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 1zsd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 3.976 3.960 0.026 0.000 0.244 1 G C 0.000 174.766 174.900 -0.223 0.000 0.946 1 G CA 0.000 45.035 45.100 -0.109 0.000 0.502 2 S N 0.767 116.289 115.700 -0.296 0.000 2.601 2 S HA 0.734 5.220 4.470 0.026 0.000 0.271 2 S C -0.736 173.552 174.600 -0.520 0.000 1.305 2 S CA -0.102 57.951 58.200 -0.246 0.000 1.022 2 S CB 1.056 64.180 63.200 -0.126 0.000 0.940 2 S HN 0.539 nan 8.310 nan 0.000 0.525 3 H N -0.385 118.707 119.070 0.035 0.000 2.980 3 H HA 0.659 5.232 4.556 0.027 0.000 0.367 3 H C -0.626 174.748 175.328 0.076 0.000 1.206 3 H CA -0.659 55.422 56.048 0.055 0.000 1.126 3 H CB 1.845 31.636 29.762 0.048 0.000 1.838 3 H HN 0.683 nan 8.280 nan 0.000 0.552 4 S N 1.215 117.060 115.700 0.240 0.000 2.579 4 S HA 0.628 5.113 4.470 0.026 0.000 0.272 4 S C -1.118 173.623 174.600 0.236 0.000 1.141 4 S CA -0.998 57.321 58.200 0.199 0.000 0.843 4 S CB 2.047 65.333 63.200 0.144 0.000 1.122 4 S HN 0.631 nan 8.310 nan 0.000 0.468 5 M N 1.861 121.603 119.600 0.237 0.000 2.395 5 M HA 0.676 5.172 4.480 0.026 0.000 0.307 5 M C -1.609 174.813 176.300 0.202 0.000 1.091 5 M CA -0.341 55.133 55.300 0.290 0.000 0.919 5 M CB 1.611 34.432 32.600 0.369 0.000 1.662 5 M HN 0.790 nan 8.290 nan 0.000 0.440 6 R N 3.305 123.878 120.500 0.122 0.000 2.651 6 R HA 0.440 4.795 4.340 0.026 0.000 0.278 6 R C -2.174 173.891 176.300 -0.392 0.000 1.010 6 R CA -0.592 55.395 56.100 -0.188 0.000 0.896 6 R CB 2.020 32.115 30.300 -0.343 0.000 1.211 6 R HN 0.744 nan 8.270 nan 0.000 0.456 7 Y N 1.342 121.231 120.300 -0.685 0.000 2.393 7 Y HA 0.496 5.061 4.550 0.025 0.000 0.341 7 Y C -0.358 175.055 175.900 -0.811 0.000 0.988 7 Y CA -0.540 57.221 58.100 -0.565 0.000 1.078 7 Y CB 1.612 39.636 38.460 -0.726 0.000 1.203 7 Y HN 0.368 nan 8.280 nan 0.000 0.453 8 F N 3.381 123.318 119.950 -0.022 0.000 2.449 8 F HA 0.440 4.982 4.527 0.026 0.000 0.342 8 F C -1.092 174.792 175.800 0.140 0.000 1.127 8 F CA -1.177 56.816 58.000 -0.010 0.000 0.975 8 F CB 0.819 39.816 39.000 -0.005 0.000 1.146 8 F HN 0.280 nan 8.300 nan 0.000 0.444 9 Y N 1.069 121.408 120.300 0.065 0.000 2.377 9 Y HA 0.592 5.157 4.550 0.026 0.000 0.339 9 Y C 0.146 175.947 175.900 -0.165 0.000 1.011 9 Y CA -1.945 56.046 58.100 -0.182 0.000 1.093 9 Y CB 2.038 40.402 38.460 -0.160 0.000 1.201 9 Y HN 0.386 nan 8.280 nan 0.000 0.455 10 T N 2.626 117.076 114.554 -0.173 0.000 2.881 10 T HA 0.729 5.095 4.350 0.026 0.000 0.291 10 T C -0.713 173.913 174.700 -0.124 0.000 0.990 10 T CA -0.681 61.373 62.100 -0.077 0.000 0.976 10 T CB 1.053 69.888 68.868 -0.055 0.000 0.970 10 T HN 0.677 nan 8.240 nan 0.000 0.438 11 A N 4.302 127.157 122.820 0.059 0.000 2.304 11 A HA 0.833 5.169 4.320 0.026 0.000 0.314 11 A C -0.437 177.246 177.584 0.164 0.000 1.187 11 A CA -0.752 51.395 52.037 0.183 0.000 0.810 11 A CB 0.856 20.087 19.000 0.385 0.000 1.183 11 A HN 0.867 nan 8.150 nan 0.000 0.487 12 M N 3.816 123.490 119.600 0.124 0.000 2.197 12 M HA 0.446 4.942 4.480 0.026 0.000 0.301 12 M C -0.047 176.308 176.300 0.093 0.000 0.987 12 M CA -0.355 55.000 55.300 0.091 0.000 0.921 12 M CB 1.653 34.275 32.600 0.038 0.000 1.569 12 M HN 0.805 nan 8.290 nan 0.000 0.431 13 S N 4.896 120.658 115.700 0.103 0.000 2.632 13 S HA 0.661 5.147 4.470 0.026 0.000 0.267 13 S C -0.320 174.306 174.600 0.044 0.000 1.276 13 S CA -0.665 57.591 58.200 0.094 0.000 0.998 13 S CB 0.868 64.152 63.200 0.139 0.000 0.953 13 S HN 0.907 nan 8.310 nan 0.000 0.547 14 R N -0.916 119.607 120.500 0.038 0.000 2.994 14 R HA 0.319 4.675 4.340 0.026 0.000 0.219 14 R C -3.478 172.833 176.300 0.017 0.000 1.645 14 R CA -1.389 54.719 56.100 0.013 0.000 1.362 14 R CB -0.503 29.802 30.300 0.009 0.000 1.572 14 R HN 0.346 nan 8.270 nan 0.000 0.659 15 P HA -0.020 nan 4.420 nan 0.000 0.260 15 P C 0.999 178.307 177.300 0.013 0.000 1.172 15 P CA 2.024 65.139 63.100 0.024 0.000 0.760 15 P CB 0.739 32.456 31.700 0.028 0.000 0.773 16 G N 3.264 112.072 108.800 0.015 0.000 2.199 16 G HA2 -0.294 3.682 3.960 0.026 0.000 0.254 16 G HA3 -0.294 3.682 3.960 0.026 0.000 0.254 16 G C 0.581 175.486 174.900 0.007 0.000 0.982 16 G CA -0.270 44.835 45.100 0.009 0.000 0.632 16 G HN 0.577 nan 8.290 nan 0.000 0.529 17 R N 0.229 120.734 120.500 0.009 0.000 2.727 17 R HA 0.506 4.862 4.340 0.026 0.000 0.410 17 R C 0.975 177.283 176.300 0.012 0.000 1.101 17 R CA 0.328 56.432 56.100 0.007 0.000 1.045 17 R CB 0.625 30.926 30.300 0.002 0.000 1.380 17 R HN 1.493 nan 8.270 nan 0.000 0.587 18 G N 1.025 109.835 108.800 0.016 0.000 2.728 18 G HA2 -0.208 3.768 3.960 0.026 0.000 0.294 18 G HA3 -0.208 3.768 3.960 0.026 0.000 0.294 18 G C -0.686 174.232 174.900 0.031 0.000 1.342 18 G CA -0.910 44.203 45.100 0.021 0.000 0.866 18 G HN 0.147 nan 8.290 nan 0.000 0.534 19 E N 0.763 120.986 120.200 0.038 0.000 2.374 19 E HA 0.389 4.755 4.350 0.026 0.000 0.260 19 E C -1.933 174.707 176.600 0.066 0.000 1.101 19 E CA -1.260 55.170 56.400 0.051 0.000 0.907 19 E CB 0.179 29.910 29.700 0.052 0.000 1.014 19 E HN 0.267 nan 8.360 nan 0.000 0.427 20 P HA -0.024 nan 4.420 nan 0.000 0.264 20 P C -0.171 177.206 177.300 0.128 0.000 1.183 20 P CA 0.441 63.606 63.100 0.109 0.000 0.763 20 P CB 0.417 32.201 31.700 0.140 0.000 0.807 21 R N 3.263 123.831 120.500 0.112 0.000 2.390 21 R HA 0.412 4.767 4.340 0.026 0.000 0.291 21 R C -1.155 175.251 176.300 0.175 0.000 1.070 21 R CA -0.420 55.748 56.100 0.113 0.000 1.014 21 R CB 0.150 30.478 30.300 0.047 0.000 1.007 21 R HN 0.368 nan 8.270 nan 0.000 0.466 22 F N 6.004 125.984 119.950 0.050 0.000 2.477 22 F HA 0.513 5.055 4.527 0.025 0.000 0.335 22 F C -1.224 174.599 175.800 0.039 0.000 1.130 22 F CA -0.752 57.267 58.000 0.030 0.000 0.948 22 F CB 0.954 39.981 39.000 0.046 0.000 1.154 22 F HN 0.349 nan 8.300 nan 0.000 0.439 23 I N 5.449 125.597 120.570 -0.704 0.000 2.545 23 I HA 0.729 4.915 4.170 0.026 0.000 0.292 23 I C -0.846 174.810 176.117 -0.768 0.000 1.040 23 I CA -0.932 60.062 61.300 -0.511 0.000 1.068 23 I CB 2.015 39.860 38.000 -0.258 0.000 1.251 23 I HN 0.756 nan 8.210 nan 0.000 0.424 24 A N 5.924 128.428 122.820 -0.527 0.000 2.393 24 A HA 0.872 5.207 4.320 0.026 0.000 0.306 24 A C -0.984 176.497 177.584 -0.172 0.000 1.050 24 A CA -0.576 51.230 52.037 -0.385 0.000 0.724 24 A CB 1.741 20.258 19.000 -0.805 0.000 1.248 24 A HN 0.582 nan 8.150 nan 0.000 0.424 25 V N -0.390 119.551 119.914 0.046 0.000 2.789 25 V HA 0.990 5.126 4.120 0.026 0.000 0.311 25 V C 0.077 176.193 176.094 0.035 0.000 1.073 25 V CA -0.146 62.158 62.300 0.008 0.000 0.921 25 V CB 1.510 33.370 31.823 0.062 0.000 1.009 25 V HN 1.516 nan 8.190 nan 0.000 0.426 26 G N 1.998 110.576 108.800 -0.370 0.000 2.461 26 G HA2 0.711 4.687 3.960 0.026 0.000 0.323 26 G HA3 0.711 4.687 3.960 0.026 0.000 0.323 26 G C -1.942 172.637 174.900 -0.535 0.000 1.229 26 G CA -0.624 43.972 45.100 -0.840 0.000 0.941 26 G HN 0.668 nan 8.290 nan 0.000 0.477 27 Y N 0.272 120.556 120.300 -0.027 0.000 2.512 27 Y HA 0.550 5.116 4.550 0.028 0.000 0.348 27 Y C -0.202 176.010 175.900 0.520 0.000 0.990 27 Y CA -0.824 57.494 58.100 0.364 0.000 1.033 27 Y CB 2.963 41.624 38.460 0.335 0.000 1.259 27 Y HN 0.369 nan 8.280 nan 0.000 0.461 28 V N 4.192 124.511 119.914 0.676 0.000 2.376 28 V HA 0.301 4.437 4.120 0.026 0.000 0.287 28 V C -0.341 176.027 176.094 0.457 0.000 1.015 28 V CA -0.776 61.791 62.300 0.445 0.000 0.834 28 V CB 0.780 32.754 31.823 0.252 0.000 1.001 28 V HN 0.982 nan 8.190 nan 0.000 0.428 29 D N 3.293 123.919 120.400 0.377 0.000 3.608 29 D HA -0.229 4.427 4.640 0.026 0.000 0.152 29 D C 0.457 176.980 176.300 0.372 0.000 0.971 29 D CA 1.674 55.862 54.000 0.314 0.000 1.072 29 D CB -0.251 40.751 40.800 0.337 0.000 0.507 29 D HN 0.674 nan 8.370 nan 0.000 0.520 30 D N 0.812 121.444 120.400 0.386 0.000 2.460 30 D HA 0.142 4.798 4.640 0.026 0.000 0.229 30 D C -0.280 176.470 176.300 0.749 0.000 1.170 30 D CA 0.458 54.744 54.000 0.477 0.000 0.827 30 D CB 0.115 41.050 40.800 0.225 0.000 0.973 30 D HN 0.044 nan 8.370 nan 0.000 0.496 31 T N 0.901 115.874 114.554 0.698 0.000 2.791 31 T HA 0.165 4.530 4.350 0.026 0.000 0.288 31 T C -0.007 174.843 174.700 0.250 0.000 0.999 31 T CA -0.558 61.840 62.100 0.496 0.000 0.952 31 T CB 2.446 71.616 68.868 0.504 0.000 0.938 31 T HN -0.024 nan 8.240 nan 0.000 0.444 32 Q N 2.499 122.151 119.800 -0.246 0.000 2.327 32 Q HA 0.333 4.689 4.340 0.026 0.000 0.254 32 Q C -0.204 175.667 176.000 -0.216 0.000 0.952 32 Q CA -0.193 55.157 55.803 -0.755 0.000 0.884 32 Q CB 0.386 28.561 28.738 -0.939 0.000 1.224 32 Q HN 0.824 nan 8.270 nan 0.000 0.422 33 F N 1.849 121.598 119.950 -0.336 0.000 2.831 33 F HA 0.328 4.870 4.527 0.024 0.000 0.334 33 F C -0.564 175.116 175.800 -0.200 0.000 1.071 33 F CA -0.419 57.354 58.000 -0.378 0.000 1.172 33 F CB 0.366 39.018 39.000 -0.580 0.000 1.054 33 F HN 0.197 nan 8.300 nan 0.000 0.572 34 V N 0.192 119.748 119.914 -0.597 0.000 3.147 34 V HA 0.830 4.966 4.120 0.026 0.000 0.306 34 V C -0.972 175.003 176.094 -0.198 0.000 1.209 34 V CA -1.200 60.964 62.300 -0.227 0.000 1.023 34 V CB 2.002 33.771 31.823 -0.091 0.000 1.059 34 V HN 0.598 nan 8.190 nan 0.000 0.435 35 R N 1.675 122.153 120.500 -0.037 0.000 2.710 35 R HA 0.854 5.210 4.340 0.026 0.000 0.270 35 R C -2.368 173.946 176.300 0.024 0.000 1.021 35 R CA -0.669 55.389 56.100 -0.070 0.000 0.889 35 R CB 2.259 32.498 30.300 -0.102 0.000 1.243 35 R HN 1.069 nan 8.270 nan 0.000 0.464 36 F N 1.507 121.320 119.950 -0.228 0.000 2.588 36 F HA 0.432 4.973 4.527 0.024 0.000 0.314 36 F C -1.941 173.758 175.800 -0.167 0.000 1.134 36 F CA -0.603 57.293 58.000 -0.173 0.000 0.961 36 F CB 2.386 41.209 39.000 -0.294 0.000 1.239 36 F HN 0.716 nan 8.300 nan 0.000 0.448 37 D N 2.789 122.744 120.400 -0.742 0.000 2.620 37 D HA 0.204 4.860 4.640 0.026 0.000 0.252 37 D C 0.445 176.403 176.300 -0.570 0.000 1.207 37 D CA 0.010 53.749 54.000 -0.435 0.000 0.884 37 D CB 2.143 42.779 40.800 -0.273 0.000 1.262 37 D HN 0.517 nan 8.370 nan 0.000 0.552 38 S N 2.312 117.899 115.700 -0.188 0.000 2.507 38 S HA -0.123 4.363 4.470 0.026 0.000 0.235 38 S C 0.947 175.512 174.600 -0.058 0.000 0.988 38 S CA 0.653 58.839 58.200 -0.022 0.000 0.944 38 S CB 0.141 63.505 63.200 0.273 0.000 0.762 38 S HN 0.352 nan 8.310 nan 0.000 0.526 39 D N 1.867 122.215 120.400 -0.088 0.000 2.349 39 D HA 0.410 5.065 4.640 0.026 0.000 0.215 39 D C 0.843 177.088 176.300 -0.092 0.000 1.016 39 D CA 0.384 54.345 54.000 -0.065 0.000 0.870 39 D CB 0.106 40.876 40.800 -0.051 0.000 0.917 39 D HN 0.594 nan 8.370 nan 0.000 0.524 40 A N 0.414 123.144 122.820 -0.150 0.000 2.466 40 A HA 0.406 4.741 4.320 0.026 0.000 0.238 40 A C 1.731 179.257 177.584 -0.097 0.000 1.074 40 A CA 0.434 52.387 52.037 -0.140 0.000 0.774 40 A CB 0.446 19.326 19.000 -0.199 0.000 1.015 40 A HN 0.157 nan 8.150 nan 0.000 0.498 41 A N 1.532 124.307 122.820 -0.075 0.000 1.927 41 A HA 0.011 4.347 4.320 0.026 0.000 0.220 41 A C 1.351 178.907 177.584 -0.046 0.000 1.185 41 A CA 2.122 54.129 52.037 -0.051 0.000 0.639 41 A CB -0.674 18.299 19.000 -0.045 0.000 0.820 41 A HN 1.906 nan 8.150 nan 0.000 0.451 42 S N -0.870 114.795 115.700 -0.058 0.000 2.539 42 S HA 0.541 5.027 4.470 0.026 0.000 0.235 42 S C -3.143 171.416 174.600 -0.068 0.000 1.326 42 S CA -1.572 56.603 58.200 -0.041 0.000 1.183 42 S CB 1.126 64.310 63.200 -0.026 0.000 1.073 42 S HN 0.047 nan 8.310 nan 0.000 0.480 43 P HA 0.145 nan 4.420 nan 0.000 0.258 43 P C -0.257 177.036 177.300 -0.012 0.000 1.187 43 P CA 0.349 63.325 63.100 -0.206 0.000 0.767 43 P CB 0.086 31.710 31.700 -0.126 0.000 0.770 44 R N 0.607 121.073 120.500 -0.058 0.000 2.663 44 R HA 0.503 4.859 4.340 0.026 0.000 0.267 44 R C -1.264 175.219 176.300 0.304 0.000 1.038 44 R CA -0.823 55.412 56.100 0.225 0.000 0.886 44 R CB 0.180 30.553 30.300 0.121 0.000 1.249 44 R HN 0.067 nan 8.270 nan 0.000 0.463 45 T N 2.116 116.994 114.554 0.540 0.000 2.870 45 T HA 0.164 4.530 4.350 0.026 0.000 0.300 45 T C -0.437 174.496 174.700 0.388 0.000 0.989 45 T CA -0.014 62.436 62.100 0.584 0.000 1.139 45 T CB 0.531 69.828 68.868 0.716 0.000 0.920 45 T HN 0.432 nan 8.240 nan 0.000 0.537 46 E N 3.613 123.956 120.200 0.239 0.000 2.288 46 E HA 0.354 4.719 4.350 0.026 0.000 0.268 46 E C -2.569 174.053 176.600 0.037 0.000 0.885 46 E CA -2.502 53.888 56.400 -0.015 0.000 0.767 46 E CB 1.929 31.579 29.700 -0.084 0.000 1.220 46 E HN 0.353 nan 8.360 nan 0.000 0.427 47 P HA 0.120 nan 4.420 nan 0.000 0.275 47 P C -0.255 177.001 177.300 -0.074 0.000 1.227 47 P CA -0.275 62.833 63.100 0.014 0.000 0.781 47 P CB 1.006 32.640 31.700 -0.109 0.000 0.906 48 R N 0.761 121.202 120.500 -0.098 0.000 2.549 48 R HA 0.487 4.842 4.340 0.026 0.000 0.361 48 R C -0.020 176.160 176.300 -0.200 0.000 0.969 48 R CA -0.266 55.744 56.100 -0.151 0.000 1.158 48 R CB 0.782 30.979 30.300 -0.171 0.000 1.456 48 R HN 0.565 nan 8.270 nan 0.000 0.540 49 A N 0.885 123.526 122.820 -0.298 0.000 2.455 49 A HA 0.616 4.952 4.320 0.026 0.000 0.300 49 A C -2.310 174.974 177.584 -0.499 0.000 1.040 49 A CA -1.225 50.520 52.037 -0.488 0.000 0.697 49 A CB 2.028 20.458 19.000 -0.950 0.000 1.265 49 A HN -0.193 nan 8.150 nan 0.000 0.407 50 P HA -0.145 nan 4.420 nan 0.000 0.215 50 P C 1.369 178.620 177.300 -0.081 0.000 1.153 50 P CA 1.689 64.706 63.100 -0.139 0.000 0.853 50 P CB -0.050 31.638 31.700 -0.019 0.000 0.788 51 W N -1.200 120.124 121.300 0.041 0.000 2.611 51 W HA 0.047 4.722 4.660 0.025 0.000 0.251 51 W C 1.161 177.717 176.519 0.061 0.000 1.265 51 W CA 0.009 57.377 57.345 0.039 0.000 1.295 51 W CB -1.264 28.202 29.460 0.011 0.000 1.129 51 W HN -0.042 nan 8.180 nan 0.000 0.630 52 I N 1.440 121.907 120.570 -0.173 0.000 3.427 52 I HA -0.020 4.166 4.170 0.026 0.000 0.288 52 I C 2.214 178.480 176.117 0.247 0.000 1.249 52 I CA 0.864 62.164 61.300 0.001 0.000 1.421 52 I CB -0.253 37.656 38.000 -0.151 0.000 1.086 52 I HN -0.158 nan 8.210 nan 0.000 0.448 53 E N 0.440 120.750 120.200 0.183 0.000 2.160 53 E HA -0.303 4.063 4.350 0.026 0.000 0.195 53 E C 1.831 178.593 176.600 0.270 0.000 0.991 53 E CA 1.452 57.988 56.400 0.227 0.000 0.810 53 E CB -0.157 29.585 29.700 0.071 0.000 0.742 53 E HN 0.703 nan 8.360 nan 0.000 0.466 54 Q N 0.880 120.805 119.800 0.208 0.000 2.500 54 Q HA -0.043 4.313 4.340 0.026 0.000 0.213 54 Q C 0.041 176.156 176.000 0.193 0.000 0.974 54 Q CA 0.505 56.416 55.803 0.180 0.000 0.918 54 Q CB 0.046 28.870 28.738 0.143 0.000 0.980 54 Q HN 0.025 nan 8.270 nan 0.000 0.505 55 E N 1.917 122.238 120.200 0.201 0.000 2.384 55 E HA 0.168 4.534 4.350 0.026 0.000 0.266 55 E C 0.331 177.096 176.600 0.275 0.000 1.012 55 E CA 0.443 56.873 56.400 0.051 0.000 0.901 55 E CB 0.726 30.070 29.700 -0.593 0.000 0.967 55 E HN 0.368 nan 8.360 nan 0.000 0.435 56 G N 2.989 111.921 108.800 0.221 0.000 2.684 56 G HA2 0.113 4.088 3.960 0.026 0.000 0.255 56 G HA3 0.113 4.088 3.960 0.026 0.000 0.255 56 G C -1.559 173.581 174.900 0.401 0.000 1.219 56 G CA -0.903 44.366 45.100 0.282 0.000 0.901 56 G HN 0.317 nan 8.290 nan 0.000 0.548 57 P HA -0.092 nan 4.420 nan 0.000 0.218 57 P C 1.547 179.027 177.300 0.299 0.000 1.148 57 P CA 1.164 64.486 63.100 0.370 0.000 0.822 57 P CB 0.313 32.149 31.700 0.227 0.000 0.784 58 E N -1.145 119.186 120.200 0.219 0.000 2.110 58 E HA -0.225 4.141 4.350 0.026 0.000 0.193 58 E C 1.897 178.571 176.600 0.123 0.000 0.988 58 E CA 1.264 57.756 56.400 0.154 0.000 0.804 58 E CB -1.164 28.618 29.700 0.137 0.000 0.745 58 E HN 0.268 nan 8.360 nan 0.000 0.458 59 Y N -0.890 119.400 120.300 -0.018 0.000 2.114 59 Y HA -0.187 4.377 4.550 0.024 0.000 0.284 59 Y C 1.726 177.471 175.900 -0.260 0.000 1.143 59 Y CA 2.227 60.201 58.100 -0.210 0.000 1.135 59 Y CB -0.552 37.687 38.460 -0.368 0.000 0.980 59 Y HN 0.098 nan 8.280 nan 0.000 0.499 60 W N 0.865 122.310 121.300 0.241 0.000 2.402 60 W HA -0.147 4.525 4.660 0.019 0.000 0.286 60 W C 2.031 178.575 176.519 0.042 0.000 1.221 60 W CA 1.013 58.444 57.345 0.142 0.000 1.257 60 W CB -0.221 29.363 29.460 0.206 0.000 1.120 60 W HN 0.088 nan 8.180 nan 0.000 0.551 61 D N -0.367 120.158 120.400 0.208 0.000 2.162 61 D HA -0.104 4.552 4.640 0.026 0.000 0.203 61 D C 2.041 178.338 176.300 -0.005 0.000 0.967 61 D CA 0.978 55.047 54.000 0.114 0.000 0.840 61 D CB -0.466 40.397 40.800 0.105 0.000 0.972 61 D HN 0.177 nan 8.370 nan 0.000 0.482 62 R N 0.936 121.386 120.500 -0.084 0.000 2.073 62 R HA -0.065 4.290 4.340 0.026 0.000 0.234 62 R C 1.895 178.016 176.300 -0.299 0.000 1.134 62 R CA 1.103 57.095 56.100 -0.180 0.000 0.952 62 R CB 0.014 30.189 30.300 -0.208 0.000 0.850 62 R HN 0.096 nan 8.270 nan 0.000 0.433 63 N N -0.550 117.918 118.700 -0.386 0.000 2.120 63 N HA -0.123 4.633 4.740 0.026 0.000 0.188 63 N C 1.510 176.808 175.510 -0.354 0.000 1.024 63 N CA 1.951 54.701 53.050 -0.499 0.000 0.852 63 N CB -0.153 38.072 38.487 -0.436 0.000 1.003 63 N HN 0.279 nan 8.380 nan 0.000 0.424 64 T N 1.740 116.274 114.554 -0.034 0.000 2.788 64 T HA -0.100 4.266 4.350 0.026 0.000 0.268 64 T C 1.893 176.553 174.700 -0.067 0.000 1.044 64 T CA 0.977 63.143 62.100 0.111 0.000 1.139 64 T CB -0.072 68.937 68.868 0.234 0.000 0.867 64 T HN 0.197 nan 8.240 nan 0.000 0.454 65 Q N 0.492 120.221 119.800 -0.117 0.000 2.084 65 Q HA 0.044 4.400 4.340 0.026 0.000 0.202 65 Q C 2.455 178.304 176.000 -0.252 0.000 0.978 65 Q CA 1.109 56.829 55.803 -0.139 0.000 0.844 65 Q CB -0.552 28.117 28.738 -0.115 0.000 0.898 65 Q HN 0.549 nan 8.270 nan 0.000 0.426 66 I N -0.041 120.293 120.570 -0.392 0.000 2.163 66 I HA -0.275 3.911 4.170 0.026 0.000 0.243 66 I C 1.912 177.703 176.117 -0.543 0.000 1.085 66 I CA 1.189 62.185 61.300 -0.506 0.000 1.347 66 I CB -0.340 37.230 38.000 -0.717 0.000 1.044 66 I HN 0.059 nan 8.210 nan 0.000 0.408 67 F N 1.069 120.719 119.950 -0.499 0.000 2.259 67 F HA -0.103 4.439 4.527 0.025 0.000 0.298 67 F C 2.418 177.673 175.800 -0.908 0.000 1.088 67 F CA 1.019 58.511 58.000 -0.847 0.000 1.358 67 F CB -0.808 37.380 39.000 -1.352 0.000 1.040 67 F HN -0.073 nan 8.300 nan 0.000 0.505 68 K N -0.407 119.733 120.400 -0.433 0.000 2.057 68 K HA -0.108 4.227 4.320 0.026 0.000 0.206 68 K C 2.007 178.496 176.600 -0.185 0.000 1.050 68 K CA 1.783 57.972 56.287 -0.163 0.000 0.935 68 K CB -0.465 32.029 32.500 -0.009 0.000 0.715 68 K HN 0.168 nan 8.250 nan 0.000 0.439 69 T N 1.434 115.857 114.554 -0.218 0.000 2.777 69 T HA -0.071 4.295 4.350 0.026 0.000 0.266 69 T C 1.507 176.066 174.700 -0.235 0.000 1.040 69 T CA 1.093 63.081 62.100 -0.186 0.000 1.141 69 T CB -0.194 68.571 68.868 -0.173 0.000 0.868 69 T HN 0.192 nan 8.240 nan 0.000 0.444 70 N N 1.012 119.499 118.700 -0.354 0.000 2.166 70 N HA -0.075 4.680 4.740 0.026 0.000 0.186 70 N C 2.051 177.202 175.510 -0.599 0.000 1.019 70 N CA 1.246 54.042 53.050 -0.424 0.000 0.856 70 N CB -0.816 37.283 38.487 -0.646 0.000 0.993 70 N HN 0.345 nan 8.380 nan 0.000 0.426 71 T N 2.033 116.138 114.554 -0.747 0.000 2.665 71 T HA -0.149 4.217 4.350 0.026 0.000 0.268 71 T C 1.814 176.437 174.700 -0.128 0.000 1.035 71 T CA 1.217 63.058 62.100 -0.432 0.000 1.151 71 T CB -0.117 68.706 68.868 -0.074 0.000 0.862 71 T HN 0.275 nan 8.240 nan 0.000 0.438 72 Q N 0.559 120.295 119.800 -0.107 0.000 2.079 72 Q HA -0.029 4.327 4.340 0.026 0.000 0.200 72 Q C 2.661 178.635 176.000 -0.043 0.000 0.974 72 Q CA 1.375 57.150 55.803 -0.047 0.000 0.840 72 Q CB -1.116 27.593 28.738 -0.050 0.000 0.898 72 Q HN 0.506 nan 8.270 nan 0.000 0.430 73 T N 0.620 115.129 114.554 -0.076 0.000 2.746 73 T HA -0.133 4.232 4.350 0.026 0.000 0.267 73 T C 1.629 176.259 174.700 -0.116 0.000 1.039 73 T CA 1.162 63.201 62.100 -0.101 0.000 1.142 73 T CB -0.382 68.401 68.868 -0.142 0.000 0.866 73 T HN 0.248 nan 8.240 nan 0.000 0.444 74 Y N 1.334 121.597 120.300 -0.063 0.000 2.421 74 Y HA 0.034 4.600 4.550 0.026 0.000 0.292 74 Y C 2.576 178.513 175.900 0.061 0.000 1.136 74 Y CA 0.625 58.754 58.100 0.049 0.000 1.255 74 Y CB -0.163 38.383 38.460 0.143 0.000 0.991 74 Y HN 0.077 nan 8.280 nan 0.000 0.552 75 R N -0.230 120.351 120.500 0.136 0.000 2.090 75 R HA -0.154 4.202 4.340 0.026 0.000 0.228 75 R C 2.147 178.468 176.300 0.035 0.000 1.110 75 R CA 1.392 57.550 56.100 0.097 0.000 0.973 75 R CB -0.212 30.131 30.300 0.071 0.000 0.869 75 R HN 0.398 nan 8.270 nan 0.000 0.440 76 E N 0.448 120.644 120.200 -0.007 0.000 2.072 76 E HA -0.140 4.226 4.350 0.026 0.000 0.191 76 E C 1.671 178.224 176.600 -0.077 0.000 0.985 76 E CA 1.297 57.670 56.400 -0.044 0.000 0.801 76 E CB 0.163 29.830 29.700 -0.054 0.000 0.750 76 E HN 0.160 nan 8.360 nan 0.000 0.452 77 S N 0.806 116.455 115.700 -0.086 0.000 2.382 77 S HA -0.134 4.352 4.470 0.026 0.000 0.228 77 S C 1.969 176.497 174.600 -0.121 0.000 1.027 77 S CA 0.826 58.953 58.200 -0.122 0.000 0.991 77 S CB -0.199 62.906 63.200 -0.157 0.000 0.823 77 S HN 0.263 nan 8.310 nan 0.000 0.469 78 L N 0.932 122.148 121.223 -0.011 0.000 2.083 78 L HA -0.098 4.258 4.340 0.026 0.000 0.209 78 L C 2.738 179.574 176.870 -0.056 0.000 1.083 78 L CA 1.188 56.046 54.840 0.031 0.000 0.752 78 L CB -0.370 41.772 42.059 0.139 0.000 0.899 78 L HN 0.230 nan 8.230 nan 0.000 0.433 79 R N -0.096 120.361 120.500 -0.072 0.000 2.075 79 R HA -0.134 4.222 4.340 0.026 0.000 0.232 79 R C 2.009 178.170 176.300 -0.231 0.000 1.126 79 R CA 1.702 57.741 56.100 -0.103 0.000 0.963 79 R CB -0.542 29.714 30.300 -0.073 0.000 0.858 79 R HN 0.547 nan 8.270 nan 0.000 0.435 80 N N 0.411 118.914 118.700 -0.328 0.000 2.058 80 N HA -0.167 4.588 4.740 0.026 0.000 0.191 80 N C 1.631 176.485 175.510 -1.092 0.000 1.037 80 N CA 0.862 53.526 53.050 -0.643 0.000 0.848 80 N CB -0.090 38.061 38.487 -0.559 0.000 1.021 80 N HN -0.006 nan 8.380 nan 0.000 0.422 81 L N 1.388 122.133 121.223 -0.796 0.000 2.141 81 L HA -0.076 4.280 4.340 0.026 0.000 0.209 81 L C 2.393 179.028 176.870 -0.392 0.000 1.094 81 L CA 1.188 55.601 54.840 -0.712 0.000 0.763 81 L CB -0.575 40.979 42.059 -0.842 0.000 0.908 81 L HN 0.145 nan 8.230 nan 0.000 0.437 82 R N -0.265 120.066 120.500 -0.281 0.000 2.091 82 R HA -0.173 4.183 4.340 0.026 0.000 0.238 82 R C 2.160 178.400 176.300 -0.099 0.000 1.136 82 R CA 1.667 57.687 56.100 -0.134 0.000 0.959 82 R CB -0.662 29.587 30.300 -0.085 0.000 0.856 82 R HN 0.437 nan 8.270 nan 0.000 0.437 83 G N -0.222 108.457 108.800 -0.201 0.000 2.402 83 G HA2 -0.251 3.725 3.960 0.026 0.000 0.216 83 G HA3 -0.251 3.725 3.960 0.026 0.000 0.216 83 G C 0.976 175.848 174.900 -0.046 0.000 1.162 83 G CA 0.571 45.591 45.100 -0.133 0.000 0.777 83 G HN 0.334 nan 8.290 nan 0.000 0.539 84 Y N -0.343 119.850 120.300 -0.178 0.000 2.315 84 Y HA -0.027 4.539 4.550 0.026 0.000 0.288 84 Y C 1.779 177.454 175.900 -0.375 0.000 1.154 84 Y CA -0.036 57.873 58.100 -0.319 0.000 1.229 84 Y CB -0.674 37.493 38.460 -0.489 0.000 0.980 84 Y HN 0.319 nan 8.280 nan 0.000 0.540 85 Y N -0.105 120.240 120.300 0.075 0.000 2.555 85 Y HA 0.187 4.752 4.550 0.026 0.000 0.259 85 Y C 0.349 176.272 175.900 0.039 0.000 1.179 85 Y CA -0.853 57.283 58.100 0.060 0.000 1.230 85 Y CB -0.498 38.005 38.460 0.071 0.000 1.146 85 Y HN 0.086 nan 8.280 nan 0.000 0.526 86 N N 1.210 119.985 118.700 0.126 0.000 2.716 86 N HA -0.239 4.517 4.740 0.026 0.000 0.250 86 N C -0.563 175.001 175.510 0.091 0.000 1.033 86 N CA 0.797 53.897 53.050 0.084 0.000 0.727 86 N CB -1.253 37.279 38.487 0.075 0.000 0.950 86 N HN 0.557 nan 8.380 nan 0.000 0.541 87 Q N -0.124 119.730 119.800 0.089 0.000 2.221 87 Q HA 0.422 4.778 4.340 0.026 0.000 0.242 87 Q C 0.491 176.537 176.000 0.077 0.000 0.940 87 Q CA -0.440 55.414 55.803 0.085 0.000 0.896 87 Q CB 1.265 30.028 28.738 0.041 0.000 1.226 87 Q HN 0.260 nan 8.270 nan 0.000 0.463 88 S N 0.298 116.059 115.700 0.102 0.000 2.584 88 S HA -0.027 4.458 4.470 0.026 0.000 0.270 88 S C 0.487 175.150 174.600 0.105 0.000 1.346 88 S CA -0.092 58.161 58.200 0.089 0.000 1.018 88 S CB 0.523 63.773 63.200 0.082 0.000 0.899 88 S HN 0.619 nan 8.310 nan 0.000 0.542 89 E N 1.632 121.876 120.200 0.074 0.000 2.489 89 E HA 0.123 4.488 4.350 0.026 0.000 0.193 89 E C 1.420 178.064 176.600 0.074 0.000 1.057 89 E CA 0.389 56.832 56.400 0.073 0.000 0.866 89 E CB 0.017 29.744 29.700 0.045 0.000 0.916 89 E HN 0.673 nan 8.360 nan 0.000 0.500 90 A N 1.017 123.879 122.820 0.071 0.000 2.195 90 A HA 0.221 4.557 4.320 0.026 0.000 0.210 90 A C 1.243 178.846 177.584 0.032 0.000 1.165 90 A CA 0.387 52.452 52.037 0.046 0.000 0.806 90 A CB 0.250 19.270 19.000 0.032 0.000 0.847 90 A HN 0.198 nan 8.150 nan 0.000 0.482 91 G N -0.703 108.133 108.800 0.060 0.000 2.462 91 G HA2 0.474 4.450 3.960 0.026 0.000 0.319 91 G HA3 0.474 4.450 3.960 0.026 0.000 0.319 91 G C -0.429 174.364 174.900 -0.179 0.000 1.171 91 G CA -0.181 44.878 45.100 -0.067 0.000 0.920 91 G HN 0.126 nan 8.290 nan 0.000 0.499 92 S N -0.126 115.367 115.700 -0.345 0.000 2.508 92 S HA 0.564 5.050 4.470 0.026 0.000 0.284 92 S C -0.723 173.511 174.600 -0.610 0.000 1.192 92 S CA -0.350 57.678 58.200 -0.287 0.000 1.070 92 S CB 0.939 64.041 63.200 -0.164 0.000 1.004 92 S HN 0.644 nan 8.310 nan 0.000 0.493 93 H N 0.347 119.399 119.070 -0.029 0.000 2.946 93 H HA 0.656 5.228 4.556 0.026 0.000 0.365 93 H C -0.802 174.491 175.328 -0.057 0.000 1.197 93 H CA -0.691 55.290 56.048 -0.112 0.000 1.131 93 H CB 1.219 30.937 29.762 -0.073 0.000 1.849 93 H HN 0.411 nan 8.280 nan 0.000 0.555 94 I N 2.075 122.633 120.570 -0.019 0.000 2.533 94 I HA 0.331 4.517 4.170 0.026 0.000 0.290 94 I C -0.839 175.362 176.117 0.140 0.000 1.056 94 I CA -0.480 60.853 61.300 0.056 0.000 1.057 94 I CB 2.049 40.050 38.000 0.002 0.000 1.240 94 I HN 0.287 nan 8.210 nan 0.000 0.423 95 I N 5.415 126.140 120.570 0.258 0.000 2.404 95 I HA 0.382 4.568 4.170 0.026 0.000 0.293 95 I C -0.536 175.752 176.117 0.285 0.000 0.992 95 I CA -0.443 61.058 61.300 0.335 0.000 1.149 95 I CB 1.823 40.074 38.000 0.420 0.000 1.315 95 I HN 0.536 nan 8.210 nan 0.000 0.446 96 Q N 5.579 125.542 119.800 0.272 0.000 2.377 96 Q HA 0.647 5.002 4.340 0.026 0.000 0.271 96 Q C -0.910 175.272 176.000 0.304 0.000 1.077 96 Q CA -0.901 55.049 55.803 0.245 0.000 0.820 96 Q CB 3.359 32.209 28.738 0.187 0.000 1.347 96 Q HN 0.464 nan 8.270 nan 0.000 0.444 97 R N 2.342 123.015 120.500 0.288 0.000 2.604 97 R HA 0.627 4.983 4.340 0.026 0.000 0.281 97 R C -1.688 174.677 176.300 0.109 0.000 1.020 97 R CA -0.476 55.792 56.100 0.280 0.000 0.899 97 R CB 1.447 31.989 30.300 0.403 0.000 1.205 97 R HN 0.775 nan 8.270 nan 0.000 0.450 98 M N 2.982 122.629 119.600 0.077 0.000 2.326 98 M HA 0.504 5.000 4.480 0.026 0.000 0.292 98 M C -1.778 174.503 176.300 -0.032 0.000 1.081 98 M CA -0.909 54.276 55.300 -0.192 0.000 0.919 98 M CB 2.077 34.528 32.600 -0.248 0.000 1.634 98 M HN 0.617 nan 8.290 nan 0.000 0.451 99 Y N 0.101 120.295 120.300 -0.176 0.000 2.597 99 Y HA 1.019 5.585 4.550 0.026 0.000 0.340 99 Y C -0.511 175.442 175.900 0.090 0.000 1.097 99 Y CA -0.396 57.712 58.100 0.014 0.000 1.037 99 Y CB 1.587 40.072 38.460 0.042 0.000 1.305 99 Y HN 1.179 nan 8.280 nan 0.000 0.463 100 G N -0.533 108.507 108.800 0.401 0.000 2.324 100 G HA2 0.434 4.410 3.960 0.026 0.000 0.293 100 G HA3 0.434 4.410 3.960 0.026 0.000 0.293 100 G C -1.673 173.440 174.900 0.355 0.000 1.297 100 G CA -0.492 44.823 45.100 0.359 0.000 0.853 100 G HN 1.492 nan 8.290 nan 0.000 0.535 101 c N -0.701 118.067 118.600 0.280 0.000 2.614 101 c HA 0.910 5.495 4.570 0.026 0.000 0.320 101 c C -1.113 173.102 174.090 0.208 0.000 1.200 101 c CA -1.269 55.190 56.329 0.217 0.000 1.700 101 c CB 1.718 44.304 42.510 0.125 0.000 2.275 101 c HN 0.664 nan 8.230 nan 0.000 0.492 102 D N 1.652 122.159 120.400 0.179 0.000 2.375 102 D HA 0.657 5.313 4.640 0.026 0.000 0.247 102 D C -0.565 175.795 176.300 0.101 0.000 1.061 102 D CA -0.015 54.077 54.000 0.153 0.000 0.834 102 D CB 1.825 42.729 40.800 0.174 0.000 1.247 102 D HN 0.575 nan 8.370 nan 0.000 0.489 103 L N 1.010 122.294 121.223 0.101 0.000 2.334 103 L HA 0.643 4.999 4.340 0.026 0.000 0.273 103 L C 1.202 178.107 176.870 0.060 0.000 1.013 103 L CA -0.961 53.925 54.840 0.078 0.000 0.816 103 L CB 1.871 43.988 42.059 0.096 0.000 1.278 103 L HN 0.320 nan 8.230 nan 0.000 0.431 104 G N 0.734 109.557 108.800 0.039 0.000 2.543 104 G HA2 0.330 4.305 3.960 0.026 0.000 0.290 104 G HA3 0.330 4.305 3.960 0.026 0.000 0.290 104 G C -1.863 173.052 174.900 0.025 0.000 1.310 104 G CA -0.887 44.225 45.100 0.020 0.000 1.025 104 G HN 0.519 nan 8.290 nan 0.000 0.502 105 P HA 0.009 nan 4.420 nan 0.000 0.251 105 P C 0.063 177.378 177.300 0.025 0.000 1.251 105 P CA 0.929 64.037 63.100 0.013 0.000 0.763 105 P CB 0.219 31.915 31.700 -0.007 0.000 1.067 106 D N -2.546 117.868 120.400 0.023 0.000 2.500 106 D HA 0.086 4.741 4.640 0.026 0.000 0.218 106 D C 1.267 177.576 176.300 0.015 0.000 1.140 106 D CA 0.495 54.504 54.000 0.015 0.000 0.830 106 D CB 0.019 40.822 40.800 0.005 0.000 1.055 106 D HN 0.176 nan 8.370 nan 0.000 0.512 107 G N 1.187 110.004 108.800 0.027 0.000 2.179 107 G HA2 -0.241 3.735 3.960 0.026 0.000 0.220 107 G HA3 -0.241 3.735 3.960 0.026 0.000 0.220 107 G C 0.208 175.112 174.900 0.007 0.000 0.990 107 G CA -0.275 44.835 45.100 0.018 0.000 0.646 107 G HN 0.347 nan 8.290 nan 0.000 0.517 108 R N -0.407 120.098 120.500 0.008 0.000 2.500 108 R HA 0.587 4.942 4.340 0.026 0.000 0.277 108 R C 0.285 176.590 176.300 0.008 0.000 1.026 108 R CA -0.899 55.201 56.100 0.001 0.000 1.058 108 R CB 1.212 31.510 30.300 -0.004 0.000 1.078 108 R HN 0.238 nan 8.270 nan 0.000 0.509 109 L N 3.182 124.406 121.223 0.001 0.000 2.534 109 L HA -0.044 4.311 4.340 0.026 0.000 0.271 109 L C 0.519 177.392 176.870 0.003 0.000 1.178 109 L CA 0.506 55.349 54.840 0.006 0.000 0.907 109 L CB 0.393 42.448 42.059 -0.007 0.000 1.164 109 L HN 0.641 nan 8.230 nan 0.000 0.482 110 L N 5.280 126.512 121.223 0.015 0.000 2.145 110 L HA 0.292 4.648 4.340 0.026 0.000 0.201 110 L C 0.875 177.738 176.870 -0.011 0.000 1.075 110 L CA 1.210 56.056 54.840 0.009 0.000 0.773 110 L CB -0.215 41.861 42.059 0.027 0.000 0.936 110 L HN 0.945 nan 8.230 nan 0.000 0.451 111 R N -2.435 118.055 120.500 -0.017 0.000 2.753 111 R HA 0.559 4.914 4.340 0.026 0.000 0.272 111 R C -0.873 175.350 176.300 -0.129 0.000 1.034 111 R CA -0.376 55.667 56.100 -0.094 0.000 0.869 111 R CB 0.136 30.349 30.300 -0.146 0.000 1.264 111 R HN -0.032 nan 8.270 nan 0.000 0.481 112 G N 0.457 109.135 108.800 -0.204 0.000 2.489 112 G HA2 0.671 4.647 3.960 0.026 0.000 0.327 112 G HA3 0.671 4.647 3.960 0.026 0.000 0.327 112 G C -1.216 173.484 174.900 -0.333 0.000 1.189 112 G CA -0.568 44.455 45.100 -0.128 0.000 0.962 112 G HN 0.554 nan 8.290 nan 0.000 0.486 113 H N -0.263 118.876 119.070 0.114 0.000 2.894 113 H HA 0.461 5.033 4.556 0.026 0.000 0.367 113 H C -1.697 173.741 175.328 0.182 0.000 1.144 113 H CA -0.533 55.587 56.048 0.120 0.000 1.180 113 H CB 3.004 32.826 29.762 0.101 0.000 1.758 113 H HN 0.582 nan 8.280 nan 0.000 0.541 114 D N 2.101 122.684 120.400 0.304 0.000 2.333 114 D HA 0.156 4.812 4.640 0.026 0.000 0.225 114 D C -1.220 175.295 176.300 0.358 0.000 1.345 114 D CA -0.259 53.936 54.000 0.325 0.000 0.971 114 D CB 0.996 41.960 40.800 0.274 0.000 1.451 114 D HN 0.432 nan 8.370 nan 0.000 0.561 115 Q N 1.239 121.237 119.800 0.330 0.000 2.375 115 Q HA 0.787 5.143 4.340 0.026 0.000 0.271 115 Q C -1.028 175.179 176.000 0.344 0.000 1.074 115 Q CA -1.007 54.994 55.803 0.329 0.000 0.808 115 Q CB 2.472 31.361 28.738 0.252 0.000 1.327 115 Q HN 0.271 nan 8.270 nan 0.000 0.441 116 S N 0.500 116.431 115.700 0.386 0.000 2.542 116 S HA 0.895 5.381 4.470 0.026 0.000 0.293 116 S C -1.346 173.481 174.600 0.378 0.000 1.089 116 S CA -0.717 57.725 58.200 0.402 0.000 0.961 116 S CB 1.820 65.318 63.200 0.497 0.000 1.062 116 S HN 0.669 nan 8.310 nan 0.000 0.483 117 A N 1.599 124.620 122.820 0.334 0.000 2.454 117 A HA 0.797 5.133 4.320 0.026 0.000 0.302 117 A C -2.090 175.676 177.584 0.303 0.000 1.079 117 A CA -0.536 51.687 52.037 0.310 0.000 0.731 117 A CB 1.227 20.362 19.000 0.224 0.000 1.299 117 A HN 0.754 nan 8.150 nan 0.000 0.413 118 Y N 1.148 121.519 120.300 0.118 0.000 2.338 118 Y HA 0.430 4.996 4.550 0.026 0.000 0.333 118 Y C -0.264 175.658 175.900 0.035 0.000 0.968 118 Y CA -0.950 57.164 58.100 0.023 0.000 1.123 118 Y CB 1.131 39.546 38.460 -0.075 0.000 1.165 118 Y HN 0.882 nan 8.280 nan 0.000 0.452 119 D N 4.516 124.701 120.400 -0.359 0.000 2.751 119 D HA -0.195 4.461 4.640 0.026 0.000 0.233 119 D C 1.203 177.441 176.300 -0.104 0.000 1.149 119 D CA 1.943 55.764 54.000 -0.299 0.000 0.682 119 D CB -1.146 39.391 40.800 -0.439 0.000 1.068 119 D HN 1.261 nan 8.370 nan 0.000 0.429 120 G N -0.806 107.983 108.800 -0.018 0.000 2.179 120 G HA2 -0.360 3.616 3.960 0.026 0.000 0.260 120 G HA3 -0.360 3.616 3.960 0.026 0.000 0.260 120 G C 0.260 175.194 174.900 0.057 0.000 0.977 120 G CA 0.715 45.830 45.100 0.023 0.000 0.641 120 G HN 0.480 nan 8.290 nan 0.000 0.533 121 K N 1.105 121.556 120.400 0.085 0.000 2.221 121 K HA 0.346 4.682 4.320 0.026 0.000 0.258 121 K C -0.472 176.245 176.600 0.194 0.000 0.944 121 K CA -0.924 55.434 56.287 0.119 0.000 0.823 121 K CB 1.304 33.867 32.500 0.105 0.000 1.113 121 K HN 0.156 nan 8.250 nan 0.000 0.431 122 D N 1.890 122.396 120.400 0.177 0.000 2.533 122 D HA -0.127 4.528 4.640 0.026 0.000 0.236 122 D C 0.012 176.479 176.300 0.278 0.000 1.137 122 D CA 1.081 55.209 54.000 0.213 0.000 0.867 122 D CB 0.588 41.484 40.800 0.159 0.000 1.170 122 D HN 0.554 nan 8.370 nan 0.000 0.474 123 Y N 3.040 123.441 120.300 0.169 0.000 2.569 123 Y HA 0.350 4.916 4.550 0.026 0.000 0.278 123 Y C 0.185 176.145 175.900 0.100 0.000 1.130 123 Y CA 0.105 58.298 58.100 0.156 0.000 1.280 123 Y CB 0.808 39.381 38.460 0.188 0.000 1.379 123 Y HN 0.407 nan 8.280 nan 0.000 0.508 124 I N 0.692 121.378 120.570 0.192 0.000 2.775 124 I HA 0.647 4.832 4.170 0.026 0.000 0.295 124 I C -1.909 174.405 176.117 0.330 0.000 1.287 124 I CA -0.964 60.397 61.300 0.101 0.000 1.029 124 I CB 2.038 39.965 38.000 -0.122 0.000 1.282 124 I HN 0.132 nan 8.210 nan 0.000 0.426 125 A N 6.135 129.187 122.820 0.388 0.000 2.486 125 A HA 0.658 4.994 4.320 0.026 0.000 0.300 125 A C -1.757 176.125 177.584 0.496 0.000 1.048 125 A CA -0.528 51.772 52.037 0.438 0.000 0.696 125 A CB 1.695 20.860 19.000 0.275 0.000 1.278 125 A HN 0.647 nan 8.150 nan 0.000 0.405 126 L N 2.276 123.719 121.223 0.367 0.000 2.360 126 L HA 0.276 4.632 4.340 0.026 0.000 0.276 126 L C 0.138 176.953 176.870 -0.091 0.000 1.121 126 L CA -0.039 54.707 54.840 -0.157 0.000 0.845 126 L CB -0.020 41.852 42.059 -0.312 0.000 1.143 126 L HN 0.706 nan 8.230 nan 0.000 0.452 127 N N 3.194 121.798 118.700 -0.161 0.000 2.326 127 N HA -0.051 4.705 4.740 0.026 0.000 0.239 127 N C 0.734 176.176 175.510 -0.114 0.000 1.301 127 N CA 0.005 53.003 53.050 -0.088 0.000 0.909 127 N CB 0.406 38.844 38.487 -0.082 0.000 1.156 127 N HN 0.731 nan 8.380 nan 0.000 0.462 128 E N 0.158 120.309 120.200 -0.081 0.000 2.265 128 E HA -0.211 4.154 4.350 0.026 0.000 0.196 128 E C 0.205 176.743 176.600 -0.104 0.000 0.996 128 E CA 1.124 57.464 56.400 -0.100 0.000 0.832 128 E CB 0.063 29.719 29.700 -0.074 0.000 0.756 128 E HN 0.561 nan 8.360 nan 0.000 0.491 129 D N -0.057 120.282 120.400 -0.101 0.000 2.371 129 D HA -0.155 4.501 4.640 0.026 0.000 0.221 129 D C 0.974 177.201 176.300 -0.121 0.000 0.986 129 D CA 0.359 54.301 54.000 -0.096 0.000 0.899 129 D CB -0.333 40.417 40.800 -0.083 0.000 0.902 129 D HN 0.330 nan 8.370 nan 0.000 0.530 130 L N -0.746 120.378 121.223 -0.165 0.000 4.001 130 L HA -0.251 4.105 4.340 0.026 0.000 0.413 130 L C 0.314 177.049 176.870 -0.225 0.000 1.185 130 L CA 0.622 55.343 54.840 -0.198 0.000 0.963 130 L CB -2.410 39.575 42.059 -0.124 0.000 1.976 130 L HN 0.135 nan 8.230 nan 0.000 0.939 131 S N -2.496 113.052 115.700 -0.252 0.000 2.648 131 S HA 0.165 4.651 4.470 0.026 0.000 0.270 131 S C 0.404 174.847 174.600 -0.261 0.000 1.080 131 S CA 0.327 58.401 58.200 -0.211 0.000 1.159 131 S CB 1.158 64.291 63.200 -0.111 0.000 1.091 131 S HN 0.607 nan 8.310 nan 0.000 0.605 132 S N 0.058 115.557 115.700 -0.336 0.000 2.632 132 S HA 0.826 5.311 4.470 0.026 0.000 0.289 132 S C -1.648 172.714 174.600 -0.397 0.000 1.115 132 S CA -0.880 57.163 58.200 -0.262 0.000 0.889 132 S CB 1.266 64.417 63.200 -0.081 0.000 1.116 132 S HN 0.357 nan 8.310 nan 0.000 0.486 133 W N 0.036 121.367 121.300 0.052 0.000 2.719 133 W HA 0.641 5.316 4.660 0.026 0.000 0.352 133 W C -0.508 176.023 176.519 0.021 0.000 1.085 133 W CA -0.638 56.743 57.345 0.060 0.000 1.187 133 W CB 1.978 31.485 29.460 0.078 0.000 1.417 133 W HN 0.577 nan 8.180 nan 0.000 0.557 134 T N 2.170 116.900 114.554 0.293 0.000 2.833 134 T HA 0.616 4.982 4.350 0.026 0.000 0.297 134 T C -0.467 174.290 174.700 0.095 0.000 1.015 134 T CA -0.467 61.721 62.100 0.146 0.000 0.963 134 T CB 0.634 69.569 68.868 0.110 0.000 0.955 134 T HN 0.497 nan 8.240 nan 0.000 0.449 135 A N 2.124 124.944 122.820 -0.000 0.000 2.301 135 A HA 0.780 5.116 4.320 0.026 0.000 0.312 135 A C 1.373 178.889 177.584 -0.113 0.000 1.182 135 A CA -0.487 51.466 52.037 -0.139 0.000 0.826 135 A CB 0.555 19.416 19.000 -0.231 0.000 1.134 135 A HN 0.937 nan 8.150 nan 0.000 0.501 136 A N 2.020 124.756 122.820 -0.140 0.000 1.968 136 A HA 0.266 4.602 4.320 0.026 0.000 0.217 136 A C 0.680 178.239 177.584 -0.041 0.000 1.169 136 A CA 1.893 53.901 52.037 -0.048 0.000 0.638 136 A CB -0.425 18.586 19.000 0.018 0.000 0.812 136 A HN 0.967 nan 8.150 nan 0.000 0.446 137 D N -5.019 115.319 120.400 -0.105 0.000 2.825 137 D HA 0.257 4.912 4.640 0.026 0.000 0.327 137 D C 0.625 176.834 176.300 -0.153 0.000 1.277 137 D CA 0.249 54.210 54.000 -0.066 0.000 0.950 137 D CB -0.200 40.628 40.800 0.047 0.000 1.438 137 D HN -0.035 nan 8.370 nan 0.000 0.526 138 T N -3.168 111.308 114.554 -0.130 0.000 2.962 138 T HA 0.034 4.400 4.350 0.026 0.000 0.270 138 T C 1.775 176.290 174.700 -0.309 0.000 1.088 138 T CA 1.203 63.190 62.100 -0.188 0.000 1.127 138 T CB -0.559 68.226 68.868 -0.138 0.000 0.883 138 T HN 0.553 nan 8.240 nan 0.000 0.493 139 A N 1.867 124.475 122.820 -0.353 0.000 1.872 139 A HA 0.487 4.822 4.320 0.026 0.000 0.214 139 A C 2.805 180.061 177.584 -0.547 0.000 1.187 139 A CA 1.379 53.098 52.037 -0.531 0.000 0.614 139 A CB -1.345 17.186 19.000 -0.781 0.000 0.826 139 A HN 0.689 nan 8.150 nan 0.000 0.442 140 A N -0.711 121.750 122.820 -0.598 0.000 2.019 140 A HA -0.185 4.151 4.320 0.026 0.000 0.219 140 A C 2.040 179.245 177.584 -0.631 0.000 1.164 140 A CA 1.571 53.027 52.037 -0.969 0.000 0.644 140 A CB -0.522 17.781 19.000 -1.161 0.000 0.805 140 A HN 0.665 nan 8.150 nan 0.000 0.449 141 Q N -0.614 118.909 119.800 -0.462 0.000 2.170 141 Q HA -0.121 4.235 4.340 0.026 0.000 0.203 141 Q C 1.815 177.575 176.000 -0.400 0.000 0.976 141 Q CA 1.098 56.687 55.803 -0.356 0.000 0.858 141 Q CB -0.206 28.378 28.738 -0.257 0.000 0.907 141 Q HN 0.628 nan 8.270 nan 0.000 0.433 142 I N 0.213 120.471 120.570 -0.520 0.000 2.202 142 I HA -0.203 3.983 4.170 0.026 0.000 0.242 142 I C 2.107 177.910 176.117 -0.523 0.000 1.091 142 I CA 1.447 62.412 61.300 -0.558 0.000 1.368 142 I CB -1.482 35.961 38.000 -0.929 0.000 1.058 142 I HN 0.171 nan 8.210 nan 0.000 0.410 143 T N 0.538 114.730 114.554 -0.604 0.000 2.746 143 T HA -0.249 4.117 4.350 0.026 0.000 0.267 143 T C 1.881 176.039 174.700 -0.902 0.000 1.039 143 T CA 1.495 63.160 62.100 -0.724 0.000 1.142 143 T CB -0.232 68.187 68.868 -0.749 0.000 0.866 143 T HN 0.379 nan 8.240 nan 0.000 0.444 144 Q N 0.620 119.996 119.800 -0.707 0.000 2.061 144 Q HA -0.170 4.186 4.340 0.026 0.000 0.204 144 Q C 2.531 178.347 176.000 -0.307 0.000 0.984 144 Q CA 1.223 56.691 55.803 -0.558 0.000 0.846 144 Q CB 0.018 28.555 28.738 -0.335 0.000 0.902 144 Q HN 0.341 nan 8.270 nan 0.000 0.421 145 R N 0.555 120.906 120.500 -0.248 0.000 2.083 145 R HA -0.143 4.213 4.340 0.026 0.000 0.237 145 R C 2.232 178.482 176.300 -0.084 0.000 1.137 145 R CA 1.466 57.486 56.100 -0.134 0.000 0.951 145 R CB -0.449 29.764 30.300 -0.145 0.000 0.851 145 R HN 0.318 nan 8.270 nan 0.000 0.434 146 K N -0.455 119.868 120.400 -0.130 0.000 2.026 146 K HA -0.158 4.178 4.320 0.026 0.000 0.208 146 K C 2.081 178.779 176.600 0.163 0.000 1.048 146 K CA 1.387 57.670 56.287 -0.007 0.000 0.929 146 K CB -0.133 32.354 32.500 -0.022 0.000 0.713 146 K HN 0.193 nan 8.250 nan 0.000 0.439 147 W N 1.763 122.955 121.300 -0.181 0.000 2.388 147 W HA -0.075 4.601 4.660 0.027 0.000 0.294 147 W C 1.803 178.314 176.519 -0.013 0.000 1.212 147 W CA 0.618 57.861 57.345 -0.170 0.000 1.271 147 W CB -0.714 28.463 29.460 -0.471 0.000 1.126 147 W HN 0.228 nan 8.180 nan 0.000 0.535 148 E N -0.011 120.324 120.200 0.226 0.000 2.047 148 E HA -0.119 4.246 4.350 0.026 0.000 0.191 148 E C 2.342 179.027 176.600 0.142 0.000 0.987 148 E CA 1.402 57.938 56.400 0.227 0.000 0.799 148 E CB -0.537 29.268 29.700 0.175 0.000 0.752 148 E HN 0.108 nan 8.360 nan 0.000 0.449 149 A N 1.262 124.140 122.820 0.097 0.000 2.019 149 A HA -0.063 4.272 4.320 0.026 0.000 0.219 149 A C 2.202 179.825 177.584 0.065 0.000 1.164 149 A CA 1.588 53.664 52.037 0.064 0.000 0.644 149 A CB -0.318 18.706 19.000 0.040 0.000 0.805 149 A HN 0.262 nan 8.150 nan 0.000 0.449 150 A N -1.658 121.214 122.820 0.087 0.000 2.308 150 A HA 0.384 4.720 4.320 0.026 0.000 0.217 150 A C 0.984 178.599 177.584 0.052 0.000 1.216 150 A CA 0.199 52.270 52.037 0.057 0.000 0.864 150 A CB -0.223 18.806 19.000 0.049 0.000 0.902 150 A HN 0.445 nan 8.150 nan 0.000 0.499 151 R N -1.316 119.240 120.500 0.093 0.000 3.416 151 R HA -0.163 4.192 4.340 0.026 0.000 0.263 151 R C 0.673 177.028 176.300 0.091 0.000 1.053 151 R CA 0.471 56.629 56.100 0.097 0.000 0.705 151 R CB -2.450 27.882 30.300 0.052 0.000 1.124 151 R HN 0.341 nan 8.270 nan 0.000 0.444 152 V N -0.391 119.602 119.914 0.131 0.000 2.358 152 V HA -0.295 3.841 4.120 0.026 0.000 0.246 152 V C 2.668 178.873 176.094 0.186 0.000 1.047 152 V CA 2.305 64.644 62.300 0.065 0.000 1.035 152 V CB -0.486 31.259 31.823 -0.131 0.000 0.658 152 V HN 0.687 nan 8.190 nan 0.000 0.452 153 A N 0.156 123.185 122.820 0.348 0.000 1.908 153 A HA -0.266 4.070 4.320 0.026 0.000 0.218 153 A C 2.106 179.683 177.584 -0.011 0.000 1.181 153 A CA 2.143 54.214 52.037 0.057 0.000 0.627 153 A CB -0.507 18.429 19.000 -0.106 0.000 0.818 153 A HN 0.556 nan 8.150 nan 0.000 0.445 154 E N 0.044 120.260 120.200 0.027 0.000 2.110 154 E HA -0.169 4.196 4.350 0.026 0.000 0.193 154 E C 2.190 178.794 176.600 0.006 0.000 0.988 154 E CA 1.477 57.881 56.400 0.007 0.000 0.804 154 E CB -0.327 29.383 29.700 0.017 0.000 0.745 154 E HN 0.774 nan 8.360 nan 0.000 0.458 155 Q N -0.129 119.673 119.800 0.004 0.000 2.079 155 Q HA -0.059 4.296 4.340 0.026 0.000 0.200 155 Q C 2.248 178.252 176.000 0.007 0.000 0.974 155 Q CA 0.870 56.666 55.803 -0.010 0.000 0.840 155 Q CB -0.103 28.602 28.738 -0.055 0.000 0.898 155 Q HN 0.289 nan 8.270 nan 0.000 0.430 156 L N 0.256 121.475 121.223 -0.007 0.000 2.056 156 L HA -0.178 4.177 4.340 0.026 0.000 0.207 156 L C 2.713 179.626 176.870 0.072 0.000 1.078 156 L CA 1.068 55.922 54.840 0.022 0.000 0.749 156 L CB -0.309 41.739 42.059 -0.018 0.000 0.901 156 L HN 0.188 nan 8.230 nan 0.000 0.433 157 R N 0.179 120.685 120.500 0.010 0.000 2.083 157 R HA -0.212 4.144 4.340 0.026 0.000 0.237 157 R C 2.272 178.588 176.300 0.026 0.000 1.137 157 R CA 1.581 57.681 56.100 -0.000 0.000 0.951 157 R CB -0.279 30.002 30.300 -0.032 0.000 0.851 157 R HN 0.349 nan 8.270 nan 0.000 0.434 158 A N 0.211 123.054 122.820 0.039 0.000 1.883 158 A HA -0.241 4.095 4.320 0.026 0.000 0.217 158 A C 2.047 179.675 177.584 0.075 0.000 1.186 158 A CA 1.526 53.590 52.037 0.045 0.000 0.624 158 A CB -0.967 18.060 19.000 0.045 0.000 0.822 158 A HN 0.655 nan 8.150 nan 0.000 0.444 159 Y N 0.483 120.782 120.300 -0.003 0.000 2.114 159 Y HA -0.154 4.411 4.550 0.025 0.000 0.284 159 Y C 1.978 177.915 175.900 0.061 0.000 1.143 159 Y CA 1.926 60.039 58.100 0.022 0.000 1.135 159 Y CB -0.455 37.995 38.460 -0.016 0.000 0.980 159 Y HN 0.196 nan 8.280 nan 0.000 0.499 160 L N 0.180 121.397 121.223 -0.010 0.000 2.079 160 L HA -0.226 4.130 4.340 0.026 0.000 0.210 160 L C 2.178 178.992 176.870 -0.093 0.000 1.081 160 L CA 1.983 56.781 54.840 -0.070 0.000 0.752 160 L CB -0.510 41.594 42.059 0.074 0.000 0.896 160 L HN 0.335 nan 8.230 nan 0.000 0.433 161 E N -0.761 119.405 120.200 -0.056 0.000 2.385 161 E HA 0.008 4.374 4.350 0.026 0.000 0.194 161 E C 1.652 178.220 176.600 -0.054 0.000 1.013 161 E CA 0.495 56.868 56.400 -0.045 0.000 0.866 161 E CB 0.199 29.882 29.700 -0.028 0.000 0.832 161 E HN 0.542 nan 8.360 nan 0.000 0.500 162 G N 0.975 109.732 108.800 -0.071 0.000 2.601 162 G HA2 0.050 4.025 3.960 0.026 0.000 0.214 162 G HA3 0.050 4.025 3.960 0.026 0.000 0.214 162 G C 1.219 176.083 174.900 -0.060 0.000 2.067 162 G CA -0.374 44.697 45.100 -0.048 0.000 0.774 162 G HN -0.023 nan 8.290 nan 0.000 0.729 163 L N 0.191 121.396 121.223 -0.029 0.000 2.021 163 L HA -0.240 4.116 4.340 0.026 0.000 0.215 163 L C 3.015 179.896 176.870 0.018 0.000 1.074 163 L CA 1.495 56.392 54.840 0.096 0.000 0.760 163 L CB -0.519 41.654 42.059 0.191 0.000 0.889 163 L HN 0.481 nan 8.230 nan 0.000 0.433 164 c N -0.620 117.724 118.600 -0.428 0.000 2.393 164 c HA -0.170 4.416 4.570 0.026 0.000 0.276 164 c C 2.793 176.870 174.090 -0.021 0.000 1.215 164 c CA 1.208 57.350 56.329 -0.310 0.000 1.743 164 c CB -0.512 41.699 42.510 -0.498 0.000 2.044 164 c HN 0.383 nan 8.230 nan 0.000 0.464 165 V N 0.676 120.556 119.914 -0.057 0.000 2.358 165 V HA -0.185 3.951 4.120 0.026 0.000 0.246 165 V C 2.375 178.441 176.094 -0.046 0.000 1.047 165 V CA 2.332 64.618 62.300 -0.024 0.000 1.035 165 V CB -0.844 30.958 31.823 -0.035 0.000 0.658 165 V HN 0.605 nan 8.190 nan 0.000 0.452 166 E N -0.986 119.176 120.200 -0.063 0.000 2.058 166 E HA -0.270 4.096 4.350 0.026 0.000 0.194 166 E C 2.045 178.480 176.600 -0.275 0.000 0.997 166 E CA 1.974 58.277 56.400 -0.162 0.000 0.801 166 E CB -0.240 29.360 29.700 -0.168 0.000 0.746 166 E HN 0.717 nan 8.360 nan 0.000 0.450 167 W N 0.589 121.761 121.300 -0.213 0.000 2.436 167 W HA -0.045 4.628 4.660 0.022 0.000 0.284 167 W C 2.149 178.287 176.519 -0.636 0.000 1.225 167 W CA 0.112 57.192 57.345 -0.442 0.000 1.271 167 W CB -0.339 28.937 29.460 -0.307 0.000 1.114 167 W HN 0.120 nan 8.180 nan 0.000 0.559 168 L N 1.198 122.391 121.223 -0.051 0.000 2.046 168 L HA -0.125 4.230 4.340 0.026 0.000 0.208 168 L C 2.245 179.052 176.870 -0.104 0.000 1.077 168 L CA 1.917 56.770 54.840 0.022 0.000 0.747 168 L CB -0.792 41.333 42.059 0.109 0.000 0.896 168 L HN -0.074 nan 8.230 nan 0.000 0.432 169 R N -0.673 119.743 120.500 -0.140 0.000 2.096 169 R HA -0.164 4.192 4.340 0.026 0.000 0.235 169 R C 2.425 178.594 176.300 -0.219 0.000 1.127 169 R CA 1.476 57.478 56.100 -0.164 0.000 0.968 169 R CB -0.466 29.748 30.300 -0.142 0.000 0.861 169 R HN 0.437 nan 8.270 nan 0.000 0.440 170 R N 0.300 120.614 120.500 -0.311 0.000 2.066 170 R HA -0.167 4.189 4.340 0.026 0.000 0.232 170 R C 1.764 177.947 176.300 -0.194 0.000 1.131 170 R CA 1.530 57.436 56.100 -0.323 0.000 0.955 170 R CB -0.237 29.745 30.300 -0.530 0.000 0.851 170 R HN 0.153 nan 8.270 nan 0.000 0.432 171 Y N 1.061 121.270 120.300 -0.152 0.000 2.181 171 Y HA -0.161 4.404 4.550 0.024 0.000 0.288 171 Y C 2.183 177.736 175.900 -0.578 0.000 1.146 171 Y CA 0.906 58.806 58.100 -0.333 0.000 1.164 171 Y CB -0.686 37.546 38.460 -0.380 0.000 0.982 171 Y HN 0.055 nan 8.280 nan 0.000 0.515 172 L N -0.366 120.683 121.223 -0.290 0.000 2.131 172 L HA -0.215 4.141 4.340 0.026 0.000 0.210 172 L C 2.466 179.151 176.870 -0.309 0.000 1.092 172 L CA 1.745 56.358 54.840 -0.378 0.000 0.759 172 L CB -0.376 41.462 42.059 -0.367 0.000 0.903 172 L HN 0.158 nan 8.230 nan 0.000 0.435 173 E N 0.519 120.585 120.200 -0.224 0.000 2.051 173 E HA -0.162 4.204 4.350 0.026 0.000 0.189 173 E C 1.911 178.427 176.600 -0.140 0.000 0.979 173 E CA 1.227 57.530 56.400 -0.161 0.000 0.803 173 E CB -0.052 29.570 29.700 -0.130 0.000 0.761 173 E HN 0.270 nan 8.360 nan 0.000 0.451 174 N N -0.167 118.461 118.700 -0.119 0.000 2.223 174 N HA -0.066 4.690 4.740 0.026 0.000 0.185 174 N C 1.175 176.642 175.510 -0.072 0.000 1.016 174 N CA 1.458 54.490 53.050 -0.030 0.000 0.863 174 N CB -0.309 38.241 38.487 0.106 0.000 0.983 174 N HN 0.283 nan 8.380 nan 0.000 0.429 175 G N 0.562 109.145 108.800 -0.363 0.000 3.690 175 G HA2 0.028 4.004 3.960 0.026 0.000 0.283 175 G HA3 0.028 4.004 3.960 0.026 0.000 0.283 175 G C 1.148 175.827 174.900 -0.369 0.000 1.057 175 G CA -0.260 44.517 45.100 -0.538 0.000 0.821 175 G HN 0.342 nan 8.290 nan 0.000 0.526 176 K N 0.657 120.917 120.400 -0.233 0.000 2.160 176 K HA -0.149 4.187 4.320 0.026 0.000 0.206 176 K C 1.452 178.000 176.600 -0.086 0.000 1.047 176 K CA 1.502 57.695 56.287 -0.157 0.000 0.930 176 K CB -0.177 32.258 32.500 -0.110 0.000 0.720 176 K HN 0.338 nan 8.250 nan 0.000 0.450 177 E N 0.546 120.713 120.200 -0.056 0.000 2.333 177 E HA -0.119 4.247 4.350 0.026 0.000 0.198 177 E C 1.564 178.156 176.600 -0.013 0.000 1.007 177 E CA 1.639 58.029 56.400 -0.016 0.000 0.845 177 E CB 0.046 29.749 29.700 0.005 0.000 0.766 177 E HN 0.756 nan 8.360 nan 0.000 0.507 178 T N -2.119 112.410 114.554 -0.041 0.000 3.138 178 T HA 0.114 4.480 4.350 0.026 0.000 0.245 178 T C 1.980 176.634 174.700 -0.077 0.000 0.982 178 T CA -0.359 61.707 62.100 -0.057 0.000 1.134 178 T CB -0.457 68.399 68.868 -0.019 0.000 1.032 178 T HN -0.021 nan 8.240 nan 0.000 0.442 179 L N 0.922 122.080 121.223 -0.109 0.000 2.131 179 L HA 0.037 4.393 4.340 0.026 0.000 0.210 179 L C 2.243 179.175 176.870 0.104 0.000 1.092 179 L CA 1.331 56.152 54.840 -0.031 0.000 0.759 179 L CB -0.585 41.318 42.059 -0.260 0.000 0.903 179 L HN 0.367 nan 8.230 nan 0.000 0.435 180 Q N -0.211 119.608 119.800 0.031 0.000 2.201 180 Q HA 0.168 4.524 4.340 0.026 0.000 0.236 180 Q C 0.061 176.138 176.000 0.127 0.000 0.857 180 Q CA -0.102 55.768 55.803 0.111 0.000 1.025 180 Q CB 0.660 29.405 28.738 0.011 0.000 1.124 180 Q HN 0.233 nan 8.270 nan 0.000 0.473 181 R N 0.863 121.450 120.500 0.145 0.000 2.409 181 R HA 0.573 4.929 4.340 0.026 0.000 0.313 181 R C -1.384 175.066 176.300 0.250 0.000 0.953 181 R CA -0.244 55.943 56.100 0.145 0.000 0.849 181 R CB 1.196 31.547 30.300 0.087 0.000 1.171 181 R HN 0.075 nan 8.270 nan 0.000 0.458 182 A N 4.186 127.154 122.820 0.246 0.000 2.274 182 A HA 0.304 4.639 4.320 0.026 0.000 0.309 182 A C -0.947 176.831 177.584 0.324 0.000 1.226 182 A CA -0.664 51.572 52.037 0.331 0.000 0.853 182 A CB 0.663 19.795 19.000 0.220 0.000 1.146 182 A HN 0.719 nan 8.150 nan 0.000 0.518 183 D N 4.962 125.608 120.400 0.410 0.000 2.329 183 D HA 0.358 5.014 4.640 0.026 0.000 0.232 183 D C -2.391 174.078 176.300 0.282 0.000 1.088 183 D CA -1.068 53.111 54.000 0.299 0.000 0.835 183 D CB 1.563 42.521 40.800 0.263 0.000 1.078 183 D HN 0.340 nan 8.370 nan 0.000 0.495 184 P HA 0.148 nan 4.420 nan 0.000 0.272 184 P C -2.611 174.718 177.300 0.047 0.000 1.223 184 P CA -1.195 61.971 63.100 0.111 0.000 0.784 184 P CB 0.262 32.038 31.700 0.127 0.000 0.923 185 P HA 0.221 nan 4.420 nan 0.000 0.279 185 P C -0.565 176.802 177.300 0.111 0.000 1.239 185 P CA -0.186 62.964 63.100 0.083 0.000 0.789 185 P CB 0.845 32.467 31.700 -0.129 0.000 0.933 186 K N 1.595 122.100 120.400 0.175 0.000 2.258 186 K HA 0.387 4.723 4.320 0.026 0.000 0.284 186 K C 0.588 177.318 176.600 0.217 0.000 1.051 186 K CA -0.251 56.130 56.287 0.157 0.000 0.923 186 K CB 0.638 33.224 32.500 0.142 0.000 1.046 186 K HN 0.513 nan 8.250 nan 0.000 0.474 187 T N 0.153 114.822 114.554 0.192 0.000 2.908 187 T HA 0.527 4.893 4.350 0.026 0.000 0.290 187 T C -0.609 174.279 174.700 0.314 0.000 1.034 187 T CA -0.892 61.346 62.100 0.229 0.000 1.010 187 T CB 1.546 70.476 68.868 0.104 0.000 1.068 187 T HN 0.820 nan 8.240 nan 0.000 0.481 188 H N -1.232 117.951 119.070 0.188 0.000 2.987 188 H HA 0.580 5.151 4.556 0.026 0.000 0.316 188 H C -2.262 173.250 175.328 0.306 0.000 1.380 188 H CA -0.900 55.264 56.048 0.194 0.000 1.160 188 H CB 0.899 30.746 29.762 0.141 0.000 1.865 188 H HN 0.597 nan 8.280 nan 0.000 0.521 189 V N 2.067 122.174 119.914 0.321 0.000 2.495 189 V HA 0.446 4.582 4.120 0.026 0.000 0.298 189 V C 0.374 176.745 176.094 0.463 0.000 1.031 189 V CA -0.176 62.346 62.300 0.371 0.000 0.871 189 V CB 1.569 33.667 31.823 0.460 0.000 0.988 189 V HN 1.032 nan 8.190 nan 0.000 0.432 190 T N 0.547 115.348 114.554 0.412 0.000 2.940 190 T HA 0.573 4.939 4.350 0.026 0.000 0.288 190 T C -0.727 174.051 174.700 0.131 0.000 1.033 190 T CA -0.637 61.672 62.100 0.349 0.000 1.033 190 T CB 1.899 71.061 68.868 0.490 0.000 1.079 190 T HN 0.723 nan 8.240 nan 0.000 0.496 191 H N 0.917 119.824 119.070 -0.272 0.000 2.609 191 H HA 0.381 4.953 4.556 0.026 0.000 0.344 191 H C -1.521 173.453 175.328 -0.589 0.000 1.040 191 H CA -0.509 55.194 56.048 -0.576 0.000 1.216 191 H CB 1.086 30.083 29.762 -1.275 0.000 1.529 191 H HN 0.859 nan 8.280 nan 0.000 0.519 192 H N 5.193 123.955 119.070 -0.513 0.000 2.991 192 H HA 0.281 4.853 4.556 0.026 0.000 0.304 192 H C -2.487 172.609 175.328 -0.386 0.000 1.040 192 H CA -1.681 54.188 56.048 -0.298 0.000 1.410 192 H CB 1.380 31.012 29.762 -0.216 0.000 1.529 192 H HN 0.476 nan 8.280 nan 0.000 0.509 193 P HA -0.091 nan 4.420 nan 0.000 0.265 193 P C 0.854 178.078 177.300 -0.126 0.000 1.193 193 P CA 0.126 63.131 63.100 -0.157 0.000 0.765 193 P CB 1.057 32.742 31.700 -0.027 0.000 0.823 194 V N 0.287 120.104 119.914 -0.162 0.000 3.635 194 V HA 0.302 4.438 4.120 0.026 0.000 0.266 194 V C 0.399 176.423 176.094 -0.117 0.000 1.316 194 V CA 1.024 63.241 62.300 -0.138 0.000 1.060 194 V CB -0.217 31.501 31.823 -0.176 0.000 0.820 194 V HN 0.662 nan 8.190 nan 0.000 0.447 195 S N -1.387 114.239 115.700 -0.122 0.000 2.671 195 S HA 0.313 4.799 4.470 0.026 0.000 0.270 195 S C -0.245 174.335 174.600 -0.034 0.000 1.166 195 S CA 0.159 58.314 58.200 -0.076 0.000 0.868 195 S CB 0.854 63.980 63.200 -0.122 0.000 1.190 195 S HN 0.045 nan 8.310 nan 0.000 0.494 196 D N 0.911 121.351 120.400 0.066 0.000 2.224 196 D HA -0.006 4.649 4.640 0.026 0.000 0.205 196 D C 1.279 177.660 176.300 0.136 0.000 0.965 196 D CA 1.770 55.831 54.000 0.102 0.000 0.852 196 D CB -0.308 40.564 40.800 0.119 0.000 0.947 196 D HN 0.771 nan 8.370 nan 0.000 0.494 197 H N -1.101 117.959 119.070 -0.016 0.000 2.672 197 H HA 0.440 5.012 4.556 0.026 0.000 0.277 197 H C -0.179 175.128 175.328 -0.036 0.000 1.074 197 H CA -0.171 55.868 56.048 -0.015 0.000 1.173 197 H CB 0.562 30.319 29.762 -0.009 0.000 1.558 197 H HN 0.015 nan 8.280 nan 0.000 0.539 198 E N 0.484 120.477 120.200 -0.345 0.000 2.356 198 E HA 0.733 5.098 4.350 0.026 0.000 0.275 198 E C -1.342 175.086 176.600 -0.285 0.000 0.904 198 E CA -1.076 55.127 56.400 -0.329 0.000 0.757 198 E CB 2.874 32.316 29.700 -0.429 0.000 1.232 198 E HN 0.349 nan 8.360 nan 0.000 0.442 199 A N 1.171 123.786 122.820 -0.341 0.000 2.556 199 A HA 0.687 5.023 4.320 0.026 0.000 0.294 199 A C -0.913 176.351 177.584 -0.532 0.000 1.091 199 A CA -0.637 51.115 52.037 -0.475 0.000 0.704 199 A CB 2.009 20.589 19.000 -0.699 0.000 1.300 199 A HN 0.395 nan 8.150 nan 0.000 0.406 200 T N 1.895 116.133 114.554 -0.526 0.000 2.767 200 T HA 0.544 4.910 4.350 0.026 0.000 0.284 200 T C -0.439 173.962 174.700 -0.498 0.000 0.973 200 T CA 0.010 61.835 62.100 -0.458 0.000 0.996 200 T CB 0.169 68.837 68.868 -0.334 0.000 0.927 200 T HN 0.404 nan 8.240 nan 0.000 0.456 201 L N 3.893 124.792 121.223 -0.539 0.000 2.287 201 L HA 0.578 4.934 4.340 0.026 0.000 0.287 201 L C 0.359 177.114 176.870 -0.191 0.000 1.022 201 L CA -0.721 53.864 54.840 -0.425 0.000 0.814 201 L CB 1.320 42.943 42.059 -0.727 0.000 1.217 201 L HN 0.403 nan 8.230 nan 0.000 0.420 202 R N 2.938 123.469 120.500 0.051 0.000 2.393 202 R HA 0.410 4.766 4.340 0.026 0.000 0.315 202 R C -1.256 175.162 176.300 0.196 0.000 0.952 202 R CA -0.439 55.677 56.100 0.026 0.000 0.842 202 R CB 1.609 31.690 30.300 -0.365 0.000 1.163 202 R HN 0.681 nan 8.270 nan 0.000 0.450 203 c N 6.582 125.341 118.600 0.266 0.000 2.285 203 c HA 0.521 5.107 4.570 0.026 0.000 0.335 203 c C -0.894 173.166 174.090 -0.051 0.000 1.267 203 c CA -0.599 55.774 56.329 0.073 0.000 1.762 203 c CB -0.625 41.740 42.510 -0.242 0.000 2.365 203 c HN 0.873 nan 8.230 nan 0.000 0.527 204 W N 4.134 125.374 121.300 -0.101 0.000 2.496 204 W HA 0.615 5.291 4.660 0.026 0.000 0.327 204 W C -0.042 176.504 176.519 0.046 0.000 1.086 204 W CA -0.430 56.896 57.345 -0.032 0.000 1.222 204 W CB 1.389 30.686 29.460 -0.272 0.000 1.304 204 W HN 0.876 nan 8.180 nan 0.000 0.547 205 A N 4.359 127.432 122.820 0.422 0.000 2.375 205 A HA 0.832 5.168 4.320 0.026 0.000 0.291 205 A C -1.443 176.504 177.584 0.606 0.000 1.160 205 A CA -0.555 51.689 52.037 0.345 0.000 0.747 205 A CB 0.459 19.499 19.000 0.068 0.000 1.170 205 A HN 0.673 nan 8.150 nan 0.000 0.458 206 L N 1.220 122.748 121.223 0.509 0.000 2.354 206 L HA 0.744 5.100 4.340 0.026 0.000 0.264 206 L C 1.214 178.270 176.870 0.310 0.000 1.008 206 L CA -0.333 54.749 54.840 0.404 0.000 0.819 206 L CB 2.070 44.307 42.059 0.296 0.000 1.339 206 L HN 1.223 nan 8.230 nan 0.000 0.420 207 G N 1.517 110.392 108.800 0.126 0.000 2.225 207 G HA2 -0.303 3.673 3.960 0.026 0.000 0.267 207 G HA3 -0.303 3.673 3.960 0.026 0.000 0.267 207 G C -0.266 174.710 174.900 0.126 0.000 1.024 207 G CA 0.677 45.819 45.100 0.069 0.000 0.784 207 G HN 0.528 nan 8.290 nan 0.000 0.507 208 F N -1.601 118.411 119.950 0.105 0.000 2.403 208 F HA 0.867 5.410 4.527 0.027 0.000 0.326 208 F C -0.203 175.791 175.800 0.324 0.000 1.081 208 F CA -2.767 55.262 58.000 0.049 0.000 1.041 208 F CB 1.167 39.966 39.000 -0.334 0.000 1.234 208 F HN 0.185 nan 8.300 nan 0.000 0.503 209 Y N 2.653 123.227 120.300 0.457 0.000 2.436 209 Y HA 0.465 5.031 4.550 0.027 0.000 0.327 209 Y C -2.949 173.272 175.900 0.535 0.000 1.138 209 Y CA -2.482 55.914 58.100 0.492 0.000 1.042 209 Y CB 2.195 40.853 38.460 0.331 0.000 1.302 209 Y HN 0.537 nan 8.280 nan 0.000 0.439 210 P HA 0.170 nan 4.420 nan 0.000 0.286 210 P C -0.062 177.187 177.300 -0.086 0.000 1.293 210 P CA 0.524 63.171 63.100 -0.756 0.000 0.770 210 P CB 0.913 32.254 31.700 -0.599 0.000 1.206 211 A N -0.903 121.645 122.820 -0.453 0.000 2.015 211 A HA -0.109 4.226 4.320 0.026 0.000 0.219 211 A C 1.158 178.722 177.584 -0.032 0.000 1.163 211 A CA 1.000 52.729 52.037 -0.515 0.000 0.646 211 A CB -1.102 17.148 19.000 -1.250 0.000 0.806 211 A HN 0.590 nan 8.150 nan 0.000 0.448 212 E N 0.067 120.211 120.200 -0.092 0.000 2.493 212 E HA 0.382 4.748 4.350 0.026 0.000 0.255 212 E C -0.502 176.096 176.600 -0.003 0.000 0.999 212 E CA 0.476 56.832 56.400 -0.074 0.000 0.934 212 E CB -0.061 29.558 29.700 -0.135 0.000 0.940 212 E HN 0.427 nan 8.360 nan 0.000 0.473 213 I N 2.762 123.309 120.570 -0.039 0.000 2.947 213 I HA 0.330 4.516 4.170 0.026 0.000 0.301 213 I C -1.427 174.628 176.117 -0.102 0.000 1.453 213 I CA -0.396 60.851 61.300 -0.088 0.000 0.984 213 I CB 2.256 40.056 38.000 -0.335 0.000 1.333 213 I HN 0.448 nan 8.210 nan 0.000 0.475 214 T N 6.200 120.691 114.554 -0.106 0.000 2.881 214 T HA 0.570 4.936 4.350 0.026 0.000 0.291 214 T C -0.934 173.710 174.700 -0.092 0.000 0.990 214 T CA -0.383 61.667 62.100 -0.083 0.000 0.976 214 T CB 1.145 69.977 68.868 -0.060 0.000 0.970 214 T HN 0.271 nan 8.240 nan 0.000 0.438 215 L N 4.067 125.237 121.223 -0.089 0.000 2.349 215 L HA 0.739 5.095 4.340 0.026 0.000 0.278 215 L C 0.157 176.982 176.870 -0.075 0.000 0.996 215 L CA -0.772 54.004 54.840 -0.106 0.000 0.825 215 L CB 1.881 43.874 42.059 -0.109 0.000 1.243 215 L HN 0.770 nan 8.230 nan 0.000 0.412 216 T N -2.044 112.457 114.554 -0.088 0.000 2.916 216 T HA 0.528 4.893 4.350 0.026 0.000 0.305 216 T C -1.365 173.333 174.700 -0.002 0.000 1.119 216 T CA -0.717 61.378 62.100 -0.008 0.000 1.008 216 T CB 1.412 70.282 68.868 0.003 0.000 1.129 216 T HN 0.389 nan 8.240 nan 0.000 0.480 217 W N 1.270 122.647 121.300 0.129 0.000 2.478 217 W HA 0.572 5.248 4.660 0.026 0.000 0.318 217 W C 0.145 176.760 176.519 0.161 0.000 1.062 217 W CA -0.583 56.876 57.345 0.190 0.000 1.210 217 W CB 1.887 31.460 29.460 0.187 0.000 1.325 217 W HN 0.623 nan 8.180 nan 0.000 0.496 218 Q N 2.810 122.909 119.800 0.498 0.000 2.377 218 Q HA 0.501 4.857 4.340 0.026 0.000 0.271 218 Q C -0.715 175.368 176.000 0.138 0.000 1.077 218 Q CA -1.288 54.659 55.803 0.240 0.000 0.820 218 Q CB 3.025 31.841 28.738 0.130 0.000 1.347 218 Q HN 0.368 nan 8.270 nan 0.000 0.444 219 R N 2.020 122.473 120.500 -0.079 0.000 2.337 219 R HA 0.131 4.487 4.340 0.026 0.000 0.319 219 R C -1.019 175.163 176.300 -0.196 0.000 0.954 219 R CA -0.075 55.780 56.100 -0.408 0.000 0.840 219 R CB 0.521 30.510 30.300 -0.518 0.000 1.164 219 R HN 0.685 nan 8.270 nan 0.000 0.472 220 D N 3.422 123.732 120.400 -0.151 0.000 2.911 220 D HA -0.190 4.465 4.640 0.026 0.000 0.227 220 D C 0.676 176.962 176.300 -0.023 0.000 1.164 220 D CA 1.757 55.719 54.000 -0.063 0.000 0.782 220 D CB -1.093 39.667 40.800 -0.066 0.000 1.094 220 D HN 1.067 nan 8.370 nan 0.000 0.425 221 G N 0.142 108.942 108.800 -0.000 0.000 2.176 221 G HA2 -0.333 3.642 3.960 0.026 0.000 0.253 221 G HA3 -0.333 3.642 3.960 0.026 0.000 0.253 221 G C -0.009 174.875 174.900 -0.026 0.000 0.979 221 G CA 0.460 45.562 45.100 0.003 0.000 0.641 221 G HN 0.609 nan 8.290 nan 0.000 0.530 222 E N 1.154 121.339 120.200 -0.025 0.000 2.151 222 E HA 0.396 4.762 4.350 0.026 0.000 0.275 222 E C -0.620 175.979 176.600 -0.001 0.000 0.936 222 E CA -0.873 55.514 56.400 -0.022 0.000 0.777 222 E CB 0.609 30.296 29.700 -0.022 0.000 1.108 222 E HN 0.199 nan 8.360 nan 0.000 0.401 223 D N 3.823 124.220 120.400 -0.005 0.000 2.488 223 D HA -0.031 4.625 4.640 0.026 0.000 0.238 223 D C 0.003 176.339 176.300 0.060 0.000 1.138 223 D CA 0.431 54.447 54.000 0.027 0.000 0.873 223 D CB 0.914 41.714 40.800 0.000 0.000 1.183 223 D HN 0.448 nan 8.370 nan 0.000 0.458 224 Q N 1.634 121.506 119.800 0.119 0.000 2.465 224 Q HA 0.084 4.440 4.340 0.026 0.000 0.361 224 Q C 1.107 177.171 176.000 0.107 0.000 0.957 224 Q CA -0.159 55.718 55.803 0.124 0.000 1.065 224 Q CB 0.251 29.106 28.738 0.195 0.000 1.274 224 Q HN 0.413 nan 8.270 nan 0.000 0.421 225 T N 0.703 115.301 114.554 0.074 0.000 2.620 225 T HA -0.260 4.105 4.350 0.026 0.000 0.267 225 T C 1.665 176.392 174.700 0.045 0.000 1.044 225 T CA 1.945 64.078 62.100 0.055 0.000 1.161 225 T CB 0.140 69.025 68.868 0.029 0.000 0.862 225 T HN 0.266 nan 8.240 nan 0.000 0.438 226 Q N 0.852 120.674 119.800 0.036 0.000 2.297 226 Q HA -0.061 4.295 4.340 0.026 0.000 0.204 226 Q C 1.269 177.285 176.000 0.027 0.000 0.962 226 Q CA 1.172 56.990 55.803 0.026 0.000 0.879 226 Q CB -0.088 28.662 28.738 0.019 0.000 0.947 226 Q HN 0.480 nan 8.270 nan 0.000 0.462 227 D N -0.888 119.535 120.400 0.040 0.000 2.369 227 D HA 0.073 4.728 4.640 0.026 0.000 0.211 227 D C -0.433 175.884 176.300 0.029 0.000 1.077 227 D CA 0.193 54.209 54.000 0.027 0.000 0.842 227 D CB 0.576 41.394 40.800 0.031 0.000 0.947 227 D HN 0.046 nan 8.370 nan 0.000 0.509 228 T N 1.086 115.679 114.554 0.065 0.000 2.767 228 T HA 0.169 4.535 4.350 0.026 0.000 0.288 228 T C 0.062 174.811 174.700 0.081 0.000 0.963 228 T CA -0.460 61.703 62.100 0.105 0.000 1.019 228 T CB 2.213 71.200 68.868 0.197 0.000 0.923 228 T HN -0.030 nan 8.240 nan 0.000 0.468 229 E N 3.371 123.631 120.200 0.100 0.000 2.089 229 E HA 0.349 4.714 4.350 0.026 0.000 0.284 229 E C -1.166 175.451 176.600 0.029 0.000 1.023 229 E CA -0.682 55.761 56.400 0.072 0.000 0.819 229 E CB 0.431 30.215 29.700 0.141 0.000 1.076 229 E HN 0.313 nan 8.360 nan 0.000 0.396 230 L N 6.951 128.114 121.223 -0.100 0.000 2.294 230 L HA 0.268 4.624 4.340 0.026 0.000 0.283 230 L C -0.600 176.035 176.870 -0.392 0.000 1.015 230 L CA -0.785 53.930 54.840 -0.209 0.000 0.831 230 L CB 1.367 43.366 42.059 -0.100 0.000 1.217 230 L HN 0.450 nan 8.230 nan 0.000 0.420 231 V N 1.584 121.039 119.914 -0.765 0.000 3.003 231 V HA 0.400 4.535 4.120 0.026 0.000 0.305 231 V C 0.377 176.230 176.094 -0.402 0.000 1.078 231 V CA -0.799 61.078 62.300 -0.705 0.000 1.083 231 V CB 1.001 32.144 31.823 -1.134 0.000 1.039 231 V HN 0.891 nan 8.190 nan 0.000 0.481 232 E N 1.552 121.594 120.200 -0.263 0.000 2.384 232 E HA 0.128 4.493 4.350 0.026 0.000 0.266 232 E C -0.093 176.449 176.600 -0.098 0.000 1.012 232 E CA -0.382 55.929 56.400 -0.147 0.000 0.901 232 E CB 0.600 30.240 29.700 -0.100 0.000 0.967 232 E HN 0.879 nan 8.360 nan 0.000 0.435 233 T N 5.334 119.869 114.554 -0.032 0.000 2.908 233 T HA 0.048 4.414 4.350 0.026 0.000 0.301 233 T C 0.046 174.812 174.700 0.110 0.000 1.019 233 T CA 0.212 62.356 62.100 0.073 0.000 1.152 233 T CB 0.044 68.959 68.868 0.079 0.000 0.966 233 T HN 0.463 nan 8.240 nan 0.000 0.540 234 R N 3.567 124.168 120.500 0.169 0.000 2.740 234 R HA 0.599 4.955 4.340 0.026 0.000 0.282 234 R C -3.207 173.204 176.300 0.186 0.000 0.969 234 R CA -2.508 53.691 56.100 0.165 0.000 0.918 234 R CB 1.470 31.822 30.300 0.087 0.000 1.175 234 R HN 0.269 nan 8.270 nan 0.000 0.464 235 P HA 0.101 nan 4.420 nan 0.000 0.280 235 P C -0.164 177.023 177.300 -0.188 0.000 1.244 235 P CA -0.197 62.755 63.100 -0.246 0.000 0.784 235 P CB 1.777 33.373 31.700 -0.174 0.000 0.913 236 A N 3.125 125.781 122.820 -0.273 0.000 2.021 236 A HA 0.317 4.653 4.320 0.026 0.000 0.216 236 A C 1.644 179.153 177.584 -0.125 0.000 1.163 236 A CA 1.337 53.286 52.037 -0.146 0.000 0.676 236 A CB -1.148 17.767 19.000 -0.142 0.000 0.818 236 A HN 0.686 nan 8.150 nan 0.000 0.453 237 G N -0.114 108.583 108.800 -0.172 0.000 2.184 237 G HA2 -0.217 3.759 3.960 0.026 0.000 0.206 237 G HA3 -0.217 3.759 3.960 0.026 0.000 0.206 237 G C 0.105 174.937 174.900 -0.112 0.000 0.995 237 G CA 0.675 45.703 45.100 -0.120 0.000 0.651 237 G HN 0.839 nan 8.290 nan 0.000 0.511 238 D N -0.462 119.859 120.400 -0.131 0.000 2.593 238 D HA 0.344 5.000 4.640 0.026 0.000 0.241 238 D C 1.191 177.423 176.300 -0.113 0.000 1.257 238 D CA 0.336 54.277 54.000 -0.099 0.000 0.828 238 D CB -0.129 40.627 40.800 -0.074 0.000 1.049 238 D HN 1.036 nan 8.370 nan 0.000 0.490 239 R N -1.079 119.325 120.500 -0.160 0.000 3.218 239 R HA -0.225 4.131 4.340 0.026 0.000 0.397 239 R C -0.411 175.772 176.300 -0.195 0.000 0.440 239 R CA 1.631 57.649 56.100 -0.136 0.000 1.454 239 R CB -2.783 27.459 30.300 -0.095 0.000 1.907 239 R HN 0.327 nan 8.270 nan 0.000 0.306 240 T N -1.164 113.246 114.554 -0.239 0.000 2.824 240 T HA 0.670 5.036 4.350 0.026 0.000 0.277 240 T C 0.136 174.420 174.700 -0.694 0.000 0.975 240 T CA -0.334 61.626 62.100 -0.232 0.000 0.966 240 T CB 0.826 69.632 68.868 -0.102 0.000 1.054 240 T HN 0.202 nan 8.240 nan 0.000 0.533 241 F N -0.368 119.293 119.950 -0.482 0.000 2.618 241 F HA 0.607 5.149 4.527 0.026 0.000 0.332 241 F C 0.402 175.684 175.800 -0.863 0.000 1.061 241 F CA -1.026 56.586 58.000 -0.646 0.000 0.974 241 F CB 2.207 40.793 39.000 -0.690 0.000 1.310 241 F HN 0.586 nan 8.300 nan 0.000 0.491 242 Q N 0.813 120.524 119.800 -0.150 0.000 2.421 242 Q HA 0.659 5.014 4.340 0.026 0.000 0.280 242 Q C -1.470 174.756 176.000 0.376 0.000 1.085 242 Q CA -1.309 54.609 55.803 0.192 0.000 0.807 242 Q CB 3.820 32.711 28.738 0.255 0.000 1.405 242 Q HN 0.534 nan 8.270 nan 0.000 0.419 243 K N 1.334 122.025 120.400 0.485 0.000 2.587 243 K HA 0.496 4.831 4.320 0.026 0.000 0.276 243 K C -2.059 174.649 176.600 0.180 0.000 0.956 243 K CA -0.604 55.824 56.287 0.234 0.000 0.857 243 K CB 2.003 34.651 32.500 0.246 0.000 1.431 243 K HN 0.787 nan 8.250 nan 0.000 0.420 244 W N 0.872 122.079 121.300 -0.155 0.000 3.167 244 W HA 0.792 5.468 4.660 0.026 0.000 0.324 244 W C -2.026 174.356 176.519 -0.229 0.000 1.230 244 W CA -1.035 56.090 57.345 -0.367 0.000 1.184 244 W CB 1.290 30.150 29.460 -1.000 0.000 1.414 244 W HN 0.685 nan 8.180 nan 0.000 0.551 245 A N 1.646 124.682 122.820 0.360 0.000 2.356 245 A HA 0.900 5.235 4.320 0.026 0.000 0.310 245 A C -1.257 176.712 177.584 0.641 0.000 1.075 245 A CA -0.501 51.786 52.037 0.416 0.000 0.746 245 A CB 1.355 20.496 19.000 0.235 0.000 1.221 245 A HN 1.306 nan 8.150 nan 0.000 0.443 246 A N 0.991 124.125 122.820 0.523 0.000 2.401 246 A HA 0.863 5.199 4.320 0.026 0.000 0.310 246 A C -1.088 176.451 177.584 -0.076 0.000 1.075 246 A CA -0.627 51.514 52.037 0.175 0.000 0.746 246 A CB 1.725 20.720 19.000 -0.007 0.000 1.277 246 A HN 2.124 nan 8.150 nan 0.000 0.425 247 V N 2.068 121.718 119.914 -0.441 0.000 2.888 247 V HA 0.585 4.721 4.120 0.026 0.000 0.309 247 V C -1.209 174.565 176.094 -0.533 0.000 1.114 247 V CA -0.479 61.529 62.300 -0.486 0.000 0.940 247 V CB 2.156 33.564 31.823 -0.693 0.000 1.021 247 V HN 0.843 nan 8.190 nan 0.000 0.426 248 V N 7.111 126.798 119.914 -0.378 0.000 2.406 248 V HA 0.534 4.670 4.120 0.026 0.000 0.272 248 V C 0.166 176.018 176.094 -0.404 0.000 1.043 248 V CA 0.110 62.190 62.300 -0.367 0.000 0.915 248 V CB 1.286 32.962 31.823 -0.245 0.000 0.988 248 V HN 0.924 nan 8.190 nan 0.000 0.466 249 V N 4.035 123.652 119.914 -0.496 0.000 2.960 249 V HA 0.766 4.902 4.120 0.026 0.000 0.315 249 V C -2.847 173.104 176.094 -0.237 0.000 1.087 249 V CA -3.040 58.986 62.300 -0.456 0.000 0.982 249 V CB 2.119 33.418 31.823 -0.873 0.000 1.039 249 V HN 0.630 nan 8.190 nan 0.000 0.437 250 P HA 0.267 nan 4.420 nan 0.000 0.271 250 P C -0.238 177.063 177.300 0.002 0.000 1.220 250 P CA 0.291 63.384 63.100 -0.011 0.000 0.768 250 P CB 0.601 32.343 31.700 0.069 0.000 0.848 251 S N 2.565 118.267 115.700 0.004 0.000 2.546 251 S HA 0.293 4.779 4.470 0.026 0.000 0.290 251 S C 1.604 176.256 174.600 0.087 0.000 1.290 251 S CA 1.119 59.345 58.200 0.043 0.000 1.069 251 S CB -0.516 62.717 63.200 0.055 0.000 0.846 251 S HN 0.910 nan 8.310 nan 0.000 0.495 252 G N 2.873 111.745 108.800 0.119 0.000 2.195 252 G HA2 -0.224 3.752 3.960 0.026 0.000 0.246 252 G HA3 -0.224 3.752 3.960 0.026 0.000 0.246 252 G C 0.251 175.237 174.900 0.143 0.000 0.984 252 G CA 0.216 45.394 45.100 0.129 0.000 0.633 252 G HN 0.673 nan 8.290 nan 0.000 0.525 253 E N -0.092 120.202 120.200 0.158 0.000 2.548 253 E HA 0.257 4.623 4.350 0.026 0.000 0.206 253 E C 1.566 178.348 176.600 0.304 0.000 1.005 253 E CA 0.016 56.539 56.400 0.204 0.000 0.951 253 E CB 0.241 30.070 29.700 0.216 0.000 1.035 253 E HN 0.490 nan 8.360 nan 0.000 0.470 254 E N 0.927 121.289 120.200 0.271 0.000 2.130 254 E HA -0.213 4.153 4.350 0.026 0.000 0.196 254 E C 1.623 178.469 176.600 0.410 0.000 0.998 254 E CA 1.039 57.635 56.400 0.327 0.000 0.806 254 E CB 0.066 30.034 29.700 0.447 0.000 0.738 254 E HN 0.105 nan 8.360 nan 0.000 0.459 255 Q N -0.114 119.878 119.800 0.321 0.000 2.488 255 Q HA 0.004 4.359 4.340 0.026 0.000 0.211 255 Q C 1.373 177.503 176.000 0.218 0.000 0.967 255 Q CA 0.642 56.597 55.803 0.254 0.000 0.926 255 Q CB 0.099 28.936 28.738 0.165 0.000 0.992 255 Q HN 0.294 nan 8.270 nan 0.000 0.506 256 R N -0.874 119.757 120.500 0.219 0.000 2.297 256 R HA 0.055 4.410 4.340 0.026 0.000 0.197 256 R C -0.188 176.093 176.300 -0.031 0.000 0.943 256 R CA 0.127 56.263 56.100 0.059 0.000 1.038 256 R CB 0.365 30.645 30.300 -0.034 0.000 0.957 256 R HN 0.111 nan 8.270 nan 0.000 0.484 257 Y N 0.340 120.755 120.300 0.190 0.000 2.341 257 Y HA 0.237 4.803 4.550 0.026 0.000 0.337 257 Y C 0.455 176.630 175.900 0.458 0.000 1.014 257 Y CA -0.740 57.538 58.100 0.296 0.000 1.111 257 Y CB 1.882 40.433 38.460 0.152 0.000 1.194 257 Y HN -0.129 nan 8.280 nan 0.000 0.462 258 T N -0.612 114.314 114.554 0.620 0.000 2.886 258 T HA 0.439 4.804 4.350 0.026 0.000 0.292 258 T C -0.992 173.796 174.700 0.146 0.000 1.012 258 T CA -0.843 61.465 62.100 0.346 0.000 0.982 258 T CB 1.006 69.976 68.868 0.170 0.000 1.018 258 T HN 0.769 nan 8.240 nan 0.000 0.451 259 c N 3.886 122.237 118.600 -0.415 0.000 2.319 259 c HA 0.711 5.297 4.570 0.026 0.000 0.335 259 c C -0.649 173.124 174.090 -0.528 0.000 1.274 259 c CA -0.245 55.598 56.329 -0.809 0.000 1.806 259 c CB -1.250 40.521 42.510 -1.232 0.000 2.329 259 c HN 1.028 nan 8.230 nan 0.000 0.524 260 H N 2.956 121.855 119.070 -0.285 0.000 2.466 260 H HA 0.642 5.214 4.556 0.026 0.000 0.338 260 H C -0.446 174.786 175.328 -0.160 0.000 1.091 260 H CA -0.348 55.605 56.048 -0.158 0.000 1.207 260 H CB 1.564 31.270 29.762 -0.093 0.000 1.466 260 H HN 0.511 nan 8.280 nan 0.000 0.493 261 V N 3.718 123.603 119.914 -0.048 0.000 2.487 261 V HA 0.356 4.492 4.120 0.026 0.000 0.298 261 V C -0.483 175.592 176.094 -0.031 0.000 1.028 261 V CA -0.842 61.416 62.300 -0.069 0.000 0.860 261 V CB 1.660 33.425 31.823 -0.097 0.000 0.991 261 V HN 0.746 nan 8.190 nan 0.000 0.427 262 Q N 3.006 122.784 119.800 -0.036 0.000 2.321 262 Q HA 0.688 5.044 4.340 0.026 0.000 0.270 262 Q C -1.367 174.637 176.000 0.006 0.000 1.032 262 Q CA -0.707 55.087 55.803 -0.014 0.000 0.784 262 Q CB 2.891 31.613 28.738 -0.026 0.000 1.264 262 Q HN 0.899 nan 8.270 nan 0.000 0.448 263 H N 0.020 119.036 119.070 -0.089 0.000 3.085 263 H HA 0.057 4.628 4.556 0.026 0.000 0.356 263 H C -0.007 175.300 175.328 -0.035 0.000 1.178 263 H CA -0.326 55.668 56.048 -0.091 0.000 1.214 263 H CB 1.628 31.311 29.762 -0.131 0.000 1.881 263 H HN 0.745 nan 8.280 nan 0.000 0.538 264 E N 2.399 122.278 120.200 -0.534 0.000 2.219 264 E HA -0.134 4.232 4.350 0.026 0.000 0.198 264 E C 1.361 177.932 176.600 -0.047 0.000 0.998 264 E CA 1.455 57.691 56.400 -0.274 0.000 0.818 264 E CB -0.208 29.296 29.700 -0.327 0.000 0.741 264 E HN 0.806 nan 8.360 nan 0.000 0.477 265 G N 0.275 109.182 108.800 0.178 0.000 2.880 265 G HA2 0.065 4.040 3.960 0.026 0.000 0.209 265 G HA3 0.065 4.040 3.960 0.026 0.000 0.209 265 G C 0.544 175.566 174.900 0.203 0.000 1.157 265 G CA -0.313 44.958 45.100 0.285 0.000 0.779 265 G HN 0.048 nan 8.290 nan 0.000 0.539 266 L N 0.758 122.084 121.223 0.172 0.000 2.290 266 L HA 0.243 4.599 4.340 0.026 0.000 0.284 266 L C -1.182 175.727 176.870 0.065 0.000 1.078 266 L CA -1.672 53.230 54.840 0.103 0.000 0.815 266 L CB 1.871 43.980 42.059 0.084 0.000 1.162 266 L HN -0.067 nan 8.230 nan 0.000 0.435 267 P HA -0.106 nan 4.420 nan 0.000 0.219 267 P C -0.392 176.925 177.300 0.029 0.000 1.146 267 P CA 1.211 64.335 63.100 0.039 0.000 0.808 267 P CB 0.200 31.922 31.700 0.036 0.000 0.779 268 K N -2.274 118.143 120.400 0.029 0.000 2.578 268 K HA 0.392 4.728 4.320 0.026 0.000 0.269 268 K C -3.001 173.612 176.600 0.020 0.000 0.941 268 K CA -2.283 54.016 56.287 0.021 0.000 0.847 268 K CB 0.444 32.954 32.500 0.018 0.000 1.397 268 K HN -0.375 nan 8.250 nan 0.000 0.422 269 P HA 0.048 nan 4.420 nan 0.000 0.266 269 P C -0.788 176.515 177.300 0.005 0.000 1.186 269 P CA 0.142 63.252 63.100 0.017 0.000 0.767 269 P CB 0.358 32.074 31.700 0.027 0.000 0.820 270 L N 1.894 123.109 121.223 -0.014 0.000 2.331 270 L HA 0.528 4.884 4.340 0.026 0.000 0.275 270 L C 0.321 177.121 176.870 -0.117 0.000 1.022 270 L CA -0.349 54.464 54.840 -0.045 0.000 0.812 270 L CB 1.786 43.821 42.059 -0.041 0.000 1.257 270 L HN 0.249 nan 8.230 nan 0.000 0.435 271 T N 3.321 117.783 114.554 -0.153 0.000 2.840 271 T HA 0.677 5.043 4.350 0.026 0.000 0.287 271 T C -0.682 173.899 174.700 -0.197 0.000 0.991 271 T CA -0.403 61.510 62.100 -0.313 0.000 0.964 271 T CB 1.297 70.002 68.868 -0.272 0.000 0.954 271 T HN 0.116 nan 8.240 nan 0.000 0.438 272 L N 2.613 123.705 121.223 -0.220 0.000 2.333 272 L HA 0.750 5.105 4.340 0.026 0.000 0.263 272 L C 0.254 177.124 176.870 -0.001 0.000 1.014 272 L CA -0.825 53.967 54.840 -0.081 0.000 0.820 272 L CB 1.799 43.827 42.059 -0.051 0.000 1.352 272 L HN 0.411 nan 8.230 nan 0.000 0.421 273 R N -0.581 119.990 120.500 0.118 0.000 2.836 273 R HA 0.355 4.711 4.340 0.026 0.000 0.269 273 R C -1.748 174.753 176.300 0.335 0.000 1.010 273 R CA -0.863 55.395 56.100 0.264 0.000 0.930 273 R CB 1.885 32.307 30.300 0.203 0.000 1.218 273 R HN 0.632 nan 8.270 nan 0.000 0.473 274 W N 2.300 123.741 121.300 0.235 0.000 2.253 274 W HA 0.100 4.776 4.660 0.026 0.000 0.322 274 W C -0.709 175.881 176.519 0.118 0.000 1.342 274 W CA -0.055 57.406 57.345 0.193 0.000 1.218 274 W CB 0.556 30.139 29.460 0.204 0.000 1.205 274 W HN 0.396 nan 8.180 nan 0.000 0.551 275 E N 7.244 127.212 120.200 -0.386 0.000 2.183 275 E HA 0.213 4.579 4.350 0.026 0.000 0.250 275 E C -1.828 174.277 176.600 -0.824 0.000 0.901 275 E CA -1.666 54.427 56.400 -0.511 0.000 0.741 275 E CB 0.676 30.269 29.700 -0.178 0.000 1.182 275 E HN 0.266 nan 8.360 nan 0.000 0.425 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.521 63.100 -0.964 0.000 0.800 276 P CB 0.000 31.134 31.700 -0.943 0.000 0.726