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 1m05_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFDT AMSRPGRGEP RFISVGYVDD TQFVRFDSDA XXXXXXXXAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTDRESLRN LRGYYNQSEA GSHTLQSMYG DATA SEQUENCE cDVGPDGRLL RGHNQYAYDG KDYIALNEDL RSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGTcVEWLRR YLENGKDTLE RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEPS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.787 174.900 -0.189 0.000 0.946 1 G CA 0.000 45.036 45.100 -0.106 0.000 0.502 2 S N 0.431 115.988 115.700 -0.238 0.000 2.610 2 S HA 0.776 5.247 4.470 0.002 0.000 0.273 2 S C -0.276 174.059 174.600 -0.443 0.000 1.274 2 S CA -0.397 57.682 58.200 -0.201 0.000 1.023 2 S CB 1.630 64.775 63.200 -0.092 0.000 0.962 2 S HN 0.290 nan 8.310 nan 0.000 0.523 3 H N -0.008 119.078 119.070 0.025 0.000 2.908 3 H HA 0.757 5.314 4.556 0.002 0.000 0.350 3 H C -0.541 174.828 175.328 0.070 0.000 1.217 3 H CA -0.623 55.451 56.048 0.043 0.000 1.168 3 H CB 1.902 31.686 29.762 0.037 0.000 1.891 3 H HN 0.906 nan 8.280 nan 0.000 0.566 4 S N 0.399 116.246 115.700 0.245 0.000 2.570 4 S HA 0.566 5.037 4.470 0.002 0.000 0.270 4 S C -0.923 173.820 174.600 0.239 0.000 1.149 4 S CA -0.966 57.357 58.200 0.206 0.000 0.837 4 S CB 2.652 65.945 63.200 0.155 0.000 1.124 4 S HN 0.607 nan 8.310 nan 0.000 0.465 5 M N 1.819 121.568 119.600 0.247 0.000 2.326 5 M HA 0.766 5.248 4.480 0.002 0.000 0.306 5 M C -1.375 175.071 176.300 0.244 0.000 1.054 5 M CA -0.354 55.122 55.300 0.293 0.000 0.922 5 M CB 1.796 34.603 32.600 0.345 0.000 1.632 5 M HN 0.887 nan 8.290 nan 0.000 0.436 6 R N 2.799 123.423 120.500 0.206 0.000 2.604 6 R HA 0.539 4.880 4.340 0.002 0.000 0.281 6 R C -2.418 173.872 176.300 -0.016 0.000 1.020 6 R CA -0.322 55.830 56.100 0.087 0.000 0.899 6 R CB 1.551 31.917 30.300 0.109 0.000 1.205 6 R HN 0.705 nan 8.270 nan 0.000 0.450 7 Y N 3.035 123.210 120.300 -0.208 0.000 2.387 7 Y HA 0.499 5.051 4.550 0.002 0.000 0.336 7 Y C -0.571 175.240 175.900 -0.148 0.000 1.067 7 Y CA -0.295 57.704 58.100 -0.168 0.000 1.114 7 Y CB 1.478 39.544 38.460 -0.657 0.000 1.208 7 Y HN 0.444 nan 8.280 nan 0.000 0.458 8 F N 2.808 122.867 119.950 0.182 0.000 2.434 8 F HA 0.334 4.862 4.527 0.002 0.000 0.355 8 F C -0.706 175.225 175.800 0.218 0.000 1.115 8 F CA -0.948 57.162 58.000 0.183 0.000 1.010 8 F CB 0.976 40.101 39.000 0.207 0.000 1.234 8 F HN 0.415 nan 8.300 nan 0.000 0.439 9 D N 1.742 122.335 120.400 0.321 0.000 2.185 9 D HA 0.548 5.189 4.640 0.002 0.000 0.247 9 D C -0.404 176.065 176.300 0.282 0.000 1.027 9 D CA -0.330 53.862 54.000 0.320 0.000 0.861 9 D CB 2.148 43.138 40.800 0.316 0.000 1.202 9 D HN 0.278 nan 8.370 nan 0.000 0.453 10 T N 0.292 115.023 114.554 0.294 0.000 2.912 10 T HA 0.793 5.144 4.350 0.002 0.000 0.299 10 T C -1.093 173.762 174.700 0.260 0.000 1.052 10 T CA -0.749 61.497 62.100 0.244 0.000 0.996 10 T CB 1.859 70.845 68.868 0.196 0.000 1.070 10 T HN 0.381 nan 8.240 nan 0.000 0.465 11 A N 3.221 126.157 122.820 0.194 0.000 2.446 11 A HA 0.760 5.081 4.320 0.002 0.000 0.282 11 A C -0.829 176.766 177.584 0.017 0.000 1.102 11 A CA -0.620 51.488 52.037 0.119 0.000 0.737 11 A CB 1.061 20.230 19.000 0.282 0.000 1.212 11 A HN 0.832 nan 8.150 nan 0.000 0.434 12 M N 3.717 123.248 119.600 -0.114 0.000 2.142 12 M HA 0.422 4.903 4.480 0.002 0.000 0.299 12 M C 0.052 176.273 176.300 -0.133 0.000 0.960 12 M CA -0.362 54.894 55.300 -0.074 0.000 0.920 12 M CB 1.556 34.126 32.600 -0.051 0.000 1.541 12 M HN 0.859 nan 8.290 nan 0.000 0.429 13 S N 5.098 120.760 115.700 -0.064 0.000 2.579 13 S HA 0.424 4.895 4.470 0.002 0.000 0.275 13 S C -0.117 174.443 174.600 -0.068 0.000 1.345 13 S CA -0.382 57.780 58.200 -0.064 0.000 1.031 13 S CB 0.803 64.013 63.200 0.017 0.000 0.892 13 S HN 0.890 nan 8.310 nan 0.000 0.529 14 R N 1.106 121.568 120.500 -0.064 0.000 2.674 14 R HA 0.286 4.627 4.340 0.002 0.000 0.270 14 R C -3.023 173.257 176.300 -0.033 0.000 1.492 14 R CA -1.558 54.510 56.100 -0.053 0.000 1.624 14 R CB 0.657 30.924 30.300 -0.056 0.000 1.307 14 R HN 0.463 nan 8.270 nan 0.000 0.683 15 P HA -0.076 nan 4.420 nan 0.000 0.261 15 P C 0.932 178.225 177.300 -0.011 0.000 1.173 15 P CA 1.309 64.404 63.100 -0.009 0.000 0.760 15 P CB 0.650 32.349 31.700 -0.002 0.000 0.783 16 G N 3.157 111.953 108.800 -0.005 0.000 2.189 16 G HA2 -0.340 3.621 3.960 0.002 0.000 0.267 16 G HA3 -0.340 3.621 3.960 0.002 0.000 0.267 16 G C 0.946 175.842 174.900 -0.007 0.000 0.975 16 G CA 0.286 45.383 45.100 -0.005 0.000 0.644 16 G HN 0.584 nan 8.290 nan 0.000 0.537 17 R N -0.588 119.906 120.500 -0.011 0.000 2.517 17 R HA 0.489 4.830 4.340 0.002 0.000 0.265 17 R C 1.095 177.390 176.300 -0.009 0.000 0.921 17 R CA 0.643 56.736 56.100 -0.011 0.000 1.054 17 R CB 1.237 31.526 30.300 -0.018 0.000 1.340 17 R HN 1.164 nan 8.270 nan 0.000 0.551 18 G N 0.492 109.287 108.800 -0.008 0.000 2.350 18 G HA2 -0.036 3.925 3.960 0.002 0.000 0.282 18 G HA3 -0.036 3.925 3.960 0.002 0.000 0.282 18 G C -1.594 173.303 174.900 -0.006 0.000 1.314 18 G CA -0.915 44.184 45.100 -0.002 0.000 0.915 18 G HN -0.110 nan 8.290 nan 0.000 0.499 19 E N 0.448 120.650 120.200 0.004 0.000 2.345 19 E HA 0.489 4.840 4.350 0.002 0.000 0.259 19 E C -2.149 174.401 176.600 -0.082 0.000 1.117 19 E CA -1.471 54.933 56.400 0.007 0.000 0.913 19 E CB 0.495 30.240 29.700 0.076 0.000 1.057 19 E HN 0.186 nan 8.360 nan 0.000 0.432 20 P HA 0.041 nan 4.420 nan 0.000 0.267 20 P C -0.299 176.569 177.300 -0.720 0.000 1.200 20 P CA -0.002 62.804 63.100 -0.491 0.000 0.772 20 P CB 0.441 31.731 31.700 -0.683 0.000 0.855 21 R N 2.927 123.123 120.500 -0.506 0.000 2.298 21 R HA 0.408 4.749 4.340 0.002 0.000 0.310 21 R C -1.281 174.782 176.300 -0.395 0.000 1.068 21 R CA 0.214 56.139 56.100 -0.292 0.000 0.957 21 R CB -0.629 29.606 30.300 -0.109 0.000 1.003 21 R HN 0.303 nan 8.270 nan 0.000 0.454 22 F N 5.500 125.550 119.950 0.167 0.000 2.495 22 F HA 0.576 5.105 4.527 0.003 0.000 0.327 22 F C -0.027 176.012 175.800 0.399 0.000 1.103 22 F CA -0.805 57.337 58.000 0.237 0.000 0.949 22 F CB 1.519 40.592 39.000 0.121 0.000 1.142 22 F HN 0.240 nan 8.300 nan 0.000 0.457 23 I N 1.435 122.343 120.570 0.564 0.000 2.802 23 I HA 0.478 4.649 4.170 0.002 0.000 0.298 23 I C -0.945 175.417 176.117 0.407 0.000 1.176 23 I CA -0.683 60.858 61.300 0.402 0.000 1.025 23 I CB 2.534 40.676 38.000 0.237 0.000 1.243 23 I HN 0.464 nan 8.210 nan 0.000 0.424 24 S N 3.701 119.553 115.700 0.254 0.000 2.720 24 S HA 0.672 5.143 4.470 0.002 0.000 0.278 24 S C -1.432 173.295 174.600 0.213 0.000 1.172 24 S CA -0.429 57.949 58.200 0.297 0.000 1.019 24 S CB 1.326 64.720 63.200 0.322 0.000 1.049 24 S HN 0.315 nan 8.310 nan 0.000 0.483 25 V N 4.031 124.077 119.914 0.220 0.000 2.444 25 V HA 0.769 4.890 4.120 0.002 0.000 0.294 25 V C 0.816 176.836 176.094 -0.124 0.000 1.022 25 V CA -0.488 61.791 62.300 -0.034 0.000 0.850 25 V CB 1.554 33.327 31.823 -0.084 0.000 0.992 25 V HN 0.926 nan 8.190 nan 0.000 0.426 26 G N 3.272 111.718 108.800 -0.590 0.000 2.356 26 G HA2 0.666 4.627 3.960 0.002 0.000 0.322 26 G HA3 0.666 4.627 3.960 0.002 0.000 0.322 26 G C -1.591 172.753 174.900 -0.926 0.000 1.125 26 G CA -0.253 44.214 45.100 -1.055 0.000 0.885 26 G HN 0.478 nan 8.290 nan 0.000 0.467 27 Y N 0.162 120.417 120.300 -0.074 0.000 2.545 27 Y HA 0.555 5.106 4.550 0.002 0.000 0.348 27 Y C -0.187 176.003 175.900 0.482 0.000 1.002 27 Y CA -0.986 57.280 58.100 0.278 0.000 1.039 27 Y CB 2.805 41.367 38.460 0.170 0.000 1.271 27 Y HN 0.353 nan 8.280 nan 0.000 0.467 28 V N 3.515 123.808 119.914 0.632 0.000 2.407 28 V HA 0.325 4.446 4.120 0.002 0.000 0.291 28 V C -0.408 175.926 176.094 0.400 0.000 1.018 28 V CA -0.748 61.796 62.300 0.408 0.000 0.842 28 V CB 0.851 32.815 31.823 0.235 0.000 0.996 28 V HN 0.974 nan 8.190 nan 0.000 0.426 29 D N 3.316 123.915 120.400 0.332 0.000 3.685 29 D HA -0.219 4.422 4.640 0.002 0.000 0.152 29 D C 0.449 176.921 176.300 0.288 0.000 0.966 29 D CA 1.683 55.848 54.000 0.276 0.000 1.085 29 D CB -0.310 40.681 40.800 0.317 0.000 0.521 29 D HN 0.686 nan 8.370 nan 0.000 0.543 30 D N 0.638 121.241 120.400 0.339 0.000 2.427 30 D HA 0.166 4.807 4.640 0.002 0.000 0.224 30 D C -0.344 176.331 176.300 0.627 0.000 1.157 30 D CA 0.374 54.607 54.000 0.388 0.000 0.828 30 D CB 0.227 41.185 40.800 0.262 0.000 0.974 30 D HN 0.034 nan 8.370 nan 0.000 0.498 31 T N 0.957 115.870 114.554 0.599 0.000 2.770 31 T HA 0.174 4.525 4.350 0.002 0.000 0.283 31 T C 0.039 174.996 174.700 0.428 0.000 0.988 31 T CA -0.550 61.843 62.100 0.489 0.000 0.957 31 T CB 2.322 71.458 68.868 0.447 0.000 0.930 31 T HN -0.005 nan 8.240 nan 0.000 0.443 32 Q N 2.895 122.804 119.800 0.183 0.000 2.313 32 Q HA 0.272 4.613 4.340 0.002 0.000 0.266 32 Q C -0.145 175.772 176.000 -0.138 0.000 0.989 32 Q CA -0.176 55.453 55.803 -0.290 0.000 0.890 32 Q CB 0.300 28.788 28.738 -0.416 0.000 1.200 32 Q HN 0.833 nan 8.270 nan 0.000 0.396 33 F N 2.490 122.255 119.950 -0.308 0.000 2.789 33 F HA 0.482 5.010 4.527 0.001 0.000 0.320 33 F C -0.625 174.973 175.800 -0.337 0.000 1.079 33 F CA -0.483 57.281 58.000 -0.394 0.000 1.205 33 F CB 0.722 39.423 39.000 -0.497 0.000 1.046 33 F HN 0.283 nan 8.300 nan 0.000 0.586 34 V N 1.303 120.681 119.914 -0.893 0.000 3.120 34 V HA 0.634 4.755 4.120 0.002 0.000 0.303 34 V C -1.634 174.142 176.094 -0.531 0.000 1.238 34 V CA -0.754 61.202 62.300 -0.574 0.000 1.008 34 V CB 2.412 33.983 31.823 -0.420 0.000 1.064 34 V HN 0.372 nan 8.190 nan 0.000 0.434 35 R N 4.323 124.523 120.500 -0.500 0.000 2.510 35 R HA 0.529 4.870 4.340 0.002 0.000 0.287 35 R C -2.369 173.572 176.300 -0.599 0.000 1.084 35 R CA -0.410 55.444 56.100 -0.410 0.000 0.934 35 R CB 1.548 31.663 30.300 -0.307 0.000 1.201 35 R HN 0.609 nan 8.270 nan 0.000 0.431 36 F N 2.436 122.170 119.950 -0.359 0.000 2.436 36 F HA 0.403 4.931 4.527 0.002 0.000 0.340 36 F C 0.130 175.591 175.800 -0.564 0.000 1.113 36 F CA -0.381 57.211 58.000 -0.679 0.000 1.022 36 F CB 1.785 39.916 39.000 -1.448 0.000 1.128 36 F HN 0.327 nan 8.300 nan 0.000 0.466 37 D N 0.675 120.988 120.400 -0.146 0.000 2.890 37 D HA 0.116 4.757 4.640 0.002 0.000 0.233 37 D C 0.546 177.009 176.300 0.272 0.000 1.306 37 D CA -0.194 53.872 54.000 0.110 0.000 0.929 37 D CB 1.968 42.791 40.800 0.038 0.000 1.512 37 D HN 0.477 nan 8.370 nan 0.000 0.568 38 S N 2.290 118.265 115.700 0.459 0.000 2.469 38 S HA -0.146 4.325 4.470 0.002 0.000 0.238 38 S C 0.863 175.597 174.600 0.224 0.000 0.998 38 S CA 0.900 59.343 58.200 0.405 0.000 0.957 38 S CB 0.120 63.616 63.200 0.494 0.000 0.764 38 S HN 0.359 nan 8.310 nan 0.000 0.514 39 D N 1.551 122.048 120.400 0.161 0.000 2.349 39 D HA 0.494 5.135 4.640 0.002 0.000 0.214 39 D C 0.897 177.233 176.300 0.060 0.000 1.063 39 D CA 0.454 54.508 54.000 0.091 0.000 0.847 39 D CB 0.366 41.205 40.800 0.064 0.000 0.933 39 D HN 0.589 nan 8.370 nan 0.000 0.513 50 P HA -0.144 nan 4.420 nan 0.000 0.216 50 P C 1.444 178.689 177.300 -0.091 0.000 1.150 50 P CA 1.998 65.004 63.100 -0.157 0.000 0.843 50 P CB -0.072 31.609 31.700 -0.032 0.000 0.787 51 W N -1.542 119.770 121.300 0.020 0.000 2.721 51 W HA 0.078 4.739 4.660 0.001 0.000 0.245 51 W C 1.126 177.661 176.519 0.027 0.000 1.276 51 W CA -0.003 57.353 57.345 0.019 0.000 1.342 51 W CB -1.192 28.269 29.460 0.002 0.000 1.135 51 W HN -0.030 nan 8.180 nan 0.000 0.654 52 I N 1.421 121.853 120.570 -0.229 0.000 3.462 52 I HA -0.018 4.153 4.170 0.002 0.000 0.290 52 I C 2.228 178.432 176.117 0.147 0.000 1.236 52 I CA 0.797 62.028 61.300 -0.115 0.000 1.418 52 I CB -0.187 37.630 38.000 -0.305 0.000 1.102 52 I HN -0.155 nan 8.210 nan 0.000 0.441 53 E N 0.433 120.691 120.200 0.097 0.000 2.204 53 E HA -0.276 4.075 4.350 0.002 0.000 0.195 53 E C 1.609 178.326 176.600 0.195 0.000 0.990 53 E CA 1.236 57.723 56.400 0.145 0.000 0.821 53 E CB -0.265 29.433 29.700 -0.004 0.000 0.750 53 E HN 0.695 nan 8.360 nan 0.000 0.477 54 Q N 1.104 120.997 119.800 0.155 0.000 2.482 54 Q HA 0.005 4.346 4.340 0.002 0.000 0.209 54 Q C 0.049 176.147 176.000 0.165 0.000 0.961 54 Q CA 0.399 56.289 55.803 0.146 0.000 0.945 54 Q CB 0.103 28.916 28.738 0.124 0.000 1.012 54 Q HN 0.035 nan 8.270 nan 0.000 0.515 55 E N 1.914 122.222 120.200 0.179 0.000 2.316 55 E HA 0.198 4.549 4.350 0.002 0.000 0.275 55 E C 0.323 177.094 176.600 0.284 0.000 1.029 55 E CA 0.273 56.716 56.400 0.071 0.000 0.871 55 E CB 1.001 30.379 29.700 -0.537 0.000 1.022 55 E HN 0.376 nan 8.360 nan 0.000 0.418 56 G N 3.355 112.305 108.800 0.250 0.000 2.712 56 G HA2 0.041 4.002 3.960 0.002 0.000 0.258 56 G HA3 0.041 4.002 3.960 0.002 0.000 0.258 56 G C -1.507 173.636 174.900 0.405 0.000 1.241 56 G CA -0.813 44.459 45.100 0.287 0.000 0.923 56 G HN 0.322 nan 8.290 nan 0.000 0.548 57 P HA -0.079 nan 4.420 nan 0.000 0.216 57 P C 1.584 179.064 177.300 0.300 0.000 1.150 57 P CA 1.203 64.499 63.100 0.326 0.000 0.837 57 P CB 0.248 32.069 31.700 0.202 0.000 0.786 58 E N -1.560 118.782 120.200 0.236 0.000 2.106 58 E HA -0.222 4.129 4.350 0.002 0.000 0.192 58 E C 1.924 178.619 176.600 0.158 0.000 0.984 58 E CA 0.838 57.344 56.400 0.177 0.000 0.806 58 E CB -0.440 29.355 29.700 0.157 0.000 0.750 58 E HN 0.224 nan 8.360 nan 0.000 0.458 59 Y N -0.427 119.901 120.300 0.047 0.000 2.165 59 Y HA -0.256 4.295 4.550 0.002 0.000 0.286 59 Y C 1.618 177.388 175.900 -0.217 0.000 1.155 59 Y CA 2.074 60.090 58.100 -0.140 0.000 1.164 59 Y CB -0.516 37.795 38.460 -0.248 0.000 0.978 59 Y HN 0.101 nan 8.280 nan 0.000 0.513 60 W N 0.663 122.131 121.300 0.281 0.000 2.453 60 W HA -0.091 4.570 4.660 0.002 0.000 0.289 60 W C 2.177 178.755 176.519 0.098 0.000 1.215 60 W CA 0.923 58.391 57.345 0.205 0.000 1.297 60 W CB -0.303 29.298 29.460 0.235 0.000 1.113 60 W HN 0.018 nan 8.180 nan 0.000 0.551 61 D N 0.107 120.666 120.400 0.264 0.000 2.097 61 D HA -0.162 4.479 4.640 0.002 0.000 0.195 61 D C 2.064 178.396 176.300 0.054 0.000 0.989 61 D CA 1.288 55.382 54.000 0.157 0.000 0.827 61 D CB -0.444 40.431 40.800 0.125 0.000 0.966 61 D HN -0.023 nan 8.370 nan 0.000 0.456 62 R N 1.372 121.861 120.500 -0.019 0.000 2.073 62 R HA -0.013 4.328 4.340 0.002 0.000 0.234 62 R C 1.730 177.916 176.300 -0.190 0.000 1.134 62 R CA 1.275 57.313 56.100 -0.104 0.000 0.952 62 R CB -0.709 29.513 30.300 -0.131 0.000 0.850 62 R HN 0.146 nan 8.270 nan 0.000 0.433 63 N N -0.736 117.785 118.700 -0.298 0.000 2.166 63 N HA -0.121 4.620 4.740 0.002 0.000 0.186 63 N C 1.342 176.631 175.510 -0.369 0.000 1.019 63 N CA 1.950 54.771 53.050 -0.382 0.000 0.856 63 N CB -0.111 38.115 38.487 -0.436 0.000 0.993 63 N HN 0.316 nan 8.380 nan 0.000 0.426 64 T N 1.159 115.670 114.554 -0.072 0.000 2.821 64 T HA -0.163 4.188 4.350 0.002 0.000 0.267 64 T C 1.920 176.610 174.700 -0.017 0.000 1.046 64 T CA 0.995 63.124 62.100 0.048 0.000 1.139 64 T CB -0.095 68.932 68.868 0.266 0.000 0.871 64 T HN 0.365 nan 8.240 nan 0.000 0.454 65 Q N 0.359 120.130 119.800 -0.049 0.000 2.079 65 Q HA -0.049 4.292 4.340 0.002 0.000 0.200 65 Q C 2.274 178.195 176.000 -0.133 0.000 0.974 65 Q CA 1.202 56.963 55.803 -0.070 0.000 0.840 65 Q CB -0.253 28.451 28.738 -0.057 0.000 0.898 65 Q HN 0.521 nan 8.270 nan 0.000 0.430 66 I N 0.335 120.798 120.570 -0.179 0.000 2.179 66 I HA -0.249 3.922 4.170 0.002 0.000 0.242 66 I C 2.225 178.212 176.117 -0.218 0.000 1.088 66 I CA 1.037 62.210 61.300 -0.211 0.000 1.357 66 I CB -0.391 37.456 38.000 -0.254 0.000 1.051 66 I HN 0.276 nan 8.210 nan 0.000 0.409 67 F N 2.350 122.043 119.950 -0.429 0.000 2.095 67 F HA -0.248 4.280 4.527 0.002 0.000 0.298 67 F C 2.455 178.091 175.800 -0.273 0.000 1.104 67 F CA 1.724 59.481 58.000 -0.405 0.000 1.232 67 F CB -0.336 38.296 39.000 -0.614 0.000 0.987 67 F HN -0.152 nan 8.300 nan 0.000 0.475 68 K N -0.107 120.066 120.400 -0.378 0.000 2.063 68 K HA -0.131 4.190 4.320 0.002 0.000 0.208 68 K C 2.075 178.419 176.600 -0.427 0.000 1.048 68 K CA 1.950 57.969 56.287 -0.447 0.000 0.928 68 K CB -1.255 31.128 32.500 -0.196 0.000 0.713 68 K HN 0.310 nan 8.250 nan 0.000 0.442 69 T N 1.782 116.155 114.554 -0.301 0.000 2.821 69 T HA -0.061 4.291 4.350 0.002 0.000 0.267 69 T C 1.607 176.139 174.700 -0.280 0.000 1.046 69 T CA 1.076 63.027 62.100 -0.249 0.000 1.139 69 T CB -0.162 68.598 68.868 -0.181 0.000 0.871 69 T HN 0.170 nan 8.240 nan 0.000 0.454 70 N N 1.128 119.640 118.700 -0.313 0.000 2.166 70 N HA -0.092 4.649 4.740 0.002 0.000 0.186 70 N C 2.268 177.574 175.510 -0.340 0.000 1.019 70 N CA 1.755 54.643 53.050 -0.270 0.000 0.856 70 N CB -0.731 37.628 38.487 -0.213 0.000 0.993 70 N HN 0.621 nan 8.380 nan 0.000 0.426 71 T N -1.900 112.278 114.554 -0.628 0.000 2.867 71 T HA -0.128 4.223 4.350 0.002 0.000 0.268 71 T C 1.823 176.128 174.700 -0.659 0.000 1.057 71 T CA 1.089 62.604 62.100 -0.975 0.000 1.136 71 T CB -0.092 67.641 68.868 -1.892 0.000 0.874 71 T HN -0.000 nan 8.240 nan 0.000 0.466 72 Q N 1.308 120.841 119.800 -0.444 0.000 2.123 72 Q HA 0.014 4.355 4.340 0.002 0.000 0.199 72 Q C 2.295 178.207 176.000 -0.146 0.000 0.966 72 Q CA 1.949 57.602 55.803 -0.250 0.000 0.845 72 Q CB -1.085 27.531 28.738 -0.204 0.000 0.907 72 Q HN 0.570 nan 8.270 nan 0.000 0.439 73 T N 0.959 115.427 114.554 -0.144 0.000 2.821 73 T HA -0.092 4.259 4.350 0.002 0.000 0.267 73 T C 0.897 175.583 174.700 -0.024 0.000 1.046 73 T CA 1.319 63.373 62.100 -0.077 0.000 1.139 73 T CB -0.273 68.547 68.868 -0.080 0.000 0.871 73 T HN 0.331 nan 8.240 nan 0.000 0.454 74 D N 0.904 121.297 120.400 -0.011 0.000 2.144 74 D HA 0.004 4.646 4.640 0.002 0.000 0.200 74 D C 2.354 178.725 176.300 0.119 0.000 0.978 74 D CA 0.758 54.816 54.000 0.098 0.000 0.833 74 D CB -0.164 40.760 40.800 0.206 0.000 0.961 74 D HN 0.286 nan 8.370 nan 0.000 0.470 75 R N 0.466 121.028 120.500 0.103 0.000 2.096 75 R HA -0.078 4.263 4.340 0.002 0.000 0.235 75 R C 2.131 178.445 176.300 0.024 0.000 1.127 75 R CA 0.976 57.142 56.100 0.109 0.000 0.968 75 R CB -0.047 30.306 30.300 0.088 0.000 0.861 75 R HN 0.299 nan 8.270 nan 0.000 0.440 76 E N -0.131 120.063 120.200 -0.010 0.000 2.047 76 E HA -0.126 4.225 4.350 0.002 0.000 0.191 76 E C 2.057 178.610 176.600 -0.078 0.000 0.987 76 E CA 1.440 57.814 56.400 -0.043 0.000 0.799 76 E CB 0.082 29.759 29.700 -0.038 0.000 0.752 76 E HN 0.186 nan 8.360 nan 0.000 0.449 77 S N 1.021 116.686 115.700 -0.059 0.000 2.356 77 S HA -0.143 4.328 4.470 0.002 0.000 0.223 77 S C 2.040 176.518 174.600 -0.203 0.000 1.032 77 S CA 0.839 58.965 58.200 -0.124 0.000 1.005 77 S CB -0.270 62.897 63.200 -0.057 0.000 0.867 77 S HN 0.175 nan 8.310 nan 0.000 0.449 78 L N 1.428 122.594 121.223 -0.095 0.000 2.042 78 L HA -0.155 4.186 4.340 0.002 0.000 0.210 78 L C 2.851 179.639 176.870 -0.138 0.000 1.076 78 L CA 1.469 56.264 54.840 -0.074 0.000 0.749 78 L CB -0.472 41.618 42.059 0.051 0.000 0.893 78 L HN 0.311 nan 8.230 nan 0.000 0.432 79 R N 0.057 120.481 120.500 -0.126 0.000 2.153 79 R HA -0.099 4.242 4.340 0.002 0.000 0.218 79 R C 1.704 177.847 176.300 -0.263 0.000 1.072 79 R CA 1.169 57.184 56.100 -0.141 0.000 0.990 79 R CB -0.235 30.015 30.300 -0.082 0.000 0.889 79 R HN 0.384 nan 8.270 nan 0.000 0.452 80 N N 1.104 119.582 118.700 -0.371 0.000 2.171 80 N HA -0.106 4.635 4.740 0.002 0.000 0.184 80 N C 1.716 176.567 175.510 -1.099 0.000 1.021 80 N CA 0.727 53.384 53.050 -0.655 0.000 0.854 80 N CB -0.232 37.889 38.487 -0.609 0.000 0.994 80 N HN 0.118 nan 8.380 nan 0.000 0.426 81 L N 1.582 122.298 121.223 -0.845 0.000 2.042 81 L HA -0.066 4.275 4.340 0.002 0.000 0.210 81 L C 2.228 178.856 176.870 -0.404 0.000 1.076 81 L CA 1.358 55.729 54.840 -0.782 0.000 0.749 81 L CB -1.017 40.422 42.059 -1.034 0.000 0.893 81 L HN 0.129 nan 8.230 nan 0.000 0.432 82 R N -1.014 119.307 120.500 -0.298 0.000 2.091 82 R HA -0.147 4.194 4.340 0.002 0.000 0.238 82 R C 2.234 178.475 176.300 -0.098 0.000 1.136 82 R CA 1.281 57.302 56.100 -0.132 0.000 0.959 82 R CB -0.684 29.557 30.300 -0.098 0.000 0.856 82 R HN 0.498 nan 8.270 nan 0.000 0.437 83 G N -0.193 108.483 108.800 -0.207 0.000 2.404 83 G HA2 -0.249 3.712 3.960 0.002 0.000 0.215 83 G HA3 -0.249 3.712 3.960 0.002 0.000 0.215 83 G C 0.858 175.736 174.900 -0.037 0.000 1.174 83 G CA 0.556 45.577 45.100 -0.130 0.000 0.780 83 G HN 0.222 nan 8.290 nan 0.000 0.537 84 Y N 0.003 120.192 120.300 -0.186 0.000 2.165 84 Y HA -0.064 4.487 4.550 0.002 0.000 0.286 84 Y C 2.197 177.899 175.900 -0.331 0.000 1.155 84 Y CA 0.206 58.116 58.100 -0.316 0.000 1.164 84 Y CB -0.991 37.160 38.460 -0.515 0.000 0.978 84 Y HN 0.302 nan 8.280 nan 0.000 0.513 85 Y N -0.241 120.129 120.300 0.116 0.000 2.461 85 Y HA 0.129 4.680 4.550 0.002 0.000 0.277 85 Y C 0.844 176.775 175.900 0.051 0.000 1.182 85 Y CA -0.314 57.840 58.100 0.091 0.000 1.276 85 Y CB -0.824 37.706 38.460 0.117 0.000 1.087 85 Y HN 0.200 nan 8.280 nan 0.000 0.519 86 N N 1.754 120.532 118.700 0.131 0.000 2.688 86 N HA -0.239 4.502 4.740 0.002 0.000 0.258 86 N C -0.839 174.728 175.510 0.094 0.000 1.016 86 N CA -0.024 53.076 53.050 0.084 0.000 0.747 86 N CB -0.429 38.101 38.487 0.072 0.000 0.895 86 N HN 0.508 nan 8.380 nan 0.000 0.543 87 Q N 0.248 120.100 119.800 0.086 0.000 2.248 87 Q HA 0.474 4.815 4.340 0.002 0.000 0.263 87 Q C 0.197 176.243 176.000 0.077 0.000 1.007 87 Q CA -0.728 55.129 55.803 0.091 0.000 0.877 87 Q CB 1.616 30.391 28.738 0.062 0.000 1.315 87 Q HN 0.442 nan 8.270 nan 0.000 0.454 88 S N -0.557 115.203 115.700 0.099 0.000 2.681 88 S HA 0.079 4.550 4.470 0.002 0.000 0.270 88 S C 0.673 175.330 174.600 0.095 0.000 1.209 88 S CA -0.527 57.718 58.200 0.076 0.000 0.988 88 S CB 0.690 63.927 63.200 0.061 0.000 1.006 88 S HN 0.780 nan 8.310 nan 0.000 0.558 89 E N -0.100 120.139 120.200 0.064 0.000 2.502 89 E HA 0.149 4.500 4.350 0.002 0.000 0.194 89 E C 1.512 178.147 176.600 0.059 0.000 1.062 89 E CA 0.493 56.932 56.400 0.064 0.000 0.867 89 E CB -0.297 29.425 29.700 0.037 0.000 0.888 89 E HN 0.678 nan 8.360 nan 0.000 0.510 90 A N 1.874 124.725 122.820 0.052 0.000 1.970 90 A HA 0.162 4.483 4.320 0.002 0.000 0.216 90 A C 1.534 179.119 177.584 0.001 0.000 1.170 90 A CA 0.832 52.884 52.037 0.025 0.000 0.645 90 A CB -0.366 18.645 19.000 0.019 0.000 0.816 90 A HN 0.297 nan 8.150 nan 0.000 0.447 91 G N -0.483 108.320 108.800 0.005 0.000 2.400 91 G HA2 0.422 4.383 3.960 0.002 0.000 0.301 91 G HA3 0.422 4.383 3.960 0.002 0.000 0.301 91 G C -0.047 174.701 174.900 -0.253 0.000 1.154 91 G CA 0.352 45.376 45.100 -0.128 0.000 0.852 91 G HN 0.275 nan 8.290 nan 0.000 0.511 92 S N 0.470 115.985 115.700 -0.309 0.000 2.565 92 S HA 0.393 4.864 4.470 0.002 0.000 0.276 92 S C -0.313 173.966 174.600 -0.535 0.000 1.326 92 S CA -0.533 57.503 58.200 -0.273 0.000 1.045 92 S CB 0.139 63.236 63.200 -0.171 0.000 0.918 92 S HN 0.576 nan 8.310 nan 0.000 0.505 93 H N 1.759 120.808 119.070 -0.034 0.000 2.865 93 H HA 0.441 4.998 4.556 0.002 0.000 0.372 93 H C -0.766 174.545 175.328 -0.028 0.000 1.173 93 H CA -0.571 55.440 56.048 -0.062 0.000 1.147 93 H CB 1.926 31.707 29.762 0.032 0.000 1.805 93 H HN 0.553 nan 8.280 nan 0.000 0.553 94 T N 2.582 117.168 114.554 0.053 0.000 2.812 94 T HA 0.302 4.653 4.350 0.002 0.000 0.282 94 T C -0.525 174.277 174.700 0.171 0.000 0.990 94 T CA -0.648 61.496 62.100 0.074 0.000 0.960 94 T CB 1.364 70.243 68.868 0.018 0.000 0.948 94 T HN 0.186 nan 8.240 nan 0.000 0.438 95 L N 3.635 124.991 121.223 0.222 0.000 2.313 95 L HA 0.626 4.967 4.340 0.002 0.000 0.283 95 L C -0.639 176.376 176.870 0.241 0.000 1.013 95 L CA -0.060 54.944 54.840 0.275 0.000 0.816 95 L CB 1.437 43.644 42.059 0.247 0.000 1.236 95 L HN 0.655 nan 8.230 nan 0.000 0.419 96 Q N 2.419 122.370 119.800 0.252 0.000 2.451 96 Q HA 0.874 5.215 4.340 0.002 0.000 0.281 96 Q C -1.332 174.789 176.000 0.200 0.000 1.099 96 Q CA -0.861 55.074 55.803 0.219 0.000 0.806 96 Q CB 2.505 31.355 28.738 0.187 0.000 1.419 96 Q HN 0.797 nan 8.270 nan 0.000 0.427 97 S N 0.522 116.287 115.700 0.108 0.000 2.547 97 S HA 0.743 5.214 4.470 0.002 0.000 0.270 97 S C -1.206 173.373 174.600 -0.036 0.000 1.150 97 S CA -0.872 57.282 58.200 -0.077 0.000 0.850 97 S CB 1.219 64.174 63.200 -0.407 0.000 1.118 97 S HN 0.553 nan 8.310 nan 0.000 0.461 98 M N 2.766 122.308 119.600 -0.098 0.000 2.327 98 M HA 0.604 5.085 4.480 0.002 0.000 0.298 98 M C -1.680 174.615 176.300 -0.008 0.000 1.065 98 M CA -0.489 54.673 55.300 -0.230 0.000 0.916 98 M CB 2.229 34.576 32.600 -0.423 0.000 1.630 98 M HN 0.940 nan 8.290 nan 0.000 0.442 99 Y N 0.336 120.599 120.300 -0.061 0.000 2.609 99 Y HA 0.984 5.535 4.550 0.002 0.000 0.336 99 Y C -0.498 175.544 175.900 0.236 0.000 1.129 99 Y CA -0.742 57.415 58.100 0.094 0.000 1.040 99 Y CB 1.581 40.083 38.460 0.069 0.000 1.310 99 Y HN 0.865 nan 8.280 nan 0.000 0.460 100 G N -0.442 108.629 108.800 0.451 0.000 2.343 100 G HA2 0.445 4.406 3.960 0.002 0.000 0.289 100 G HA3 0.445 4.406 3.960 0.002 0.000 0.289 100 G C -1.603 173.549 174.900 0.420 0.000 1.295 100 G CA -0.446 44.905 45.100 0.418 0.000 0.869 100 G HN 1.652 nan 8.290 nan 0.000 0.522 101 c N -0.946 117.857 118.600 0.339 0.000 2.994 101 c HA 0.915 5.486 4.570 0.002 0.000 0.304 101 c C -1.339 172.894 174.090 0.238 0.000 1.273 101 c CA -1.253 55.236 56.329 0.267 0.000 1.537 101 c CB 1.867 44.481 42.510 0.173 0.000 2.001 101 c HN 0.739 nan 8.230 nan 0.000 0.471 102 D N 1.532 122.051 120.400 0.198 0.000 2.375 102 D HA 0.589 5.230 4.640 0.002 0.000 0.247 102 D C -0.293 176.069 176.300 0.104 0.000 1.061 102 D CA -0.002 54.096 54.000 0.162 0.000 0.834 102 D CB 2.158 43.066 40.800 0.181 0.000 1.247 102 D HN 0.871 nan 8.370 nan 0.000 0.489 103 V N -0.947 119.026 119.914 0.099 0.000 2.769 103 V HA 0.928 5.049 4.120 0.002 0.000 0.312 103 V C 0.615 176.743 176.094 0.058 0.000 1.061 103 V CA -0.765 61.577 62.300 0.070 0.000 0.931 103 V CB 1.597 33.463 31.823 0.072 0.000 1.010 103 V HN 0.483 nan 8.190 nan 0.000 0.433 104 G N 2.100 110.920 108.800 0.034 0.000 2.588 104 G HA2 0.497 4.458 3.960 0.002 0.000 0.278 104 G HA3 0.497 4.458 3.960 0.002 0.000 0.278 104 G C -1.699 173.218 174.900 0.029 0.000 1.307 104 G CA -1.103 44.008 45.100 0.018 0.000 1.016 104 G HN 0.657 nan 8.290 nan 0.000 0.503 105 P HA -0.059 nan 4.420 nan 0.000 0.221 105 P C 0.995 178.312 177.300 0.029 0.000 1.145 105 P CA 1.396 64.511 63.100 0.025 0.000 0.795 105 P CB 0.178 31.879 31.700 0.003 0.000 0.775 106 D N -1.991 118.418 120.400 0.016 0.000 2.328 106 D HA 0.082 4.723 4.640 0.002 0.000 0.221 106 D C 1.379 177.681 176.300 0.003 0.000 1.072 106 D CA 0.409 54.412 54.000 0.006 0.000 0.850 106 D CB -0.955 39.844 40.800 -0.002 0.000 0.922 106 D HN 0.178 nan 8.370 nan 0.000 0.516 107 G N 0.638 109.449 108.800 0.018 0.000 2.162 107 G HA2 -0.358 3.603 3.960 0.002 0.000 0.260 107 G HA3 -0.358 3.603 3.960 0.002 0.000 0.260 107 G C 0.329 175.231 174.900 0.002 0.000 0.976 107 G CA 0.147 45.253 45.100 0.009 0.000 0.655 107 G HN 0.512 nan 8.290 nan 0.000 0.533 108 R N -0.529 119.974 120.500 0.005 0.000 2.404 108 R HA 0.596 4.937 4.340 0.002 0.000 0.291 108 R C 0.578 176.884 176.300 0.009 0.000 1.025 108 R CA -0.927 55.173 56.100 0.000 0.000 0.991 108 R CB 0.636 30.933 30.300 -0.004 0.000 1.053 108 R HN 0.235 nan 8.270 nan 0.000 0.479 109 L N 4.403 125.629 121.223 0.005 0.000 2.601 109 L HA -0.066 4.275 4.340 0.002 0.000 0.277 109 L C 0.126 177.000 176.870 0.008 0.000 1.219 109 L CA 0.992 55.839 54.840 0.011 0.000 0.915 109 L CB 0.298 42.358 42.059 0.002 0.000 1.160 109 L HN 0.773 nan 8.230 nan 0.000 0.494 110 L N 4.798 126.032 121.223 0.018 0.000 2.269 110 L HA 0.270 4.611 4.340 0.002 0.000 0.200 110 L C 0.590 177.455 176.870 -0.008 0.000 1.069 110 L CA 0.111 54.957 54.840 0.011 0.000 0.804 110 L CB -0.158 41.917 42.059 0.027 0.000 0.987 110 L HN 0.765 nan 8.230 nan 0.000 0.468 111 R N -0.326 120.165 120.500 -0.016 0.000 2.664 111 R HA 0.441 4.782 4.340 0.002 0.000 0.260 111 R C -1.191 175.008 176.300 -0.169 0.000 1.062 111 R CA -0.424 55.614 56.100 -0.104 0.000 0.902 111 R CB 0.861 31.079 30.300 -0.138 0.000 1.258 111 R HN -0.068 nan 8.270 nan 0.000 0.465 112 G N 1.145 109.806 108.800 -0.232 0.000 2.471 112 G HA2 0.673 4.634 3.960 0.002 0.000 0.332 112 G HA3 0.673 4.634 3.960 0.002 0.000 0.332 112 G C -0.954 173.713 174.900 -0.389 0.000 1.176 112 G CA -0.479 44.529 45.100 -0.153 0.000 0.949 112 G HN 0.609 nan 8.290 nan 0.000 0.488 113 H N -0.126 119.027 119.070 0.139 0.000 2.930 113 H HA 0.471 5.028 4.556 0.002 0.000 0.371 113 H C -1.230 174.211 175.328 0.189 0.000 1.169 113 H CA -0.741 55.387 56.048 0.133 0.000 1.157 113 H CB 2.736 32.559 29.762 0.103 0.000 1.789 113 H HN 0.509 nan 8.280 nan 0.000 0.547 114 N N 1.998 120.878 118.700 0.300 0.000 3.261 114 N HA 0.009 4.750 4.740 0.002 0.000 0.227 114 N C -1.613 174.090 175.510 0.322 0.000 1.338 114 N CA -0.357 52.859 53.050 0.277 0.000 0.833 114 N CB 1.152 39.803 38.487 0.273 0.000 1.606 114 N HN 0.723 nan 8.380 nan 0.000 0.649 115 Q N 1.469 121.388 119.800 0.198 0.000 2.413 115 Q HA 0.581 4.922 4.340 0.002 0.000 0.276 115 Q C -1.332 174.759 176.000 0.152 0.000 1.099 115 Q CA -0.769 55.210 55.803 0.293 0.000 0.814 115 Q CB 2.127 31.012 28.738 0.246 0.000 1.379 115 Q HN 0.342 nan 8.270 nan 0.000 0.436 116 Y N -0.334 120.154 120.300 0.314 0.000 2.499 116 Y HA 0.784 5.334 4.550 0.002 0.000 0.347 116 Y C -0.551 175.524 175.900 0.292 0.000 0.987 116 Y CA -0.808 57.469 58.100 0.294 0.000 1.044 116 Y CB 2.719 41.376 38.460 0.328 0.000 1.245 116 Y HN 0.883 nan 8.280 nan 0.000 0.461 117 A N 1.808 124.869 122.820 0.401 0.000 2.414 117 A HA 0.680 5.001 4.320 0.002 0.000 0.306 117 A C -2.400 175.377 177.584 0.321 0.000 1.054 117 A CA -0.684 51.552 52.037 0.331 0.000 0.724 117 A CB 1.053 20.190 19.000 0.228 0.000 1.267 117 A HN 0.624 nan 8.150 nan 0.000 0.418 118 Y N 1.497 121.872 120.300 0.125 0.000 2.341 118 Y HA 0.425 4.976 4.550 0.002 0.000 0.338 118 Y C -0.070 175.851 175.900 0.034 0.000 0.965 118 Y CA -0.992 57.121 58.100 0.021 0.000 1.108 118 Y CB 1.112 39.518 38.460 -0.091 0.000 1.180 118 Y HN 0.892 nan 8.280 nan 0.000 0.458 119 D N 4.506 124.653 120.400 -0.422 0.000 2.701 119 D HA -0.194 4.447 4.640 0.002 0.000 0.235 119 D C 1.185 177.406 176.300 -0.131 0.000 1.155 119 D CA 1.967 55.756 54.000 -0.352 0.000 0.649 119 D CB -1.103 39.372 40.800 -0.542 0.000 1.050 119 D HN 1.227 nan 8.370 nan 0.000 0.425 120 G N -0.430 108.355 108.800 -0.025 0.000 2.179 120 G HA2 -0.367 3.594 3.960 0.002 0.000 0.260 120 G HA3 -0.367 3.594 3.960 0.002 0.000 0.260 120 G C 0.298 175.231 174.900 0.056 0.000 0.977 120 G CA 0.730 45.845 45.100 0.025 0.000 0.641 120 G HN 0.626 nan 8.290 nan 0.000 0.533 121 K N 0.931 121.379 120.400 0.080 0.000 2.292 121 K HA 0.403 4.724 4.320 0.002 0.000 0.257 121 K C -0.560 176.162 176.600 0.204 0.000 0.940 121 K CA -0.911 55.448 56.287 0.119 0.000 0.811 121 K CB 0.836 33.394 32.500 0.096 0.000 1.120 121 K HN 0.033 nan 8.250 nan 0.000 0.428 122 D N 3.367 123.879 120.400 0.186 0.000 2.583 122 D HA -0.124 4.517 4.640 0.002 0.000 0.232 122 D C -0.017 176.461 176.300 0.295 0.000 1.128 122 D CA 0.874 55.009 54.000 0.226 0.000 0.859 122 D CB 0.556 41.456 40.800 0.167 0.000 1.169 122 D HN 0.553 nan 8.370 nan 0.000 0.481 123 Y N 3.138 123.558 120.300 0.201 0.000 2.583 123 Y HA 0.347 4.898 4.550 0.002 0.000 0.270 123 Y C 0.291 176.268 175.900 0.129 0.000 1.113 123 Y CA 0.106 58.314 58.100 0.180 0.000 1.307 123 Y CB 0.765 39.349 38.460 0.208 0.000 1.369 123 Y HN 0.414 nan 8.280 nan 0.000 0.506 124 I N 0.711 121.454 120.570 0.288 0.000 2.775 124 I HA 0.647 4.818 4.170 0.002 0.000 0.295 124 I C -1.873 174.520 176.117 0.460 0.000 1.287 124 I CA -0.961 60.455 61.300 0.193 0.000 1.029 124 I CB 1.988 39.968 38.000 -0.032 0.000 1.282 124 I HN 0.137 nan 8.210 nan 0.000 0.426 125 A N 6.261 129.368 122.820 0.479 0.000 2.449 125 A HA 0.672 4.993 4.320 0.002 0.000 0.302 125 A C -1.700 176.231 177.584 0.578 0.000 1.048 125 A CA -0.548 51.805 52.037 0.527 0.000 0.708 125 A CB 1.708 20.903 19.000 0.326 0.000 1.274 125 A HN 0.661 nan 8.150 nan 0.000 0.410 126 L N 2.373 123.879 121.223 0.470 0.000 2.360 126 L HA 0.281 4.622 4.340 0.002 0.000 0.276 126 L C 0.052 176.899 176.870 -0.039 0.000 1.121 126 L CA -0.079 54.726 54.840 -0.059 0.000 0.845 126 L CB -0.028 41.905 42.059 -0.211 0.000 1.143 126 L HN 0.697 nan 8.230 nan 0.000 0.452 127 N N 3.365 121.994 118.700 -0.118 0.000 2.326 127 N HA -0.036 4.705 4.740 0.002 0.000 0.239 127 N C 0.718 176.174 175.510 -0.090 0.000 1.301 127 N CA -0.088 52.927 53.050 -0.058 0.000 0.909 127 N CB 0.414 38.868 38.487 -0.054 0.000 1.156 127 N HN 0.703 nan 8.380 nan 0.000 0.462 128 E N 0.057 120.220 120.200 -0.062 0.000 2.209 128 E HA -0.219 4.132 4.350 0.002 0.000 0.196 128 E C 0.268 176.814 176.600 -0.089 0.000 0.993 128 E CA 1.139 57.490 56.400 -0.082 0.000 0.819 128 E CB 0.074 29.740 29.700 -0.056 0.000 0.745 128 E HN 0.538 nan 8.360 nan 0.000 0.477 129 D N -0.031 120.317 120.400 -0.086 0.000 2.363 129 D HA -0.150 4.491 4.640 0.002 0.000 0.226 129 D C 0.906 177.140 176.300 -0.111 0.000 1.020 129 D CA 0.216 54.166 54.000 -0.084 0.000 0.892 129 D CB -0.434 40.323 40.800 -0.071 0.000 0.900 129 D HN 0.309 nan 8.370 nan 0.000 0.531 130 L N -1.286 119.847 121.223 -0.149 0.000 3.839 130 L HA -0.311 4.030 4.340 0.002 0.000 0.416 130 L C 1.031 177.772 176.870 -0.215 0.000 1.195 130 L CA 0.541 55.270 54.840 -0.185 0.000 0.946 130 L CB -1.580 40.414 42.059 -0.110 0.000 1.891 130 L HN 0.208 nan 8.230 nan 0.000 0.963 131 R N -1.391 118.965 120.500 -0.240 0.000 2.576 131 R HA 0.184 4.525 4.340 0.002 0.000 0.237 131 R C 0.602 176.743 176.300 -0.265 0.000 0.917 131 R CA 0.752 56.730 56.100 -0.203 0.000 1.002 131 R CB 0.990 31.225 30.300 -0.108 0.000 1.428 131 R HN 0.454 nan 8.270 nan 0.000 0.603 132 S N -0.865 114.640 115.700 -0.325 0.000 2.632 132 S HA 0.598 5.069 4.470 0.002 0.000 0.289 132 S C -1.196 173.174 174.600 -0.384 0.000 1.115 132 S CA -0.936 57.100 58.200 -0.272 0.000 0.889 132 S CB 1.469 64.623 63.200 -0.078 0.000 1.116 132 S HN 0.172 nan 8.310 nan 0.000 0.486 133 W N 0.089 121.437 121.300 0.080 0.000 2.647 133 W HA 0.640 5.301 4.660 0.001 0.000 0.353 133 W C -0.407 176.143 176.519 0.050 0.000 1.080 133 W CA -0.650 56.752 57.345 0.094 0.000 1.208 133 W CB 1.860 31.393 29.460 0.121 0.000 1.396 133 W HN 0.558 nan 8.180 nan 0.000 0.573 134 T N 2.140 116.891 114.554 0.328 0.000 2.892 134 T HA 0.595 4.946 4.350 0.002 0.000 0.311 134 T C -0.351 174.419 174.700 0.117 0.000 1.033 134 T CA -0.474 61.728 62.100 0.170 0.000 0.991 134 T CB 0.539 69.488 68.868 0.134 0.000 0.981 134 T HN 0.505 nan 8.240 nan 0.000 0.457 135 A N 2.136 124.965 122.820 0.014 0.000 2.310 135 A HA 0.777 5.098 4.320 0.002 0.000 0.299 135 A C 1.366 178.882 177.584 -0.114 0.000 1.147 135 A CA -0.392 51.566 52.037 -0.132 0.000 0.818 135 A CB 0.472 19.337 19.000 -0.224 0.000 1.096 135 A HN 0.935 nan 8.150 nan 0.000 0.495 136 A N 1.643 124.366 122.820 -0.162 0.000 2.021 136 A HA 0.331 4.652 4.320 0.002 0.000 0.216 136 A C 0.626 178.173 177.584 -0.062 0.000 1.163 136 A CA 1.704 53.702 52.037 -0.065 0.000 0.676 136 A CB -0.355 18.647 19.000 0.003 0.000 0.818 136 A HN 0.957 nan 8.150 nan 0.000 0.453 137 D N -4.721 115.599 120.400 -0.133 0.000 2.825 137 D HA 0.257 4.898 4.640 0.002 0.000 0.327 137 D C 0.756 176.958 176.300 -0.163 0.000 1.277 137 D CA 0.296 54.245 54.000 -0.084 0.000 0.950 137 D CB -0.223 40.591 40.800 0.023 0.000 1.438 137 D HN -0.040 nan 8.370 nan 0.000 0.526 138 T N -2.892 111.581 114.554 -0.134 0.000 2.833 138 T HA -0.055 4.296 4.350 0.002 0.000 0.269 138 T C 1.940 176.455 174.700 -0.308 0.000 1.054 138 T CA 1.518 63.505 62.100 -0.189 0.000 1.135 138 T CB -0.791 67.992 68.868 -0.142 0.000 0.869 138 T HN 0.566 nan 8.240 nan 0.000 0.466 139 A N 2.168 124.785 122.820 -0.337 0.000 1.877 139 A HA 0.324 4.646 4.320 0.002 0.000 0.216 139 A C 2.808 180.065 177.584 -0.545 0.000 1.186 139 A CA 1.843 53.578 52.037 -0.505 0.000 0.620 139 A CB -1.430 17.259 19.000 -0.519 0.000 0.822 139 A HN 0.775 nan 8.150 nan 0.000 0.443 140 A N -0.925 121.509 122.820 -0.643 0.000 2.121 140 A HA -0.133 4.188 4.320 0.002 0.000 0.218 140 A C 1.991 179.211 177.584 -0.606 0.000 1.154 140 A CA 1.410 52.852 52.037 -0.992 0.000 0.679 140 A CB -0.448 17.786 19.000 -1.278 0.000 0.795 140 A HN 0.700 nan 8.150 nan 0.000 0.458 141 Q N -0.729 118.798 119.800 -0.455 0.000 2.269 141 Q HA 0.072 4.413 4.340 0.002 0.000 0.201 141 Q C 1.743 177.521 176.000 -0.370 0.000 0.946 141 Q CA 0.826 56.426 55.803 -0.338 0.000 0.877 141 Q CB -0.123 28.469 28.738 -0.244 0.000 0.963 141 Q HN 0.758 nan 8.270 nan 0.000 0.472 142 I N 0.193 120.471 120.570 -0.487 0.000 2.233 142 I HA -0.215 3.956 4.170 0.002 0.000 0.243 142 I C 2.082 177.898 176.117 -0.501 0.000 1.093 142 I CA 1.100 62.094 61.300 -0.510 0.000 1.380 142 I CB -0.386 37.130 38.000 -0.807 0.000 1.067 142 I HN 0.133 nan 8.210 nan 0.000 0.413 143 T N 0.099 114.288 114.554 -0.609 0.000 2.684 143 T HA -0.279 4.072 4.350 0.002 0.000 0.267 143 T C 1.871 176.024 174.700 -0.912 0.000 1.036 143 T CA 1.518 63.141 62.100 -0.796 0.000 1.148 143 T CB -0.324 68.037 68.868 -0.845 0.000 0.863 143 T HN 0.380 nan 8.240 nan 0.000 0.436 144 Q N 0.597 119.992 119.800 -0.674 0.000 2.112 144 Q HA -0.171 4.170 4.340 0.002 0.000 0.206 144 Q C 2.522 178.385 176.000 -0.227 0.000 0.987 144 Q CA 1.473 56.999 55.803 -0.461 0.000 0.858 144 Q CB -0.043 28.549 28.738 -0.244 0.000 0.905 144 Q HN 0.431 nan 8.270 nan 0.000 0.420 145 R N 0.077 120.453 120.500 -0.207 0.000 2.081 145 R HA -0.128 4.213 4.340 0.002 0.000 0.235 145 R C 2.413 178.676 176.300 -0.061 0.000 1.131 145 R CA 1.609 57.648 56.100 -0.102 0.000 0.960 145 R CB -0.116 30.111 30.300 -0.122 0.000 0.856 145 R HN 0.127 nan 8.270 nan 0.000 0.436 146 K N -0.364 119.960 120.400 -0.127 0.000 2.097 146 K HA -0.174 4.147 4.320 0.002 0.000 0.206 146 K C 1.479 178.170 176.600 0.153 0.000 1.049 146 K CA 1.367 57.638 56.287 -0.027 0.000 0.933 146 K CB 0.003 32.449 32.500 -0.091 0.000 0.717 146 K HN 0.174 nan 8.250 nan 0.000 0.442 147 W N 1.552 122.759 121.300 -0.155 0.000 2.584 147 W HA 0.035 4.696 4.660 0.002 0.000 0.264 147 W C 1.584 178.132 176.519 0.048 0.000 1.264 147 W CA 0.380 57.647 57.345 -0.130 0.000 1.306 147 W CB -0.330 28.876 29.460 -0.424 0.000 1.110 147 W HN 0.242 nan 8.180 nan 0.000 0.606 148 E N -0.002 120.358 120.200 0.267 0.000 2.107 148 E HA -0.070 4.281 4.350 0.002 0.000 0.191 148 E C 2.347 179.043 176.600 0.160 0.000 0.982 148 E CA 1.201 57.752 56.400 0.252 0.000 0.809 148 E CB -0.300 29.514 29.700 0.191 0.000 0.756 148 E HN 0.080 nan 8.360 nan 0.000 0.459 149 A N 1.440 124.330 122.820 0.117 0.000 1.930 149 A HA -0.040 4.281 4.320 0.002 0.000 0.217 149 A C 2.284 179.917 177.584 0.081 0.000 1.175 149 A CA 1.538 53.622 52.037 0.079 0.000 0.627 149 A CB -0.395 18.637 19.000 0.054 0.000 0.815 149 A HN 0.260 nan 8.150 nan 0.000 0.443 150 A N -1.369 121.514 122.820 0.105 0.000 2.238 150 A HA 0.277 4.598 4.320 0.002 0.000 0.208 150 A C 1.089 178.715 177.584 0.070 0.000 1.177 150 A CA 0.517 52.599 52.037 0.076 0.000 0.804 150 A CB -0.380 18.663 19.000 0.072 0.000 0.823 150 A HN 0.516 nan 8.150 nan 0.000 0.482 151 R N -1.886 118.681 120.500 0.112 0.000 3.525 151 R HA -0.170 4.171 4.340 0.002 0.000 0.276 151 R C 0.712 177.077 176.300 0.109 0.000 1.116 151 R CA 0.455 56.623 56.100 0.113 0.000 0.745 151 R CB -2.615 27.723 30.300 0.064 0.000 1.185 151 R HN 0.316 nan 8.270 nan 0.000 0.454 152 V N -0.280 119.715 119.914 0.135 0.000 2.392 152 V HA -0.339 3.783 4.120 0.002 0.000 0.249 152 V C 2.683 178.889 176.094 0.186 0.000 1.059 152 V CA 2.362 64.692 62.300 0.050 0.000 1.051 152 V CB -0.531 31.143 31.823 -0.247 0.000 0.658 152 V HN 0.702 nan 8.190 nan 0.000 0.455 153 A N -0.497 122.527 122.820 0.340 0.000 1.978 153 A HA -0.257 4.064 4.320 0.002 0.000 0.220 153 A C 2.185 179.768 177.584 -0.002 0.000 1.170 153 A CA 1.916 53.991 52.037 0.062 0.000 0.636 153 A CB -0.430 18.444 19.000 -0.210 0.000 0.810 153 A HN 0.642 nan 8.150 nan 0.000 0.448 154 E N -0.547 119.671 120.200 0.030 0.000 2.072 154 E HA -0.218 4.133 4.350 0.002 0.000 0.191 154 E C 2.298 178.908 176.600 0.018 0.000 0.985 154 E CA 1.384 57.792 56.400 0.013 0.000 0.801 154 E CB -0.162 29.551 29.700 0.021 0.000 0.750 154 E HN 0.763 nan 8.360 nan 0.000 0.452 155 Q N 0.514 120.326 119.800 0.019 0.000 2.079 155 Q HA -0.162 4.179 4.340 0.002 0.000 0.200 155 Q C 1.688 177.706 176.000 0.029 0.000 0.974 155 Q CA 1.338 57.147 55.803 0.010 0.000 0.840 155 Q CB 0.072 28.794 28.738 -0.026 0.000 0.898 155 Q HN 0.189 nan 8.270 nan 0.000 0.430 156 D N 0.110 120.525 120.400 0.025 0.000 2.144 156 D HA -0.136 4.505 4.640 0.002 0.000 0.200 156 D C 1.703 178.063 176.300 0.100 0.000 0.978 156 D CA 0.867 54.897 54.000 0.050 0.000 0.833 156 D CB -0.155 40.681 40.800 0.058 0.000 0.961 156 D HN 0.124 nan 8.370 nan 0.000 0.470 157 R N 0.613 121.138 120.500 0.041 0.000 2.081 157 R HA -0.093 4.248 4.340 0.002 0.000 0.235 157 R C 2.076 178.407 176.300 0.053 0.000 1.131 157 R CA 1.383 57.500 56.100 0.027 0.000 0.960 157 R CB -0.155 30.135 30.300 -0.017 0.000 0.856 157 R HN 0.117 nan 8.270 nan 0.000 0.436 158 A N 0.234 123.089 122.820 0.058 0.000 1.908 158 A HA -0.250 4.071 4.320 0.002 0.000 0.218 158 A C 2.023 179.658 177.584 0.084 0.000 1.181 158 A CA 1.562 53.633 52.037 0.057 0.000 0.627 158 A CB -0.947 18.084 19.000 0.053 0.000 0.818 158 A HN 0.647 nan 8.150 nan 0.000 0.445 159 Y N 0.536 120.849 120.300 0.022 0.000 2.114 159 Y HA -0.171 4.380 4.550 0.001 0.000 0.284 159 Y C 1.976 177.931 175.900 0.092 0.000 1.143 159 Y CA 1.996 60.126 58.100 0.049 0.000 1.135 159 Y CB -0.386 38.085 38.460 0.019 0.000 0.980 159 Y HN 0.204 nan 8.280 nan 0.000 0.499 160 L N 0.144 121.442 121.223 0.125 0.000 2.079 160 L HA -0.217 4.124 4.340 0.002 0.000 0.210 160 L C 2.241 179.096 176.870 -0.026 0.000 1.081 160 L CA 1.963 56.843 54.840 0.066 0.000 0.752 160 L CB -0.537 41.626 42.059 0.173 0.000 0.896 160 L HN 0.343 nan 8.230 nan 0.000 0.433 161 E N -0.561 119.629 120.200 -0.016 0.000 2.250 161 E HA -0.012 4.339 4.350 0.002 0.000 0.192 161 E C 1.852 178.428 176.600 -0.040 0.000 0.986 161 E CA 0.626 57.013 56.400 -0.022 0.000 0.849 161 E CB 0.065 29.758 29.700 -0.011 0.000 0.797 161 E HN 0.530 nan 8.360 nan 0.000 0.482 162 G N 0.820 109.587 108.800 -0.055 0.000 2.606 162 G HA2 -0.096 3.865 3.960 0.002 0.000 0.213 162 G HA3 -0.096 3.865 3.960 0.002 0.000 0.213 162 G C 1.402 176.260 174.900 -0.070 0.000 2.020 162 G CA 0.532 45.604 45.100 -0.047 0.000 0.814 162 G HN 0.034 nan 8.290 nan 0.000 0.685 163 T N 0.494 115.004 114.554 -0.073 0.000 2.653 163 T HA -0.316 4.035 4.350 0.002 0.000 0.267 163 T C 2.283 176.942 174.700 -0.067 0.000 1.037 163 T CA 1.715 63.814 62.100 -0.001 0.000 1.159 163 T CB -0.854 67.990 68.868 -0.040 0.000 0.859 163 T HN 0.368 nan 8.240 nan 0.000 0.449 164 c N 0.978 119.303 118.600 -0.459 0.000 2.413 164 c HA -0.087 4.484 4.570 0.002 0.000 0.278 164 c C 2.832 176.919 174.090 -0.004 0.000 1.224 164 c CA 0.959 57.137 56.329 -0.251 0.000 1.732 164 c CB -1.262 41.085 42.510 -0.273 0.000 2.050 164 c HN 0.447 nan 8.230 nan 0.000 0.463 165 V N 0.701 120.595 119.914 -0.034 0.000 2.343 165 V HA -0.208 3.913 4.120 0.002 0.000 0.247 165 V C 2.348 178.413 176.094 -0.050 0.000 1.051 165 V CA 2.427 64.718 62.300 -0.015 0.000 1.036 165 V CB -0.873 30.936 31.823 -0.024 0.000 0.654 165 V HN 0.612 nan 8.190 nan 0.000 0.451 166 E N -1.022 119.135 120.200 -0.070 0.000 2.051 166 E HA -0.251 4.101 4.350 0.002 0.000 0.192 166 E C 2.027 178.438 176.600 -0.314 0.000 0.991 166 E CA 1.907 58.198 56.400 -0.181 0.000 0.799 166 E CB -0.233 29.353 29.700 -0.189 0.000 0.748 166 E HN 0.720 nan 8.360 nan 0.000 0.449 167 W N 0.515 121.665 121.300 -0.249 0.000 2.467 167 W HA -0.033 4.627 4.660 0.001 0.000 0.275 167 W C 2.081 178.148 176.519 -0.753 0.000 1.239 167 W CA 0.085 57.120 57.345 -0.517 0.000 1.266 167 W CB -0.293 28.917 29.460 -0.417 0.000 1.112 167 W HN 0.129 nan 8.180 nan 0.000 0.576 168 L N 1.009 122.149 121.223 -0.138 0.000 2.056 168 L HA -0.087 4.254 4.340 0.002 0.000 0.207 168 L C 2.311 179.096 176.870 -0.141 0.000 1.078 168 L CA 1.886 56.700 54.840 -0.044 0.000 0.749 168 L CB -0.735 41.369 42.059 0.075 0.000 0.901 168 L HN -0.094 nan 8.230 nan 0.000 0.433 169 R N -0.749 119.652 120.500 -0.166 0.000 2.096 169 R HA -0.163 4.178 4.340 0.002 0.000 0.235 169 R C 2.477 178.643 176.300 -0.225 0.000 1.127 169 R CA 1.565 57.560 56.100 -0.175 0.000 0.968 169 R CB -0.352 29.854 30.300 -0.157 0.000 0.861 169 R HN 0.416 nan 8.270 nan 0.000 0.440 170 R N 0.013 120.324 120.500 -0.315 0.000 2.062 170 R HA -0.165 4.176 4.340 0.002 0.000 0.231 170 R C 1.888 178.090 176.300 -0.164 0.000 1.136 170 R CA 1.576 57.492 56.100 -0.306 0.000 0.948 170 R CB -0.242 29.761 30.300 -0.495 0.000 0.845 170 R HN 0.166 nan 8.270 nan 0.000 0.430 171 Y N 1.059 121.279 120.300 -0.134 0.000 2.165 171 Y HA -0.180 4.372 4.550 0.002 0.000 0.286 171 Y C 2.228 177.783 175.900 -0.575 0.000 1.155 171 Y CA 0.834 58.759 58.100 -0.292 0.000 1.164 171 Y CB -0.788 37.499 38.460 -0.289 0.000 0.978 171 Y HN 0.069 nan 8.280 nan 0.000 0.513 172 L N -0.321 120.726 121.223 -0.294 0.000 2.127 172 L HA -0.227 4.114 4.340 0.002 0.000 0.211 172 L C 2.477 179.154 176.870 -0.323 0.000 1.089 172 L CA 1.768 56.374 54.840 -0.391 0.000 0.757 172 L CB -0.294 41.547 42.059 -0.365 0.000 0.899 172 L HN 0.178 nan 8.230 nan 0.000 0.434 173 E N 0.385 120.445 120.200 -0.233 0.000 2.060 173 E HA -0.140 4.211 4.350 0.002 0.000 0.189 173 E C 1.780 178.290 176.600 -0.150 0.000 0.974 173 E CA 1.350 57.649 56.400 -0.168 0.000 0.808 173 E CB -0.126 29.494 29.700 -0.133 0.000 0.768 173 E HN 0.379 nan 8.360 nan 0.000 0.453 174 N N -0.726 117.900 118.700 -0.124 0.000 2.149 174 N HA -0.106 4.635 4.740 0.002 0.000 0.188 174 N C 1.045 176.502 175.510 -0.087 0.000 1.019 174 N CA 0.992 54.023 53.050 -0.030 0.000 0.857 174 N CB -0.075 38.487 38.487 0.126 0.000 0.997 174 N HN 0.231 nan 8.380 nan 0.000 0.426 175 G N 1.054 109.595 108.800 -0.432 0.000 3.690 175 G HA2 0.025 3.986 3.960 0.002 0.000 0.283 175 G HA3 0.025 3.986 3.960 0.002 0.000 0.283 175 G C 1.054 175.690 174.900 -0.440 0.000 1.057 175 G CA -0.383 44.319 45.100 -0.663 0.000 0.821 175 G HN 0.266 nan 8.290 nan 0.000 0.526 176 K N 0.513 120.744 120.400 -0.282 0.000 2.107 176 K HA -0.204 4.117 4.320 0.002 0.000 0.211 176 K C 1.145 177.684 176.600 -0.102 0.000 1.049 176 K CA 1.703 57.880 56.287 -0.184 0.000 0.927 176 K CB -0.247 32.179 32.500 -0.124 0.000 0.714 176 K HN 0.057 nan 8.250 nan 0.000 0.452 177 D N 0.779 121.139 120.400 -0.067 0.000 2.265 177 D HA -0.117 4.524 4.640 0.002 0.000 0.208 177 D C 1.695 177.994 176.300 -0.002 0.000 0.977 177 D CA 1.986 55.976 54.000 -0.017 0.000 0.871 177 D CB 0.051 40.855 40.800 0.007 0.000 0.925 177 D HN 0.695 nan 8.370 nan 0.000 0.485 178 T N -2.851 111.689 114.554 -0.024 0.000 2.987 178 T HA 0.189 4.540 4.350 0.002 0.000 0.248 178 T C 2.229 176.937 174.700 0.013 0.000 0.997 178 T CA -0.292 61.809 62.100 0.002 0.000 1.013 178 T CB -0.089 68.808 68.868 0.047 0.000 1.077 178 T HN 0.010 nan 8.240 nan 0.000 0.483 179 L N 0.956 122.147 121.223 -0.052 0.000 1.982 179 L HA 0.157 4.498 4.340 0.002 0.000 0.206 179 L C 2.316 179.269 176.870 0.138 0.000 1.078 179 L CA 1.189 56.032 54.840 0.005 0.000 0.749 179 L CB -0.447 41.465 42.059 -0.244 0.000 0.894 179 L HN 0.180 nan 8.230 nan 0.000 0.436 180 E N 1.044 121.277 120.200 0.055 0.000 2.335 180 E HA -0.018 4.333 4.350 0.002 0.000 0.191 180 E C 0.078 176.764 176.600 0.143 0.000 1.150 180 E CA 0.061 56.556 56.400 0.159 0.000 1.001 180 E CB -0.048 29.709 29.700 0.095 0.000 1.127 180 E HN 0.214 nan 8.360 nan 0.000 0.462 181 R N 0.451 121.052 120.500 0.169 0.000 2.476 181 R HA 0.473 4.815 4.340 0.002 0.000 0.305 181 R C -1.326 175.134 176.300 0.266 0.000 0.965 181 R CA -0.367 55.832 56.100 0.164 0.000 0.867 181 R CB 1.405 31.773 30.300 0.113 0.000 1.176 181 R HN -0.018 nan 8.270 nan 0.000 0.447 182 A N 3.542 126.508 122.820 0.242 0.000 2.305 182 A HA 0.330 4.651 4.320 0.002 0.000 0.322 182 A C -0.855 176.921 177.584 0.320 0.000 1.187 182 A CA -0.712 51.521 52.037 0.327 0.000 0.825 182 A CB 0.978 20.104 19.000 0.209 0.000 1.164 182 A HN 0.773 nan 8.150 nan 0.000 0.498 183 D N 4.147 124.792 120.400 0.408 0.000 2.339 183 D HA 0.280 4.921 4.640 0.002 0.000 0.241 183 D C -2.224 174.227 176.300 0.252 0.000 1.183 183 D CA -0.735 53.443 54.000 0.296 0.000 0.859 183 D CB 1.304 42.277 40.800 0.288 0.000 1.067 183 D HN 0.325 nan 8.370 nan 0.000 0.484 184 P HA 0.114 nan 4.420 nan 0.000 0.269 184 P C -2.628 174.693 177.300 0.034 0.000 1.215 184 P CA -1.151 62.009 63.100 0.101 0.000 0.780 184 P CB 0.225 31.982 31.700 0.096 0.000 0.898 185 P HA 0.252 nan 4.420 nan 0.000 0.284 185 P C -0.664 176.677 177.300 0.069 0.000 1.253 185 P CA -0.313 62.809 63.100 0.037 0.000 0.800 185 P CB 0.962 32.567 31.700 -0.159 0.000 0.961 186 K N 1.631 122.111 120.400 0.134 0.000 2.248 186 K HA 0.398 4.719 4.320 0.002 0.000 0.281 186 K C 0.591 177.281 176.600 0.149 0.000 1.054 186 K CA -0.345 56.010 56.287 0.114 0.000 0.903 186 K CB 0.773 33.347 32.500 0.123 0.000 1.077 186 K HN 0.501 nan 8.250 nan 0.000 0.474 187 T N -0.467 114.140 114.554 0.089 0.000 2.950 187 T HA 0.469 4.820 4.350 0.002 0.000 0.288 187 T C -0.470 174.278 174.700 0.081 0.000 1.035 187 T CA -0.817 61.354 62.100 0.118 0.000 1.028 187 T CB 1.564 70.455 68.868 0.039 0.000 1.109 187 T HN 0.513 nan 8.240 nan 0.000 0.514 188 H N -0.718 118.468 119.070 0.194 0.000 3.114 188 H HA 0.418 4.975 4.556 0.002 0.000 0.325 188 H C -1.698 173.823 175.328 0.323 0.000 1.206 188 H CA -0.413 55.744 56.048 0.182 0.000 1.316 188 H CB 2.002 31.817 29.762 0.089 0.000 1.981 188 H HN 0.637 nan 8.280 nan 0.000 0.527 189 V N 2.820 123.020 119.914 0.477 0.000 2.513 189 V HA 0.461 4.582 4.120 0.002 0.000 0.299 189 V C 0.403 176.815 176.094 0.530 0.000 1.035 189 V CA -0.630 61.994 62.300 0.541 0.000 0.889 189 V CB 1.767 33.909 31.823 0.532 0.000 0.988 189 V HN 0.879 nan 8.190 nan 0.000 0.440 190 T N 0.355 115.245 114.554 0.560 0.000 2.918 190 T HA 0.593 4.944 4.350 0.002 0.000 0.286 190 T C -0.770 174.209 174.700 0.465 0.000 1.026 190 T CA -0.628 61.759 62.100 0.478 0.000 1.031 190 T CB 1.709 70.892 68.868 0.525 0.000 1.046 190 T HN 0.817 nan 8.240 nan 0.000 0.479 191 H N 0.638 119.811 119.070 0.170 0.000 2.589 191 H HA 0.455 5.012 4.556 0.002 0.000 0.351 191 H C -1.430 173.690 175.328 -0.347 0.000 1.074 191 H CA -0.791 55.237 56.048 -0.033 0.000 1.203 191 H CB 1.096 30.829 29.762 -0.048 0.000 1.558 191 H HN 0.850 nan 8.280 nan 0.000 0.522 192 H N 4.511 123.502 119.070 -0.131 0.000 3.275 192 H HA 0.213 4.770 4.556 0.002 0.000 0.326 192 H C -2.671 172.508 175.328 -0.247 0.000 1.096 192 H CA -1.490 54.422 56.048 -0.226 0.000 1.579 192 H CB 1.378 31.081 29.762 -0.098 0.000 1.834 192 H HN 0.560 nan 8.280 nan 0.000 0.510 193 P HA 0.028 nan 4.420 nan 0.000 0.263 193 P C 0.545 177.770 177.300 -0.126 0.000 1.195 193 P CA 0.339 63.312 63.100 -0.211 0.000 0.762 193 P CB 0.766 32.317 31.700 -0.249 0.000 0.799 194 I N 0.951 121.450 120.570 -0.119 0.000 3.030 194 I HA -0.019 4.153 4.170 0.002 0.000 0.270 194 I C 1.046 177.077 176.117 -0.144 0.000 1.211 194 I CA 0.699 61.938 61.300 -0.103 0.000 1.479 194 I CB -0.064 37.886 38.000 -0.083 0.000 1.105 194 I HN 0.444 nan 8.210 nan 0.000 0.447 195 S N -1.799 113.771 115.700 -0.217 0.000 2.655 195 S HA 0.163 4.634 4.470 0.002 0.000 0.273 195 S C -0.064 174.341 174.600 -0.325 0.000 1.177 195 S CA -0.786 57.234 58.200 -0.300 0.000 0.918 195 S CB 1.005 63.916 63.200 -0.480 0.000 1.217 195 S HN -0.040 nan 8.310 nan 0.000 0.492 196 D N 1.176 121.371 120.400 -0.341 0.000 2.078 196 D HA -0.077 4.564 4.640 0.002 0.000 0.193 196 D C 1.787 177.981 176.300 -0.177 0.000 0.990 196 D CA 2.546 56.431 54.000 -0.193 0.000 0.827 196 D CB -0.625 40.127 40.800 -0.080 0.000 0.975 196 D HN 0.838 nan 8.370 nan 0.000 0.451 197 H N 0.711 119.766 119.070 -0.026 0.000 2.261 197 H HA 0.165 4.722 4.556 0.002 0.000 0.301 197 H C 0.599 175.900 175.328 -0.044 0.000 1.067 197 H CA 0.559 56.590 56.048 -0.028 0.000 1.297 197 H CB -0.647 29.101 29.762 -0.023 0.000 1.377 197 H HN 0.031 nan 8.280 nan 0.000 0.492 198 E N 0.598 120.762 120.200 -0.060 0.000 2.313 198 E HA 0.583 4.934 4.350 0.002 0.000 0.272 198 E C -0.578 175.950 176.600 -0.120 0.000 1.038 198 E CA -0.293 56.092 56.400 -0.025 0.000 0.863 198 E CB 1.766 31.506 29.700 0.068 0.000 1.060 198 E HN 0.590 nan 8.360 nan 0.000 0.402 199 A N 1.940 124.692 122.820 -0.113 0.000 2.539 199 A HA 0.790 5.111 4.320 0.002 0.000 0.272 199 A C -0.832 176.680 177.584 -0.119 0.000 1.286 199 A CA -0.565 51.420 52.037 -0.086 0.000 0.792 199 A CB 1.931 20.969 19.000 0.063 0.000 1.355 199 A HN 0.474 nan 8.150 nan 0.000 0.472 200 T N 0.758 115.278 114.554 -0.056 0.000 2.971 200 T HA 0.575 4.926 4.350 0.002 0.000 0.304 200 T C -1.248 173.398 174.700 -0.089 0.000 1.038 200 T CA -0.162 61.873 62.100 -0.107 0.000 1.007 200 T CB 0.870 69.710 68.868 -0.046 0.000 1.055 200 T HN 0.472 nan 8.240 nan 0.000 0.451 201 L N 2.914 123.968 121.223 -0.281 0.000 2.333 201 L HA 0.667 5.008 4.340 0.002 0.000 0.280 201 L C 0.021 176.885 176.870 -0.011 0.000 1.004 201 L CA -0.845 53.848 54.840 -0.246 0.000 0.820 201 L CB 1.917 43.538 42.059 -0.729 0.000 1.247 201 L HN 0.401 nan 8.230 nan 0.000 0.416 202 R N 2.584 123.251 120.500 0.279 0.000 2.439 202 R HA 0.444 4.785 4.340 0.002 0.000 0.310 202 R C -1.290 175.291 176.300 0.468 0.000 0.955 202 R CA -0.395 55.877 56.100 0.286 0.000 0.853 202 R CB 1.662 31.927 30.300 -0.058 0.000 1.171 202 R HN 0.707 nan 8.270 nan 0.000 0.449 203 c N 6.519 125.399 118.600 0.465 0.000 2.325 203 c HA 0.541 5.113 4.570 0.002 0.000 0.347 203 c C -0.910 173.262 174.090 0.137 0.000 1.263 203 c CA -0.563 55.914 56.329 0.248 0.000 1.806 203 c CB -0.609 41.794 42.510 -0.177 0.000 2.405 203 c HN 0.863 nan 8.230 nan 0.000 0.537 204 W N 3.982 125.416 121.300 0.223 0.000 2.570 204 W HA 0.634 5.295 4.660 0.002 0.000 0.337 204 W C -0.096 176.536 176.519 0.188 0.000 1.067 204 W CA -0.447 57.051 57.345 0.255 0.000 1.229 204 W CB 1.416 31.017 29.460 0.235 0.000 1.355 204 W HN 0.882 nan 8.180 nan 0.000 0.555 205 A N 3.900 127.000 122.820 0.466 0.000 2.385 205 A HA 0.841 5.163 4.320 0.002 0.000 0.290 205 A C -1.524 176.417 177.584 0.595 0.000 1.094 205 A CA -0.576 51.673 52.037 0.353 0.000 0.729 205 A CB 0.443 19.481 19.000 0.064 0.000 1.194 205 A HN 0.648 nan 8.150 nan 0.000 0.442 206 L N 1.149 122.661 121.223 0.482 0.000 2.354 206 L HA 0.792 5.133 4.340 0.002 0.000 0.264 206 L C 1.161 178.190 176.870 0.264 0.000 1.008 206 L CA -0.418 54.645 54.840 0.371 0.000 0.819 206 L CB 2.034 44.255 42.059 0.271 0.000 1.339 206 L HN 1.277 nan 8.230 nan 0.000 0.420 207 G N 1.409 110.253 108.800 0.074 0.000 2.249 207 G HA2 -0.293 3.669 3.960 0.002 0.000 0.273 207 G HA3 -0.293 3.669 3.960 0.002 0.000 0.273 207 G C -0.292 174.657 174.900 0.082 0.000 1.036 207 G CA 0.647 45.761 45.100 0.023 0.000 0.824 207 G HN 0.564 nan 8.290 nan 0.000 0.504 208 F N -1.650 118.346 119.950 0.076 0.000 2.440 208 F HA 0.873 5.401 4.527 0.002 0.000 0.328 208 F C -0.185 175.793 175.800 0.297 0.000 1.070 208 F CA -2.661 55.351 58.000 0.020 0.000 1.011 208 F CB 1.228 40.020 39.000 -0.347 0.000 1.226 208 F HN 0.203 nan 8.300 nan 0.000 0.491 209 Y N 2.396 122.957 120.300 0.435 0.000 2.436 209 Y HA 0.450 5.001 4.550 0.002 0.000 0.327 209 Y C -2.986 173.214 175.900 0.500 0.000 1.138 209 Y CA -2.392 55.991 58.100 0.472 0.000 1.042 209 Y CB 2.195 40.833 38.460 0.296 0.000 1.302 209 Y HN 0.527 nan 8.280 nan 0.000 0.439 210 P HA 0.156 nan 4.420 nan 0.000 0.275 210 P C 0.017 177.344 177.300 0.044 0.000 1.270 210 P CA 0.557 63.227 63.100 -0.717 0.000 0.791 210 P CB 0.954 32.261 31.700 -0.655 0.000 1.089 211 A N -0.508 122.159 122.820 -0.255 0.000 2.019 211 A HA -0.150 4.171 4.320 0.002 0.000 0.219 211 A C 1.144 178.762 177.584 0.056 0.000 1.164 211 A CA 1.166 52.999 52.037 -0.340 0.000 0.644 211 A CB -1.180 17.097 19.000 -1.204 0.000 0.805 211 A HN 0.619 nan 8.150 nan 0.000 0.449 212 E N -0.126 120.038 120.200 -0.060 0.000 2.558 212 E HA 0.334 4.685 4.350 0.002 0.000 0.255 212 E C -0.465 176.125 176.600 -0.018 0.000 0.968 212 E CA 0.546 56.902 56.400 -0.073 0.000 0.939 212 E CB -0.060 29.552 29.700 -0.147 0.000 0.921 212 E HN 0.436 nan 8.360 nan 0.000 0.477 213 I N 2.859 123.397 120.570 -0.053 0.000 2.842 213 I HA 0.303 4.474 4.170 0.002 0.000 0.296 213 I C -1.459 174.590 176.117 -0.112 0.000 1.538 213 I CA -0.325 60.914 61.300 -0.102 0.000 0.994 213 I CB 2.155 39.941 38.000 -0.356 0.000 1.372 213 I HN 0.481 nan 8.210 nan 0.000 0.478 214 T N 6.740 121.226 114.554 -0.112 0.000 2.848 214 T HA 0.622 4.973 4.350 0.002 0.000 0.285 214 T C -0.979 173.662 174.700 -0.098 0.000 0.995 214 T CA -0.436 61.614 62.100 -0.083 0.000 0.970 214 T CB 1.339 70.178 68.868 -0.048 0.000 0.976 214 T HN 0.308 nan 8.240 nan 0.000 0.441 215 L N 3.850 125.018 121.223 -0.091 0.000 2.372 215 L HA 0.696 5.037 4.340 0.002 0.000 0.274 215 L C 0.062 176.876 176.870 -0.093 0.000 0.988 215 L CA -0.868 53.898 54.840 -0.122 0.000 0.833 215 L CB 1.892 43.875 42.059 -0.127 0.000 1.236 215 L HN 0.764 nan 8.230 nan 0.000 0.410 216 T N -2.182 112.308 114.554 -0.105 0.000 2.912 216 T HA 0.551 4.903 4.350 0.002 0.000 0.299 216 T C -1.257 173.405 174.700 -0.063 0.000 1.052 216 T CA -0.648 61.435 62.100 -0.029 0.000 0.996 216 T CB 1.374 70.260 68.868 0.029 0.000 1.070 216 T HN 0.374 nan 8.240 nan 0.000 0.465 217 W N 2.051 123.414 121.300 0.104 0.000 2.496 217 W HA 0.571 5.232 4.660 0.002 0.000 0.327 217 W C 0.166 176.746 176.519 0.101 0.000 1.086 217 W CA -0.472 56.956 57.345 0.139 0.000 1.222 217 W CB 1.587 31.155 29.460 0.180 0.000 1.304 217 W HN 0.853 nan 8.180 nan 0.000 0.547 218 Q N 2.912 122.938 119.800 0.377 0.000 2.379 218 Q HA 0.616 4.957 4.340 0.002 0.000 0.278 218 Q C -1.128 174.894 176.000 0.038 0.000 1.068 218 Q CA -1.378 54.518 55.803 0.154 0.000 0.816 218 Q CB 2.893 31.663 28.738 0.053 0.000 1.387 218 Q HN 0.406 nan 8.270 nan 0.000 0.413 219 R N 1.434 121.841 120.500 -0.154 0.000 2.561 219 R HA 0.193 4.534 4.340 0.002 0.000 0.297 219 R C -1.055 175.122 176.300 -0.204 0.000 0.969 219 R CA -0.103 55.755 56.100 -0.403 0.000 0.879 219 R CB 0.830 30.626 30.300 -0.841 0.000 1.178 219 R HN 0.899 nan 8.270 nan 0.000 0.445 220 D N 3.072 123.382 120.400 -0.150 0.000 2.870 220 D HA -0.185 4.457 4.640 0.002 0.000 0.228 220 D C 0.699 176.964 176.300 -0.058 0.000 1.147 220 D CA 1.654 55.604 54.000 -0.084 0.000 0.757 220 D CB -1.048 39.703 40.800 -0.081 0.000 1.091 220 D HN 1.068 nan 8.370 nan 0.000 0.429 221 G N -0.218 108.552 108.800 -0.051 0.000 2.184 221 G HA2 -0.347 3.614 3.960 0.002 0.000 0.264 221 G HA3 -0.347 3.614 3.960 0.002 0.000 0.264 221 G C 0.000 174.872 174.900 -0.047 0.000 0.975 221 G CA 0.712 45.785 45.100 -0.044 0.000 0.642 221 G HN 0.495 nan 8.290 nan 0.000 0.536 222 E N 1.288 121.462 120.200 -0.043 0.000 2.158 222 E HA 0.359 4.710 4.350 0.002 0.000 0.271 222 E C -0.656 175.942 176.600 -0.003 0.000 0.911 222 E CA -0.867 55.516 56.400 -0.029 0.000 0.767 222 E CB 1.070 30.753 29.700 -0.028 0.000 1.120 222 E HN 0.258 nan 8.360 nan 0.000 0.405 223 D N 3.416 123.821 120.400 0.007 0.000 2.520 223 D HA -0.073 4.568 4.640 0.002 0.000 0.243 223 D C 0.283 176.627 176.300 0.074 0.000 1.160 223 D CA 0.570 54.597 54.000 0.046 0.000 0.877 223 D CB 0.780 41.597 40.800 0.028 0.000 1.150 223 D HN 0.356 nan 8.370 nan 0.000 0.494 224 Q N 1.906 121.789 119.800 0.138 0.000 2.247 224 Q HA 0.011 4.352 4.340 0.002 0.000 0.234 224 Q C 1.303 177.387 176.000 0.140 0.000 0.899 224 Q CA -0.016 55.877 55.803 0.149 0.000 0.951 224 Q CB -0.146 28.735 28.738 0.238 0.000 1.057 224 Q HN 0.441 nan 8.270 nan 0.000 0.444 225 T N 1.397 116.014 114.554 0.105 0.000 2.755 225 T HA -0.220 4.131 4.350 0.002 0.000 0.266 225 T C 1.514 176.259 174.700 0.075 0.000 1.041 225 T CA 1.599 63.750 62.100 0.085 0.000 1.147 225 T CB 0.118 69.017 68.868 0.052 0.000 0.847 225 T HN 0.369 nan 8.240 nan 0.000 0.478 226 Q N 0.730 120.570 119.800 0.066 0.000 2.354 226 Q HA 0.045 4.386 4.340 0.002 0.000 0.203 226 Q C 0.795 176.829 176.000 0.056 0.000 0.933 226 Q CA 0.801 56.636 55.803 0.052 0.000 0.901 226 Q CB -0.029 28.732 28.738 0.040 0.000 1.007 226 Q HN 0.561 nan 8.270 nan 0.000 0.495 227 D N 0.791 121.234 120.400 0.072 0.000 2.427 227 D HA 0.098 4.739 4.640 0.002 0.000 0.224 227 D C -0.440 175.901 176.300 0.069 0.000 1.157 227 D CA 0.080 54.114 54.000 0.057 0.000 0.828 227 D CB 0.468 41.299 40.800 0.051 0.000 0.974 227 D HN -0.089 nan 8.370 nan 0.000 0.498 228 T N 0.700 115.322 114.554 0.113 0.000 2.770 228 T HA 0.200 4.551 4.350 0.002 0.000 0.283 228 T C -0.075 174.710 174.700 0.141 0.000 0.988 228 T CA -0.620 61.586 62.100 0.178 0.000 0.957 228 T CB 2.120 71.144 68.868 0.260 0.000 0.930 228 T HN -0.035 nan 8.240 nan 0.000 0.443 229 E N 3.345 123.647 120.200 0.169 0.000 2.089 229 E HA 0.336 4.687 4.350 0.002 0.000 0.284 229 E C -1.237 175.429 176.600 0.110 0.000 1.023 229 E CA -0.656 55.831 56.400 0.144 0.000 0.819 229 E CB 0.545 30.377 29.700 0.221 0.000 1.076 229 E HN 0.316 nan 8.360 nan 0.000 0.396 230 L N 6.320 127.520 121.223 -0.038 0.000 2.333 230 L HA 0.305 4.646 4.340 0.002 0.000 0.280 230 L C -0.633 176.023 176.870 -0.355 0.000 1.004 230 L CA -0.777 53.960 54.840 -0.172 0.000 0.820 230 L CB 1.535 43.548 42.059 -0.077 0.000 1.247 230 L HN 0.335 nan 8.230 nan 0.000 0.416 231 V N 1.315 120.812 119.914 -0.697 0.000 2.997 231 V HA 0.511 4.632 4.120 0.002 0.000 0.311 231 V C 0.320 176.186 176.094 -0.381 0.000 1.066 231 V CA -0.933 60.973 62.300 -0.655 0.000 1.039 231 V CB 1.209 32.370 31.823 -1.103 0.000 1.081 231 V HN 0.868 nan 8.190 nan 0.000 0.467 232 E N 0.956 121.007 120.200 -0.249 0.000 2.384 232 E HA 0.106 4.458 4.350 0.002 0.000 0.266 232 E C -0.228 176.309 176.600 -0.105 0.000 1.012 232 E CA -0.257 56.061 56.400 -0.137 0.000 0.901 232 E CB 0.644 30.292 29.700 -0.086 0.000 0.967 232 E HN 0.868 nan 8.360 nan 0.000 0.435 233 T N 5.303 119.831 114.554 -0.044 0.000 2.902 233 T HA 0.077 4.428 4.350 0.002 0.000 0.301 233 T C 0.136 174.886 174.700 0.084 0.000 1.012 233 T CA 0.145 62.272 62.100 0.045 0.000 1.151 233 T CB 0.124 69.017 68.868 0.041 0.000 0.946 233 T HN 0.426 nan 8.240 nan 0.000 0.542 234 R N 3.575 124.163 120.500 0.147 0.000 2.803 234 R HA 0.617 4.958 4.340 0.002 0.000 0.276 234 R C -3.199 173.224 176.300 0.204 0.000 0.978 234 R CA -2.493 53.702 56.100 0.159 0.000 0.939 234 R CB 1.391 31.747 30.300 0.094 0.000 1.179 234 R HN 0.270 nan 8.270 nan 0.000 0.472 235 P HA 0.115 nan 4.420 nan 0.000 0.285 235 P C -0.167 177.061 177.300 -0.120 0.000 1.259 235 P CA -0.224 62.803 63.100 -0.121 0.000 0.794 235 P CB 1.788 33.434 31.700 -0.090 0.000 0.940 236 A N 3.073 125.766 122.820 -0.212 0.000 2.016 236 A HA 0.303 4.625 4.320 0.002 0.000 0.217 236 A C 1.629 179.152 177.584 -0.102 0.000 1.162 236 A CA 1.480 53.447 52.037 -0.116 0.000 0.662 236 A CB -1.140 17.782 19.000 -0.130 0.000 0.812 236 A HN 0.687 nan 8.150 nan 0.000 0.450 237 G N -0.275 108.437 108.800 -0.147 0.000 2.211 237 G HA2 -0.177 3.784 3.960 0.002 0.000 0.201 237 G HA3 -0.177 3.784 3.960 0.002 0.000 0.201 237 G C -0.056 174.773 174.900 -0.118 0.000 0.997 237 G CA 0.527 45.562 45.100 -0.108 0.000 0.652 237 G HN 0.861 nan 8.290 nan 0.000 0.500 238 D N -0.518 119.794 120.400 -0.148 0.000 2.980 238 D HA 0.430 5.071 4.640 0.002 0.000 0.333 238 D C 1.434 177.631 176.300 -0.172 0.000 1.356 238 D CA -0.595 53.326 54.000 -0.132 0.000 0.847 238 D CB -0.000 40.741 40.800 -0.097 0.000 1.122 238 D HN 0.210 nan 8.370 nan 0.000 0.475 239 R N -1.274 119.091 120.500 -0.225 0.000 3.870 239 R HA -0.171 4.170 4.340 0.002 0.000 0.463 239 R C 0.675 176.743 176.300 -0.387 0.000 0.790 239 R CA 1.819 57.766 56.100 -0.256 0.000 1.576 239 R CB -2.983 27.209 30.300 -0.179 0.000 2.233 239 R HN 0.606 nan 8.270 nan 0.000 0.463 240 T N -1.681 112.636 114.554 -0.395 0.000 2.862 240 T HA 0.730 5.081 4.350 0.002 0.000 0.276 240 T C 0.290 174.489 174.700 -0.835 0.000 0.974 240 T CA -0.617 61.245 62.100 -0.397 0.000 0.966 240 T CB 1.195 69.950 68.868 -0.189 0.000 1.072 240 T HN 0.052 nan 8.240 nan 0.000 0.538 241 F N -0.411 119.230 119.950 -0.514 0.000 2.618 241 F HA 0.610 5.138 4.527 0.002 0.000 0.332 241 F C 0.500 175.728 175.800 -0.953 0.000 1.061 241 F CA -1.027 56.548 58.000 -0.708 0.000 0.974 241 F CB 2.276 40.843 39.000 -0.721 0.000 1.310 241 F HN 0.561 nan 8.300 nan 0.000 0.491 242 Q N 0.872 120.573 119.800 -0.164 0.000 2.451 242 Q HA 0.669 5.010 4.340 0.002 0.000 0.281 242 Q C -1.472 174.757 176.000 0.381 0.000 1.099 242 Q CA -1.338 54.585 55.803 0.201 0.000 0.806 242 Q CB 3.805 32.694 28.738 0.251 0.000 1.419 242 Q HN 0.560 nan 8.270 nan 0.000 0.427 243 K N 1.121 121.787 120.400 0.442 0.000 2.622 243 K HA 0.385 4.706 4.320 0.002 0.000 0.273 243 K C -2.100 174.577 176.600 0.129 0.000 0.957 243 K CA -0.552 55.840 56.287 0.175 0.000 0.861 243 K CB 1.628 34.253 32.500 0.208 0.000 1.405 243 K HN 0.768 nan 8.250 nan 0.000 0.406 244 W N 0.929 122.138 121.300 -0.151 0.000 3.075 244 W HA 0.827 5.488 4.660 0.002 0.000 0.334 244 W C -1.968 174.442 176.519 -0.182 0.000 1.243 244 W CA -1.069 56.083 57.345 -0.321 0.000 1.170 244 W CB 1.384 30.287 29.460 -0.928 0.000 1.452 244 W HN 0.700 nan 8.180 nan 0.000 0.572 245 A N 1.213 124.272 122.820 0.398 0.000 2.398 245 A HA 0.836 5.157 4.320 0.002 0.000 0.301 245 A C -1.314 176.702 177.584 0.721 0.000 1.041 245 A CA -0.451 51.848 52.037 0.436 0.000 0.711 245 A CB 1.263 20.397 19.000 0.224 0.000 1.240 245 A HN 1.261 nan 8.150 nan 0.000 0.420 246 A N 0.991 124.186 122.820 0.625 0.000 2.356 246 A HA 0.903 5.224 4.320 0.002 0.000 0.323 246 A C -0.885 176.740 177.584 0.068 0.000 1.119 246 A CA -0.685 51.560 52.037 0.347 0.000 0.790 246 A CB 1.668 20.771 19.000 0.171 0.000 1.273 246 A HN 2.103 nan 8.150 nan 0.000 0.452 247 V N 1.719 121.433 119.914 -0.334 0.000 3.012 247 V HA 0.555 4.676 4.120 0.002 0.000 0.307 247 V C -1.062 174.736 176.094 -0.493 0.000 1.166 247 V CA -0.483 61.530 62.300 -0.478 0.000 0.974 247 V CB 2.269 33.562 31.823 -0.882 0.000 1.040 247 V HN 0.851 nan 8.190 nan 0.000 0.428 248 V N 6.219 125.926 119.914 -0.346 0.000 2.509 248 V HA 0.676 4.797 4.120 0.002 0.000 0.284 248 V C -0.066 175.764 176.094 -0.440 0.000 1.047 248 V CA 0.089 62.203 62.300 -0.309 0.000 0.952 248 V CB 1.377 33.107 31.823 -0.155 0.000 0.988 248 V HN 1.024 nan 8.190 nan 0.000 0.469 249 V N 3.089 122.726 119.914 -0.461 0.000 2.888 249 V HA 0.700 4.821 4.120 0.002 0.000 0.309 249 V C -3.030 172.905 176.094 -0.264 0.000 1.114 249 V CA -2.803 59.192 62.300 -0.508 0.000 0.940 249 V CB 2.203 33.470 31.823 -0.927 0.000 1.021 249 V HN 0.640 nan 8.190 nan 0.000 0.426 250 P HA 0.201 nan 4.420 nan 0.000 0.271 250 P C 0.049 177.303 177.300 -0.077 0.000 1.216 250 P CA 0.346 63.416 63.100 -0.049 0.000 0.776 250 P CB 0.742 32.449 31.700 0.011 0.000 0.881 251 S N 2.578 118.250 115.700 -0.046 0.000 2.546 251 S HA 0.288 4.759 4.470 0.002 0.000 0.290 251 S C 1.513 176.106 174.600 -0.013 0.000 1.290 251 S CA 1.281 59.457 58.200 -0.040 0.000 1.069 251 S CB -1.239 61.955 63.200 -0.009 0.000 0.846 251 S HN 0.848 nan 8.310 nan 0.000 0.495 252 G N 4.097 112.890 108.800 -0.011 0.000 2.490 252 G HA2 -0.259 3.703 3.960 0.002 0.000 0.214 252 G HA3 -0.259 3.703 3.960 0.002 0.000 0.214 252 G C 0.231 175.161 174.900 0.051 0.000 1.151 252 G CA 0.259 45.385 45.100 0.043 0.000 0.684 252 G HN 0.925 nan 8.290 nan 0.000 0.518 253 E N 1.224 121.443 120.200 0.031 0.000 2.320 253 E HA 0.499 4.850 4.350 0.002 0.000 0.234 253 E C 0.975 177.642 176.600 0.112 0.000 1.290 253 E CA 0.269 56.717 56.400 0.080 0.000 1.545 253 E CB 0.328 30.083 29.700 0.092 0.000 1.379 253 E HN 0.534 nan 8.360 nan 0.000 0.437 254 E N 1.097 121.320 120.200 0.039 0.000 2.250 254 E HA -0.138 4.213 4.350 0.002 0.000 0.192 254 E C 1.861 178.625 176.600 0.272 0.000 0.986 254 E CA 0.668 57.044 56.400 -0.040 0.000 0.849 254 E CB 0.230 29.595 29.700 -0.557 0.000 0.797 254 E HN 0.412 nan 8.360 nan 0.000 0.482 255 Q N 0.612 120.601 119.800 0.315 0.000 2.488 255 Q HA -0.085 4.256 4.340 0.002 0.000 0.211 255 Q C 1.197 177.328 176.000 0.218 0.000 0.967 255 Q CA 0.906 56.887 55.803 0.296 0.000 0.926 255 Q CB -0.036 28.832 28.738 0.215 0.000 0.992 255 Q HN 0.219 nan 8.270 nan 0.000 0.506 256 R N -0.596 120.027 120.500 0.204 0.000 2.299 256 R HA 0.136 4.477 4.340 0.002 0.000 0.197 256 R C -0.259 176.036 176.300 -0.008 0.000 0.971 256 R CA 0.174 56.321 56.100 0.079 0.000 1.030 256 R CB 0.264 30.582 30.300 0.031 0.000 0.932 256 R HN 0.172 nan 8.270 nan 0.000 0.477 257 Y N 0.175 120.552 120.300 0.128 0.000 2.352 257 Y HA 0.224 4.775 4.550 0.002 0.000 0.339 257 Y C 0.330 176.459 175.900 0.383 0.000 0.992 257 Y CA -0.736 57.488 58.100 0.206 0.000 1.100 257 Y CB 2.040 40.529 38.460 0.048 0.000 1.192 257 Y HN -0.130 nan 8.280 nan 0.000 0.458 258 T N -0.753 114.134 114.554 0.555 0.000 2.893 258 T HA 0.458 4.809 4.350 0.002 0.000 0.293 258 T C -1.040 173.819 174.700 0.265 0.000 1.027 258 T CA -0.840 61.505 62.100 0.408 0.000 0.988 258 T CB 1.184 70.184 68.868 0.219 0.000 1.043 258 T HN 0.744 nan 8.240 nan 0.000 0.461 259 c N 3.054 121.578 118.600 -0.128 0.000 2.295 259 c HA 0.645 5.216 4.570 0.002 0.000 0.331 259 c C -0.331 173.636 174.090 -0.206 0.000 1.280 259 c CA -0.357 55.610 56.329 -0.603 0.000 1.746 259 c CB -0.990 40.916 42.510 -1.007 0.000 2.328 259 c HN 1.091 nan 8.230 nan 0.000 0.521 260 H N 3.649 122.567 119.070 -0.254 0.000 2.623 260 H HA 0.551 5.108 4.556 0.002 0.000 0.299 260 H C -0.621 174.619 175.328 -0.146 0.000 1.052 260 H CA -0.071 55.892 56.048 -0.142 0.000 1.231 260 H CB 0.967 30.678 29.762 -0.086 0.000 1.389 260 H HN 0.556 nan 8.280 nan 0.000 0.469 261 V N 6.063 125.777 119.914 -0.333 0.000 2.364 261 V HA 0.182 4.303 4.120 0.002 0.000 0.272 261 V C 0.049 176.004 176.094 -0.232 0.000 1.036 261 V CA -0.570 61.587 62.300 -0.240 0.000 0.880 261 V CB 1.135 32.841 31.823 -0.195 0.000 0.991 261 V HN 0.749 nan 8.190 nan 0.000 0.460 262 Q N 4.622 124.337 119.800 -0.142 0.000 2.325 262 Q HA 0.568 4.909 4.340 0.002 0.000 0.262 262 Q C -1.322 174.647 176.000 -0.051 0.000 0.968 262 Q CA -0.553 55.195 55.803 -0.090 0.000 0.877 262 Q CB 1.300 30.012 28.738 -0.044 0.000 1.253 262 Q HN 0.920 nan 8.270 nan 0.000 0.448 263 H N 1.539 120.527 119.070 -0.138 0.000 3.085 263 H HA 0.075 4.632 4.556 0.002 0.000 0.356 263 H C 0.040 175.325 175.328 -0.072 0.000 1.178 263 H CA -0.314 55.656 56.048 -0.131 0.000 1.214 263 H CB 1.765 31.424 29.762 -0.172 0.000 1.881 263 H HN 0.835 nan 8.280 nan 0.000 0.538 264 E N 2.534 122.355 120.200 -0.631 0.000 2.114 264 E HA -0.173 4.178 4.350 0.002 0.000 0.199 264 E C 1.545 178.114 176.600 -0.051 0.000 1.008 264 E CA 1.746 57.959 56.400 -0.312 0.000 0.810 264 E CB -0.345 29.136 29.700 -0.364 0.000 0.739 264 E HN 0.842 nan 8.360 nan 0.000 0.456 265 G N 0.606 109.518 108.800 0.186 0.000 2.598 265 G HA2 -0.026 3.935 3.960 0.002 0.000 0.215 265 G HA3 -0.026 3.935 3.960 0.002 0.000 0.215 265 G C 0.697 175.694 174.900 0.161 0.000 1.131 265 G CA -0.124 45.123 45.100 0.246 0.000 0.785 265 G HN 0.097 nan 8.290 nan 0.000 0.539 266 L N 0.650 121.954 121.223 0.136 0.000 2.290 266 L HA 0.223 4.564 4.340 0.002 0.000 0.284 266 L C -1.174 175.711 176.870 0.024 0.000 1.078 266 L CA -1.670 53.206 54.840 0.060 0.000 0.815 266 L CB 1.865 43.942 42.059 0.030 0.000 1.162 266 L HN -0.052 nan 8.230 nan 0.000 0.435 267 P HA -0.120 nan 4.420 nan 0.000 0.218 267 P C -0.855 176.443 177.300 -0.003 0.000 1.148 267 P CA 1.287 64.392 63.100 0.008 0.000 0.822 267 P CB 0.193 31.898 31.700 0.008 0.000 0.784 268 K N -2.399 117.993 120.400 -0.013 0.000 2.557 268 K HA 0.390 4.711 4.320 0.002 0.000 0.261 268 K C -3.180 173.386 176.600 -0.057 0.000 0.932 268 K CA -2.199 54.074 56.287 -0.024 0.000 0.829 268 K CB 1.107 33.597 32.500 -0.016 0.000 1.358 268 K HN -0.297 nan 8.250 nan 0.000 0.430 269 P HA -0.012 nan 4.420 nan 0.000 0.265 269 P C -0.477 176.659 177.300 -0.274 0.000 1.193 269 P CA -0.013 62.967 63.100 -0.200 0.000 0.765 269 P CB 0.563 32.133 31.700 -0.217 0.000 0.823 270 L N 2.745 123.789 121.223 -0.298 0.000 2.395 270 L HA 0.315 4.656 4.340 0.002 0.000 0.269 270 L C 0.890 177.579 176.870 -0.303 0.000 1.133 270 L CA 0.005 54.706 54.840 -0.231 0.000 0.812 270 L CB 0.473 42.438 42.059 -0.156 0.000 1.125 270 L HN 0.327 nan 8.230 nan 0.000 0.452 271 T N 4.038 118.515 114.554 -0.128 0.000 3.060 271 T HA 0.501 4.852 4.350 0.002 0.000 0.367 271 T C -0.048 174.653 174.700 0.002 0.000 1.229 271 T CA -0.410 61.684 62.100 -0.009 0.000 1.104 271 T CB 0.215 69.146 68.868 0.105 0.000 1.083 271 T HN 0.255 nan 8.240 nan 0.000 0.524 272 L N 2.897 124.106 121.223 -0.023 0.000 2.431 272 L HA 0.799 5.140 4.340 0.002 0.000 0.260 272 L C 0.569 177.499 176.870 0.099 0.000 1.098 272 L CA -1.156 53.690 54.840 0.010 0.000 0.800 272 L CB 0.888 42.933 42.059 -0.024 0.000 1.210 272 L HN 0.536 nan 8.230 nan 0.000 0.465 273 R N 0.114 120.708 120.500 0.156 0.000 2.629 273 R HA 0.311 4.652 4.340 0.002 0.000 0.266 273 R C -1.162 175.313 176.300 0.291 0.000 1.051 273 R CA -0.958 55.326 56.100 0.306 0.000 0.895 273 R CB 0.801 31.259 30.300 0.263 0.000 1.246 273 R HN 0.660 nan 8.270 nan 0.000 0.459 274 W N 2.663 124.086 121.300 0.204 0.000 1.900 274 W HA 0.458 5.119 4.660 0.002 0.000 0.357 274 W C -0.718 175.867 176.519 0.111 0.000 1.390 274 W CA 0.324 57.769 57.345 0.165 0.000 1.428 274 W CB -0.159 29.371 29.460 0.118 0.000 1.295 274 W HN 0.934 nan 8.180 nan 0.000 0.666 275 E N -0.125 119.769 120.200 -0.510 0.000 2.381 275 E HA 0.459 4.810 4.350 0.002 0.000 0.281 275 E C -3.208 173.188 176.600 -0.340 0.000 1.151 275 E CA -1.154 54.810 56.400 -0.727 0.000 0.904 275 E CB 0.613 30.106 29.700 -0.345 0.000 1.234 275 E HN 0.236 nan 8.360 nan 0.000 0.427 276 P HA 0.492 nan 4.420 nan 0.000 0.291 276 P C -0.847 176.391 177.300 -0.104 0.000 1.304 276 P CA -0.461 62.558 63.100 -0.135 0.000 0.929 276 P CB 1.314 32.938 31.700 -0.126 0.000 1.317 277 S N 0.000 115.667 115.700 -0.055 0.000 2.498 277 S HA 0.000 4.471 4.470 0.002 0.000 0.327 277 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 277 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517