 0.000 2.179 103 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 103 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 103 G C -0.029 174.651 174.900 -0.366 0.000 0.977 103 G CA 0.443 45.392 45.100 -0.252 0.000 0.641 103 G HN 0.726 nan 8.290 nan 0.000 0.533 104 H N 0.163 119.075 119.070 -0.263 0.000 2.496 104 H HA 0.603 5.159 4.556 0.000 0.000 0.342 104 H C 0.094 175.090 175.328 -0.553 0.000 1.170 104 H CA 0.138 55.906 56.048 -0.466 0.000 1.274 104 H CB 1.230 30.539 29.762 -0.755 0.000 1.538 104 H HN 0.098 nan 8.280 nan 0.000 0.542 105 T N 2.824 117.223 114.554 -0.258 0.000 2.743 105 T HA 0.228 4.578 4.350 0.000 0.000 0.293 105 T C -1.015 173.562 174.700 -0.206 0.000 0.945 105 T CA -0.220 61.777 62.100 -0.173 0.000 1.030 105 T CB -0.197 68.645 68.868 -0.043 0.000 0.912 105 T HN 0.269 nan 8.240 nan 0.000 0.483 106 Y N 3.347 123.635 120.300 -0.020 0.000 2.536 106 Y HA 0.496 5.046 4.550 0.000 0.000 0.347 106 Y C -2.089 173.692 175.900 -0.197 0.000 1.000 106 Y CA -2.724 55.340 58.100 -0.059 0.000 1.051 106 Y CB 1.370 39.839 38.460 0.015 0.000 1.259 106 Y HN 0.411 nan 8.280 nan 0.000 0.468 107 P HA 0.051 nan 4.420 nan 0.000 0.276 107 P C -0.625 176.530 177.300 -0.241 0.000 1.261 107 P CA -0.323 62.657 63.100 -0.201 0.000 0.800 107 P CB 1.057 32.709 31.700 -0.079 0.000 1.066 108 D N 0.432 120.619 120.400 -0.354 0.000 2.545 108 D HA 0.030 4.670 4.640 0.000 0.000 0.227 108 D C -0.026 176.212 176.300 -0.104 0.000 1.150 108 D CA 0.499 54.368 54.000 -0.220 0.000 1.046 108 D CB -0.614 40.103 40.800 -0.138 0.000 1.098 108 D HN 0.191 nan 8.370 nan 0.000 0.502 109 Q N 0.784 120.502 119.800 -0.137 0.000 2.139 109 Q HA 0.168 4.508 4.340 0.000 0.000 0.301 109 Q C -0.215 175.642 176.000 -0.238 0.000 0.874 109 Q CA -0.374 55.332 55.803 -0.162 0.000 1.116 109 Q CB 0.615 29.272 28.738 -0.135 0.000 1.278 109 Q HN 0.174 nan 8.270 nan 0.000 0.426 110 S N 0.561 116.072 115.700 -0.316 0.000 3.614 110 S HA -0.188 4.282 4.470 0.000 0.000 0.360 110 S C 0.773 175.188 174.600 -0.307 0.000 1.023 110 S CA 0.500 58.439 58.200 -0.435 0.000 1.114 110 S CB -1.200 61.684 63.200 -0.527 0.000 0.907 110 S HN 0.538 nan 8.310 nan 0.000 0.470 111 L N -0.794 120.192 121.223 -0.395 0.000 2.354 111 L HA 0.152 4.492 4.340 0.000 0.000 0.212 111 L C 1.305 177.954 176.870 -0.369 0.000 1.091 111 L CA 0.372 54.919 54.840 -0.489 0.000 0.828 111 L CB -0.178 41.322 42.059 -0.932 0.000 0.973 111 L HN 0.673 nan 8.230 nan 0.000 0.461 112 Y N -0.489 119.790 120.300 -0.035 0.000 2.299 112 Y HA 0.472 5.022 4.550 0.000 0.000 0.335 112 Y C -2.385 173.525 175.900 0.017 0.000 1.287 112 Y CA -4.128 54.049 58.100 0.128 0.000 1.424 112 Y CB -1.446 37.149 38.460 0.225 0.000 1.326 112 Y HN -0.204 nan 8.280 nan 0.000 0.567 113 P HA 0.087 nan 4.420 nan 0.000 0.264 113 P C 0.173 177.402 177.300 -0.119 0.000 1.193 113 P CA 0.728 63.847 63.100 0.032 0.000 0.763 113 P CB 0.970 32.706 31.700 0.059 0.000 0.810 114 A N 4.147 126.684 122.820 -0.471 0.000 2.139 114 A HA -0.219 4.101 4.320 0.000 0.000 0.221 114 A C 1.505 178.876 177.584 -0.356 0.000 1.159 114 A CA 1.779 53.304 52.037 -0.854 0.000 0.662 114 A CB -0.959 17.620 19.000 -0.702 0.000 0.796 114 A HN 0.694 nan 8.150 nan 0.000 0.463 115 N N -0.799 117.806 118.700 -0.157 0.000 2.270 115 N HA 0.065 4.805 4.740 0.000 0.000 0.198 115 N C 0.944 176.423 175.510 -0.051 0.000 1.117 115 N CA 0.846 53.851 53.050 -0.075 0.000 0.845 115 N CB -0.431 38.028 38.487 -0.047 0.000 0.980 115 N HN 0.218 nan 8.380 nan 0.000 0.486 116 S N 0.478 116.153 115.700 -0.042 0.000 2.348 116 S HA -0.067 4.403 4.470 0.000 0.000 0.221 116 S C 1.980 176.511 174.600 -0.115 0.000 1.033 116 S CA 1.165 59.304 58.200 -0.101 0.000 1.010 116 S CB -0.297 62.751 63.200 -0.252 0.000 0.891 116 S HN 0.191 nan 8.310 nan 0.000 0.442 117 V N 2.907 122.775 119.914 -0.076 0.000 2.287 117 V HA -0.113 4.007 4.120 0.000 0.000 0.248 117 V C -0.704 175.358 176.094 -0.054 0.000 1.053 117 V CA 1.763 64.024 62.300 -0.066 0.000 1.027 117 V CB -1.824 29.992 31.823 -0.012 0.000 0.646 117 V HN 0.314 nan 8.190 nan 0.000 0.447 118 P HA -0.191 nan 4.420 nan 0.000 0.216 118 P C 1.871 179.152 177.300 -0.032 0.000 1.157 118 P CA 1.392 64.474 63.100 -0.030 0.000 0.880 118 P CB -0.089 31.598 31.700 -0.022 0.000 0.791 119 Q N -0.736 119.042 119.800 -0.037 0.000 2.084 119 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 119 Q C 2.158 178.137 176.000 -0.034 0.000 0.978 119 Q CA 1.247 57.031 55.803 -0.033 0.000 0.844 119 Q CB -1.163 27.552 28.738 -0.038 0.000 0.898 119 Q HN 0.178 nan 8.270 nan 0.000 0.426 120 V N 0.257 120.142 119.914 -0.048 0.000 2.515 120 V HA -0.164 3.956 4.120 0.000 0.000 0.250 120 V C 2.428 178.504 176.094 -0.030 0.000 1.058 120 V CA 0.966 63.240 62.300 -0.042 0.000 1.064 120 V CB -0.421 31.366 31.823 -0.059 0.000 0.675 120 V HN 0.080 nan 8.190 nan 0.000 0.461 121 V N 0.246 120.139 119.914 -0.034 0.000 2.307 121 V HA -0.240 3.880 4.120 0.000 0.000 0.245 121 V C 2.629 178.719 176.094 -0.008 0.000 1.045 121 V CA 2.253 64.539 62.300 -0.023 0.000 1.024 121 V CB -0.727 31.079 31.823 -0.029 0.000 0.651 121 V HN 0.490 nan 8.190 nan 0.000 0.449 122 R N 0.870 121.364 120.500 -0.009 0.000 2.081 122 R HA -0.184 4.156 4.340 0.000 0.000 0.235 122 R C 2.284 178.586 176.300 0.004 0.000 1.131 122 R CA 1.866 57.967 56.100 0.001 0.000 0.960 122 R CB -0.635 29.666 30.300 0.000 0.000 0.856 122 R HN 0.401 nan 8.270 nan 0.000 0.436 123 R N 0.637 121.135 120.500 -0.003 0.000 2.073 123 R HA 0.014 4.354 4.340 0.000 0.000 0.234 123 R C 2.098 178.403 176.300 0.007 0.000 1.134 123 R CA 2.006 58.105 56.100 -0.001 0.000 0.952 123 R CB -0.810 29.486 30.300 -0.008 0.000 0.850 123 R HN 0.435 nan 8.270 nan 0.000 0.433 124 I N 0.753 121.330 120.570 0.011 0.000 2.226 124 I HA -0.275 3.895 4.170 0.000 0.000 0.245 124 I C 1.727 177.864 176.117 0.033 0.000 1.100 124 I CA 1.309 62.625 61.300 0.026 0.000 1.374 124 I CB -0.443 37.575 38.000 0.029 0.000 1.057 124 I HN 0.250 nan 8.210 nan 0.000 0.413 125 N N 1.060 119.777 118.700 0.028 0.000 2.166 125 N HA -0.153 4.587 4.740 0.000 0.000 0.186 125 N C 1.556 177.078 175.510 0.020 0.000 1.019 125 N CA 1.173 54.242 53.050 0.033 0.000 0.856 125 N CB -0.479 38.027 38.487 0.031 0.000 0.993 125 N HN 0.357 nan 8.380 nan 0.000 0.426 126 N N 1.167 119.874 118.700 0.011 0.000 2.120 126 N HA -0.070 4.670 4.740 0.000 0.000 0.188 126 N C 1.671 177.170 175.510 -0.018 0.000 1.024 126 N CA 1.154 54.204 53.050 -0.001 0.000 0.852 126 N CB -0.487 38.004 38.487 0.006 0.000 1.003 126 N HN 0.217 nan 8.380 nan 0.000 0.424 127 A N 1.261 124.077 122.820 -0.008 0.000 1.902 127 A HA -0.048 4.272 4.320 0.000 0.000 0.217 127 A C 2.355 179.915 177.584 -0.041 0.000 1.181 127 A CA 0.965 52.989 52.037 -0.021 0.000 0.623 127 A CB -0.751 18.253 19.000 0.006 0.000 0.818 127 A HN 0.222 nan 8.150 nan 0.000 0.443 128 L N -1.033 120.196 121.223 0.011 0.000 2.141 128 L HA -0.210 4.130 4.340 0.000 0.000 0.209 128 L C 2.814 179.663 176.870 -0.036 0.000 1.094 128 L CA 1.262 56.133 54.840 0.051 0.000 0.763 128 L CB -0.533 41.607 42.059 0.136 0.000 0.908 128 L HN 0.490 nan 8.230 nan 0.000 0.437 129 Q N -0.431 119.338 119.800 -0.052 0.000 2.119 129 Q HA -0.213 4.127 4.340 0.000 0.000 0.201 129 Q C 2.283 178.150 176.000 -0.222 0.000 0.972 129 Q CA 1.147 56.892 55.803 -0.098 0.000 0.847 129 Q CB -0.012 28.689 28.738 -0.062 0.000 0.903 129 Q HN 0.220 nan 8.270 nan 0.000 0.433 130 R N 0.759 121.123 120.500 -0.227 0.000 2.092 130 R HA -0.057 4.283 4.340 0.000 0.000 0.231 130 R C 1.920 177.963 176.300 -0.429 0.000 1.119 130 R CA 1.441 57.348 56.100 -0.321 0.000 0.970 130 R CB -0.530 29.658 30.300 -0.186 0.000 0.864 130 R HN 0.237 nan 8.270 nan 0.000 0.440 131 A N 0.227 122.756 122.820 -0.486 0.000 1.902 131 A HA -0.192 4.128 4.320 0.000 0.000 0.217 131 A C 1.937 178.861 177.584 -1.100 0.000 1.181 131 A CA 1.920 53.433 52.037 -0.873 0.000 0.623 131 A CB -0.869 17.414 19.000 -1.194 0.000 0.818 131 A HN 0.506 nan 8.150 nan 0.000 0.443 132 D N -0.730 119.188 120.400 -0.803 0.000 2.104 132 D HA -0.198 4.442 4.640 0.000 0.000 0.194 132 D C 2.124 178.216 176.300 -0.347 0.000 0.994 132 D CA 1.881 55.581 54.000 -0.500 0.000 0.830 132 D CB -0.199 40.523 40.800 -0.130 0.000 0.959 132 D HN 0.592 nan 8.370 nan 0.000 0.452 133 Q N -0.329 119.239 119.800 -0.386 0.000 2.061 133 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 133 Q C 2.510 178.326 176.000 -0.308 0.000 0.984 133 Q CA 1.340 56.900 55.803 -0.406 0.000 0.846 133 Q CB -0.119 28.096 28.738 -0.872 0.000 0.902 133 Q HN 0.439 nan 8.270 nan 0.000 0.421 134 I N 0.472 120.823 120.570 -0.365 0.000 2.286 134 I HA -0.268 3.902 4.170 0.000 0.000 0.248 134 I C 2.346 178.379 176.117 -0.141 0.000 1.115 134 I CA 0.872 62.051 61.300 -0.201 0.000 1.392 134 I CB -0.387 37.477 38.000 -0.227 0.000 1.065 134 I HN 0.186 nan 8.210 nan 0.000 0.418 135 A N 0.667 123.361 122.820 -0.209 0.000 1.930 135 A HA -0.240 4.080 4.320 0.000 0.000 0.217 135 A C 2.386 179.978 177.584 0.012 0.000 1.175 135 A CA 1.715 53.722 52.037 -0.051 0.000 0.627 135 A CB -0.454 18.576 19.000 0.049 0.000 0.815 135 A HN 0.337 nan 8.150 nan 0.000 0.443 136 K N 0.274 120.667 120.400 -0.013 0.000 2.026 136 K HA -0.130 4.190 4.320 0.000 0.000 0.208 136 K C 1.862 178.480 176.600 0.029 0.000 1.048 136 K CA 1.825 58.125 56.287 0.022 0.000 0.929 136 K CB -0.415 32.094 32.500 0.015 0.000 0.713 136 K HN 0.667 nan 8.250 nan 0.000 0.439 137 I N -1.980 118.610 120.570 0.032 0.000 2.830 137 I HA -0.071 4.099 4.170 0.000 0.000 0.263 137 I C 0.851 176.986 176.117 0.030 0.000 1.230 137 I CA 1.175 62.499 61.300 0.041 0.000 1.480 137 I CB -0.089 37.953 38.000 0.069 0.000 1.095 137 I HN 0.090 nan 8.210 nan 0.000 0.455 138 E N 1.560 121.775 120.200 0.025 0.000 2.474 138 E HA 0.172 4.522 4.350 0.000 0.000 0.195 138 E C 1.387 178.009 176.600 0.036 0.000 1.039 138 E CA 0.412 56.828 56.400 0.027 0.000 0.881 138 E CB 0.331 30.044 29.700 0.021 0.000 0.970 138 E HN 0.694 nan 8.360 nan 0.000 0.486 139 G N 3.188 112.012 108.800 0.039 0.000 2.225 139 G HA2 -0.280 3.680 3.960 0.000 0.000 0.267 139 G HA3 -0.280 3.680 3.960 0.000 0.000 0.267 139 G C -0.219 174.715 174.900 0.057 0.000 1.024 139 G CA 0.625 45.752 45.100 0.044 0.000 0.784 139 G HN 0.315 nan 8.290 nan 0.000 0.507 140 D N 0.577 121.022 120.400 0.075 0.000 2.339 140 D HA 0.456 5.096 4.640 0.000 0.000 0.241 140 D C 1.604 177.983 176.300 0.133 0.000 1.183 140 D CA 0.346 54.408 54.000 0.104 0.000 0.859 140 D CB 0.485 41.361 40.800 0.127 0.000 1.067 140 D HN 0.259 nan 8.370 nan 0.000 0.484 141 T N -0.009 114.602 114.554 0.094 0.000 3.186 141 T HA 0.037 4.387 4.350 0.000 0.000 0.257 141 T C 1.688 176.417 174.700 0.048 0.000 1.029 141 T CA 0.149 62.296 62.100 0.078 0.000 0.916 141 T CB 0.042 68.938 68.868 0.048 0.000 1.041 141 T HN 0.195 nan 8.240 nan 0.000 0.562 142 S N 0.930 116.669 115.700 0.066 0.000 2.380 142 S HA -0.064 4.406 4.470 0.000 0.000 0.229 142 S C 0.748 175.302 174.600 -0.077 0.000 1.043 142 S CA 0.855 59.066 58.200 0.019 0.000 1.038 142 S CB -0.412 62.826 63.200 0.064 0.000 0.872 142 S HN 0.465 nan 8.310 nan 0.000 0.456 143 V N 3.482 123.309 119.914 -0.145 0.000 2.398 143 V HA 0.303 4.423 4.120 0.000 0.000 0.286 143 V C 1.075 177.002 176.094 -0.278 0.000 1.026 143 V CA -0.354 61.694 62.300 -0.420 0.000 0.868 143 V CB 1.731 32.815 31.823 -1.232 0.000 0.982 143 V HN 0.538 nan 8.190 nan 0.000 0.443 144 E N 4.093 124.166 120.200 -0.212 0.000 2.072 144 E HA -0.142 4.208 4.350 0.000 0.000 0.190 144 E C 0.568 177.115 176.600 -0.089 0.000 0.982 144 E CA 1.055 57.391 56.400 -0.107 0.000 0.803 144 E CB 0.204 29.855 29.700 -0.082 0.000 0.755 144 E HN 0.701 nan 8.360 nan 0.000 0.453 145 N N -0.898 117.708 118.700 -0.156 0.000 2.607 145 N HA 0.102 4.843 4.740 0.000 0.000 0.271 145 N C -0.697 174.753 175.510 -0.100 0.000 1.142 145 N CA -0.450 52.560 53.050 -0.066 0.000 0.810 145 N CB 0.357 38.828 38.487 -0.026 0.000 1.306 145 N HN -0.018 nan 8.380 nan 0.000 0.536 146 W N 2.425 123.729 121.300 0.007 0.000 2.402 146 W HA 0.119 4.779 4.660 0.000 0.000 0.286 146 W C 0.990 177.515 176.519 0.011 0.000 1.221 146 W CA 0.194 57.542 57.345 0.005 0.000 1.257 146 W CB 0.327 29.783 29.460 -0.008 0.000 1.120 146 W HN 0.421 nan 8.180 nan 0.000 0.551 147 L N 1.687 123.044 121.223 0.223 0.000 2.437 147 L HA 0.279 4.619 4.340 0.000 0.000 0.243 147 L C 0.812 177.742 176.870 0.100 0.000 1.346 147 L CA -0.872 54.056 54.840 0.146 0.000 1.233 147 L CB -1.100 41.028 42.059 0.114 0.000 1.436 147 L HN -0.173 nan 8.230 nan 0.000 0.416 148 A N 3.380 126.257 122.820 0.095 0.000 2.445 148 A HA 0.412 4.732 4.320 0.000 0.000 0.242 148 A C -2.061 175.571 177.584 0.079 0.000 1.075 148 A CA -0.992 51.087 52.037 0.071 0.000 0.777 148 A CB -0.269 18.770 19.000 0.065 0.000 1.013 148 A HN 0.271 nan 8.150 nan 0.000 0.493 149 P HA 0.235 nan 4.420 nan 0.000 0.271 149 P C -0.856 176.488 177.300 0.073 0.000 1.216 149 P CA 0.371 63.512 63.100 0.068 0.000 0.776 149 P CB 0.542 32.280 31.700 0.063 0.000 0.881 150 I N 2.479 123.080 120.570 0.051 0.000 2.354 150 I HA 0.234 4.404 4.170 0.000 0.000 0.292 150 I C 0.044 176.165 176.117 0.006 0.000 0.989 150 I CA -1.049 60.276 61.300 0.043 0.000 1.188 150 I CB 1.920 39.934 38.000 0.024 0.000 1.342 150 I HN 0.001 nan 8.210 nan 0.000 0.457 151 V N 6.227 126.151 119.914 0.018 0.000 2.347 151 V HA 0.614 4.734 4.120 0.000 0.000 0.280 151 V C 0.368 176.432 176.094 -0.051 0.000 1.021 151 V CA -0.362 61.922 62.300 -0.026 0.000 0.847 151 V CB 1.216 32.978 31.823 -0.101 0.000 0.990 151 V HN 0.833 nan 8.190 nan 0.000 0.444 152 A N 3.543 126.292 122.820 -0.118 0.000 2.320 152 A HA 0.635 4.955 4.320 0.000 0.000 0.334 152 A C -0.375 176.953 177.584 -0.427 0.000 1.147 152 A CA -0.602 51.291 52.037 -0.238 0.000 0.820 152 A CB 1.042 19.936 19.000 -0.177 0.000 1.218 152 A HN 0.704 nan 8.150 nan 0.000 0.482 153 D N 1.502 121.606 120.400 -0.493 0.000 2.339 153 D HA 0.343 4.984 4.640 0.000 0.000 0.256 153 D C 1.071 177.003 176.300 -0.614 0.000 1.214 153 D CA 0.762 54.301 54.000 -0.768 0.000 0.877 153 D CB 1.201 41.899 40.800 -0.170 0.000 1.111 153 D HN 0.526 nan 8.370 nan 0.000 0.478 154 G N 3.172 111.384 108.800 -0.979 0.000 3.126 154 G HA2 0.046 4.006 3.960 0.000 0.000 0.224 154 G HA3 0.046 4.006 3.960 0.000 0.000 0.224 154 G C 0.706 175.270 174.900 -0.560 0.000 1.142 154 G CA 0.078 44.547 45.100 -1.052 0.000 0.759 154 G HN 0.680 nan 8.290 nan 0.000 0.550 155 E N -0.917 119.058 120.200 -0.374 0.000 3.304 155 E HA -0.357 3.993 4.350 0.000 0.000 0.365 155 E C 1.328 177.838 176.600 -0.149 0.000 1.512 155 E CA 1.069 57.339 56.400 -0.217 0.000 1.642 155 E CB -1.223 28.263 29.700 -0.357 0.000 1.738 155 E HN 0.462 nan 8.360 nan 0.000 0.483 156 A N 0.557 123.238 122.820 -0.232 0.000 2.545 156 A HA 0.519 4.839 4.320 0.000 0.000 0.277 156 A C 1.260 178.860 177.584 0.026 0.000 1.301 156 A CA 1.295 53.285 52.037 -0.079 0.000 0.935 156 A CB 0.253 19.156 19.000 -0.163 0.000 1.093 156 A HN 1.135 nan 8.150 nan 0.000 0.519 157 G N -1.389 107.491 108.800 0.133 0.000 2.205 157 G HA2 -0.302 3.658 3.960 0.000 0.000 0.261 157 G HA3 -0.302 3.658 3.960 0.000 0.000 0.261 157 G C 0.463 175.564 174.900 0.335 0.000 0.980 157 G CA 0.057 45.375 45.100 0.364 0.000 0.632 157 G HN 1.044 nan 8.290 nan 0.000 0.533 158 F N -1.015 118.972 119.950 0.062 0.000 3.091 158 F HA 0.064 4.591 4.527 0.000 0.000 0.288 158 F C 1.662 177.475 175.800 0.021 0.000 0.907 158 F CA 2.134 60.139 58.000 0.008 0.000 1.028 158 F CB -1.366 37.635 39.000 0.002 0.000 1.022 158 F HN 1.825 nan 8.300 nan 0.000 0.665 159 G N -1.274 107.598 108.800 0.121 0.000 2.240 159 G HA2 0.453 4.413 3.960 0.000 0.000 0.199 159 G HA3 0.453 4.413 3.960 0.000 0.000 0.199 159 G C 0.230 175.172 174.900 0.070 0.000 1.342 159 G CA -0.136 45.019 45.100 0.090 0.000 1.145 159 G HN 0.844 nan 8.290 nan 0.000 0.477 160 G N -0.886 107.949 108.800 0.059 0.000 2.509 160 G HA2 0.648 4.608 3.960 0.000 0.000 0.269 160 G HA3 0.648 4.608 3.960 0.000 0.000 0.269 160 G C 1.530 176.450 174.900 0.033 0.000 1.416 160 G CA 1.174 46.296 45.100 0.037 0.000 1.052 160 G HN 1.806 nan 8.290 nan 0.000 0.542 161 A N -1.126 121.695 122.820 0.002 0.000 2.019 161 A HA 0.023 4.343 4.320 0.000 0.000 0.219 161 A C 2.357 179.952 177.584 0.018 0.000 1.164 161 A CA 1.193 53.220 52.037 -0.018 0.000 0.644 161 A CB -0.419 18.555 19.000 -0.043 0.000 0.805 161 A HN 0.429 nan 8.150 nan 0.000 0.449 162 L N -0.522 120.713 121.223 0.020 0.000 2.109 162 L HA -0.131 4.209 4.340 0.000 0.000 0.207 162 L C 2.233 179.167 176.870 0.107 0.000 1.086 162 L CA 0.930 55.790 54.840 0.033 0.000 0.760 162 L CB -0.621 41.430 42.059 -0.012 0.000 0.910 162 L HN 0.415 nan 8.230 nan 0.000 0.437 163 N N -0.011 118.751 118.700 0.104 0.000 2.142 163 N HA -0.130 4.610 4.740 0.000 0.000 0.186 163 N C 1.921 177.548 175.510 0.196 0.000 1.023 163 N CA 1.202 54.341 53.050 0.149 0.000 0.852 163 N CB -0.144 38.443 38.487 0.166 0.000 0.998 163 N HN 0.125 nan 8.380 nan 0.000 0.424 164 V N 1.185 121.191 119.914 0.153 0.000 2.287 164 V HA -0.257 3.863 4.120 0.000 0.000 0.248 164 V C 2.133 178.229 176.094 0.003 0.000 1.053 164 V CA 1.513 63.863 62.300 0.083 0.000 1.027 164 V CB -0.740 30.998 31.823 -0.142 0.000 0.646 164 V HN 0.270 nan 8.190 nan 0.000 0.447 165 Y N 1.131 121.379 120.300 -0.087 0.000 2.145 165 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 165 Y C 2.636 178.530 175.900 -0.010 0.000 1.145 165 Y CA 1.999 60.049 58.100 -0.084 0.000 1.148 165 Y CB -0.121 38.290 38.460 -0.082 0.000 0.981 165 Y HN 0.229 nan 8.280 nan 0.000 0.507 166 E N -0.031 120.325 120.200 0.260 0.000 2.106 166 E HA -0.176 4.174 4.350 0.000 0.000 0.192 166 E C 2.185 178.840 176.600 0.091 0.000 0.984 166 E CA 1.056 57.560 56.400 0.174 0.000 0.806 166 E CB -0.635 29.161 29.700 0.160 0.000 0.750 166 E HN 0.470 nan 8.360 nan 0.000 0.458 167 L N 1.420 122.738 121.223 0.158 0.000 2.017 167 L HA -0.208 4.132 4.340 0.000 0.000 0.208 167 L C 2.476 179.468 176.870 0.202 0.000 1.073 167 L CA 1.944 56.910 54.840 0.210 0.000 0.745 167 L CB -0.858 41.438 42.059 0.395 0.000 0.894 167 L HN 0.011 nan 8.230 nan 0.000 0.432 168 Q N 0.187 120.126 119.800 0.232 0.000 2.061 168 Q HA -0.291 4.049 4.340 0.000 0.000 0.204 168 Q C 2.370 178.342 176.000 -0.047 0.000 0.984 168 Q CA 2.471 58.363 55.803 0.148 0.000 0.846 168 Q CB -0.383 28.323 28.738 -0.053 0.000 0.902 168 Q HN 0.564 nan 8.270 nan 0.000 0.421 169 K N -0.964 119.332 120.400 -0.174 0.000 2.063 169 K HA -0.142 4.179 4.320 0.000 0.000 0.208 169 K C 1.841 178.373 176.600 -0.113 0.000 1.048 169 K CA 1.336 57.508 56.287 -0.191 0.000 0.928 169 K CB -0.327 32.056 32.500 -0.195 0.000 0.713 169 K HN 0.283 nan 8.250 nan 0.000 0.442 170 A N 1.046 123.838 122.820 -0.046 0.000 1.929 170 A HA -0.040 4.280 4.320 0.000 0.000 0.216 170 A C 2.071 179.628 177.584 -0.044 0.000 1.176 170 A CA 0.927 52.944 52.037 -0.033 0.000 0.628 170 A CB -0.444 18.554 19.000 -0.003 0.000 0.816 170 A HN 0.304 nan 8.150 nan 0.000 0.444 171 L N -0.494 120.716 121.223 -0.021 0.000 2.083 171 L HA -0.170 4.170 4.340 0.000 0.000 0.209 171 L C 2.429 179.265 176.870 -0.057 0.000 1.083 171 L CA 1.151 55.978 54.840 -0.022 0.000 0.752 171 L CB -0.471 41.597 42.059 0.015 0.000 0.899 171 L HN 0.382 nan 8.230 nan 0.000 0.433 172 I N -0.232 120.277 120.570 -0.102 0.000 2.202 172 I HA -0.250 3.920 4.170 0.000 0.000 0.242 172 I C 2.798 178.733 176.117 -0.305 0.000 1.091 172 I CA 1.076 62.266 61.300 -0.183 0.000 1.368 172 I CB -0.485 37.373 38.000 -0.235 0.000 1.058 172 I HN 0.179 nan 8.210 nan 0.000 0.410 173 A N 0.794 123.404 122.820 -0.350 0.000 1.986 173 A HA -0.190 4.130 4.320 0.000 0.000 0.220 173 A C 2.392 179.939 177.584 -0.063 0.000 1.171 173 A CA 1.971 53.852 52.037 -0.259 0.000 0.640 173 A CB -0.686 18.253 19.000 -0.101 0.000 0.811 173 A HN 0.470 nan 8.150 nan 0.000 0.451 174 A N -2.108 120.679 122.820 -0.055 0.000 2.169 174 A HA 0.411 4.731 4.320 0.000 0.000 0.212 174 A C 1.693 179.277 177.584 -0.001 0.000 1.153 174 A CA 1.256 53.284 52.037 -0.015 0.000 0.756 174 A CB -0.685 18.304 19.000 -0.019 0.000 0.813 174 A HN 1.941 nan 8.150 nan 0.000 0.471 175 G N -1.312 107.482 108.800 -0.010 0.000 2.141 175 G HA2 -0.085 3.875 3.960 0.000 0.000 0.195 175 G HA3 -0.085 3.875 3.960 0.000 0.000 0.195 175 G C 0.141 175.050 174.900 0.015 0.000 1.012 175 G CA 0.052 45.162 45.100 0.018 0.000 0.696 175 G HN 0.995 nan 8.290 nan 0.000 0.508 176 V N 0.210 120.123 119.914 -0.002 0.000 2.924 176 V HA 0.633 4.753 4.120 0.000 0.000 0.305 176 V C 1.447 177.554 176.094 0.021 0.000 1.073 176 V CA 1.161 63.463 62.300 0.003 0.000 1.098 176 V CB 1.496 33.313 31.823 -0.010 0.000 1.000 176 V HN 1.181 nan 8.190 nan 0.000 0.484 177 A N 4.027 126.861 122.820 0.023 0.000 2.035 177 A HA 0.660 4.980 4.320 0.000 0.000 0.208 177 A C 0.873 178.479 177.584 0.037 0.000 1.206 177 A CA 0.753 52.812 52.037 0.036 0.000 0.773 177 A CB -0.034 18.988 19.000 0.037 0.000 0.878 177 A HN 1.283 nan 8.150 nan 0.000 0.469 178 G N -0.825 107.984 108.800 0.014 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 -0.918 173.998 174.900 0.027 0.000 1.421 178 G CA 0.297 45.413 45.100 0.028 0.000 0.870 178 G HN 0.912 nan 8.290 nan 0.000 0.492 179 S N -0.135 115.624 115.700 0.098 0.000 2.540 179 S HA 0.733 5.203 4.470 0.000 0.000 0.275 179 S C -0.816 173.807 174.600 0.037 0.000 1.123 179 S CA -0.956 57.241 58.200 -0.005 0.000 0.907 179 S CB 1.658 64.915 63.200 0.095 0.000 1.081 179 S HN 1.174 nan 8.310 nan 0.000 0.476 180 H N -0.137 118.790 119.070 -0.238 0.000 2.529 180 H HA 0.699 5.255 4.556 0.000 0.000 0.348 180 H C -2.057 172.930 175.328 -0.568 0.000 1.152 180 H CA -0.910 55.079 56.048 -0.098 0.000 1.202 180 H CB 1.091 31.012 29.762 0.265 0.000 1.562 180 H HN 0.694 nan 8.280 nan 0.000 0.515 181 W N 1.986 123.474 121.300 0.315 0.000 2.883 181 W HA 0.285 4.945 4.660 0.000 0.000 0.335 181 W C -0.552 176.122 176.519 0.257 0.000 1.083 181 W CA -0.798 56.683 57.345 0.226 0.000 1.233 181 W CB 1.660 31.201 29.460 0.134 0.000 1.412 181 W HN 0.638 nan 8.180 nan 0.000 0.490 182 E N 0.730 121.063 120.200 0.221 0.000 2.202 182 E HA 0.278 4.628 4.350 0.000 0.000 0.272 182 E C -0.279 176.054 176.600 -0.445 0.000 0.951 182 E CA -0.731 55.577 56.400 -0.153 0.000 0.813 182 E CB 1.769 31.341 29.700 -0.213 0.000 1.151 182 E HN 0.439 nan 8.360 nan 0.000 0.398 183 D N 2.139 122.054 120.400 -0.810 0.000 2.856 183 D HA 0.009 4.649 4.640 0.000 0.000 0.242 183 D C -0.306 175.816 176.300 -0.296 0.000 1.226 183 D CA -0.028 53.555 54.000 -0.696 0.000 0.855 183 D CB -0.083 40.391 40.800 -0.544 0.000 1.065 183 D HN 0.311 nan 8.370 nan 0.000 0.462 184 Q N -0.253 119.407 119.800 -0.234 0.000 2.248 184 Q HA 0.403 4.743 4.340 0.000 0.000 0.263 184 Q C -0.609 175.304 176.000 -0.145 0.000 1.007 184 Q CA -1.433 54.258 55.803 -0.187 0.000 0.877 184 Q CB 2.273 30.895 28.738 -0.193 0.000 1.315 184 Q HN 0.235 nan 8.270 nan 0.000 0.454 185 L N 1.469 122.602 121.223 -0.151 0.000 2.418 185 L HA 0.152 4.492 4.340 0.000 0.000 0.274 185 L C 0.751 177.550 176.870 -0.117 0.000 1.135 185 L CA 0.680 55.452 54.840 -0.114 0.000 0.870 185 L CB 0.512 42.488 42.059 -0.138 0.000 1.154 185 L HN 0.865 nan 8.230 nan 0.000 0.462 186 A N 3.367 126.130 122.820 -0.095 0.000 1.892 186 A HA -0.218 4.102 4.320 0.000 0.000 0.218 186 A C 2.129 179.637 177.584 -0.127 0.000 1.188 186 A CA 2.164 54.119 52.037 -0.136 0.000 0.631 186 A CB -1.090 17.854 19.000 -0.093 0.000 0.822 186 A HN 1.021 nan 8.150 nan 0.000 0.447 187 S N -0.991 114.671 115.700 -0.063 0.000 2.469 187 S HA -0.066 4.404 4.470 0.000 0.000 0.238 187 S C 0.862 175.432 174.600 -0.050 0.000 0.998 187 S CA 1.339 59.515 58.200 -0.040 0.000 0.957 187 S CB -0.060 63.145 63.200 0.009 0.000 0.764 187 S HN 0.538 nan 8.310 nan 0.000 0.514 188 E N 0.501 120.656 120.200 -0.075 0.000 2.758 188 E HA 0.231 4.581 4.350 0.000 0.000 0.215 188 E C -0.218 176.308 176.600 -0.123 0.000 0.985 188 E CA -0.244 56.107 56.400 -0.081 0.000 1.102 188 E CB 0.258 29.909 29.700 -0.083 0.000 1.042 188 E HN 0.372 nan 8.360 nan 0.000 0.480 189 K N 2.389 122.699 120.400 -0.151 0.000 2.530 189 K HA -0.065 4.255 4.320 0.000 0.000 0.280 189 K C -0.139 176.377 176.600 -0.139 0.000 1.004 189 K CA 0.675 56.859 56.287 -0.171 0.000 1.071 189 K CB 0.406 32.766 32.500 -0.234 0.000 0.876 189 K HN -0.220 nan 8.250 nan 0.000 0.487 190 K N 1.889 122.215 120.400 -0.122 0.000 2.385 190 K HA 0.168 4.489 4.320 0.000 0.000 0.248 190 K C -0.498 176.069 176.600 -0.056 0.000 0.955 190 K CA -0.698 55.540 56.287 -0.081 0.000 0.816 190 K CB 1.764 34.218 32.500 -0.077 0.000 1.250 190 K HN 0.667 nan 8.250 nan 0.000 0.434 191 S N 0.160 115.867 115.700 0.012 0.000 2.568 191 S HA 0.091 4.561 4.470 0.000 0.000 0.282 191 S C 1.592 176.180 174.600 -0.020 0.000 1.338 191 S CA 0.498 58.753 58.200 0.093 0.000 1.045 191 S CB 0.389 63.748 63.200 0.265 0.000 0.873 191 S HN 0.672 nan 8.310 nan 0.000 0.516 192 G N 2.245 110.987 108.800 -0.095 0.000 2.517 192 G HA2 -0.202 3.758 3.960 0.000 0.000 0.222 192 G HA3 -0.202 3.758 3.960 0.000 0.000 0.222 192 G C 0.668 175.243 174.900 -0.542 0.000 1.109 192 G CA 1.108 45.991 45.100 -0.361 0.000 0.746 192 G HN 0.921 nan 8.290 nan 0.000 0.576 193 H N -1.151 117.912 119.070 -0.012 0.000 2.486 193 H HA 0.494 5.051 4.556 0.000 0.000 0.284 193 H C 0.151 175.488 175.328 0.015 0.000 1.103 193 H CA -0.511 55.529 56.048 -0.014 0.000 1.089 193 H CB 0.424 30.148 29.762 -0.065 0.000 1.603 193 H HN 0.144 nan 8.280 nan 0.000 0.557 194 L N 0.104 121.363 121.223 0.060 0.000 2.330 194 L HA 0.518 4.858 4.340 0.000 0.000 0.271 194 L C 1.076 177.951 176.870 0.009 0.000 1.013 194 L CA -1.101 53.773 54.840 0.056 0.000 0.816 194 L CB 1.808 43.903 42.059 0.061 0.000 1.287 194 L HN 0.300 nan 8.230 nan 0.000 0.435 195 G N -0.524 108.283 108.800 0.012 0.000 2.553 195 G HA2 0.420 4.380 3.960 0.000 0.000 0.278 195 G HA3 0.420 4.380 3.960 0.000 0.000 0.278 195 G C 0.662 175.548 174.900 -0.022 0.000 1.349 195 G CA 0.094 45.190 45.100 -0.007 0.000 1.037 195 G HN 1.012 nan 8.290 nan 0.000 0.508 196 G N -1.338 107.446 108.800 -0.027 0.000 2.221 196 G HA2 -0.248 3.712 3.960 0.000 0.000 0.265 196 G HA3 -0.248 3.712 3.960 0.000 0.000 0.265 196 G C 0.307 175.160 174.900 -0.079 0.000 1.041 196 G CA 0.619 45.697 45.100 -0.036 0.000 0.807 196 G HN 0.658 nan 8.290 nan 0.000 0.502 197 K N -0.390 119.951 120.400 -0.098 0.000 2.205 197 K HA 0.529 4.849 4.320 0.000 0.000 0.279 197 K C 0.003 176.490 176.600 -0.188 0.000 1.027 197 K CA -0.544 55.658 56.287 -0.141 0.000 0.932 197 K CB 2.161 34.577 32.500 -0.140 0.000 1.032 197 K HN 0.052 nan 8.250 nan 0.000 0.466 198 V N 5.180 124.944 119.914 -0.250 0.000 2.407 198 V HA 0.279 4.399 4.120 0.000 0.000 0.291 198 V C -0.034 175.907 176.094 -0.256 0.000 1.018 198 V CA -0.869 61.225 62.300 -0.344 0.000 0.842 198 V CB 1.061 32.502 31.823 -0.636 0.000 0.996 198 V HN 0.614 nan 8.190 nan 0.000 0.426 199 L N 5.224 126.328 121.223 -0.198 0.000 2.456 199 L HA 0.604 4.944 4.340 0.000 0.000 0.257 199 L C -0.083 176.718 176.870 -0.116 0.000 1.162 199 L CA -0.521 54.229 54.840 -0.150 0.000 0.808 199 L CB 1.124 43.113 42.059 -0.117 0.000 1.136 199 L HN 0.600 nan 8.230 nan 0.000 0.466 200 I N -1.405 119.116 120.570 -0.081 0.000 2.863 200 I HA 0.630 4.800 4.170 0.000 0.000 0.311 200 I C -2.575 173.544 176.117 0.004 0.000 1.026 200 I CA -2.960 58.320 61.300 -0.033 0.000 1.077 200 I CB 0.134 38.123 38.000 -0.020 0.000 1.262 200 I HN 0.230 nan 8.210 nan 0.000 0.461 201 P HA 0.068 nan 4.420 nan 0.000 0.266 201 P C 0.560 177.915 177.300 0.091 0.000 1.193 201 P CA 0.212 63.333 63.100 0.035 0.000 0.770 201 P CB 0.331 32.042 31.700 0.018 0.000 0.836 202 T N 0.893 115.516 114.554 0.115 0.000 2.699 202 T HA -0.227 4.123 4.350 0.000 0.000 0.268 202 T C 1.678 176.505 174.700 0.212 0.000 1.036 202 T CA 1.635 63.862 62.100 0.212 0.000 1.147 202 T CB -0.423 68.526 68.868 0.135 0.000 0.862 202 T HN 0.473 nan 8.240 nan 0.000 0.446 203 Q N 1.009 120.870 119.800 0.102 0.000 2.167 203 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 203 Q C 2.194 178.196 176.000 0.005 0.000 0.970 203 Q CA 1.547 57.373 55.803 0.039 0.000 0.855 203 Q CB -0.375 28.373 28.738 0.015 0.000 0.911 203 Q HN 0.611 nan 8.270 nan 0.000 0.438 204 Q N -1.209 118.611 119.800 0.033 0.000 2.124 204 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 204 Q C 1.923 177.932 176.000 0.014 0.000 0.977 204 Q CA 1.384 57.195 55.803 0.014 0.000 0.850 204 Q CB -0.196 28.560 28.738 0.030 0.000 0.901 204 Q HN 0.666 nan 8.270 nan 0.000 0.429 205 H N -0.322 118.709 119.070 -0.065 0.000 2.428 205 H HA -0.030 4.526 4.556 0.000 0.000 0.296 205 H C 1.957 177.131 175.328 -0.257 0.000 1.062 205 H CA 0.957 56.904 56.048 -0.168 0.000 1.350 205 H CB 0.231 29.845 29.762 -0.248 0.000 1.403 205 H HN 0.297 nan 8.280 nan 0.000 0.533 206 I N 0.346 120.784 120.570 -0.220 0.000 2.315 206 I HA -0.245 3.925 4.170 0.000 0.000 0.248 206 I C 2.620 178.446 176.117 -0.485 0.000 1.117 206 I CA 0.853 61.891 61.300 -0.437 0.000 1.404 206 I CB -0.181 37.583 38.000 -0.394 0.000 1.071 206 I HN 0.214 nan 8.210 nan 0.000 0.419 207 R N 0.039 120.360 120.500 -0.299 0.000 2.081 207 R HA -0.123 4.217 4.340 0.000 0.000 0.235 207 R C 2.326 178.473 176.300 -0.255 0.000 1.131 207 R CA 1.835 57.795 56.100 -0.233 0.000 0.960 207 R CB -0.519 29.702 30.300 -0.133 0.000 0.856 207 R HN 0.327 nan 8.270 nan 0.000 0.436 208 T N 1.744 116.127 114.554 -0.286 0.000 2.708 208 T HA -0.097 4.253 4.350 0.000 0.000 0.266 208 T C 1.878 176.277 174.700 -0.503 0.000 1.037 208 T CA 1.113 63.009 62.100 -0.340 0.000 1.146 208 T CB -0.155 68.563 68.868 -0.250 0.000 0.865 208 T HN 0.141 nan 8.240 nan 0.000 0.435 209 L N 0.608 121.495 121.223 -0.560 0.000 2.131 209 L HA -0.110 4.230 4.340 0.000 0.000 0.210 209 L C 2.855 179.549 176.870 -0.293 0.000 1.092 209 L CA 1.110 55.676 54.840 -0.457 0.000 0.759 209 L CB -1.008 40.824 42.059 -0.378 0.000 0.903 209 L HN 0.291 nan 8.230 nan 0.000 0.435 210 T N -1.464 112.921 114.554 -0.282 0.000 2.812 210 T HA -0.172 4.178 4.350 0.000 0.000 0.264 210 T C 2.172 176.852 174.700 -0.034 0.000 1.042 210 T CA 1.654 63.689 62.100 -0.108 0.000 1.140 210 T CB -0.048 68.736 68.868 -0.141 0.000 0.870 210 T HN 0.260 nan 8.240 nan 0.000 0.445 211 S N 0.799 116.418 115.700 -0.136 0.000 2.383 211 S HA -0.013 4.457 4.470 0.000 0.000 0.227 211 S C 2.331 176.814 174.600 -0.195 0.000 1.026 211 S CA 1.186 59.329 58.200 -0.095 0.000 0.981 211 S CB -0.419 62.716 63.200 -0.109 0.000 0.818 211 S HN 0.497 nan 8.310 nan 0.000 0.472 212 A N 1.334 123.911 122.820 -0.405 0.000 1.930 212 A HA 0.003 4.323 4.320 0.000 0.000 0.217 212 A C 2.117 179.561 177.584 -0.234 0.000 1.175 212 A CA 1.722 53.448 52.037 -0.518 0.000 0.627 212 A CB -0.611 17.832 19.000 -0.928 0.000 0.815 212 A HN 0.524 nan 8.150 nan 0.000 0.443 213 R N -0.614 119.811 120.500 -0.125 0.000 2.090 213 R HA -0.003 4.337 4.340 0.000 0.000 0.228 213 R C 1.855 178.170 176.300 0.025 0.000 1.110 213 R CA 1.335 57.425 56.100 -0.017 0.000 0.973 213 R CB -0.720 29.591 30.300 0.018 0.000 0.869 213 R HN 0.405 nan 8.270 nan 0.000 0.440 214 L N 0.250 121.492 121.223 0.031 0.000 2.017 214 L HA 0.028 4.368 4.340 0.000 0.000 0.208 214 L C 2.093 178.923 176.870 -0.067 0.000 1.073 214 L CA 2.230 57.010 54.840 -0.101 0.000 0.745 214 L CB -0.959 40.974 42.059 -0.209 0.000 0.894 214 L HN 0.255 nan 8.230 nan 0.000 0.432 215 A N -0.504 122.188 122.820 -0.213 0.000 1.908 215 A HA -0.140 4.180 4.320 0.000 0.000 0.218 215 A C 2.451 179.900 177.584 -0.226 0.000 1.181 215 A CA 1.933 53.644 52.037 -0.544 0.000 0.627 215 A CB -1.196 17.227 19.000 -0.961 0.000 0.818 215 A HN 0.588 nan 8.150 nan 0.000 0.445 216 A N -0.129 122.617 122.820 -0.124 0.000 1.902 216 A HA -0.175 4.145 4.320 0.000 0.000 0.217 216 A C 1.804 179.413 177.584 0.043 0.000 1.181 216 A CA 1.888 53.915 52.037 -0.017 0.000 0.623 216 A CB -0.555 18.463 19.000 0.030 0.000 0.818 216 A HN 0.458 nan 8.150 nan 0.000 0.443 217 D N -0.276 120.151 120.400 0.046 0.000 2.117 217 D HA -0.093 4.547 4.640 0.000 0.000 0.198 217 D C 2.044 178.404 176.300 0.100 0.000 0.982 217 D CA 1.444 55.513 54.000 0.114 0.000 0.828 217 D CB -0.408 40.508 40.800 0.193 0.000 0.967 217 D HN 0.205 nan 8.370 nan 0.000 0.464 218 V N 1.125 121.075 119.914 0.061 0.000 2.490 218 V HA -0.148 3.972 4.120 0.000 0.000 0.250 218 V C 2.203 178.349 176.094 0.086 0.000 1.061 218 V CA 1.605 63.947 62.300 0.071 0.000 1.064 218 V CB -0.588 31.302 31.823 0.110 0.000 0.670 218 V HN 0.178 nan 8.190 nan 0.000 0.461 219 A N -0.817 122.054 122.820 0.084 0.000 2.251 219 A HA 0.091 4.411 4.320 0.000 0.000 0.209 219 A C 1.087 178.781 177.584 0.183 0.000 1.187 219 A CA 0.734 52.865 52.037 0.157 0.000 0.823 219 A CB -0.443 18.618 19.000 0.101 0.000 0.846 219 A HN 0.600 nan 8.150 nan 0.000 0.486 220 D N -1.268 119.211 120.400 0.132 0.000 2.723 220 D HA -0.141 4.499 4.640 0.000 0.000 0.236 220 D C -0.149 176.248 176.300 0.162 0.000 1.138 220 D CA 1.152 55.232 54.000 0.133 0.000 0.676 220 D CB -1.772 39.083 40.800 0.092 0.000 1.069 220 D HN 0.951 nan 8.370 nan 0.000 0.430 221 V N -2.941 117.079 119.914 0.176 0.000 2.876 221 V HA 0.798 4.918 4.120 0.000 0.000 0.312 221 V C -2.244 173.986 176.094 0.226 0.000 1.085 221 V CA -1.434 60.974 62.300 0.180 0.000 0.945 221 V CB 2.262 34.175 31.823 0.149 0.000 1.017 221 V HN -0.057 nan 8.190 nan 0.000 0.428 222 P HA 0.159 nan 4.420 nan 0.000 0.235 222 P C 0.322 177.704 177.300 0.135 0.000 1.725 222 P CA -0.076 63.192 63.100 0.279 0.000 0.894 222 P CB -0.618 31.097 31.700 0.025 0.000 1.704 223 T N 0.460 115.105 114.554 0.150 0.000 2.891 223 T HA 0.010 4.360 4.350 0.000 0.000 0.296 223 T C 0.798 175.565 174.700 0.111 0.000 1.025 223 T CA 0.250 62.416 62.100 0.110 0.000 1.149 223 T CB 0.377 69.308 68.868 0.106 0.000 1.007 223 T HN -0.040 nan 8.240 nan 0.000 0.528 224 V N 5.240 125.213 119.914 0.099 0.000 2.470 224 V HA 0.120 4.240 4.120 0.000 0.000 0.276 224 V C 0.457 176.654 176.094 0.172 0.000 1.040 224 V CA -0.315 62.060 62.300 0.125 0.000 1.008 224 V CB 0.803 32.714 31.823 0.146 0.000 0.990 224 V HN 0.662 nan 8.190 nan 0.000 0.477 225 V N 7.502 127.536 119.914 0.200 0.000 2.394 225 V HA 0.465 4.585 4.120 0.000 0.000 0.282 225 V C 0.028 176.299 176.094 0.295 0.000 1.031 225 V CA -0.334 62.125 62.300 0.265 0.000 0.881 225 V CB 1.489 33.429 31.823 0.194 0.000 0.982 225 V HN 0.636 nan 8.190 nan 0.000 0.451 226 I N 4.069 124.868 120.570 0.382 0.000 2.404 226 I HA 0.699 4.869 4.170 0.000 0.000 0.293 226 I C 0.286 176.681 176.117 0.463 0.000 0.992 226 I CA -0.563 60.977 61.300 0.401 0.000 1.149 226 I CB 1.887 40.136 38.000 0.416 0.000 1.315 226 I HN 0.649 nan 8.210 nan 0.000 0.446 227 A N 6.919 129.981 122.820 0.403 0.000 2.292 227 A HA 0.713 5.033 4.320 0.000 0.000 0.319 227 A C -0.385 177.437 177.584 0.396 0.000 1.206 227 A CA -0.573 51.691 52.037 0.378 0.000 0.835 227 A CB 0.921 20.083 19.000 0.270 0.000 1.164 227 A HN 0.829 nan 8.150 nan 0.000 0.505 228 R N 1.460 122.118 120.500 0.264 0.000 2.562 228 R HA 0.640 4.981 4.340 0.000 0.000 0.298 228 R C -1.083 175.143 176.300 -0.123 0.000 0.961 228 R CA -0.120 55.944 56.100 -0.060 0.000 0.881 228 R CB 1.740 31.727 30.300 -0.521 0.000 1.159 228 R HN 0.638 nan 8.270 nan 0.000 0.450 229 T N 1.100 115.568 114.554 -0.143 0.000 2.829 229 T HA 0.264 4.614 4.350 0.000 0.000 0.280 229 T C -0.419 174.123 174.700 -0.264 0.000 0.999 229 T CA -0.633 61.403 62.100 -0.106 0.000 0.983 229 T CB 1.263 70.177 68.868 0.076 0.000 0.968 229 T HN 0.671 nan 8.240 nan 0.000 0.446 230 D N 3.406 123.654 120.400 -0.253 0.000 2.424 230 D HA 0.225 4.865 4.640 0.000 0.000 0.220 230 D C 1.585 177.761 176.300 -0.207 0.000 1.150 230 D CA -0.012 53.830 54.000 -0.264 0.000 0.831 230 D CB 0.660 41.300 40.800 -0.266 0.000 0.981 230 D HN 0.666 nan 8.370 nan 0.000 0.500 231 A N 0.847 123.556 122.820 -0.185 0.000 2.121 231 A HA -0.160 4.160 4.320 0.000 0.000 0.218 231 A C 2.055 179.533 177.584 -0.175 0.000 1.154 231 A CA 0.809 52.737 52.037 -0.182 0.000 0.679 231 A CB -0.134 18.742 19.000 -0.206 0.000 0.795 231 A HN 0.071 nan 8.150 nan 0.000 0.458 232 E N 0.129 120.227 120.200 -0.170 0.000 2.085 232 E HA -0.170 4.180 4.350 0.000 0.000 0.194 232 E C 1.798 178.333 176.600 -0.109 0.000 0.994 232 E CA 1.532 57.848 56.400 -0.139 0.000 0.801 232 E CB -0.088 29.527 29.700 -0.143 0.000 0.743 232 E HN 0.546 nan 8.360 nan 0.000 0.453 233 A N -0.038 122.714 122.820 -0.114 0.000 2.192 233 A HA 0.480 4.800 4.320 0.000 0.000 0.208 233 A C 1.054 178.587 177.584 -0.084 0.000 1.220 233 A CA 0.460 52.447 52.037 -0.084 0.000 0.900 233 A CB 0.211 19.167 19.000 -0.074 0.000 0.937 233 A HN 0.192 nan 8.150 nan 0.000 0.487 234 A N 1.026 123.780 122.820 -0.110 0.000 2.524 234 A HA 0.423 4.743 4.320 0.000 0.000 0.250 234 A C 1.135 178.672 177.584 -0.079 0.000 1.078 234 A CA 0.846 52.820 52.037 -0.105 0.000 0.761 234 A CB -0.260 18.660 19.000 -0.134 0.000 1.012 234 A HN 0.774 nan 8.150 nan 0.000 0.500 235 T N 0.555 115.076 114.554 -0.054 0.000 3.085 235 T HA 0.504 4.854 4.350 0.000 0.000 0.264 235 T C 0.088 174.787 174.700 -0.001 0.000 1.019 235 T CA -0.011 62.077 62.100 -0.019 0.000 0.910 235 T CB -0.648 68.219 68.868 -0.002 0.000 1.059 235 T HN 0.381 nan 8.240 nan 0.000 0.542 236 L N 0.911 122.112 121.223 -0.037 0.000 2.371 236 L HA 0.761 5.101 4.340 0.000 0.000 0.262 236 L C -1.079 175.747 176.870 -0.072 0.000 1.006 236 L CA -1.410 53.412 54.840 -0.029 0.000 0.818 236 L CB 2.691 44.696 42.059 -0.091 0.000 1.354 236 L HN 0.181 nan 8.230 nan 0.000 0.415 237 I N -0.278 120.291 120.570 -0.001 0.000 2.827 237 I HA 0.205 4.375 4.170 0.000 0.000 0.298 237 I C 0.996 177.167 176.117 0.090 0.000 1.235 237 I CA -0.263 61.028 61.300 -0.015 0.000 1.021 237 I CB 2.658 40.663 38.000 0.009 0.000 1.259 237 I HN 0.827 nan 8.210 nan 0.000 0.427 238 T N 1.510 116.094 114.554 0.050 0.000 2.951 238 T HA 0.057 4.407 4.350 0.000 0.000 0.268 238 T C 0.678 175.528 174.700 0.250 0.000 1.073 238 T CA 0.904 63.140 62.100 0.226 0.000 1.134 238 T CB -0.089 68.864 68.868 0.143 0.000 0.884 238 T HN 0.468 nan 8.240 nan 0.000 0.479 239 S N 0.569 116.282 115.700 0.022 0.000 2.570 239 S HA 0.430 4.901 4.470 0.000 0.000 0.270 239 S C -1.335 173.006 174.600 -0.433 0.000 1.149 239 S CA -0.326 57.747 58.200 -0.212 0.000 0.837 239 S CB 1.758 64.923 63.200 -0.059 0.000 1.124 239 S HN 0.415 nan 8.310 nan 0.000 0.465 240 D N 2.223 122.230 120.400 -0.655 0.000 2.424 240 D HA 0.076 4.717 4.640 0.000 0.000 0.220 240 D C 1.485 177.665 176.300 -0.201 0.000 1.150 240 D CA -0.073 53.664 54.000 -0.437 0.000 0.831 240 D CB 0.091 40.566 40.800 -0.543 0.000 0.981 240 D HN 0.239 nan 8.370 nan 0.000 0.500 241 V N 0.389 120.213 119.914 -0.149 0.000 2.407 241 V HA -0.139 3.981 4.120 0.000 0.000 0.248 241 V C 0.377 176.448 176.094 -0.038 0.000 1.055 241 V CA 1.591 63.851 62.300 -0.068 0.000 1.049 241 V CB -0.352 31.448 31.823 -0.039 0.000 0.662 241 V HN 0.144 nan 8.190 nan 0.000 0.455 242 D N 0.085 120.467 120.400 -0.031 0.000 2.325 242 D HA 0.065 4.705 4.640 0.000 0.000 0.251 242 D C 1.162 177.464 176.300 0.003 0.000 1.196 242 D CA 0.079 54.079 54.000 -0.001 0.000 0.866 242 D CB 1.394 42.206 40.800 0.020 0.000 1.101 242 D HN 0.498 nan 8.370 nan 0.000 0.476 243 E N 2.541 122.744 120.200 0.005 0.000 2.219 243 E HA -0.206 4.144 4.350 0.000 0.000 0.198 243 E C 1.537 178.145 176.600 0.013 0.000 0.998 243 E CA 0.874 57.275 56.400 0.002 0.000 0.818 243 E CB 0.264 29.965 29.700 0.002 0.000 0.741 243 E HN 0.421 nan 8.360 nan 0.000 0.477 244 R N 0.475 120.998 120.500 0.039 0.000 2.235 244 R HA -0.078 4.262 4.340 0.000 0.000 0.213 244 R C 1.142 177.523 176.300 0.134 0.000 1.059 244 R CA 0.917 57.059 56.100 0.070 0.000 0.997 244 R CB 0.182 30.528 30.300 0.077 0.000 0.884 244 R HN 0.153 nan 8.270 nan 0.000 0.462 245 D N -0.181 120.289 120.400 0.116 0.000 2.338 245 D HA -0.042 4.598 4.640 0.000 0.000 0.208 245 D C 1.570 177.962 176.300 0.155 0.000 0.997 245 D CA 0.406 54.525 54.000 0.199 0.000 0.880 245 D CB 0.090 40.950 40.800 0.102 0.000 0.980 245 D HN 0.173 nan 8.370 nan 0.000 0.509 246 Q N 0.554 120.372 119.800 0.031 0.000 2.133 246 Q HA -0.150 4.190 4.340 0.000 0.000 0.208 246 Q C -0.709 175.245 176.000 -0.077 0.000 0.991 246 Q CA 1.557 57.349 55.803 -0.018 0.000 0.867 246 Q CB -0.870 27.847 28.738 -0.036 0.000 0.911 246 Q HN 0.268 nan 8.270 nan 0.000 0.417 247 P HA -0.167 nan 4.420 nan 0.000 0.220 247 P C 0.231 177.221 177.300 -0.516 0.000 1.144 247 P CA 1.256 64.090 63.100 -0.443 0.000 0.800 247 P CB 0.005 31.279 31.700 -0.710 0.000 0.772 248 F N -2.174 117.778 119.950 0.004 0.000 2.731 248 F HA 0.139 4.666 4.527 0.000 0.000 0.298 248 F C 1.170 176.982 175.800 0.020 0.000 1.106 248 F CA -0.389 57.617 58.000 0.010 0.000 1.329 248 F CB -0.301 38.702 39.000 0.004 0.000 1.100 248 F HN -0.249 nan 8.300 nan 0.000 0.592 249 I N 1.979 122.640 120.570 0.152 0.000 2.587 249 I HA -0.048 4.122 4.170 0.000 0.000 0.284 249 I C 1.832 178.016 176.117 0.111 0.000 1.134 249 I CA 0.401 61.779 61.300 0.130 0.000 1.410 249 I CB 0.204 38.257 38.000 0.089 0.000 1.392 249 I HN 0.209 nan 8.210 nan 0.000 0.545 250 T N 1.825 116.453 114.554 0.123 0.000 2.985 250 T HA 0.102 4.452 4.350 0.000 0.000 0.266 250 T C 1.379 176.135 174.700 0.093 0.000 1.076 250 T CA 0.803 62.959 62.100 0.093 0.000 1.135 250 T CB 0.298 69.215 68.868 0.082 0.000 0.890 250 T HN 0.936 nan 8.240 nan 0.000 0.480 251 G N 0.956 109.839 108.800 0.138 0.000 2.259 251 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 251 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 251 G C -0.139 174.808 174.900 0.078 0.000 1.001 251 G CA -0.063 45.116 45.100 0.132 0.000 0.627 251 G HN 0.675 nan 8.290 nan 0.000 0.501 252 E N 1.208 121.442 120.200 0.057 0.000 2.383 252 E HA 0.598 4.948 4.350 0.000 0.000 0.264 252 E C 0.430 177.005 176.600 -0.041 0.000 1.050 252 E CA -0.028 56.376 56.400 0.007 0.000 0.896 252 E CB 0.620 30.333 29.700 0.021 0.000 0.982 252 E HN 0.247 nan 8.360 nan 0.000 0.424 253 R N 0.847 121.287 120.500 -0.100 0.000 2.807 253 R HA 0.373 4.713 4.340 0.000 0.000 0.276 253 R C -0.231 176.009 176.300 -0.101 0.000 0.979 253 R CA -0.653 55.340 56.100 -0.179 0.000 0.928 253 R CB 1.871 31.981 30.300 -0.315 0.000 1.191 253 R HN 0.734 nan 8.270 nan 0.000 0.471 254 T N -2.026 112.477 114.554 -0.085 0.000 2.912 254 T HA 0.338 4.688 4.350 0.000 0.000 0.280 254 T C 1.239 175.862 174.700 -0.128 0.000 0.989 254 T CA -0.809 61.256 62.100 -0.059 0.000 0.995 254 T CB 1.545 70.429 68.868 0.026 0.000 1.077 254 T HN 0.481 nan 8.240 nan 0.000 0.531 255 R N 0.225 120.660 120.500 -0.107 0.000 2.127 255 R HA -0.101 4.239 4.340 0.000 0.000 0.238 255 R C 2.003 178.183 176.300 -0.200 0.000 1.134 255 R CA 1.763 57.788 56.100 -0.124 0.000 0.975 255 R CB -0.299 29.950 30.300 -0.086 0.000 0.865 255 R HN 0.726 nan 8.270 nan 0.000 0.447 256 E N -1.060 118.954 120.200 -0.309 0.000 2.418 256 E HA 0.025 4.375 4.350 0.000 0.000 0.197 256 E C 1.024 177.243 176.600 -0.636 0.000 1.026 256 E CA 0.768 56.846 56.400 -0.537 0.000 0.862 256 E CB 0.332 29.503 29.700 -0.882 0.000 0.799 256 E HN 0.523 nan 8.360 nan 0.000 0.518 257 G N -0.343 108.184 108.800 -0.455 0.000 2.159 257 G HA2 -0.247 3.713 3.960 0.000 0.000 0.227 257 G HA3 -0.247 3.713 3.960 0.000 0.000 0.227 257 G C -0.063 174.705 174.900 -0.221 0.000 0.986 257 G CA -0.309 44.597 45.100 -0.324 0.000 0.651 257 G HN 0.117 nan 8.290 nan 0.000 0.523 258 F N 0.002 119.926 119.950 -0.043 0.000 2.399 258 F HA 0.711 5.238 4.527 0.000 0.000 0.313 258 F C 0.762 176.552 175.800 -0.016 0.000 1.202 258 F CA -1.197 56.835 58.000 0.054 0.000 1.192 258 F CB 0.237 39.267 39.000 0.051 0.000 1.256 258 F HN 0.032 nan 8.300 nan 0.000 0.558 259 Y N 0.540 120.975 120.300 0.224 0.000 2.377 259 Y HA 0.481 5.031 4.550 0.000 0.000 0.339 259 Y C 0.325 176.283 175.900 0.095 0.000 1.011 259 Y CA -1.226 56.948 58.100 0.123 0.000 1.093 259 Y CB 0.979 39.495 38.460 0.093 0.000 1.201 259 Y HN 0.223 nan 8.280 nan 0.000 0.455 260 R N 1.213 121.837 120.500 0.207 0.000 2.490 260 R HA 0.398 4.739 4.340 0.000 0.000 0.280 260 R C -0.197 176.190 176.300 0.145 0.000 1.077 260 R CA -0.087 56.095 56.100 0.136 0.000 1.065 260 R CB 1.208 31.564 30.300 0.094 0.000 1.003 260 R HN 0.748 nan 8.270 nan 0.000 0.470 261 T N 1.212 115.829 114.554 0.104 0.000 2.916 261 T HA 0.297 4.647 4.350 0.000 0.000 0.305 261 T C -1.045 173.705 174.700 0.084 0.000 1.119 261 T CA -0.837 61.330 62.100 0.112 0.000 1.008 261 T CB 1.026 69.948 68.868 0.090 0.000 1.129 261 T HN 0.379 nan 8.240 nan 0.000 0.480 262 K N 4.374 124.854 120.400 0.132 0.000 2.349 262 K HA 0.232 4.552 4.320 0.000 0.000 0.289 262 K C 0.984 177.592 176.600 0.015 0.000 1.064 262 K CA -0.637 55.713 56.287 0.105 0.000 0.947 262 K CB 0.279 32.890 32.500 0.185 0.000 1.007 262 K HN 0.600 nan 8.250 nan 0.000 0.478 263 N N 1.808 120.493 118.700 -0.025 0.000 2.366 263 N HA 0.437 5.177 4.740 0.000 0.000 0.277 263 N C 0.473 175.937 175.510 -0.077 0.000 1.275 263 N CA -0.115 52.884 53.050 -0.086 0.000 0.964 263 N CB 0.736 39.182 38.487 -0.069 0.000 1.167 263 N HN 0.607 nan 8.380 nan 0.000 0.568 264 G N -1.231 107.511 108.800 -0.097 0.000 2.353 264 G HA2 -0.131 3.829 3.960 0.000 0.000 0.615 264 G HA3 -0.131 3.829 3.960 0.000 0.000 0.615 264 G C 0.188 175.041 174.900 -0.079 0.000 1.280 264 G CA -0.180 44.881 45.100 -0.065 0.000 1.000 264 G HN 0.649 nan 8.290 nan 0.000 0.516 265 I N 0.191 120.746 120.570 -0.026 0.000 2.439 265 I HA 0.010 4.180 4.170 0.000 0.000 0.251 265 I C 2.385 178.528 176.117 0.043 0.000 1.139 265 I CA 2.258 63.568 61.300 0.016 0.000 1.438 265 I CB -0.096 37.947 38.000 0.070 0.000 1.085 265 I HN 0.828 nan 8.210 nan 0.000 0.427 266 E N 1.169 121.391 120.200 0.036 0.000 2.058 266 E HA -0.227 4.123 4.350 0.000 0.000 0.194 266 E C -0.703 175.875 176.600 -0.037 0.000 0.997 266 E CA 1.651 58.104 56.400 0.089 0.000 0.801 266 E CB -0.685 29.143 29.700 0.213 0.000 0.746 266 E HN 0.379 nan 8.360 nan 0.000 0.450 267 P HA -0.082 nan 4.420 nan 0.000 0.217 267 P C 1.123 178.255 177.300 -0.280 0.000 1.150 267 P CA 1.088 63.734 63.100 -0.757 0.000 0.832 267 P CB 0.037 31.159 31.700 -0.962 0.000 0.787 268 C N -1.155 118.063 119.300 -0.136 0.000 2.425 268 C HA -0.077 4.383 4.460 0.000 0.000 0.277 268 C C 2.626 177.740 174.990 0.207 0.000 1.280 268 C CA 0.560 59.580 59.018 0.004 0.000 1.744 268 C CB -1.676 26.039 27.740 -0.042 0.000 1.989 268 C HN 0.184 nan 8.230 nan 0.000 0.491 269 I N 1.356 122.060 120.570 0.223 0.000 2.252 269 I HA -0.190 3.980 4.170 0.000 0.000 0.245 269 I C 2.778 178.951 176.117 0.093 0.000 1.102 269 I CA 1.550 62.973 61.300 0.205 0.000 1.385 269 I CB -0.576 37.520 38.000 0.159 0.000 1.064 269 I HN 0.274 nan 8.210 nan 0.000 0.414 270 A N 0.987 123.851 122.820 0.073 0.000 1.858 270 A HA -0.221 4.099 4.320 0.000 0.000 0.216 270 A C 2.391 179.945 177.584 -0.050 0.000 1.190 270 A CA 1.635 53.712 52.037 0.066 0.000 0.617 270 A CB -0.642 18.465 19.000 0.178 0.000 0.827 270 A HN 0.291 nan 8.150 nan 0.000 0.443 271 R N -0.581 119.825 120.500 -0.156 0.000 2.096 271 R HA -0.085 4.255 4.340 0.000 0.000 0.235 271 R C 2.449 178.340 176.300 -0.681 0.000 1.127 271 R CA 1.184 56.990 56.100 -0.492 0.000 0.968 271 R CB -0.477 29.555 30.300 -0.447 0.000 0.861 271 R HN 0.530 nan 8.270 nan 0.000 0.440 272 A N 1.485 124.187 122.820 -0.198 0.000 1.902 272 A HA -0.200 4.120 4.320 0.000 0.000 0.217 272 A C 1.873 179.439 177.584 -0.031 0.000 1.181 272 A CA 1.436 53.477 52.037 0.007 0.000 0.623 272 A CB -0.244 18.881 19.000 0.209 0.000 0.818 272 A HN 0.216 nan 8.150 nan 0.000 0.443 273 K N -0.368 120.026 120.400 -0.010 0.000 2.097 273 K HA -0.002 4.318 4.320 0.000 0.000 0.205 273 K C 2.226 178.867 176.600 0.068 0.000 1.050 273 K CA 1.040 57.387 56.287 0.100 0.000 0.938 273 K CB -0.274 32.323 32.500 0.162 0.000 0.718 273 K HN 0.437 nan 8.250 nan 0.000 0.442 274 A N 0.494 123.304 122.820 -0.017 0.000 1.968 274 A HA -0.125 4.195 4.320 0.000 0.000 0.217 274 A C 1.538 179.264 177.584 0.237 0.000 1.169 274 A CA 1.128 53.202 52.037 0.062 0.000 0.638 274 A CB -0.445 18.544 19.000 -0.017 0.000 0.812 274 A HN 0.234 nan 8.150 nan 0.000 0.446 275 Y N -0.515 119.882 120.300 0.162 0.000 2.420 275 Y HA 0.249 4.799 4.550 0.000 0.000 0.292 275 Y C 2.751 178.713 175.900 0.104 0.000 1.119 275 Y CA -0.401 57.822 58.100 0.206 0.000 1.229 275 Y CB -1.271 37.310 38.460 0.202 0.000 1.026 275 Y HN 0.302 nan 8.280 nan 0.000 0.554 276 A N 1.298 124.131 122.820 0.023 0.000 1.929 276 A HA -0.242 4.078 4.320 0.000 0.000 0.221 276 A C -0.067 177.313 177.584 -0.340 0.000 1.211 276 A CA 2.322 54.170 52.037 -0.314 0.000 0.657 276 A CB -1.879 16.495 19.000 -1.043 0.000 0.827 276 A HN 0.311 nan 8.150 nan 0.000 0.462 277 P HA -0.037 nan 4.420 nan 0.000 0.226 277 P C 0.346 177.241 177.300 -0.674 0.000 1.153 277 P CA 0.806 63.572 63.100 -0.557 0.000 0.777 277 P CB -0.080 31.191 31.700 -0.716 0.000 0.794 278 F N -1.375 118.549 119.950 -0.043 0.000 2.668 278 F HA 0.494 5.021 4.527 0.000 0.000 0.301 278 F C 0.769 176.563 175.800 -0.010 0.000 1.106 278 F CA -0.504 57.467 58.000 -0.048 0.000 1.289 278 F CB 0.159 39.118 39.000 -0.067 0.000 1.006 278 F HN -0.227 nan 8.300 nan 0.000 0.535 279 A N -0.157 122.740 122.820 0.129 0.000 2.427 279 A HA 0.472 4.792 4.320 0.000 0.000 0.298 279 A C 0.155 177.838 177.584 0.164 0.000 1.036 279 A CA -0.598 51.540 52.037 0.168 0.000 0.701 279 A CB 0.912 20.046 19.000 0.223 0.000 1.250 279 A HN 0.063 nan 8.150 nan 0.000 0.412 280 D N 0.731 121.258 120.400 0.211 0.000 2.277 280 D HA 0.121 4.761 4.640 0.000 0.000 0.208 280 D C -0.028 176.441 176.300 0.282 0.000 0.962 280 D CA 1.520 55.692 54.000 0.287 0.000 0.865 280 D CB 0.174 41.176 40.800 0.337 0.000 0.939 280 D HN 0.436 nan 8.370 nan 0.000 0.510 281 L N -0.012 121.368 121.223 0.261 0.000 2.506 281 L HA 0.421 4.761 4.340 0.000 0.000 0.257 281 L C -0.926 176.139 176.870 0.325 0.000 0.964 281 L CA -0.510 54.490 54.840 0.268 0.000 0.836 281 L CB 3.032 45.258 42.059 0.278 0.000 1.384 281 L HN -0.286 nan 8.230 nan 0.000 0.410 282 I N 0.870 121.654 120.570 0.357 0.000 2.509 282 I HA 0.429 4.599 4.170 0.000 0.000 0.293 282 I C -1.606 174.882 176.117 0.619 0.000 1.020 282 I CA -0.480 61.094 61.300 0.456 0.000 1.088 282 I CB 2.167 40.402 38.000 0.392 0.000 1.267 282 I HN 0.574 nan 8.210 nan 0.000 0.430 283 W N 8.688 130.209 121.300 0.369 0.000 2.739 283 W HA 0.620 5.281 4.660 0.000 0.000 0.331 283 W C -1.706 174.887 176.519 0.123 0.000 1.049 283 W CA -1.831 55.687 57.345 0.289 0.000 1.234 283 W CB 1.586 31.190 29.460 0.239 0.000 1.404 283 W HN 0.392 nan 8.180 nan 0.000 0.477 284 M N 5.782 125.562 119.600 0.301 0.000 2.125 284 M HA 0.306 4.786 4.480 0.000 0.000 0.321 284 M C -0.318 175.901 176.300 -0.134 0.000 0.983 284 M CA -0.269 54.887 55.300 -0.240 0.000 0.934 284 M CB 1.170 33.172 32.600 -0.997 0.000 1.542 284 M HN 0.367 nan 8.290 nan 0.000 0.424 285 E N 3.260 123.284 120.200 -0.293 0.000 2.373 285 E HA 0.263 4.613 4.350 0.000 0.000 0.267 285 E C -0.300 176.226 176.600 -0.123 0.000 1.032 285 E CA 0.344 56.639 56.400 -0.176 0.000 0.889 285 E CB 1.316 30.800 29.700 -0.360 0.000 0.984 285 E HN 0.756 nan 8.360 nan 0.000 0.425 286 T N -1.840 112.734 114.554 0.034 0.000 2.906 286 T HA 0.534 4.884 4.350 0.000 0.000 0.295 286 T C 0.929 175.800 174.700 0.285 0.000 1.075 286 T CA -0.557 61.585 62.100 0.070 0.000 1.005 286 T CB 1.730 70.613 68.868 0.024 0.000 1.136 286 T HN 0.297 nan 8.240 nan 0.000 0.498 287 G N 0.487 109.360 108.800 0.122 0.000 2.712 287 G HA2 0.396 4.356 3.960 0.000 0.000 0.212 287 G HA3 0.396 4.356 3.960 0.000 0.000 0.212 287 G C 0.517 175.364 174.900 -0.089 0.000 1.142 287 G CA 0.658 45.868 45.100 0.183 0.000 0.789 287 G HN 1.292 nan 8.290 nan 0.000 0.535 288 T N -2.940 111.249 114.554 -0.608 0.000 2.853 288 T HA 0.553 4.903 4.350 0.000 0.000 0.311 288 T C -3.426 170.373 174.700 -1.501 0.000 1.307 288 T CA -1.633 59.571 62.100 -1.492 0.000 1.019 288 T CB 2.776 70.990 68.868 -1.091 0.000 1.264 288 T HN -0.149 nan 8.240 nan 0.000 0.497 289 P HA 0.344 nan 4.420 nan 0.000 0.274 289 P C -1.295 175.773 177.300 -0.386 0.000 1.470 289 P CA 0.245 62.802 63.100 -0.905 0.000 1.001 289 P CB 0.150 30.867 31.700 -1.638 0.000 1.332 290 D N 3.942 124.277 120.400 -0.107 0.000 2.469 290 D HA 0.152 4.792 4.640 0.000 0.000 0.251 290 D C 1.328 177.603 176.300 -0.041 0.000 1.173 290 D CA -0.528 53.431 54.000 -0.070 0.000 0.882 290 D CB 1.366 42.084 40.800 -0.138 0.000 1.129 290 D HN 0.086 nan 8.370 nan 0.000 0.549 291 L N 2.151 123.343 121.223 -0.052 0.000 2.127 291 L HA -0.124 4.216 4.340 0.000 0.000 0.211 291 L C 2.231 179.044 176.870 -0.096 0.000 1.089 291 L CA 0.848 55.571 54.840 -0.195 0.000 0.757 291 L CB -0.021 41.922 42.059 -0.192 0.000 0.899 291 L HN 0.413 nan 8.230 nan 0.000 0.434 292 E N 0.376 120.549 120.200 -0.045 0.000 2.072 292 E HA -0.150 4.200 4.350 0.000 0.000 0.190 292 E C 2.222 178.836 176.600 0.024 0.000 0.982 292 E CA 1.332 57.725 56.400 -0.011 0.000 0.803 292 E CB 0.034 29.726 29.700 -0.013 0.000 0.755 292 E HN 0.406 nan 8.360 nan 0.000 0.453 293 A N 1.036 123.867 122.820 0.019 0.000 1.930 293 A HA -0.062 4.259 4.320 0.000 0.000 0.217 293 A C 2.401 180.074 177.584 0.148 0.000 1.175 293 A CA 1.992 54.066 52.037 0.061 0.000 0.627 293 A CB -0.590 18.423 19.000 0.021 0.000 0.815 293 A HN 0.288 nan 8.150 nan 0.000 0.443 294 A N -0.220 122.673 122.820 0.122 0.000 1.902 294 A HA -0.174 4.146 4.320 0.000 0.000 0.217 294 A C 2.272 180.093 177.584 0.395 0.000 1.181 294 A CA 1.692 53.881 52.037 0.252 0.000 0.623 294 A CB -0.534 18.367 19.000 -0.165 0.000 0.818 294 A HN 0.547 nan 8.150 nan 0.000 0.443 295 R N -0.476 120.142 120.500 0.197 0.000 2.083 295 R HA -0.220 4.120 4.340 0.000 0.000 0.237 295 R C 2.408 178.796 176.300 0.148 0.000 1.137 295 R CA 2.011 58.202 56.100 0.152 0.000 0.951 295 R CB -0.439 29.896 30.300 0.060 0.000 0.851 295 R HN 0.709 nan 8.270 nan 0.000 0.434 296 Q N -0.584 119.305 119.800 0.147 0.000 2.077 296 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 296 Q C 1.934 178.048 176.000 0.189 0.000 0.989 296 Q CA 2.216 58.101 55.803 0.136 0.000 0.853 296 Q CB -0.253 28.561 28.738 0.127 0.000 0.907 296 Q HN 0.376 nan 8.270 nan 0.000 0.418 297 F N 0.178 120.202 119.950 0.122 0.000 2.075 297 F HA -0.184 4.343 4.527 0.000 0.000 0.297 297 F C 2.568 178.433 175.800 0.109 0.000 1.113 297 F CA 1.808 59.893 58.000 0.141 0.000 1.218 297 F CB -0.883 38.254 39.000 0.228 0.000 0.984 297 F HN 0.046 nan 8.300 nan 0.000 0.472 298 S N -0.102 115.634 115.700 0.060 0.000 2.359 298 S HA -0.233 4.237 4.470 0.000 0.000 0.224 298 S C 2.003 176.499 174.600 -0.174 0.000 1.035 298 S CA 1.809 59.890 58.200 -0.197 0.000 1.018 298 S CB -0.548 62.548 63.200 -0.173 0.000 0.876 298 S HN 0.610 nan 8.310 nan 0.000 0.448 299 E N 0.804 120.963 120.200 -0.069 0.000 2.077 299 E HA -0.097 4.253 4.350 0.000 0.000 0.193 299 E C 2.445 179.004 176.600 -0.069 0.000 0.989 299 E CA 1.042 57.407 56.400 -0.057 0.000 0.800 299 E CB -0.355 29.335 29.700 -0.017 0.000 0.746 299 E HN 0.637 nan 8.360 nan 0.000 0.452 300 A N 1.137 123.917 122.820 -0.066 0.000 1.902 300 A HA -0.140 4.180 4.320 0.000 0.000 0.217 300 A C 2.521 180.049 177.584 -0.095 0.000 1.181 300 A CA 1.227 53.230 52.037 -0.057 0.000 0.623 300 A CB -0.597 18.392 19.000 -0.018 0.000 0.818 300 A HN 0.108 nan 8.150 nan 0.000 0.443 301 V N -0.013 119.779 119.914 -0.203 0.000 2.323 301 V HA -0.211 3.909 4.120 0.000 0.000 0.244 301 V C 2.318 178.383 176.094 -0.048 0.000 1.041 301 V CA 2.194 64.390 62.300 -0.174 0.000 1.025 301 V CB -0.622 30.956 31.823 -0.408 0.000 0.656 301 V HN 0.516 nan 8.190 nan 0.000 0.451 302 K N 0.326 120.670 120.400 -0.092 0.000 2.362 302 K HA -0.023 4.297 4.320 0.000 0.000 0.200 302 K C 2.135 178.710 176.600 -0.043 0.000 1.046 302 K CA 1.045 57.306 56.287 -0.044 0.000 0.952 302 K CB -0.300 32.155 32.500 -0.075 0.000 0.753 302 K HN 0.475 nan 8.250 nan 0.000 0.466 303 A N 1.233 124.019 122.820 -0.057 0.000 2.070 303 A HA -0.180 4.141 4.320 0.000 0.000 0.220 303 A C 1.659 179.182 177.584 -0.102 0.000 1.159 303 A CA 1.435 53.434 52.037 -0.064 0.000 0.656 303 A CB -0.081 18.888 19.000 -0.052 0.000 0.800 303 A HN 0.292 nan 8.150 nan 0.000 0.453 304 E N -2.967 117.152 120.200 -0.135 0.000 2.434 304 E HA 0.133 4.483 4.350 0.000 0.000 0.207 304 E C -0.944 175.287 176.600 -0.615 0.000 0.929 304 E CA 0.036 56.229 56.400 -0.346 0.000 1.001 304 E CB 0.560 30.045 29.700 -0.358 0.000 1.016 304 E HN 0.646 nan 8.360 nan 0.000 0.502 305 Y N -0.350 119.926 120.300 -0.041 0.000 2.592 305 Y HA 0.245 4.795 4.550 0.000 0.000 0.354 305 Y C -2.212 173.666 175.900 -0.037 0.000 1.063 305 Y CA -2.113 55.969 58.100 -0.031 0.000 1.205 305 Y CB 1.142 39.587 38.460 -0.024 0.000 1.106 305 Y HN 0.012 nan 8.280 nan 0.000 0.649 306 P HA -0.192 nan 4.420 nan 0.000 0.216 306 P C 0.711 178.031 177.300 0.033 0.000 1.154 306 P CA 1.835 64.946 63.100 0.019 0.000 0.865 306 P CB 0.421 32.122 31.700 0.001 0.000 0.789 307 D N -1.941 118.501 120.400 0.070 0.000 2.339 307 D HA -0.003 4.637 4.640 0.000 0.000 0.217 307 D C 0.707 177.052 176.300 0.075 0.000 1.050 307 D CA 0.326 54.369 54.000 0.071 0.000 0.856 307 D CB -0.338 40.519 40.800 0.095 0.000 0.922 307 D HN 0.193 nan 8.370 nan 0.000 0.518 308 Q N 1.145 120.992 119.800 0.078 0.000 2.262 308 Q HA 0.093 4.433 4.340 0.000 0.000 0.272 308 Q C -0.229 175.775 176.000 0.007 0.000 1.076 308 Q CA 0.283 56.119 55.803 0.055 0.000 0.905 308 Q CB 0.319 29.083 28.738 0.044 0.000 1.182 308 Q HN 0.074 nan 8.270 nan 0.000 0.390 309 M N 4.297 123.912 119.600 0.026 0.000 2.250 309 M HA 0.350 4.830 4.480 0.000 0.000 0.344 309 M C -0.505 175.827 176.300 0.052 0.000 1.150 309 M CA -0.231 55.068 55.300 -0.002 0.000 1.147 309 M CB 0.709 33.292 32.600 -0.028 0.000 1.498 309 M HN 0.507 nan 8.290 nan 0.000 0.461 310 L N 1.034 122.273 121.223 0.027 0.000 2.301 310 L HA 0.937 5.277 4.340 0.000 0.000 0.264 310 L C -0.486 176.612 176.870 0.378 0.000 1.016 310 L CA -0.999 53.934 54.840 0.154 0.000 0.821 310 L CB 1.965 43.916 42.059 -0.180 0.000 1.346 310 L HN 0.767 nan 8.230 nan 0.000 0.429 311 A N 0.662 123.817 122.820 0.558 0.000 2.401 311 A HA 0.750 5.070 4.320 0.000 0.000 0.310 311 A C -2.025 175.811 177.584 0.419 0.000 1.075 311 A CA -0.375 51.978 52.037 0.527 0.000 0.746 311 A CB 1.533 20.843 19.000 0.518 0.000 1.277 311 A HN 0.599 nan 8.150 nan 0.000 0.425 312 Y N 1.637 121.899 120.300 -0.062 0.000 2.421 312 Y HA 0.497 5.047 4.550 0.000 0.000 0.339 312 Y C -0.434 174.914 175.900 -0.920 0.000 0.996 312 Y CA -0.893 56.957 58.100 -0.417 0.000 1.046 312 Y CB 1.763 39.901 38.460 -0.536 0.000 1.226 312 Y HN 0.715 nan 8.280 nan 0.000 0.445 313 N N 4.761 122.671 118.700 -1.316 0.000 2.437 313 N HA 0.162 4.902 4.740 0.000 0.000 0.243 313 N C -1.380 173.812 175.510 -0.531 0.000 1.041 313 N CA -0.204 52.056 53.050 -1.317 0.000 0.940 313 N CB 0.242 38.253 38.487 -0.794 0.000 1.133 313 N HN 0.608 nan 8.380 nan 0.000 0.506 314 C N 3.081 122.207 119.300 -0.291 0.000 2.400 314 C HA 0.240 4.700 4.460 0.000 0.000 0.457 314 C C 1.024 176.059 174.990 0.074 0.000 1.020 314 C CA -0.704 58.460 59.018 0.244 0.000 1.258 314 C CB -2.158 25.663 27.740 0.134 0.000 1.532 314 C HN 0.698 nan 8.230 nan 0.000 0.537 315 S N 2.935 118.567 115.700 -0.114 0.000 2.531 315 S HA 0.176 4.646 4.470 0.000 0.000 0.279 315 S C -1.452 173.007 174.600 -0.236 0.000 1.305 315 S CA -0.759 57.172 58.200 -0.449 0.000 1.058 315 S CB 0.798 63.319 63.200 -1.132 0.000 0.899 315 S HN 0.448 nan 8.310 nan 0.000 0.493 316 P HA 0.112 nan 4.420 nan 0.000 0.242 316 P C 0.685 177.877 177.300 -0.180 0.000 1.197 316 P CA 0.397 63.440 63.100 -0.096 0.000 0.765 316 P CB 0.197 31.812 31.700 -0.140 0.000 0.936 317 S N -1.256 114.188 115.700 -0.427 0.000 2.607 317 S HA 0.083 4.553 4.470 0.000 0.000 0.224 317 S C 0.397 174.795 174.600 -0.337 0.000 0.969 317 S CA 0.466 58.407 58.200 -0.432 0.000 0.927 317 S CB -0.523 62.294 63.200 -0.639 0.000 0.772 317 S HN 0.017 nan 8.310 nan 0.000 0.533 318 F N 1.874 121.661 119.950 -0.272 0.000 2.425 318 F HA 0.363 4.890 4.527 0.000 0.000 0.331 318 F C 0.618 176.284 175.800 -0.224 0.000 1.085 318 F CA -2.441 55.334 58.000 -0.376 0.000 1.028 318 F CB 0.437 38.937 39.000 -0.833 0.000 1.177 318 F HN -0.090 nan 8.300 nan 0.000 0.487 319 N N 2.125 120.857 118.700 0.054 0.000 2.767 319 N HA 0.096 4.836 4.740 0.000 0.000 0.238 319 N C 0.367 175.863 175.510 -0.023 0.000 1.083 319 N CA -0.415 52.646 53.050 0.019 0.000 0.964 319 N CB 0.309 38.763 38.487 -0.055 0.000 1.252 319 N HN 0.542 nan 8.380 nan 0.000 0.512 320 W N 2.286 123.575 121.300 -0.018 0.000 2.301 320 W HA -0.209 4.451 4.660 0.000 0.000 0.325 320 W C 1.868 178.331 176.519 -0.094 0.000 1.250 320 W CA 1.002 58.305 57.345 -0.070 0.000 1.261 320 W CB -0.107 29.275 29.460 -0.129 0.000 1.157 320 W HN 0.445 nan 8.180 nan 0.000 0.473 321 K N 0.295 120.762 120.400 0.111 0.000 2.515 321 K HA -0.144 4.176 4.320 0.000 0.000 0.196 321 K C 1.805 178.365 176.600 -0.067 0.000 1.038 321 K CA 0.914 57.211 56.287 0.017 0.000 0.967 321 K CB -0.226 32.275 32.500 0.002 0.000 0.780 321 K HN 0.168 nan 8.250 nan 0.000 0.483 322 K N 0.088 120.401 120.400 -0.145 0.000 2.305 322 K HA -0.068 4.252 4.320 0.000 0.000 0.199 322 K C 1.216 177.570 176.600 -0.410 0.000 1.047 322 K CA 0.811 56.928 56.287 -0.284 0.000 0.976 322 K CB 0.293 32.567 32.500 -0.378 0.000 0.765 322 K HN 0.207 nan 8.250 nan 0.000 0.474 323 H N -0.733 118.234 119.070 -0.171 0.000 2.615 323 H HA 0.258 4.814 4.556 0.000 0.000 0.275 323 H C 0.244 175.470 175.328 -0.171 0.000 0.981 323 H CA 0.291 56.209 56.048 -0.216 0.000 1.252 323 H CB 0.711 30.247 29.762 -0.377 0.000 1.447 323 H HN 0.031 nan 8.280 nan 0.000 0.498 324 L N 1.361 122.569 121.223 -0.024 0.000 2.327 324 L HA 0.269 4.609 4.340 0.000 0.000 0.258 324 L C -0.498 176.373 176.870 0.002 0.000 1.024 324 L CA -1.335 53.498 54.840 -0.012 0.000 0.825 324 L CB 2.199 44.252 42.059 -0.009 0.000 1.386 324 L HN 0.061 nan 8.230 nan 0.000 0.417 325 D N -1.901 118.502 120.400 0.006 0.000 2.388 325 D HA 0.150 4.790 4.640 0.000 0.000 0.254 325 D C 0.167 176.476 176.300 0.015 0.000 1.111 325 D CA -0.573 53.429 54.000 0.004 0.000 0.993 325 D CB 0.803 41.602 40.800 -0.001 0.000 1.118 325 D HN 0.368 nan 8.370 nan 0.000 0.502 326 D N 0.046 120.449 120.400 0.006 0.000 2.149 326 D HA -0.172 4.468 4.640 0.000 0.000 0.198 326 D C 1.980 178.286 176.300 0.011 0.000 0.990 326 D CA 1.769 55.771 54.000 0.004 0.000 0.839 326 D CB -0.482 40.314 40.800 -0.007 0.000 0.948 326 D HN 0.552 nan 8.370 nan 0.000 0.460 327 A N 0.557 123.384 122.820 0.012 0.000 1.883 327 A HA -0.178 4.142 4.320 0.000 0.000 0.217 327 A C 2.410 180.013 177.584 0.030 0.000 1.186 327 A CA 2.222 54.268 52.037 0.015 0.000 0.624 327 A CB -0.912 18.093 19.000 0.009 0.000 0.822 327 A HN 0.228 nan 8.150 nan 0.000 0.444 328 T N 0.209 114.788 114.554 0.042 0.000 2.777 328 T HA -0.040 4.310 4.350 0.000 0.000 0.266 328 T C 1.813 176.592 174.700 0.132 0.000 1.040 328 T CA 1.335 63.482 62.100 0.079 0.000 1.141 328 T CB -0.396 68.519 68.868 0.078 0.000 0.868 328 T HN 0.400 nan 8.240 nan 0.000 0.444 329 I N 1.531 122.158 120.570 0.095 0.000 2.163 329 I HA -0.240 3.930 4.170 0.000 0.000 0.243 329 I C 2.922 179.075 176.117 0.061 0.000 1.085 329 I CA 1.289 62.637 61.300 0.080 0.000 1.347 329 I CB -0.474 37.543 38.000 0.028 0.000 1.044 329 I HN 0.207 nan 8.210 nan 0.000 0.408 330 A N 1.291 124.133 122.820 0.036 0.000 1.972 330 A HA -0.228 4.092 4.320 0.000 0.000 0.219 330 A C 2.215 179.825 177.584 0.044 0.000 1.169 330 A CA 2.027 54.079 52.037 0.025 0.000 0.635 330 A CB -0.465 18.543 19.000 0.014 0.000 0.810 330 A HN 0.611 nan 8.150 nan 0.000 0.446 331 K N -2.489 117.943 120.400 0.052 0.000 2.358 331 K HA 0.195 4.515 4.320 0.000 0.000 0.197 331 K C 1.430 178.021 176.600 -0.016 0.000 1.025 331 K CA 0.022 56.318 56.287 0.015 0.000 1.104 331 K CB -0.269 32.229 32.500 -0.003 0.000 0.855 331 K HN 0.141 nan 8.250 nan 0.000 0.531 332 F N 3.317 123.201 119.950 -0.109 0.000 2.032 332 F HA -0.309 4.218 4.527 0.000 0.000 0.297 332 F C 2.370 177.994 175.800 -0.293 0.000 1.125 332 F CA 2.188 60.095 58.000 -0.155 0.000 1.202 332 F CB -0.260 38.712 39.000 -0.048 0.000 0.958 332 F HN 0.102 nan 8.300 nan 0.000 0.491 333 Q N -0.238 119.435 119.800 -0.212 0.000 2.084 333 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 333 Q C 2.327 177.714 176.000 -1.022 0.000 0.978 333 Q CA 1.879 57.340 55.803 -0.569 0.000 0.844 333 Q CB -0.442 28.131 28.738 -0.274 0.000 0.898 333 Q HN 0.480 nan 8.270 nan 0.000 0.426 334 K N 0.673 120.635 120.400 -0.731 0.000 2.063 334 K HA -0.186 4.134 4.320 0.000 0.000 0.208 334 K C 1.886 178.190 176.600 -0.494 0.000 1.048 334 K CA 1.157 57.035 56.287 -0.681 0.000 0.928 334 K CB 0.205 32.611 32.500 -0.156 0.000 0.713 334 K HN 0.074 nan 8.250 nan 0.000 0.442 335 E N 0.814 120.770 120.200 -0.407 0.000 2.072 335 E HA -0.161 4.189 4.350 0.000 0.000 0.191 335 E C 2.130 178.511 176.600 -0.365 0.000 0.985 335 E CA 0.874 57.080 56.400 -0.325 0.000 0.801 335 E CB -0.163 29.356 29.700 -0.302 0.000 0.750 335 E HN 0.372 nan 8.360 nan 0.000 0.452 336 L N 0.534 121.419 121.223 -0.563 0.000 2.046 336 L HA -0.178 4.162 4.340 0.000 0.000 0.208 336 L C 2.539 179.307 176.870 -0.169 0.000 1.077 336 L CA 1.173 55.747 54.840 -0.442 0.000 0.747 336 L CB -0.521 41.047 42.059 -0.819 0.000 0.896 336 L HN 0.069 nan 8.230 nan 0.000 0.432 337 A N -0.001 122.560 122.820 -0.432 0.000 1.902 337 A HA -0.175 4.145 4.320 0.000 0.000 0.217 337 A C 2.466 179.998 177.584 -0.088 0.000 1.181 337 A CA 1.660 53.547 52.037 -0.250 0.000 0.623 337 A CB -0.679 18.097 19.000 -0.374 0.000 0.818 337 A HN 0.410 nan 8.150 nan 0.000 0.443 338 A N -1.006 121.740 122.820 -0.124 0.000 2.125 338 A HA 0.048 4.368 4.320 0.000 0.000 0.219 338 A C 1.843 179.399 177.584 -0.047 0.000 1.156 338 A CA 1.423 53.422 52.037 -0.063 0.000 0.671 338 A CB -0.483 18.472 19.000 -0.075 0.000 0.794 338 A HN 0.530 nan 8.150 nan 0.000 0.459 339 M N -1.383 118.198 119.600 -0.031 0.000 2.560 339 M HA 0.270 4.750 4.480 0.000 0.000 0.297 339 M C 1.131 177.335 176.300 -0.160 0.000 1.201 339 M CA 0.605 55.887 55.300 -0.029 0.000 0.973 339 M CB 0.585 33.231 32.600 0.077 0.000 1.401 339 M HN 0.531 nan 8.290 nan 0.000 0.497 340 G N 0.622 109.340 108.800 -0.137 0.000 2.175 340 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 340 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 340 G C -0.147 174.602 174.900 -0.252 0.000 0.982 340 G CA -0.530 44.441 45.100 -0.214 0.000 0.641 340 G HN 0.416 nan 8.290 nan 0.000 0.527 341 F N 1.822 121.764 119.950 -0.013 0.000 2.566 341 F HA 0.441 4.968 4.527 0.000 0.000 0.349 341 F C 1.580 177.402 175.800 0.037 0.000 1.245 341 F CA -0.413 57.603 58.000 0.028 0.000 1.169 341 F CB 0.980 39.954 39.000 -0.045 0.000 1.470 341 F HN -0.159 nan 8.300 nan 0.000 0.634 342 K N 1.816 122.345 120.400 0.215 0.000 2.418 342 K HA 0.025 4.345 4.320 0.000 0.000 0.195 342 K C -0.161 176.667 176.600 0.380 0.000 1.035 342 K CA 0.436 56.869 56.287 0.243 0.000 1.003 342 K CB 0.069 32.628 32.500 0.099 0.000 0.793 342 K HN 0.365 nan 8.250 nan 0.000 0.494 343 F N 2.075 122.166 119.950 0.235 0.000 2.496 343 F HA 0.269 4.796 4.527 0.000 0.000 0.341 343 F C -0.980 175.010 175.800 0.316 0.000 1.134 343 F CA -0.813 57.341 58.000 0.257 0.000 0.968 343 F CB 1.041 40.160 39.000 0.198 0.000 1.205 343 F HN -0.179 nan 8.300 nan 0.000 0.436 344 Q N 6.531 126.188 119.800 -0.239 0.000 2.365 344 Q HA 0.662 5.002 4.340 0.000 0.000 0.269 344 Q C -1.586 174.202 176.000 -0.354 0.000 1.061 344 Q CA -0.942 54.718 55.803 -0.239 0.000 0.816 344 Q CB 3.051 31.732 28.738 -0.094 0.000 1.325 344 Q HN 0.585 nan 8.270 nan 0.000 0.446 345 F N -1.360 118.268 119.950 -0.537 0.000 2.641 345 F HA 0.602 5.129 4.527 0.000 0.000 0.308 345 F C -1.275 174.322 175.800 -0.339 0.000 1.105 345 F CA -1.335 56.364 58.000 -0.502 0.000 0.964 345 F CB 0.899 39.423 39.000 -0.793 0.000 1.294 345 F HN 0.348 nan 8.300 nan 0.000 0.442 346 I N 3.208 123.713 120.570 -0.107 0.000 2.310 346 I HA 0.138 4.308 4.170 0.000 0.000 0.287 346 I C 1.171 177.326 176.117 0.064 0.000 1.073 346 I CA -0.272 60.969 61.300 -0.099 0.000 1.216 346 I CB 1.460 39.413 38.000 -0.077 0.000 1.415 346 I HN 0.987 nan 8.210 nan 0.000 0.480 347 T N 3.924 118.512 114.554 0.056 0.000 2.592 347 T HA -0.218 4.132 4.350 0.000 0.000 0.267 347 T C 1.179 176.049 174.700 0.284 0.000 1.060 347 T CA 1.372 63.659 62.100 0.313 0.000 1.167 347 T CB -0.302 68.721 68.868 0.258 0.000 0.863 347 T HN 0.526 nan 8.240 nan 0.000 0.431 348 L N 0.933 122.211 121.223 0.091 0.000 2.728 348 L HA 0.532 4.872 4.340 0.000 0.000 0.235 348 L C 2.701 179.710 176.870 0.232 0.000 1.197 348 L CA 0.020 54.907 54.840 0.077 0.000 0.992 348 L CB -0.671 41.241 42.059 -0.246 0.000 1.263 348 L HN 0.330 nan 8.230 nan 0.000 0.484 349 A N 1.152 124.088 122.820 0.194 0.000 1.892 349 A HA -0.152 4.168 4.320 0.000 0.000 0.218 349 A C 2.366 180.070 177.584 0.199 0.000 1.188 349 A CA 2.088 54.227 52.037 0.172 0.000 0.631 349 A CB -0.854 18.215 19.000 0.115 0.000 0.822 349 A HN 0.473 nan 8.150 nan 0.000 0.447 350 G N -1.325 107.597 108.800 0.203 0.000 2.433 350 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 350 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 350 G C 1.485 176.494 174.900 0.181 0.000 1.186 350 G CA 1.110 46.318 45.100 0.179 0.000 0.779 350 G HN 0.540 nan 8.290 nan 0.000 0.543 351 F N 1.202 121.198 119.950 0.077 0.000 2.091 351 F HA -0.201 4.326 4.527 0.000 0.000 0.299 351 F C 2.714 178.479 175.800 -0.058 0.000 1.103 351 F CA 2.262 60.275 58.000 0.021 0.000 1.228 351 F CB -0.200 38.792 39.000 -0.012 0.000 0.984 351 F HN 0.195 nan 8.300 nan 0.000 0.477 352 H N -0.249 118.950 119.070 0.215 0.000 2.363 352 H HA 0.024 4.580 4.556 0.000 0.000 0.301 352 H C 2.393 177.753 175.328 0.053 0.000 1.074 352 H CA 1.269 57.378 56.048 0.101 0.000 1.354 352 H CB -0.797 29.045 29.762 0.133 0.000 1.397 352 H HN 0.429 nan 8.280 nan 0.000 0.516 353 A N 1.097 124.022 122.820 0.174 0.000 1.930 353 A HA -0.094 4.226 4.320 0.000 0.000 0.217 353 A C 2.594 180.236 177.584 0.098 0.000 1.175 353 A CA 1.060 53.183 52.037 0.142 0.000 0.627 353 A CB -0.767 18.300 19.000 0.112 0.000 0.815 353 A HN 0.358 nan 8.150 nan 0.000 0.443 354 L N -0.455 120.783 121.223 0.026 0.000 2.044 354 L HA -0.145 4.195 4.340 0.000 0.000 0.205 354 L C 2.208 179.035 176.870 -0.071 0.000 1.075 354 L CA 1.606 56.432 54.840 -0.023 0.000 0.747 354 L CB -0.402 41.632 42.059 -0.042 0.000 0.903 354 L HN 0.375 nan 8.230 nan 0.000 0.435 355 N N -1.000 117.586 118.700 -0.191 0.000 2.142 355 N HA -0.242 4.498 4.740 0.000 0.000 0.186 355 N C 1.803 177.318 175.510 0.008 0.000 1.023 355 N CA 1.638 54.576 53.050 -0.186 0.000 0.852 355 N CB -0.292 37.907 38.487 -0.481 0.000 0.998 355 N HN 0.404 nan 8.380 nan 0.000 0.424 356 Y N 2.523 122.818 120.300 -0.009 0.000 2.133 356 Y HA -0.215 4.335 4.550 0.000 0.000 0.287 356 Y C 2.809 178.776 175.900 0.111 0.000 1.134 356 Y CA 1.964 60.111 58.100 0.078 0.000 1.133 356 Y CB -0.705 37.794 38.460 0.064 0.000 0.987 356 Y HN 0.085 nan 8.280 nan 0.000 0.502 357 S N -0.237 115.432 115.700 -0.051 0.000 2.383 357 S HA -0.286 4.184 4.470 0.000 0.000 0.229 357 S C 1.995 176.516 174.600 -0.132 0.000 1.030 357 S CA 1.697 59.831 58.200 -0.111 0.000 1.002 357 S CB -0.732 62.482 63.200 0.023 0.000 0.829 357 S HN 0.541 nan 8.310 nan 0.000 0.467 358 M N 0.796 120.353 119.600 -0.071 0.000 2.288 358 M HA 0.268 4.748 4.480 0.000 0.000 0.266 358 M C 1.628 177.893 176.300 -0.058 0.000 1.072 358 M CA 0.719 55.988 55.300 -0.053 0.000 1.132 358 M CB -1.009 31.576 32.600 -0.025 0.000 1.386 358 M HN 0.384 nan 8.290 nan 0.000 0.432 359 F N 0.623 120.479 119.950 -0.157 0.000 2.113 359 F HA -0.168 4.359 4.527 0.000 0.000 0.297 359 F C 1.926 177.649 175.800 -0.128 0.000 1.103 359 F CA 2.381 60.311 58.000 -0.115 0.000 1.248 359 F CB -0.775 38.148 39.000 -0.127 0.000 0.999 359 F HN 0.318 nan 8.300 nan 0.000 0.475 360 D N 0.114 120.338 120.400 -0.295 0.000 2.104 360 D HA -0.232 4.408 4.640 0.000 0.000 0.194 360 D C 2.147 178.339 176.300 -0.181 0.000 0.994 360 D CA 1.607 55.420 54.000 -0.313 0.000 0.830 360 D CB -0.325 40.184 40.800 -0.486 0.000 0.959 360 D HN 0.306 nan 8.370 nan 0.000 0.452 361 L N 0.340 121.473 121.223 -0.150 0.000 2.027 361 L HA 0.058 4.398 4.340 0.000 0.000 0.206 361 L C 2.196 179.045 176.870 -0.035 0.000 1.074 361 L CA 2.169 56.969 54.840 -0.066 0.000 0.745 361 L CB -1.096 40.932 42.059 -0.052 0.000 0.898 361 L HN 0.082 nan 8.230 nan 0.000 0.433 362 A N -1.398 121.369 122.820 -0.089 0.000 1.908 362 A HA -0.303 4.017 4.320 0.000 0.000 0.218 362 A C 2.318 179.865 177.584 -0.061 0.000 1.181 362 A CA 1.968 53.982 52.037 -0.039 0.000 0.627 362 A CB -1.271 17.680 19.000 -0.081 0.000 0.818 362 A HN 0.644 nan 8.150 nan 0.000 0.445 363 Y N 0.629 120.705 120.300 -0.373 0.000 2.114 363 Y HA -0.100 4.450 4.550 0.000 0.000 0.284 363 Y C 2.542 178.352 175.900 -0.150 0.000 1.143 363 Y CA 1.785 59.666 58.100 -0.365 0.000 1.135 363 Y CB -0.794 37.312 38.460 -0.591 0.000 0.980 363 Y HN 0.240 nan 8.280 nan 0.000 0.499 364 G N -1.408 107.415 108.800 0.039 0.000 2.422 364 G HA2 -0.355 3.605 3.960 0.000 0.000 0.218 364 G HA3 -0.355 3.605 3.960 0.000 0.000 0.218 364 G C 1.534 176.444 174.900 0.017 0.000 1.146 364 G CA 1.006 46.123 45.100 0.030 0.000 0.769 364 G HN 0.568 nan 8.290 nan 0.000 0.547 365 Y N 2.019 122.265 120.300 -0.090 0.000 2.242 365 Y HA 0.097 4.647 4.550 0.000 0.000 0.291 365 Y C 2.826 178.660 175.900 -0.110 0.000 1.137 365 Y CA 0.882 58.942 58.100 -0.068 0.000 1.181 365 Y CB -0.410 38.023 38.460 -0.044 0.000 0.989 365 Y HN 0.238 nan 8.280 nan 0.000 0.527 366 A N 0.083 122.801 122.820 -0.170 0.000 1.933 366 A HA -0.183 4.137 4.320 0.000 0.000 0.218 366 A C 2.032 179.441 177.584 -0.290 0.000 1.175 366 A CA 1.829 53.698 52.037 -0.280 0.000 0.628 366 A CB -0.406 18.432 19.000 -0.271 0.000 0.814 366 A HN 0.573 nan 8.150 nan 0.000 0.444 367 Q N -0.607 119.021 119.800 -0.287 0.000 2.165 367 Q HA 0.015 4.355 4.340 0.000 0.000 0.197 367 Q C 0.525 176.437 176.000 -0.147 0.000 0.952 367 Q CA 1.375 57.043 55.803 -0.225 0.000 0.848 367 Q CB -0.393 28.200 28.738 -0.241 0.000 0.931 367 Q HN 0.863 nan 8.270 nan 0.000 0.470 368 N N -0.066 118.566 118.700 -0.113 0.000 2.238 368 N HA 0.085 4.825 4.740 0.000 0.000 0.235 368 N C -0.434 175.048 175.510 -0.046 0.000 1.209 368 N CA -0.172 52.842 53.050 -0.061 0.000 0.879 368 N CB 0.868 39.347 38.487 -0.013 0.000 1.136 368 N HN -0.052 nan 8.380 nan 0.000 0.517 369 Q N -0.050 119.667 119.800 -0.138 0.000 2.059 369 Q HA -0.315 4.025 4.340 0.000 0.000 0.424 369 Q C 1.231 177.343 176.000 0.187 0.000 0.752 369 Q CA 1.780 57.488 55.803 -0.159 0.000 0.867 369 Q CB -0.881 27.751 28.738 -0.178 0.000 3.364 369 Q HN 0.142 nan 8.270 nan 0.000 0.848 370 M N -0.175 119.528 119.600 0.172 0.000 2.195 370 M HA -0.144 4.337 4.480 0.000 0.000 0.260 370 M C 2.008 178.420 176.300 0.187 0.000 1.066 370 M CA 2.176 57.606 55.300 0.218 0.000 1.089 370 M CB -1.397 31.292 32.600 0.148 0.000 1.377 370 M HN 0.451 nan 8.290 nan 0.000 0.411 371 S N 0.866 116.637 115.700 0.118 0.000 2.370 371 S HA -0.106 4.364 4.470 0.000 0.000 0.226 371 S C 2.093 176.746 174.600 0.088 0.000 1.033 371 S CA 1.390 59.641 58.200 0.085 0.000 1.011 371 S CB -0.393 62.837 63.200 0.050 0.000 0.852 371 S HN 0.620 nan 8.310 nan 0.000 0.457 372 A N 0.120 123.010 122.820 0.117 0.000 1.930 372 A HA -0.088 4.232 4.320 0.000 0.000 0.217 372 A C 1.964 179.596 177.584 0.080 0.000 1.175 372 A CA 1.373 53.470 52.037 0.100 0.000 0.627 372 A CB -0.777 18.304 19.000 0.136 0.000 0.815 372 A HN 0.574 nan 8.150 nan 0.000 0.443 373 Y N 0.451 120.785 120.300 0.056 0.000 2.220 373 Y HA -0.106 4.444 4.550 0.000 0.000 0.291 373 Y C 2.339 178.250 175.900 0.017 0.000 1.129 373 Y CA 1.616 59.720 58.100 0.006 0.000 1.161 373 Y CB -0.230 38.220 38.460 -0.017 0.000 0.997 373 Y HN 0.057 nan 8.280 nan 0.000 0.522 374 V N 0.587 120.518 119.914 0.027 0.000 2.469 374 V HA -0.320 3.800 4.120 0.000 0.000 0.251 374 V C 2.119 178.163 176.094 -0.083 0.000 1.064 374 V CA 2.269 64.566 62.300 -0.005 0.000 1.066 374 V CB -0.618 31.253 31.823 0.081 0.000 0.667 374 V HN 0.427 nan 8.190 nan 0.000 0.461 375 E N -0.354 119.799 120.200 -0.077 0.000 2.077 375 E HA -0.240 4.110 4.350 0.000 0.000 0.193 375 E C 2.124 178.641 176.600 -0.139 0.000 0.989 375 E CA 1.364 57.722 56.400 -0.069 0.000 0.800 375 E CB -0.188 29.489 29.700 -0.038 0.000 0.746 375 E HN 0.453 nan 8.360 nan 0.000 0.452 376 L N 1.287 122.354 121.223 -0.261 0.000 2.027 376 L HA -0.215 4.125 4.340 0.000 0.000 0.206 376 L C 2.407 179.068 176.870 -0.348 0.000 1.074 376 L CA 1.888 56.536 54.840 -0.320 0.000 0.745 376 L CB -0.576 41.214 42.059 -0.447 0.000 0.898 376 L HN 0.064 nan 8.230 nan 0.000 0.433 377 Q N -0.894 118.619 119.800 -0.479 0.000 2.135 377 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 377 Q C 1.930 177.758 176.000 -0.286 0.000 0.981 377 Q CA 1.840 57.408 55.803 -0.391 0.000 0.856 377 Q CB -0.031 28.550 28.738 -0.262 0.000 0.902 377 Q HN 0.534 nan 8.270 nan 0.000 0.425 378 E N 0.219 120.382 120.200 -0.062 0.000 2.150 378 E HA -0.133 4.217 4.350 0.000 0.000 0.193 378 E C 1.991 178.628 176.600 0.061 0.000 0.985 378 E CA 0.772 57.251 56.400 0.132 0.000 0.814 378 E CB -0.041 29.719 29.700 0.100 0.000 0.752 378 E HN 0.397 nan 8.360 nan 0.000 0.466 379 R N 0.597 121.067 120.500 -0.050 0.000 2.090 379 R HA -0.057 4.284 4.340 0.000 0.000 0.228 379 R C 2.208 178.447 176.300 -0.102 0.000 1.110 379 R CA 0.803 56.863 56.100 -0.066 0.000 0.973 379 R CB -0.082 30.157 30.300 -0.102 0.000 0.869 379 R HN 0.269 nan 8.270 nan 0.000 0.440 380 E N 0.060 120.161 120.200 -0.164 0.000 2.051 380 E HA -0.178 4.172 4.350 0.000 0.000 0.192 380 E C 1.776 178.409 176.600 0.054 0.000 0.991 380 E CA 1.241 57.544 56.400 -0.163 0.000 0.799 380 E CB -0.136 29.503 29.700 -0.102 0.000 0.748 380 E HN 0.168 nan 8.360 nan 0.000 0.449 381 F N 0.942 120.946 119.950 0.091 0.000 2.095 381 F HA -0.202 4.325 4.527 0.000 0.000 0.298 381 F C 2.463 178.302 175.800 0.064 0.000 1.104 381 F CA 1.200 59.253 58.000 0.088 0.000 1.232 381 F CB -0.983 38.033 39.000 0.025 0.000 0.987 381 F HN 0.008 nan 8.300 nan 0.000 0.475 382 A N -0.277 122.675 122.820 0.220 0.000 1.972 382 A HA -0.007 4.313 4.320 0.000 0.000 0.219 382 A C 2.312 179.948 177.584 0.087 0.000 1.169 382 A CA 1.575 53.682 52.037 0.117 0.000 0.635 382 A CB -1.209 17.829 19.000 0.064 0.000 0.810 382 A HN 0.290 nan 8.150 nan 0.000 0.446 383 A N -0.316 122.540 122.820 0.059 0.000 2.206 383 A HA 0.002 4.322 4.320 0.000 0.000 0.211 383 A C 1.672 179.356 177.584 0.167 0.000 1.158 383 A CA 0.990 53.050 52.037 0.039 0.000 0.761 383 A CB -0.417 18.492 19.000 -0.152 0.000 0.801 383 A HN 0.648 nan 8.150 nan 0.000 0.473 384 E N 0.548 120.885 120.200 0.228 0.000 2.160 384 E HA -0.238 4.112 4.350 0.000 0.000 0.195 384 E C 1.738 178.430 176.600 0.154 0.000 0.991 384 E CA 1.362 57.903 56.400 0.236 0.000 0.810 384 E CB -0.180 29.666 29.700 0.243 0.000 0.742 384 E HN 0.970 nan 8.360 nan 0.000 0.466 385 E N 0.788 121.058 120.200 0.116 0.000 2.418 385 E HA -0.114 4.236 4.350 0.000 0.000 0.197 385 E C 1.699 178.342 176.600 0.071 0.000 1.026 385 E CA 0.433 56.881 56.400 0.080 0.000 0.862 385 E CB -0.049 29.687 29.700 0.059 0.000 0.799 385 E HN 0.124 nan 8.360 nan 0.000 0.518 386 R N -0.105 120.446 120.500 0.085 0.000 2.300 386 R HA 0.126 4.466 4.340 0.000 0.000 0.199 386 R C 0.939 177.293 176.300 0.090 0.000 0.920 386 R CA 0.562 56.704 56.100 0.070 0.000 1.046 386 R CB 0.735 31.070 30.300 0.058 0.000 0.984 386 R HN 0.416 nan 8.270 nan 0.000 0.493 387 G N -0.038 108.834 108.800 0.121 0.000 2.229 387 G HA2 -0.292 3.668 3.960 0.000 0.000 0.189 387 G HA3 -0.292 3.668 3.960 0.000 0.000 0.189 387 G C -0.207 174.797 174.900 0.173 0.000 1.000 387 G CA -0.446 44.728 45.100 0.122 0.000 0.663 387 G HN 0.304 nan 8.290 nan 0.000 0.493 388 Y N 2.660 123.000 120.300 0.067 0.000 2.712 388 Y HA 0.347 4.897 4.550 0.000 0.000 0.333 388 Y C 1.746 177.698 175.900 0.087 0.000 1.225 388 Y CA 1.809 59.953 58.100 0.074 0.000 1.499 388 Y CB 1.151 39.647 38.460 0.059 0.000 1.288 388 Y HN 0.345 nan 8.280 nan 0.000 0.575 389 T N 0.563 114.844 114.554 -0.455 0.000 3.041 389 T HA 0.284 4.634 4.350 0.000 0.000 0.276 389 T C 1.344 175.772 174.700 -0.453 0.000 0.948 389 T CA 0.207 62.126 62.100 -0.301 0.000 0.885 389 T CB -0.202 68.600 68.868 -0.110 0.000 1.175 389 T HN 0.583 nan 8.240 nan 0.000 0.529 390 A N 1.757 124.020 122.820 -0.930 0.000 2.216 390 A HA 0.126 4.446 4.320 0.000 0.000 0.214 390 A C 2.222 179.666 177.584 -0.233 0.000 1.160 390 A CA 1.401 53.121 52.037 -0.527 0.000 0.725 390 A CB -1.241 17.497 19.000 -0.436 0.000 0.784 390 A HN 0.520 nan 8.150 nan 0.000 0.472 391 T N 0.570 115.020 114.554 -0.174 0.000 2.833 391 T HA -0.086 4.264 4.350 0.000 0.000 0.269 391 T C 0.913 175.591 174.700 -0.036 0.000 1.054 391 T CA 1.181 63.320 62.100 0.065 0.000 1.135 391 T CB -0.142 68.804 68.868 0.130 0.000 0.869 391 T HN 0.459 nan 8.240 nan 0.000 0.466 392 K N 2.612 122.930 120.400 -0.136 0.000 2.229 392 K HA 0.133 4.453 4.320 0.000 0.000 0.247 392 K C 1.122 177.521 176.600 -0.335 0.000 1.117 392 K CA -0.234 55.826 56.287 -0.378 0.000 1.036 392 K CB 0.177 32.562 32.500 -0.191 0.000 1.654 392 K HN 0.645 nan 8.250 nan 0.000 0.405 393 H N 0.676 119.628 119.070 -0.197 0.000 2.422 393 H HA -0.132 4.424 4.556 0.000 0.000 0.298 393 H C 0.905 176.160 175.328 -0.122 0.000 1.098 393 H CA 0.708 56.674 56.048 -0.137 0.000 1.315 393 H CB 0.318 30.017 29.762 -0.105 0.000 1.382 393 H HN 0.394 nan 8.280 nan 0.000 0.523 394 Q N 1.734 121.473 119.800 -0.102 0.000 1.993 394 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 394 Q C 2.677 178.659 176.000 -0.031 0.000 0.984 394 Q CA 2.040 57.831 55.803 -0.021 0.000 0.837 394 Q CB -0.415 28.269 28.738 -0.090 0.000 0.902 394 Q HN 0.722 nan 8.270 nan 0.000 0.423 395 R N 0.772 121.229 120.500 -0.073 0.000 2.096 395 R HA -0.110 4.230 4.340 0.000 0.000 0.235 395 R C 2.009 178.284 176.300 -0.041 0.000 1.127 395 R CA 1.508 57.586 56.100 -0.038 0.000 0.968 395 R CB -0.455 29.814 30.300 -0.050 0.000 0.861 395 R HN 0.107 nan 8.270 nan 0.000 0.440 396 E N 1.086 121.246 120.200 -0.066 0.000 2.171 396 E HA -0.150 4.200 4.350 0.000 0.000 0.197 396 E C 1.444 178.011 176.600 -0.057 0.000 0.997 396 E CA 1.249 57.604 56.400 -0.076 0.000 0.810 396 E CB 0.020 29.673 29.700 -0.078 0.000 0.738 396 E HN 0.244 nan 8.360 nan 0.000 0.467 397 V N -1.063 118.840 119.914 -0.019 0.000 3.444 397 V HA 0.353 4.473 4.120 0.000 0.000 0.308 397 V C 0.942 177.064 176.094 0.046 0.000 1.371 397 V CA 0.876 63.172 62.300 -0.006 0.000 1.141 397 V CB 0.051 31.869 31.823 -0.009 0.000 1.037 397 V HN 0.499 nan 8.190 nan 0.000 0.433 398 G N -0.222 108.623 108.800 0.075 0.000 2.159 398 G HA2 -0.224 3.736 3.960 0.000 0.000 0.227 398 G HA3 -0.224 3.736 3.960 0.000 0.000 0.227 398 G C 1.016 176.106 174.900 0.316 0.000 0.986 398 G CA 0.406 45.643 45.100 0.229 0.000 0.651 398 G HN 1.099 nan 8.290 nan 0.000 0.523 399 A N 0.215 123.127 122.820 0.155 0.000 1.948 399 A HA 0.226 4.546 4.320 0.000 0.000 0.220 399 A C 2.727 180.394 177.584 0.137 0.000 1.177 399 A CA 2.547 54.658 52.037 0.124 0.000 0.636 399 A CB -0.867 18.158 19.000 0.042 0.000 0.815 399 A HN 1.635 nan 8.150 nan 0.000 0.449 400 G N -2.283 106.583 108.800 0.110 0.000 2.403 400 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 400 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 400 G C 1.521 176.478 174.900 0.095 0.000 1.154 400 G CA 1.114 46.261 45.100 0.079 0.000 0.784 400 G HN 0.561 nan 8.290 nan 0.000 0.538 401 Y N 0.788 121.093 120.300 0.008 0.000 2.163 401 Y HA 0.001 4.551 4.550 0.000 0.000 0.288 401 Y C 2.252 178.058 175.900 -0.157 0.000 1.136 401 Y CA 1.213 59.258 58.100 -0.091 0.000 1.147 401 Y CB -0.319 38.060 38.460 -0.135 0.000 0.987 401 Y HN 0.159 nan 8.280 nan 0.000 0.509 402 F N 0.358 120.278 119.950 -0.050 0.000 2.293 402 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 402 F C 2.091 177.813 175.800 -0.130 0.000 1.086 402 F CA 1.466 59.389 58.000 -0.129 0.000 1.375 402 F CB -0.433 38.556 39.000 -0.019 0.000 1.045 402 F HN 0.059 nan 8.300 nan 0.000 0.516 403 D N -0.316 120.111 120.400 0.045 0.000 2.144 403 D HA -0.143 4.497 4.640 0.000 0.000 0.200 403 D C 2.336 178.594 176.300 -0.071 0.000 0.978 403 D CA 0.788 54.789 54.000 0.003 0.000 0.833 403 D CB -0.140 40.667 40.800 0.012 0.000 0.961 403 D HN -0.011 nan 8.370 nan 0.000 0.470 404 R N 0.681 121.094 120.500 -0.145 0.000 2.073 404 R HA 0.015 4.355 4.340 0.000 0.000 0.234 404 R C 2.241 178.399 176.300 -0.236 0.000 1.134 404 R CA 0.921 56.908 56.100 -0.188 0.000 0.952 404 R CB -0.732 29.425 30.300 -0.239 0.000 0.850 404 R HN 0.193 nan 8.270 nan 0.000 0.433 405 I N 0.182 120.535 120.570 -0.362 0.000 2.179 405 I HA -0.253 3.917 4.170 0.000 0.000 0.242 405 I C 2.289 178.317 176.117 -0.148 0.000 1.088 405 I CA 1.394 62.508 61.300 -0.309 0.000 1.357 405 I CB -0.484 37.267 38.000 -0.414 0.000 1.051 405 I HN 0.279 nan 8.210 nan 0.000 0.409 406 A N 0.893 123.658 122.820 -0.091 0.000 1.908 406 A HA -0.241 4.079 4.320 0.000 0.000 0.218 406 A C 2.399 179.958 177.584 -0.043 0.000 1.181 406 A CA 2.545 54.559 52.037 -0.038 0.000 0.627 406 A CB -1.214 17.784 19.000 -0.004 0.000 0.818 406 A HN 0.543 nan 8.150 nan 0.000 0.445 407 T N -4.137 110.385 114.554 -0.054 0.000 3.055 407 T HA -0.028 4.322 4.350 0.000 0.000 0.265 407 T C 1.628 176.298 174.700 -0.050 0.000 1.111 407 T CA 1.654 63.728 62.100 -0.044 0.000 1.118 407 T CB -0.480 68.364 68.868 -0.040 0.000 0.909 407 T HN 0.295 nan 8.240 nan 0.000 0.501 408 T N 1.658 116.170 114.554 -0.070 0.000 2.896 408 T HA 0.060 4.410 4.350 0.000 0.000 0.263 408 T C 2.078 176.748 174.700 -0.050 0.000 1.050 408 T CA 0.815 62.876 62.100 -0.066 0.000 1.140 408 T CB -0.326 68.487 68.868 -0.092 0.000 0.877 408 T HN 0.236 nan 8.240 nan 0.000 0.457 409 V N 1.080 120.964 119.914 -0.049 0.000 2.379 409 V HA 0.014 4.134 4.120 0.000 0.000 0.245 409 V C 0.726 176.805 176.094 -0.025 0.000 1.044 409 V CA 1.202 63.481 62.300 -0.034 0.000 1.036 409 V CB -0.124 31.681 31.823 -0.030 0.000 0.664 409 V HN 0.448 nan 8.190 nan 0.000 0.453 410 D N -1.025 119.360 120.400 -0.024 0.000 2.323 410 D HA 0.230 4.870 4.640 0.000 0.000 0.242 410 D C -1.873 174.416 176.300 -0.019 0.000 1.347 410 D CA -1.744 52.245 54.000 -0.018 0.000 0.988 410 D CB 1.799 42.592 40.800 -0.013 0.000 1.314 410 D HN 0.032 nan 8.370 nan 0.000 0.564 411 P HA -0.091 nan 4.420 nan 0.000 0.220 411 P C 0.283 177.576 177.300 -0.013 0.000 1.148 411 P CA 0.652 63.741 63.100 -0.018 0.000 0.803 411 P CB 0.384 32.074 31.700 -0.017 0.000 0.782 412 N N -0.254 118.439 118.700 -0.011 0.000 2.313 412 N HA 0.009 4.749 4.740 0.000 0.000 0.207 412 N C 0.419 175.924 175.510 -0.007 0.000 1.141 412 N CA 0.160 53.205 53.050 -0.008 0.000 0.830 412 N CB -0.151 38.332 38.487 -0.007 0.000 1.008 412 N HN 0.075 nan 8.380 nan 0.000 0.481 413 S N 0.966 116.662 115.700 -0.008 0.000 2.525 413 S HA 0.045 4.515 4.470 0.000 0.000 0.285 413 S C 1.254 175.851 174.600 -0.004 0.000 1.283 413 S CA -0.459 57.738 58.200 -0.006 0.000 1.072 413 S CB 0.397 63.593 63.200 -0.007 0.000 0.867 413 S HN 0.374 nan 8.310 nan 0.000 0.492 414 S N 2.463 118.161 115.700 -0.003 0.000 2.597 414 S HA 0.100 4.570 4.470 0.000 0.000 0.224 414 S C 0.837 175.436 174.600 -0.001 0.000 0.955 414 S CA 0.166 58.365 58.200 -0.002 0.000 0.933 414 S CB -0.298 62.902 63.200 -0.001 0.000 0.788 414 S HN 0.874 nan 8.310 nan 0.000 0.488 415 T N -0.389 114.164 114.554 -0.000 0.000 3.331 415 T HA 0.265 4.615 4.350 0.000 0.000 0.282 415 T C 0.486 175.187 174.700 0.003 0.000 1.010 415 T CA -0.137 61.963 62.100 0.000 0.000 0.928 415 T CB -0.402 68.466 68.868 -0.000 0.000 1.154 415 T HN 0.411 nan 8.240 nan 0.000 0.516 416 T N -0.933 113.623 114.554 0.003 0.000 2.813 416 T HA 0.659 5.009 4.350 0.000 0.000 0.297 416 T C 1.532 176.236 174.700 0.008 0.000 1.036 416 T CA -0.202 61.902 62.100 0.007 0.000 1.044 416 T CB 1.263 70.133 68.868 0.003 0.000 0.993 416 T HN 0.252 nan 8.240 nan 0.000 0.535 417 A N 0.948 123.775 122.820 0.013 0.000 1.887 417 A HA 0.261 4.581 4.320 0.000 0.000 0.210 417 A C 2.331 179.918 177.584 0.006 0.000 1.221 417 A CA 0.188 52.231 52.037 0.009 0.000 0.635 417 A CB -0.753 18.255 19.000 0.013 0.000 0.881 417 A HN 0.816 nan 8.150 nan 0.000 0.456 418 L N 0.335 121.563 121.223 0.007 0.000 2.083 418 L HA -0.073 4.267 4.340 0.000 0.000 0.209 418 L C 0.651 177.523 176.870 0.003 0.000 1.083 418 L CA 0.768 55.609 54.840 0.001 0.000 0.752 418 L CB -0.881 41.179 42.059 0.001 0.000 0.899 418 L HN 0.202 nan 8.230 nan 0.000 0.433 419 T N 0.526 115.083 114.554 0.005 0.000 2.793 419 T HA 0.274 4.624 4.350 0.000 0.000 0.289 419 T C 1.019 175.724 174.700 0.009 0.000 0.956 419 T CA 0.888 62.993 62.100 0.007 0.000 1.177 419 T CB 0.703 69.574 68.868 0.006 0.000 0.897 419 T HN 0.618 nan 8.240 nan 0.000 0.533 420 G N 3.201 112.009 108.800 0.013 0.000 2.175 420 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 420 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 420 G C 0.447 175.358 174.900 0.018 0.000 0.982 420 G CA 0.114 45.223 45.100 0.015 0.000 0.641 420 G HN 1.112 nan 8.290 nan 0.000 0.527 421 S N -0.096 115.612 115.700 0.014 0.000 2.600 421 S HA 0.519 4.989 4.470 0.000 0.000 0.265 421 S C 1.730 176.346 174.600 0.027 0.000 1.325 421 S CA 0.998 59.205 58.200 0.011 0.000 1.002 421 S CB 1.369 64.564 63.200 -0.009 0.000 0.921 421 S HN 1.319 nan 8.310 nan 0.000 0.554 422 T N -1.986 112.591 114.554 0.038 0.000 2.995 422 T HA -0.056 4.294 4.350 0.000 0.000 0.269 422 T C 1.432 176.199 174.700 0.112 0.000 1.091 422 T CA 1.089 63.242 62.100 0.088 0.000 1.128 422 T CB -0.582 68.356 68.868 0.117 0.000 0.891 422 T HN 0.803 nan 8.240 nan 0.000 0.492 423 E N 1.449 121.631 120.200 -0.030 0.000 2.106 423 E HA -0.208 4.142 4.350 0.000 0.000 0.192 423 E C 2.251 178.872 176.600 0.035 0.000 0.984 423 E CA 1.241 57.542 56.400 -0.165 0.000 0.806 423 E CB -0.167 29.316 29.700 -0.361 0.000 0.750 423 E HN 0.781 nan 8.360 nan 0.000 0.458 424 E N -0.695 119.521 120.200 0.028 0.000 2.072 424 E HA -0.113 4.237 4.350 0.000 0.000 0.191 424 E C 1.514 178.164 176.600 0.083 0.000 0.985 424 E CA 1.264 57.693 56.400 0.048 0.000 0.801 424 E CB -0.162 29.554 29.700 0.027 0.000 0.750 424 E HN 0.288 nan 8.360 nan 0.000 0.452 425 G N -0.569 108.288 108.800 0.095 0.000 3.434 425 G HA2 0.044 4.004 3.960 0.000 0.000 0.258 425 G HA3 0.044 4.004 3.960 0.000 0.000 0.258 425 G C 0.771 175.741 174.900 0.117 0.000 1.128 425 G CA -0.179 44.975 45.100 0.090 0.000 0.792 425 G HN 0.183 nan 8.290 nan 0.000 0.539 426 Q N -1.219 118.709 119.800 0.212 0.000 2.046 426 Q HA 0.278 4.618 4.340 0.000 0.000 0.226 426 Q C -0.577 175.482 176.000 0.098 0.000 0.755 426 Q CA -0.138 55.771 55.803 0.178 0.000 0.924 426 Q CB 1.085 29.975 28.738 0.254 0.000 1.188 426 Q HN 0.346 nan 8.270 nan 0.000 0.450 427 F N 0.000 119.977 119.950 0.044 0.000 2.286 427 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 427 F CA 0.000 58.043 58.000 0.071 0.000 1.383 427 F CB 0.000 39.059 39.000 0.097 0.000 1.145 427 F HN 0.000 nan 8.300 nan 0.000 0.574