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 1f61_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 CGHLGGKVLI 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 PNSSTTAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 S N -0.128 115.570 115.700 -0.003 0.000 2.584 2 S HA 0.421 4.891 4.470 0.000 0.000 0.273 2 S C 0.882 175.480 174.600 -0.005 0.000 1.311 2 S CA 0.216 58.413 58.200 -0.004 0.000 1.034 2 S CB 1.244 64.441 63.200 -0.004 0.000 0.939 2 S HN 1.727 nan 8.310 nan 0.000 0.513 3 V N 2.750 122.661 119.914 -0.005 0.000 3.621 3 V HA 0.388 4.508 4.120 0.000 0.000 0.285 3 V C 0.347 176.437 176.094 -0.007 0.000 1.346 3 V CA -0.293 62.003 62.300 -0.006 0.000 1.104 3 V CB -0.201 31.619 31.823 -0.005 0.000 0.913 3 V HN 0.520 nan 8.190 nan 0.000 0.432 4 V N 3.182 123.092 119.914 -0.007 0.000 2.493 4 V HA 0.465 4.585 4.120 0.000 0.000 0.292 4 V C 1.698 177.785 176.094 -0.012 0.000 1.016 4 V CA 1.407 63.701 62.300 -0.009 0.000 1.097 4 V CB -0.257 31.561 31.823 -0.009 0.000 0.947 4 V HN 0.966 nan 8.190 nan 0.000 0.479 5 G N 3.724 112.515 108.800 -0.015 0.000 2.179 5 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 5 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 5 G C 0.304 175.197 174.900 -0.013 0.000 1.010 5 G CA 0.276 45.365 45.100 -0.019 0.000 0.736 5 G HN 0.758 nan 8.290 nan 0.000 0.513 6 T N 2.367 116.915 114.554 -0.010 0.000 2.902 6 T HA 0.399 4.749 4.350 0.000 0.000 0.301 6 T C -1.358 173.336 174.700 -0.010 0.000 1.012 6 T CA -0.023 62.071 62.100 -0.009 0.000 1.151 6 T CB 1.034 69.897 68.868 -0.009 0.000 0.946 6 T HN 0.225 nan 8.240 nan 0.000 0.542 7 P HA 0.190 nan 4.420 nan 0.000 0.269 7 P C 0.024 177.312 177.300 -0.019 0.000 1.215 7 P CA -0.362 62.731 63.100 -0.011 0.000 0.780 7 P CB 0.562 32.255 31.700 -0.012 0.000 0.898 8 K N 0.486 120.871 120.400 -0.025 0.000 2.138 8 K HA 0.320 4.640 4.320 0.000 0.000 0.251 8 K C 0.700 177.267 176.600 -0.054 0.000 1.015 8 K CA -0.432 55.832 56.287 -0.039 0.000 0.917 8 K CB 0.365 32.835 32.500 -0.050 0.000 1.021 8 K HN 0.549 nan 8.250 nan 0.000 0.485 9 S N 0.194 115.857 115.700 -0.062 0.000 2.632 9 S HA 0.231 4.702 4.470 0.000 0.000 0.267 9 S C 1.143 175.677 174.600 -0.110 0.000 1.276 9 S CA -0.253 57.905 58.200 -0.070 0.000 0.998 9 S CB 1.515 64.679 63.200 -0.059 0.000 0.953 9 S HN 0.649 nan 8.310 nan 0.000 0.547 10 A N 1.048 123.802 122.820 -0.111 0.000 1.940 10 A HA -0.066 4.254 4.320 0.000 0.000 0.219 10 A C 1.973 179.442 177.584 -0.191 0.000 1.176 10 A CA 1.801 53.743 52.037 -0.159 0.000 0.631 10 A CB -1.170 17.762 19.000 -0.112 0.000 0.814 10 A HN 0.889 nan 8.150 nan 0.000 0.446 11 E N 0.178 120.300 120.200 -0.129 0.000 2.077 11 E HA -0.193 4.157 4.350 0.000 0.000 0.193 11 E C 2.205 178.722 176.600 -0.139 0.000 0.989 11 E CA 1.620 57.950 56.400 -0.117 0.000 0.800 11 E CB -0.363 29.294 29.700 -0.072 0.000 0.746 11 E HN 0.770 nan 8.360 nan 0.000 0.452 12 Q N -0.008 119.716 119.800 -0.128 0.000 2.084 12 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 12 Q C 2.300 178.186 176.000 -0.190 0.000 0.978 12 Q CA 1.196 56.928 55.803 -0.118 0.000 0.844 12 Q CB -0.213 28.474 28.738 -0.085 0.000 0.898 12 Q HN 0.333 nan 8.270 nan 0.000 0.426 13 I N 0.474 120.864 120.570 -0.299 0.000 2.179 13 I HA -0.311 3.859 4.170 0.000 0.000 0.242 13 I C 2.590 178.223 176.117 -0.806 0.000 1.088 13 I CA 1.215 62.185 61.300 -0.551 0.000 1.357 13 I CB -0.247 37.362 38.000 -0.652 0.000 1.051 13 I HN 0.231 nan 8.210 nan 0.000 0.409 14 Q N 1.003 120.425 119.800 -0.631 0.000 2.112 14 Q HA -0.307 4.034 4.340 0.000 0.000 0.206 14 Q C 2.049 177.945 176.000 -0.173 0.000 0.987 14 Q CA 2.078 57.627 55.803 -0.423 0.000 0.858 14 Q CB -0.300 28.306 28.738 -0.220 0.000 0.905 14 Q HN 0.407 nan 8.270 nan 0.000 0.420 15 Q N 0.322 120.041 119.800 -0.135 0.000 2.096 15 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 15 Q C 1.680 177.699 176.000 0.032 0.000 0.982 15 Q CA 2.219 58.002 55.803 -0.033 0.000 0.850 15 Q CB -0.130 28.588 28.738 -0.033 0.000 0.901 15 Q HN 0.605 nan 8.270 nan 0.000 0.422 16 E N -1.091 119.113 120.200 0.007 0.000 2.051 16 E HA -0.182 4.168 4.350 0.000 0.000 0.192 16 E C 1.655 178.489 176.600 0.391 0.000 0.991 16 E CA 1.097 57.600 56.400 0.171 0.000 0.799 16 E CB -0.291 29.512 29.700 0.171 0.000 0.748 16 E HN 0.484 nan 8.360 nan 0.000 0.449 17 W N 1.645 122.982 121.300 0.062 0.000 2.363 17 W HA -0.137 4.524 4.660 0.001 0.000 0.296 17 W C 1.693 178.278 176.519 0.111 0.000 1.212 17 W CA 0.697 58.052 57.345 0.017 0.000 1.260 17 W CB -0.813 28.554 29.460 -0.154 0.000 1.131 17 W HN 0.112 nan 8.180 nan 0.000 0.530 18 D N -1.430 119.141 120.400 0.285 0.000 2.194 18 D HA -0.091 4.549 4.640 0.000 0.000 0.204 18 D C 2.107 178.503 176.300 0.160 0.000 0.964 18 D CA 2.245 56.355 54.000 0.184 0.000 0.846 18 D CB -0.496 40.372 40.800 0.112 0.000 0.962 18 D HN 0.280 nan 8.370 nan 0.000 0.490 19 T N -2.953 111.702 114.554 0.169 0.000 2.969 19 T HA 0.022 4.372 4.350 0.000 0.000 0.250 19 T C 0.757 175.533 174.700 0.127 0.000 1.021 19 T CA -0.423 61.753 62.100 0.126 0.000 1.003 19 T CB 0.191 69.113 68.868 0.089 0.000 1.040 19 T HN -0.187 nan 8.240 nan 0.000 0.492 20 N N 3.526 122.337 118.700 0.184 0.000 2.442 20 N HA 0.202 4.942 4.740 0.000 0.000 0.265 20 N C -1.542 173.985 175.510 0.029 0.000 1.138 20 N CA -1.931 51.179 53.050 0.100 0.000 0.956 20 N CB 1.829 40.387 38.487 0.118 0.000 1.067 20 N HN 0.095 nan 8.380 nan 0.000 0.474 21 P HA -0.148 nan 4.420 nan 0.000 0.223 21 P C 1.043 178.295 177.300 -0.079 0.000 1.144 21 P CA 0.684 63.783 63.100 -0.000 0.000 0.783 21 P CB 0.445 32.154 31.700 0.015 0.000 0.771 22 R N 0.298 120.594 120.500 -0.341 0.000 2.127 22 R HA -0.140 4.200 4.340 0.000 0.000 0.238 22 R C 1.557 177.298 176.300 -0.931 0.000 1.134 22 R CA 1.556 57.129 56.100 -0.880 0.000 0.975 22 R CB -1.490 27.934 30.300 -1.460 0.000 0.865 22 R HN 0.279 nan 8.270 nan 0.000 0.447 23 W N 1.032 122.266 121.300 -0.110 0.000 3.316 23 W HA 0.280 4.940 4.660 -0.000 0.000 0.327 23 W C 0.137 176.622 176.519 -0.056 0.000 1.232 23 W CA -0.962 56.314 57.345 -0.115 0.000 1.805 23 W CB 0.115 29.521 29.460 -0.089 0.000 1.090 23 W HN -0.081 nan 8.180 nan 0.000 0.654 24 K N 2.375 122.855 120.400 0.133 0.000 2.472 24 K HA -0.100 4.220 4.320 0.000 0.000 0.280 24 K C 0.321 176.989 176.600 0.113 0.000 1.028 24 K CA 0.763 57.122 56.287 0.120 0.000 1.045 24 K CB 0.155 32.721 32.500 0.110 0.000 0.902 24 K HN 0.094 nan 8.250 nan 0.000 0.478 25 D N 1.173 121.621 120.400 0.080 0.000 3.076 25 D HA -0.145 4.495 4.640 0.000 0.000 0.218 25 D C -0.770 175.531 176.300 0.002 0.000 1.156 25 D CA 0.715 54.748 54.000 0.055 0.000 0.921 25 D CB -1.277 39.583 40.800 0.100 0.000 1.113 25 D HN 0.224 nan 8.370 nan 0.000 0.418 26 V N 1.404 121.316 119.914 -0.002 0.000 2.333 26 V HA 0.256 4.376 4.120 0.000 0.000 0.274 26 V C 0.729 176.694 176.094 -0.216 0.000 1.028 26 V CA -0.136 62.122 62.300 -0.071 0.000 0.851 26 V CB 1.812 33.672 31.823 0.063 0.000 1.000 26 V HN -0.019 nan 8.190 nan 0.000 0.456 27 T N 6.760 121.111 114.554 -0.339 0.000 2.817 27 T HA 0.471 4.822 4.350 0.000 0.000 0.293 27 T C 0.041 174.504 174.700 -0.394 0.000 0.964 27 T CA -0.316 61.544 62.100 -0.399 0.000 1.085 27 T CB 0.366 68.875 68.868 -0.598 0.000 0.921 27 T HN 0.545 nan 8.240 nan 0.000 0.502 28 R N 1.820 122.047 120.500 -0.455 0.000 2.451 28 R HA 0.301 4.641 4.340 0.000 0.000 0.307 28 R C 1.145 177.126 176.300 -0.532 0.000 0.965 28 R CA -0.464 55.216 56.100 -0.701 0.000 0.865 28 R CB 1.062 30.647 30.300 -1.191 0.000 1.174 28 R HN 0.745 nan 8.270 nan 0.000 0.455 29 T N -1.098 113.249 114.554 -0.346 0.000 3.148 29 T HA 0.023 4.373 4.350 0.000 0.000 0.253 29 T C 0.462 175.114 174.700 -0.081 0.000 1.134 29 T CA 0.373 62.400 62.100 -0.122 0.000 1.051 29 T CB -0.349 68.549 68.868 0.050 0.000 0.959 29 T HN 0.500 nan 8.240 nan 0.000 0.525 30 Y N 0.724 121.037 120.300 0.022 0.000 2.631 30 Y HA 0.811 5.361 4.550 0.000 0.000 0.328 30 Y C 0.241 176.205 175.900 0.107 0.000 1.118 30 Y CA -1.861 56.268 58.100 0.048 0.000 1.206 30 Y CB 0.774 39.258 38.460 0.040 0.000 1.337 30 Y HN 0.089 nan 8.280 nan 0.000 0.515 31 S N -0.294 115.619 115.700 0.354 0.000 2.747 31 S HA 0.690 5.160 4.470 0.000 0.000 0.300 31 S C 0.929 175.775 174.600 0.410 0.000 1.121 31 S CA -0.412 57.980 58.200 0.320 0.000 0.995 31 S CB 1.311 64.611 63.200 0.167 0.000 1.113 31 S HN 1.160 nan 8.310 nan 0.000 0.547 32 A N 0.459 123.391 122.820 0.186 0.000 1.972 32 A HA -0.040 4.280 4.320 0.000 0.000 0.219 32 A C 2.066 179.621 177.584 -0.049 0.000 1.169 32 A CA 1.230 53.168 52.037 -0.165 0.000 0.635 32 A CB -0.874 17.816 19.000 -0.517 0.000 0.810 32 A HN 0.827 nan 8.150 nan 0.000 0.446 33 E N 0.415 120.615 120.200 -0.000 0.000 2.106 33 E HA -0.155 4.196 4.350 0.000 0.000 0.192 33 E C 1.387 178.004 176.600 0.029 0.000 0.984 33 E CA 1.149 57.548 56.400 -0.001 0.000 0.806 33 E CB -0.362 29.341 29.700 0.005 0.000 0.750 33 E HN 0.557 nan 8.360 nan 0.000 0.458 34 D N 0.351 120.800 120.400 0.082 0.000 2.123 34 D HA -0.120 4.520 4.640 0.000 0.000 0.196 34 D C 2.127 178.446 176.300 0.032 0.000 0.992 34 D CA 0.712 54.754 54.000 0.069 0.000 0.833 34 D CB -0.168 40.713 40.800 0.136 0.000 0.954 34 D HN 0.012 nan 8.370 nan 0.000 0.455 35 V N 0.738 120.701 119.914 0.082 0.000 2.261 35 V HA -0.219 3.902 4.120 0.000 0.000 0.246 35 V C 2.725 178.829 176.094 0.016 0.000 1.047 35 V CA 1.126 63.457 62.300 0.052 0.000 1.015 35 V CB -0.584 31.331 31.823 0.155 0.000 0.642 35 V HN 0.047 nan 8.190 nan 0.000 0.446 36 V N 0.515 120.428 119.914 -0.002 0.000 2.324 36 V HA -0.314 3.806 4.120 0.000 0.000 0.250 36 V C 2.710 178.798 176.094 -0.011 0.000 1.060 36 V CA 2.105 64.395 62.300 -0.016 0.000 1.042 36 V CB -1.282 30.520 31.823 -0.036 0.000 0.650 36 V HN 0.583 nan 8.190 nan 0.000 0.450 37 A N -0.552 122.261 122.820 -0.011 0.000 2.024 37 A HA -0.127 4.193 4.320 0.000 0.000 0.220 37 A C 2.079 179.652 177.584 -0.019 0.000 1.164 37 A CA 1.646 53.674 52.037 -0.015 0.000 0.643 37 A CB -0.467 18.524 19.000 -0.015 0.000 0.806 37 A HN 0.569 nan 8.150 nan 0.000 0.451 38 L N -1.263 119.949 121.223 -0.019 0.000 2.592 38 L HA 0.020 4.361 4.340 0.000 0.000 0.227 38 L C 2.000 178.875 176.870 0.008 0.000 1.127 38 L CA 0.229 55.056 54.840 -0.021 0.000 0.884 38 L CB -0.111 41.925 42.059 -0.038 0.000 1.065 38 L HN 0.419 nan 8.230 nan 0.000 0.457 39 Q N 0.240 120.047 119.800 0.012 0.000 2.403 39 Q HA 0.172 4.512 4.340 0.000 0.000 0.203 39 Q C 1.290 177.300 176.000 0.016 0.000 0.932 39 Q CA 0.366 56.183 55.803 0.023 0.000 0.945 39 Q CB 0.399 29.150 28.738 0.021 0.000 1.045 39 Q HN 0.483 nan 8.270 nan 0.000 0.511 40 G N 1.405 110.209 108.800 0.007 0.000 2.601 40 G HA2 -0.363 3.597 3.960 0.000 0.000 0.261 40 G HA3 -0.363 3.597 3.960 0.000 0.000 0.261 40 G C 0.446 175.347 174.900 0.002 0.000 1.289 40 G CA 0.259 45.361 45.100 0.004 0.000 0.920 40 G HN 0.480 nan 8.290 nan 0.000 0.571 41 S N -1.681 114.020 115.700 0.001 0.000 2.554 41 S HA 0.583 5.054 4.470 0.000 0.000 0.226 41 S C 0.180 174.778 174.600 -0.002 0.000 0.980 41 S CA 0.735 58.934 58.200 -0.002 0.000 0.939 41 S CB 0.633 63.831 63.200 -0.003 0.000 0.832 41 S HN 1.535 nan 8.310 nan 0.000 0.486 42 V N 1.376 121.290 119.914 0.000 0.000 2.777 42 V HA 0.461 4.581 4.120 0.000 0.000 0.306 42 V C -0.991 175.102 176.094 -0.001 0.000 1.112 42 V CA -0.736 61.562 62.300 -0.003 0.000 0.917 42 V CB 2.061 33.881 31.823 -0.005 0.000 1.018 42 V HN 0.174 nan 8.190 nan 0.000 0.426 43 V N 3.948 123.857 119.914 -0.008 0.000 2.347 43 V HA 0.366 4.486 4.120 0.000 0.000 0.280 43 V C 0.271 176.332 176.094 -0.055 0.000 1.021 43 V CA -0.638 61.657 62.300 -0.009 0.000 0.847 43 V CB 1.526 33.352 31.823 0.005 0.000 0.990 43 V HN 0.921 nan 8.190 nan 0.000 0.444 44 E N 2.850 122.994 120.200 -0.094 0.000 2.384 44 E HA 0.149 4.499 4.350 0.000 0.000 0.266 44 E C -0.131 176.239 176.600 -0.382 0.000 1.012 44 E CA -0.141 56.128 56.400 -0.218 0.000 0.901 44 E CB 1.007 30.552 29.700 -0.257 0.000 0.967 44 E HN 0.699 nan 8.360 nan 0.000 0.435 45 E N 2.633 122.659 120.200 -0.291 0.000 2.313 45 E HA 0.014 4.364 4.350 0.000 0.000 0.276 45 E C -0.981 175.397 176.600 -0.369 0.000 1.031 45 E CA -0.208 56.051 56.400 -0.233 0.000 0.857 45 E CB 0.559 30.204 29.700 -0.092 0.000 1.040 45 E HN 0.387 nan 8.360 nan 0.000 0.408 46 H N 4.700 123.790 119.070 0.033 0.000 2.539 46 H HA 0.176 4.732 4.556 0.000 0.000 0.247 46 H C 0.291 175.641 175.328 0.037 0.000 1.363 46 H CA -0.216 55.852 56.048 0.033 0.000 1.371 46 H CB 0.609 30.391 29.762 0.034 0.000 1.438 46 H HN 0.571 nan 8.280 nan 0.000 0.523 47 T N 1.939 116.553 114.554 0.100 0.000 2.607 47 T HA -0.161 4.189 4.350 0.000 0.000 0.267 47 T C 2.376 177.129 174.700 0.087 0.000 1.049 47 T CA 1.100 63.247 62.100 0.078 0.000 1.162 47 T CB 0.067 68.967 68.868 0.053 0.000 0.863 47 T HN 0.393 nan 8.240 nan 0.000 0.424 48 L N 0.639 121.915 121.223 0.088 0.000 2.083 48 L HA -0.081 4.260 4.340 0.000 0.000 0.209 48 L C 3.080 179.997 176.870 0.079 0.000 1.083 48 L CA 1.201 56.087 54.840 0.076 0.000 0.752 48 L CB -0.770 41.328 42.059 0.066 0.000 0.899 48 L HN 0.276 nan 8.230 nan 0.000 0.433 49 A N 0.139 123.014 122.820 0.093 0.000 1.930 49 A HA -0.222 4.098 4.320 0.000 0.000 0.217 49 A C 2.462 180.100 177.584 0.090 0.000 1.175 49 A CA 1.612 53.696 52.037 0.078 0.000 0.627 49 A CB -0.506 18.532 19.000 0.063 0.000 0.815 49 A HN 0.349 nan 8.150 nan 0.000 0.443 50 R N -0.562 120.002 120.500 0.107 0.000 2.062 50 R HA -0.108 4.232 4.340 0.000 0.000 0.231 50 R C 2.460 178.810 176.300 0.083 0.000 1.136 50 R CA 1.566 57.725 56.100 0.099 0.000 0.948 50 R CB -0.335 30.024 30.300 0.099 0.000 0.845 50 R HN 0.502 nan 8.270 nan 0.000 0.430 51 R N -0.325 120.221 120.500 0.077 0.000 2.073 51 R HA -0.099 4.241 4.340 0.000 0.000 0.234 51 R C 2.228 178.572 176.300 0.074 0.000 1.134 51 R CA 1.850 57.992 56.100 0.071 0.000 0.952 51 R CB -0.649 29.691 30.300 0.066 0.000 0.850 51 R HN 0.432 nan 8.270 nan 0.000 0.433 52 G N -0.176 108.668 108.800 0.073 0.000 2.418 52 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 52 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 52 G C 1.504 176.451 174.900 0.079 0.000 1.158 52 G CA 0.775 45.918 45.100 0.071 0.000 0.771 52 G HN 0.489 nan 8.290 nan 0.000 0.545 53 A N 0.705 123.573 122.820 0.080 0.000 1.933 53 A HA -0.004 4.316 4.320 0.000 0.000 0.218 53 A C 2.176 179.830 177.584 0.117 0.000 1.175 53 A CA 1.914 54.005 52.037 0.090 0.000 0.628 53 A CB -0.339 18.707 19.000 0.077 0.000 0.814 53 A HN 0.466 nan 8.150 nan 0.000 0.444 54 E N -0.495 119.766 120.200 0.101 0.000 2.047 54 E HA -0.096 4.254 4.350 0.000 0.000 0.191 54 E C 2.016 178.708 176.600 0.154 0.000 0.987 54 E CA 1.173 57.644 56.400 0.117 0.000 0.799 54 E CB -0.232 29.516 29.700 0.081 0.000 0.752 54 E HN 0.374 nan 8.360 nan 0.000 0.449 55 V N 1.609 121.592 119.914 0.115 0.000 2.343 55 V HA -0.241 3.879 4.120 0.000 0.000 0.247 55 V C 2.323 178.487 176.094 0.117 0.000 1.051 55 V CA 1.381 63.741 62.300 0.100 0.000 1.036 55 V CB -0.372 31.494 31.823 0.073 0.000 0.654 55 V HN 0.231 nan 8.190 nan 0.000 0.451 56 L N -0.294 121.007 121.223 0.130 0.000 2.017 56 L HA -0.177 4.163 4.340 0.000 0.000 0.208 56 L C 2.169 179.151 176.870 0.187 0.000 1.073 56 L CA 2.108 57.025 54.840 0.128 0.000 0.745 56 L CB -0.879 41.240 42.059 0.100 0.000 0.894 56 L HN 0.530 nan 8.230 nan 0.000 0.432 57 W N 0.558 121.883 121.300 0.040 0.000 2.335 57 W HA -0.219 4.441 4.660 0.000 0.000 0.311 57 W C 2.139 178.765 176.519 0.177 0.000 1.213 57 W CA 1.770 59.166 57.345 0.085 0.000 1.274 57 W CB 0.080 29.551 29.460 0.017 0.000 1.148 57 W HN 0.257 nan 8.180 nan 0.000 0.498 58 E N 0.397 120.708 120.200 0.185 0.000 2.077 58 E HA -0.240 4.110 4.350 0.000 0.000 0.193 58 E C 2.001 178.618 176.600 0.029 0.000 0.989 58 E CA 1.533 57.977 56.400 0.073 0.000 0.800 58 E CB -0.854 28.896 29.700 0.083 0.000 0.746 58 E HN 0.564 nan 8.360 nan 0.000 0.452 59 Q N 0.306 120.126 119.800 0.033 0.000 2.135 59 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 59 Q C 2.420 178.399 176.000 -0.036 0.000 0.981 59 Q CA 0.891 56.698 55.803 0.007 0.000 0.856 59 Q CB -0.205 28.552 28.738 0.031 0.000 0.902 59 Q HN 0.256 nan 8.270 nan 0.000 0.425 60 L N -0.154 121.013 121.223 -0.094 0.000 2.265 60 L HA -0.190 4.150 4.340 0.000 0.000 0.215 60 L C 2.023 178.629 176.870 -0.440 0.000 1.117 60 L CA 0.807 55.508 54.840 -0.231 0.000 0.782 60 L CB -0.328 41.532 42.059 -0.332 0.000 0.914 60 L HN 0.363 nan 8.230 nan 0.000 0.441 61 H N -1.524 117.399 119.070 -0.245 0.000 2.557 61 H HA 0.046 4.602 4.556 0.000 0.000 0.281 61 H C 1.206 176.465 175.328 -0.114 0.000 0.990 61 H CA 0.588 56.506 56.048 -0.217 0.000 1.278 61 H CB 0.537 30.118 29.762 -0.301 0.000 1.451 61 H HN 0.309 nan 8.280 nan 0.000 0.516 62 D N 0.721 121.129 120.400 0.012 0.000 2.240 62 D HA 0.065 4.705 4.640 0.000 0.000 0.206 62 D C 0.911 177.203 176.300 -0.014 0.000 0.963 62 D CA 0.332 54.333 54.000 0.002 0.000 0.863 62 D CB 0.634 41.434 40.800 -0.001 0.000 0.973 62 D HN 0.182 nan 8.370 nan 0.000 0.501 63 L N 0.762 121.969 121.223 -0.025 0.000 2.387 63 L HA 0.255 4.595 4.340 0.000 0.000 0.266 63 L C 1.761 178.636 176.870 0.009 0.000 1.059 63 L CA -0.523 54.294 54.840 -0.039 0.000 0.801 63 L CB 1.405 43.416 42.059 -0.080 0.000 1.223 63 L HN -0.202 nan 8.230 nan 0.000 0.456 64 E N 0.865 121.081 120.200 0.026 0.000 2.118 64 E HA -0.139 4.211 4.350 0.000 0.000 0.195 64 E C -0.764 176.073 176.600 0.395 0.000 0.992 64 E CA 1.410 57.927 56.400 0.196 0.000 0.804 64 E CB 0.298 30.161 29.700 0.271 0.000 0.741 64 E HN 0.560 nan 8.360 nan 0.000 0.458 65 W N -2.594 118.694 121.300 -0.020 0.000 3.173 65 W HA 0.443 5.104 4.660 0.000 0.000 0.313 65 W C -2.169 174.360 176.519 0.016 0.000 1.228 65 W CA -1.058 56.285 57.345 -0.003 0.000 1.185 65 W CB 0.650 30.108 29.460 -0.003 0.000 1.390 65 W HN -0.388 nan 8.180 nan 0.000 0.568 66 V N 4.199 124.233 119.914 0.200 0.000 2.398 66 V HA 0.441 4.561 4.120 0.000 0.000 0.286 66 V C -0.411 175.744 176.094 0.101 0.000 1.026 66 V CA -0.569 61.794 62.300 0.106 0.000 0.868 66 V CB 0.850 32.862 31.823 0.314 0.000 0.982 66 V HN 0.561 nan 8.190 nan 0.000 0.443 67 N N 3.788 122.459 118.700 -0.049 0.000 2.328 67 N HA 0.905 5.646 4.740 0.000 0.000 0.299 67 N C -0.797 174.697 175.510 -0.027 0.000 1.179 67 N CA -0.626 52.402 53.050 -0.037 0.000 0.793 67 N CB 2.504 41.041 38.487 0.083 0.000 1.366 67 N HN 0.758 nan 8.380 nan 0.000 0.493 68 A N 0.035 122.830 122.820 -0.041 0.000 2.602 68 A HA 0.776 5.096 4.320 0.000 0.000 0.290 68 A C -1.699 175.962 177.584 0.128 0.000 1.114 68 A CA -0.774 51.319 52.037 0.092 0.000 0.683 68 A CB 1.106 20.245 19.000 0.233 0.000 1.281 68 A HN 0.564 nan 8.150 nan 0.000 0.416 69 L N 0.667 122.002 121.223 0.188 0.000 2.401 69 L HA 0.620 4.960 4.340 0.000 0.000 0.266 69 L C 0.787 177.836 176.870 0.298 0.000 0.991 69 L CA -1.000 53.962 54.840 0.203 0.000 0.818 69 L CB 2.146 44.288 42.059 0.138 0.000 1.321 69 L HN 0.974 nan 8.230 nan 0.000 0.413 70 G N 1.549 110.575 108.800 0.377 0.000 2.340 70 G HA2 0.433 4.393 3.960 0.000 0.000 0.245 70 G HA3 0.433 4.393 3.960 0.000 0.000 0.245 70 G C -0.312 174.725 174.900 0.229 0.000 1.294 70 G CA 0.049 45.383 45.100 0.391 0.000 0.896 70 G HN 0.719 nan 8.290 nan 0.000 0.522 71 A N 2.300 125.211 122.820 0.153 0.000 2.343 71 A HA 0.610 4.930 4.320 0.000 0.000 0.316 71 A C 0.553 178.186 177.584 0.083 0.000 1.104 71 A CA -0.724 51.384 52.037 0.117 0.000 0.768 71 A CB 1.280 20.340 19.000 0.100 0.000 1.213 71 A HN 1.384 nan 8.150 nan 0.000 0.456 72 L N 0.963 122.242 121.223 0.093 0.000 2.858 72 L HA 0.436 4.776 4.340 0.000 0.000 0.251 72 L C 0.555 177.453 176.870 0.046 0.000 1.149 72 L CA 0.480 55.360 54.840 0.068 0.000 0.955 72 L CB 0.092 42.214 42.059 0.104 0.000 1.289 72 L HN 0.642 nan 8.230 nan 0.000 0.542 73 T N -4.557 110.029 114.554 0.053 0.000 2.883 73 T HA 0.604 4.954 4.350 0.000 0.000 0.296 73 T C 0.968 175.693 174.700 0.043 0.000 1.117 73 T CA -0.104 62.019 62.100 0.039 0.000 1.006 73 T CB 1.452 70.345 68.868 0.041 0.000 1.191 73 T HN 0.012 nan 8.240 nan 0.000 0.508 74 G N 1.370 110.189 108.800 0.031 0.000 2.446 74 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 74 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 74 G C 1.257 176.184 174.900 0.045 0.000 1.168 74 G CA 0.687 45.806 45.100 0.032 0.000 0.771 74 G HN 0.716 nan 8.290 nan 0.000 0.551 75 N N 0.296 119.021 118.700 0.043 0.000 2.149 75 N HA -0.043 4.697 4.740 0.000 0.000 0.188 75 N C 2.263 177.824 175.510 0.086 0.000 1.019 75 N CA 0.883 53.967 53.050 0.056 0.000 0.857 75 N CB -0.323 38.195 38.487 0.051 0.000 0.997 75 N HN 0.323 nan 8.380 nan 0.000 0.426 76 M N 0.151 119.802 119.600 0.086 0.000 2.080 76 M HA -0.131 4.349 4.480 0.000 0.000 0.260 76 M C 2.144 178.512 176.300 0.114 0.000 1.068 76 M CA 1.630 56.992 55.300 0.103 0.000 1.109 76 M CB -0.353 32.307 32.600 0.100 0.000 1.342 76 M HN 0.195 nan 8.290 nan 0.000 0.405 77 A N -0.260 122.623 122.820 0.106 0.000 1.902 77 A HA -0.109 4.212 4.320 0.000 0.000 0.217 77 A C 2.209 179.886 177.584 0.156 0.000 1.181 77 A CA 1.603 53.712 52.037 0.119 0.000 0.623 77 A CB -0.999 18.062 19.000 0.102 0.000 0.818 77 A HN 0.318 nan 8.150 nan 0.000 0.443 78 V N 0.039 120.049 119.914 0.159 0.000 2.287 78 V HA -0.278 3.843 4.120 0.000 0.000 0.248 78 V C 2.748 179.006 176.094 0.273 0.000 1.053 78 V CA 2.119 64.559 62.300 0.233 0.000 1.027 78 V CB -0.728 31.166 31.823 0.117 0.000 0.646 78 V HN 0.543 nan 8.190 nan 0.000 0.447 79 Q N -0.336 119.582 119.800 0.196 0.000 2.124 79 Q HA -0.213 4.128 4.340 0.000 0.000 0.202 79 Q C 2.259 178.357 176.000 0.163 0.000 0.977 79 Q CA 1.559 57.481 55.803 0.199 0.000 0.850 79 Q CB -0.406 28.448 28.738 0.195 0.000 0.901 79 Q HN 0.718 nan 8.270 nan 0.000 0.429 80 Q N -0.334 119.550 119.800 0.140 0.000 2.084 80 Q HA -0.104 4.237 4.340 0.000 0.000 0.202 80 Q C 2.213 178.254 176.000 0.069 0.000 0.978 80 Q CA 1.478 57.342 55.803 0.102 0.000 0.844 80 Q CB 0.015 28.817 28.738 0.106 0.000 0.898 80 Q HN 0.168 nan 8.270 nan 0.000 0.426 81 V N 0.632 120.598 119.914 0.087 0.000 2.379 81 V HA -0.244 3.876 4.120 0.000 0.000 0.245 81 V C 2.275 178.286 176.094 -0.140 0.000 1.044 81 V CA 1.909 64.192 62.300 -0.029 0.000 1.036 81 V CB -0.502 31.327 31.823 0.010 0.000 0.664 81 V HN 0.278 nan 8.190 nan 0.000 0.453 82 R N 1.283 121.794 120.500 0.019 0.000 2.105 82 R HA -0.150 4.190 4.340 0.000 0.000 0.239 82 R C 1.953 178.260 176.300 0.012 0.000 1.135 82 R CA 1.935 58.059 56.100 0.040 0.000 0.967 82 R CB -0.594 29.871 30.300 0.274 0.000 0.861 82 R HN 0.451 nan 8.270 nan 0.000 0.442 83 A N -1.155 121.690 122.820 0.041 0.000 2.206 83 A HA 0.251 4.571 4.320 0.000 0.000 0.211 83 A C 1.466 179.038 177.584 -0.020 0.000 1.158 83 A CA 0.777 52.832 52.037 0.029 0.000 0.761 83 A CB -0.306 18.724 19.000 0.050 0.000 0.801 83 A HN 0.658 nan 8.150 nan 0.000 0.473 84 G N -1.792 106.971 108.800 -0.061 0.000 2.184 84 G HA2 -0.148 3.812 3.960 0.000 0.000 0.206 84 G HA3 -0.148 3.812 3.960 0.000 0.000 0.206 84 G C 0.061 174.911 174.900 -0.084 0.000 0.995 84 G CA -0.025 45.022 45.100 -0.088 0.000 0.651 84 G HN 0.342 nan 8.290 nan 0.000 0.511 85 L N 0.270 121.461 121.223 -0.054 0.000 2.436 85 L HA 0.444 4.784 4.340 0.000 0.000 0.265 85 L C 1.313 178.160 176.870 -0.037 0.000 1.168 85 L CA -0.524 54.294 54.840 -0.036 0.000 0.815 85 L CB 0.765 42.829 42.059 0.010 0.000 1.109 85 L HN -0.121 nan 8.230 nan 0.000 0.462 86 K N 1.212 121.598 120.400 -0.022 0.000 2.358 86 K HA 0.413 4.734 4.320 0.000 0.000 0.200 86 K C -0.146 176.486 176.600 0.053 0.000 1.030 86 K CA 0.113 56.395 56.287 -0.009 0.000 1.097 86 K CB 1.036 33.519 32.500 -0.030 0.000 0.862 86 K HN 0.629 nan 8.250 nan 0.000 0.534 87 A N 0.655 123.536 122.820 0.103 0.000 2.587 87 A HA 0.764 5.084 4.320 0.000 0.000 0.293 87 A C -1.264 176.435 177.584 0.191 0.000 1.087 87 A CA -0.698 51.444 52.037 0.174 0.000 0.692 87 A CB 1.233 20.422 19.000 0.314 0.000 1.291 87 A HN 0.074 nan 8.150 nan 0.000 0.407 88 I N 0.826 121.514 120.570 0.197 0.000 2.509 88 I HA 0.347 4.517 4.170 0.000 0.000 0.293 88 I C -1.249 175.016 176.117 0.246 0.000 1.020 88 I CA -0.606 60.808 61.300 0.190 0.000 1.088 88 I CB 1.905 39.977 38.000 0.120 0.000 1.267 88 I HN 0.712 nan 8.210 nan 0.000 0.430 89 Y N 6.935 127.328 120.300 0.155 0.000 2.328 89 Y HA 0.524 5.074 4.550 0.000 0.000 0.337 89 Y C -1.103 174.854 175.900 0.094 0.000 1.008 89 Y CA -0.787 57.390 58.100 0.128 0.000 1.129 89 Y CB 1.256 39.785 38.460 0.114 0.000 1.185 89 Y HN 0.439 nan 8.280 nan 0.000 0.476 90 L N 6.748 127.553 121.223 -0.697 0.000 2.283 90 L HA 0.352 4.693 4.340 0.000 0.000 0.281 90 L C -0.063 176.367 176.870 -0.733 0.000 1.033 90 L CA -0.395 54.150 54.840 -0.492 0.000 0.848 90 L CB 0.527 42.419 42.059 -0.278 0.000 1.226 90 L HN 0.719 nan 8.230 nan 0.000 0.429 91 S N 2.507 117.929 115.700 -0.462 0.000 2.531 91 S HA 0.204 4.674 4.470 0.000 0.000 0.279 91 S C 1.340 175.984 174.600 0.072 0.000 1.305 91 S CA 0.103 58.262 58.200 -0.069 0.000 1.058 91 S CB 1.486 64.888 63.200 0.335 0.000 0.899 91 S HN 0.801 nan 8.310 nan 0.000 0.493 92 G N 3.834 112.742 108.800 0.180 0.000 2.421 92 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 92 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 92 G C 1.034 176.108 174.900 0.290 0.000 1.143 92 G CA 0.240 45.473 45.100 0.222 0.000 0.784 92 G HN 0.883 nan 8.290 nan 0.000 0.541 93 W N 1.278 122.683 121.300 0.174 0.000 2.355 93 W HA -0.118 4.542 4.660 0.000 0.000 0.309 93 W C 2.860 179.406 176.519 0.045 0.000 1.206 93 W CA 1.646 59.066 57.345 0.126 0.000 1.284 93 W CB 0.110 29.639 29.460 0.114 0.000 1.145 93 W HN 0.243 nan 8.180 nan 0.000 0.502 94 Q N -0.512 119.613 119.800 0.543 0.000 2.170 94 Q HA -0.203 4.137 4.340 0.000 0.000 0.203 94 Q C 2.088 178.160 176.000 0.120 0.000 0.976 94 Q CA 1.787 57.829 55.803 0.399 0.000 0.858 94 Q CB -0.570 28.371 28.738 0.339 0.000 0.907 94 Q HN 0.240 nan 8.270 nan 0.000 0.433 95 V N 0.956 120.863 119.914 -0.011 0.000 2.307 95 V HA -0.263 3.857 4.120 0.000 0.000 0.245 95 V C 2.287 178.213 176.094 -0.280 0.000 1.045 95 V CA 1.798 63.972 62.300 -0.209 0.000 1.024 95 V CB -0.868 30.718 31.823 -0.394 0.000 0.651 95 V HN 0.391 nan 8.190 nan 0.000 0.449 96 A N 0.372 123.040 122.820 -0.252 0.000 1.883 96 A HA -0.136 4.184 4.320 0.000 0.000 0.217 96 A C 2.361 179.905 177.584 -0.067 0.000 1.186 96 A CA 2.108 54.137 52.037 -0.015 0.000 0.624 96 A CB -1.166 17.905 19.000 0.117 0.000 0.822 96 A HN 0.548 nan 8.150 nan 0.000 0.444 97 G N -2.121 106.554 108.800 -0.208 0.000 2.464 97 G HA2 0.087 4.047 3.960 0.000 0.000 0.217 97 G HA3 0.087 4.047 3.960 0.000 0.000 0.217 97 G C 0.779 175.677 174.900 -0.003 0.000 1.138 97 G CA 1.392 46.384 45.100 -0.181 0.000 0.793 97 G HN 0.493 nan 8.290 nan 0.000 0.539 98 D N -2.011 118.403 120.400 0.024 0.000 2.619 98 D HA 0.302 4.942 4.640 0.000 0.000 0.300 98 D C 0.573 176.876 176.300 0.005 0.000 1.502 98 D CA 0.391 54.418 54.000 0.046 0.000 0.865 98 D CB 0.270 41.156 40.800 0.143 0.000 1.343 98 D HN 0.152 nan 8.370 nan 0.000 0.447 99 A N 1.270 124.066 122.820 -0.040 0.000 3.368 99 A HA 0.271 4.592 4.320 0.000 0.000 0.211 99 A C -0.456 177.059 177.584 -0.116 0.000 1.004 99 A CA -0.747 51.254 52.037 -0.060 0.000 1.059 99 A CB -0.312 18.667 19.000 -0.034 0.000 1.298 99 A HN 0.202 nan 8.150 nan 0.000 0.613 100 N N -0.292 118.340 118.700 -0.112 0.000 2.381 100 N HA 0.481 5.221 4.740 0.000 0.000 0.294 100 N C 0.232 175.724 175.510 -0.030 0.000 1.216 100 N CA -0.784 52.199 53.050 -0.112 0.000 0.803 100 N CB 1.359 39.771 38.487 -0.125 0.000 1.372 100 N HN 0.049 nan 8.380 nan 0.000 0.500 101 L N 0.556 121.785 121.223 0.009 0.000 2.551 101 L HA -0.084 4.257 4.340 0.000 0.000 0.228 101 L C 2.287 179.178 176.870 0.035 0.000 1.153 101 L CA 0.637 55.486 54.840 0.014 0.000 0.851 101 L CB -0.372 41.697 42.059 0.015 0.000 0.959 101 L HN 0.697 nan 8.230 nan 0.000 0.451 102 S N -0.876 114.880 115.700 0.092 0.000 2.470 102 S HA 0.069 4.539 4.470 0.000 0.000 0.225 102 S C 1.747 176.293 174.600 -0.089 0.000 1.006 102 S CA 0.549 58.813 58.200 0.106 0.000 0.934 102 S CB 0.217 63.616 63.200 0.332 0.000 0.778 102 S HN 0.502 nan 8.310 nan 0.000 0.517 103 G N 0.712 109.431 108.800 -0.135 0.000 2.176 103 G HA2 -0.212 3.748 3.960 0.000 0.000 0.253 103 G HA3 -0.212 3.748 3.960 0.000 0.000 0.253 103 G C 0.031 174.704 174.900 -0.377 0.000 0.979 103 G CA 0.355 45.305 45.100 -0.249 0.000 0.641 103 G HN 0.653 nan 8.290 nan 0.000 0.530 104 H N 0.410 119.327 119.070 -0.255 0.000 2.496 104 H HA 0.534 5.090 4.556 0.000 0.000 0.342 104 H C 0.032 175.020 175.328 -0.566 0.000 1.170 104 H CA 0.423 56.195 56.048 -0.461 0.000 1.274 104 H CB 1.176 30.509 29.762 -0.716 0.000 1.538 104 H HN 0.093 nan 8.280 nan 0.000 0.542 105 T N 3.224 117.610 114.554 -0.280 0.000 2.780 105 T HA 0.302 4.652 4.350 0.000 0.000 0.294 105 T C -0.620 173.923 174.700 -0.262 0.000 0.949 105 T CA -0.162 61.814 62.100 -0.207 0.000 1.074 105 T CB -0.209 68.621 68.868 -0.064 0.000 0.910 105 T HN 0.250 nan 8.240 nan 0.000 0.501 106 Y N 3.211 123.488 120.300 -0.038 0.000 2.545 106 Y HA 0.509 5.059 4.550 0.000 0.000 0.348 106 Y C -2.082 173.690 175.900 -0.214 0.000 1.002 106 Y CA -2.574 55.486 58.100 -0.067 0.000 1.039 106 Y CB 1.497 39.968 38.460 0.018 0.000 1.271 106 Y HN 0.415 nan 8.280 nan 0.000 0.467 107 P HA 0.100 nan 4.420 nan 0.000 0.282 107 P C -0.798 176.375 177.300 -0.211 0.000 1.287 107 P CA -0.350 62.629 63.100 -0.203 0.000 0.792 107 P CB 1.107 32.765 31.700 -0.069 0.000 1.163 108 D N 0.157 120.401 120.400 -0.260 0.000 2.483 108 D HA 0.075 4.715 4.640 0.000 0.000 0.220 108 D C -0.115 176.150 176.300 -0.058 0.000 1.173 108 D CA 0.371 54.294 54.000 -0.128 0.000 0.964 108 D CB -0.515 40.283 40.800 -0.004 0.000 1.046 108 D HN 0.181 nan 8.370 nan 0.000 0.517 109 Q N 1.331 121.070 119.800 -0.102 0.000 2.147 109 Q HA 0.113 4.453 4.340 0.000 0.000 0.287 109 Q C -0.439 175.425 176.000 -0.227 0.000 0.863 109 Q CA -0.294 55.426 55.803 -0.139 0.000 1.073 109 Q CB 0.458 29.124 28.738 -0.119 0.000 1.298 109 Q HN 0.316 nan 8.270 nan 0.000 0.411 110 S N 0.526 116.040 115.700 -0.309 0.000 3.550 110 S HA -0.185 4.285 4.470 0.000 0.000 0.372 110 S C 0.699 175.103 174.600 -0.328 0.000 0.966 110 S CA 0.475 58.369 58.200 -0.511 0.000 1.229 110 S CB -1.098 61.695 63.200 -0.678 0.000 0.917 110 S HN 0.535 nan 8.310 nan 0.000 0.496 111 L N -0.762 120.244 121.223 -0.361 0.000 2.463 111 L HA 0.183 4.524 4.340 0.000 0.000 0.219 111 L C 1.149 177.794 176.870 -0.375 0.000 1.088 111 L CA 0.200 54.764 54.840 -0.460 0.000 0.849 111 L CB -0.044 41.497 42.059 -0.862 0.000 1.012 111 L HN 0.685 nan 8.230 nan 0.000 0.468 112 Y N -0.859 119.428 120.300 -0.023 0.000 2.298 112 Y HA 0.520 5.070 4.550 0.000 0.000 0.329 112 Y C -2.399 173.523 175.900 0.036 0.000 1.293 112 Y CA -3.959 54.224 58.100 0.137 0.000 1.388 112 Y CB -1.348 37.256 38.460 0.240 0.000 1.309 112 Y HN -0.211 nan 8.280 nan 0.000 0.544 113 P HA 0.084 nan 4.420 nan 0.000 0.265 113 P C 0.076 177.256 177.300 -0.199 0.000 1.193 113 P CA 0.645 63.743 63.100 -0.003 0.000 0.765 113 P CB 1.044 32.773 31.700 0.048 0.000 0.823 114 A N 3.894 126.380 122.820 -0.556 0.000 2.076 114 A HA -0.189 4.131 4.320 0.000 0.000 0.220 114 A C 1.444 178.770 177.584 -0.430 0.000 1.160 114 A CA 1.551 52.983 52.037 -1.010 0.000 0.653 114 A CB -0.962 17.550 19.000 -0.813 0.000 0.801 114 A HN 0.686 nan 8.150 nan 0.000 0.455 115 N N -0.569 118.017 118.700 -0.191 0.000 2.314 115 N HA 0.056 4.796 4.740 0.000 0.000 0.200 115 N C 0.894 176.375 175.510 -0.048 0.000 1.135 115 N CA 0.847 53.844 53.050 -0.088 0.000 0.835 115 N CB -0.405 38.051 38.487 -0.052 0.000 0.989 115 N HN 0.214 nan 8.380 nan 0.000 0.478 116 S N 0.274 115.962 115.700 -0.021 0.000 2.355 116 S HA -0.044 4.426 4.470 0.000 0.000 0.222 116 S C 1.953 176.511 174.600 -0.071 0.000 1.031 116 S CA 0.843 59.021 58.200 -0.037 0.000 0.993 116 S CB -0.213 62.941 63.200 -0.076 0.000 0.859 116 S HN 0.186 nan 8.310 nan 0.000 0.453 117 V N 2.769 122.663 119.914 -0.033 0.000 2.343 117 V HA -0.083 4.037 4.120 0.000 0.000 0.247 117 V C -0.788 175.275 176.094 -0.051 0.000 1.051 117 V CA 1.660 63.927 62.300 -0.055 0.000 1.036 117 V CB -1.624 30.192 31.823 -0.012 0.000 0.654 117 V HN 0.306 nan 8.190 nan 0.000 0.451 118 P HA -0.170 nan 4.420 nan 0.000 0.216 118 P C 1.829 179.112 177.300 -0.029 0.000 1.153 118 P CA 1.265 64.347 63.100 -0.031 0.000 0.858 118 P CB -0.072 31.614 31.700 -0.022 0.000 0.789 119 Q N -0.699 119.082 119.800 -0.031 0.000 2.124 119 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 119 Q C 2.138 178.121 176.000 -0.028 0.000 0.977 119 Q CA 1.237 57.024 55.803 -0.026 0.000 0.850 119 Q CB -1.157 27.565 28.738 -0.028 0.000 0.901 119 Q HN 0.176 nan 8.270 nan 0.000 0.429 120 V N 0.162 120.050 119.914 -0.042 0.000 2.548 120 V HA -0.159 3.961 4.120 0.000 0.000 0.249 120 V C 2.435 178.511 176.094 -0.030 0.000 1.055 120 V CA 0.918 63.194 62.300 -0.039 0.000 1.065 120 V CB -0.425 31.363 31.823 -0.059 0.000 0.681 120 V HN 0.076 nan 8.190 nan 0.000 0.462 121 V N 0.344 120.236 119.914 -0.036 0.000 2.295 121 V HA -0.267 3.853 4.120 0.000 0.000 0.246 121 V C 2.637 178.726 176.094 -0.008 0.000 1.049 121 V CA 2.386 64.670 62.300 -0.026 0.000 1.024 121 V CB -0.725 31.079 31.823 -0.032 0.000 0.648 121 V HN 0.500 nan 8.190 nan 0.000 0.447 122 R N 0.730 121.225 120.500 -0.007 0.000 2.081 122 R HA -0.174 4.166 4.340 0.000 0.000 0.235 122 R C 2.282 178.585 176.300 0.006 0.000 1.131 122 R CA 1.811 57.913 56.100 0.004 0.000 0.960 122 R CB -0.577 29.726 30.300 0.005 0.000 0.856 122 R HN 0.432 nan 8.270 nan 0.000 0.436 123 R N 0.635 121.134 120.500 -0.000 0.000 2.073 123 R HA -0.007 4.333 4.340 0.000 0.000 0.234 123 R C 2.069 178.374 176.300 0.008 0.000 1.134 123 R CA 2.098 58.199 56.100 0.002 0.000 0.952 123 R CB -0.848 29.450 30.300 -0.003 0.000 0.850 123 R HN 0.409 nan 8.270 nan 0.000 0.433 124 I N 0.869 121.446 120.570 0.011 0.000 2.163 124 I HA -0.314 3.856 4.170 0.000 0.000 0.243 124 I C 1.832 177.968 176.117 0.032 0.000 1.085 124 I CA 1.477 62.792 61.300 0.025 0.000 1.347 124 I CB -0.486 37.531 38.000 0.027 0.000 1.044 124 I HN 0.282 nan 8.210 nan 0.000 0.408 125 N N 1.077 119.794 118.700 0.028 0.000 2.104 125 N HA -0.174 4.566 4.740 0.000 0.000 0.190 125 N C 1.561 177.082 175.510 0.019 0.000 1.024 125 N CA 1.300 54.370 53.050 0.033 0.000 0.853 125 N CB -0.576 37.930 38.487 0.032 0.000 1.008 125 N HN 0.356 nan 8.380 nan 0.000 0.424 126 N N 1.085 119.791 118.700 0.010 0.000 2.149 126 N HA -0.095 4.645 4.740 0.000 0.000 0.188 126 N C 1.611 177.107 175.510 -0.023 0.000 1.019 126 N CA 1.173 54.221 53.050 -0.003 0.000 0.857 126 N CB -0.407 38.082 38.487 0.004 0.000 0.997 126 N HN 0.251 nan 8.380 nan 0.000 0.426 127 A N 1.024 123.837 122.820 -0.013 0.000 1.930 127 A HA 0.001 4.321 4.320 0.000 0.000 0.217 127 A C 2.384 179.936 177.584 -0.054 0.000 1.175 127 A CA 0.770 52.789 52.037 -0.029 0.000 0.627 127 A CB -0.599 18.402 19.000 0.002 0.000 0.815 127 A HN 0.193 nan 8.150 nan 0.000 0.443 128 L N -0.953 120.270 121.223 0.000 0.000 2.093 128 L HA -0.216 4.124 4.340 0.000 0.000 0.208 128 L C 2.832 179.671 176.870 -0.052 0.000 1.085 128 L CA 1.347 56.212 54.840 0.041 0.000 0.755 128 L CB -0.581 41.561 42.059 0.137 0.000 0.904 128 L HN 0.466 nan 8.230 nan 0.000 0.435 129 Q N -0.441 119.327 119.800 -0.055 0.000 2.124 129 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 129 Q C 2.267 178.125 176.000 -0.235 0.000 0.977 129 Q CA 1.360 57.100 55.803 -0.104 0.000 0.850 129 Q CB -0.087 28.610 28.738 -0.069 0.000 0.901 129 Q HN 0.233 nan 8.270 nan 0.000 0.429 130 R N 0.776 121.129 120.500 -0.246 0.000 2.075 130 R HA -0.060 4.281 4.340 0.000 0.000 0.232 130 R C 1.984 178.015 176.300 -0.449 0.000 1.126 130 R CA 1.483 57.376 56.100 -0.345 0.000 0.963 130 R CB -0.624 29.548 30.300 -0.214 0.000 0.858 130 R HN 0.234 nan 8.270 nan 0.000 0.435 131 A N 0.384 122.897 122.820 -0.512 0.000 1.908 131 A HA -0.226 4.094 4.320 0.000 0.000 0.218 131 A C 1.965 178.877 177.584 -1.119 0.000 1.181 131 A CA 2.061 53.556 52.037 -0.904 0.000 0.627 131 A CB -0.974 17.250 19.000 -1.294 0.000 0.818 131 A HN 0.540 nan 8.150 nan 0.000 0.445 132 D N -0.870 119.013 120.400 -0.862 0.000 2.104 132 D HA -0.194 4.446 4.640 0.000 0.000 0.194 132 D C 2.116 178.231 176.300 -0.309 0.000 0.994 132 D CA 1.872 55.575 54.000 -0.495 0.000 0.830 132 D CB -0.201 40.533 40.800 -0.109 0.000 0.959 132 D HN 0.604 nan 8.370 nan 0.000 0.452 133 Q N -0.340 119.242 119.800 -0.364 0.000 2.050 133 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 133 Q C 2.508 178.353 176.000 -0.258 0.000 0.980 133 Q CA 1.343 56.928 55.803 -0.363 0.000 0.840 133 Q CB -0.102 28.121 28.738 -0.860 0.000 0.898 133 Q HN 0.430 nan 8.270 nan 0.000 0.424 134 I N 0.590 120.962 120.570 -0.330 0.000 2.179 134 I HA -0.303 3.868 4.170 0.000 0.000 0.242 134 I C 2.429 178.478 176.117 -0.113 0.000 1.088 134 I CA 0.987 62.182 61.300 -0.176 0.000 1.357 134 I CB -0.484 37.385 38.000 -0.219 0.000 1.051 134 I HN 0.194 nan 8.210 nan 0.000 0.409 135 A N 0.691 123.407 122.820 -0.173 0.000 1.908 135 A HA -0.293 4.027 4.320 0.000 0.000 0.218 135 A C 2.406 180.010 177.584 0.034 0.000 1.181 135 A CA 2.130 54.160 52.037 -0.013 0.000 0.627 135 A CB -0.596 18.482 19.000 0.131 0.000 0.818 135 A HN 0.380 nan 8.150 nan 0.000 0.445 136 K N 0.101 120.509 120.400 0.012 0.000 2.002 136 K HA -0.135 4.185 4.320 0.000 0.000 0.209 136 K C 1.952 178.575 176.600 0.037 0.000 1.048 136 K CA 1.786 58.096 56.287 0.037 0.000 0.930 136 K CB -0.426 32.093 32.500 0.033 0.000 0.714 136 K HN 0.675 nan 8.250 nan 0.000 0.438 137 I N -1.453 119.142 120.570 0.042 0.000 2.614 137 I HA -0.083 4.087 4.170 0.000 0.000 0.258 137 I C 1.106 177.241 176.117 0.029 0.000 1.189 137 I CA 1.177 62.502 61.300 0.041 0.000 1.462 137 I CB -0.070 37.968 38.000 0.063 0.000 1.092 137 I HN 0.026 nan 8.210 nan 0.000 0.442 138 E N 1.769 121.985 120.200 0.028 0.000 2.478 138 E HA 0.105 4.455 4.350 0.000 0.000 0.194 138 E C 1.654 178.275 176.600 0.035 0.000 1.045 138 E CA 0.730 57.146 56.400 0.027 0.000 0.868 138 E CB 0.188 29.903 29.700 0.025 0.000 0.885 138 E HN 0.708 nan 8.360 nan 0.000 0.505 139 G N 2.892 111.716 108.800 0.040 0.000 2.198 139 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 139 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 139 G C -0.153 174.781 174.900 0.057 0.000 1.025 139 G CA 0.544 45.670 45.100 0.044 0.000 0.769 139 G HN 0.256 nan 8.290 nan 0.000 0.507 140 D N 0.581 121.027 120.400 0.077 0.000 2.339 140 D HA 0.485 5.125 4.640 0.000 0.000 0.241 140 D C 1.557 177.934 176.300 0.128 0.000 1.183 140 D CA 0.394 54.456 54.000 0.104 0.000 0.859 140 D CB 0.590 41.470 40.800 0.133 0.000 1.067 140 D HN 0.283 nan 8.370 nan 0.000 0.484 141 T N -0.446 114.161 114.554 0.089 0.000 3.174 141 T HA 0.043 4.393 4.350 0.000 0.000 0.269 141 T C 1.549 176.273 174.700 0.039 0.000 1.017 141 T CA 0.207 62.350 62.100 0.072 0.000 0.899 141 T CB -0.252 68.643 68.868 0.045 0.000 1.077 141 T HN 0.210 nan 8.240 nan 0.000 0.552 142 S N 0.872 116.602 115.700 0.050 0.000 2.419 142 S HA 0.029 4.500 4.470 0.000 0.000 0.233 142 S C 0.699 175.253 174.600 -0.077 0.000 1.016 142 S CA 0.093 58.296 58.200 0.005 0.000 0.974 142 S CB -0.541 62.679 63.200 0.034 0.000 0.786 142 S HN 0.396 nan 8.310 nan 0.000 0.492 143 V N 2.507 122.338 119.914 -0.138 0.000 2.384 143 V HA 0.335 4.455 4.120 0.000 0.000 0.287 143 V C 0.497 176.405 176.094 -0.310 0.000 1.020 143 V CA -0.683 61.375 62.300 -0.402 0.000 0.850 143 V CB 1.543 32.722 31.823 -1.073 0.000 0.987 143 V HN 0.257 nan 8.190 nan 0.000 0.436 144 E N 2.676 122.739 120.200 -0.227 0.000 2.072 144 E HA -0.063 4.287 4.350 0.000 0.000 0.190 144 E C 0.921 177.449 176.600 -0.120 0.000 0.982 144 E CA 0.935 57.259 56.400 -0.126 0.000 0.803 144 E CB 0.145 29.792 29.700 -0.090 0.000 0.755 144 E HN 0.675 nan 8.360 nan 0.000 0.453 145 N N -0.683 117.904 118.700 -0.189 0.000 2.576 145 N HA 0.059 4.799 4.740 0.000 0.000 0.269 145 N C -0.716 174.703 175.510 -0.152 0.000 1.058 145 N CA -0.371 52.619 53.050 -0.100 0.000 0.860 145 N CB 0.388 38.848 38.487 -0.045 0.000 1.249 145 N HN 0.058 nan 8.380 nan 0.000 0.525 146 W N 2.592 123.897 121.300 0.009 0.000 2.436 146 W HA 0.149 4.809 4.660 0.000 0.000 0.284 146 W C 0.983 177.509 176.519 0.012 0.000 1.225 146 W CA 0.132 57.481 57.345 0.007 0.000 1.271 146 W CB 0.341 29.798 29.460 -0.005 0.000 1.114 146 W HN 0.414 nan 8.180 nan 0.000 0.559 147 L N 1.846 123.202 121.223 0.222 0.000 2.437 147 L HA 0.263 4.603 4.340 0.000 0.000 0.243 147 L C 0.769 177.697 176.870 0.098 0.000 1.346 147 L CA -0.866 54.062 54.840 0.146 0.000 1.233 147 L CB -1.139 40.989 42.059 0.116 0.000 1.436 147 L HN -0.167 nan 8.230 nan 0.000 0.416 148 A N 3.489 126.366 122.820 0.095 0.000 2.462 148 A HA 0.397 4.717 4.320 0.000 0.000 0.243 148 A C -2.037 175.593 177.584 0.078 0.000 1.076 148 A CA -1.009 51.071 52.037 0.071 0.000 0.773 148 A CB -0.286 18.755 19.000 0.068 0.000 1.010 148 A HN 0.269 nan 8.150 nan 0.000 0.493 149 P HA 0.212 nan 4.420 nan 0.000 0.268 149 P C -0.803 176.536 177.300 0.065 0.000 1.205 149 P CA 0.421 63.560 63.100 0.065 0.000 0.771 149 P CB 0.507 32.245 31.700 0.063 0.000 0.858 150 I N 2.431 123.025 120.570 0.041 0.000 2.354 150 I HA 0.252 4.422 4.170 0.000 0.000 0.292 150 I C 0.069 176.175 176.117 -0.019 0.000 0.989 150 I CA -1.045 60.270 61.300 0.025 0.000 1.188 150 I CB 1.934 39.939 38.000 0.009 0.000 1.342 150 I HN -0.001 nan 8.210 nan 0.000 0.457 151 V N 6.041 125.939 119.914 -0.027 0.000 2.347 151 V HA 0.646 4.766 4.120 0.000 0.000 0.280 151 V C 0.282 176.299 176.094 -0.128 0.000 1.021 151 V CA -0.364 61.883 62.300 -0.088 0.000 0.847 151 V CB 1.327 33.020 31.823 -0.216 0.000 0.990 151 V HN 0.841 nan 8.190 nan 0.000 0.444 152 A N 3.482 126.194 122.820 -0.180 0.000 2.340 152 A HA 0.653 4.974 4.320 0.000 0.000 0.331 152 A C -0.462 176.817 177.584 -0.509 0.000 1.140 152 A CA -0.602 51.248 52.037 -0.311 0.000 0.801 152 A CB 1.139 20.006 19.000 -0.222 0.000 1.234 152 A HN 0.716 nan 8.150 nan 0.000 0.469 153 D N 1.657 121.694 120.400 -0.604 0.000 2.339 153 D HA 0.346 4.986 4.640 0.000 0.000 0.256 153 D C 1.011 176.944 176.300 -0.612 0.000 1.214 153 D CA 0.643 54.107 54.000 -0.893 0.000 0.877 153 D CB 1.062 41.711 40.800 -0.251 0.000 1.111 153 D HN 0.520 nan 8.370 nan 0.000 0.478 154 G N 3.635 111.896 108.800 -0.897 0.000 3.337 154 G HA2 0.025 3.985 3.960 0.000 0.000 0.246 154 G HA3 0.025 3.985 3.960 0.000 0.000 0.246 154 G C 0.689 175.336 174.900 -0.423 0.000 1.131 154 G CA -0.193 44.375 45.100 -0.887 0.000 0.773 154 G HN 0.552 nan 8.290 nan 0.000 0.544 155 E N -0.079 119.978 120.200 -0.237 0.000 3.401 155 E HA -0.352 3.998 4.350 0.000 0.000 0.352 155 E C 1.382 177.933 176.600 -0.082 0.000 1.523 155 E CA 1.489 57.790 56.400 -0.164 0.000 1.794 155 E CB -1.526 27.912 29.700 -0.436 0.000 1.792 155 E HN 0.574 nan 8.360 nan 0.000 0.471 156 A N 0.708 123.451 122.820 -0.128 0.000 2.574 156 A HA 0.517 4.837 4.320 0.000 0.000 0.283 156 A C 1.267 178.941 177.584 0.150 0.000 1.270 156 A CA 1.388 53.461 52.037 0.059 0.000 0.945 156 A CB 0.188 19.166 19.000 -0.037 0.000 1.127 156 A HN 1.285 nan 8.150 nan 0.000 0.522 157 G N -1.406 107.518 108.800 0.206 0.000 2.159 157 G HA2 -0.254 3.706 3.960 0.000 0.000 0.256 157 G HA3 -0.254 3.706 3.960 0.000 0.000 0.256 157 G C 0.386 175.503 174.900 0.362 0.000 0.977 157 G CA -0.104 45.252 45.100 0.427 0.000 0.652 157 G HN 1.022 nan 8.290 nan 0.000 0.531 158 F N -1.470 118.510 119.950 0.049 0.000 3.074 158 F HA 0.038 4.566 4.527 0.000 0.000 0.287 158 F C 1.649 177.454 175.800 0.010 0.000 0.932 158 F CA 2.124 60.119 58.000 -0.009 0.000 0.995 158 F CB -1.365 37.618 39.000 -0.029 0.000 0.966 158 F HN 1.745 nan 8.300 nan 0.000 0.721 159 G N -1.320 107.540 108.800 0.100 0.000 2.295 159 G HA2 0.470 4.430 3.960 0.000 0.000 0.155 159 G HA3 0.470 4.430 3.960 0.000 0.000 0.155 159 G C 0.166 175.102 174.900 0.059 0.000 1.307 159 G CA -0.069 45.078 45.100 0.079 0.000 1.140 159 G HN 0.834 nan 8.290 nan 0.000 0.470 160 G N -1.081 107.751 108.800 0.054 0.000 2.736 160 G HA2 0.681 4.641 3.960 0.000 0.000 0.229 160 G HA3 0.681 4.641 3.960 0.000 0.000 0.229 160 G C 1.489 176.406 174.900 0.028 0.000 1.380 160 G CA 1.179 46.298 45.100 0.032 0.000 1.040 160 G HN 1.740 nan 8.290 nan 0.000 0.568 161 A N -0.973 121.847 122.820 -0.000 0.000 1.940 161 A HA 0.001 4.321 4.320 0.000 0.000 0.219 161 A C 2.358 179.954 177.584 0.019 0.000 1.176 161 A CA 1.388 53.415 52.037 -0.017 0.000 0.631 161 A CB -0.519 18.456 19.000 -0.042 0.000 0.814 161 A HN 0.417 nan 8.150 nan 0.000 0.446 162 L N -0.521 120.715 121.223 0.021 0.000 2.156 162 L HA -0.123 4.217 4.340 0.000 0.000 0.208 162 L C 2.170 179.106 176.870 0.109 0.000 1.095 162 L CA 0.875 55.739 54.840 0.040 0.000 0.770 162 L CB -0.642 41.413 42.059 -0.007 0.000 0.914 162 L HN 0.421 nan 8.230 nan 0.000 0.439 163 N N 0.318 119.079 118.700 0.101 0.000 2.188 163 N HA -0.127 4.613 4.740 0.000 0.000 0.184 163 N C 1.936 177.558 175.510 0.188 0.000 1.018 163 N CA 1.774 54.910 53.050 0.145 0.000 0.858 163 N CB -0.134 38.449 38.487 0.160 0.000 0.989 163 N HN 0.327 nan 8.380 nan 0.000 0.426 164 V N -0.648 119.352 119.914 0.142 0.000 2.358 164 V HA -0.212 3.908 4.120 0.000 0.000 0.246 164 V C 2.178 178.270 176.094 -0.003 0.000 1.047 164 V CA 1.240 63.593 62.300 0.089 0.000 1.035 164 V CB -1.341 30.395 31.823 -0.145 0.000 0.658 164 V HN 0.120 nan 8.190 nan 0.000 0.452 165 Y N 1.841 122.087 120.300 -0.089 0.000 2.097 165 Y HA -0.178 4.372 4.550 0.000 0.000 0.282 165 Y C 2.741 178.632 175.900 -0.015 0.000 1.152 165 Y CA 2.451 60.497 58.100 -0.090 0.000 1.136 165 Y CB -0.201 38.207 38.460 -0.087 0.000 0.975 165 Y HN 0.214 nan 8.280 nan 0.000 0.498 166 E N 0.014 120.345 120.200 0.217 0.000 2.077 166 E HA -0.201 4.149 4.350 0.000 0.000 0.193 166 E C 2.194 178.837 176.600 0.072 0.000 0.989 166 E CA 1.207 57.692 56.400 0.143 0.000 0.800 166 E CB -0.732 29.056 29.700 0.147 0.000 0.746 166 E HN 0.484 nan 8.360 nan 0.000 0.452 167 L N 1.411 122.719 121.223 0.141 0.000 2.017 167 L HA -0.220 4.120 4.340 0.000 0.000 0.208 167 L C 2.477 179.461 176.870 0.191 0.000 1.073 167 L CA 1.985 56.940 54.840 0.192 0.000 0.745 167 L CB -0.797 41.484 42.059 0.370 0.000 0.894 167 L HN 0.023 nan 8.230 nan 0.000 0.432 168 Q N 0.103 120.034 119.800 0.219 0.000 2.061 168 Q HA -0.278 4.062 4.340 0.000 0.000 0.204 168 Q C 2.378 178.343 176.000 -0.059 0.000 0.984 168 Q CA 2.423 58.311 55.803 0.142 0.000 0.846 168 Q CB -0.363 28.345 28.738 -0.049 0.000 0.902 168 Q HN 0.570 nan 8.270 nan 0.000 0.421 169 K N -0.798 119.487 120.400 -0.193 0.000 2.063 169 K HA -0.156 4.164 4.320 0.000 0.000 0.208 169 K C 1.892 178.419 176.600 -0.121 0.000 1.048 169 K CA 1.360 57.524 56.287 -0.205 0.000 0.928 169 K CB -0.362 32.012 32.500 -0.210 0.000 0.713 169 K HN 0.282 nan 8.250 nan 0.000 0.442 170 A N 1.266 124.054 122.820 -0.053 0.000 1.930 170 A HA -0.089 4.231 4.320 0.000 0.000 0.217 170 A C 2.121 179.679 177.584 -0.043 0.000 1.175 170 A CA 1.152 53.168 52.037 -0.034 0.000 0.627 170 A CB -0.530 18.466 19.000 -0.006 0.000 0.815 170 A HN 0.325 nan 8.150 nan 0.000 0.443 171 L N -0.631 120.578 121.223 -0.023 0.000 2.046 171 L HA -0.190 4.150 4.340 0.000 0.000 0.208 171 L C 2.491 179.327 176.870 -0.056 0.000 1.077 171 L CA 1.327 56.153 54.840 -0.023 0.000 0.747 171 L CB -0.489 41.578 42.059 0.013 0.000 0.896 171 L HN 0.380 nan 8.230 nan 0.000 0.432 172 I N -0.252 120.258 120.570 -0.101 0.000 2.179 172 I HA -0.288 3.882 4.170 0.000 0.000 0.242 172 I C 2.795 178.738 176.117 -0.289 0.000 1.088 172 I CA 1.163 62.354 61.300 -0.183 0.000 1.357 172 I CB -0.441 37.408 38.000 -0.252 0.000 1.051 172 I HN 0.204 nan 8.210 nan 0.000 0.409 173 A N 0.674 123.301 122.820 -0.322 0.000 1.940 173 A HA -0.200 4.121 4.320 0.000 0.000 0.219 173 A C 2.418 179.990 177.584 -0.021 0.000 1.176 173 A CA 1.972 53.891 52.037 -0.197 0.000 0.631 173 A CB -0.750 18.215 19.000 -0.058 0.000 0.814 173 A HN 0.464 nan 8.150 nan 0.000 0.446 174 A N -2.191 120.609 122.820 -0.034 0.000 2.167 174 A HA 0.396 4.716 4.320 0.000 0.000 0.214 174 A C 1.745 179.335 177.584 0.009 0.000 1.151 174 A CA 1.367 53.403 52.037 -0.002 0.000 0.735 174 A CB -0.685 18.308 19.000 -0.013 0.000 0.802 174 A HN 1.931 nan 8.150 nan 0.000 0.467 175 G N -1.695 107.106 108.800 0.003 0.000 2.141 175 G HA2 -0.097 3.864 3.960 0.000 0.000 0.164 175 G HA3 -0.097 3.864 3.960 0.000 0.000 0.164 175 G C 0.184 175.095 174.900 0.018 0.000 1.009 175 G CA 0.016 45.131 45.100 0.025 0.000 0.677 175 G HN 0.880 nan 8.290 nan 0.000 0.508 176 V N 0.474 120.388 119.914 -0.000 0.000 2.963 176 V HA 0.538 4.659 4.120 0.000 0.000 0.306 176 V C 1.559 177.665 176.094 0.019 0.000 1.077 176 V CA 1.367 63.667 62.300 0.000 0.000 1.124 176 V CB 1.475 33.289 31.823 -0.014 0.000 0.987 176 V HN 1.133 nan 8.190 nan 0.000 0.487 177 A N 3.968 126.799 122.820 0.019 0.000 2.035 177 A HA 0.649 4.969 4.320 0.000 0.000 0.208 177 A C 0.856 178.462 177.584 0.036 0.000 1.206 177 A CA 0.792 52.850 52.037 0.035 0.000 0.773 177 A CB 0.002 19.022 19.000 0.034 0.000 0.878 177 A HN 1.268 nan 8.150 nan 0.000 0.469 178 G N -0.994 107.812 108.800 0.009 0.000 2.704 178 G HA2 0.524 4.484 3.960 0.000 0.000 0.293 178 G HA3 0.524 4.484 3.960 0.000 0.000 0.293 178 G C -0.977 173.935 174.900 0.020 0.000 1.421 178 G CA 0.290 45.406 45.100 0.026 0.000 0.870 178 G HN 0.882 nan 8.290 nan 0.000 0.492 179 S N -0.760 115.001 115.700 0.102 0.000 2.546 179 S HA 0.743 5.213 4.470 0.000 0.000 0.274 179 S C -0.972 173.649 174.600 0.035 0.000 1.121 179 S CA -0.961 57.233 58.200 -0.010 0.000 0.887 179 S CB 1.652 64.903 63.200 0.086 0.000 1.094 179 S HN 1.403 nan 8.310 nan 0.000 0.474 180 H N -1.033 117.869 119.070 -0.279 0.000 2.524 180 H HA 0.828 5.384 4.556 0.000 0.000 0.353 180 H C -1.962 173.041 175.328 -0.543 0.000 1.136 180 H CA -0.997 54.993 56.048 -0.097 0.000 1.193 180 H CB 0.791 30.724 29.762 0.285 0.000 1.558 180 H HN 0.711 nan 8.280 nan 0.000 0.515 181 W N 2.061 123.577 121.300 0.360 0.000 2.839 181 W HA 0.362 5.022 4.660 0.000 0.000 0.334 181 W C -0.674 176.026 176.519 0.301 0.000 1.064 181 W CA -0.819 56.680 57.345 0.256 0.000 1.236 181 W CB 1.691 31.227 29.460 0.126 0.000 1.405 181 W HN 0.870 nan 8.180 nan 0.000 0.478 182 E N 0.571 120.962 120.200 0.318 0.000 2.281 182 E HA 0.385 4.735 4.350 0.000 0.000 0.262 182 E C -0.374 176.049 176.600 -0.295 0.000 0.933 182 E CA -0.766 55.599 56.400 -0.057 0.000 0.809 182 E CB 1.869 31.486 29.700 -0.139 0.000 1.242 182 E HN 0.400 nan 8.360 nan 0.000 0.418 183 D N 0.669 120.708 120.400 -0.601 0.000 2.894 183 D HA 0.036 4.676 4.640 0.000 0.000 0.248 183 D C -0.125 176.044 176.300 -0.219 0.000 1.291 183 D CA -0.270 53.425 54.000 -0.508 0.000 0.840 183 D CB -0.112 40.365 40.800 -0.539 0.000 1.044 183 D HN 0.512 nan 8.370 nan 0.000 0.484 184 Q N -0.952 118.744 119.800 -0.174 0.000 2.445 184 Q HA 0.561 4.901 4.340 0.000 0.000 0.281 184 Q C -1.237 174.683 176.000 -0.133 0.000 1.101 184 Q CA -1.407 54.305 55.803 -0.152 0.000 0.833 184 Q CB 1.726 30.369 28.738 -0.159 0.000 1.416 184 Q HN 0.083 nan 8.270 nan 0.000 0.451 185 L N 1.547 122.680 121.223 -0.150 0.000 2.387 185 L HA 0.560 4.900 4.340 0.000 0.000 0.259 185 L C 0.370 177.153 176.870 -0.146 0.000 1.050 185 L CA -0.029 54.727 54.840 -0.140 0.000 0.922 185 L CB 0.550 42.522 42.059 -0.146 0.000 1.280 185 L HN 0.926 nan 8.230 nan 0.000 0.449 186 A N 2.004 124.736 122.820 -0.146 0.000 1.940 186 A HA -0.190 4.130 4.320 0.000 0.000 0.219 186 A C 2.090 179.605 177.584 -0.114 0.000 1.176 186 A CA 1.959 53.915 52.037 -0.135 0.000 0.631 186 A CB -0.645 18.259 19.000 -0.161 0.000 0.814 186 A HN 0.880 nan 8.150 nan 0.000 0.446 187 S N -0.939 114.693 115.700 -0.114 0.000 2.537 187 S HA -0.050 4.420 4.470 0.000 0.000 0.240 187 S C 0.969 175.549 174.600 -0.033 0.000 0.981 187 S CA 1.224 59.377 58.200 -0.079 0.000 0.948 187 S CB -0.046 63.110 63.200 -0.073 0.000 0.759 187 S HN 0.524 nan 8.310 nan 0.000 0.531 188 E N 0.801 120.978 120.200 -0.038 0.000 2.583 188 E HA 0.225 4.576 4.350 0.000 0.000 0.213 188 E C -0.060 176.540 176.600 0.000 0.000 0.989 188 E CA -0.128 56.288 56.400 0.026 0.000 0.991 188 E CB 0.263 29.985 29.700 0.037 0.000 1.040 188 E HN 0.619 nan 8.360 nan 0.000 0.481 189 K N 2.135 122.508 120.400 -0.045 0.000 2.504 189 K HA -0.076 4.244 4.320 0.000 0.000 0.278 189 K C -0.013 176.593 176.600 0.011 0.000 1.025 189 K CA 0.408 56.671 56.287 -0.040 0.000 1.093 189 K CB 0.442 32.916 32.500 -0.044 0.000 0.873 189 K HN -0.370 nan 8.250 nan 0.000 0.483 190 K N 3.500 123.917 120.400 0.027 0.000 2.205 190 K HA 0.175 4.495 4.320 0.000 0.000 0.279 190 K C -0.359 176.259 176.600 0.030 0.000 1.027 190 K CA -0.514 55.805 56.287 0.053 0.000 0.932 190 K CB 1.257 33.809 32.500 0.087 0.000 1.032 190 K HN 0.617 nan 8.250 nan 0.000 0.466 191 C N 1.552 120.871 119.300 0.032 0.000 2.604 191 C HA 0.504 4.964 4.460 0.000 0.000 0.396 191 C C 1.501 176.514 174.990 0.038 0.000 1.282 191 C CA 0.680 59.716 59.018 0.030 0.000 2.292 191 C CB -0.197 27.561 27.740 0.030 0.000 2.633 191 C HN 1.017 nan 8.230 nan 0.000 0.620 192 G N 1.258 110.085 108.800 0.044 0.000 2.581 192 G HA2 -0.268 3.692 3.960 0.000 0.000 0.289 192 G HA3 -0.268 3.692 3.960 0.000 0.000 0.289 192 G C -0.148 174.804 174.900 0.086 0.000 1.303 192 G CA 0.529 45.670 45.100 0.067 0.000 0.931 192 G HN 1.320 nan 8.290 nan 0.000 0.555 193 H N 0.490 119.566 119.070 0.011 0.000 3.223 193 H HA 0.161 4.717 4.556 0.000 0.000 0.287 193 H C 1.674 177.010 175.328 0.013 0.000 0.910 193 H CA 1.559 57.613 56.048 0.010 0.000 1.406 193 H CB -0.438 29.328 29.762 0.008 0.000 1.377 193 H HN 1.225 nan 8.280 nan 0.000 0.556 194 L N 2.609 123.610 121.223 -0.371 0.000 4.496 194 L HA -0.297 4.043 4.340 0.000 0.000 0.419 194 L C 1.324 178.121 176.870 -0.123 0.000 1.139 194 L CA 0.773 55.420 54.840 -0.322 0.000 0.975 194 L CB -1.931 39.840 42.059 -0.481 0.000 2.099 194 L HN 0.804 nan 8.230 nan 0.000 0.818 195 G N -1.011 107.754 108.800 -0.059 0.000 3.022 195 G HA2 0.751 4.711 3.960 0.000 0.000 0.157 195 G HA3 0.751 4.711 3.960 0.000 0.000 0.157 195 G C 0.505 175.396 174.900 -0.015 0.000 1.468 195 G CA 0.430 45.523 45.100 -0.012 0.000 1.058 195 G HN 0.971 nan 8.290 nan 0.000 0.581 196 G N -1.628 107.165 108.800 -0.011 0.000 2.434 196 G HA2 0.010 3.970 3.960 0.000 0.000 0.671 196 G HA3 0.010 3.970 3.960 0.000 0.000 0.671 196 G C -0.577 174.293 174.900 -0.050 0.000 1.280 196 G CA -0.404 44.679 45.100 -0.029 0.000 0.975 196 G HN 0.618 nan 8.290 nan 0.000 0.510 197 K N -0.772 119.587 120.400 -0.069 0.000 2.355 197 K HA 0.470 4.790 4.320 0.000 0.000 0.270 197 K C -0.106 176.411 176.600 -0.138 0.000 1.003 197 K CA -0.280 55.946 56.287 -0.101 0.000 0.957 197 K CB 1.438 33.875 32.500 -0.105 0.000 0.939 197 K HN 0.397 nan 8.250 nan 0.000 0.482 198 V N 4.717 124.514 119.914 -0.196 0.000 2.378 198 V HA 0.241 4.361 4.120 0.000 0.000 0.288 198 V C 0.059 176.014 176.094 -0.231 0.000 1.016 198 V CA -0.779 61.348 62.300 -0.288 0.000 0.840 198 V CB 0.938 32.432 31.823 -0.548 0.000 0.994 198 V HN 0.580 nan 8.190 nan 0.000 0.431 199 L N 5.256 126.372 121.223 -0.177 0.000 2.439 199 L HA 0.551 4.891 4.340 0.000 0.000 0.261 199 L C -0.060 176.742 176.870 -0.114 0.000 1.153 199 L CA -0.463 54.297 54.840 -0.133 0.000 0.808 199 L CB 1.185 43.185 42.059 -0.098 0.000 1.126 199 L HN 0.577 nan 8.230 nan 0.000 0.460 200 I N -0.973 119.551 120.570 -0.075 0.000 2.947 200 I HA 0.605 4.775 4.170 0.000 0.000 0.314 200 I C -2.533 173.588 176.117 0.007 0.000 1.028 200 I CA -2.989 58.290 61.300 -0.035 0.000 1.077 200 I CB -0.128 37.861 38.000 -0.018 0.000 1.274 200 I HN 0.234 nan 8.210 nan 0.000 0.485 201 P HA 0.089 nan 4.420 nan 0.000 0.267 201 P C 0.566 177.921 177.300 0.091 0.000 1.200 201 P CA 0.150 63.273 63.100 0.038 0.000 0.772 201 P CB 0.333 32.046 31.700 0.022 0.000 0.855 202 T N 0.822 115.441 114.554 0.108 0.000 2.737 202 T HA -0.220 4.130 4.350 0.000 0.000 0.269 202 T C 1.672 176.487 174.700 0.191 0.000 1.040 202 T CA 1.601 63.818 62.100 0.195 0.000 1.142 202 T CB -0.392 68.543 68.868 0.111 0.000 0.861 202 T HN 0.469 nan 8.240 nan 0.000 0.456 203 Q N 1.022 120.876 119.800 0.090 0.000 2.167 203 Q HA -0.039 4.301 4.340 0.000 0.000 0.202 203 Q C 2.166 178.169 176.000 0.004 0.000 0.970 203 Q CA 1.503 57.325 55.803 0.033 0.000 0.855 203 Q CB -0.335 28.408 28.738 0.009 0.000 0.911 203 Q HN 0.631 nan 8.270 nan 0.000 0.438 204 Q N -1.369 118.451 119.800 0.034 0.000 2.119 204 Q HA -0.224 4.116 4.340 0.000 0.000 0.201 204 Q C 1.536 177.545 176.000 0.015 0.000 0.972 204 Q CA 1.511 57.322 55.803 0.015 0.000 0.847 204 Q CB -0.138 28.619 28.738 0.031 0.000 0.903 204 Q HN 0.556 nan 8.270 nan 0.000 0.433 205 H N 0.011 119.049 119.070 -0.054 0.000 2.428 205 H HA 0.009 4.565 4.556 0.000 0.000 0.296 205 H C 1.652 176.823 175.328 -0.263 0.000 1.062 205 H CA 1.467 57.416 56.048 -0.166 0.000 1.350 205 H CB 0.014 29.621 29.762 -0.259 0.000 1.403 205 H HN 0.275 nan 8.280 nan 0.000 0.533 206 I N -0.273 120.164 120.570 -0.220 0.000 2.286 206 I HA -0.247 3.923 4.170 0.000 0.000 0.248 206 I C 2.710 178.532 176.117 -0.491 0.000 1.115 206 I CA 1.113 62.115 61.300 -0.497 0.000 1.392 206 I CB -0.251 37.431 38.000 -0.530 0.000 1.065 206 I HN 0.227 nan 8.210 nan 0.000 0.418 207 R N 0.545 120.865 120.500 -0.299 0.000 2.073 207 R HA -0.165 4.175 4.340 0.000 0.000 0.234 207 R C 2.287 178.433 176.300 -0.256 0.000 1.134 207 R CA 2.105 58.071 56.100 -0.222 0.000 0.952 207 R CB -0.314 29.910 30.300 -0.128 0.000 0.850 207 R HN 0.219 nan 8.270 nan 0.000 0.433 208 T N 1.602 115.980 114.554 -0.294 0.000 2.684 208 T HA -0.144 4.207 4.350 0.000 0.000 0.267 208 T C 1.784 176.176 174.700 -0.512 0.000 1.036 208 T CA 1.654 63.542 62.100 -0.354 0.000 1.148 208 T CB -0.164 68.529 68.868 -0.292 0.000 0.863 208 T HN 0.188 nan 8.240 nan 0.000 0.436 209 L N 0.534 121.412 121.223 -0.575 0.000 2.141 209 L HA -0.083 4.257 4.340 0.000 0.000 0.209 209 L C 2.880 179.579 176.870 -0.285 0.000 1.094 209 L CA 1.071 55.633 54.840 -0.463 0.000 0.763 209 L CB -0.937 40.906 42.059 -0.361 0.000 0.908 209 L HN 0.268 nan 8.230 nan 0.000 0.437 210 T N -1.478 112.924 114.554 -0.253 0.000 2.777 210 T HA -0.184 4.166 4.350 0.000 0.000 0.266 210 T C 2.175 176.846 174.700 -0.049 0.000 1.040 210 T CA 1.637 63.698 62.100 -0.065 0.000 1.141 210 T CB -0.090 68.732 68.868 -0.076 0.000 0.868 210 T HN 0.281 nan 8.240 nan 0.000 0.444 211 S N 0.909 116.515 115.700 -0.158 0.000 2.368 211 S HA -0.034 4.436 4.470 0.000 0.000 0.224 211 S C 2.393 176.858 174.600 -0.225 0.000 1.029 211 S CA 1.238 59.363 58.200 -0.126 0.000 0.988 211 S CB -0.489 62.635 63.200 -0.127 0.000 0.838 211 S HN 0.501 nan 8.310 nan 0.000 0.462 212 A N 1.546 124.096 122.820 -0.450 0.000 1.902 212 A HA -0.064 4.256 4.320 0.000 0.000 0.217 212 A C 2.143 179.569 177.584 -0.264 0.000 1.181 212 A CA 1.918 53.617 52.037 -0.563 0.000 0.623 212 A CB -0.724 17.673 19.000 -1.006 0.000 0.818 212 A HN 0.540 nan 8.150 nan 0.000 0.443 213 R N -0.572 119.836 120.500 -0.153 0.000 2.075 213 R HA -0.054 4.286 4.340 0.000 0.000 0.232 213 R C 1.908 178.198 176.300 -0.016 0.000 1.126 213 R CA 1.528 57.605 56.100 -0.038 0.000 0.963 213 R CB -0.803 29.509 30.300 0.019 0.000 0.858 213 R HN 0.420 nan 8.270 nan 0.000 0.435 214 L N 0.289 121.494 121.223 -0.030 0.000 2.012 214 L HA -0.033 4.307 4.340 0.000 0.000 0.210 214 L C 2.111 178.933 176.870 -0.080 0.000 1.073 214 L CA 2.314 57.053 54.840 -0.168 0.000 0.748 214 L CB -0.994 40.881 42.059 -0.306 0.000 0.891 214 L HN 0.270 nan 8.230 nan 0.000 0.431 215 A N -0.615 122.075 122.820 -0.217 0.000 1.940 215 A HA -0.125 4.195 4.320 0.000 0.000 0.219 215 A C 2.435 179.877 177.584 -0.237 0.000 1.176 215 A CA 1.886 53.595 52.037 -0.546 0.000 0.631 215 A CB -1.141 17.252 19.000 -1.011 0.000 0.814 215 A HN 0.600 nan 8.150 nan 0.000 0.446 216 A N -0.146 122.593 122.820 -0.134 0.000 1.898 216 A HA -0.139 4.181 4.320 0.000 0.000 0.216 216 A C 1.793 179.395 177.584 0.029 0.000 1.181 216 A CA 1.758 53.777 52.037 -0.030 0.000 0.620 216 A CB -0.501 18.513 19.000 0.023 0.000 0.819 216 A HN 0.450 nan 8.150 nan 0.000 0.442 217 D N -0.141 120.277 120.400 0.030 0.000 2.097 217 D HA -0.108 4.532 4.640 0.000 0.000 0.195 217 D C 2.071 178.431 176.300 0.100 0.000 0.989 217 D CA 1.503 55.563 54.000 0.100 0.000 0.827 217 D CB -0.480 40.426 40.800 0.177 0.000 0.966 217 D HN 0.192 nan 8.370 nan 0.000 0.456 218 V N 1.269 121.223 119.914 0.067 0.000 2.407 218 V HA -0.192 3.928 4.120 0.000 0.000 0.248 218 V C 2.295 178.445 176.094 0.093 0.000 1.055 218 V CA 1.727 64.078 62.300 0.084 0.000 1.049 218 V CB -0.636 31.268 31.823 0.136 0.000 0.662 218 V HN 0.193 nan 8.190 nan 0.000 0.455 219 A N -0.929 121.941 122.820 0.082 0.000 2.238 219 A HA 0.030 4.350 4.320 0.000 0.000 0.208 219 A C 1.141 178.834 177.584 0.182 0.000 1.177 219 A CA 0.859 52.983 52.037 0.144 0.000 0.804 219 A CB -0.410 18.622 19.000 0.053 0.000 0.823 219 A HN 0.633 nan 8.150 nan 0.000 0.482 220 D N -1.429 119.051 120.400 0.133 0.000 2.746 220 D HA -0.135 4.505 4.640 0.000 0.000 0.236 220 D C -0.223 176.174 176.300 0.161 0.000 1.129 220 D CA 1.103 55.184 54.000 0.136 0.000 0.691 220 D CB -1.829 39.033 40.800 0.104 0.000 1.077 220 D HN 0.963 nan 8.370 nan 0.000 0.432 221 V N -2.752 117.263 119.914 0.168 0.000 2.925 221 V HA 0.796 4.916 4.120 0.000 0.000 0.311 221 V C -2.279 173.945 176.094 0.215 0.000 1.104 221 V CA -1.434 60.970 62.300 0.173 0.000 0.954 221 V CB 2.231 34.140 31.823 0.143 0.000 1.022 221 V HN -0.052 nan 8.190 nan 0.000 0.427 222 P HA 0.169 nan 4.420 nan 0.000 0.226 222 P C 0.328 177.720 177.300 0.153 0.000 1.758 222 P CA -0.052 63.225 63.100 0.296 0.000 0.896 222 P CB -0.636 31.117 31.700 0.087 0.000 1.784 223 T N 0.253 114.903 114.554 0.160 0.000 2.923 223 T HA 0.019 4.369 4.350 0.000 0.000 0.304 223 T C 0.785 175.560 174.700 0.125 0.000 1.044 223 T CA 0.162 62.334 62.100 0.120 0.000 1.141 223 T CB 0.453 69.387 68.868 0.111 0.000 1.023 223 T HN -0.037 nan 8.240 nan 0.000 0.533 224 V N 4.676 124.660 119.914 0.117 0.000 2.455 224 V HA 0.166 4.287 4.120 0.000 0.000 0.273 224 V C 0.405 176.611 176.094 0.187 0.000 1.045 224 V CA -0.438 61.950 62.300 0.147 0.000 0.976 224 V CB 0.963 32.880 31.823 0.157 0.000 0.993 224 V HN 0.675 nan 8.190 nan 0.000 0.475 225 V N 7.364 127.408 119.914 0.217 0.000 2.370 225 V HA 0.475 4.595 4.120 0.000 0.000 0.279 225 V C -0.018 176.264 176.094 0.313 0.000 1.029 225 V CA -0.317 62.152 62.300 0.281 0.000 0.870 225 V CB 1.499 33.442 31.823 0.200 0.000 0.984 225 V HN 0.652 nan 8.190 nan 0.000 0.451 226 I N 4.145 124.958 120.570 0.404 0.000 2.406 226 I HA 0.688 4.859 4.170 0.000 0.000 0.290 226 I C 0.285 176.696 176.117 0.490 0.000 0.999 226 I CA -0.576 60.973 61.300 0.416 0.000 1.124 226 I CB 1.894 40.142 38.000 0.412 0.000 1.289 226 I HN 0.641 nan 8.210 nan 0.000 0.441 227 A N 6.817 129.894 122.820 0.428 0.000 2.276 227 A HA 0.692 5.012 4.320 0.000 0.000 0.316 227 A C -0.319 177.509 177.584 0.407 0.000 1.229 227 A CA -0.544 51.739 52.037 0.409 0.000 0.851 227 A CB 0.805 19.980 19.000 0.292 0.000 1.165 227 A HN 0.830 nan 8.150 nan 0.000 0.513 228 R N 1.524 122.189 120.500 0.275 0.000 2.514 228 R HA 0.618 4.958 4.340 0.000 0.000 0.301 228 R C -0.916 175.306 176.300 -0.130 0.000 0.962 228 R CA -0.110 55.966 56.100 -0.040 0.000 0.882 228 R CB 1.606 31.650 30.300 -0.427 0.000 1.143 228 R HN 0.629 nan 8.270 nan 0.000 0.452 229 T N 1.546 116.011 114.554 -0.149 0.000 2.829 229 T HA 0.260 4.610 4.350 0.000 0.000 0.280 229 T C -0.528 174.016 174.700 -0.260 0.000 0.999 229 T CA -0.605 61.430 62.100 -0.109 0.000 0.983 229 T CB 1.316 70.224 68.868 0.067 0.000 0.968 229 T HN 0.721 nan 8.240 nan 0.000 0.446 230 D N 2.950 123.208 120.400 -0.236 0.000 2.424 230 D HA 0.350 4.990 4.640 0.000 0.000 0.220 230 D C 1.629 177.814 176.300 -0.192 0.000 1.150 230 D CA -0.033 53.823 54.000 -0.239 0.000 0.831 230 D CB 0.311 40.978 40.800 -0.222 0.000 0.981 230 D HN 0.592 nan 8.370 nan 0.000 0.500 231 A N 0.352 123.064 122.820 -0.180 0.000 2.172 231 A HA -0.154 4.166 4.320 0.000 0.000 0.216 231 A C 1.991 179.466 177.584 -0.183 0.000 1.154 231 A CA 0.739 52.666 52.037 -0.182 0.000 0.701 231 A CB -0.200 18.674 19.000 -0.210 0.000 0.789 231 A HN 0.191 nan 8.150 nan 0.000 0.465 232 E N -0.054 120.036 120.200 -0.183 0.000 2.077 232 E HA -0.151 4.199 4.350 0.000 0.000 0.193 232 E C 1.809 178.328 176.600 -0.135 0.000 0.989 232 E CA 1.390 57.692 56.400 -0.164 0.000 0.800 232 E CB -0.060 29.530 29.700 -0.183 0.000 0.746 232 E HN 0.555 nan 8.360 nan 0.000 0.452 233 A N 0.160 122.901 122.820 -0.132 0.000 2.259 233 A HA 0.469 4.789 4.320 0.000 0.000 0.213 233 A C 0.982 178.510 177.584 -0.094 0.000 1.209 233 A CA 0.438 52.413 52.037 -0.103 0.000 0.910 233 A CB 0.251 19.193 19.000 -0.096 0.000 0.946 233 A HN 0.216 nan 8.150 nan 0.000 0.497 234 A N 0.760 123.514 122.820 -0.110 0.000 2.511 234 A HA 0.406 4.726 4.320 0.000 0.000 0.242 234 A C 1.220 178.757 177.584 -0.078 0.000 1.069 234 A CA 0.893 52.870 52.037 -0.100 0.000 0.763 234 A CB -0.112 18.817 19.000 -0.119 0.000 1.001 234 A HN 0.751 nan 8.150 nan 0.000 0.498 235 T N 0.183 114.702 114.554 -0.059 0.000 3.044 235 T HA 0.480 4.830 4.350 0.000 0.000 0.260 235 T C 0.231 174.925 174.700 -0.010 0.000 1.019 235 T CA 0.057 62.138 62.100 -0.032 0.000 0.921 235 T CB -0.472 68.379 68.868 -0.029 0.000 1.053 235 T HN 0.391 nan 8.240 nan 0.000 0.533 236 L N 0.619 121.823 121.223 -0.032 0.000 2.327 236 L HA 0.773 5.113 4.340 0.000 0.000 0.258 236 L C -1.172 175.667 176.870 -0.052 0.000 1.024 236 L CA -1.510 53.322 54.840 -0.012 0.000 0.825 236 L CB 2.686 44.724 42.059 -0.035 0.000 1.386 236 L HN 0.129 nan 8.230 nan 0.000 0.417 237 I N -0.863 119.711 120.570 0.007 0.000 2.752 237 I HA 0.217 4.387 4.170 0.000 0.000 0.295 237 I C 0.983 177.138 176.117 0.062 0.000 1.219 237 I CA -0.263 61.029 61.300 -0.013 0.000 1.030 237 I CB 2.560 40.578 38.000 0.030 0.000 1.259 237 I HN 0.838 nan 8.210 nan 0.000 0.423 238 T N 1.779 116.326 114.554 -0.012 0.000 2.788 238 T HA 0.000 4.350 4.350 0.000 0.000 0.268 238 T C 0.748 175.642 174.700 0.324 0.000 1.044 238 T CA 1.131 63.320 62.100 0.148 0.000 1.139 238 T CB -0.163 68.744 68.868 0.064 0.000 0.867 238 T HN 0.506 nan 8.240 nan 0.000 0.454 239 S N 0.794 116.573 115.700 0.132 0.000 2.579 239 S HA 0.441 4.911 4.470 0.000 0.000 0.272 239 S C -1.166 173.220 174.600 -0.357 0.000 1.141 239 S CA -0.338 57.834 58.200 -0.046 0.000 0.843 239 S CB 1.866 65.074 63.200 0.014 0.000 1.122 239 S HN 0.405 nan 8.310 nan 0.000 0.468 240 D N 2.483 122.441 120.400 -0.736 0.000 2.388 240 D HA 0.074 4.714 4.640 0.000 0.000 0.221 240 D C 1.465 177.613 176.300 -0.253 0.000 1.133 240 D CA -0.117 53.562 54.000 -0.536 0.000 0.831 240 D CB 0.064 40.425 40.800 -0.733 0.000 0.962 240 D HN 0.234 nan 8.370 nan 0.000 0.502 241 V N 0.296 120.106 119.914 -0.173 0.000 2.392 241 V HA -0.154 3.966 4.120 0.000 0.000 0.249 241 V C 0.409 176.472 176.094 -0.052 0.000 1.059 241 V CA 1.592 63.841 62.300 -0.084 0.000 1.051 241 V CB -0.359 31.439 31.823 -0.043 0.000 0.658 241 V HN 0.212 nan 8.190 nan 0.000 0.455 242 D N 0.067 120.441 120.400 -0.043 0.000 2.325 242 D HA 0.052 4.692 4.640 0.000 0.000 0.251 242 D C 1.191 177.483 176.300 -0.014 0.000 1.196 242 D CA -0.001 53.992 54.000 -0.013 0.000 0.866 242 D CB 1.264 42.070 40.800 0.010 0.000 1.101 242 D HN 0.489 nan 8.370 nan 0.000 0.476 243 E N 2.817 123.011 120.200 -0.011 0.000 2.267 243 E HA -0.196 4.154 4.350 0.000 0.000 0.197 243 E C 1.487 178.082 176.600 -0.008 0.000 0.998 243 E CA 0.720 57.110 56.400 -0.017 0.000 0.830 243 E CB 0.251 29.943 29.700 -0.013 0.000 0.751 243 E HN 0.436 nan 8.360 nan 0.000 0.491 244 R N 0.610 121.121 120.500 0.019 0.000 2.189 244 R HA -0.075 4.265 4.340 0.000 0.000 0.218 244 R C 1.261 177.618 176.300 0.095 0.000 1.074 244 R CA 0.925 57.052 56.100 0.046 0.000 0.991 244 R CB 0.149 30.485 30.300 0.059 0.000 0.883 244 R HN 0.125 nan 8.270 nan 0.000 0.457 245 D N -0.020 120.429 120.400 0.081 0.000 2.327 245 D HA -0.045 4.595 4.640 0.000 0.000 0.205 245 D C 1.588 177.945 176.300 0.095 0.000 0.989 245 D CA 0.488 54.579 54.000 0.150 0.000 0.873 245 D CB 0.128 40.975 40.800 0.079 0.000 0.955 245 D HN 0.228 nan 8.370 nan 0.000 0.515 246 Q N 0.518 120.312 119.800 -0.011 0.000 2.135 246 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 246 Q C -0.667 175.258 176.000 -0.124 0.000 0.981 246 Q CA 1.287 57.056 55.803 -0.058 0.000 0.856 246 Q CB -0.909 27.790 28.738 -0.066 0.000 0.902 246 Q HN 0.279 nan 8.270 nan 0.000 0.425 247 P HA -0.163 nan 4.420 nan 0.000 0.220 247 P C 0.270 177.229 177.300 -0.568 0.000 1.144 247 P CA 1.251 64.056 63.100 -0.491 0.000 0.800 247 P CB -0.012 31.236 31.700 -0.753 0.000 0.772 248 F N -2.166 117.781 119.950 -0.004 0.000 2.749 248 F HA 0.145 4.672 4.527 0.000 0.000 0.300 248 F C 1.185 176.992 175.800 0.012 0.000 1.103 248 F CA -0.428 57.574 58.000 0.002 0.000 1.342 248 F CB -0.290 38.708 39.000 -0.003 0.000 1.098 248 F HN -0.226 nan 8.300 nan 0.000 0.586 249 I N 1.804 122.446 120.570 0.122 0.000 2.533 249 I HA -0.017 4.153 4.170 0.000 0.000 0.284 249 I C 1.749 177.923 176.117 0.094 0.000 1.109 249 I CA 0.372 61.741 61.300 0.114 0.000 1.412 249 I CB 0.611 38.654 38.000 0.071 0.000 1.396 249 I HN 0.214 nan 8.210 nan 0.000 0.543 250 T N 2.096 116.715 114.554 0.108 0.000 2.814 250 T HA 0.177 4.527 4.350 0.000 0.000 0.254 250 T C 1.262 176.010 174.700 0.079 0.000 1.037 250 T CA 0.876 63.023 62.100 0.078 0.000 1.143 250 T CB 0.420 69.328 68.868 0.067 0.000 0.866 250 T HN 0.813 nan 8.240 nan 0.000 0.431 251 G N 0.712 109.577 108.800 0.109 0.000 3.345 251 G HA2 -0.072 3.889 3.960 0.000 0.000 0.199 251 G HA3 -0.072 3.889 3.960 0.000 0.000 0.199 251 G C -0.261 174.680 174.900 0.068 0.000 1.057 251 G CA -0.246 44.916 45.100 0.104 0.000 0.865 251 G HN 0.600 nan 8.290 nan 0.000 0.449 252 E N 0.778 121.002 120.200 0.041 0.000 2.442 252 E HA 0.493 4.844 4.350 0.000 0.000 0.262 252 E C 0.263 176.839 176.600 -0.040 0.000 1.004 252 E CA 0.392 56.792 56.400 -0.000 0.000 0.928 252 E CB 0.737 30.439 29.700 0.004 0.000 0.937 252 E HN 0.379 nan 8.360 nan 0.000 0.446 253 R N 0.852 121.289 120.500 -0.106 0.000 2.686 253 R HA 0.284 4.624 4.340 0.000 0.000 0.286 253 R C -0.629 175.581 176.300 -0.149 0.000 0.969 253 R CA -0.418 55.550 56.100 -0.220 0.000 0.898 253 R CB 1.457 31.552 30.300 -0.342 0.000 1.183 253 R HN 0.704 nan 8.270 nan 0.000 0.456 254 T N -0.206 114.264 114.554 -0.141 0.000 2.824 254 T HA 0.260 4.610 4.350 0.000 0.000 0.277 254 T C 1.084 175.680 174.700 -0.173 0.000 0.975 254 T CA -0.694 61.337 62.100 -0.114 0.000 0.966 254 T CB 0.996 69.832 68.868 -0.053 0.000 1.054 254 T HN 0.427 nan 8.240 nan 0.000 0.533 255 R N 0.447 120.859 120.500 -0.146 0.000 2.152 255 R HA -0.046 4.294 4.340 0.000 0.000 0.232 255 R C 1.877 178.040 176.300 -0.228 0.000 1.117 255 R CA 1.324 57.334 56.100 -0.151 0.000 0.981 255 R CB -0.723 29.514 30.300 -0.105 0.000 0.870 255 R HN 0.753 nan 8.270 nan 0.000 0.451 256 E N -1.226 118.762 120.200 -0.355 0.000 2.481 256 E HA 0.087 4.438 4.350 0.000 0.000 0.195 256 E C 0.970 177.165 176.600 -0.675 0.000 1.047 256 E CA 0.695 56.746 56.400 -0.581 0.000 0.867 256 E CB 0.215 29.329 29.700 -0.975 0.000 0.858 256 E HN 0.492 nan 8.360 nan 0.000 0.513 257 G N -0.152 108.355 108.800 -0.489 0.000 2.157 257 G HA2 -0.256 3.704 3.960 0.000 0.000 0.239 257 G HA3 -0.256 3.704 3.960 0.000 0.000 0.239 257 G C -0.059 174.661 174.900 -0.301 0.000 0.982 257 G CA -0.215 44.666 45.100 -0.366 0.000 0.650 257 G HN 0.121 nan 8.290 nan 0.000 0.527 258 F N -0.141 119.734 119.950 -0.126 0.000 2.375 258 F HA 0.713 5.240 4.527 0.000 0.000 0.313 258 F C 0.769 176.461 175.800 -0.180 0.000 1.176 258 F CA -1.397 56.573 58.000 -0.050 0.000 1.142 258 F CB 0.225 39.230 39.000 0.007 0.000 1.275 258 F HN 0.029 nan 8.300 nan 0.000 0.544 259 Y N 0.281 120.711 120.300 0.216 0.000 2.341 259 Y HA 0.468 5.019 4.550 0.000 0.000 0.337 259 Y C 0.361 176.313 175.900 0.086 0.000 1.014 259 Y CA -1.045 57.123 58.100 0.113 0.000 1.111 259 Y CB 1.012 39.523 38.460 0.085 0.000 1.194 259 Y HN 0.307 nan 8.280 nan 0.000 0.462 260 R N 1.180 121.784 120.500 0.173 0.000 2.543 260 R HA 0.374 4.714 4.340 0.000 0.000 0.277 260 R C -0.233 176.145 176.300 0.132 0.000 1.074 260 R CA 0.002 56.171 56.100 0.114 0.000 1.076 260 R CB 0.846 31.185 30.300 0.065 0.000 0.993 260 R HN 0.650 nan 8.270 nan 0.000 0.459 261 T N 1.753 116.365 114.554 0.096 0.000 2.912 261 T HA 0.239 4.590 4.350 0.000 0.000 0.299 261 T C -1.063 173.686 174.700 0.082 0.000 1.052 261 T CA -0.944 61.223 62.100 0.111 0.000 0.996 261 T CB 0.973 69.900 68.868 0.099 0.000 1.070 261 T HN 0.392 nan 8.240 nan 0.000 0.465 262 K N 4.109 124.589 120.400 0.133 0.000 2.378 262 K HA 0.227 4.548 4.320 0.000 0.000 0.288 262 K C 0.597 177.202 176.600 0.007 0.000 1.057 262 K CA -0.334 56.012 56.287 0.100 0.000 0.971 262 K CB 0.207 32.815 32.500 0.181 0.000 0.975 262 K HN 0.680 nan 8.250 nan 0.000 0.475 263 N N 1.040 119.719 118.700 -0.036 0.000 2.405 263 N HA 0.594 5.334 4.740 0.000 0.000 0.269 263 N C 0.349 175.799 175.510 -0.100 0.000 1.249 263 N CA -0.268 52.722 53.050 -0.101 0.000 0.974 263 N CB 0.972 39.409 38.487 -0.084 0.000 1.204 263 N HN 0.555 nan 8.380 nan 0.000 0.565 264 G N -1.346 107.381 108.800 -0.123 0.000 2.331 264 G HA2 -0.142 3.818 3.960 0.000 0.000 0.479 264 G HA3 -0.142 3.818 3.960 0.000 0.000 0.479 264 G C -0.025 174.812 174.900 -0.105 0.000 1.262 264 G CA -0.279 44.766 45.100 -0.093 0.000 1.029 264 G HN 0.750 nan 8.290 nan 0.000 0.487 265 I N 0.264 120.804 120.570 -0.051 0.000 2.546 265 I HA 0.053 4.223 4.170 0.000 0.000 0.255 265 I C 2.342 178.466 176.117 0.012 0.000 1.163 265 I CA 1.987 63.282 61.300 -0.008 0.000 1.457 265 I CB -0.097 37.930 38.000 0.044 0.000 1.092 265 I HN 0.786 nan 8.210 nan 0.000 0.434 266 E N 1.418 121.613 120.200 -0.007 0.000 2.023 266 E HA -0.207 4.143 4.350 0.000 0.000 0.196 266 E C -0.710 175.821 176.600 -0.115 0.000 1.003 266 E CA 1.778 58.200 56.400 0.037 0.000 0.809 266 E CB -0.735 29.069 29.700 0.173 0.000 0.755 266 E HN 0.398 nan 8.360 nan 0.000 0.449 267 P HA -0.123 nan 4.420 nan 0.000 0.218 267 P C 1.236 178.355 177.300 -0.302 0.000 1.149 267 P CA 1.081 63.668 63.100 -0.854 0.000 0.817 267 P CB -0.085 30.910 31.700 -1.175 0.000 0.785 268 C N -0.359 118.847 119.300 -0.158 0.000 2.429 268 C HA -0.065 4.395 4.460 0.000 0.000 0.277 268 C C 2.968 178.083 174.990 0.208 0.000 1.262 268 C CA 0.391 59.411 59.018 0.003 0.000 1.733 268 C CB -1.677 26.050 27.740 -0.021 0.000 2.010 268 C HN 0.164 nan 8.230 nan 0.000 0.483 269 I N 1.321 122.018 120.570 0.210 0.000 2.202 269 I HA -0.195 3.975 4.170 0.000 0.000 0.242 269 I C 2.784 178.942 176.117 0.067 0.000 1.091 269 I CA 1.581 62.985 61.300 0.174 0.000 1.368 269 I CB -0.585 37.493 38.000 0.130 0.000 1.058 269 I HN 0.277 nan 8.210 nan 0.000 0.410 270 A N 0.888 123.742 122.820 0.056 0.000 1.877 270 A HA -0.212 4.108 4.320 0.000 0.000 0.216 270 A C 2.398 179.943 177.584 -0.064 0.000 1.186 270 A CA 1.550 53.618 52.037 0.052 0.000 0.620 270 A CB -0.592 18.508 19.000 0.168 0.000 0.822 270 A HN 0.305 nan 8.150 nan 0.000 0.443 271 R N -0.671 119.729 120.500 -0.166 0.000 2.092 271 R HA -0.053 4.287 4.340 0.000 0.000 0.231 271 R C 2.478 178.388 176.300 -0.649 0.000 1.119 271 R CA 1.092 56.884 56.100 -0.513 0.000 0.970 271 R CB -0.455 29.562 30.300 -0.471 0.000 0.864 271 R HN 0.523 nan 8.270 nan 0.000 0.440 272 A N 1.694 124.417 122.820 -0.162 0.000 1.902 272 A HA -0.203 4.117 4.320 0.000 0.000 0.217 272 A C 1.885 179.450 177.584 -0.031 0.000 1.181 272 A CA 1.453 53.513 52.037 0.038 0.000 0.623 272 A CB -0.237 18.875 19.000 0.187 0.000 0.818 272 A HN 0.225 nan 8.150 nan 0.000 0.443 273 K N -0.333 120.050 120.400 -0.029 0.000 2.097 273 K HA 0.023 4.343 4.320 0.000 0.000 0.205 273 K C 2.239 178.868 176.600 0.047 0.000 1.050 273 K CA 1.009 57.336 56.287 0.066 0.000 0.938 273 K CB -0.296 32.301 32.500 0.161 0.000 0.718 273 K HN 0.421 nan 8.250 nan 0.000 0.442 274 A N 0.675 123.486 122.820 -0.015 0.000 1.969 274 A HA -0.140 4.180 4.320 0.000 0.000 0.218 274 A C 1.524 179.266 177.584 0.263 0.000 1.169 274 A CA 1.192 53.271 52.037 0.070 0.000 0.635 274 A CB -0.481 18.500 19.000 -0.033 0.000 0.810 274 A HN 0.243 nan 8.150 nan 0.000 0.445 275 Y N -0.636 119.769 120.300 0.175 0.000 2.490 275 Y HA 0.258 4.808 4.550 0.000 0.000 0.285 275 Y C 2.730 178.718 175.900 0.147 0.000 1.117 275 Y CA -0.396 57.846 58.100 0.235 0.000 1.262 275 Y CB -1.162 37.437 38.460 0.232 0.000 1.043 275 Y HN 0.309 nan 8.280 nan 0.000 0.553 276 A N 1.128 123.973 122.820 0.042 0.000 1.927 276 A HA -0.188 4.132 4.320 0.000 0.000 0.220 276 A C -0.189 177.217 177.584 -0.297 0.000 1.185 276 A CA 1.853 53.724 52.037 -0.277 0.000 0.639 276 A CB -1.753 16.651 19.000 -0.994 0.000 0.820 276 A HN 0.284 nan 8.150 nan 0.000 0.451 277 P HA 0.005 nan 4.420 nan 0.000 0.237 277 P C 0.206 177.107 177.300 -0.664 0.000 1.178 277 P CA 0.709 63.496 63.100 -0.521 0.000 0.766 277 P CB -0.073 31.211 31.700 -0.693 0.000 0.876 278 F N -1.308 118.631 119.950 -0.017 0.000 2.683 278 F HA 0.498 5.025 4.527 0.000 0.000 0.306 278 F C 0.835 176.638 175.800 0.005 0.000 1.102 278 F CA -0.470 57.515 58.000 -0.024 0.000 1.244 278 F CB 0.259 39.237 39.000 -0.036 0.000 1.029 278 F HN -0.226 nan 8.300 nan 0.000 0.545 279 A N -0.210 122.708 122.820 0.163 0.000 2.455 279 A HA 0.479 4.799 4.320 0.000 0.000 0.300 279 A C 0.138 177.831 177.584 0.181 0.000 1.040 279 A CA -0.589 51.562 52.037 0.189 0.000 0.697 279 A CB 0.978 20.122 19.000 0.240 0.000 1.265 279 A HN 0.043 nan 8.150 nan 0.000 0.407 280 D N 0.474 121.008 120.400 0.223 0.000 2.234 280 D HA 0.106 4.746 4.640 0.000 0.000 0.205 280 D C -0.031 176.438 176.300 0.282 0.000 0.962 280 D CA 1.591 55.763 54.000 0.286 0.000 0.855 280 D CB 0.142 41.146 40.800 0.341 0.000 0.951 280 D HN 0.407 nan 8.370 nan 0.000 0.500 281 L N -0.028 121.358 121.223 0.271 0.000 2.465 281 L HA 0.430 4.770 4.340 0.000 0.000 0.257 281 L C -0.768 176.304 176.870 0.337 0.000 0.988 281 L CA -0.539 54.468 54.840 0.278 0.000 0.827 281 L CB 3.007 45.241 42.059 0.292 0.000 1.397 281 L HN -0.274 nan 8.230 nan 0.000 0.410 282 I N 0.658 121.449 120.570 0.368 0.000 2.569 282 I HA 0.438 4.608 4.170 0.000 0.000 0.296 282 I C -1.614 174.882 176.117 0.632 0.000 1.028 282 I CA -0.507 61.075 61.300 0.470 0.000 1.082 282 I CB 2.234 40.483 38.000 0.415 0.000 1.264 282 I HN 0.568 nan 8.210 nan 0.000 0.429 283 W N 8.189 129.707 121.300 0.364 0.000 2.715 283 W HA 0.516 5.177 4.660 0.000 0.000 0.331 283 W C -1.468 175.097 176.519 0.077 0.000 1.031 283 W CA -1.898 55.603 57.345 0.261 0.000 1.237 283 W CB 1.645 31.233 29.460 0.213 0.000 1.378 283 W HN 0.402 nan 8.180 nan 0.000 0.454 284 M N 5.911 125.576 119.600 0.108 0.000 2.069 284 M HA 0.217 4.697 4.480 0.000 0.000 0.349 284 M C 0.173 176.262 176.300 -0.352 0.000 1.194 284 M CA -0.370 54.688 55.300 -0.403 0.000 1.081 284 M CB 0.539 32.510 32.600 -1.048 0.000 1.500 284 M HN 0.536 nan 8.290 nan 0.000 0.438 285 E N 3.699 123.541 120.200 -0.597 0.000 2.414 285 E HA 0.145 4.495 4.350 0.000 0.000 0.263 285 E C -1.121 175.307 176.600 -0.286 0.000 1.000 285 E CA 0.520 56.621 56.400 -0.500 0.000 0.914 285 E CB 0.806 30.170 29.700 -0.560 0.000 0.948 285 E HN 0.668 nan 8.360 nan 0.000 0.444 286 T N 2.157 116.581 114.554 -0.217 0.000 2.900 286 T HA 0.600 4.950 4.350 0.000 0.000 0.303 286 T C 0.553 175.131 174.700 -0.204 0.000 1.142 286 T CA -0.149 61.813 62.100 -0.229 0.000 1.007 286 T CB 1.228 69.935 68.868 -0.268 0.000 1.156 286 T HN 0.471 nan 8.240 nan 0.000 0.490 287 G N 1.182 109.869 108.800 -0.189 0.000 2.545 287 G HA2 0.242 4.202 3.960 0.000 0.000 0.212 287 G HA3 0.242 4.202 3.960 0.000 0.000 0.212 287 G C 0.261 175.019 174.900 -0.237 0.000 1.144 287 G CA 0.221 45.220 45.100 -0.169 0.000 0.813 287 G HN 0.695 nan 8.290 nan 0.000 0.531 288 T N 3.002 117.369 114.554 -0.310 0.000 2.809 288 T HA 0.484 4.834 4.350 0.000 0.000 0.284 288 T C -2.760 171.584 174.700 -0.593 0.000 0.992 288 T CA -0.974 60.805 62.100 -0.534 0.000 0.957 288 T CB 2.586 71.205 68.868 -0.415 0.000 0.942 288 T HN -0.060 nan 8.240 nan 0.000 0.439 289 P HA 0.219 nan 4.420 nan 0.000 0.264 289 P C -0.879 176.251 177.300 -0.283 0.000 1.193 289 P CA 0.125 62.947 63.100 -0.464 0.000 0.763 289 P CB 0.595 31.770 31.700 -0.875 0.000 0.810 290 D N 3.309 123.718 120.400 0.016 0.000 2.375 290 D HA 0.114 4.754 4.640 0.000 0.000 0.241 290 D C 1.071 177.358 176.300 -0.021 0.000 1.361 290 D CA -0.468 53.518 54.000 -0.024 0.000 0.995 290 D CB 0.781 41.531 40.800 -0.085 0.000 1.312 290 D HN 0.083 nan 8.370 nan 0.000 0.576 291 L N 1.936 123.120 121.223 -0.064 0.000 2.079 291 L HA -0.167 4.174 4.340 0.000 0.000 0.210 291 L C 2.063 178.868 176.870 -0.109 0.000 1.081 291 L CA 1.169 55.877 54.840 -0.220 0.000 0.752 291 L CB -0.001 41.903 42.059 -0.258 0.000 0.896 291 L HN 0.405 nan 8.230 nan 0.000 0.433 292 E N 0.359 120.528 120.200 -0.051 0.000 2.047 292 E HA -0.182 4.168 4.350 0.000 0.000 0.191 292 E C 2.097 178.708 176.600 0.017 0.000 0.987 292 E CA 1.595 57.986 56.400 -0.016 0.000 0.799 292 E CB -0.143 29.550 29.700 -0.011 0.000 0.752 292 E HN 0.360 nan 8.360 nan 0.000 0.449 293 A N 0.965 123.795 122.820 0.015 0.000 1.877 293 A HA -0.083 4.237 4.320 0.000 0.000 0.216 293 A C 2.477 180.139 177.584 0.130 0.000 1.186 293 A CA 2.399 54.467 52.037 0.051 0.000 0.620 293 A CB -1.160 17.844 19.000 0.007 0.000 0.822 293 A HN 0.379 nan 8.150 nan 0.000 0.443 294 A N -0.331 122.549 122.820 0.100 0.000 1.883 294 A HA -0.228 4.093 4.320 0.000 0.000 0.217 294 A C 2.275 180.070 177.584 0.351 0.000 1.186 294 A CA 1.985 54.145 52.037 0.206 0.000 0.624 294 A CB -0.539 18.368 19.000 -0.155 0.000 0.822 294 A HN 0.578 nan 8.150 nan 0.000 0.444 295 R N -0.767 119.829 120.500 0.160 0.000 2.081 295 R HA -0.181 4.160 4.340 0.000 0.000 0.235 295 R C 2.474 178.853 176.300 0.131 0.000 1.131 295 R CA 1.776 57.951 56.100 0.125 0.000 0.960 295 R CB -0.336 29.984 30.300 0.034 0.000 0.856 295 R HN 0.731 nan 8.270 nan 0.000 0.436 296 Q N -0.533 119.346 119.800 0.133 0.000 2.050 296 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 296 Q C 1.902 178.010 176.000 0.180 0.000 0.980 296 Q CA 1.895 57.771 55.803 0.121 0.000 0.840 296 Q CB -0.194 28.609 28.738 0.107 0.000 0.898 296 Q HN 0.379 nan 8.270 nan 0.000 0.424 297 F N 0.992 121.006 119.950 0.106 0.000 2.102 297 F HA -0.225 4.302 4.527 0.000 0.000 0.298 297 F C 2.541 178.404 175.800 0.105 0.000 1.105 297 F CA 1.959 60.034 58.000 0.126 0.000 1.239 297 F CB -0.620 38.500 39.000 0.200 0.000 0.991 297 F HN 0.176 nan 8.300 nan 0.000 0.474 298 S N -0.288 115.502 115.700 0.151 0.000 2.368 298 S HA -0.200 4.270 4.470 0.000 0.000 0.224 298 S C 1.820 176.327 174.600 -0.155 0.000 1.029 298 S CA 1.323 59.429 58.200 -0.155 0.000 0.988 298 S CB -0.903 62.171 63.200 -0.210 0.000 0.838 298 S HN 0.636 nan 8.310 nan 0.000 0.462 299 E N 1.851 122.017 120.200 -0.057 0.000 2.110 299 E HA -0.035 4.316 4.350 0.000 0.000 0.193 299 E C 2.450 179.009 176.600 -0.067 0.000 0.988 299 E CA 0.999 57.367 56.400 -0.054 0.000 0.804 299 E CB -0.423 29.267 29.700 -0.018 0.000 0.745 299 E HN 0.722 nan 8.360 nan 0.000 0.458 300 A N 1.028 123.806 122.820 -0.070 0.000 1.930 300 A HA -0.121 4.199 4.320 0.000 0.000 0.217 300 A C 2.491 180.014 177.584 -0.101 0.000 1.175 300 A CA 1.061 53.059 52.037 -0.066 0.000 0.627 300 A CB -0.500 18.480 19.000 -0.033 0.000 0.815 300 A HN 0.103 nan 8.150 nan 0.000 0.443 301 V N 0.056 119.844 119.914 -0.210 0.000 2.379 301 V HA -0.202 3.918 4.120 0.000 0.000 0.245 301 V C 2.308 178.381 176.094 -0.036 0.000 1.044 301 V CA 2.149 64.348 62.300 -0.169 0.000 1.036 301 V CB -0.581 31.005 31.823 -0.396 0.000 0.664 301 V HN 0.511 nan 8.190 nan 0.000 0.453 302 K N 0.246 120.595 120.400 -0.086 0.000 2.365 302 K HA 0.019 4.339 4.320 0.000 0.000 0.199 302 K C 2.160 178.735 176.600 -0.040 0.000 1.045 302 K CA 1.039 57.301 56.287 -0.043 0.000 0.962 302 K CB -0.242 32.214 32.500 -0.074 0.000 0.759 302 K HN 0.470 nan 8.250 nan 0.000 0.469 303 A N 1.411 124.200 122.820 -0.052 0.000 2.015 303 A HA -0.146 4.174 4.320 0.000 0.000 0.219 303 A C 1.782 179.311 177.584 -0.093 0.000 1.163 303 A CA 1.320 53.322 52.037 -0.059 0.000 0.646 303 A CB -0.017 18.953 19.000 -0.049 0.000 0.806 303 A HN 0.134 nan 8.150 nan 0.000 0.448 304 E N -1.692 118.446 120.200 -0.104 0.000 2.162 304 E HA 0.072 4.423 4.350 0.000 0.000 0.193 304 E C -0.554 175.741 176.600 -0.509 0.000 0.953 304 E CA 0.647 56.876 56.400 -0.285 0.000 0.849 304 E CB 0.086 29.646 29.700 -0.233 0.000 0.810 304 E HN 0.686 nan 8.360 nan 0.000 0.470 305 Y N 1.219 121.492 120.300 -0.045 0.000 2.787 305 Y HA 0.222 4.772 4.550 0.000 0.000 0.352 305 Y C -1.698 174.178 175.900 -0.040 0.000 1.027 305 Y CA -2.108 55.973 58.100 -0.032 0.000 1.219 305 Y CB 1.297 39.744 38.460 -0.022 0.000 1.110 305 Y HN -0.031 nan 8.280 nan 0.000 0.614 306 P HA -0.211 nan 4.420 nan 0.000 0.217 306 P C 0.316 177.631 177.300 0.025 0.000 1.151 306 P CA 1.743 64.850 63.100 0.013 0.000 0.849 306 P CB 0.545 32.240 31.700 -0.008 0.000 0.787 307 D N -1.252 119.184 120.400 0.059 0.000 2.328 307 D HA 0.020 4.660 4.640 0.000 0.000 0.221 307 D C 0.826 177.162 176.300 0.060 0.000 1.072 307 D CA 0.276 54.309 54.000 0.056 0.000 0.850 307 D CB -0.421 40.428 40.800 0.082 0.000 0.922 307 D HN 0.203 nan 8.370 nan 0.000 0.516 308 Q N 1.054 120.895 119.800 0.067 0.000 2.262 308 Q HA 0.110 4.450 4.340 0.000 0.000 0.272 308 Q C -0.225 175.773 176.000 -0.003 0.000 1.076 308 Q CA 0.256 56.088 55.803 0.049 0.000 0.905 308 Q CB 0.330 29.091 28.738 0.039 0.000 1.182 308 Q HN 0.085 nan 8.270 nan 0.000 0.390 309 M N 4.212 123.821 119.600 0.015 0.000 2.250 309 M HA 0.330 4.810 4.480 0.000 0.000 0.344 309 M C -0.535 175.793 176.300 0.046 0.000 1.150 309 M CA -0.168 55.124 55.300 -0.013 0.000 1.147 309 M CB 0.681 33.262 32.600 -0.033 0.000 1.498 309 M HN 0.515 nan 8.290 nan 0.000 0.461 310 L N 1.086 122.318 121.223 0.016 0.000 2.301 310 L HA 0.922 5.262 4.340 0.000 0.000 0.264 310 L C -0.415 176.677 176.870 0.369 0.000 1.016 310 L CA -0.977 53.952 54.840 0.147 0.000 0.821 310 L CB 1.897 43.836 42.059 -0.200 0.000 1.346 310 L HN 0.759 nan 8.230 nan 0.000 0.429 311 A N 0.713 123.859 122.820 0.544 0.000 2.380 311 A HA 0.772 5.093 4.320 0.000 0.000 0.315 311 A C -1.948 175.860 177.584 0.374 0.000 1.101 311 A CA -0.387 51.951 52.037 0.501 0.000 0.771 311 A CB 1.485 20.776 19.000 0.485 0.000 1.287 311 A HN 0.616 nan 8.150 nan 0.000 0.436 312 Y N 1.343 121.543 120.300 -0.166 0.000 2.396 312 Y HA 0.474 5.024 4.550 0.000 0.000 0.332 312 Y C -0.621 174.578 175.900 -1.168 0.000 1.034 312 Y CA -0.763 57.007 58.100 -0.549 0.000 1.057 312 Y CB 1.717 39.861 38.460 -0.528 0.000 1.220 312 Y HN 0.767 nan 8.280 nan 0.000 0.440 313 N N 4.261 122.050 118.700 -1.518 0.000 2.434 313 N HA 0.291 5.031 4.740 0.000 0.000 0.272 313 N C -1.486 173.591 175.510 -0.722 0.000 1.040 313 N CA -0.195 51.960 53.050 -1.492 0.000 0.956 313 N CB 0.681 38.621 38.487 -0.911 0.000 1.108 313 N HN 0.604 nan 8.380 nan 0.000 0.481 314 C N 2.771 121.847 119.300 -0.374 0.000 2.349 314 C HA 0.297 4.757 4.460 0.000 0.000 0.348 314 C C 0.956 175.999 174.990 0.088 0.000 1.223 314 C CA -0.827 58.230 59.018 0.065 0.000 1.746 314 C CB -0.933 26.839 27.740 0.054 0.000 2.360 314 C HN 0.773 nan 8.230 nan 0.000 0.533 315 S N 5.492 121.268 115.700 0.126 0.000 2.673 315 S HA 0.004 4.474 4.470 0.000 0.000 0.308 315 S C -0.496 174.262 174.600 0.262 0.000 1.246 315 S CA -0.366 57.882 58.200 0.079 0.000 1.077 315 S CB 0.532 63.675 63.200 -0.095 0.000 0.814 315 S HN 0.724 nan 8.310 nan 0.000 0.503 316 P HA 0.042 nan 4.420 nan 0.000 0.235 316 P C 0.991 178.350 177.300 0.098 0.000 1.177 316 P CA 0.472 63.652 63.100 0.134 0.000 0.785 316 P CB 0.005 31.770 31.700 0.110 0.000 0.885 317 S N -1.603 114.147 115.700 0.084 0.000 2.492 317 S HA 0.057 4.527 4.470 0.000 0.000 0.218 317 S C 0.617 175.250 174.600 0.055 0.000 1.016 317 S CA -0.509 57.723 58.200 0.053 0.000 0.916 317 S CB -1.174 62.049 63.200 0.037 0.000 0.791 317 S HN -0.060 nan 8.310 nan 0.000 0.513 318 F N 4.148 123.996 119.950 -0.170 0.000 2.607 318 F HA 0.222 4.749 4.527 0.000 0.000 0.374 318 F C 0.570 176.200 175.800 -0.284 0.000 1.104 318 F CA -0.890 56.896 58.000 -0.356 0.000 1.296 318 F CB -0.029 38.494 39.000 -0.794 0.000 1.085 318 F HN 0.186 nan 8.300 nan 0.000 0.584 319 N N 5.731 123.994 118.700 -0.728 0.000 2.605 319 N HA 0.036 4.776 4.740 0.000 0.000 0.258 319 N C 0.347 175.387 175.510 -0.783 0.000 1.156 319 N CA -0.432 52.298 53.050 -0.534 0.000 1.008 319 N CB 0.211 38.452 38.487 -0.410 0.000 1.354 319 N HN 0.690 nan 8.380 nan 0.000 0.509 320 W N 2.201 123.228 121.300 -0.455 0.000 2.315 320 W HA -0.152 4.508 4.660 0.000 0.000 0.323 320 W C 2.173 178.561 176.519 -0.220 0.000 1.233 320 W CA 0.742 57.937 57.345 -0.250 0.000 1.267 320 W CB -0.107 29.298 29.460 -0.092 0.000 1.160 320 W HN 0.428 nan 8.180 nan 0.000 0.474 321 K N 0.453 120.865 120.400 0.020 0.000 2.147 321 K HA -0.222 4.098 4.320 0.000 0.000 0.205 321 K C 2.019 178.534 176.600 -0.142 0.000 1.049 321 K CA 1.535 57.796 56.287 -0.044 0.000 0.936 321 K CB -0.326 32.138 32.500 -0.060 0.000 0.722 321 K HN 0.119 nan 8.250 nan 0.000 0.446 322 K N -0.004 120.224 120.400 -0.287 0.000 2.097 322 K HA -0.147 4.174 4.320 0.000 0.000 0.205 322 K C 1.456 177.750 176.600 -0.510 0.000 1.050 322 K CA 1.267 57.292 56.287 -0.437 0.000 0.938 322 K CB 0.115 32.235 32.500 -0.633 0.000 0.718 322 K HN 0.263 nan 8.250 nan 0.000 0.442 323 H N -0.847 118.083 119.070 -0.233 0.000 2.648 323 H HA 0.265 4.822 4.556 0.000 0.000 0.265 323 H C 0.041 175.367 175.328 -0.003 0.000 0.961 323 H CA 0.240 56.208 56.048 -0.134 0.000 1.185 323 H CB 0.638 30.286 29.762 -0.190 0.000 1.449 323 H HN 0.071 nan 8.280 nan 0.000 0.523 324 L N 1.587 122.877 121.223 0.110 0.000 2.393 324 L HA 0.212 4.552 4.340 0.000 0.000 0.260 324 L C -0.328 176.597 176.870 0.093 0.000 1.002 324 L CA -1.289 53.638 54.840 0.146 0.000 0.818 324 L CB 2.450 44.654 42.059 0.241 0.000 1.369 324 L HN 0.039 nan 8.230 nan 0.000 0.412 325 D N -0.786 119.664 120.400 0.084 0.000 2.411 325 D HA 0.039 4.679 4.640 0.000 0.000 0.251 325 D C 0.265 176.601 176.300 0.060 0.000 1.201 325 D CA -0.361 53.671 54.000 0.053 0.000 0.996 325 D CB 0.824 41.648 40.800 0.041 0.000 1.101 325 D HN 0.418 nan 8.370 nan 0.000 0.504 326 D N 0.037 120.457 120.400 0.034 0.000 2.144 326 D HA -0.135 4.505 4.640 0.000 0.000 0.199 326 D C 1.861 178.182 176.300 0.035 0.000 0.984 326 D CA 1.859 55.874 54.000 0.026 0.000 0.834 326 D CB -0.352 40.452 40.800 0.007 0.000 0.955 326 D HN 0.581 nan 8.370 nan 0.000 0.465 327 A N 0.729 123.572 122.820 0.038 0.000 1.902 327 A HA -0.150 4.170 4.320 0.000 0.000 0.217 327 A C 2.404 180.028 177.584 0.066 0.000 1.181 327 A CA 1.953 54.014 52.037 0.040 0.000 0.623 327 A CB -0.840 18.178 19.000 0.031 0.000 0.818 327 A HN 0.188 nan 8.150 nan 0.000 0.443 328 T N 0.305 114.916 114.554 0.096 0.000 2.777 328 T HA -0.072 4.278 4.350 0.000 0.000 0.266 328 T C 1.793 176.628 174.700 0.224 0.000 1.040 328 T CA 1.442 63.637 62.100 0.159 0.000 1.141 328 T CB -0.397 68.585 68.868 0.189 0.000 0.868 328 T HN 0.417 nan 8.240 nan 0.000 0.444 329 I N 1.395 122.066 120.570 0.169 0.000 2.208 329 I HA -0.205 3.965 4.170 0.000 0.000 0.245 329 I C 2.890 179.032 176.117 0.042 0.000 1.097 329 I CA 1.198 62.563 61.300 0.107 0.000 1.363 329 I CB -0.427 37.599 38.000 0.043 0.000 1.051 329 I HN 0.200 nan 8.210 nan 0.000 0.413 330 A N 1.245 124.088 122.820 0.038 0.000 1.969 330 A HA -0.213 4.107 4.320 0.000 0.000 0.218 330 A C 2.247 179.858 177.584 0.045 0.000 1.169 330 A CA 1.859 53.910 52.037 0.023 0.000 0.635 330 A CB -0.437 18.574 19.000 0.019 0.000 0.810 330 A HN 0.574 nan 8.150 nan 0.000 0.445 331 K N -2.389 118.048 120.400 0.061 0.000 2.367 331 K HA 0.169 4.489 4.320 0.000 0.000 0.194 331 K C 1.436 178.027 176.600 -0.016 0.000 1.027 331 K CA 0.017 56.317 56.287 0.020 0.000 1.075 331 K CB -0.288 32.212 32.500 0.000 0.000 0.845 331 K HN 0.172 nan 8.250 nan 0.000 0.529 332 F N 3.241 123.128 119.950 -0.105 0.000 2.043 332 F HA -0.277 4.250 4.527 0.000 0.000 0.297 332 F C 2.459 178.077 175.800 -0.305 0.000 1.118 332 F CA 2.154 60.063 58.000 -0.151 0.000 1.202 332 F CB -0.124 38.840 39.000 -0.061 0.000 0.965 332 F HN 0.114 nan 8.300 nan 0.000 0.482 333 Q N -0.368 119.349 119.800 -0.139 0.000 2.124 333 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 333 Q C 2.297 177.694 176.000 -1.006 0.000 0.977 333 Q CA 1.695 57.205 55.803 -0.489 0.000 0.850 333 Q CB -0.359 28.259 28.738 -0.200 0.000 0.901 333 Q HN 0.446 nan 8.270 nan 0.000 0.429 334 K N 0.813 120.767 120.400 -0.744 0.000 2.057 334 K HA -0.184 4.136 4.320 0.000 0.000 0.207 334 K C 1.907 178.194 176.600 -0.521 0.000 1.049 334 K CA 1.144 56.992 56.287 -0.732 0.000 0.931 334 K CB 0.181 32.583 32.500 -0.163 0.000 0.714 334 K HN 0.101 nan 8.250 nan 0.000 0.440 335 E N 0.810 120.764 120.200 -0.410 0.000 2.051 335 E HA -0.199 4.151 4.350 0.000 0.000 0.192 335 E C 2.160 178.527 176.600 -0.389 0.000 0.991 335 E CA 1.156 57.346 56.400 -0.349 0.000 0.799 335 E CB -0.197 29.285 29.700 -0.363 0.000 0.748 335 E HN 0.372 nan 8.360 nan 0.000 0.449 336 L N 0.551 121.446 121.223 -0.547 0.000 2.083 336 L HA -0.165 4.175 4.340 0.000 0.000 0.209 336 L C 2.601 179.347 176.870 -0.207 0.000 1.083 336 L CA 1.031 55.615 54.840 -0.426 0.000 0.752 336 L CB -0.544 41.060 42.059 -0.760 0.000 0.899 336 L HN 0.067 nan 8.230 nan 0.000 0.433 337 A N 0.160 122.692 122.820 -0.480 0.000 1.940 337 A HA -0.190 4.130 4.320 0.000 0.000 0.219 337 A C 2.511 180.009 177.584 -0.143 0.000 1.176 337 A CA 1.744 53.577 52.037 -0.340 0.000 0.631 337 A CB -0.661 18.006 19.000 -0.554 0.000 0.814 337 A HN 0.407 nan 8.150 nan 0.000 0.446 338 A N -0.843 121.879 122.820 -0.164 0.000 2.067 338 A HA -0.011 4.309 4.320 0.000 0.000 0.219 338 A C 2.071 179.608 177.584 -0.078 0.000 1.158 338 A CA 1.549 53.529 52.037 -0.095 0.000 0.661 338 A CB -0.500 18.441 19.000 -0.098 0.000 0.801 338 A HN 0.544 nan 8.150 nan 0.000 0.452 339 M N -1.630 117.932 119.600 -0.063 0.000 2.595 339 M HA 0.173 4.654 4.480 0.000 0.000 0.248 339 M C 1.317 177.503 176.300 -0.190 0.000 1.119 339 M CA 0.903 56.167 55.300 -0.059 0.000 1.079 339 M CB 0.358 33.008 32.600 0.083 0.000 1.472 339 M HN 0.598 nan 8.290 nan 0.000 0.501 340 G N 0.153 108.849 108.800 -0.174 0.000 2.168 340 G HA2 -0.202 3.758 3.960 0.000 0.000 0.197 340 G HA3 -0.202 3.758 3.960 0.000 0.000 0.197 340 G C -0.239 174.496 174.900 -0.276 0.000 0.997 340 G CA -0.786 44.174 45.100 -0.233 0.000 0.658 340 G HN 0.337 nan 8.290 nan 0.000 0.513 341 F N 1.867 121.795 119.950 -0.037 0.000 2.462 341 F HA 0.458 4.985 4.527 0.000 0.000 0.354 341 F C 1.543 177.348 175.800 0.009 0.000 1.192 341 F CA -0.483 57.521 58.000 0.007 0.000 1.173 341 F CB 1.086 40.039 39.000 -0.078 0.000 1.402 341 F HN -0.166 nan 8.300 nan 0.000 0.595 342 K N 1.931 122.447 120.400 0.193 0.000 2.361 342 K HA 0.050 4.370 4.320 0.000 0.000 0.196 342 K C -0.110 176.706 176.600 0.361 0.000 1.039 342 K CA 0.398 56.819 56.287 0.223 0.000 1.001 342 K CB 0.121 32.670 32.500 0.081 0.000 0.795 342 K HN 0.363 nan 8.250 nan 0.000 0.495 343 F N 2.147 122.235 119.950 0.230 0.000 2.427 343 F HA 0.294 4.822 4.527 0.000 0.000 0.348 343 F C -0.809 175.182 175.800 0.318 0.000 1.125 343 F CA -0.803 57.352 58.000 0.257 0.000 0.989 343 F CB 1.027 40.151 39.000 0.207 0.000 1.165 343 F HN -0.171 nan 8.300 nan 0.000 0.442 344 Q N 6.266 125.894 119.800 -0.286 0.000 2.394 344 Q HA 0.690 5.030 4.340 0.000 0.000 0.273 344 Q C -1.576 174.215 176.000 -0.348 0.000 1.089 344 Q CA -0.905 54.750 55.803 -0.246 0.000 0.812 344 Q CB 3.185 31.887 28.738 -0.060 0.000 1.353 344 Q HN 0.621 nan 8.270 nan 0.000 0.438 345 F N -1.547 118.102 119.950 -0.501 0.000 2.713 345 F HA 0.645 5.172 4.527 0.000 0.000 0.311 345 F C -1.591 174.022 175.800 -0.311 0.000 1.141 345 F CA -1.275 56.450 58.000 -0.458 0.000 0.939 345 F CB 0.979 39.556 39.000 -0.706 0.000 1.325 345 F HN 0.333 nan 8.300 nan 0.000 0.453 346 I N 2.162 122.694 120.570 -0.062 0.000 2.390 346 I HA 0.206 4.376 4.170 0.000 0.000 0.283 346 I C 0.986 177.176 176.117 0.121 0.000 1.016 346 I CA -0.457 60.815 61.300 -0.047 0.000 1.151 346 I CB 2.051 40.048 38.000 -0.004 0.000 1.293 346 I HN 0.954 nan 8.210 nan 0.000 0.458 347 T N 3.926 118.554 114.554 0.124 0.000 2.665 347 T HA -0.153 4.197 4.350 0.000 0.000 0.268 347 T C 1.142 176.021 174.700 0.299 0.000 1.035 347 T CA 1.246 63.548 62.100 0.335 0.000 1.151 347 T CB -0.171 68.875 68.868 0.296 0.000 0.862 347 T HN 0.508 nan 8.240 nan 0.000 0.438 348 L N 0.863 122.167 121.223 0.134 0.000 2.848 348 L HA 0.524 4.865 4.340 0.000 0.000 0.240 348 L C 2.596 179.627 176.870 0.269 0.000 1.232 348 L CA -0.005 54.900 54.840 0.109 0.000 1.031 348 L CB -0.574 41.365 42.059 -0.201 0.000 1.338 348 L HN 0.317 nan 8.230 nan 0.000 0.509 349 A N 0.898 123.867 122.820 0.248 0.000 1.902 349 A HA -0.102 4.218 4.320 0.000 0.000 0.217 349 A C 2.333 180.055 177.584 0.230 0.000 1.181 349 A CA 1.911 54.086 52.037 0.229 0.000 0.623 349 A CB -0.652 18.445 19.000 0.162 0.000 0.818 349 A HN 0.471 nan 8.150 nan 0.000 0.443 350 G N -1.349 107.589 108.800 0.229 0.000 2.402 350 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 350 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 350 G C 1.458 176.482 174.900 0.208 0.000 1.162 350 G CA 1.031 46.251 45.100 0.200 0.000 0.777 350 G HN 0.519 nan 8.290 nan 0.000 0.539 351 F N 1.247 121.243 119.950 0.078 0.000 2.126 351 F HA -0.156 4.371 4.527 0.000 0.000 0.299 351 F C 2.664 178.431 175.800 -0.057 0.000 1.096 351 F CA 2.035 60.048 58.000 0.021 0.000 1.255 351 F CB -0.162 38.833 39.000 -0.008 0.000 0.997 351 F HN 0.184 nan 8.300 nan 0.000 0.479 352 H N -0.228 118.941 119.070 0.165 0.000 2.363 352 H HA 0.058 4.614 4.556 0.000 0.000 0.301 352 H C 2.412 177.763 175.328 0.040 0.000 1.074 352 H CA 1.260 57.329 56.048 0.035 0.000 1.354 352 H CB -0.843 28.987 29.762 0.113 0.000 1.397 352 H HN 0.412 nan 8.280 nan 0.000 0.516 353 A N 1.199 124.127 122.820 0.181 0.000 1.902 353 A HA -0.105 4.215 4.320 0.000 0.000 0.217 353 A C 2.603 180.250 177.584 0.106 0.000 1.181 353 A CA 1.166 53.297 52.037 0.155 0.000 0.623 353 A CB -0.827 18.250 19.000 0.128 0.000 0.818 353 A HN 0.361 nan 8.150 nan 0.000 0.443 354 L N -0.422 120.828 121.223 0.045 0.000 2.005 354 L HA -0.166 4.174 4.340 0.000 0.000 0.207 354 L C 2.263 179.106 176.870 -0.044 0.000 1.072 354 L CA 1.691 56.534 54.840 0.005 0.000 0.744 354 L CB -0.442 41.622 42.059 0.008 0.000 0.895 354 L HN 0.390 nan 8.230 nan 0.000 0.433 355 N N -0.911 117.696 118.700 -0.155 0.000 2.084 355 N HA -0.260 4.480 4.740 0.000 0.000 0.190 355 N C 1.842 177.351 175.510 -0.001 0.000 1.030 355 N CA 1.798 54.752 53.050 -0.161 0.000 0.849 355 N CB -0.359 37.861 38.487 -0.445 0.000 1.012 355 N HN 0.415 nan 8.380 nan 0.000 0.423 356 Y N 2.497 122.782 120.300 -0.026 0.000 2.145 356 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 356 Y C 2.780 178.738 175.900 0.096 0.000 1.145 356 Y CA 1.886 60.022 58.100 0.061 0.000 1.148 356 Y CB -0.599 37.890 38.460 0.048 0.000 0.981 356 Y HN 0.092 nan 8.280 nan 0.000 0.507 357 S N -0.282 115.362 115.700 -0.093 0.000 2.383 357 S HA -0.272 4.198 4.470 0.000 0.000 0.229 357 S C 2.005 176.502 174.600 -0.172 0.000 1.030 357 S CA 1.587 59.688 58.200 -0.165 0.000 1.002 357 S CB -0.739 62.454 63.200 -0.012 0.000 0.829 357 S HN 0.524 nan 8.310 nan 0.000 0.467 358 M N 1.135 120.679 119.600 -0.093 0.000 2.156 358 M HA 0.220 4.700 4.480 0.000 0.000 0.264 358 M C 1.726 177.976 176.300 -0.084 0.000 1.067 358 M CA 0.908 56.163 55.300 -0.074 0.000 1.131 358 M CB -1.107 31.473 32.600 -0.034 0.000 1.368 358 M HN 0.366 nan 8.290 nan 0.000 0.416 359 F N 0.651 120.504 119.950 -0.161 0.000 2.095 359 F HA -0.223 4.304 4.527 0.000 0.000 0.298 359 F C 1.911 177.629 175.800 -0.137 0.000 1.104 359 F CA 2.447 60.377 58.000 -0.116 0.000 1.232 359 F CB -0.685 38.249 39.000 -0.111 0.000 0.987 359 F HN 0.330 nan 8.300 nan 0.000 0.475 360 D N 0.021 120.246 120.400 -0.292 0.000 2.097 360 D HA -0.208 4.432 4.640 0.000 0.000 0.195 360 D C 2.147 178.330 176.300 -0.196 0.000 0.989 360 D CA 1.453 55.272 54.000 -0.303 0.000 0.827 360 D CB -0.319 40.174 40.800 -0.512 0.000 0.966 360 D HN 0.300 nan 8.370 nan 0.000 0.456 361 L N 0.396 121.511 121.223 -0.178 0.000 2.017 361 L HA 0.026 4.367 4.340 0.000 0.000 0.208 361 L C 2.153 178.975 176.870 -0.080 0.000 1.073 361 L CA 2.222 57.003 54.840 -0.099 0.000 0.745 361 L CB -1.025 40.978 42.059 -0.093 0.000 0.894 361 L HN 0.076 nan 8.230 nan 0.000 0.432 362 A N -1.533 121.202 122.820 -0.141 0.000 1.933 362 A HA -0.275 4.045 4.320 0.000 0.000 0.218 362 A C 2.307 179.821 177.584 -0.118 0.000 1.175 362 A CA 1.770 53.746 52.037 -0.102 0.000 0.628 362 A CB -1.197 17.724 19.000 -0.131 0.000 0.814 362 A HN 0.654 nan 8.150 nan 0.000 0.444 363 Y N 0.701 120.750 120.300 -0.418 0.000 2.145 363 Y HA -0.053 4.497 4.550 0.000 0.000 0.286 363 Y C 2.459 178.260 175.900 -0.166 0.000 1.145 363 Y CA 1.583 59.443 58.100 -0.400 0.000 1.148 363 Y CB -0.675 37.375 38.460 -0.683 0.000 0.981 363 Y HN 0.238 nan 8.280 nan 0.000 0.507 364 G N -1.294 107.528 108.800 0.037 0.000 2.422 364 G HA2 -0.346 3.614 3.960 0.000 0.000 0.218 364 G HA3 -0.346 3.614 3.960 0.000 0.000 0.218 364 G C 1.520 176.427 174.900 0.011 0.000 1.146 364 G CA 0.972 46.095 45.100 0.038 0.000 0.769 364 G HN 0.563 nan 8.290 nan 0.000 0.547 365 Y N 1.910 122.144 120.300 -0.111 0.000 2.200 365 Y HA 0.126 4.676 4.550 0.000 0.000 0.290 365 Y C 2.867 178.685 175.900 -0.136 0.000 1.137 365 Y CA 1.049 59.092 58.100 -0.094 0.000 1.163 365 Y CB -0.330 38.085 38.460 -0.074 0.000 0.988 365 Y HN 0.232 nan 8.280 nan 0.000 0.518 366 A N -0.021 122.725 122.820 -0.124 0.000 1.972 366 A HA -0.188 4.133 4.320 0.000 0.000 0.219 366 A C 2.033 179.447 177.584 -0.283 0.000 1.169 366 A CA 1.793 53.685 52.037 -0.241 0.000 0.635 366 A CB -0.405 18.444 19.000 -0.253 0.000 0.810 366 A HN 0.544 nan 8.150 nan 0.000 0.446 367 Q N -0.650 118.972 119.800 -0.298 0.000 2.134 367 Q HA 0.001 4.341 4.340 0.000 0.000 0.195 367 Q C 0.551 176.456 176.000 -0.159 0.000 0.958 367 Q CA 1.518 57.176 55.803 -0.241 0.000 0.840 367 Q CB -0.340 28.245 28.738 -0.254 0.000 0.918 367 Q HN 0.859 nan 8.270 nan 0.000 0.467 368 N N -0.348 118.276 118.700 -0.127 0.000 2.241 368 N HA 0.092 4.832 4.740 0.000 0.000 0.238 368 N C -0.481 174.977 175.510 -0.087 0.000 1.244 368 N CA -0.112 52.888 53.050 -0.084 0.000 0.880 368 N CB 1.010 39.479 38.487 -0.030 0.000 1.179 368 N HN -0.050 nan 8.380 nan 0.000 0.513 369 Q N -0.169 119.515 119.800 -0.194 0.000 1.932 369 Q HA -0.309 4.031 4.340 0.000 0.000 0.407 369 Q C 1.116 177.166 176.000 0.083 0.000 0.787 369 Q CA 1.803 57.445 55.803 -0.267 0.000 0.852 369 Q CB -0.942 27.627 28.738 -0.281 0.000 3.472 369 Q HN 0.129 nan 8.270 nan 0.000 0.793 370 M N -0.059 119.599 119.600 0.095 0.000 2.260 370 M HA -0.124 4.356 4.480 0.000 0.000 0.261 370 M C 1.963 178.361 176.300 0.164 0.000 1.066 370 M CA 2.106 57.516 55.300 0.183 0.000 1.082 370 M CB -1.321 31.353 32.600 0.124 0.000 1.388 370 M HN 0.452 nan 8.290 nan 0.000 0.419 371 S N 1.049 116.806 115.700 0.095 0.000 2.370 371 S HA -0.119 4.352 4.470 0.000 0.000 0.226 371 S C 2.120 176.762 174.600 0.071 0.000 1.033 371 S CA 1.433 59.673 58.200 0.067 0.000 1.011 371 S CB -0.400 62.821 63.200 0.036 0.000 0.852 371 S HN 0.620 nan 8.310 nan 0.000 0.457 372 A N 0.378 123.259 122.820 0.103 0.000 1.898 372 A HA -0.101 4.219 4.320 0.000 0.000 0.216 372 A C 1.980 179.610 177.584 0.076 0.000 1.181 372 A CA 1.508 53.599 52.037 0.090 0.000 0.620 372 A CB -0.870 18.206 19.000 0.127 0.000 0.819 372 A HN 0.576 nan 8.150 nan 0.000 0.442 373 Y N 0.597 120.913 120.300 0.027 0.000 2.200 373 Y HA -0.131 4.419 4.550 0.000 0.000 0.290 373 Y C 2.304 178.176 175.900 -0.047 0.000 1.137 373 Y CA 1.654 59.731 58.100 -0.037 0.000 1.163 373 Y CB -0.378 38.056 38.460 -0.043 0.000 0.988 373 Y HN 0.051 nan 8.280 nan 0.000 0.518 374 V N 0.708 120.586 119.914 -0.060 0.000 2.392 374 V HA -0.324 3.796 4.120 0.000 0.000 0.249 374 V C 2.195 178.179 176.094 -0.184 0.000 1.059 374 V CA 2.297 64.520 62.300 -0.130 0.000 1.051 374 V CB -0.617 31.215 31.823 0.015 0.000 0.658 374 V HN 0.435 nan 8.190 nan 0.000 0.455 375 E N -0.386 119.739 120.200 -0.125 0.000 2.077 375 E HA -0.252 4.098 4.350 0.000 0.000 0.193 375 E C 2.120 178.612 176.600 -0.180 0.000 0.989 375 E CA 1.507 57.843 56.400 -0.108 0.000 0.800 375 E CB -0.192 29.476 29.700 -0.054 0.000 0.746 375 E HN 0.484 nan 8.360 nan 0.000 0.452 376 L N 1.097 122.160 121.223 -0.267 0.000 2.027 376 L HA -0.188 4.152 4.340 0.000 0.000 0.206 376 L C 2.370 178.981 176.870 -0.431 0.000 1.074 376 L CA 1.840 56.495 54.840 -0.308 0.000 0.745 376 L CB -0.537 41.330 42.059 -0.319 0.000 0.898 376 L HN 0.053 nan 8.230 nan 0.000 0.433 377 Q N -0.747 118.661 119.800 -0.654 0.000 2.096 377 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 377 Q C 1.979 177.550 176.000 -0.714 0.000 0.982 377 Q CA 1.905 57.250 55.803 -0.763 0.000 0.850 377 Q CB -0.053 28.206 28.738 -0.800 0.000 0.901 377 Q HN 0.560 nan 8.270 nan 0.000 0.422 378 E N 0.329 120.313 120.200 -0.361 0.000 2.110 378 E HA -0.166 4.184 4.350 0.000 0.000 0.193 378 E C 2.035 178.582 176.600 -0.088 0.000 0.988 378 E CA 0.927 57.266 56.400 -0.102 0.000 0.804 378 E CB -0.109 29.591 29.700 0.000 0.000 0.745 378 E HN 0.389 nan 8.360 nan 0.000 0.458 379 R N 0.650 121.059 120.500 -0.151 0.000 2.096 379 R HA -0.101 4.240 4.340 0.000 0.000 0.235 379 R C 2.287 178.493 176.300 -0.156 0.000 1.127 379 R CA 1.110 57.136 56.100 -0.124 0.000 0.968 379 R CB -0.080 30.136 30.300 -0.139 0.000 0.861 379 R HN 0.260 nan 8.270 nan 0.000 0.440 380 E N -0.225 119.832 120.200 -0.239 0.000 2.077 380 E HA -0.171 4.180 4.350 0.000 0.000 0.193 380 E C 1.735 178.365 176.600 0.050 0.000 0.989 380 E CA 1.088 57.375 56.400 -0.189 0.000 0.800 380 E CB -0.087 29.524 29.700 -0.148 0.000 0.746 380 E HN 0.197 nan 8.360 nan 0.000 0.452 381 F N 0.929 120.901 119.950 0.037 0.000 2.126 381 F HA -0.159 4.368 4.527 0.000 0.000 0.299 381 F C 2.433 178.258 175.800 0.042 0.000 1.096 381 F CA 1.012 59.044 58.000 0.054 0.000 1.255 381 F CB -1.092 37.922 39.000 0.024 0.000 0.997 381 F HN 0.002 nan 8.300 nan 0.000 0.479 382 A N -0.150 122.784 122.820 0.189 0.000 1.969 382 A HA 0.024 4.344 4.320 0.000 0.000 0.218 382 A C 2.383 180.009 177.584 0.071 0.000 1.169 382 A CA 1.515 53.612 52.037 0.100 0.000 0.635 382 A CB -1.178 17.850 19.000 0.047 0.000 0.810 382 A HN 0.274 nan 8.150 nan 0.000 0.445 383 A N -0.262 122.580 122.820 0.037 0.000 2.121 383 A HA -0.073 4.247 4.320 0.000 0.000 0.218 383 A C 1.733 179.409 177.584 0.153 0.000 1.154 383 A CA 1.287 53.333 52.037 0.015 0.000 0.679 383 A CB -0.445 18.422 19.000 -0.221 0.000 0.795 383 A HN 0.650 nan 8.150 nan 0.000 0.458 384 E N 0.158 120.489 120.200 0.218 0.000 2.160 384 E HA -0.222 4.129 4.350 0.000 0.000 0.195 384 E C 1.692 178.377 176.600 0.140 0.000 0.991 384 E CA 1.392 57.925 56.400 0.222 0.000 0.810 384 E CB -0.173 29.654 29.700 0.212 0.000 0.742 384 E HN 0.777 nan 8.360 nan 0.000 0.466 385 E N 0.420 120.682 120.200 0.105 0.000 2.204 385 E HA -0.156 4.194 4.350 0.000 0.000 0.195 385 E C 1.686 178.325 176.600 0.065 0.000 0.990 385 E CA 0.662 57.105 56.400 0.070 0.000 0.821 385 E CB -0.051 29.679 29.700 0.051 0.000 0.750 385 E HN 0.156 nan 8.360 nan 0.000 0.477 386 R N -0.507 120.039 120.500 0.076 0.000 2.317 386 R HA 0.104 4.444 4.340 0.000 0.000 0.208 386 R C 0.899 177.252 176.300 0.088 0.000 0.914 386 R CA 0.502 56.641 56.100 0.065 0.000 1.060 386 R CB 0.725 31.054 30.300 0.048 0.000 1.015 386 R HN 0.271 nan 8.270 nan 0.000 0.498 387 G N 0.300 109.171 108.800 0.118 0.000 2.179 387 G HA2 -0.310 3.650 3.960 0.000 0.000 0.220 387 G HA3 -0.310 3.650 3.960 0.000 0.000 0.220 387 G C -0.251 174.758 174.900 0.182 0.000 0.990 387 G CA -0.390 44.786 45.100 0.126 0.000 0.646 387 G HN 0.362 nan 8.290 nan 0.000 0.517 388 Y N 2.479 122.821 120.300 0.070 0.000 2.620 388 Y HA 0.389 4.939 4.550 0.000 0.000 0.330 388 Y C 1.711 177.665 175.900 0.090 0.000 1.186 388 Y CA 1.434 59.580 58.100 0.078 0.000 1.467 388 Y CB 1.165 39.663 38.460 0.063 0.000 1.262 388 Y HN 0.308 nan 8.280 nan 0.000 0.550 389 T N 0.908 115.245 114.554 -0.363 0.000 3.004 389 T HA 0.268 4.619 4.350 0.000 0.000 0.266 389 T C 1.525 175.989 174.700 -0.393 0.000 0.986 389 T CA 0.236 62.183 62.100 -0.255 0.000 0.902 389 T CB -0.068 68.746 68.868 -0.091 0.000 1.118 389 T HN 0.603 nan 8.240 nan 0.000 0.522 390 A N 2.378 124.685 122.820 -0.856 0.000 2.178 390 A HA 0.028 4.348 4.320 0.000 0.000 0.218 390 A C 2.479 179.964 177.584 -0.165 0.000 1.157 390 A CA 1.691 53.441 52.037 -0.478 0.000 0.689 390 A CB -1.329 17.409 19.000 -0.438 0.000 0.787 390 A HN 0.713 nan 8.150 nan 0.000 0.465 391 T N -1.702 112.787 114.554 -0.110 0.000 2.881 391 T HA -0.065 4.285 4.350 0.000 0.000 0.270 391 T C 0.938 175.737 174.700 0.166 0.000 1.068 391 T CA 1.180 63.348 62.100 0.113 0.000 1.131 391 T CB -0.335 68.689 68.868 0.259 0.000 0.871 391 T HN 0.458 nan 8.240 nan 0.000 0.479 392 K N 2.513 122.981 120.400 0.113 0.000 2.222 392 K HA 0.138 4.458 4.320 0.000 0.000 0.243 392 K C 1.210 177.891 176.600 0.135 0.000 1.160 392 K CA -0.388 55.992 56.287 0.156 0.000 1.090 392 K CB 0.180 32.722 32.500 0.071 0.000 1.694 392 K HN 0.538 nan 8.250 nan 0.000 0.361 393 H N 0.931 120.006 119.070 0.008 0.000 2.352 393 H HA -0.144 4.413 4.556 0.000 0.000 0.299 393 H C 1.054 176.382 175.328 -0.000 0.000 1.097 393 H CA 1.174 57.221 56.048 -0.002 0.000 1.311 393 H CB 0.159 29.931 29.762 0.017 0.000 1.377 393 H HN 0.383 nan 8.280 nan 0.000 0.504 394 Q N 1.104 120.527 119.800 -0.629 0.000 2.050 394 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 394 Q C 2.606 178.517 176.000 -0.148 0.000 0.980 394 Q CA 1.328 56.895 55.803 -0.392 0.000 0.840 394 Q CB -0.403 28.113 28.738 -0.369 0.000 0.898 394 Q HN 0.576 nan 8.270 nan 0.000 0.424 395 R N 0.951 121.389 120.500 -0.103 0.000 2.083 395 R HA -0.207 4.133 4.340 0.000 0.000 0.237 395 R C 2.021 178.293 176.300 -0.047 0.000 1.137 395 R CA 1.787 57.861 56.100 -0.045 0.000 0.951 395 R CB -0.082 30.202 30.300 -0.026 0.000 0.851 395 R HN 0.127 nan 8.270 nan 0.000 0.434 396 E N 0.195 120.362 120.200 -0.055 0.000 2.118 396 E HA -0.143 4.207 4.350 0.000 0.000 0.195 396 E C 1.541 178.105 176.600 -0.060 0.000 0.992 396 E CA 1.673 58.034 56.400 -0.066 0.000 0.804 396 E CB 0.091 29.759 29.700 -0.055 0.000 0.741 396 E HN 0.388 nan 8.360 nan 0.000 0.458 397 V N -3.574 116.318 119.914 -0.037 0.000 3.514 397 V HA 0.498 4.618 4.120 0.000 0.000 0.301 397 V C 1.181 177.296 176.094 0.035 0.000 1.346 397 V CA 0.396 62.686 62.300 -0.017 0.000 1.156 397 V CB -0.149 31.663 31.823 -0.018 0.000 1.029 397 V HN 0.286 nan 8.190 nan 0.000 0.428 398 G N -0.241 108.589 108.800 0.049 0.000 2.144 398 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 398 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 398 G C 0.953 176.021 174.900 0.281 0.000 0.988 398 G CA 0.267 45.474 45.100 0.178 0.000 0.659 398 G HN 1.284 nan 8.290 nan 0.000 0.522 399 A N 0.150 123.049 122.820 0.132 0.000 1.940 399 A HA 0.286 4.606 4.320 0.000 0.000 0.219 399 A C 2.705 180.362 177.584 0.122 0.000 1.176 399 A CA 2.411 54.518 52.037 0.116 0.000 0.631 399 A CB -0.793 18.208 19.000 0.002 0.000 0.814 399 A HN 1.605 nan 8.150 nan 0.000 0.446 400 G N -2.146 106.705 108.800 0.085 0.000 2.421 400 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 400 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 400 G C 1.512 176.447 174.900 0.059 0.000 1.143 400 G CA 1.120 46.254 45.100 0.056 0.000 0.784 400 G HN 0.571 nan 8.290 nan 0.000 0.541 401 Y N 0.600 120.874 120.300 -0.044 0.000 2.200 401 Y HA 0.014 4.564 4.550 0.000 0.000 0.290 401 Y C 2.257 178.012 175.900 -0.242 0.000 1.137 401 Y CA 1.278 59.284 58.100 -0.156 0.000 1.163 401 Y CB -0.229 38.101 38.460 -0.216 0.000 0.988 401 Y HN 0.161 nan 8.280 nan 0.000 0.518 402 F N 0.404 120.355 119.950 0.001 0.000 2.259 402 F HA -0.144 4.383 4.527 0.000 0.000 0.298 402 F C 2.083 177.821 175.800 -0.104 0.000 1.088 402 F CA 1.504 59.458 58.000 -0.076 0.000 1.358 402 F CB -0.393 38.611 39.000 0.007 0.000 1.040 402 F HN 0.049 nan 8.300 nan 0.000 0.505 403 D N -0.258 120.174 120.400 0.054 0.000 2.144 403 D HA -0.156 4.484 4.640 0.000 0.000 0.199 403 D C 2.296 178.553 176.300 -0.070 0.000 0.984 403 D CA 0.860 54.862 54.000 0.005 0.000 0.834 403 D CB -0.317 40.489 40.800 0.009 0.000 0.955 403 D HN 0.182 nan 8.370 nan 0.000 0.465 404 R N 0.387 120.800 120.500 -0.145 0.000 2.092 404 R HA -0.033 4.307 4.340 0.000 0.000 0.231 404 R C 2.338 178.498 176.300 -0.234 0.000 1.119 404 R CA 0.702 56.689 56.100 -0.188 0.000 0.970 404 R CB -0.203 29.958 30.300 -0.233 0.000 0.864 404 R HN 0.143 nan 8.270 nan 0.000 0.440 405 I N 0.800 121.165 120.570 -0.342 0.000 2.179 405 I HA -0.256 3.914 4.170 0.000 0.000 0.242 405 I C 2.563 178.603 176.117 -0.129 0.000 1.088 405 I CA 1.336 62.466 61.300 -0.283 0.000 1.357 405 I CB -0.438 37.354 38.000 -0.346 0.000 1.051 405 I HN 0.305 nan 8.210 nan 0.000 0.409 406 A N 0.312 123.088 122.820 -0.074 0.000 1.908 406 A HA -0.225 4.095 4.320 0.000 0.000 0.218 406 A C 2.372 179.932 177.584 -0.040 0.000 1.181 406 A CA 2.565 54.585 52.037 -0.030 0.000 0.627 406 A CB -1.109 17.890 19.000 -0.001 0.000 0.818 406 A HN 0.404 nan 8.150 nan 0.000 0.445 407 T N -0.392 114.130 114.554 -0.054 0.000 2.777 407 T HA -0.100 4.250 4.350 0.000 0.000 0.266 407 T C 2.011 176.680 174.700 -0.052 0.000 1.040 407 T CA 1.839 63.910 62.100 -0.048 0.000 1.141 407 T CB -0.504 68.333 68.868 -0.051 0.000 0.868 407 T HN 0.567 nan 8.240 nan 0.000 0.444 408 T N 1.861 116.371 114.554 -0.074 0.000 2.746 408 T HA -0.074 4.276 4.350 0.000 0.000 0.267 408 T C 2.133 176.802 174.700 -0.051 0.000 1.039 408 T CA 0.940 62.998 62.100 -0.070 0.000 1.142 408 T CB -0.491 68.319 68.868 -0.098 0.000 0.866 408 T HN 0.152 nan 8.240 nan 0.000 0.444 409 V N 1.428 121.312 119.914 -0.049 0.000 2.667 409 V HA -0.036 4.084 4.120 0.000 0.000 0.252 409 V C 1.009 177.088 176.094 -0.024 0.000 1.065 409 V CA 0.820 63.100 62.300 -0.033 0.000 1.083 409 V CB -0.399 31.408 31.823 -0.027 0.000 0.692 409 V HN 0.452 nan 8.190 nan 0.000 0.468 410 D N 0.961 121.347 120.400 -0.025 0.000 2.344 410 D HA 0.078 4.718 4.640 0.000 0.000 0.253 410 D C -1.126 175.163 176.300 -0.018 0.000 1.255 410 D CA -2.216 51.773 54.000 -0.018 0.000 0.894 410 D CB 1.479 42.269 40.800 -0.017 0.000 1.067 410 D HN 0.166 nan 8.370 nan 0.000 0.492 411 P HA -0.093 nan 4.420 nan 0.000 0.223 411 P C 0.201 177.494 177.300 -0.012 0.000 1.151 411 P CA 0.799 63.891 63.100 -0.014 0.000 0.787 411 P CB 0.217 31.910 31.700 -0.011 0.000 0.788 412 N N -0.695 117.999 118.700 -0.011 0.000 2.449 412 N HA 0.067 4.807 4.740 0.000 0.000 0.191 412 N C -0.201 175.303 175.510 -0.011 0.000 1.161 412 N CA -0.055 52.989 53.050 -0.010 0.000 0.863 412 N CB 0.147 38.629 38.487 -0.008 0.000 0.980 412 N HN 0.047 nan 8.380 nan 0.000 0.458 413 S N -0.092 115.600 115.700 -0.014 0.000 2.536 413 S HA 0.385 4.855 4.470 0.000 0.000 0.287 413 S C -0.393 174.196 174.600 -0.018 0.000 1.101 413 S CA -0.952 57.239 58.200 -0.015 0.000 0.950 413 S CB 1.976 65.166 63.200 -0.017 0.000 1.056 413 S HN 0.176 nan 8.310 nan 0.000 0.481 414 S N 1.011 116.701 115.700 -0.017 0.000 2.549 414 S HA 0.769 5.239 4.470 0.000 0.000 0.297 414 S C 0.051 174.637 174.600 -0.023 0.000 1.115 414 S CA -0.802 57.387 58.200 -0.019 0.000 1.059 414 S CB 1.162 64.354 63.200 -0.015 0.000 1.046 414 S HN 0.754 nan 8.310 nan 0.000 0.506 415 T N -0.684 113.854 114.554 -0.027 0.000 2.918 415 T HA 0.588 4.938 4.350 0.000 0.000 0.283 415 T C 0.318 175.004 174.700 -0.023 0.000 1.001 415 T CA -0.598 61.483 62.100 -0.032 0.000 1.041 415 T CB 0.698 69.540 68.868 -0.043 0.000 1.028 415 T HN 0.899 nan 8.240 nan 0.000 0.511 416 T N -0.097 114.444 114.554 -0.021 0.000 2.817 416 T HA 0.610 4.960 4.350 0.000 0.000 0.293 416 T C 0.491 175.183 174.700 -0.012 0.000 0.964 416 T CA -0.789 61.303 62.100 -0.013 0.000 1.085 416 T CB 0.448 69.310 68.868 -0.010 0.000 0.921 416 T HN 1.038 nan 8.240 nan 0.000 0.502 417 A N 4.349 127.164 122.820 -0.008 0.000 2.445 417 A HA 0.558 4.879 4.320 0.000 0.000 0.242 417 A C 0.562 178.145 177.584 -0.001 0.000 1.075 417 A CA -0.655 51.379 52.037 -0.006 0.000 0.777 417 A CB -0.077 18.920 19.000 -0.004 0.000 1.013 417 A HN 0.935 nan 8.150 nan 0.000 0.493 418 L N 0.000 121.224 121.223 0.002 0.000 2.949 418 L HA 0.000 4.340 4.340 0.000 0.000 0.249 418 L CA 0.000 54.845 54.840 0.008 0.000 0.813 418 L CB 0.000 42.066 42.059 0.011 0.000 0.961 418 L HN 0.000 nan 8.230 nan 0.000 0.502