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 3gbm_1_A DATA FIRST_RESID 8 DATA SEQUENCE DPGDQICIGY HANNSTEQVD TIMEKNVTVT HAQDILEKKH NGKLcDLGVK DATA SEQUENCE PLILRDcSVA GWLLGNPMcD EFINVEWSYI VEKANPVNLc YPGDFNDYEE DATA SEQUENCE LKHLLSRINH FEKIQIISSW SSHEALGVSS AcPYQGKSSF FRNVVWLIKK DATA SEQUENCE NSTYPTIKRS YNNTNQEDLL VLWGIHHPND AAEQTKLYQN PTTYISVGTS DATA SEQUENCE TLNQRLVPRI ATRSKVNGQS GRMEFFWTIL KPNDAINFES NGNFIAPEYA DATA SEQUENCE YKVKKGDSTI MKSELEYGNc NTKcQTPMGA INSSMPFHNI HPLTIGEcPK DATA SEQUENCE YVKSNRLVLA TGLRNSP 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.300 176.300 -0.000 0.000 2.045 8 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 8 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 9 P HA 0.504 nan 4.420 nan 0.000 0.270 9 P C -0.069 177.231 177.300 -0.000 0.000 1.223 9 P CA -0.501 62.599 63.100 -0.000 0.000 0.785 9 P CB 0.686 32.386 31.700 -0.001 0.000 0.923 10 G N 0.536 109.337 108.800 0.000 0.000 2.509 10 G HA2 0.316 4.276 3.960 0.000 0.000 0.328 10 G HA3 0.316 4.276 3.960 0.000 0.000 0.328 10 G C -0.574 174.326 174.900 0.000 0.000 1.194 10 G CA -0.646 44.455 45.100 0.001 0.000 0.967 10 G HN 0.529 nan 8.290 nan 0.000 0.488 11 D N -0.285 120.116 120.400 0.001 0.000 2.346 11 D HA 0.193 4.833 4.640 0.000 0.000 0.236 11 D C 0.278 176.579 176.300 0.001 0.000 1.259 11 D CA 0.788 54.788 54.000 0.001 0.000 0.898 11 D CB 0.628 41.429 40.800 0.001 0.000 1.178 11 D HN 0.284 nan 8.370 nan 0.000 0.457 12 Q N -0.234 119.566 119.800 0.001 0.000 2.379 12 Q HA 0.635 4.975 4.340 0.000 0.000 0.278 12 Q C -0.930 175.071 176.000 0.002 0.000 1.068 12 Q CA -0.677 55.127 55.803 0.001 0.000 0.816 12 Q CB 2.983 31.721 28.738 0.000 0.000 1.387 12 Q HN 0.401 nan 8.270 nan 0.000 0.413 13 I N 0.715 121.287 120.570 0.004 0.000 2.582 13 I HA 0.535 4.705 4.170 0.000 0.000 0.292 13 I C -1.372 174.749 176.117 0.006 0.000 1.066 13 I CA -0.535 60.768 61.300 0.005 0.000 1.053 13 I CB 1.211 39.215 38.000 0.007 0.000 1.241 13 I HN 0.709 nan 8.210 nan 0.000 0.421 14 C N 6.747 126.050 119.300 0.006 0.000 2.493 14 C HA 0.648 5.108 4.460 0.000 0.000 0.326 14 C C -0.258 174.740 174.990 0.014 0.000 1.200 14 C CA -0.604 58.418 59.018 0.007 0.000 1.739 14 C CB 1.254 28.993 27.740 -0.002 0.000 2.300 14 C HN 0.510 nan 8.230 nan 0.000 0.500 15 I N 1.928 122.513 120.570 0.024 0.000 2.460 15 I HA 0.797 4.967 4.170 0.000 0.000 0.298 15 I C 0.740 176.889 176.117 0.054 0.000 0.989 15 I CA 0.786 62.111 61.300 0.041 0.000 1.173 15 I CB 1.446 39.475 38.000 0.049 0.000 1.338 15 I HN 0.927 nan 8.210 nan 0.000 0.456 16 G N 3.646 112.489 108.800 0.072 0.000 2.619 16 G HA2 0.671 4.631 3.960 0.000 0.000 0.305 16 G HA3 0.671 4.631 3.960 0.000 0.000 0.305 16 G C -2.000 172.983 174.900 0.139 0.000 1.330 16 G CA -0.519 44.607 45.100 0.043 0.000 0.789 16 G HN 0.535 nan 8.290 nan 0.000 0.487 17 Y N -2.249 118.076 120.300 0.042 0.000 2.638 17 Y HA 0.753 5.303 4.550 -0.000 0.000 0.335 17 Y C -0.539 175.416 175.900 0.092 0.000 1.155 17 Y CA -1.528 56.614 58.100 0.071 0.000 1.046 17 Y CB 0.855 39.351 38.460 0.061 0.000 1.303 17 Y HN 0.816 nan 8.280 nan 0.000 0.460 18 H N 1.438 120.625 119.070 0.194 0.000 2.848 18 H HA 0.663 5.219 4.556 -0.000 0.000 0.341 18 H C -0.782 174.622 175.328 0.126 0.000 1.060 18 H CA 0.604 56.721 56.048 0.115 0.000 1.444 18 H CB 0.722 30.569 29.762 0.142 0.000 1.446 18 H HN 0.999 nan 8.280 nan 0.000 0.583 19 A N 4.555 127.080 122.820 -0.492 0.000 2.423 19 A HA 0.604 4.924 4.320 0.000 0.000 0.304 19 A C -0.815 176.415 177.584 -0.589 0.000 1.104 19 A CA -0.381 51.434 52.037 -0.370 0.000 0.757 19 A CB 1.421 20.298 19.000 -0.205 0.000 1.313 19 A HN 1.008 nan 8.150 nan 0.000 0.423 20 N N -0.465 118.046 118.700 -0.315 0.000 3.449 20 N HA 0.241 4.981 4.740 0.000 0.000 0.312 20 N C -1.072 174.371 175.510 -0.113 0.000 1.582 20 N CA -0.718 52.205 53.050 -0.212 0.000 0.850 20 N CB 0.300 38.708 38.487 -0.132 0.000 1.822 20 N HN 0.234 nan 8.380 nan 0.000 0.577 21 N N -0.724 117.934 118.700 -0.070 0.000 2.251 21 N HA 0.080 4.820 4.740 0.000 0.000 0.217 21 N C -0.478 175.006 175.510 -0.043 0.000 1.124 21 N CA -0.024 52.997 53.050 -0.048 0.000 0.843 21 N CB -0.037 38.432 38.487 -0.031 0.000 1.024 21 N HN 0.576 nan 8.380 nan 0.000 0.501 22 S N 0.470 116.133 115.700 -0.061 0.000 2.549 22 S HA 0.080 4.550 4.470 0.000 0.000 0.286 22 S C 1.239 175.814 174.600 -0.041 0.000 1.314 22 S CA 0.039 58.203 58.200 -0.059 0.000 1.062 22 S CB 0.419 63.556 63.200 -0.104 0.000 0.865 22 S HN 0.423 nan 8.310 nan 0.000 0.498 23 T N 1.152 115.690 114.554 -0.027 0.000 3.182 23 T HA 0.301 4.651 4.350 0.000 0.000 0.277 23 T C -0.068 174.624 174.700 -0.014 0.000 1.013 23 T CA -0.588 61.501 62.100 -0.019 0.000 0.900 23 T CB -0.006 68.855 68.868 -0.013 0.000 1.098 23 T HN 0.537 nan 8.240 nan 0.000 0.543 24 E N 2.208 122.398 120.200 -0.015 0.000 2.413 24 E HA 0.222 4.572 4.350 0.000 0.000 0.263 24 E C -0.189 176.408 176.600 -0.005 0.000 1.015 24 E CA 0.459 56.856 56.400 -0.006 0.000 0.916 24 E CB 0.665 30.364 29.700 -0.002 0.000 0.947 24 E HN 0.592 nan 8.360 nan 0.000 0.440 25 Q N 0.559 120.359 119.800 -0.000 0.000 2.331 25 Q HA 0.476 4.816 4.340 0.000 0.000 0.272 25 Q C -0.933 175.067 176.000 0.001 0.000 1.062 25 Q CA -0.804 54.999 55.803 -0.001 0.000 0.806 25 Q CB 2.518 31.254 28.738 -0.004 0.000 1.312 25 Q HN 0.423 nan 8.270 nan 0.000 0.431 26 V N -1.252 118.662 119.914 0.001 0.000 2.864 26 V HA 0.638 4.758 4.120 0.000 0.000 0.314 26 V C -0.861 175.230 176.094 -0.005 0.000 1.073 26 V CA -0.867 61.433 62.300 0.000 0.000 0.956 26 V CB 2.207 34.033 31.823 0.006 0.000 1.023 26 V HN 0.606 nan 8.190 nan 0.000 0.435 27 D N 1.405 121.800 120.400 -0.009 0.000 2.277 27 D HA 0.722 5.362 4.640 0.000 0.000 0.250 27 D C -0.193 176.100 176.300 -0.013 0.000 1.032 27 D CA 0.062 54.054 54.000 -0.013 0.000 0.947 27 D CB 1.987 42.776 40.800 -0.019 0.000 1.159 27 D HN 0.838 nan 8.370 nan 0.000 0.460 28 T N 0.025 114.571 114.554 -0.013 0.000 2.896 28 T HA 0.174 4.524 4.350 0.000 0.000 0.297 28 T C 1.124 175.815 174.700 -0.014 0.000 1.108 28 T CA -0.538 61.554 62.100 -0.013 0.000 1.004 28 T CB 1.815 70.677 68.868 -0.011 0.000 1.159 28 T HN 0.131 nan 8.240 nan 0.000 0.499 29 I N 1.841 122.402 120.570 -0.014 0.000 2.361 29 I HA -0.011 4.159 4.170 0.000 0.000 0.251 29 I C 1.928 178.037 176.117 -0.013 0.000 1.133 29 I CA 1.614 62.906 61.300 -0.015 0.000 1.413 29 I CB -0.748 37.243 38.000 -0.014 0.000 1.073 29 I HN 0.711 nan 8.210 nan 0.000 0.424 30 M N -1.298 118.295 119.600 -0.012 0.000 2.465 30 M HA 0.224 4.704 4.480 0.000 0.000 0.249 30 M C 0.616 176.910 176.300 -0.010 0.000 1.130 30 M CA 0.441 55.735 55.300 -0.011 0.000 1.067 30 M CB 0.413 33.007 32.600 -0.010 0.000 1.394 30 M HN 0.351 nan 8.290 nan 0.000 0.483 31 E N 1.000 121.194 120.200 -0.011 0.000 2.343 31 E HA 0.226 4.576 4.350 0.000 0.000 0.286 31 E C -1.288 175.306 176.600 -0.010 0.000 0.915 31 E CA -0.485 55.909 56.400 -0.010 0.000 0.784 31 E CB 1.796 31.491 29.700 -0.009 0.000 1.251 31 E HN -0.091 nan 8.360 nan 0.000 0.407 32 K N 2.570 122.964 120.400 -0.010 0.000 2.095 32 K HA 0.384 4.704 4.320 0.000 0.000 0.252 32 K C -0.110 176.485 176.600 -0.009 0.000 0.977 32 K CA -0.903 55.378 56.287 -0.011 0.000 0.900 32 K CB 0.662 33.154 32.500 -0.012 0.000 1.060 32 K HN 0.617 nan 8.250 nan 0.000 0.449 33 N N -0.381 118.314 118.700 -0.009 0.000 2.725 33 N HA -0.153 4.588 4.740 0.000 0.000 0.251 33 N C -0.802 174.704 175.510 -0.006 0.000 1.031 33 N CA 0.413 53.459 53.050 -0.007 0.000 0.720 33 N CB -1.510 36.972 38.487 -0.007 0.000 0.930 33 N HN 0.272 nan 8.380 nan 0.000 0.543 34 V N 0.742 120.653 119.914 -0.005 0.000 2.508 34 V HA 0.136 4.256 4.120 0.000 0.000 0.281 34 V C 1.098 177.190 176.094 -0.003 0.000 1.041 34 V CA -0.013 62.285 62.300 -0.004 0.000 1.016 34 V CB 1.489 33.309 31.823 -0.005 0.000 0.984 34 V HN 0.214 nan 8.190 nan 0.000 0.478 35 T N 5.482 120.034 114.554 -0.003 0.000 2.780 35 T HA 0.502 4.852 4.350 0.000 0.000 0.294 35 T C -0.143 174.554 174.700 -0.005 0.000 0.949 35 T CA -0.257 61.840 62.100 -0.006 0.000 1.074 35 T CB 1.089 69.952 68.868 -0.008 0.000 0.910 35 T HN 0.709 nan 8.240 nan 0.000 0.501 36 V N 1.226 121.135 119.914 -0.008 0.000 2.823 36 V HA 0.514 4.634 4.120 0.000 0.000 0.312 36 V C 1.144 177.213 176.094 -0.041 0.000 1.072 36 V CA -0.771 61.527 62.300 -0.004 0.000 0.937 36 V CB 1.490 33.323 31.823 0.016 0.000 1.013 36 V HN 0.715 nan 8.190 nan 0.000 0.430 37 T N 1.417 115.941 114.554 -0.049 0.000 2.720 37 T HA -0.045 4.305 4.350 0.000 0.000 0.268 37 T C 0.467 174.826 174.700 -0.569 0.000 1.037 37 T CA 2.028 64.006 62.100 -0.203 0.000 1.144 37 T CB -0.437 68.433 68.868 0.002 0.000 0.864 37 T HN 0.842 nan 8.240 nan 0.000 0.444 38 H N -1.631 117.477 119.070 0.063 0.000 2.996 38 H HA 0.662 5.218 4.556 -0.000 0.000 0.368 38 H C -0.711 174.636 175.328 0.031 0.000 1.185 38 H CA -0.693 55.381 56.048 0.044 0.000 1.160 38 H CB 1.893 31.677 29.762 0.037 0.000 1.820 38 H HN 0.263 nan 8.280 nan 0.000 0.547 39 A N 1.450 124.355 122.820 0.140 0.000 2.602 39 A HA 0.530 4.850 4.320 0.000 0.000 0.290 39 A C -1.571 176.056 177.584 0.071 0.000 1.114 39 A CA -0.606 51.480 52.037 0.082 0.000 0.683 39 A CB 2.724 21.754 19.000 0.049 0.000 1.281 39 A HN 0.465 nan 8.150 nan 0.000 0.416 40 Q N 0.882 120.716 119.800 0.055 0.000 2.269 40 Q HA 0.448 4.788 4.340 0.000 0.000 0.263 40 Q C -1.661 174.368 176.000 0.050 0.000 0.983 40 Q CA -0.321 55.513 55.803 0.051 0.000 0.777 40 Q CB 1.626 30.392 28.738 0.046 0.000 1.273 40 Q HN 0.751 nan 8.270 nan 0.000 0.440 41 D N 3.181 123.610 120.400 0.048 0.000 2.389 41 D HA 0.164 4.804 4.640 0.000 0.000 0.247 41 D C 0.493 176.835 176.300 0.070 0.000 1.128 41 D CA -0.002 54.029 54.000 0.052 0.000 0.884 41 D CB 0.754 41.581 40.800 0.044 0.000 1.194 41 D HN 0.709 nan 8.370 nan 0.000 0.441 42 I N 0.590 121.219 120.570 0.100 0.000 4.160 42 I HA 0.325 4.495 4.170 0.000 0.000 0.325 42 I C -0.849 175.403 176.117 0.225 0.000 1.455 42 I CA -0.566 60.824 61.300 0.149 0.000 1.142 42 I CB 0.404 38.522 38.000 0.197 0.000 1.262 42 I HN 0.073 nan 8.210 nan 0.000 0.483 43 L N 2.095 123.413 121.223 0.159 0.000 2.305 43 L HA 0.585 4.925 4.340 0.000 0.000 0.284 43 L C -0.255 176.693 176.870 0.130 0.000 1.013 43 L CA -0.262 54.674 54.840 0.160 0.000 0.819 43 L CB 1.488 43.588 42.059 0.068 0.000 1.227 43 L HN 0.152 nan 8.230 nan 0.000 0.417 44 E N 3.492 123.791 120.200 0.165 0.000 2.194 44 E HA 0.266 4.616 4.350 0.000 0.000 0.284 44 E C -0.289 176.408 176.600 0.161 0.000 1.035 44 E CA 0.332 56.820 56.400 0.146 0.000 0.836 44 E CB 0.881 30.673 29.700 0.153 0.000 1.070 44 E HN 0.592 nan 8.360 nan 0.000 0.401 45 K N 2.997 123.468 120.400 0.119 0.000 2.374 45 K HA 0.231 4.551 4.320 0.000 0.000 0.202 45 K C -0.303 176.372 176.600 0.125 0.000 1.040 45 K CA -0.049 56.311 56.287 0.122 0.000 1.085 45 K CB 0.710 33.257 32.500 0.079 0.000 0.873 45 K HN 0.211 nan 8.250 nan 0.000 0.539 46 K N 1.111 121.572 120.400 0.102 0.000 2.221 46 K HA 0.267 4.587 4.320 0.000 0.000 0.258 46 K C -0.723 175.937 176.600 0.099 0.000 0.944 46 K CA -0.740 55.578 56.287 0.052 0.000 0.823 46 K CB 1.239 33.744 32.500 0.009 0.000 1.113 46 K HN 0.138 nan 8.250 nan 0.000 0.431 47 H N -1.080 118.000 119.070 0.017 0.000 2.908 47 H HA 0.361 4.917 4.556 0.000 0.000 0.350 47 H C -0.075 175.250 175.328 -0.005 0.000 1.217 47 H CA -1.048 54.998 56.048 -0.003 0.000 1.168 47 H CB 0.815 30.573 29.762 -0.006 0.000 1.891 47 H HN 0.511 nan 8.280 nan 0.000 0.566 48 N N -0.549 118.175 118.700 0.040 0.000 2.203 48 N HA 0.130 4.870 4.740 0.000 0.000 0.207 48 N C 1.071 176.600 175.510 0.031 0.000 1.130 48 N CA 0.162 53.195 53.050 -0.028 0.000 0.861 48 N CB 0.373 38.858 38.487 -0.003 0.000 1.005 48 N HN 1.191 nan 8.380 nan 0.000 0.507 49 G N 0.181 109.128 108.800 0.246 0.000 2.166 49 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 49 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 49 G C -0.450 174.510 174.900 0.101 0.000 0.986 49 G CA 0.775 46.003 45.100 0.213 0.000 0.683 49 G HN 0.571 nan 8.290 nan 0.000 0.527 50 K N -0.423 120.022 120.400 0.074 0.000 2.340 50 K HA 0.709 5.029 4.320 0.000 0.000 0.244 50 K C -0.129 176.495 176.600 0.041 0.000 0.973 50 K CA -1.096 55.209 56.287 0.030 0.000 0.828 50 K CB 2.059 34.550 32.500 -0.016 0.000 1.226 50 K HN 0.105 nan 8.250 nan 0.000 0.437 51 L N 1.732 122.993 121.223 0.063 0.000 2.276 51 L HA 0.380 4.720 4.340 0.000 0.000 0.286 51 L C -0.398 176.576 176.870 0.174 0.000 1.061 51 L CA -0.755 54.175 54.840 0.150 0.000 0.807 51 L CB 0.825 43.008 42.059 0.207 0.000 1.177 51 L HN 0.593 nan 8.230 nan 0.000 0.429 52 c N 0.478 119.216 118.600 0.230 0.000 2.848 52 c HA 0.352 4.922 4.570 0.000 0.000 0.317 52 c C -0.278 174.009 174.090 0.328 0.000 1.260 52 c CA -1.123 55.331 56.329 0.209 0.000 1.656 52 c CB 1.797 44.365 42.510 0.098 0.000 2.174 52 c HN 0.682 nan 8.230 nan 0.000 0.479 53 D N 1.118 121.696 120.400 0.297 0.000 2.571 53 D HA 0.061 4.701 4.640 0.000 0.000 0.231 53 D C 0.318 176.735 176.300 0.195 0.000 1.133 53 D CA 0.271 54.398 54.000 0.211 0.000 0.862 53 D CB 0.380 41.274 40.800 0.157 0.000 1.179 53 D HN 0.464 nan 8.370 nan 0.000 0.474 54 L N 2.088 123.435 121.223 0.208 0.000 2.653 54 L HA 0.243 4.583 4.340 0.000 0.000 0.231 54 L C 2.020 178.939 176.870 0.083 0.000 1.153 54 L CA 0.349 55.282 54.840 0.155 0.000 0.933 54 L CB -0.245 41.936 42.059 0.203 0.000 1.175 54 L HN 0.555 nan 8.230 nan 0.000 0.473 55 G N 0.146 108.958 108.800 0.020 0.000 3.134 55 G HA2 -0.309 3.651 3.960 0.000 0.000 0.227 55 G HA3 -0.309 3.651 3.960 0.000 0.000 0.227 55 G C 0.723 175.635 174.900 0.020 0.000 1.076 55 G CA 1.245 46.354 45.100 0.016 0.000 0.725 55 G HN 0.290 nan 8.290 nan 0.000 0.675 56 V N 0.865 120.791 119.914 0.020 0.000 2.348 56 V HA 0.271 4.391 4.120 0.000 0.000 0.270 56 V C 0.581 176.679 176.094 0.007 0.000 1.037 56 V CA -1.085 61.214 62.300 -0.001 0.000 0.872 56 V CB 1.388 33.199 31.823 -0.021 0.000 1.002 56 V HN 0.343 nan 8.190 nan 0.000 0.464 57 K N 7.673 128.056 120.400 -0.029 0.000 2.489 57 K HA 0.159 4.479 4.320 0.000 0.000 0.278 57 K C -2.180 174.304 176.600 -0.194 0.000 1.000 57 K CA -1.045 55.181 56.287 -0.101 0.000 1.012 57 K CB 0.741 33.121 32.500 -0.198 0.000 0.903 57 K HN 0.418 nan 8.250 nan 0.000 0.485 58 P HA -0.019 nan 4.420 nan 0.000 0.276 58 P C -0.791 176.230 177.300 -0.466 0.000 1.244 58 P CA -0.548 62.186 63.100 -0.611 0.000 0.801 58 P CB 0.578 31.418 31.700 -1.433 0.000 1.006 59 L N 2.941 123.886 121.223 -0.463 0.000 2.385 59 L HA 0.256 4.596 4.340 0.000 0.000 0.285 59 L C -0.286 176.253 176.870 -0.551 0.000 1.125 59 L CA -0.050 54.464 54.840 -0.543 0.000 0.890 59 L CB -1.374 40.141 42.059 -0.907 0.000 1.251 59 L HN 0.156 nan 8.230 nan 0.000 0.445 60 I N 6.325 126.660 120.570 -0.393 0.000 2.269 60 I HA 0.145 4.315 4.170 0.000 0.000 0.293 60 I C 0.075 176.030 176.117 -0.270 0.000 1.106 60 I CA -0.156 60.974 61.300 -0.284 0.000 1.248 60 I CB 0.132 38.045 38.000 -0.145 0.000 1.444 60 I HN 0.483 nan 8.210 nan 0.000 0.497 61 L N 6.074 126.983 121.223 -0.523 0.000 2.514 61 L HA 0.108 4.448 4.340 0.000 0.000 0.280 61 L C 1.445 178.230 176.870 -0.142 0.000 1.223 61 L CA 0.390 54.833 54.840 -0.662 0.000 0.864 61 L CB 0.317 41.964 42.059 -0.687 0.000 1.118 61 L HN 0.682 nan 8.230 nan 0.000 0.494 62 R N 1.201 121.776 120.500 0.125 0.000 1.855 62 R HA 0.062 4.402 4.340 0.000 0.000 0.168 62 R C 0.623 176.955 176.300 0.054 0.000 1.791 62 R CA -0.016 56.148 56.100 0.107 0.000 1.428 62 R CB 0.176 30.564 30.300 0.147 0.000 1.037 62 R HN 0.684 nan 8.270 nan 0.000 0.483 63 D N 0.200 120.651 120.400 0.085 0.000 2.325 63 D HA 0.110 4.750 4.640 0.000 0.000 0.225 63 D C -0.304 176.036 176.300 0.066 0.000 1.096 63 D CA 0.070 54.105 54.000 0.058 0.000 0.844 63 D CB 0.279 41.112 40.800 0.055 0.000 0.925 63 D HN 0.185 nan 8.370 nan 0.000 0.513 64 c N 0.855 119.502 118.600 0.078 0.000 2.398 64 c HA 0.441 5.011 4.570 0.000 0.000 0.364 64 c C 1.164 175.243 174.090 -0.018 0.000 1.219 64 c CA -0.787 55.578 56.329 0.060 0.000 2.312 64 c CB 1.255 43.840 42.510 0.126 0.000 2.428 64 c HN 0.275 nan 8.230 nan 0.000 0.564 65 S N 1.131 116.844 115.700 0.022 0.000 2.693 65 S HA 0.353 4.823 4.470 0.000 0.000 0.276 65 S C 0.769 175.399 174.600 0.050 0.000 1.192 65 S CA -0.517 57.697 58.200 0.023 0.000 0.994 65 S CB 0.762 63.990 63.200 0.048 0.000 1.012 65 S HN 0.489 nan 8.310 nan 0.000 0.550 66 V N 1.645 121.607 119.914 0.079 0.000 2.407 66 V HA -0.105 4.015 4.120 0.000 0.000 0.248 66 V C 2.923 179.033 176.094 0.027 0.000 1.055 66 V CA 2.275 64.648 62.300 0.123 0.000 1.049 66 V CB -1.777 30.053 31.823 0.012 0.000 0.662 66 V HN 0.969 nan 8.190 nan 0.000 0.455 67 A N 0.661 123.469 122.820 -0.019 0.000 1.845 67 A HA -0.083 4.237 4.320 0.000 0.000 0.215 67 A C 2.500 180.028 177.584 -0.094 0.000 1.195 67 A CA 1.902 53.805 52.037 -0.224 0.000 0.616 67 A CB -1.474 17.230 19.000 -0.494 0.000 0.832 67 A HN 0.507 nan 8.150 nan 0.000 0.443 68 G N -1.183 107.624 108.800 0.011 0.000 2.547 68 G HA2 -0.360 3.600 3.960 0.000 0.000 0.221 68 G HA3 -0.360 3.600 3.960 0.000 0.000 0.221 68 G C 1.398 176.401 174.900 0.170 0.000 1.140 68 G CA 1.537 46.709 45.100 0.120 0.000 0.760 68 G HN 0.788 nan 8.290 nan 0.000 0.583 69 W N 1.074 122.344 121.300 -0.050 0.000 2.408 69 W HA 0.173 4.833 4.660 0.000 0.000 0.311 69 W C 2.225 178.734 176.519 -0.016 0.000 1.190 69 W CA 0.994 58.315 57.345 -0.039 0.000 1.321 69 W CB -0.680 28.653 29.460 -0.211 0.000 1.143 69 W HN 0.135 nan 8.180 nan 0.000 0.501 70 L N 0.465 121.383 121.223 -0.509 0.000 2.056 70 L HA -0.187 4.153 4.340 0.000 0.000 0.207 70 L C 2.605 179.350 176.870 -0.210 0.000 1.078 70 L CA 1.283 55.725 54.840 -0.664 0.000 0.749 70 L CB -0.893 40.723 42.059 -0.738 0.000 0.901 70 L HN 0.022 nan 8.230 nan 0.000 0.433 71 L N -0.628 120.462 121.223 -0.221 0.000 2.240 71 L HA 0.073 4.413 4.340 0.000 0.000 0.211 71 L C 1.155 178.010 176.870 -0.025 0.000 1.106 71 L CA 0.657 55.319 54.840 -0.296 0.000 0.793 71 L CB -0.487 41.069 42.059 -0.838 0.000 0.927 71 L HN 0.496 nan 8.230 nan 0.000 0.446 72 G N 1.326 110.181 108.800 0.092 0.000 2.414 72 G HA2 -0.255 3.705 3.960 0.000 0.000 0.256 72 G HA3 -0.255 3.705 3.960 0.000 0.000 0.256 72 G C -0.029 174.978 174.900 0.178 0.000 1.128 72 G CA -0.093 45.096 45.100 0.149 0.000 0.944 72 G HN 0.354 nan 8.290 nan 0.000 0.500 73 N N 0.529 119.368 118.700 0.233 0.000 2.292 73 N HA 0.066 4.806 4.740 0.000 0.000 0.258 73 N C -0.240 175.279 175.510 0.016 0.000 1.261 73 N CA -0.621 52.457 53.050 0.047 0.000 0.845 73 N CB 0.917 39.465 38.487 0.101 0.000 1.064 73 N HN 0.136 nan 8.380 nan 0.000 0.471 74 P HA -0.148 nan 4.420 nan 0.000 0.217 74 P C 1.365 178.718 177.300 0.088 0.000 1.148 74 P CA 1.433 64.529 63.100 -0.006 0.000 0.834 74 P CB 0.139 31.859 31.700 0.032 0.000 0.783 75 M N -2.312 117.343 119.600 0.090 0.000 2.619 75 M HA -0.030 4.450 4.480 0.000 0.000 0.251 75 M C 0.748 177.111 176.300 0.105 0.000 1.106 75 M CA 0.811 56.174 55.300 0.105 0.000 1.086 75 M CB -1.146 31.500 32.600 0.078 0.000 1.465 75 M HN -0.005 nan 8.290 nan 0.000 0.506 76 c N 0.790 119.468 118.600 0.130 0.000 2.492 76 c HA 0.124 4.694 4.570 0.000 0.000 0.317 76 c C 1.584 175.749 174.090 0.125 0.000 1.347 76 c CA -0.673 55.786 56.329 0.217 0.000 1.759 76 c CB -1.212 41.498 42.510 0.332 0.000 2.127 76 c HN 0.428 nan 8.230 nan 0.000 0.579 77 D N 1.492 121.900 120.400 0.013 0.000 2.221 77 D HA -0.170 4.470 4.640 0.000 0.000 0.204 77 D C 2.080 178.284 176.300 -0.160 0.000 0.982 77 D CA 1.085 55.061 54.000 -0.039 0.000 0.857 77 D CB -0.154 40.631 40.800 -0.024 0.000 0.934 77 D HN 0.683 nan 8.370 nan 0.000 0.475 78 E N -0.358 119.596 120.200 -0.411 0.000 2.273 78 E HA -0.187 4.163 4.350 0.000 0.000 0.198 78 E C 0.653 176.866 176.600 -0.645 0.000 1.002 78 E CA 0.798 56.797 56.400 -0.668 0.000 0.828 78 E CB -0.134 28.927 29.700 -1.065 0.000 0.747 78 E HN 0.317 nan 8.360 nan 0.000 0.491 79 F N -0.506 119.443 119.950 -0.002 0.000 2.684 79 F HA 0.293 4.820 4.527 -0.000 0.000 0.298 79 F C 1.272 177.179 175.800 0.179 0.000 1.120 79 F CA -0.611 57.391 58.000 0.004 0.000 1.332 79 F CB 0.291 39.209 39.000 -0.136 0.000 0.986 79 F HN -0.038 nan 8.300 nan 0.000 0.524 80 I N 0.300 120.979 120.570 0.182 0.000 2.208 80 I HA -0.270 3.900 4.170 0.000 0.000 0.245 80 I C 0.531 176.746 176.117 0.163 0.000 1.097 80 I CA 1.497 62.874 61.300 0.129 0.000 1.363 80 I CB -0.077 37.924 38.000 0.002 0.000 1.051 80 I HN 0.157 nan 8.210 nan 0.000 0.413 81 N N 0.186 118.989 118.700 0.172 0.000 2.707 81 N HA 0.213 4.953 4.740 0.000 0.000 0.249 81 N C -0.311 175.346 175.510 0.245 0.000 1.299 81 N CA -0.072 53.096 53.050 0.197 0.000 0.769 81 N CB 1.478 40.028 38.487 0.106 0.000 1.236 81 N HN -0.022 nan 8.380 nan 0.000 0.524 82 V N -1.200 118.930 119.914 0.361 0.000 4.129 82 V HA 0.467 4.587 4.120 0.000 0.000 0.269 82 V C 0.766 177.113 176.094 0.420 0.000 1.086 82 V CA -0.421 62.076 62.300 0.329 0.000 0.790 82 V CB 0.278 32.260 31.823 0.265 0.000 1.195 82 V HN 0.418 nan 8.190 nan 0.000 0.397 83 E N 0.428 120.295 120.200 -0.556 0.000 2.301 83 E HA 0.382 4.732 4.350 0.000 0.000 0.275 83 E C -1.165 175.346 176.600 -0.148 0.000 1.030 83 E CA -0.715 55.329 56.400 -0.593 0.000 0.852 83 E CB 1.146 30.401 29.700 -0.743 0.000 1.060 83 E HN 0.763 nan 8.360 nan 0.000 0.401 84 W N 2.770 123.965 121.300 -0.174 0.000 2.902 84 W HA 0.492 5.152 4.660 -0.000 0.000 0.346 84 W C 0.249 176.686 176.519 -0.137 0.000 1.139 84 W CA -0.289 56.949 57.345 -0.180 0.000 1.139 84 W CB 0.698 30.032 29.460 -0.209 0.000 1.439 84 W HN 0.427 nan 8.180 nan 0.000 0.558 85 S N 0.061 115.844 115.700 0.138 0.000 2.506 85 S HA 0.301 4.771 4.470 0.000 0.000 0.230 85 S C -0.121 174.679 174.600 0.333 0.000 1.066 85 S CA 0.602 58.888 58.200 0.143 0.000 0.940 85 S CB -0.588 62.704 63.200 0.154 0.000 0.818 85 S HN 0.812 nan 8.310 nan 0.000 0.518 86 Y N -0.631 119.782 120.300 0.187 0.000 2.625 86 Y HA 0.795 5.345 4.550 -0.000 0.000 0.338 86 Y C -1.120 174.767 175.900 -0.023 0.000 1.123 86 Y CA -1.807 56.365 58.100 0.120 0.000 1.046 86 Y CB 0.876 39.345 38.460 0.015 0.000 1.299 86 Y HN -0.011 nan 8.280 nan 0.000 0.464 87 I N 2.588 123.119 120.570 -0.065 0.000 2.437 87 I HA 0.528 4.698 4.170 0.000 0.000 0.298 87 I C -0.900 175.124 176.117 -0.156 0.000 0.984 87 I CA -1.291 59.802 61.300 -0.346 0.000 1.214 87 I CB 1.818 39.569 38.000 -0.413 0.000 1.365 87 I HN 0.435 nan 8.210 nan 0.000 0.469 88 V N 5.486 125.262 119.914 -0.231 0.000 2.448 88 V HA 0.404 4.524 4.120 0.000 0.000 0.295 88 V C -0.310 175.682 176.094 -0.169 0.000 1.025 88 V CA -0.546 61.688 62.300 -0.110 0.000 0.859 88 V CB 1.720 33.515 31.823 -0.047 0.000 0.988 88 V HN 0.733 nan 8.190 nan 0.000 0.431 89 E N 3.701 123.830 120.200 -0.120 0.000 2.272 89 E HA 0.476 4.826 4.350 0.000 0.000 0.269 89 E C -0.884 175.674 176.600 -0.070 0.000 0.877 89 E CA -0.813 55.515 56.400 -0.120 0.000 0.755 89 E CB 2.019 31.647 29.700 -0.119 0.000 1.192 89 E HN 0.601 nan 8.360 nan 0.000 0.422 90 K N 1.302 121.670 120.400 -0.054 0.000 2.149 90 K HA 0.257 4.577 4.320 0.000 0.000 0.245 90 K C 0.840 177.429 176.600 -0.019 0.000 1.024 90 K CA 0.307 56.577 56.287 -0.028 0.000 0.899 90 K CB 0.805 33.296 32.500 -0.015 0.000 1.038 90 K HN 0.586 nan 8.250 nan 0.000 0.496 91 A N 1.945 124.760 122.820 -0.008 0.000 1.898 91 A HA -0.109 4.211 4.320 0.000 0.000 0.216 91 A C 0.528 178.116 177.584 0.005 0.000 1.181 91 A CA 1.283 53.319 52.037 -0.002 0.000 0.620 91 A CB -0.104 18.898 19.000 0.004 0.000 0.819 91 A HN 0.743 nan 8.150 nan 0.000 0.442 92 N N 0.584 119.289 118.700 0.008 0.000 2.790 92 N HA 0.275 5.015 4.740 0.000 0.000 0.256 92 N C -3.071 172.448 175.510 0.016 0.000 1.409 92 N CA -0.902 52.157 53.050 0.015 0.000 0.799 92 N CB 0.967 39.464 38.487 0.016 0.000 1.170 92 N HN 0.077 nan 8.380 nan 0.000 0.507 93 P HA -0.008 nan 4.420 nan 0.000 0.261 93 P C 1.338 178.655 177.300 0.028 0.000 1.183 93 P CA -0.071 63.041 63.100 0.019 0.000 0.761 93 P CB 1.222 32.933 31.700 0.019 0.000 0.785 94 V N 3.129 123.060 119.914 0.029 0.000 2.515 94 V HA -0.177 3.943 4.120 0.000 0.000 0.250 94 V C 0.648 176.765 176.094 0.039 0.000 1.058 94 V CA 1.627 63.945 62.300 0.031 0.000 1.064 94 V CB -0.843 30.997 31.823 0.029 0.000 0.675 94 V HN 0.614 nan 8.190 nan 0.000 0.461 95 N N 0.502 119.231 118.700 0.049 0.000 2.501 95 N HA 0.371 5.111 4.740 0.000 0.000 0.245 95 N C -0.668 174.886 175.510 0.072 0.000 0.974 95 N CA -0.310 52.777 53.050 0.062 0.000 0.941 95 N CB 1.095 39.629 38.487 0.078 0.000 1.122 95 N HN 0.212 nan 8.380 nan 0.000 0.507 96 L N 3.233 124.544 121.223 0.146 0.000 2.583 96 L HA -0.033 4.307 4.340 0.000 0.000 0.280 96 L C 1.734 178.753 176.870 0.248 0.000 1.261 96 L CA -0.588 54.434 54.840 0.303 0.000 1.164 96 L CB -0.791 41.424 42.059 0.260 0.000 1.402 96 L HN 0.859 nan 8.230 nan 0.000 0.443 97 c N 1.230 119.902 118.600 0.120 0.000 2.385 97 c HA -0.268 4.302 4.570 0.000 0.000 0.275 97 c C 1.384 175.515 174.090 0.068 0.000 1.207 97 c CA 0.112 56.442 56.329 0.003 0.000 1.760 97 c CB -1.069 41.352 42.510 -0.149 0.000 2.051 97 c HN 0.595 nan 8.230 nan 0.000 0.467 98 Y N 5.202 125.519 120.300 0.027 0.000 2.436 98 Y HA 0.406 4.956 4.550 -0.000 0.000 0.343 98 Y C -1.779 174.262 175.900 0.236 0.000 1.008 98 Y CA -2.643 55.560 58.100 0.173 0.000 1.241 98 Y CB 0.461 39.087 38.460 0.278 0.000 1.153 98 Y HN 0.284 nan 8.280 nan 0.000 0.521 99 P HA 0.259 nan 4.420 nan 0.000 0.268 99 P C 0.019 177.461 177.300 0.237 0.000 1.208 99 P CA 0.573 63.736 63.100 0.106 0.000 0.777 99 P CB 1.483 33.168 31.700 -0.025 0.000 0.875 100 G N 0.593 109.503 108.800 0.184 0.000 2.512 100 G HA2 0.272 4.232 3.960 0.000 0.000 0.181 100 G HA3 0.272 4.232 3.960 0.000 0.000 0.181 100 G C -1.948 173.021 174.900 0.114 0.000 1.173 100 G CA -0.307 44.896 45.100 0.172 0.000 0.988 100 G HN 0.515 nan 8.290 nan 0.000 0.485 101 D N -0.977 119.482 120.400 0.098 0.000 2.663 101 D HA 0.502 5.142 4.640 0.000 0.000 0.233 101 D C -1.973 174.350 176.300 0.038 0.000 1.240 101 D CA -0.216 53.815 54.000 0.051 0.000 0.774 101 D CB 2.710 43.517 40.800 0.011 0.000 1.443 101 D HN 0.325 nan 8.370 nan 0.000 0.441 102 F N 1.959 121.824 119.950 -0.143 0.000 2.496 102 F HA 0.298 4.825 4.527 0.000 0.000 0.341 102 F C -0.023 175.706 175.800 -0.120 0.000 1.134 102 F CA -0.800 57.094 58.000 -0.176 0.000 0.968 102 F CB 1.079 39.854 39.000 -0.375 0.000 1.205 102 F HN 0.095 nan 8.300 nan 0.000 0.436 103 N N 3.714 122.364 118.700 -0.084 0.000 2.492 103 N HA 0.074 4.814 4.740 0.000 0.000 0.262 103 N C -0.381 175.366 175.510 0.395 0.000 1.202 103 N CA 0.722 53.721 53.050 -0.085 0.000 0.926 103 N CB 0.390 38.491 38.487 -0.643 0.000 1.078 103 N HN 0.586 nan 8.380 nan 0.000 0.454 104 D N 1.447 122.033 120.400 0.310 0.000 2.702 104 D HA -0.273 4.367 4.640 0.000 0.000 0.233 104 D C 0.343 177.000 176.300 0.595 0.000 1.164 104 D CA 0.447 54.701 54.000 0.423 0.000 0.638 104 D CB -1.154 39.862 40.800 0.360 0.000 1.041 104 D HN 0.547 nan 8.370 nan 0.000 0.422 105 Y N 0.639 121.097 120.300 0.263 0.000 2.181 105 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 105 Y C 1.920 177.768 175.900 -0.088 0.000 1.146 105 Y CA 2.112 60.188 58.100 -0.041 0.000 1.164 105 Y CB 0.090 38.442 38.460 -0.181 0.000 0.982 105 Y HN 0.033 nan 8.280 nan 0.000 0.515 106 E N -0.026 120.156 120.200 -0.030 0.000 2.107 106 E HA -0.133 4.217 4.350 0.000 0.000 0.191 106 E C 2.078 178.663 176.600 -0.024 0.000 0.982 106 E CA 1.262 57.585 56.400 -0.128 0.000 0.809 106 E CB -0.211 29.466 29.700 -0.038 0.000 0.756 106 E HN 0.407 nan 8.360 nan 0.000 0.459 107 E N 0.155 120.427 120.200 0.120 0.000 2.153 107 E HA -0.152 4.198 4.350 0.000 0.000 0.194 107 E C 2.015 178.728 176.600 0.187 0.000 0.988 107 E CA 0.523 57.045 56.400 0.203 0.000 0.811 107 E CB -0.087 29.797 29.700 0.306 0.000 0.746 107 E HN 0.195 nan 8.360 nan 0.000 0.466 108 L N 1.268 122.487 121.223 -0.007 0.000 2.072 108 L HA -0.072 4.268 4.340 0.000 0.000 0.205 108 L C 2.044 178.718 176.870 -0.326 0.000 1.079 108 L CA 1.658 56.214 54.840 -0.474 0.000 0.752 108 L CB -0.139 41.285 42.059 -1.059 0.000 0.906 108 L HN -0.138 nan 8.230 nan 0.000 0.436 109 K N -1.402 118.790 120.400 -0.348 0.000 2.097 109 K HA -0.255 4.065 4.320 0.000 0.000 0.206 109 K C 2.149 178.670 176.600 -0.133 0.000 1.049 109 K CA 1.595 57.695 56.287 -0.312 0.000 0.933 109 K CB -0.266 31.972 32.500 -0.437 0.000 0.717 109 K HN 0.494 nan 8.250 nan 0.000 0.442 110 H N 0.222 119.212 119.070 -0.133 0.000 2.357 110 H HA -0.072 4.484 4.556 0.000 0.000 0.301 110 H C 1.753 177.066 175.328 -0.025 0.000 1.082 110 H CA 1.382 57.397 56.048 -0.056 0.000 1.342 110 H CB 0.020 29.772 29.762 -0.016 0.000 1.389 110 H HN -0.012 nan 8.280 nan 0.000 0.511 111 L N 0.092 121.334 121.223 0.031 0.000 2.042 111 L HA -0.170 4.170 4.340 0.000 0.000 0.210 111 L C 2.426 179.271 176.870 -0.041 0.000 1.076 111 L CA 1.272 56.119 54.840 0.012 0.000 0.749 111 L CB -0.550 41.540 42.059 0.052 0.000 0.893 111 L HN 0.384 nan 8.230 nan 0.000 0.432 112 L N -0.922 120.274 121.223 -0.044 0.000 2.191 112 L HA -0.201 4.139 4.340 0.000 0.000 0.212 112 L C 2.562 179.443 176.870 0.018 0.000 1.103 112 L CA 1.288 56.141 54.840 0.022 0.000 0.769 112 L CB -0.552 41.531 42.059 0.040 0.000 0.908 112 L HN 0.478 nan 8.230 nan 0.000 0.438 113 S N -0.678 114.974 115.700 -0.080 0.000 2.469 113 S HA -0.150 4.320 4.470 0.000 0.000 0.238 113 S C 1.806 176.361 174.600 -0.075 0.000 0.998 113 S CA 0.665 58.814 58.200 -0.085 0.000 0.957 113 S CB -0.222 62.864 63.200 -0.189 0.000 0.764 113 S HN 0.402 nan 8.310 nan 0.000 0.514 114 R N 0.132 120.580 120.500 -0.087 0.000 2.432 114 R HA 0.464 4.804 4.340 0.000 0.000 0.260 114 R C -0.360 175.889 176.300 -0.084 0.000 0.935 114 R CA 0.016 56.072 56.100 -0.074 0.000 1.080 114 R CB 0.200 30.460 30.300 -0.067 0.000 1.155 114 R HN 0.471 nan 8.270 nan 0.000 0.531 115 I N 0.107 120.627 120.570 -0.084 0.000 2.433 115 I HA 0.195 4.365 4.170 0.000 0.000 0.292 115 I C 0.405 176.256 176.117 -0.442 0.000 1.001 115 I CA -0.371 60.795 61.300 -0.223 0.000 1.119 115 I CB 2.071 39.908 38.000 -0.270 0.000 1.289 115 I HN -0.043 nan 8.210 nan 0.000 0.438 116 N N 2.223 120.482 118.700 -0.735 0.000 2.227 116 N HA 0.151 4.891 4.740 0.000 0.000 0.196 116 N C -0.385 174.167 175.510 -1.597 0.000 1.142 116 N CA -0.034 52.264 53.050 -1.253 0.000 0.887 116 N CB 0.598 38.702 38.487 -0.639 0.000 1.022 116 N HN 0.499 nan 8.380 nan 0.000 0.500 117 H N -0.468 117.868 119.070 -1.223 0.000 3.154 117 H HA 0.160 4.716 4.556 0.000 0.000 0.330 117 H C -1.546 173.587 175.328 -0.324 0.000 1.033 117 H CA -0.643 54.966 56.048 -0.732 0.000 1.393 117 H CB 0.749 30.306 29.762 -0.341 0.000 1.951 117 H HN -0.158 nan 8.280 nan 0.000 0.466 118 F N 2.178 122.163 119.950 0.057 0.000 2.397 118 F HA 0.243 4.770 4.527 0.000 0.000 0.331 118 F C 0.516 176.205 175.800 -0.186 0.000 1.090 118 F CA -0.483 57.560 58.000 0.071 0.000 1.065 118 F CB 1.448 40.656 39.000 0.347 0.000 1.184 118 F HN 0.462 nan 8.300 nan 0.000 0.499 119 E N 3.334 123.602 120.200 0.114 0.000 2.129 119 E HA 0.164 4.514 4.350 0.000 0.000 0.268 119 E C -0.864 175.803 176.600 0.111 0.000 0.900 119 E CA -0.737 55.694 56.400 0.051 0.000 0.755 119 E CB 1.014 30.710 29.700 -0.006 0.000 1.117 119 E HN 0.512 nan 8.360 nan 0.000 0.410 120 K N 6.272 126.715 120.400 0.071 0.000 2.339 120 K HA 0.222 4.542 4.320 0.000 0.000 0.286 120 K C -0.036 176.546 176.600 -0.030 0.000 1.050 120 K CA -0.230 55.990 56.287 -0.112 0.000 0.956 120 K CB 0.347 32.738 32.500 -0.182 0.000 0.990 120 K HN 0.559 nan 8.250 nan 0.000 0.475 121 I N 0.408 120.961 120.570 -0.028 0.000 2.846 121 I HA 0.352 4.522 4.170 0.000 0.000 0.307 121 I C -0.849 175.302 176.117 0.058 0.000 1.053 121 I CA -1.179 60.149 61.300 0.046 0.000 1.050 121 I CB 1.993 40.004 38.000 0.018 0.000 1.239 121 I HN 0.557 nan 8.210 nan 0.000 0.439 122 Q N 3.593 123.398 119.800 0.008 0.000 2.279 122 Q HA 0.422 4.762 4.340 0.000 0.000 0.256 122 Q C 0.068 175.920 176.000 -0.247 0.000 0.937 122 Q CA -0.328 55.307 55.803 -0.281 0.000 0.933 122 Q CB 1.409 29.942 28.738 -0.342 0.000 1.189 122 Q HN 0.862 nan 8.270 nan 0.000 0.417 123 I N 1.090 121.459 120.570 -0.336 0.000 4.244 123 I HA 0.371 4.541 4.170 0.000 0.000 0.318 123 I C 0.025 175.998 176.117 -0.241 0.000 1.282 123 I CA -0.146 60.905 61.300 -0.415 0.000 1.276 123 I CB 0.613 38.078 38.000 -0.892 0.000 1.183 123 I HN 0.381 nan 8.210 nan 0.000 0.431 124 I N 0.814 121.248 120.570 -0.226 0.000 3.145 124 I HA 0.280 4.449 4.170 0.000 0.000 0.313 124 I C 1.430 177.409 176.117 -0.231 0.000 1.122 124 I CA -0.241 60.941 61.300 -0.196 0.000 0.987 124 I CB 2.086 40.011 38.000 -0.125 0.000 1.236 124 I HN 0.266 nan 8.210 nan 0.000 0.453 125 S N 0.796 116.510 115.700 0.024 0.000 2.494 125 S HA -0.339 4.131 4.470 0.000 0.000 0.289 125 S C 1.350 175.933 174.600 -0.028 0.000 1.365 125 S CA 1.921 60.131 58.200 0.015 0.000 1.360 125 S CB -2.026 61.169 63.200 -0.009 0.000 1.734 125 S HN 0.942 nan 8.310 nan 0.000 0.788 126 S N -1.019 114.589 115.700 -0.154 0.000 2.603 126 S HA 0.185 4.655 4.470 0.000 0.000 0.220 126 S C 0.097 174.536 174.600 -0.267 0.000 0.967 126 S CA -0.237 57.811 58.200 -0.254 0.000 0.920 126 S CB -0.791 62.180 63.200 -0.382 0.000 0.773 126 S HN 0.715 nan 8.310 nan 0.000 0.529 127 W N 3.423 124.715 121.300 -0.013 0.000 2.226 127 W HA 0.411 5.071 4.660 -0.000 0.000 0.379 127 W C 1.513 178.049 176.519 0.029 0.000 0.923 127 W CA -0.474 56.877 57.345 0.010 0.000 1.524 127 W CB 0.312 29.768 29.460 -0.007 0.000 1.552 127 W HN 0.355 nan 8.180 nan 0.000 0.337 128 S N -0.109 115.710 115.700 0.198 0.000 2.348 128 S HA -0.170 4.300 4.470 0.000 0.000 0.219 128 S C 1.766 176.418 174.600 0.086 0.000 1.033 128 S CA 1.145 59.408 58.200 0.106 0.000 0.974 128 S CB -0.661 62.567 63.200 0.047 0.000 0.868 128 S HN 0.366 nan 8.310 nan 0.000 0.459 129 S N 0.786 116.539 115.700 0.089 0.000 2.660 129 S HA 0.301 4.771 4.470 0.000 0.000 0.227 129 S C -0.388 173.951 174.600 -0.436 0.000 0.948 129 S CA -0.731 57.398 58.200 -0.118 0.000 0.948 129 S CB -0.572 62.533 63.200 -0.158 0.000 0.779 129 S HN 0.635 nan 8.310 nan 0.000 0.487 130 H N 0.486 119.541 119.070 -0.025 0.000 2.851 130 H HA 0.477 5.033 4.556 0.000 0.000 0.372 130 H C -0.910 174.380 175.328 -0.065 0.000 1.158 130 H CA -0.803 55.171 56.048 -0.123 0.000 1.159 130 H CB 0.880 30.475 29.762 -0.278 0.000 1.757 130 H HN 0.113 nan 8.280 nan 0.000 0.546 131 E N 1.355 121.568 120.200 0.021 0.000 2.324 131 E HA 0.302 4.652 4.350 0.000 0.000 0.271 131 E C -0.153 176.415 176.600 -0.053 0.000 1.028 131 E CA -0.242 56.147 56.400 -0.018 0.000 0.890 131 E CB 1.218 30.882 29.700 -0.060 0.000 1.004 131 E HN 0.703 nan 8.360 nan 0.000 0.431 132 A N 4.806 127.608 122.820 -0.030 0.000 2.842 132 A HA 0.194 4.514 4.320 0.000 0.000 0.298 132 A C 1.035 178.589 177.584 -0.051 0.000 1.293 132 A CA -0.379 51.623 52.037 -0.057 0.000 0.959 132 A CB -0.448 18.591 19.000 0.065 0.000 1.119 132 A HN 0.750 nan 8.150 nan 0.000 0.564 133 L N -1.750 119.374 121.223 -0.166 0.000 4.552 133 L HA -0.291 4.049 4.340 0.000 0.000 0.443 133 L C 1.236 177.851 176.870 -0.424 0.000 1.104 133 L CA 0.885 55.580 54.840 -0.242 0.000 0.959 133 L CB -1.545 40.371 42.059 -0.238 0.000 1.818 133 L HN 0.630 nan 8.230 nan 0.000 1.030 134 G N 0.472 109.011 108.800 -0.435 0.000 3.515 134 G HA2 0.463 4.423 3.960 0.000 0.000 0.288 134 G HA3 0.463 4.423 3.960 0.000 0.000 0.288 134 G C -0.340 174.268 174.900 -0.486 0.000 1.012 134 G CA -0.038 44.620 45.100 -0.738 0.000 1.689 134 G HN 0.006 nan 8.290 nan 0.000 0.572 135 V N 0.195 119.842 119.914 -0.445 0.000 3.159 135 V HA 0.886 5.006 4.120 0.000 0.000 0.308 135 V C -0.665 175.473 176.094 0.074 0.000 1.190 135 V CA -0.581 61.687 62.300 -0.053 0.000 1.037 135 V CB 2.682 34.484 31.823 -0.036 0.000 1.060 135 V HN 0.638 nan 8.190 nan 0.000 0.437 136 S N 0.373 116.224 115.700 0.252 0.000 2.535 136 S HA 0.320 4.790 4.470 0.000 0.000 0.272 136 S C 0.835 175.572 174.600 0.228 0.000 1.149 136 S CA 0.209 58.597 58.200 0.314 0.000 0.888 136 S CB 1.796 65.364 63.200 0.612 0.000 1.110 136 S HN 1.458 nan 8.310 nan 0.000 0.463 137 S N 3.195 118.996 115.700 0.169 0.000 2.419 137 S HA -0.027 4.443 4.470 0.000 0.000 0.233 137 S C 1.968 176.633 174.600 0.109 0.000 1.016 137 S CA 1.079 59.347 58.200 0.113 0.000 0.974 137 S CB -0.763 62.485 63.200 0.080 0.000 0.786 137 S HN 1.312 nan 8.310 nan 0.000 0.492 138 A N -0.048 122.856 122.820 0.141 0.000 2.125 138 A HA 0.103 4.423 4.320 0.000 0.000 0.219 138 A C 1.330 178.963 177.584 0.082 0.000 1.156 138 A CA 0.913 53.004 52.037 0.091 0.000 0.671 138 A CB -0.866 18.164 19.000 0.050 0.000 0.794 138 A HN 0.674 nan 8.150 nan 0.000 0.459 139 c N 1.324 119.994 118.600 0.116 0.000 3.075 139 c HA 0.358 4.928 4.570 0.000 0.000 0.262 139 c C -2.588 171.549 174.090 0.078 0.000 1.371 139 c CA -1.685 54.666 56.329 0.037 0.000 1.594 139 c CB -0.015 42.471 42.510 -0.040 0.000 1.849 139 c HN 0.387 nan 8.230 nan 0.000 0.475 140 P HA 0.018 nan 4.420 nan 0.000 0.271 140 P C -0.311 177.071 177.300 0.136 0.000 1.216 140 P CA 0.402 63.556 63.100 0.090 0.000 0.771 140 P CB 1.253 32.983 31.700 0.050 0.000 0.864 141 Y N 3.854 124.163 120.300 0.015 0.000 2.265 141 Y HA 0.104 4.654 4.550 -0.000 0.000 0.290 141 Y C 0.808 176.712 175.900 0.007 0.000 1.137 141 Y CA 1.150 59.256 58.100 0.010 0.000 1.147 141 Y CB 0.400 38.870 38.460 0.017 0.000 1.104 141 Y HN 0.440 nan 8.280 nan 0.000 0.514 142 Q N -0.276 119.367 119.800 -0.260 0.000 3.891 142 Q HA 0.479 4.819 4.340 0.000 0.000 0.190 142 Q C 0.255 176.180 176.000 -0.125 0.000 0.886 142 Q CA -0.107 55.511 55.803 -0.308 0.000 0.747 142 Q CB 0.939 29.339 28.738 -0.563 0.000 1.476 142 Q HN 0.608 nan 8.270 nan 0.000 0.452 143 G N 1.217 109.984 108.800 -0.056 0.000 3.594 143 G HA2 -0.423 3.537 3.960 0.000 0.000 0.285 143 G HA3 -0.423 3.537 3.960 0.000 0.000 0.285 143 G C 0.333 175.245 174.900 0.019 0.000 1.551 143 G CA 0.365 45.455 45.100 -0.016 0.000 1.061 143 G HN 1.196 nan 8.290 nan 0.000 0.624 144 K N 0.905 121.324 120.400 0.031 0.000 2.359 144 K HA 0.395 4.715 4.320 0.000 0.000 0.256 144 K C 1.056 177.712 176.600 0.092 0.000 1.194 144 K CA 1.837 58.161 56.287 0.062 0.000 1.234 144 K CB -1.398 31.151 32.500 0.081 0.000 0.776 144 K HN 2.284 nan 8.250 nan 0.000 0.504 145 S N 1.319 117.066 115.700 0.079 0.000 2.549 145 S HA 0.472 4.942 4.470 0.000 0.000 0.283 145 S C 0.560 175.235 174.600 0.125 0.000 1.320 145 S CA 0.122 58.382 58.200 0.100 0.000 1.058 145 S CB 1.509 64.760 63.200 0.086 0.000 0.882 145 S HN 1.082 nan 8.310 nan 0.000 0.498 146 S N 1.668 117.464 115.700 0.160 0.000 3.379 146 S HA 0.893 5.363 4.470 0.000 0.000 0.273 146 S C -1.574 173.202 174.600 0.295 0.000 1.027 146 S CA -0.676 57.633 58.200 0.182 0.000 1.098 146 S CB 0.627 63.920 63.200 0.155 0.000 1.317 146 S HN 0.843 nan 8.310 nan 0.000 0.715 147 F N -0.218 119.743 119.950 0.018 0.000 2.807 147 F HA 0.479 5.006 4.527 0.000 0.000 0.316 147 F C -1.713 174.060 175.800 -0.045 0.000 1.162 147 F CA -1.514 56.479 58.000 -0.011 0.000 0.910 147 F CB 0.495 39.581 39.000 0.142 0.000 1.314 147 F HN 0.589 nan 8.300 nan 0.000 0.454 148 F N 4.344 123.882 119.950 -0.686 0.000 2.579 148 F HA 0.032 4.559 4.527 -0.000 0.000 0.397 148 F C 1.689 177.442 175.800 -0.079 0.000 1.027 148 F CA 0.481 58.224 58.000 -0.429 0.000 1.217 148 F CB 0.343 38.963 39.000 -0.633 0.000 0.986 148 F HN 0.331 nan 8.300 nan 0.000 0.551 149 R N 1.890 122.467 120.500 0.129 0.000 2.189 149 R HA -0.074 4.266 4.340 0.000 0.000 0.218 149 R C 1.012 177.423 176.300 0.186 0.000 1.074 149 R CA 0.760 56.937 56.100 0.128 0.000 0.991 149 R CB -0.098 30.225 30.300 0.039 0.000 0.883 149 R HN 0.599 nan 8.270 nan 0.000 0.457 150 N N 0.517 119.313 118.700 0.160 0.000 2.280 150 N HA 0.011 4.751 4.740 0.000 0.000 0.192 150 N C 0.183 175.787 175.510 0.156 0.000 1.109 150 N CA 0.361 53.521 53.050 0.184 0.000 0.855 150 N CB 0.979 39.508 38.487 0.071 0.000 0.974 150 N HN 0.032 nan 8.380 nan 0.000 0.482 151 V N -2.635 117.383 119.914 0.174 0.000 3.007 151 V HA 0.619 4.739 4.120 0.000 0.000 0.311 151 V C -0.243 176.002 176.094 0.253 0.000 1.120 151 V CA -0.999 61.397 62.300 0.161 0.000 0.980 151 V CB 2.142 34.056 31.823 0.152 0.000 1.033 151 V HN -0.304 nan 8.190 nan 0.000 0.429 152 V N 2.637 122.620 119.914 0.114 0.000 2.427 152 V HA 0.341 4.461 4.120 0.000 0.000 0.286 152 V C -0.599 175.512 176.094 0.029 0.000 1.034 152 V CA -0.269 62.081 62.300 0.083 0.000 0.893 152 V CB 1.643 33.435 31.823 -0.052 0.000 0.982 152 V HN 1.020 nan 8.190 nan 0.000 0.452 153 W N 7.161 128.321 121.300 -0.233 0.000 2.247 153 W HA 0.483 5.143 4.660 -0.000 0.000 0.394 153 W C -0.512 175.827 176.519 -0.300 0.000 0.939 153 W CA -1.490 55.623 57.345 -0.387 0.000 1.548 153 W CB -0.227 28.733 29.460 -0.834 0.000 1.610 153 W HN 0.451 nan 8.180 nan 0.000 0.336 154 L N 6.710 127.932 121.223 -0.001 0.000 2.439 154 L HA 0.374 4.714 4.340 0.000 0.000 0.269 154 L C 0.506 177.480 176.870 0.174 0.000 1.179 154 L CA -0.085 54.686 54.840 -0.115 0.000 0.828 154 L CB 0.501 42.320 42.059 -0.401 0.000 1.106 154 L HN 0.181 nan 8.230 nan 0.000 0.467 155 I N 0.991 121.636 120.570 0.126 0.000 3.102 155 I HA 0.217 4.387 4.170 0.000 0.000 0.310 155 I C -0.668 175.588 176.117 0.233 0.000 1.246 155 I CA -1.066 60.334 61.300 0.167 0.000 0.979 155 I CB 2.669 40.534 38.000 -0.224 0.000 1.267 155 I HN 0.584 nan 8.210 nan 0.000 0.451 156 K N 3.004 123.552 120.400 0.247 0.000 2.448 156 K HA 0.212 4.532 4.320 0.000 0.000 0.278 156 K C -0.784 175.833 176.600 0.030 0.000 1.009 156 K CA -0.173 56.243 56.287 0.216 0.000 0.995 156 K CB 1.072 33.673 32.500 0.169 0.000 0.917 156 K HN 0.429 nan 8.250 nan 0.000 0.481 157 K N 2.774 123.153 120.400 -0.034 0.000 2.207 157 K HA 0.091 4.411 4.320 0.000 0.000 0.255 157 K C -0.349 176.217 176.600 -0.056 0.000 0.941 157 K CA -0.554 55.694 56.287 -0.064 0.000 0.825 157 K CB 0.871 33.310 32.500 -0.102 0.000 1.119 157 K HN 0.895 nan 8.250 nan 0.000 0.430 158 N N 0.626 119.300 118.700 -0.043 0.000 1.191 158 N HA -0.252 4.488 4.740 0.000 0.000 0.120 158 N C -0.021 175.475 175.510 -0.023 0.000 0.826 158 N CA 1.764 54.794 53.050 -0.032 0.000 0.876 158 N CB -1.240 37.227 38.487 -0.034 0.000 1.050 158 N HN 0.494 nan 8.380 nan 0.000 0.603 159 S N -0.690 115.002 115.700 -0.013 0.000 2.605 159 S HA 0.217 4.687 4.470 0.000 0.000 0.217 159 S C 0.099 174.712 174.600 0.021 0.000 0.958 159 S CA 0.835 59.034 58.200 -0.001 0.000 0.919 159 S CB -0.439 62.761 63.200 -0.000 0.000 0.780 159 S HN 0.756 nan 8.310 nan 0.000 0.507 160 T N -1.954 112.613 114.554 0.022 0.000 2.887 160 T HA 0.602 4.952 4.350 0.000 0.000 0.292 160 T C -1.272 173.482 174.700 0.090 0.000 1.087 160 T CA -0.701 61.431 62.100 0.054 0.000 1.009 160 T CB 1.629 70.507 68.868 0.017 0.000 1.203 160 T HN 0.056 nan 8.240 nan 0.000 0.518 161 Y N 1.588 121.881 120.300 -0.012 0.000 2.609 161 Y HA 0.435 4.985 4.550 -0.000 0.000 0.350 161 Y C -2.768 173.164 175.900 0.053 0.000 1.050 161 Y CA -2.136 55.978 58.100 0.023 0.000 1.290 161 Y CB 1.253 39.798 38.460 0.141 0.000 1.094 161 Y HN 0.544 nan 8.280 nan 0.000 0.583 162 P HA 0.042 nan 4.420 nan 0.000 0.268 162 P C -0.268 177.157 177.300 0.208 0.000 1.208 162 P CA 0.208 63.344 63.100 0.060 0.000 0.777 162 P CB 0.685 32.358 31.700 -0.045 0.000 0.875 163 T N 3.169 117.823 114.554 0.167 0.000 2.829 163 T HA 0.114 4.464 4.350 0.000 0.000 0.293 163 T C 0.749 175.529 174.700 0.134 0.000 0.970 163 T CA 0.261 62.448 62.100 0.145 0.000 1.168 163 T CB -0.571 68.365 68.868 0.115 0.000 0.911 163 T HN 0.186 nan 8.240 nan 0.000 0.535 164 I N 4.062 124.686 120.570 0.091 0.000 2.474 164 I HA 0.229 4.399 4.170 0.000 0.000 0.287 164 I C 0.774 176.922 176.117 0.052 0.000 1.048 164 I CA 0.044 61.389 61.300 0.075 0.000 1.383 164 I CB 0.636 38.628 38.000 -0.014 0.000 1.412 164 I HN 0.420 nan 8.210 nan 0.000 0.531 165 K N 6.700 127.149 120.400 0.082 0.000 2.675 165 K HA 0.427 4.747 4.320 0.000 0.000 0.224 165 K C -0.942 175.701 176.600 0.072 0.000 1.003 165 K CA -0.744 55.578 56.287 0.058 0.000 1.034 165 K CB 1.267 33.793 32.500 0.043 0.000 1.218 165 K HN 0.422 nan 8.250 nan 0.000 0.507 166 R N 1.141 121.710 120.500 0.115 0.000 2.750 166 R HA 0.512 4.852 4.340 0.000 0.000 0.281 166 R C -0.797 175.611 176.300 0.180 0.000 0.972 166 R CA -0.571 55.603 56.100 0.123 0.000 0.912 166 R CB 2.227 32.619 30.300 0.154 0.000 1.187 166 R HN 0.729 nan 8.270 nan 0.000 0.464 167 S N 1.174 116.952 115.700 0.130 0.000 2.533 167 S HA 0.431 4.901 4.470 0.000 0.000 0.271 167 S C -1.608 173.087 174.600 0.157 0.000 1.143 167 S CA -0.863 57.422 58.200 0.141 0.000 0.891 167 S CB 1.712 64.931 63.200 0.031 0.000 1.105 167 S HN 0.561 nan 8.310 nan 0.000 0.468 168 Y N 2.900 123.241 120.300 0.069 0.000 2.377 168 Y HA 0.662 5.212 4.550 -0.000 0.000 0.339 168 Y C -0.608 175.308 175.900 0.027 0.000 1.011 168 Y CA -0.721 57.410 58.100 0.051 0.000 1.093 168 Y CB 1.563 40.079 38.460 0.093 0.000 1.201 168 Y HN 0.912 nan 8.280 nan 0.000 0.455 169 N N 4.326 122.498 118.700 -0.880 0.000 2.362 169 N HA 0.132 4.872 4.740 0.000 0.000 0.298 169 N C -1.536 173.436 175.510 -0.897 0.000 1.048 169 N CA -0.385 52.296 53.050 -0.615 0.000 0.858 169 N CB 1.239 39.519 38.487 -0.345 0.000 1.218 169 N HN 0.792 nan 8.380 nan 0.000 0.488 170 N N 2.127 120.614 118.700 -0.354 0.000 2.968 170 N HA 0.026 4.766 4.740 0.000 0.000 0.271 170 N C 0.663 176.131 175.510 -0.069 0.000 1.174 170 N CA -0.100 52.888 53.050 -0.102 0.000 1.096 170 N CB -0.068 38.481 38.487 0.104 0.000 1.403 170 N HN 0.620 nan 8.380 nan 0.000 0.522 171 T N -1.454 113.035 114.554 -0.108 0.000 3.113 171 T HA 0.049 4.399 4.350 0.000 0.000 0.263 171 T C 0.865 175.576 174.700 0.019 0.000 1.143 171 T CA 0.127 62.200 62.100 -0.045 0.000 1.090 171 T CB -0.020 68.814 68.868 -0.055 0.000 0.922 171 T HN 0.208 nan 8.240 nan 0.000 0.521 172 N N 1.907 120.646 118.700 0.064 0.000 2.263 172 N HA 0.124 4.864 4.740 0.000 0.000 0.239 172 N C 0.963 176.512 175.510 0.065 0.000 1.317 172 N CA -0.092 53.006 53.050 0.080 0.000 0.909 172 N CB 0.434 38.992 38.487 0.120 0.000 1.171 172 N HN 0.432 nan 8.380 nan 0.000 0.492 173 Q N -0.609 119.230 119.800 0.065 0.000 2.319 173 Q HA 0.056 4.396 4.340 0.000 0.000 0.209 173 Q C -0.353 175.686 176.000 0.065 0.000 0.884 173 Q CA 0.329 56.165 55.803 0.055 0.000 0.938 173 Q CB 0.523 29.289 28.738 0.046 0.000 1.098 173 Q HN 0.553 nan 8.270 nan 0.000 0.517 174 E N 0.557 120.806 120.200 0.083 0.000 2.277 174 E HA 0.264 4.614 4.350 0.000 0.000 0.266 174 E C -0.995 175.676 176.600 0.119 0.000 0.901 174 E CA -0.762 55.694 56.400 0.092 0.000 0.782 174 E CB 1.168 30.923 29.700 0.091 0.000 1.228 174 E HN -0.127 nan 8.360 nan 0.000 0.424 175 D N 1.146 121.622 120.400 0.126 0.000 2.478 175 D HA 0.091 4.731 4.640 0.000 0.000 0.234 175 D C -0.315 176.100 176.300 0.192 0.000 1.154 175 D CA 0.366 54.459 54.000 0.155 0.000 0.874 175 D CB 0.732 41.626 40.800 0.157 0.000 1.198 175 D HN 0.281 nan 8.370 nan 0.000 0.455 176 L N 2.657 124.006 121.223 0.211 0.000 2.356 176 L HA 0.265 4.605 4.340 0.000 0.000 0.277 176 L C -1.126 175.893 176.870 0.248 0.000 0.996 176 L CA -1.096 53.878 54.840 0.224 0.000 0.822 176 L CB 1.622 43.817 42.059 0.226 0.000 1.256 176 L HN 0.180 nan 8.230 nan 0.000 0.413 177 L N 6.662 128.025 121.223 0.234 0.000 2.283 177 L HA 0.388 4.728 4.340 0.000 0.000 0.287 177 L C -0.836 176.188 176.870 0.258 0.000 1.073 177 L CA 0.161 55.142 54.840 0.235 0.000 0.822 177 L CB 1.123 43.227 42.059 0.076 0.000 1.186 177 L HN 0.296 nan 8.230 nan 0.000 0.436 178 V N 6.630 126.761 119.914 0.361 0.000 2.435 178 V HA 0.489 4.609 4.120 0.000 0.000 0.290 178 V C 0.051 176.456 176.094 0.518 0.000 1.030 178 V CA -0.586 61.967 62.300 0.422 0.000 0.881 178 V CB 1.551 33.673 31.823 0.500 0.000 0.983 178 V HN 0.603 nan 8.190 nan 0.000 0.445 179 L N 4.696 126.173 121.223 0.422 0.000 2.346 179 L HA 0.827 5.167 4.340 0.000 0.000 0.274 179 L C -0.559 176.592 176.870 0.468 0.000 1.007 179 L CA -0.126 54.884 54.840 0.284 0.000 0.818 179 L CB 1.855 43.966 42.059 0.087 0.000 1.284 179 L HN 0.910 nan 8.230 nan 0.000 0.424 180 W N 1.359 122.806 121.300 0.244 0.000 2.874 180 W HA 0.901 5.561 4.660 -0.000 0.000 0.403 180 W C -0.788 175.891 176.519 0.268 0.000 1.144 180 W CA -0.910 56.557 57.345 0.205 0.000 1.175 180 W CB 0.979 30.616 29.460 0.295 0.000 1.483 180 W HN 0.648 nan 8.180 nan 0.000 0.591 181 G N 0.244 109.232 108.800 0.313 0.000 2.649 181 G HA2 0.641 4.601 3.960 0.000 0.000 0.290 181 G HA3 0.641 4.601 3.960 0.000 0.000 0.290 181 G C -2.482 172.431 174.900 0.022 0.000 1.426 181 G CA -0.987 44.098 45.100 -0.025 0.000 0.794 181 G HN 1.098 nan 8.290 nan 0.000 0.483 182 I N -0.563 119.907 120.570 -0.167 0.000 2.608 182 I HA 0.521 4.691 4.170 0.000 0.000 0.295 182 I C -0.779 175.104 176.117 -0.389 0.000 1.049 182 I CA -1.049 60.122 61.300 -0.215 0.000 1.063 182 I CB 2.269 40.142 38.000 -0.211 0.000 1.248 182 I HN 0.658 nan 8.210 nan 0.000 0.424 183 H N 6.484 125.288 119.070 -0.443 0.000 2.552 183 H HA 0.338 4.894 4.556 0.000 0.000 0.311 183 H C -1.146 173.998 175.328 -0.308 0.000 1.071 183 H CA -0.687 55.132 56.048 -0.381 0.000 1.307 183 H CB 0.666 30.285 29.762 -0.238 0.000 1.416 183 H HN 0.567 nan 8.280 nan 0.000 0.464 184 H N 6.883 125.740 119.070 -0.355 0.000 2.641 184 H HA 0.208 4.764 4.556 -0.000 0.000 0.295 184 H C -2.311 172.737 175.328 -0.468 0.000 1.070 184 H CA -1.981 53.887 56.048 -0.300 0.000 1.257 184 H CB 1.250 30.945 29.762 -0.112 0.000 1.393 184 H HN 0.572 nan 8.280 nan 0.000 0.464 185 P HA 0.179 nan 4.420 nan 0.000 0.279 185 P C 0.460 177.768 177.300 0.013 0.000 1.276 185 P CA -0.575 62.422 63.100 -0.172 0.000 0.801 185 P CB 1.458 33.158 31.700 0.001 0.000 1.127 186 N N -0.401 118.346 118.700 0.078 0.000 2.142 186 N HA -0.073 4.667 4.740 0.000 0.000 0.186 186 N C -0.135 175.407 175.510 0.053 0.000 1.023 186 N CA 1.212 54.304 53.050 0.070 0.000 0.852 186 N CB -0.204 38.334 38.487 0.084 0.000 0.998 186 N HN 0.617 nan 8.380 nan 0.000 0.424 187 D N -2.651 117.784 120.400 0.059 0.000 2.665 187 D HA 0.387 5.027 4.640 0.000 0.000 0.287 187 D C -0.035 176.297 176.300 0.053 0.000 1.266 187 D CA -0.620 53.409 54.000 0.048 0.000 0.830 187 D CB 0.508 41.332 40.800 0.042 0.000 1.356 187 D HN -0.076 nan 8.370 nan 0.000 0.437 188 A N 0.211 123.057 122.820 0.044 0.000 1.978 188 A HA 0.123 4.443 4.320 0.000 0.000 0.220 188 A C 2.124 179.735 177.584 0.044 0.000 1.170 188 A CA 2.622 54.686 52.037 0.045 0.000 0.636 188 A CB -1.288 17.733 19.000 0.035 0.000 0.810 188 A HN 0.787 nan 8.150 nan 0.000 0.448 189 A N -0.292 122.551 122.820 0.038 0.000 1.865 189 A HA -0.245 4.075 4.320 0.000 0.000 0.217 189 A C 2.073 179.675 177.584 0.030 0.000 1.191 189 A CA 1.907 53.961 52.037 0.030 0.000 0.623 189 A CB -0.630 18.386 19.000 0.026 0.000 0.826 189 A HN 0.655 nan 8.150 nan 0.000 0.444 190 E N -0.950 119.279 120.200 0.048 0.000 2.150 190 E HA -0.265 4.085 4.350 0.000 0.000 0.193 190 E C 2.167 178.800 176.600 0.055 0.000 0.985 190 E CA 1.313 57.746 56.400 0.054 0.000 0.814 190 E CB -0.091 29.674 29.700 0.108 0.000 0.752 190 E HN 0.657 nan 8.360 nan 0.000 0.466 191 Q N 0.226 120.085 119.800 0.097 0.000 2.050 191 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 191 Q C 2.078 178.147 176.000 0.114 0.000 0.980 191 Q CA 2.526 58.430 55.803 0.168 0.000 0.840 191 Q CB -0.784 28.040 28.738 0.144 0.000 0.898 191 Q HN 0.161 nan 8.270 nan 0.000 0.424 192 T N -0.388 114.201 114.554 0.057 0.000 2.851 192 T HA -0.084 4.266 4.350 0.000 0.000 0.262 192 T C 1.590 176.280 174.700 -0.016 0.000 1.043 192 T CA 1.382 63.502 62.100 0.034 0.000 1.140 192 T CB -0.294 68.593 68.868 0.031 0.000 0.872 192 T HN 0.441 nan 8.240 nan 0.000 0.446 193 K N 0.185 120.563 120.400 -0.036 0.000 2.107 193 K HA -0.133 4.187 4.320 0.000 0.000 0.211 193 K C 1.953 178.456 176.600 -0.162 0.000 1.049 193 K CA 1.677 57.918 56.287 -0.076 0.000 0.927 193 K CB -0.225 32.235 32.500 -0.066 0.000 0.714 193 K HN 0.391 nan 8.250 nan 0.000 0.452 194 L N -1.400 119.644 121.223 -0.298 0.000 2.463 194 L HA 0.032 4.372 4.340 0.000 0.000 0.219 194 L C 0.945 177.444 176.870 -0.618 0.000 1.088 194 L CA 0.318 54.795 54.840 -0.605 0.000 0.849 194 L CB 0.245 41.678 42.059 -1.043 0.000 1.012 194 L HN 0.186 nan 8.230 nan 0.000 0.468 195 Y N -2.052 118.230 120.300 -0.031 0.000 2.666 195 Y HA 0.142 4.692 4.550 -0.000 0.000 0.260 195 Y C 1.605 177.469 175.900 -0.059 0.000 1.089 195 Y CA -0.084 57.946 58.100 -0.116 0.000 1.246 195 Y CB 0.477 38.752 38.460 -0.308 0.000 1.353 195 Y HN 0.025 nan 8.280 nan 0.000 0.558 196 Q N 1.304 121.154 119.800 0.085 0.000 1.914 196 Q HA -0.367 3.973 4.340 0.000 0.000 0.171 196 Q C -0.697 175.344 176.000 0.068 0.000 2.928 196 Q CA 2.189 58.033 55.803 0.068 0.000 0.246 196 Q CB -1.538 27.247 28.738 0.079 0.000 0.256 196 Q HN 0.677 nan 8.270 nan 0.000 0.386 197 N N 2.875 121.616 118.700 0.068 0.000 2.468 197 N HA 0.061 4.801 4.740 0.000 0.000 0.265 197 N C -2.029 173.505 175.510 0.040 0.000 1.199 197 N CA -0.334 52.744 53.050 0.046 0.000 0.928 197 N CB 0.933 39.435 38.487 0.026 0.000 1.059 197 N HN 0.356 nan 8.380 nan 0.000 0.467 198 P HA -0.005 nan 4.420 nan 0.000 0.230 198 P C -0.299 177.023 177.300 0.037 0.000 1.168 198 P CA 0.825 63.951 63.100 0.043 0.000 0.793 198 P CB 0.505 32.228 31.700 0.039 0.000 0.851 199 T N 0.851 115.428 114.554 0.038 0.000 2.864 199 T HA 0.436 4.786 4.350 0.000 0.000 0.310 199 T C -0.005 174.736 174.700 0.069 0.000 1.040 199 T CA -0.338 61.790 62.100 0.048 0.000 0.977 199 T CB 1.239 70.136 68.868 0.049 0.000 0.976 199 T HN 0.132 nan 8.240 nan 0.000 0.459 200 T N 0.537 115.116 114.554 0.042 0.000 2.858 200 T HA 0.892 5.242 4.350 0.000 0.000 0.285 200 T C -1.186 173.571 174.700 0.094 0.000 1.052 200 T CA -0.960 61.140 62.100 0.001 0.000 1.009 200 T CB 1.790 70.536 68.868 -0.203 0.000 1.241 200 T HN 0.667 nan 8.240 nan 0.000 0.542 201 Y N -1.778 118.456 120.300 -0.111 0.000 2.687 201 Y HA 0.726 5.276 4.550 0.000 0.000 0.338 201 Y C -2.341 173.479 175.900 -0.133 0.000 1.189 201 Y CA -1.748 56.289 58.100 -0.104 0.000 1.097 201 Y CB 0.724 39.135 38.460 -0.081 0.000 1.342 201 Y HN 0.729 nan 8.280 nan 0.000 0.461 202 I N 3.162 123.682 120.570 -0.083 0.000 2.447 202 I HA 0.546 4.716 4.170 0.000 0.000 0.287 202 I C -0.645 175.456 176.117 -0.027 0.000 1.023 202 I CA -0.760 60.427 61.300 -0.188 0.000 1.083 202 I CB 2.257 40.164 38.000 -0.155 0.000 1.245 202 I HN 0.744 nan 8.210 nan 0.000 0.434 203 S N 6.405 122.098 115.700 -0.012 0.000 2.472 203 S HA 0.874 5.344 4.470 0.000 0.000 0.303 203 S C -0.795 173.694 174.600 -0.185 0.000 1.099 203 S CA -0.505 57.675 58.200 -0.033 0.000 1.077 203 S CB 1.720 64.945 63.200 0.041 0.000 1.031 203 S HN 0.327 nan 8.310 nan 0.000 0.487 204 V N 2.147 121.911 119.914 -0.250 0.000 2.686 204 V HA 0.888 5.008 4.120 0.000 0.000 0.306 204 V C 0.445 176.330 176.094 -0.349 0.000 1.065 204 V CA -0.377 61.629 62.300 -0.490 0.000 0.894 204 V CB 1.611 33.023 31.823 -0.685 0.000 1.004 204 V HN 1.228 nan 8.190 nan 0.000 0.424 205 G N 1.679 110.249 108.800 -0.383 0.000 2.682 205 G HA2 0.755 4.715 3.960 0.000 0.000 0.300 205 G HA3 0.755 4.715 3.960 0.000 0.000 0.300 205 G C -0.919 173.856 174.900 -0.209 0.000 1.391 205 G CA -0.346 44.617 45.100 -0.229 0.000 0.990 205 G HN 0.639 nan 8.290 nan 0.000 0.501 206 T N -0.399 114.080 114.554 -0.125 0.000 2.626 206 T HA 0.426 4.776 4.350 0.000 0.000 0.279 206 T C 1.854 176.524 174.700 -0.050 0.000 0.983 206 T CA 0.225 62.276 62.100 -0.081 0.000 1.059 206 T CB 1.099 69.941 68.868 -0.043 0.000 1.396 206 T HN 0.770 nan 8.240 nan 0.000 0.519 207 S N 0.209 115.893 115.700 -0.027 0.000 2.442 207 S HA -0.116 4.354 4.470 0.000 0.000 0.236 207 S C 1.699 176.292 174.600 -0.011 0.000 1.007 207 S CA 1.718 59.907 58.200 -0.017 0.000 0.965 207 S CB -0.775 62.422 63.200 -0.005 0.000 0.773 207 S HN 0.902 nan 8.310 nan 0.000 0.504 208 T N -2.305 112.245 114.554 -0.007 0.000 2.964 208 T HA 0.390 4.740 4.350 0.000 0.000 0.250 208 T C 0.207 174.902 174.700 -0.008 0.000 0.982 208 T CA -0.438 61.661 62.100 -0.001 0.000 0.959 208 T CB -0.339 68.537 68.868 0.014 0.000 1.141 208 T HN 0.213 nan 8.240 nan 0.000 0.494 209 L N 3.126 124.340 121.223 -0.015 0.000 2.326 209 L HA 0.695 5.035 4.340 0.000 0.000 0.278 209 L C -0.504 176.340 176.870 -0.044 0.000 1.092 209 L CA -0.392 54.437 54.840 -0.017 0.000 0.810 209 L CB 1.135 43.193 42.059 -0.002 0.000 1.153 209 L HN 0.299 nan 8.230 nan 0.000 0.439 210 N N 3.210 121.889 118.700 -0.036 0.000 2.711 210 N HA 0.174 4.914 4.740 0.000 0.000 0.263 210 N C -1.295 174.189 175.510 -0.043 0.000 1.667 210 N CA -0.349 52.672 53.050 -0.048 0.000 0.785 210 N CB 0.407 38.870 38.487 -0.039 0.000 1.231 210 N HN 0.714 nan 8.380 nan 0.000 0.503 211 Q N 1.218 120.987 119.800 -0.051 0.000 2.271 211 Q HA 0.403 4.743 4.340 0.000 0.000 0.258 211 Q C -0.839 175.125 176.000 -0.061 0.000 0.936 211 Q CA -0.651 55.125 55.803 -0.044 0.000 0.909 211 Q CB 1.130 29.861 28.738 -0.011 0.000 1.253 211 Q HN 0.287 nan 8.270 nan 0.000 0.440 212 R N 5.063 125.532 120.500 -0.051 0.000 2.412 212 R HA 0.376 4.716 4.340 0.000 0.000 0.304 212 R C -1.154 175.129 176.300 -0.029 0.000 1.066 212 R CA -0.333 55.749 56.100 -0.030 0.000 0.923 212 R CB 0.579 30.852 30.300 -0.045 0.000 1.156 212 R HN 0.650 nan 8.270 nan 0.000 0.513 213 L N 3.840 125.038 121.223 -0.043 0.000 2.375 213 L HA 0.512 4.852 4.340 0.000 0.000 0.271 213 L C -0.392 176.482 176.870 0.007 0.000 1.107 213 L CA -0.898 53.901 54.840 -0.069 0.000 0.806 213 L CB 1.779 43.730 42.059 -0.180 0.000 1.146 213 L HN 0.257 nan 8.230 nan 0.000 0.447 214 V N 3.392 123.324 119.914 0.030 0.000 2.525 214 V HA 0.338 4.458 4.120 0.000 0.000 0.299 214 V C -2.042 174.095 176.094 0.072 0.000 1.034 214 V CA -1.489 60.843 62.300 0.052 0.000 0.863 214 V CB 2.094 33.952 31.823 0.057 0.000 0.999 214 V HN 0.647 nan 8.190 nan 0.000 0.423 215 P HA 0.206 nan 4.420 nan 0.000 0.268 215 P C -0.812 176.594 177.300 0.176 0.000 1.208 215 P CA -0.338 62.798 63.100 0.060 0.000 0.777 215 P CB 1.044 32.711 31.700 -0.055 0.000 0.875 216 R N 2.309 123.028 120.500 0.364 0.000 2.476 216 R HA 0.536 4.876 4.340 0.000 0.000 0.305 216 R C -0.424 175.921 176.300 0.075 0.000 0.965 216 R CA -0.663 55.517 56.100 0.133 0.000 0.867 216 R CB 0.631 30.908 30.300 -0.038 0.000 1.176 216 R HN 0.448 nan 8.270 nan 0.000 0.447 217 I N 3.093 123.686 120.570 0.039 0.000 2.428 217 I HA 0.666 4.836 4.170 0.000 0.000 0.296 217 I C -0.179 175.941 176.117 0.005 0.000 0.985 217 I CA -0.316 60.999 61.300 0.025 0.000 1.260 217 I CB 1.894 39.913 38.000 0.030 0.000 1.389 217 I HN 0.765 nan 8.210 nan 0.000 0.484 218 A N 3.260 126.083 122.820 0.004 0.000 2.590 218 A HA 0.599 4.919 4.320 0.000 0.000 0.294 218 A C -0.889 176.700 177.584 0.008 0.000 1.046 218 A CA -0.603 51.433 52.037 -0.002 0.000 0.684 218 A CB 1.275 20.262 19.000 -0.022 0.000 1.279 218 A HN 0.513 nan 8.150 nan 0.000 0.415 219 T N 2.185 116.744 114.554 0.009 0.000 2.744 219 T HA 0.628 4.978 4.350 0.000 0.000 0.291 219 T C -0.085 174.622 174.700 0.011 0.000 0.957 219 T CA -0.182 61.927 62.100 0.015 0.000 1.002 219 T CB 0.306 69.183 68.868 0.014 0.000 0.919 219 T HN 0.620 nan 8.240 nan 0.000 0.468 220 R N 1.617 122.126 120.500 0.016 0.000 2.795 220 R HA 0.611 4.951 4.340 0.000 0.000 0.275 220 R C -0.488 175.819 176.300 0.012 0.000 0.981 220 R CA -0.988 55.118 56.100 0.012 0.000 0.917 220 R CB 1.385 31.693 30.300 0.012 0.000 1.202 220 R HN 0.498 nan 8.270 nan 0.000 0.469 221 S N 1.539 117.243 115.700 0.008 0.000 2.568 221 S HA 0.059 4.529 4.470 0.000 0.000 0.282 221 S C 0.004 174.605 174.600 0.002 0.000 1.338 221 S CA -0.399 57.805 58.200 0.006 0.000 1.045 221 S CB 0.396 63.598 63.200 0.004 0.000 0.873 221 S HN 0.319 nan 8.310 nan 0.000 0.516 222 K N 1.138 121.538 120.400 -0.000 0.000 2.326 222 K HA 0.383 4.703 4.320 0.000 0.000 0.275 222 K C -0.946 175.644 176.600 -0.018 0.000 1.018 222 K CA -0.251 56.031 56.287 -0.010 0.000 0.962 222 K CB 0.531 33.028 32.500 -0.004 0.000 0.953 222 K HN 0.265 nan 8.250 nan 0.000 0.475 223 V N 3.710 123.600 119.914 -0.039 0.000 2.623 223 V HA 0.081 4.201 4.120 0.000 0.000 0.304 223 V C -0.417 175.640 176.094 -0.061 0.000 1.054 223 V CA -1.032 61.246 62.300 -0.037 0.000 0.882 223 V CB 1.487 33.294 31.823 -0.027 0.000 1.002 223 V HN 0.875 nan 8.190 nan 0.000 0.424 224 N N 3.895 122.574 118.700 -0.035 0.000 2.716 224 N HA -0.227 4.513 4.740 0.000 0.000 0.250 224 N C 1.238 176.723 175.510 -0.042 0.000 1.033 224 N CA 1.603 54.633 53.050 -0.033 0.000 0.727 224 N CB -1.023 37.443 38.487 -0.035 0.000 0.950 224 N HN 1.601 nan 8.380 nan 0.000 0.541 225 G N -1.725 107.056 108.800 -0.031 0.000 2.189 225 G HA2 -0.342 3.618 3.960 0.000 0.000 0.267 225 G HA3 -0.342 3.618 3.960 0.000 0.000 0.267 225 G C -0.206 174.676 174.900 -0.030 0.000 0.975 225 G CA 0.668 45.757 45.100 -0.018 0.000 0.644 225 G HN 0.462 nan 8.290 nan 0.000 0.537 226 Q N -0.046 119.699 119.800 -0.091 0.000 2.316 226 Q HA 0.648 4.988 4.340 0.000 0.000 0.264 226 Q C 0.636 176.590 176.000 -0.076 0.000 0.987 226 Q CA -0.233 55.498 55.803 -0.119 0.000 0.852 226 Q CB 1.734 30.224 28.738 -0.412 0.000 1.287 226 Q HN 0.122 nan 8.270 nan 0.000 0.448 227 S N 0.680 116.384 115.700 0.007 0.000 2.548 227 S HA 0.121 4.591 4.470 0.000 0.000 0.215 227 S C 0.797 175.442 174.600 0.077 0.000 0.976 227 S CA 0.208 58.427 58.200 0.031 0.000 0.908 227 S CB 0.325 63.551 63.200 0.042 0.000 0.781 227 S HN 0.710 nan 8.310 nan 0.000 0.519 228 G N 1.414 110.306 108.800 0.154 0.000 2.599 228 G HA2 0.531 4.491 3.960 0.000 0.000 0.264 228 G HA3 0.531 4.491 3.960 0.000 0.000 0.264 228 G C -0.296 174.794 174.900 0.317 0.000 1.200 228 G CA -0.458 44.811 45.100 0.282 0.000 0.896 228 G HN 0.111 nan 8.290 nan 0.000 0.536 229 R N -0.777 119.941 120.500 0.363 0.000 2.771 229 R HA 0.535 4.875 4.340 0.000 0.000 0.274 229 R C -1.264 175.251 176.300 0.358 0.000 0.987 229 R CA -1.035 55.289 56.100 0.374 0.000 0.908 229 R CB 2.078 32.507 30.300 0.214 0.000 1.213 229 R HN 0.505 nan 8.270 nan 0.000 0.468 230 M N 0.968 120.728 119.600 0.266 0.000 2.321 230 M HA 0.319 4.799 4.480 0.000 0.000 0.315 230 M C -0.972 175.175 176.300 -0.255 0.000 1.052 230 M CA -0.130 55.101 55.300 -0.115 0.000 0.936 230 M CB 1.870 34.388 32.600 -0.137 0.000 1.639 230 M HN 0.475 nan 8.290 nan 0.000 0.433 231 E N 3.491 123.434 120.200 -0.429 0.000 2.216 231 E HA 0.448 4.798 4.350 0.000 0.000 0.260 231 E C -1.696 174.579 176.600 -0.541 0.000 0.880 231 E CA -0.326 55.896 56.400 -0.297 0.000 0.765 231 E CB 1.024 30.800 29.700 0.126 0.000 1.174 231 E HN 0.569 nan 8.360 nan 0.000 0.417 232 F N 3.319 122.957 119.950 -0.520 0.000 2.432 232 F HA 0.551 5.078 4.527 0.000 0.000 0.329 232 F C -0.147 175.033 175.800 -1.034 0.000 1.076 232 F CA -0.400 57.186 58.000 -0.691 0.000 1.018 232 F CB 0.921 39.331 39.000 -0.983 0.000 1.201 232 F HN 0.386 nan 8.300 nan 0.000 0.489 233 F N 0.545 120.113 119.950 -0.637 0.000 2.640 233 F HA 0.594 5.121 4.527 0.000 0.000 0.324 233 F C -0.856 174.400 175.800 -0.905 0.000 1.077 233 F CA -1.259 56.264 58.000 -0.794 0.000 0.965 233 F CB 1.985 40.398 39.000 -0.978 0.000 1.351 233 F HN 0.478 nan 8.300 nan 0.000 0.487 234 W N -0.537 120.369 121.300 -0.658 0.000 3.059 234 W HA 0.681 5.341 4.660 0.000 0.000 0.329 234 W C -2.003 174.529 176.519 0.022 0.000 1.246 234 W CA -0.977 56.159 57.345 -0.348 0.000 1.190 234 W CB 1.195 30.619 29.460 -0.061 0.000 1.423 234 W HN 0.656 nan 8.180 nan 0.000 0.571 235 T N 1.095 115.962 114.554 0.522 0.000 2.802 235 T HA 0.513 4.863 4.350 0.000 0.000 0.311 235 T C -1.906 173.096 174.700 0.504 0.000 1.405 235 T CA -0.560 61.782 62.100 0.403 0.000 1.016 235 T CB 1.549 70.648 68.868 0.385 0.000 1.352 235 T HN 0.351 nan 8.240 nan 0.000 0.498 236 I N 3.856 124.659 120.570 0.389 0.000 2.330 236 I HA 0.427 4.597 4.170 0.000 0.000 0.289 236 I C -0.459 175.803 176.117 0.243 0.000 1.001 236 I CA -0.703 60.795 61.300 0.331 0.000 1.193 236 I CB 0.988 39.178 38.000 0.315 0.000 1.345 236 I HN 0.499 nan 8.210 nan 0.000 0.461 237 L N 8.232 129.596 121.223 0.234 0.000 2.262 237 L HA 0.380 4.720 4.340 0.000 0.000 0.288 237 L C 0.331 177.297 176.870 0.159 0.000 1.035 237 L CA -0.226 54.726 54.840 0.188 0.000 0.820 237 L CB 0.248 42.438 42.059 0.218 0.000 1.204 237 L HN 0.343 nan 8.230 nan 0.000 0.424 238 K N 5.182 125.654 120.400 0.120 0.000 2.336 238 K HA 0.224 4.544 4.320 0.000 0.000 0.262 238 K C -2.338 174.315 176.600 0.087 0.000 0.992 238 K CA -1.440 54.907 56.287 0.100 0.000 0.927 238 K CB 0.004 32.549 32.500 0.075 0.000 0.956 238 K HN 0.417 nan 8.250 nan 0.000 0.495 239 P HA 0.013 nan 4.420 nan 0.000 0.268 239 P C 0.094 177.415 177.300 0.035 0.000 1.204 239 P CA 0.530 63.667 63.100 0.061 0.000 0.768 239 P CB 0.318 32.052 31.700 0.057 0.000 0.842 240 N N -0.105 118.603 118.700 0.013 0.000 2.948 240 N HA -0.179 4.561 4.740 0.000 0.000 0.239 240 N C -0.554 174.945 175.510 -0.019 0.000 0.954 240 N CA 1.222 54.265 53.050 -0.011 0.000 0.941 240 N CB -1.460 37.025 38.487 -0.003 0.000 1.101 240 N HN 0.462 nan 8.380 nan 0.000 0.579 241 D N -0.623 119.773 120.400 -0.008 0.000 2.340 241 D HA 0.828 5.468 4.640 0.000 0.000 0.243 241 D C -0.534 175.749 176.300 -0.029 0.000 0.988 241 D CA 0.254 54.247 54.000 -0.011 0.000 0.959 241 D CB 1.581 42.392 40.800 0.017 0.000 1.226 241 D HN 0.292 nan 8.370 nan 0.000 0.509 242 A N 1.546 124.343 122.820 -0.039 0.000 2.423 242 A HA 0.695 5.015 4.320 0.000 0.000 0.304 242 A C -1.186 176.368 177.584 -0.050 0.000 1.104 242 A CA -0.741 51.266 52.037 -0.050 0.000 0.757 242 A CB 1.006 19.956 19.000 -0.083 0.000 1.313 242 A HN 0.591 nan 8.150 nan 0.000 0.423 243 I N 1.358 121.902 120.570 -0.043 0.000 2.433 243 I HA 0.393 4.563 4.170 0.000 0.000 0.292 243 I C -1.251 174.694 176.117 -0.286 0.000 1.001 243 I CA -0.744 60.428 61.300 -0.213 0.000 1.119 243 I CB 1.280 39.150 38.000 -0.217 0.000 1.289 243 I HN 0.626 nan 8.210 nan 0.000 0.438 244 N N 7.852 126.302 118.700 -0.417 0.000 2.443 244 N HA 0.366 5.106 4.740 0.000 0.000 0.269 244 N C -1.388 173.848 175.510 -0.458 0.000 0.985 244 N CA -0.273 52.606 53.050 -0.286 0.000 0.921 244 N CB 1.498 39.884 38.487 -0.168 0.000 1.195 244 N HN 0.317 nan 8.380 nan 0.000 0.492 245 F N 0.763 120.610 119.950 -0.172 0.000 2.399 245 F HA 0.394 4.921 4.527 -0.000 0.000 0.328 245 F C 0.924 176.574 175.800 -0.250 0.000 1.084 245 F CA -0.672 57.148 58.000 -0.299 0.000 1.053 245 F CB 1.383 40.162 39.000 -0.369 0.000 1.209 245 F HN 0.346 nan 8.300 nan 0.000 0.502 246 E N 1.034 121.156 120.200 -0.129 0.000 2.321 246 E HA 0.608 4.958 4.350 0.000 0.000 0.278 246 E C -1.612 174.814 176.600 -0.289 0.000 0.902 246 E CA -0.440 55.892 56.400 -0.113 0.000 0.758 246 E CB 2.030 31.742 29.700 0.020 0.000 1.213 246 E HN 0.585 nan 8.360 nan 0.000 0.426 247 S N 2.366 117.859 115.700 -0.344 0.000 2.611 247 S HA 0.372 4.842 4.470 0.000 0.000 0.268 247 S C -1.162 173.260 174.600 -0.295 0.000 1.156 247 S CA -0.452 57.422 58.200 -0.544 0.000 0.817 247 S CB 1.458 64.309 63.200 -0.581 0.000 1.122 247 S HN 0.716 nan 8.310 nan 0.000 0.466 248 N N 0.385 118.854 118.700 -0.384 0.000 2.036 248 N HA 0.294 5.034 4.740 0.000 0.000 0.228 248 N C -0.097 175.200 175.510 -0.356 0.000 1.368 248 N CA 0.477 53.401 53.050 -0.210 0.000 0.846 248 N CB 1.186 39.379 38.487 -0.491 0.000 1.145 248 N HN 1.011 nan 8.380 nan 0.000 0.502 249 G N 0.834 109.267 108.800 -0.612 0.000 2.329 249 G HA2 0.076 4.036 3.960 0.000 0.000 0.308 249 G HA3 0.076 4.036 3.960 0.000 0.000 0.308 249 G C -0.654 173.719 174.900 -0.878 0.000 1.587 249 G CA -0.256 44.182 45.100 -1.104 0.000 0.978 249 G HN 0.139 nan 8.290 nan 0.000 0.685 250 N N -2.153 115.692 118.700 -1.426 0.000 2.778 250 N HA -0.199 4.541 4.740 0.000 0.000 0.249 250 N C 0.046 175.402 175.510 -0.258 0.000 1.069 250 N CA 1.519 54.074 53.050 -0.825 0.000 0.831 250 N CB -1.147 37.033 38.487 -0.513 0.000 1.142 250 N HN 0.950 nan 8.380 nan 0.000 0.573 251 F N 1.504 121.258 119.950 -0.327 0.000 2.427 251 F HA 0.495 5.022 4.527 0.000 0.000 0.352 251 F C 0.251 175.985 175.800 -0.110 0.000 1.100 251 F CA -1.367 56.525 58.000 -0.180 0.000 1.191 251 F CB 0.379 39.273 39.000 -0.176 0.000 1.128 251 F HN 0.007 nan 8.300 nan 0.000 0.533 252 I N 6.415 126.764 120.570 -0.368 0.000 2.371 252 I HA 0.403 4.573 4.170 0.000 0.000 0.282 252 I C -0.041 175.611 176.117 -0.775 0.000 1.031 252 I CA -0.285 60.765 61.300 -0.417 0.000 1.180 252 I CB 0.873 38.776 38.000 -0.161 0.000 1.336 252 I HN 0.737 nan 8.210 nan 0.000 0.467 253 A N 8.149 130.334 122.820 -1.058 0.000 2.302 253 A HA 0.766 5.086 4.320 0.000 0.000 0.285 253 A C -2.512 174.864 177.584 -0.347 0.000 1.105 253 A CA -1.527 49.829 52.037 -1.135 0.000 0.816 253 A CB 0.014 18.471 19.000 -0.906 0.000 1.067 253 A HN 0.354 nan 8.150 nan 0.000 0.489 254 P HA 0.162 nan 4.420 nan 0.000 0.271 254 P C 0.144 177.425 177.300 -0.033 0.000 1.216 254 P CA 0.129 63.211 63.100 -0.029 0.000 0.776 254 P CB 1.062 32.781 31.700 0.032 0.000 0.881 255 E N 1.714 121.888 120.200 -0.043 0.000 2.279 255 E HA 0.047 4.397 4.350 0.000 0.000 0.199 255 E C -0.325 176.038 176.600 -0.396 0.000 0.893 255 E CA 0.215 56.499 56.400 -0.193 0.000 0.978 255 E CB 0.185 29.773 29.700 -0.185 0.000 0.964 255 E HN 0.407 nan 8.360 nan 0.000 0.486 256 Y N -0.006 120.227 120.300 -0.112 0.000 2.420 256 Y HA 0.641 5.191 4.550 0.000 0.000 0.334 256 Y C 0.039 175.766 175.900 -0.288 0.000 1.094 256 Y CA -0.704 57.265 58.100 -0.218 0.000 1.126 256 Y CB 2.027 40.334 38.460 -0.256 0.000 1.217 256 Y HN 0.084 nan 8.280 nan 0.000 0.462 257 A N 1.408 124.104 122.820 -0.206 0.000 2.530 257 A HA 0.811 5.131 4.320 0.000 0.000 0.288 257 A C -2.292 175.064 177.584 -0.380 0.000 1.172 257 A CA -0.790 51.103 52.037 -0.240 0.000 0.733 257 A CB 1.007 19.959 19.000 -0.080 0.000 1.320 257 A HN 0.656 nan 8.150 nan 0.000 0.419 258 Y N 1.356 121.583 120.300 -0.123 0.000 2.328 258 Y HA 0.379 4.929 4.550 -0.000 0.000 0.333 258 Y C 0.938 176.851 175.900 0.021 0.000 0.958 258 Y CA -0.546 57.453 58.100 -0.168 0.000 1.167 258 Y CB 1.697 39.739 38.460 -0.696 0.000 1.151 258 Y HN 0.679 nan 8.280 nan 0.000 0.470 259 K N 0.862 121.398 120.400 0.226 0.000 3.029 259 K HA 0.432 4.752 4.320 0.000 0.000 0.347 259 K C 0.073 176.882 176.600 0.349 0.000 0.994 259 K CA -0.028 56.400 56.287 0.235 0.000 1.278 259 K CB 0.069 32.660 32.500 0.151 0.000 1.270 259 K HN 0.461 nan 8.250 nan 0.000 0.550 260 V N -1.103 118.834 119.914 0.037 0.000 3.264 260 V HA -0.040 4.080 4.120 0.000 0.000 0.212 260 V C -1.459 174.632 176.094 -0.005 0.000 1.617 260 V CA 0.154 62.465 62.300 0.018 0.000 1.064 260 V CB 0.734 32.552 31.823 -0.009 0.000 1.059 260 V HN 0.803 nan 8.190 nan 0.000 0.482 261 K N 1.192 121.553 120.400 -0.066 0.000 2.498 261 K HA 0.655 4.975 4.320 0.000 0.000 0.254 261 K C -1.428 175.070 176.600 -0.169 0.000 0.933 261 K CA -0.806 55.423 56.287 -0.096 0.000 0.806 261 K CB 2.562 35.008 32.500 -0.091 0.000 1.301 261 K HN 0.076 nan 8.250 nan 0.000 0.432 262 K N 1.396 121.725 120.400 -0.119 0.000 2.208 262 K HA 0.782 5.102 4.320 0.000 0.000 0.247 262 K C -0.391 176.143 176.600 -0.111 0.000 0.953 262 K CA -1.030 55.188 56.287 -0.115 0.000 0.837 262 K CB 2.026 34.492 32.500 -0.057 0.000 1.131 262 K HN 0.913 nan 8.250 nan 0.000 0.431 263 G N 0.838 109.572 108.800 -0.109 0.000 2.325 263 G HA2 0.071 4.031 3.960 0.000 0.000 0.295 263 G HA3 0.071 4.031 3.960 0.000 0.000 0.295 263 G C -1.849 173.008 174.900 -0.072 0.000 1.274 263 G CA -0.873 44.175 45.100 -0.087 0.000 0.857 263 G HN 0.468 nan 8.290 nan 0.000 0.499 264 D N 1.038 121.407 120.400 -0.052 0.000 2.383 264 D HA 0.505 5.145 4.640 0.000 0.000 0.252 264 D C 0.726 177.017 176.300 -0.014 0.000 1.166 264 D CA 0.898 54.879 54.000 -0.031 0.000 0.879 264 D CB 1.433 42.221 40.800 -0.019 0.000 1.164 264 D HN 0.777 nan 8.370 nan 0.000 0.462 265 S N 0.960 116.665 115.700 0.007 0.000 2.727 265 S HA 0.766 5.236 4.470 0.000 0.000 0.278 265 S C -0.694 173.938 174.600 0.054 0.000 1.186 265 S CA -0.726 57.520 58.200 0.076 0.000 0.836 265 S CB 2.441 65.740 63.200 0.166 0.000 1.186 265 S HN 0.364 nan 8.310 nan 0.000 0.499 266 T N -0.100 114.509 114.554 0.093 0.000 2.802 266 T HA 0.558 4.908 4.350 0.000 0.000 0.311 266 T C -1.875 172.850 174.700 0.041 0.000 1.405 266 T CA -0.735 61.385 62.100 0.032 0.000 1.016 266 T CB 1.113 69.978 68.868 -0.005 0.000 1.352 266 T HN 0.677 nan 8.240 nan 0.000 0.498 267 I N 3.651 124.213 120.570 -0.014 0.000 2.347 267 I HA 0.334 4.504 4.170 0.000 0.000 0.283 267 I C 0.463 176.557 176.117 -0.037 0.000 1.058 267 I CA -0.469 60.807 61.300 -0.041 0.000 1.202 267 I CB 0.980 38.929 38.000 -0.084 0.000 1.386 267 I HN 0.530 nan 8.210 nan 0.000 0.475 268 M N 5.634 125.228 119.600 -0.009 0.000 2.238 268 M HA 0.208 4.688 4.480 0.000 0.000 0.347 268 M C 0.016 176.288 176.300 -0.048 0.000 1.173 268 M CA 0.056 55.333 55.300 -0.038 0.000 1.147 268 M CB 0.666 33.250 32.600 -0.027 0.000 1.547 268 M HN 0.320 nan 8.290 nan 0.000 0.455 269 K N 2.572 122.936 120.400 -0.060 0.000 2.281 269 K HA 0.397 4.717 4.320 0.000 0.000 0.272 269 K C -1.058 175.507 176.600 -0.058 0.000 1.048 269 K CA -0.181 56.076 56.287 -0.049 0.000 0.898 269 K CB 1.459 33.941 32.500 -0.031 0.000 1.128 269 K HN 0.630 nan 8.250 nan 0.000 0.460 270 S N 1.899 117.572 115.700 -0.045 0.000 2.533 270 S HA 0.205 4.675 4.470 0.000 0.000 0.271 270 S C 0.166 174.754 174.600 -0.020 0.000 1.143 270 S CA -0.572 57.603 58.200 -0.040 0.000 0.891 270 S CB 1.105 64.278 63.200 -0.046 0.000 1.105 270 S HN 0.441 nan 8.310 nan 0.000 0.468 271 E N 2.486 122.679 120.200 -0.010 0.000 2.435 271 E HA 0.160 4.510 4.350 0.000 0.000 0.195 271 E C 0.625 177.229 176.600 0.007 0.000 1.029 271 E CA 0.293 56.693 56.400 -0.000 0.000 0.865 271 E CB -0.191 29.512 29.700 0.005 0.000 0.833 271 E HN 0.596 nan 8.360 nan 0.000 0.510 272 L N 0.944 122.172 121.223 0.009 0.000 2.474 272 L HA 0.084 4.424 4.340 0.000 0.000 0.259 272 L C 0.828 177.718 176.870 0.033 0.000 1.232 272 L CA 0.307 55.160 54.840 0.021 0.000 0.821 272 L CB 0.210 42.282 42.059 0.022 0.000 1.108 272 L HN -0.100 nan 8.230 nan 0.000 0.495 273 E N -1.200 119.027 120.200 0.046 0.000 2.316 273 E HA 0.238 4.588 4.350 0.000 0.000 0.258 273 E C -1.335 175.335 176.600 0.118 0.000 0.952 273 E CA -0.875 55.568 56.400 0.072 0.000 0.818 273 E CB 1.681 31.416 29.700 0.058 0.000 1.260 273 E HN 0.364 nan 8.360 nan 0.000 0.416 274 Y N 0.077 120.372 120.300 -0.008 0.000 2.717 274 Y HA 0.086 4.636 4.550 0.000 0.000 0.330 274 Y C 1.096 176.997 175.900 0.002 0.000 1.217 274 Y CA 0.082 58.177 58.100 -0.008 0.000 1.506 274 Y CB 0.617 39.064 38.460 -0.022 0.000 1.268 274 Y HN 0.651 nan 8.280 nan 0.000 0.561 275 G N 3.479 112.029 108.800 -0.417 0.000 3.233 275 G HA2 -0.035 3.925 3.960 0.000 0.000 0.234 275 G HA3 -0.035 3.925 3.960 0.000 0.000 0.234 275 G C -0.107 174.480 174.900 -0.521 0.000 1.137 275 G CA -0.183 44.703 45.100 -0.356 0.000 0.763 275 G HN 0.923 nan 8.290 nan 0.000 0.549 276 N N -0.847 117.195 118.700 -1.097 0.000 2.714 276 N HA -0.198 4.542 4.740 0.000 0.000 0.253 276 N C 0.066 175.385 175.510 -0.320 0.000 1.024 276 N CA 0.794 53.431 53.050 -0.688 0.000 0.726 276 N CB -1.785 36.507 38.487 -0.325 0.000 0.908 276 N HN 0.678 nan 8.380 nan 0.000 0.542 277 c N -2.305 116.131 118.600 -0.273 0.000 3.336 277 c HA 0.750 5.320 4.570 0.000 0.000 0.339 277 c C -0.598 173.482 174.090 -0.017 0.000 1.468 277 c CA -1.301 54.966 56.329 -0.105 0.000 1.287 277 c CB 1.861 44.312 42.510 -0.098 0.000 1.682 277 c HN 0.517 nan 8.230 nan 0.000 0.451 278 N N -0.474 118.230 118.700 0.007 0.000 2.242 278 N HA 0.794 5.534 4.740 0.000 0.000 0.292 278 N C -1.214 174.313 175.510 0.028 0.000 1.125 278 N CA 0.050 53.123 53.050 0.038 0.000 0.783 278 N CB 2.487 40.993 38.487 0.033 0.000 1.558 278 N HN 1.094 nan 8.380 nan 0.000 0.472 279 T N -1.915 112.662 114.554 0.038 0.000 2.792 279 T HA 0.436 4.786 4.350 0.000 0.000 0.303 279 T C 0.525 175.234 174.700 0.016 0.000 1.310 279 T CA -0.553 61.558 62.100 0.017 0.000 1.007 279 T CB 1.328 70.197 68.868 0.002 0.000 1.335 279 T HN 0.466 nan 8.240 nan 0.000 0.504 280 K N -1.333 119.066 120.400 -0.001 0.000 2.393 280 K HA 0.545 4.865 4.320 0.000 0.000 0.193 280 K C 0.767 177.351 176.600 -0.027 0.000 1.026 280 K CA 0.390 56.672 56.287 -0.007 0.000 1.064 280 K CB -0.707 31.787 32.500 -0.009 0.000 0.833 280 K HN 0.998 nan 8.250 nan 0.000 0.521 281 c N 0.989 119.563 118.600 -0.045 0.000 2.607 281 c HA 0.696 5.266 4.570 0.000 0.000 0.350 281 c C -1.808 172.213 174.090 -0.116 0.000 1.101 281 c CA -0.743 55.537 56.329 -0.082 0.000 1.282 281 c CB 0.883 43.341 42.510 -0.086 0.000 1.825 281 c HN 0.628 nan 8.230 nan 0.000 0.460 282 Q N 3.099 122.794 119.800 -0.176 0.000 2.365 282 Q HA 0.798 5.138 4.340 0.000 0.000 0.269 282 Q C -0.689 175.147 176.000 -0.273 0.000 1.061 282 Q CA 0.069 55.733 55.803 -0.233 0.000 0.816 282 Q CB 2.226 30.746 28.738 -0.362 0.000 1.325 282 Q HN 0.795 nan 8.270 nan 0.000 0.446 283 T N 4.633 119.033 114.554 -0.258 0.000 2.893 283 T HA 0.398 4.748 4.350 0.000 0.000 0.291 283 T C -2.156 172.345 174.700 -0.330 0.000 1.028 283 T CA -1.611 60.310 62.100 -0.299 0.000 0.995 283 T CB 1.582 70.288 68.868 -0.270 0.000 1.051 283 T HN 0.452 nan 8.240 nan 0.000 0.470 284 P HA 0.005 nan 4.420 nan 0.000 0.220 284 P C 0.930 178.072 177.300 -0.264 0.000 1.144 284 P CA 1.216 64.094 63.100 -0.369 0.000 0.800 284 P CB 0.043 31.411 31.700 -0.554 0.000 0.772 285 M N -2.688 116.725 119.600 -0.312 0.000 2.382 285 M HA 0.313 4.793 4.480 0.000 0.000 0.247 285 M C 0.694 176.859 176.300 -0.224 0.000 1.104 285 M CA 0.172 55.318 55.300 -0.258 0.000 1.030 285 M CB 0.672 33.050 32.600 -0.369 0.000 1.424 285 M HN -0.113 nan 8.290 nan 0.000 0.486 286 G N 0.141 108.832 108.800 -0.180 0.000 2.353 286 G HA2 0.417 4.377 3.960 0.000 0.000 0.308 286 G HA3 0.417 4.377 3.960 0.000 0.000 0.308 286 G C -1.793 173.094 174.900 -0.022 0.000 1.418 286 G CA -0.667 44.435 45.100 0.005 0.000 0.966 286 G HN 0.228 nan 8.290 nan 0.000 0.638 287 A N -0.409 122.430 122.820 0.031 0.000 2.322 287 A HA 0.807 5.127 4.320 0.000 0.000 0.269 287 A C 0.220 177.812 177.584 0.012 0.000 1.094 287 A CA -0.241 51.791 52.037 -0.007 0.000 0.807 287 A CB 0.342 19.344 19.000 0.004 0.000 1.047 287 A HN 0.953 nan 8.150 nan 0.000 0.487 288 I N 1.333 121.881 120.570 -0.036 0.000 2.474 288 I HA 0.269 4.439 4.170 0.000 0.000 0.294 288 I C -0.419 175.683 176.117 -0.025 0.000 1.005 288 I CA -0.540 60.740 61.300 -0.033 0.000 1.113 288 I CB 1.999 39.929 38.000 -0.117 0.000 1.289 288 I HN 0.702 nan 8.210 nan 0.000 0.436 289 N N 4.265 122.961 118.700 -0.006 0.000 2.746 289 N HA 0.368 5.108 4.740 0.000 0.000 0.250 289 N C -1.559 173.952 175.510 0.002 0.000 1.146 289 N CA -0.062 52.985 53.050 -0.005 0.000 0.828 289 N CB 1.130 39.616 38.487 -0.002 0.000 1.158 289 N HN 0.566 nan 8.380 nan 0.000 0.519 290 S N 0.599 116.300 115.700 0.001 0.000 2.537 290 S HA 0.399 4.869 4.470 0.000 0.000 0.271 290 S C 0.103 174.706 174.600 0.006 0.000 1.148 290 S CA -0.556 57.651 58.200 0.011 0.000 0.868 290 S CB 0.781 63.997 63.200 0.026 0.000 1.115 290 S HN 0.328 nan 8.310 nan 0.000 0.461 291 S N 3.038 118.741 115.700 0.006 0.000 2.548 291 S HA 0.217 4.687 4.470 0.000 0.000 0.215 291 S C 0.803 175.400 174.600 -0.005 0.000 0.976 291 S CA -0.128 58.071 58.200 -0.002 0.000 0.908 291 S CB -0.134 63.065 63.200 -0.003 0.000 0.781 291 S HN 0.639 nan 8.310 nan 0.000 0.519 292 M N 2.600 122.207 119.600 0.012 0.000 2.250 292 M HA 0.120 4.600 4.480 0.000 0.000 0.325 292 M C -1.453 174.826 176.300 -0.035 0.000 1.084 292 M CA -1.568 53.740 55.300 0.013 0.000 1.161 292 M CB -0.570 32.068 32.600 0.065 0.000 1.481 292 M HN -0.075 nan 8.290 nan 0.000 0.449 293 P HA -0.001 nan 4.420 nan 0.000 0.222 293 P C -0.238 176.762 177.300 -0.501 0.000 1.153 293 P CA 1.291 64.176 63.100 -0.359 0.000 0.798 293 P CB 0.237 31.604 31.700 -0.555 0.000 0.796 294 F N -0.418 119.559 119.950 0.045 0.000 2.579 294 F HA 0.492 5.019 4.527 -0.000 0.000 0.324 294 F C 0.916 176.777 175.800 0.102 0.000 1.058 294 F CA -0.814 57.201 58.000 0.024 0.000 0.944 294 F CB 1.146 40.123 39.000 -0.038 0.000 1.245 294 F HN -0.050 nan 8.300 nan 0.000 0.477 295 H N -1.287 117.924 119.070 0.236 0.000 2.990 295 H HA 0.530 5.086 4.556 0.000 0.000 0.343 295 H C -1.054 174.339 175.328 0.109 0.000 1.270 295 H CA -1.147 54.997 56.048 0.161 0.000 1.118 295 H CB 1.320 31.178 29.762 0.160 0.000 1.861 295 H HN 0.356 nan 8.280 nan 0.000 0.544 296 N N 1.488 120.277 118.700 0.149 0.000 2.365 296 N HA 0.067 4.807 4.740 0.000 0.000 0.257 296 N C -0.119 175.622 175.510 0.385 0.000 1.287 296 N CA -0.235 52.824 53.050 0.015 0.000 0.882 296 N CB 0.051 38.490 38.487 -0.080 0.000 1.250 296 N HN 0.544 nan 8.380 nan 0.000 0.507 297 I N 0.028 120.985 120.570 0.644 0.000 2.162 297 I HA 0.033 4.203 4.170 0.000 0.000 0.238 297 I C 0.457 176.812 176.117 0.396 0.000 1.076 297 I CA 1.381 62.941 61.300 0.435 0.000 1.353 297 I CB -1.066 37.093 38.000 0.265 0.000 1.063 297 I HN 0.385 nan 8.210 nan 0.000 0.408 298 H N 0.666 119.867 119.070 0.218 0.000 3.139 298 H HA 0.157 4.713 4.556 0.000 0.000 0.325 298 H C -2.392 172.630 175.328 -0.510 0.000 1.146 298 H CA -0.822 55.098 56.048 -0.214 0.000 1.351 298 H CB 2.563 32.240 29.762 -0.141 0.000 2.005 298 H HN -0.193 nan 8.280 nan 0.000 0.517 299 P HA 0.074 nan 4.420 nan 0.000 0.231 299 P C 0.305 177.554 177.300 -0.085 0.000 1.168 299 P CA 0.337 63.034 63.100 -0.671 0.000 0.779 299 P CB 1.013 32.286 31.700 -0.711 0.000 0.844 300 L N 1.410 122.731 121.223 0.163 0.000 2.314 300 L HA 0.270 4.610 4.340 0.000 0.000 0.275 300 L C 0.741 177.586 176.870 -0.042 0.000 1.068 300 L CA -0.318 54.555 54.840 0.056 0.000 0.894 300 L CB 0.465 42.574 42.059 0.083 0.000 1.275 300 L HN -0.018 nan 8.230 nan 0.000 0.432 301 T N -0.017 114.514 114.554 -0.038 0.000 2.940 301 T HA 0.763 5.113 4.350 0.000 0.000 0.288 301 T C -0.461 174.171 174.700 -0.113 0.000 1.045 301 T CA -0.739 61.303 62.100 -0.098 0.000 1.018 301 T CB 2.828 71.668 68.868 -0.046 0.000 1.151 301 T HN 0.306 nan 8.240 nan 0.000 0.529 302 I N -0.424 120.045 120.570 -0.168 0.000 2.865 302 I HA 0.632 4.802 4.170 0.000 0.000 0.302 302 I C 0.277 176.323 176.117 -0.119 0.000 1.140 302 I CA 0.229 61.446 61.300 -0.139 0.000 1.021 302 I CB 1.441 39.334 38.000 -0.179 0.000 1.233 302 I HN 1.332 nan 8.210 nan 0.000 0.427 303 G N 4.788 113.548 108.800 -0.066 0.000 2.472 303 G HA2 -0.172 3.788 3.960 0.000 0.000 0.205 303 G HA3 -0.172 3.788 3.960 0.000 0.000 0.205 303 G C -0.766 174.116 174.900 -0.030 0.000 1.270 303 G CA -0.028 45.045 45.100 -0.044 0.000 0.974 303 G HN 0.904 nan 8.290 nan 0.000 0.542 304 E N 0.052 120.237 120.200 -0.025 0.000 1.998 304 E HA 0.507 4.857 4.350 0.000 0.000 0.257 304 E C 0.010 176.600 176.600 -0.016 0.000 1.038 304 E CA -0.608 55.782 56.400 -0.016 0.000 0.869 304 E CB -0.456 29.235 29.700 -0.014 0.000 1.135 304 E HN 0.652 nan 8.360 nan 0.000 0.430 305 c N 4.005 122.602 118.600 -0.004 0.000 2.486 305 c HA 0.607 5.177 4.570 0.000 0.000 0.348 305 c C -1.920 172.205 174.090 0.058 0.000 1.203 305 c CA -1.368 54.966 56.329 0.008 0.000 1.911 305 c CB 0.991 43.507 42.510 0.011 0.000 2.340 305 c HN 0.700 nan 8.230 nan 0.000 0.511 306 P HA 0.263 nan 4.420 nan 0.000 0.277 306 P C -1.063 176.401 177.300 0.275 0.000 1.276 306 P CA -0.320 62.879 63.100 0.164 0.000 0.788 306 P CB 0.384 32.219 31.700 0.226 0.000 1.114 307 K N 0.185 120.670 120.400 0.142 0.000 2.183 307 K HA 0.257 4.577 4.320 0.000 0.000 0.274 307 K C -0.585 176.074 176.600 0.098 0.000 1.009 307 K CA -0.565 55.807 56.287 0.142 0.000 0.888 307 K CB 0.498 33.050 32.500 0.088 0.000 1.078 307 K HN 0.478 nan 8.250 nan 0.000 0.459 308 Y N 2.814 123.021 120.300 -0.154 0.000 2.359 308 Y HA 0.267 4.817 4.550 -0.000 0.000 0.330 308 Y C -0.161 175.635 175.900 -0.173 0.000 1.143 308 Y CA -0.381 57.465 58.100 -0.424 0.000 1.318 308 Y CB 0.631 38.925 38.460 -0.277 0.000 1.234 308 Y HN 0.303 nan 8.280 nan 0.000 0.522 309 V N 3.028 122.398 119.914 -0.908 0.000 3.078 309 V HA 0.482 4.602 4.120 0.000 0.000 0.311 309 V C 0.121 175.613 176.094 -1.004 0.000 1.138 309 V CA -1.365 60.469 62.300 -0.776 0.000 1.007 309 V CB 2.193 33.721 31.823 -0.493 0.000 1.045 309 V HN 0.768 nan 8.190 nan 0.000 0.432 310 K N 0.728 120.772 120.400 -0.593 0.000 2.555 310 K HA 0.148 4.468 4.320 0.000 0.000 0.193 310 K C 0.689 177.138 176.600 -0.253 0.000 1.032 310 K CA 0.492 56.563 56.287 -0.359 0.000 1.004 310 K CB -0.018 32.383 32.500 -0.164 0.000 0.804 310 K HN 0.796 nan 8.250 nan 0.000 0.496 311 S N 1.550 117.084 115.700 -0.278 0.000 2.572 311 S HA 0.075 4.545 4.470 0.000 0.000 0.279 311 S C 0.692 175.210 174.600 -0.137 0.000 1.341 311 S CA -0.573 57.511 58.200 -0.194 0.000 1.043 311 S CB 0.769 63.834 63.200 -0.226 0.000 0.887 311 S HN 0.219 nan 8.310 nan 0.000 0.516 312 N N 0.956 119.602 118.700 -0.090 0.000 2.424 312 N HA 0.085 4.825 4.740 0.000 0.000 0.178 312 N C 0.278 175.761 175.510 -0.044 0.000 1.060 312 N CA 0.447 53.466 53.050 -0.051 0.000 0.901 312 N CB 0.086 38.553 38.487 -0.034 0.000 0.979 312 N HN 0.534 nan 8.380 nan 0.000 0.451 313 R N -0.045 120.416 120.500 -0.064 0.000 2.560 313 R HA 0.374 4.714 4.340 0.000 0.000 0.267 313 R C -1.960 174.298 176.300 -0.070 0.000 1.150 313 R CA -0.343 55.729 56.100 -0.048 0.000 0.997 313 R CB 0.949 31.229 30.300 -0.034 0.000 1.250 313 R HN -0.072 nan 8.270 nan 0.000 0.433 314 L N 4.826 126.019 121.223 -0.051 0.000 2.555 314 L HA 0.524 4.864 4.340 0.000 0.000 0.264 314 L C -1.355 175.514 176.870 -0.001 0.000 0.972 314 L CA -0.854 53.953 54.840 -0.055 0.000 0.876 314 L CB 2.273 44.267 42.059 -0.108 0.000 1.216 314 L HN 0.295 nan 8.230 nan 0.000 0.415 315 V N 4.387 124.301 119.914 0.001 0.000 2.569 315 V HA 0.425 4.545 4.120 0.000 0.000 0.301 315 V C -0.053 176.053 176.094 0.021 0.000 1.044 315 V CA -0.470 61.843 62.300 0.020 0.000 0.874 315 V CB 2.384 34.217 31.823 0.016 0.000 1.002 315 V HN 0.516 nan 8.190 nan 0.000 0.424 316 L N 3.737 124.981 121.223 0.035 0.000 2.371 316 L HA 0.681 5.021 4.340 0.000 0.000 0.272 316 L C 0.884 177.775 176.870 0.035 0.000 1.124 316 L CA -0.187 54.673 54.840 0.034 0.000 0.816 316 L CB 1.343 43.428 42.059 0.043 0.000 1.129 316 L HN 0.806 nan 8.230 nan 0.000 0.448 317 A N 1.518 124.356 122.820 0.030 0.000 2.388 317 A HA 0.461 4.781 4.320 0.000 0.000 0.257 317 A C 0.767 178.378 177.584 0.045 0.000 1.095 317 A CA 0.190 52.250 52.037 0.038 0.000 0.791 317 A CB 0.472 19.488 19.000 0.028 0.000 1.029 317 A HN 0.899 nan 8.150 nan 0.000 0.489 318 T N 0.024 114.618 114.554 0.068 0.000 3.075 318 T HA 0.370 4.720 4.350 0.000 0.000 0.251 318 T C 1.160 175.912 174.700 0.086 0.000 0.979 318 T CA 0.697 62.834 62.100 0.062 0.000 1.033 318 T CB -0.583 68.319 68.868 0.056 0.000 1.104 318 T HN 0.987 nan 8.240 nan 0.000 0.473 319 G N 2.237 111.137 108.800 0.166 0.000 2.531 319 G HA2 0.603 4.563 3.960 0.000 0.000 0.253 319 G HA3 0.603 4.563 3.960 0.000 0.000 0.253 319 G C -0.441 174.536 174.900 0.127 0.000 1.439 319 G CA -0.422 44.816 45.100 0.229 0.000 1.056 319 G HN 0.699 nan 8.290 nan 0.000 0.555 320 L N -3.141 118.158 121.223 0.127 0.000 2.235 320 L HA 0.733 5.073 4.340 0.000 0.000 0.260 320 L C 0.410 177.305 176.870 0.040 0.000 1.025 320 L CA -1.425 53.450 54.840 0.058 0.000 0.836 320 L CB 1.363 43.447 42.059 0.041 0.000 1.395 320 L HN 0.494 nan 8.230 nan 0.000 0.443 321 R N 1.304 121.803 120.500 -0.002 0.000 2.449 321 R HA 0.143 4.483 4.340 0.000 0.000 0.296 321 R C -0.695 175.628 176.300 0.039 0.000 1.047 321 R CA -0.109 55.993 56.100 0.004 0.000 1.018 321 R CB 0.103 30.390 30.300 -0.022 0.000 0.962 321 R HN 0.796 nan 8.270 nan 0.000 0.428 322 N N 1.639 120.356 118.700 0.029 0.000 2.455 322 N HA 0.087 4.827 4.740 0.000 0.000 0.280 322 N C -0.870 174.659 175.510 0.031 0.000 1.055 322 N CA -0.058 53.009 53.050 0.027 0.000 0.961 322 N CB 1.399 39.878 38.487 -0.015 0.000 1.121 322 N HN 0.482 nan 8.380 nan 0.000 0.476 323 S N 2.660 118.385 115.700 0.043 0.000 2.592 323 S HA 0.152 4.622 4.470 0.000 0.000 0.256 323 S C -1.592 173.013 174.600 0.009 0.000 1.369 323 S CA -0.702 57.522 58.200 0.039 0.000 0.984 323 S CB -0.338 62.874 63.200 0.019 0.000 0.919 323 S HN 0.639 nan 8.310 nan 0.000 0.576 324 P HA 0.000 nan 4.420 nan 0.000 0.216 324 P CA 0.000 63.102 63.100 0.003 0.000 0.800 324 P CB 0.000 31.701 31.700 0.002 0.000 0.726