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 2o0v_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLGHQTLGS NDGWGAYSTG TTGGSKASSS NVYTVSNRNQ LVSALGKETN DATA SEQUENCE TTPKIIYIKG TIDMNVDDNL KPLGLNDYKD PEYDLDKYLK AYDPSTWGKK DATA SEQUENCE EPSGTQEEAR ARSQKNQKAR VMVDIPANTT IVGSGTNAKV VGGNFQIKSD DATA SEQUENCE NVIIRNIEFQ DAYDYFPQWD PTDGSSGNWN SQYDNITING GTHIWIDHCT DATA SEQUENCE FNDGSRPDST SPKYYGRKYQ HHDGQTDASN GANYITMSYN YYHDHDKSSI DATA SEQUENCE FGSSDSKTSD DGKLKITLHH NRYKNIVQAA PRVRFGQVHV YNNYYEGSTS DATA SEQUENCE SSSYPFSYAW GIGKSSKIYA QNNVIDVPGL SAAKTISVFS GGTALYDSGT DATA SEQUENCE LLNGTQINAS AANGLSSSVG WTPSLHGSID ASANVKSNVI NQAGAGKLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.635 177.584 0.085 0.000 1.274 1 A CA 0.000 52.070 52.037 0.056 0.000 0.836 1 A CB 0.000 19.061 19.000 0.101 0.000 0.831 2 D N 0.369 120.836 120.400 0.113 0.000 2.398 2 D HA 0.323 5.012 4.640 0.081 0.000 0.247 2 D C 1.044 177.454 176.300 0.183 0.000 1.227 2 D CA -0.482 53.608 54.000 0.149 0.000 0.980 2 D CB 0.282 41.191 40.800 0.182 0.000 1.106 2 D HN 0.235 nan 8.370 nan 0.000 0.493 3 L N 0.609 121.921 121.223 0.149 0.000 2.079 3 L HA 0.030 4.418 4.340 0.081 0.000 0.210 3 L C 2.552 179.462 176.870 0.066 0.000 1.081 3 L CA 2.277 57.170 54.840 0.089 0.000 0.752 3 L CB -1.254 40.827 42.059 0.037 0.000 0.896 3 L HN 0.785 nan 8.230 nan 0.000 0.433 4 G N -2.192 106.670 108.800 0.104 0.000 2.450 4 G HA2 -0.289 3.720 3.960 0.081 0.000 0.220 4 G HA3 -0.289 3.720 3.960 0.081 0.000 0.220 4 G C 1.204 176.018 174.900 -0.143 0.000 1.130 4 G CA 1.039 46.045 45.100 -0.157 0.000 0.760 4 G HN 0.524 nan 8.290 nan 0.000 0.557 5 H N -0.724 118.390 119.070 0.073 0.000 2.705 5 H HA 0.298 4.903 4.556 0.082 0.000 0.269 5 H C 1.082 176.466 175.328 0.094 0.000 0.998 5 H CA -0.320 55.775 56.048 0.078 0.000 1.193 5 H CB 0.366 30.178 29.762 0.083 0.000 1.485 5 H HN 0.321 nan 8.280 nan 0.000 0.521 6 Q N 1.185 121.113 119.800 0.213 0.000 2.392 6 Q HA 0.178 4.566 4.340 0.081 0.000 0.262 6 Q C 0.221 176.378 176.000 0.262 0.000 1.003 6 Q CA 0.250 56.187 55.803 0.223 0.000 0.888 6 Q CB 0.986 29.872 28.738 0.247 0.000 1.260 6 Q HN 0.353 nan 8.270 nan 0.000 0.435 7 T N -1.197 113.493 114.554 0.227 0.000 2.950 7 T HA 0.472 4.871 4.350 0.081 0.000 0.288 7 T C -0.419 174.329 174.700 0.081 0.000 1.035 7 T CA -1.058 61.157 62.100 0.193 0.000 1.028 7 T CB 0.873 69.794 68.868 0.088 0.000 1.109 7 T HN 0.400 nan 8.240 nan 0.000 0.514 8 L N 2.532 123.680 121.223 -0.124 0.000 2.513 8 L HA 0.473 4.861 4.340 0.081 0.000 0.272 8 L C 1.007 177.670 176.870 -0.345 0.000 1.187 8 L CA 0.483 54.905 54.840 -0.696 0.000 0.895 8 L CB -0.392 41.288 42.059 -0.632 0.000 1.147 8 L HN 1.011 nan 8.230 nan 0.000 0.483 9 G N 3.071 111.671 108.800 -0.334 0.000 2.414 9 G HA2 0.142 4.151 3.960 0.081 0.000 0.236 9 G HA3 0.142 4.151 3.960 0.081 0.000 0.236 9 G C 0.937 175.768 174.900 -0.116 0.000 1.293 9 G CA 0.162 45.175 45.100 -0.144 0.000 0.869 9 G HN 1.039 nan 8.290 nan 0.000 0.556 10 S N 0.821 116.477 115.700 -0.074 0.000 2.500 10 S HA -0.166 4.352 4.470 0.081 0.000 0.239 10 S C 1.572 176.135 174.600 -0.061 0.000 0.989 10 S CA 1.220 59.381 58.200 -0.065 0.000 0.951 10 S CB -0.159 63.006 63.200 -0.058 0.000 0.759 10 S HN 0.770 nan 8.310 nan 0.000 0.523 11 N N 0.132 118.796 118.700 -0.061 0.000 2.184 11 N HA 0.077 4.866 4.740 0.081 0.000 0.206 11 N C -0.570 174.922 175.510 -0.029 0.000 1.151 11 N CA -0.068 52.942 53.050 -0.067 0.000 0.878 11 N CB -0.321 38.113 38.487 -0.089 0.000 1.014 11 N HN 0.198 nan 8.380 nan 0.000 0.512 12 D N 1.461 121.850 120.400 -0.018 0.000 2.558 12 D HA 0.390 5.079 4.640 0.081 0.000 0.221 12 D C 0.719 177.087 176.300 0.113 0.000 1.143 12 D CA 0.686 54.713 54.000 0.044 0.000 1.010 12 D CB -0.466 40.308 40.800 -0.043 0.000 1.068 12 D HN 0.495 nan 8.370 nan 0.000 0.511 13 G N 1.634 110.538 108.800 0.173 0.000 2.782 13 G HA2 -0.310 3.699 3.960 0.081 0.000 0.228 13 G HA3 -0.310 3.699 3.960 0.081 0.000 0.228 13 G C 0.870 175.906 174.900 0.226 0.000 1.372 13 G CA -0.160 45.089 45.100 0.248 0.000 0.862 13 G HN 0.481 nan 8.290 nan 0.000 0.547 14 W N 0.465 121.928 121.300 0.272 0.000 2.364 14 W HA 0.049 4.757 4.660 0.080 0.000 0.281 14 W C 2.671 179.345 176.519 0.258 0.000 1.219 14 W CA 1.122 58.615 57.345 0.247 0.000 1.220 14 W CB -0.155 29.418 29.460 0.188 0.000 1.127 14 W HN 0.888 nan 8.180 nan 0.000 0.556 15 G N -0.102 108.963 108.800 0.441 0.000 2.479 15 G HA2 -0.184 3.824 3.960 0.081 0.000 0.220 15 G HA3 -0.184 3.824 3.960 0.081 0.000 0.220 15 G C 1.472 176.567 174.900 0.323 0.000 1.115 15 G CA 0.924 46.236 45.100 0.354 0.000 0.757 15 G HN 0.300 nan 8.290 nan 0.000 0.560 16 A N -0.913 122.049 122.820 0.236 0.000 2.251 16 A HA 0.386 4.755 4.320 0.081 0.000 0.209 16 A C 0.724 178.399 177.584 0.152 0.000 1.187 16 A CA -0.543 51.571 52.037 0.128 0.000 0.823 16 A CB -0.277 18.741 19.000 0.030 0.000 0.846 16 A HN 0.348 nan 8.150 nan 0.000 0.486 17 Y N 1.654 122.033 120.300 0.130 0.000 2.578 17 Y HA 0.213 4.812 4.550 0.082 0.000 0.339 17 Y C 1.609 177.495 175.900 -0.023 0.000 1.231 17 Y CA 0.637 58.752 58.100 0.025 0.000 1.461 17 Y CB 0.503 38.955 38.460 -0.013 0.000 1.323 17 Y HN 0.736 nan 8.280 nan 0.000 0.590 18 S N 1.048 116.320 115.700 -0.712 0.000 4.150 18 S HA -0.444 4.075 4.470 0.081 0.000 0.541 18 S C 1.317 175.756 174.600 -0.268 0.000 1.860 18 S CA 2.287 60.199 58.200 -0.479 0.000 4.226 18 S CB -2.293 60.711 63.200 -0.327 0.000 0.445 18 S HN 1.320 nan 8.310 nan 0.000 0.470 19 T N 0.948 115.331 114.554 -0.284 0.000 3.072 19 T HA 0.455 4.853 4.350 0.081 0.000 0.266 19 T C 2.232 176.728 174.700 -0.341 0.000 1.127 19 T CA 1.227 63.137 62.100 -0.316 0.000 1.107 19 T CB -1.323 67.349 68.868 -0.327 0.000 0.910 19 T HN 2.459 nan 8.240 nan 0.000 0.513 20 G N 0.706 109.296 108.800 -0.349 0.000 2.750 20 G HA2 -0.135 3.874 3.960 0.081 0.000 0.228 20 G HA3 -0.135 3.874 3.960 0.081 0.000 0.228 20 G C -0.412 174.432 174.900 -0.092 0.000 1.367 20 G CA -0.328 44.704 45.100 -0.112 0.000 0.871 20 G HN 0.654 nan 8.290 nan 0.000 0.560 21 T N 0.417 114.996 114.554 0.042 0.000 2.864 21 T HA 0.580 4.979 4.350 0.081 0.000 0.310 21 T C 1.220 175.977 174.700 0.095 0.000 1.040 21 T CA 0.480 62.649 62.100 0.117 0.000 0.977 21 T CB 1.162 70.165 68.868 0.224 0.000 0.976 21 T HN 1.359 nan 8.240 nan 0.000 0.459 22 T N -0.520 114.080 114.554 0.077 0.000 3.010 22 T HA 0.464 4.863 4.350 0.081 0.000 0.257 22 T C 1.577 176.335 174.700 0.097 0.000 1.020 22 T CA 0.315 62.461 62.100 0.077 0.000 0.938 22 T CB -0.007 68.880 68.868 0.033 0.000 1.049 22 T HN 0.829 nan 8.240 nan 0.000 0.522 23 G N 1.635 110.501 108.800 0.110 0.000 2.672 23 G HA2 -0.187 3.822 3.960 0.081 0.000 0.324 23 G HA3 -0.187 3.822 3.960 0.081 0.000 0.324 23 G C 0.886 175.814 174.900 0.047 0.000 1.286 23 G CA 0.184 45.339 45.100 0.093 0.000 1.004 23 G HN 1.214 nan 8.290 nan 0.000 0.548 24 G N -0.218 108.591 108.800 0.015 0.000 3.523 24 G HA2 0.459 4.468 3.960 0.081 0.000 0.270 24 G HA3 0.459 4.468 3.960 0.081 0.000 0.270 24 G C 1.661 176.533 174.900 -0.048 0.000 1.134 24 G CA 1.304 46.396 45.100 -0.014 0.000 0.825 24 G HN 1.751 nan 8.290 nan 0.000 0.534 25 S N 0.881 116.571 115.700 -0.017 0.000 2.407 25 S HA -0.174 4.345 4.470 0.081 0.000 0.235 25 S C 1.759 176.388 174.600 0.048 0.000 1.036 25 S CA 1.146 59.346 58.200 0.001 0.000 1.013 25 S CB -0.162 63.082 63.200 0.073 0.000 0.820 25 S HN 0.384 nan 8.310 nan 0.000 0.476 26 K N 1.730 122.154 120.400 0.039 0.000 2.476 26 K HA 0.417 4.786 4.320 0.081 0.000 0.196 26 K C 0.505 177.130 176.600 0.042 0.000 1.025 26 K CA 0.188 56.505 56.287 0.051 0.000 1.138 26 K CB -0.050 32.472 32.500 0.036 0.000 0.860 26 K HN 0.513 nan 8.250 nan 0.000 0.515 27 A N 2.042 124.875 122.820 0.021 0.000 2.567 27 A HA 0.052 4.421 4.320 0.081 0.000 0.240 27 A C 0.665 178.270 177.584 0.035 0.000 1.053 27 A CA -0.035 52.010 52.037 0.013 0.000 0.755 27 A CB 0.079 19.064 19.000 -0.025 0.000 0.978 27 A HN 0.356 nan 8.150 nan 0.000 0.507 28 S N 2.041 117.752 115.700 0.018 0.000 2.634 28 S HA 0.288 4.807 4.470 0.081 0.000 0.261 28 S C 1.452 176.049 174.600 -0.004 0.000 1.271 28 S CA -0.052 58.157 58.200 0.015 0.000 0.985 28 S CB 0.749 63.953 63.200 0.007 0.000 0.968 28 S HN 1.506 nan 8.310 nan 0.000 0.568 29 S N 1.304 117.002 115.700 -0.005 0.000 2.365 29 S HA -0.203 4.316 4.470 0.081 0.000 0.225 29 S C 1.904 176.457 174.600 -0.078 0.000 1.039 29 S CA 1.456 59.643 58.200 -0.021 0.000 1.033 29 S CB -1.588 61.603 63.200 -0.015 0.000 0.887 29 S HN 1.154 nan 8.310 nan 0.000 0.447 30 S N 1.713 117.363 115.700 -0.083 0.000 2.555 30 S HA 0.096 4.615 4.470 0.081 0.000 0.230 30 S C 0.759 175.204 174.600 -0.259 0.000 0.978 30 S CA 0.510 58.634 58.200 -0.128 0.000 0.934 30 S CB -0.685 62.479 63.200 -0.060 0.000 0.766 30 S HN 0.689 nan 8.310 nan 0.000 0.533 31 N N 0.471 119.024 118.700 -0.244 0.000 2.275 31 N HA 0.305 5.094 4.740 0.081 0.000 0.236 31 N C -1.291 173.983 175.510 -0.392 0.000 1.154 31 N CA -0.125 52.740 53.050 -0.308 0.000 0.866 31 N CB 1.350 39.814 38.487 -0.039 0.000 1.093 31 N HN 0.149 nan 8.380 nan 0.000 0.515 32 V N 1.617 121.266 119.914 -0.441 0.000 2.357 32 V HA 0.375 4.543 4.120 0.081 0.000 0.284 32 V C -0.934 174.992 176.094 -0.281 0.000 1.018 32 V CA -0.628 61.550 62.300 -0.202 0.000 0.841 32 V CB 0.183 32.020 31.823 0.024 0.000 0.991 32 V HN 0.127 nan 8.190 nan 0.000 0.437 33 Y N 1.629 122.002 120.300 0.121 0.000 2.485 33 Y HA 0.670 5.269 4.550 0.082 0.000 0.345 33 Y C 0.541 176.543 175.900 0.171 0.000 0.998 33 Y CA -0.858 57.304 58.100 0.105 0.000 1.059 33 Y CB 2.309 40.801 38.460 0.055 0.000 1.234 33 Y HN 0.455 nan 8.280 nan 0.000 0.461 34 T N 3.208 117.928 114.554 0.276 0.000 2.812 34 T HA 0.579 4.978 4.350 0.081 0.000 0.282 34 T C -0.921 173.870 174.700 0.151 0.000 0.990 34 T CA -0.735 61.490 62.100 0.209 0.000 0.960 34 T CB 0.739 69.673 68.868 0.111 0.000 0.948 34 T HN 0.555 nan 8.240 nan 0.000 0.438 35 V N 0.894 120.882 119.914 0.124 0.000 2.735 35 V HA 0.893 5.062 4.120 0.081 0.000 0.310 35 V C 0.268 176.393 176.094 0.052 0.000 1.061 35 V CA -0.772 61.573 62.300 0.075 0.000 0.913 35 V CB 2.052 33.906 31.823 0.050 0.000 1.005 35 V HN 0.872 nan 8.190 nan 0.000 0.428 36 S N 1.204 116.924 115.700 0.035 0.000 2.787 36 S HA 0.358 4.877 4.470 0.081 0.000 0.255 36 S C 0.086 174.694 174.600 0.014 0.000 1.051 36 S CA 0.138 58.350 58.200 0.020 0.000 1.124 36 S CB -0.634 62.576 63.200 0.016 0.000 1.104 36 S HN 1.383 nan 8.310 nan 0.000 0.623 37 N N 0.368 119.078 118.700 0.018 0.000 2.934 37 N HA 0.395 5.184 4.740 0.081 0.000 0.253 37 N C 0.119 175.642 175.510 0.021 0.000 1.466 37 N CA -1.135 51.925 53.050 0.016 0.000 0.858 37 N CB 0.698 39.193 38.487 0.013 0.000 1.459 37 N HN -0.112 nan 8.380 nan 0.000 0.532 38 R N -0.255 120.260 120.500 0.025 0.000 2.083 38 R HA -0.082 4.307 4.340 0.081 0.000 0.237 38 R C 0.640 176.947 176.300 0.012 0.000 1.137 38 R CA 1.734 57.851 56.100 0.030 0.000 0.951 38 R CB -0.493 29.831 30.300 0.039 0.000 0.851 38 R HN 0.597 nan 8.270 nan 0.000 0.434 39 N N 0.911 119.617 118.700 0.010 0.000 2.061 39 N HA -0.213 4.576 4.740 0.081 0.000 0.193 39 N C 1.790 177.293 175.510 -0.012 0.000 1.030 39 N CA 1.691 54.741 53.050 0.001 0.000 0.856 39 N CB -0.368 38.123 38.487 0.005 0.000 1.023 39 N HN 0.441 nan 8.380 nan 0.000 0.424 40 Q N -0.125 119.672 119.800 -0.005 0.000 2.119 40 Q HA -0.067 4.321 4.340 0.081 0.000 0.201 40 Q C 2.051 178.021 176.000 -0.049 0.000 0.972 40 Q CA 0.655 56.451 55.803 -0.011 0.000 0.847 40 Q CB -0.170 28.578 28.738 0.016 0.000 0.903 40 Q HN 0.223 nan 8.270 nan 0.000 0.433 41 L N 0.339 121.541 121.223 -0.036 0.000 1.994 41 L HA -0.155 4.234 4.340 0.081 0.000 0.208 41 L C 2.142 178.942 176.870 -0.116 0.000 1.071 41 L CA 1.521 56.323 54.840 -0.064 0.000 0.745 41 L CB -0.571 41.483 42.059 -0.008 0.000 0.892 41 L HN -0.025 nan 8.230 nan 0.000 0.431 42 V N -0.771 119.095 119.914 -0.080 0.000 2.343 42 V HA -0.274 3.895 4.120 0.081 0.000 0.247 42 V C 2.590 178.616 176.094 -0.113 0.000 1.051 42 V CA 1.860 64.108 62.300 -0.087 0.000 1.036 42 V CB -0.700 31.097 31.823 -0.043 0.000 0.654 42 V HN 0.525 nan 8.190 nan 0.000 0.451 43 S N 0.215 115.850 115.700 -0.108 0.000 2.356 43 S HA -0.194 4.325 4.470 0.081 0.000 0.223 43 S C 2.230 176.677 174.600 -0.255 0.000 1.032 43 S CA 1.492 59.617 58.200 -0.124 0.000 1.005 43 S CB -0.531 62.626 63.200 -0.073 0.000 0.867 43 S HN 0.664 nan 8.310 nan 0.000 0.449 44 A N 1.382 123.960 122.820 -0.403 0.000 1.902 44 A HA -0.015 4.353 4.320 0.081 0.000 0.217 44 A C 2.148 179.372 177.584 -0.599 0.000 1.181 44 A CA 1.208 52.710 52.037 -0.891 0.000 0.623 44 A CB -0.759 17.751 19.000 -0.816 0.000 0.818 44 A HN 0.444 nan 8.150 nan 0.000 0.443 45 L N -1.250 119.772 121.223 -0.336 0.000 2.046 45 L HA 0.059 4.448 4.340 0.081 0.000 0.208 45 L C 1.935 178.709 176.870 -0.160 0.000 1.077 45 L CA 0.766 55.471 54.840 -0.225 0.000 0.747 45 L CB -1.195 40.741 42.059 -0.205 0.000 0.896 45 L HN 0.700 nan 8.230 nan 0.000 0.432 46 G N 0.003 108.717 108.800 -0.144 0.000 2.564 46 G HA2 -0.311 3.698 3.960 0.081 0.000 0.273 46 G HA3 -0.311 3.698 3.960 0.081 0.000 0.273 46 G C -0.132 174.731 174.900 -0.062 0.000 1.242 46 G CA 0.187 45.236 45.100 -0.086 0.000 0.951 46 G HN 0.277 nan 8.290 nan 0.000 0.564 47 K N 0.543 120.921 120.400 -0.037 0.000 2.416 47 K HA 0.452 4.821 4.320 0.081 0.000 0.244 47 K C 1.617 178.205 176.600 -0.020 0.000 1.044 47 K CA -0.137 56.135 56.287 -0.026 0.000 0.972 47 K CB 0.855 33.347 32.500 -0.014 0.000 1.286 47 K HN 0.611 nan 8.250 nan 0.000 0.500 48 E N 0.364 120.557 120.200 -0.013 0.000 2.265 48 E HA -0.171 4.228 4.350 0.081 0.000 0.196 48 E C 1.401 178.001 176.600 0.000 0.000 0.996 48 E CA 1.651 58.048 56.400 -0.006 0.000 0.832 48 E CB -0.435 29.264 29.700 -0.002 0.000 0.756 48 E HN 0.712 nan 8.360 nan 0.000 0.491 49 T N -0.324 114.231 114.554 0.001 0.000 3.072 49 T HA -0.102 4.297 4.350 0.081 0.000 0.266 49 T C 1.154 175.860 174.700 0.010 0.000 1.127 49 T CA 0.472 62.576 62.100 0.007 0.000 1.107 49 T CB -0.274 68.599 68.868 0.007 0.000 0.910 49 T HN -0.103 nan 8.240 nan 0.000 0.513 50 N N 2.842 121.545 118.700 0.006 0.000 3.178 50 N HA 0.084 4.873 4.740 0.081 0.000 0.300 50 N C 1.052 176.573 175.510 0.018 0.000 1.242 50 N CA 0.168 53.225 53.050 0.013 0.000 1.192 50 N CB 0.016 38.503 38.487 -0.001 0.000 1.463 50 N HN 0.560 nan 8.380 nan 0.000 0.539 51 T N -3.109 111.458 114.554 0.022 0.000 3.086 51 T HA 0.040 4.439 4.350 0.081 0.000 0.250 51 T C 0.562 175.280 174.700 0.029 0.000 1.074 51 T CA -0.314 61.800 62.100 0.024 0.000 0.988 51 T CB -0.577 68.304 68.868 0.022 0.000 0.988 51 T HN 0.260 nan 8.240 nan 0.000 0.530 52 T N 2.996 117.571 114.554 0.035 0.000 2.946 52 T HA 0.253 4.652 4.350 0.081 0.000 0.311 52 T C -2.707 172.017 174.700 0.040 0.000 1.063 52 T CA -1.297 60.825 62.100 0.037 0.000 1.139 52 T CB -0.025 68.869 68.868 0.043 0.000 0.994 52 T HN 0.075 nan 8.240 nan 0.000 0.547 53 P HA 0.088 nan 4.420 nan 0.000 0.260 53 P C -0.193 177.128 177.300 0.034 0.000 1.172 53 P CA 0.190 63.306 63.100 0.028 0.000 0.760 53 P CB 0.195 31.907 31.700 0.020 0.000 0.773 54 K N 2.939 123.361 120.400 0.037 0.000 2.502 54 K HA 0.667 5.035 4.320 0.081 0.000 0.257 54 K C -1.412 175.198 176.600 0.017 0.000 0.938 54 K CA -0.915 55.415 56.287 0.072 0.000 0.819 54 K CB 1.740 34.351 32.500 0.185 0.000 1.333 54 K HN 0.192 nan 8.250 nan 0.000 0.434 55 I N 2.915 123.487 120.570 0.003 0.000 2.465 55 I HA 0.414 4.633 4.170 0.081 0.000 0.291 55 I C -0.756 175.350 176.117 -0.017 0.000 1.014 55 I CA -1.034 60.194 61.300 -0.122 0.000 1.093 55 I CB 1.883 39.705 38.000 -0.297 0.000 1.267 55 I HN 0.512 nan 8.210 nan 0.000 0.431 56 I N 6.326 126.833 120.570 -0.105 0.000 2.439 56 I HA 0.293 4.512 4.170 0.081 0.000 0.283 56 I C -1.141 174.915 176.117 -0.102 0.000 1.023 56 I CA -0.541 60.768 61.300 0.015 0.000 1.100 56 I CB 1.117 39.128 38.000 0.019 0.000 1.238 56 I HN 0.395 nan 8.210 nan 0.000 0.445 57 Y N 6.404 126.746 120.300 0.070 0.000 2.350 57 Y HA 0.434 5.033 4.550 0.082 0.000 0.340 57 Y C 0.420 176.339 175.900 0.032 0.000 1.006 57 Y CA -0.445 57.679 58.100 0.040 0.000 1.166 57 Y CB 0.860 39.341 38.460 0.035 0.000 1.168 57 Y HN 0.363 nan 8.280 nan 0.000 0.502 58 I N 4.590 125.239 120.570 0.130 0.000 2.342 58 I HA 0.194 4.413 4.170 0.081 0.000 0.291 58 I C -0.078 176.072 176.117 0.055 0.000 1.010 58 I CA -0.487 60.854 61.300 0.069 0.000 1.308 58 I CB 1.003 39.008 38.000 0.008 0.000 1.400 58 I HN 0.476 nan 8.210 nan 0.000 0.488 59 K N 5.797 126.222 120.400 0.042 0.000 2.367 59 K HA 0.558 4.927 4.320 0.081 0.000 0.263 59 K C 0.246 176.844 176.600 -0.004 0.000 1.000 59 K CA 0.025 56.324 56.287 0.020 0.000 0.891 59 K CB 1.056 33.571 32.500 0.024 0.000 1.117 59 K HN 0.864 nan 8.250 nan 0.000 0.443 60 G N 2.029 110.816 108.800 -0.021 0.000 2.553 60 G HA2 -0.249 3.760 3.960 0.081 0.000 0.242 60 G HA3 -0.249 3.760 3.960 0.081 0.000 0.242 60 G C -0.689 174.181 174.900 -0.050 0.000 1.277 60 G CA -0.464 44.617 45.100 -0.033 0.000 0.910 60 G HN 0.518 nan 8.290 nan 0.000 0.576 61 T N 1.216 115.743 114.554 -0.045 0.000 2.744 61 T HA 0.583 4.982 4.350 0.081 0.000 0.291 61 T C 0.465 175.141 174.700 -0.040 0.000 0.957 61 T CA -0.023 62.043 62.100 -0.056 0.000 1.002 61 T CB 0.676 69.514 68.868 -0.049 0.000 0.919 61 T HN 0.542 nan 8.240 nan 0.000 0.468 62 I N 3.495 124.036 120.570 -0.048 0.000 2.330 62 I HA 0.218 4.437 4.170 0.081 0.000 0.286 62 I C 0.032 176.143 176.117 -0.010 0.000 1.025 62 I CA -0.775 60.515 61.300 -0.016 0.000 1.197 62 I CB 1.003 39.008 38.000 0.008 0.000 1.358 62 I HN 0.479 nan 8.210 nan 0.000 0.467 63 D N 7.098 127.500 120.400 0.003 0.000 2.316 63 D HA 0.181 4.870 4.640 0.081 0.000 0.245 63 D C 0.716 177.042 176.300 0.042 0.000 1.171 63 D CA -0.218 53.792 54.000 0.017 0.000 0.856 63 D CB 1.185 41.992 40.800 0.012 0.000 1.090 63 D HN 0.341 nan 8.370 nan 0.000 0.476 64 M N 2.184 121.820 119.600 0.059 0.000 2.514 64 M HA 0.029 4.558 4.480 0.081 0.000 0.258 64 M C 0.375 176.735 176.300 0.100 0.000 1.119 64 M CA 0.284 55.631 55.300 0.078 0.000 1.111 64 M CB -0.329 32.324 32.600 0.088 0.000 1.390 64 M HN 0.310 nan 8.290 nan 0.000 0.475 65 N N 2.435 121.207 118.700 0.121 0.000 3.245 65 N HA 0.209 4.998 4.740 0.081 0.000 0.296 65 N C -0.565 175.019 175.510 0.124 0.000 1.254 65 N CA 0.114 53.285 53.050 0.202 0.000 1.190 65 N CB 0.495 39.140 38.487 0.263 0.000 1.460 65 N HN 0.125 nan 8.380 nan 0.000 0.538 66 V N -1.929 118.044 119.914 0.099 0.000 3.049 66 V HA 0.499 4.667 4.120 0.081 0.000 0.309 66 V C -0.231 175.891 176.094 0.046 0.000 1.148 66 V CA -1.241 61.086 62.300 0.045 0.000 0.990 66 V CB 2.144 33.985 31.823 0.030 0.000 1.039 66 V HN 0.125 nan 8.190 nan 0.000 0.430 67 D N 0.770 121.179 120.400 0.014 0.000 2.440 67 D HA 0.213 4.902 4.640 0.081 0.000 0.269 67 D C 0.484 176.795 176.300 0.019 0.000 1.249 67 D CA -0.127 53.884 54.000 0.017 0.000 1.055 67 D CB 0.320 41.116 40.800 -0.006 0.000 1.104 67 D HN 0.510 nan 8.370 nan 0.000 0.561 68 D N -1.378 119.032 120.400 0.017 0.000 2.348 68 D HA -0.058 4.630 4.640 0.081 0.000 0.216 68 D C 0.378 176.683 176.300 0.009 0.000 0.970 68 D CA 0.507 54.516 54.000 0.015 0.000 0.889 68 D CB -0.180 40.628 40.800 0.014 0.000 0.912 68 D HN 0.312 nan 8.370 nan 0.000 0.524 69 N N 0.207 118.910 118.700 0.005 0.000 2.235 69 N HA 0.119 4.908 4.740 0.081 0.000 0.209 69 N C 0.658 176.168 175.510 0.001 0.000 1.122 69 N CA -0.044 53.007 53.050 0.002 0.000 0.845 69 N CB 1.003 39.489 38.487 -0.002 0.000 1.004 69 N HN 0.139 nan 8.380 nan 0.000 0.499 70 L N -0.835 120.391 121.223 0.004 0.000 4.496 70 L HA -0.269 4.120 4.340 0.081 0.000 0.419 70 L C -0.244 176.624 176.870 -0.002 0.000 1.139 70 L CA 0.900 55.743 54.840 0.005 0.000 0.975 70 L CB -1.677 40.385 42.059 0.005 0.000 2.099 70 L HN 0.109 nan 8.230 nan 0.000 0.818 71 K N 1.392 121.786 120.400 -0.009 0.000 2.339 71 K HA 0.339 4.708 4.320 0.081 0.000 0.286 71 K C -2.074 174.509 176.600 -0.029 0.000 1.050 71 K CA -1.708 54.567 56.287 -0.021 0.000 0.956 71 K CB 0.551 33.034 32.500 -0.027 0.000 0.990 71 K HN -0.172 nan 8.250 nan 0.000 0.475 72 P HA -0.012 nan 4.420 nan 0.000 0.265 72 P C -0.800 176.450 177.300 -0.083 0.000 1.193 72 P CA 0.350 63.429 63.100 -0.036 0.000 0.765 72 P CB 0.479 32.160 31.700 -0.032 0.000 0.823 73 L N 2.379 123.536 121.223 -0.109 0.000 2.346 73 L HA 0.783 5.172 4.340 0.081 0.000 0.274 73 L C 0.951 177.626 176.870 -0.325 0.000 1.007 73 L CA -0.299 54.365 54.840 -0.293 0.000 0.818 73 L CB 2.127 43.907 42.059 -0.465 0.000 1.284 73 L HN 0.474 nan 8.230 nan 0.000 0.424 74 G N 0.640 109.153 108.800 -0.478 0.000 3.176 74 G HA2 0.385 4.394 3.960 0.081 0.000 0.272 74 G HA3 0.385 4.394 3.960 0.081 0.000 0.272 74 G C 0.386 174.808 174.900 -0.796 0.000 1.349 74 G CA -0.679 44.069 45.100 -0.586 0.000 0.953 74 G HN 0.564 nan 8.290 nan 0.000 0.559 75 L N -0.126 120.533 121.223 -0.940 0.000 1.997 75 L HA -0.172 4.217 4.340 0.081 0.000 0.216 75 L C 2.408 179.229 176.870 -0.082 0.000 1.074 75 L CA 1.614 56.136 54.840 -0.530 0.000 0.763 75 L CB -0.099 41.830 42.059 -0.217 0.000 0.890 75 L HN 0.440 nan 8.230 nan 0.000 0.434 76 N N -0.176 118.467 118.700 -0.095 0.000 2.453 76 N HA -0.155 4.634 4.740 0.081 0.000 0.183 76 N C 1.236 176.725 175.510 -0.036 0.000 1.041 76 N CA 1.194 54.241 53.050 -0.004 0.000 0.900 76 N CB -0.247 38.230 38.487 -0.015 0.000 0.961 76 N HN 0.512 nan 8.380 nan 0.000 0.443 77 D N -0.389 119.908 120.400 -0.171 0.000 2.194 77 D HA -0.083 4.606 4.640 0.081 0.000 0.204 77 D C 1.163 177.387 176.300 -0.127 0.000 0.964 77 D CA 0.852 54.717 54.000 -0.226 0.000 0.846 77 D CB 0.002 40.540 40.800 -0.437 0.000 0.962 77 D HN 0.322 nan 8.370 nan 0.000 0.490 78 Y N 0.984 121.335 120.300 0.084 0.000 2.490 78 Y HA 0.116 4.715 4.550 0.082 0.000 0.285 78 Y C 1.139 177.120 175.900 0.135 0.000 1.117 78 Y CA -0.172 58.027 58.100 0.164 0.000 1.262 78 Y CB -0.117 38.554 38.460 0.351 0.000 1.043 78 Y HN -0.260 nan 8.280 nan 0.000 0.553 79 K N 2.450 123.073 120.400 0.372 0.000 2.472 79 K HA -0.084 4.284 4.320 0.081 0.000 0.280 79 K C -0.516 176.147 176.600 0.105 0.000 1.028 79 K CA 0.091 56.532 56.287 0.258 0.000 1.045 79 K CB 0.103 32.837 32.500 0.390 0.000 0.902 79 K HN 0.120 nan 8.250 nan 0.000 0.478 80 D N 5.417 125.816 120.400 -0.002 0.000 2.455 80 D HA -0.011 4.677 4.640 0.081 0.000 0.241 80 D C -1.364 175.000 176.300 0.108 0.000 1.138 80 D CA -1.367 52.655 54.000 0.036 0.000 0.877 80 D CB 1.007 41.806 40.800 -0.003 0.000 1.187 80 D HN 0.321 nan 8.370 nan 0.000 0.451 81 P HA -0.187 nan 4.420 nan 0.000 0.218 81 P C 0.329 177.682 177.300 0.087 0.000 1.146 81 P CA 1.331 64.478 63.100 0.078 0.000 0.813 81 P CB 0.165 31.897 31.700 0.053 0.000 0.778 82 E N -2.481 117.780 120.200 0.102 0.000 2.447 82 E HA -0.035 4.364 4.350 0.081 0.000 0.195 82 E C 0.295 176.984 176.600 0.148 0.000 1.028 82 E CA -0.324 56.137 56.400 0.102 0.000 0.876 82 E CB -0.106 29.650 29.700 0.092 0.000 0.885 82 E HN 0.260 nan 8.360 nan 0.000 0.500 83 Y N 1.828 122.166 120.300 0.063 0.000 2.335 83 Y HA 0.177 4.775 4.550 0.080 0.000 0.331 83 Y C -0.777 175.194 175.900 0.118 0.000 1.094 83 Y CA -0.325 57.836 58.100 0.101 0.000 1.253 83 Y CB 0.771 39.276 38.460 0.074 0.000 1.203 83 Y HN -0.208 nan 8.280 nan 0.000 0.508 84 D N 5.142 125.175 120.400 -0.612 0.000 2.890 84 D HA 0.126 4.815 4.640 0.081 0.000 0.233 84 D C 0.033 175.955 176.300 -0.630 0.000 1.306 84 D CA -0.559 53.136 54.000 -0.508 0.000 0.929 84 D CB 1.161 41.841 40.800 -0.199 0.000 1.512 84 D HN 0.537 nan 8.370 nan 0.000 0.568 85 L N 4.005 124.896 121.223 -0.553 0.000 2.012 85 L HA -0.041 4.348 4.340 0.081 0.000 0.210 85 L C 1.570 178.313 176.870 -0.212 0.000 1.073 85 L CA 2.339 56.995 54.840 -0.307 0.000 0.748 85 L CB -0.688 41.286 42.059 -0.141 0.000 0.891 85 L HN 0.756 nan 8.230 nan 0.000 0.431 86 D N -0.878 119.402 120.400 -0.199 0.000 2.116 86 D HA -0.261 4.428 4.640 0.081 0.000 0.193 86 D C 2.078 178.293 176.300 -0.141 0.000 0.998 86 D CA 1.889 55.787 54.000 -0.170 0.000 0.836 86 D CB -0.006 40.717 40.800 -0.128 0.000 0.951 86 D HN 0.385 nan 8.370 nan 0.000 0.449 87 K N -1.352 118.966 120.400 -0.137 0.000 2.103 87 K HA -0.122 4.247 4.320 0.081 0.000 0.204 87 K C 2.071 178.581 176.600 -0.149 0.000 1.052 87 K CA 0.706 56.912 56.287 -0.135 0.000 0.945 87 K CB -0.296 32.132 32.500 -0.120 0.000 0.722 87 K HN 0.267 nan 8.250 nan 0.000 0.443 88 Y N 1.979 122.163 120.300 -0.194 0.000 2.128 88 Y HA -0.239 4.359 4.550 0.081 0.000 0.284 88 Y C 1.834 177.709 175.900 -0.042 0.000 1.154 88 Y CA 1.464 59.533 58.100 -0.052 0.000 1.149 88 Y CB -0.219 38.340 38.460 0.165 0.000 0.976 88 Y HN -0.074 nan 8.280 nan 0.000 0.505 89 L N 0.097 121.400 121.223 0.133 0.000 2.042 89 L HA -0.266 4.122 4.340 0.081 0.000 0.210 89 L C 2.612 179.484 176.870 0.002 0.000 1.076 89 L CA 1.918 56.794 54.840 0.060 0.000 0.749 89 L CB -0.553 41.373 42.059 -0.222 0.000 0.893 89 L HN 0.165 nan 8.230 nan 0.000 0.432 90 K N -0.056 120.277 120.400 -0.111 0.000 2.057 90 K HA -0.162 4.207 4.320 0.081 0.000 0.206 90 K C 2.152 178.614 176.600 -0.230 0.000 1.050 90 K CA 1.214 57.425 56.287 -0.126 0.000 0.935 90 K CB -0.066 32.361 32.500 -0.122 0.000 0.715 90 K HN 0.281 nan 8.250 nan 0.000 0.439 91 A N 0.087 122.622 122.820 -0.474 0.000 1.902 91 A HA -0.146 4.223 4.320 0.081 0.000 0.217 91 A C 1.100 178.109 177.584 -0.958 0.000 1.181 91 A CA 1.303 52.834 52.037 -0.844 0.000 0.623 91 A CB -0.424 17.706 19.000 -1.449 0.000 0.818 91 A HN 0.420 nan 8.150 nan 0.000 0.443 92 Y N -0.205 119.817 120.300 -0.462 0.000 2.584 92 Y HA 0.236 4.835 4.550 0.081 0.000 0.254 92 Y C 0.264 175.925 175.900 -0.399 0.000 1.177 92 Y CA -1.648 56.085 58.100 -0.612 0.000 1.216 92 Y CB -0.217 37.806 38.460 -0.728 0.000 1.172 92 Y HN 0.184 nan 8.280 nan 0.000 0.529 93 D N 2.705 122.972 120.400 -0.221 0.000 2.502 93 D HA -0.046 4.643 4.640 0.081 0.000 0.249 93 D C -1.696 174.461 176.300 -0.238 0.000 1.188 93 D CA -1.039 52.707 54.000 -0.423 0.000 0.890 93 D CB 1.421 42.174 40.800 -0.079 0.000 1.140 93 D HN 0.099 nan 8.370 nan 0.000 0.505 94 P HA -0.177 nan 4.420 nan 0.000 0.217 94 P C 1.462 178.764 177.300 0.003 0.000 1.148 94 P CA 1.003 64.076 63.100 -0.045 0.000 0.834 94 P CB 0.173 31.847 31.700 -0.043 0.000 0.783 95 S N -1.387 114.295 115.700 -0.030 0.000 2.383 95 S HA -0.162 4.357 4.470 0.081 0.000 0.229 95 S C 1.756 176.368 174.600 0.020 0.000 1.030 95 S CA 2.271 60.472 58.200 0.002 0.000 1.002 95 S CB -0.871 62.330 63.200 0.003 0.000 0.829 95 S HN 0.363 nan 8.310 nan 0.000 0.467 96 T N -3.854 110.726 114.554 0.045 0.000 2.987 96 T HA 0.122 4.520 4.350 0.081 0.000 0.248 96 T C 1.575 176.350 174.700 0.125 0.000 0.997 96 T CA -0.009 62.131 62.100 0.066 0.000 1.013 96 T CB -0.612 68.293 68.868 0.061 0.000 1.077 96 T HN 0.595 nan 8.240 nan 0.000 0.483 97 W N 2.956 124.232 121.300 -0.040 0.000 2.737 97 W HA 0.321 5.030 4.660 0.081 0.000 0.262 97 W C 1.111 177.638 176.519 0.012 0.000 1.282 97 W CA 0.890 58.237 57.345 0.003 0.000 1.386 97 W CB -0.181 29.311 29.460 0.054 0.000 1.099 97 W HN 0.589 nan 8.180 nan 0.000 0.621 98 G N 1.796 110.635 108.800 0.065 0.000 2.562 98 G HA2 -0.358 3.651 3.960 0.081 0.000 0.250 98 G HA3 -0.358 3.651 3.960 0.081 0.000 0.250 98 G C 0.399 175.343 174.900 0.073 0.000 1.269 98 G CA 0.443 45.536 45.100 -0.011 0.000 0.919 98 G HN 0.239 nan 8.290 nan 0.000 0.574 99 K N 0.781 121.181 120.400 0.000 0.000 2.399 99 K HA 0.114 4.483 4.320 0.081 0.000 0.204 99 K C 1.137 177.739 176.600 0.003 0.000 1.023 99 K CA 0.345 56.655 56.287 0.038 0.000 1.127 99 K CB 0.265 32.766 32.500 0.001 0.000 0.856 99 K HN 0.671 nan 8.250 nan 0.000 0.514 100 K N 1.393 121.744 120.400 -0.081 0.000 2.219 100 K HA 0.086 4.455 4.320 0.081 0.000 0.258 100 K C -0.207 176.511 176.600 0.196 0.000 1.008 100 K CA -0.391 55.854 56.287 -0.070 0.000 0.928 100 K CB 0.849 33.186 32.500 -0.272 0.000 0.983 100 K HN -0.083 nan 8.250 nan 0.000 0.484 101 E N 2.129 122.411 120.200 0.135 0.000 2.415 101 E HA 0.048 4.447 4.350 0.081 0.000 0.263 101 E C -2.036 174.744 176.600 0.300 0.000 0.995 101 E CA -1.911 54.567 56.400 0.129 0.000 0.915 101 E CB 0.327 30.045 29.700 0.030 0.000 0.951 101 E HN 0.346 nan 8.360 nan 0.000 0.449 102 P HA -0.074 nan 4.420 nan 0.000 0.261 102 P C -1.169 175.973 177.300 -0.263 0.000 1.183 102 P CA 0.488 63.203 63.100 -0.642 0.000 0.761 102 P CB 0.685 31.651 31.700 -1.223 0.000 0.785 103 S N 1.661 117.346 115.700 -0.026 0.000 2.656 103 S HA 0.868 5.386 4.470 0.081 0.000 0.273 103 S C -0.065 174.688 174.600 0.254 0.000 1.168 103 S CA -0.148 58.144 58.200 0.154 0.000 0.817 103 S CB 1.539 64.887 63.200 0.247 0.000 1.146 103 S HN 0.838 nan 8.310 nan 0.000 0.475 104 G N 0.597 109.519 108.800 0.204 0.000 2.587 104 G HA2 -0.097 3.912 3.960 0.081 0.000 0.212 104 G HA3 -0.097 3.912 3.960 0.081 0.000 0.212 104 G C 0.521 175.520 174.900 0.165 0.000 1.327 104 G CA 0.238 45.450 45.100 0.188 0.000 0.898 104 G HN 1.396 nan 8.290 nan 0.000 0.551 105 T N 0.609 115.238 114.554 0.126 0.000 2.652 105 T HA -0.145 4.254 4.350 0.081 0.000 0.267 105 T C 2.403 177.202 174.700 0.165 0.000 1.039 105 T CA 2.213 64.380 62.100 0.113 0.000 1.153 105 T CB -0.298 68.612 68.868 0.069 0.000 0.863 105 T HN 0.511 nan 8.240 nan 0.000 0.428 106 Q N 0.490 120.397 119.800 0.178 0.000 2.079 106 Q HA -0.079 4.310 4.340 0.081 0.000 0.200 106 Q C 2.438 178.767 176.000 0.548 0.000 0.974 106 Q CA 1.396 57.392 55.803 0.323 0.000 0.840 106 Q CB -0.472 28.371 28.738 0.176 0.000 0.898 106 Q HN 0.524 nan 8.270 nan 0.000 0.430 107 E N 1.364 121.849 120.200 0.475 0.000 2.077 107 E HA -0.179 4.220 4.350 0.081 0.000 0.193 107 E C 1.641 178.386 176.600 0.242 0.000 0.989 107 E CA 1.545 58.165 56.400 0.367 0.000 0.800 107 E CB -0.012 29.688 29.700 -0.001 0.000 0.746 107 E HN 0.394 nan 8.360 nan 0.000 0.452 108 E N -0.178 120.130 120.200 0.180 0.000 2.077 108 E HA -0.180 4.219 4.350 0.081 0.000 0.193 108 E C 2.030 178.692 176.600 0.104 0.000 0.989 108 E CA 1.045 57.515 56.400 0.116 0.000 0.800 108 E CB -0.235 29.524 29.700 0.097 0.000 0.746 108 E HN 0.402 nan 8.360 nan 0.000 0.452 109 A N 1.511 124.427 122.820 0.161 0.000 1.930 109 A HA -0.177 4.191 4.320 0.081 0.000 0.217 109 A C 2.106 179.712 177.584 0.037 0.000 1.175 109 A CA 1.182 53.305 52.037 0.144 0.000 0.627 109 A CB -0.382 18.765 19.000 0.245 0.000 0.815 109 A HN 0.055 nan 8.150 nan 0.000 0.443 110 R N -0.263 120.308 120.500 0.119 0.000 2.081 110 R HA -0.123 4.266 4.340 0.081 0.000 0.235 110 R C 2.316 178.466 176.300 -0.249 0.000 1.131 110 R CA 1.471 57.435 56.100 -0.227 0.000 0.960 110 R CB -0.427 29.914 30.300 0.068 0.000 0.856 110 R HN 0.441 nan 8.270 nan 0.000 0.436 111 A N 1.195 123.978 122.820 -0.063 0.000 1.902 111 A HA -0.163 4.205 4.320 0.081 0.000 0.217 111 A C 2.212 179.731 177.584 -0.108 0.000 1.181 111 A CA 1.332 53.332 52.037 -0.061 0.000 0.623 111 A CB -0.447 18.552 19.000 -0.002 0.000 0.818 111 A HN 0.344 nan 8.150 nan 0.000 0.443 112 R N -0.331 120.104 120.500 -0.108 0.000 2.081 112 R HA -0.078 4.311 4.340 0.081 0.000 0.235 112 R C 2.540 178.718 176.300 -0.204 0.000 1.131 112 R CA 1.511 57.547 56.100 -0.106 0.000 0.960 112 R CB -0.396 29.870 30.300 -0.057 0.000 0.856 112 R HN 0.529 nan 8.270 nan 0.000 0.436 113 S N 0.941 116.385 115.700 -0.425 0.000 2.370 113 S HA -0.225 4.293 4.470 0.081 0.000 0.226 113 S C 1.891 176.093 174.600 -0.663 0.000 1.033 113 S CA 1.214 58.923 58.200 -0.819 0.000 1.011 113 S CB -0.223 61.859 63.200 -1.863 0.000 0.852 113 S HN 0.384 nan 8.310 nan 0.000 0.457 114 Q N 1.211 120.738 119.800 -0.456 0.000 2.084 114 Q HA -0.164 4.225 4.340 0.081 0.000 0.202 114 Q C 1.823 177.843 176.000 0.035 0.000 0.978 114 Q CA 1.357 57.144 55.803 -0.027 0.000 0.844 114 Q CB -0.135 28.596 28.738 -0.012 0.000 0.898 114 Q HN 0.479 nan 8.270 nan 0.000 0.426 115 K N 0.137 120.522 120.400 -0.025 0.000 2.147 115 K HA -0.112 4.257 4.320 0.081 0.000 0.205 115 K C 1.864 178.472 176.600 0.014 0.000 1.049 115 K CA 1.255 57.550 56.287 0.013 0.000 0.936 115 K CB -0.056 32.443 32.500 -0.002 0.000 0.722 115 K HN 0.251 nan 8.250 nan 0.000 0.446 116 N N 1.227 119.923 118.700 -0.006 0.000 2.120 116 N HA -0.218 4.571 4.740 0.081 0.000 0.188 116 N C 1.824 177.327 175.510 -0.012 0.000 1.024 116 N CA 1.258 54.340 53.050 0.053 0.000 0.852 116 N CB -0.194 38.366 38.487 0.121 0.000 1.003 116 N HN 0.342 nan 8.380 nan 0.000 0.424 117 Q N 1.114 120.766 119.800 -0.247 0.000 2.083 117 Q HA -0.073 4.316 4.340 0.081 0.000 0.198 117 Q C 2.001 177.824 176.000 -0.296 0.000 0.969 117 Q CA 1.184 56.546 55.803 -0.736 0.000 0.838 117 Q CB 0.049 28.375 28.738 -0.687 0.000 0.900 117 Q HN 0.217 nan 8.270 nan 0.000 0.436 118 K N -0.032 120.343 120.400 -0.041 0.000 2.074 118 K HA -0.214 4.155 4.320 0.081 0.000 0.209 118 K C 1.888 178.478 176.600 -0.017 0.000 1.048 118 K CA 1.346 57.651 56.287 0.031 0.000 0.926 118 K CB -0.294 32.319 32.500 0.187 0.000 0.713 118 K HN 0.307 nan 8.250 nan 0.000 0.444 119 A N 1.323 124.145 122.820 0.004 0.000 1.978 119 A HA -0.163 4.206 4.320 0.081 0.000 0.220 119 A C 1.980 179.581 177.584 0.028 0.000 1.170 119 A CA 1.323 53.377 52.037 0.027 0.000 0.636 119 A CB -0.289 18.741 19.000 0.049 0.000 0.810 119 A HN 0.251 nan 8.150 nan 0.000 0.448 120 R N -0.749 119.765 120.500 0.023 0.000 2.087 120 R HA 0.017 4.405 4.340 0.081 0.000 0.216 120 R C 2.187 178.495 176.300 0.012 0.000 1.114 120 R CA 1.589 57.724 56.100 0.059 0.000 1.002 120 R CB -1.493 28.913 30.300 0.176 0.000 0.903 120 R HN 0.628 nan 8.270 nan 0.000 0.445 121 V N -1.712 118.150 119.914 -0.086 0.000 2.878 121 V HA 0.218 4.387 4.120 0.081 0.000 0.250 121 V C 1.274 177.332 176.094 -0.061 0.000 1.075 121 V CA 0.471 62.698 62.300 -0.121 0.000 1.096 121 V CB -0.275 31.340 31.823 -0.348 0.000 0.724 121 V HN 0.039 nan 8.190 nan 0.000 0.467 122 M N 1.704 121.271 119.600 -0.055 0.000 2.157 122 M HA 0.623 5.152 4.480 0.081 0.000 0.354 122 M C -1.490 174.839 176.300 0.049 0.000 1.170 122 M CA -0.231 55.090 55.300 0.034 0.000 1.060 122 M CB 1.485 34.123 32.600 0.064 0.000 1.615 122 M HN 0.134 nan 8.290 nan 0.000 0.460 123 V N 3.795 123.751 119.914 0.069 0.000 2.789 123 V HA 0.400 4.569 4.120 0.081 0.000 0.311 123 V C -0.961 175.115 176.094 -0.031 0.000 1.073 123 V CA -1.012 61.287 62.300 -0.003 0.000 0.921 123 V CB 2.336 34.124 31.823 -0.059 0.000 1.009 123 V HN 0.707 nan 8.190 nan 0.000 0.426 124 D N 3.546 123.918 120.400 -0.046 0.000 2.256 124 D HA 0.423 5.111 4.640 0.081 0.000 0.250 124 D C -0.320 175.918 176.300 -0.104 0.000 1.093 124 D CA -0.192 53.780 54.000 -0.047 0.000 0.882 124 D CB 1.359 42.146 40.800 -0.022 0.000 1.185 124 D HN 0.162 nan 8.370 nan 0.000 0.437 125 I N 4.368 124.882 120.570 -0.094 0.000 2.304 125 I HA 0.230 4.449 4.170 0.081 0.000 0.291 125 I C -2.011 174.077 176.117 -0.047 0.000 1.018 125 I CA -2.585 58.648 61.300 -0.111 0.000 1.260 125 I CB 0.611 38.552 38.000 -0.099 0.000 1.390 125 I HN 0.037 nan 8.210 nan 0.000 0.475 126 P HA 0.214 nan 4.420 nan 0.000 0.276 126 P C -0.369 176.935 177.300 0.006 0.000 1.261 126 P CA -0.477 62.612 63.100 -0.017 0.000 0.800 126 P CB 0.842 32.528 31.700 -0.023 0.000 1.066 127 A N 1.416 124.248 122.820 0.020 0.000 2.520 127 A HA 0.058 4.427 4.320 0.081 0.000 0.235 127 A C 0.656 178.262 177.584 0.036 0.000 1.065 127 A CA 0.111 52.170 52.037 0.037 0.000 0.764 127 A CB -1.100 17.923 19.000 0.038 0.000 1.002 127 A HN 0.749 nan 8.150 nan 0.000 0.502 128 N N 0.031 118.759 118.700 0.048 0.000 2.726 128 N HA -0.125 4.664 4.740 0.081 0.000 0.253 128 N C -0.658 174.874 175.510 0.036 0.000 1.059 128 N CA 1.499 54.575 53.050 0.043 0.000 0.701 128 N CB -1.578 36.929 38.487 0.034 0.000 0.899 128 N HN 0.721 nan 8.380 nan 0.000 0.548 129 T N 0.549 115.127 114.554 0.039 0.000 2.881 129 T HA 0.439 4.838 4.350 0.081 0.000 0.290 129 T C 0.106 174.821 174.700 0.024 0.000 1.000 129 T CA -0.319 61.794 62.100 0.022 0.000 0.978 129 T CB 2.180 71.051 68.868 0.005 0.000 0.997 129 T HN 0.030 nan 8.240 nan 0.000 0.443 130 T N 3.843 118.389 114.554 -0.014 0.000 2.770 130 T HA 0.595 4.994 4.350 0.081 0.000 0.283 130 T C -0.154 174.501 174.700 -0.076 0.000 0.988 130 T CA -0.480 61.599 62.100 -0.036 0.000 0.957 130 T CB 0.298 69.118 68.868 -0.081 0.000 0.930 130 T HN 0.428 nan 8.240 nan 0.000 0.443 131 I N 4.139 124.692 120.570 -0.028 0.000 2.389 131 I HA 0.601 4.820 4.170 0.081 0.000 0.288 131 I C -0.249 175.849 176.117 -0.031 0.000 0.999 131 I CA -1.174 60.116 61.300 -0.016 0.000 1.129 131 I CB 1.550 39.613 38.000 0.106 0.000 1.288 131 I HN 0.356 nan 8.210 nan 0.000 0.444 132 V N 2.004 121.854 119.914 -0.106 0.000 2.925 132 V HA 0.849 5.018 4.120 0.081 0.000 0.311 132 V C 0.166 176.241 176.094 -0.031 0.000 1.104 132 V CA -0.707 61.538 62.300 -0.091 0.000 0.954 132 V CB 1.486 33.225 31.823 -0.140 0.000 1.022 132 V HN 0.765 nan 8.190 nan 0.000 0.427 133 G N 1.765 110.546 108.800 -0.033 0.000 2.380 133 G HA2 0.472 4.480 3.960 0.081 0.000 0.262 133 G HA3 0.472 4.480 3.960 0.081 0.000 0.262 133 G C -0.019 174.910 174.900 0.048 0.000 1.243 133 G CA -0.246 44.843 45.100 -0.018 0.000 0.865 133 G HN 0.929 nan 8.290 nan 0.000 0.513 134 S N 0.867 116.617 115.700 0.082 0.000 2.513 134 S HA 0.668 5.186 4.470 0.081 0.000 0.276 134 S C 0.989 175.599 174.600 0.016 0.000 1.254 134 S CA 0.543 58.792 58.200 0.082 0.000 1.053 134 S CB 0.923 64.168 63.200 0.076 0.000 0.958 134 S HN 1.782 nan 8.310 nan 0.000 0.491 135 G N 2.697 111.499 108.800 0.003 0.000 2.598 135 G HA2 -0.266 3.742 3.960 0.081 0.000 0.244 135 G HA3 -0.266 3.742 3.960 0.081 0.000 0.244 135 G C 0.582 175.466 174.900 -0.027 0.000 1.302 135 G CA 0.174 45.264 45.100 -0.016 0.000 0.903 135 G HN 1.154 nan 8.290 nan 0.000 0.575 136 T N -2.354 112.182 114.554 -0.030 0.000 3.054 136 T HA 0.275 4.674 4.350 0.081 0.000 0.255 136 T C 1.061 175.736 174.700 -0.041 0.000 1.035 136 T CA 1.058 63.138 62.100 -0.033 0.000 0.941 136 T CB -0.067 68.786 68.868 -0.025 0.000 1.026 136 T HN 1.406 nan 8.240 nan 0.000 0.533 137 N N 1.008 119.681 118.700 -0.046 0.000 2.299 137 N HA 0.322 5.110 4.740 0.081 0.000 0.246 137 N C -0.033 175.432 175.510 -0.075 0.000 1.254 137 N CA -0.437 52.580 53.050 -0.054 0.000 0.879 137 N CB 0.265 38.729 38.487 -0.040 0.000 1.214 137 N HN 0.393 nan 8.380 nan 0.000 0.510 138 A N 1.032 123.799 122.820 -0.089 0.000 2.451 138 A HA 0.436 4.804 4.320 0.081 0.000 0.266 138 A C -0.062 177.404 177.584 -0.198 0.000 1.119 138 A CA 0.068 52.034 52.037 -0.118 0.000 0.786 138 A CB 0.230 19.167 19.000 -0.105 0.000 1.061 138 A HN 0.330 nan 8.150 nan 0.000 0.503 139 K N 1.519 121.797 120.400 -0.204 0.000 2.422 139 K HA 0.602 4.970 4.320 0.081 0.000 0.251 139 K C -1.569 174.852 176.600 -0.299 0.000 0.933 139 K CA -0.721 55.403 56.287 -0.272 0.000 0.798 139 K CB 2.709 35.102 32.500 -0.178 0.000 1.238 139 K HN 0.350 nan 8.250 nan 0.000 0.428 140 V N 2.857 122.503 119.914 -0.446 0.000 2.378 140 V HA 0.311 4.480 4.120 0.081 0.000 0.288 140 V C -0.715 175.265 176.094 -0.191 0.000 1.016 140 V CA -0.856 61.241 62.300 -0.339 0.000 0.840 140 V CB 1.628 33.102 31.823 -0.580 0.000 0.994 140 V HN 0.462 nan 8.190 nan 0.000 0.431 141 V N 4.134 123.998 119.914 -0.082 0.000 2.417 141 V HA 0.734 4.903 4.120 0.081 0.000 0.291 141 V C 1.162 177.269 176.094 0.021 0.000 1.024 141 V CA 0.564 62.847 62.300 -0.029 0.000 0.861 141 V CB 0.876 32.681 31.823 -0.030 0.000 0.985 141 V HN 1.123 nan 8.190 nan 0.000 0.436 142 G N 3.906 112.738 108.800 0.053 0.000 2.245 142 G HA2 -0.190 3.819 3.960 0.081 0.000 0.264 142 G HA3 -0.190 3.819 3.960 0.081 0.000 0.264 142 G C 0.628 175.563 174.900 0.058 0.000 0.985 142 G CA 0.070 45.215 45.100 0.075 0.000 0.625 142 G HN 1.352 nan 8.290 nan 0.000 0.536 143 G N -0.395 108.450 108.800 0.075 0.000 2.503 143 G HA2 0.466 4.475 3.960 0.081 0.000 0.257 143 G HA3 0.466 4.475 3.960 0.081 0.000 0.257 143 G C -0.233 174.743 174.900 0.126 0.000 1.214 143 G CA 0.242 45.409 45.100 0.110 0.000 0.839 143 G HN 0.660 nan 8.290 nan 0.000 0.559 144 N N 0.418 119.221 118.700 0.171 0.000 2.617 144 N HA 0.293 5.082 4.740 0.081 0.000 0.263 144 N C -1.005 174.719 175.510 0.357 0.000 1.074 144 N CA -0.668 52.500 53.050 0.197 0.000 0.841 144 N CB 0.583 39.173 38.487 0.173 0.000 1.221 144 N HN 0.130 nan 8.380 nan 0.000 0.529 145 F N 1.878 121.876 119.950 0.079 0.000 2.456 145 F HA 0.199 4.777 4.527 0.085 0.000 0.358 145 F C 0.813 176.634 175.800 0.036 0.000 1.095 145 F CA -0.407 57.633 58.000 0.067 0.000 1.216 145 F CB 1.001 40.051 39.000 0.083 0.000 1.125 145 F HN 0.464 nan 8.300 nan 0.000 0.549 146 Q N 4.014 123.923 119.800 0.180 0.000 2.316 146 Q HA 0.613 5.002 4.340 0.081 0.000 0.264 146 Q C -1.434 174.607 176.000 0.068 0.000 0.987 146 Q CA -0.568 55.300 55.803 0.108 0.000 0.852 146 Q CB 1.280 30.067 28.738 0.082 0.000 1.287 146 Q HN 0.640 nan 8.270 nan 0.000 0.448 147 I N 4.472 125.081 120.570 0.065 0.000 2.390 147 I HA 0.263 4.482 4.170 0.081 0.000 0.283 147 I C 0.293 176.429 176.117 0.031 0.000 1.016 147 I CA -0.395 60.933 61.300 0.048 0.000 1.151 147 I CB 1.334 39.374 38.000 0.066 0.000 1.293 147 I HN 0.621 nan 8.210 nan 0.000 0.458 148 K N 2.962 123.376 120.400 0.023 0.000 2.353 148 K HA 0.153 4.522 4.320 0.081 0.000 0.195 148 K C 0.813 177.424 176.600 0.019 0.000 1.031 148 K CA 0.068 56.364 56.287 0.014 0.000 1.079 148 K CB 0.568 33.074 32.500 0.010 0.000 0.857 148 K HN 0.703 nan 8.250 nan 0.000 0.535 149 S N 0.485 116.203 115.700 0.030 0.000 2.694 149 S HA 0.226 4.744 4.470 0.081 0.000 0.278 149 S C -0.495 174.146 174.600 0.068 0.000 1.152 149 S CA -0.852 57.373 58.200 0.042 0.000 1.010 149 S CB 1.420 64.642 63.200 0.036 0.000 1.104 149 S HN 0.059 nan 8.310 nan 0.000 0.547 150 D N -0.343 120.111 120.400 0.089 0.000 2.163 150 D HA 0.448 5.136 4.640 0.081 0.000 0.248 150 D C -0.728 175.655 176.300 0.139 0.000 1.035 150 D CA 0.012 54.099 54.000 0.145 0.000 0.872 150 D CB 0.408 41.310 40.800 0.171 0.000 1.183 150 D HN 0.666 nan 8.370 nan 0.000 0.445 151 N N 2.315 121.130 118.700 0.191 0.000 2.744 151 N HA -0.137 4.652 4.740 0.081 0.000 0.263 151 N C -2.056 173.538 175.510 0.139 0.000 1.150 151 N CA 0.381 53.530 53.050 0.164 0.000 0.668 151 N CB -0.950 37.593 38.487 0.094 0.000 0.908 151 N HN 0.138 nan 8.380 nan 0.000 0.562 152 V N 3.542 123.558 119.914 0.169 0.000 2.638 152 V HA 0.614 4.783 4.120 0.081 0.000 0.306 152 V C 0.505 176.717 176.094 0.197 0.000 1.052 152 V CA -0.637 61.752 62.300 0.148 0.000 0.885 152 V CB 1.957 33.852 31.823 0.120 0.000 0.999 152 V HN 0.303 nan 8.190 nan 0.000 0.424 153 I N 5.429 126.101 120.570 0.170 0.000 2.433 153 I HA 0.569 4.788 4.170 0.081 0.000 0.292 153 I C -0.858 175.316 176.117 0.094 0.000 1.001 153 I CA -0.463 60.944 61.300 0.180 0.000 1.119 153 I CB 1.955 40.079 38.000 0.207 0.000 1.289 153 I HN 0.426 nan 8.210 nan 0.000 0.438 154 I N 6.472 127.078 120.570 0.060 0.000 2.468 154 I HA 0.503 4.722 4.170 0.081 0.000 0.285 154 I C -0.576 175.520 176.117 -0.036 0.000 1.039 154 I CA -0.537 60.814 61.300 0.086 0.000 1.074 154 I CB 1.598 39.734 38.000 0.227 0.000 1.228 154 I HN 0.517 nan 8.210 nan 0.000 0.436 155 R N 3.617 124.080 120.500 -0.062 0.000 2.698 155 R HA 0.399 4.787 4.340 0.081 0.000 0.275 155 R C -0.236 176.015 176.300 -0.083 0.000 1.001 155 R CA -1.167 54.854 56.100 -0.132 0.000 0.896 155 R CB 1.510 31.659 30.300 -0.253 0.000 1.218 155 R HN 0.641 nan 8.270 nan 0.000 0.462 156 N N 0.606 119.264 118.700 -0.070 0.000 2.754 156 N HA -0.169 4.620 4.740 0.081 0.000 0.248 156 N C -1.519 173.916 175.510 -0.125 0.000 1.093 156 N CA 0.688 53.694 53.050 -0.073 0.000 0.699 156 N CB -0.802 37.642 38.487 -0.072 0.000 1.016 156 N HN 0.544 nan 8.380 nan 0.000 0.552 157 I N 0.249 120.704 120.570 -0.191 0.000 2.509 157 I HA 0.229 4.447 4.170 0.081 0.000 0.293 157 I C 0.368 176.199 176.117 -0.477 0.000 1.020 157 I CA -0.748 60.327 61.300 -0.375 0.000 1.088 157 I CB 1.842 39.492 38.000 -0.583 0.000 1.267 157 I HN 0.098 nan 8.210 nan 0.000 0.430 158 E N 5.936 125.861 120.200 -0.459 0.000 2.089 158 E HA 0.300 4.699 4.350 0.081 0.000 0.284 158 E C -1.406 174.863 176.600 -0.551 0.000 1.023 158 E CA -0.535 55.612 56.400 -0.422 0.000 0.819 158 E CB 0.591 30.140 29.700 -0.251 0.000 1.076 158 E HN 0.311 nan 8.360 nan 0.000 0.396 159 F N 3.431 123.078 119.950 -0.505 0.000 2.424 159 F HA 0.221 4.796 4.527 0.081 0.000 0.356 159 F C 0.626 176.272 175.800 -0.258 0.000 1.110 159 F CA -0.246 57.525 58.000 -0.382 0.000 1.161 159 F CB 1.099 39.864 39.000 -0.393 0.000 1.115 159 F HN 0.312 nan 8.300 nan 0.000 0.507 160 Q N 1.965 121.743 119.800 -0.036 0.000 2.333 160 Q HA 0.237 4.626 4.340 0.081 0.000 0.267 160 Q C -0.878 175.145 176.000 0.039 0.000 1.012 160 Q CA -1.013 54.770 55.803 -0.034 0.000 0.824 160 Q CB 1.992 30.695 28.738 -0.058 0.000 1.290 160 Q HN 0.614 nan 8.270 nan 0.000 0.449 161 D N 1.762 122.197 120.400 0.058 0.000 2.828 161 D HA -0.186 4.503 4.640 0.081 0.000 0.241 161 D C -0.996 175.465 176.300 0.268 0.000 1.142 161 D CA 0.713 54.826 54.000 0.189 0.000 0.755 161 D CB -0.574 40.329 40.800 0.171 0.000 1.014 161 D HN 0.691 nan 8.370 nan 0.000 0.420 162 A N 2.678 125.666 122.820 0.279 0.000 2.655 162 A HA 0.323 4.692 4.320 0.081 0.000 0.297 162 A C -0.310 177.522 177.584 0.414 0.000 1.461 162 A CA -0.172 52.041 52.037 0.293 0.000 1.146 162 A CB -0.261 18.891 19.000 0.254 0.000 1.108 162 A HN 0.422 nan 8.150 nan 0.000 0.550 163 Y N 2.072 122.464 120.300 0.153 0.000 2.331 163 Y HA 0.423 5.025 4.550 0.086 0.000 0.338 163 Y C -0.362 175.531 175.900 -0.013 0.000 0.992 163 Y CA -1.010 57.069 58.100 -0.034 0.000 1.121 163 Y CB 1.243 39.562 38.460 -0.236 0.000 1.184 163 Y HN 0.598 nan 8.280 nan 0.000 0.469 164 D N 4.682 124.955 120.400 -0.211 0.000 2.349 164 D HA 0.081 4.769 4.640 0.081 0.000 0.232 164 D C -0.098 176.042 176.300 -0.266 0.000 1.071 164 D CA -0.143 53.841 54.000 -0.027 0.000 0.832 164 D CB 0.648 41.338 40.800 -0.184 0.000 1.086 164 D HN 0.660 nan 8.370 nan 0.000 0.504 165 Y N 2.381 122.635 120.300 -0.077 0.000 2.574 165 Y HA 0.018 4.622 4.550 0.090 0.000 0.294 165 Y C 0.519 175.915 175.900 -0.840 0.000 1.142 165 Y CA 0.634 58.474 58.100 -0.432 0.000 1.314 165 Y CB 0.008 38.062 38.460 -0.676 0.000 0.991 165 Y HN 0.299 nan 8.280 nan 0.000 0.555 166 F N -0.396 119.599 119.950 0.075 0.000 2.564 166 F HA 0.396 4.973 4.527 0.083 0.000 0.329 166 F C -2.607 173.118 175.800 -0.126 0.000 1.458 166 F CA -3.225 54.733 58.000 -0.070 0.000 1.117 166 F CB 0.095 38.983 39.000 -0.187 0.000 1.383 166 F HN -0.227 nan 8.300 nan 0.000 0.571 167 P HA -0.034 nan 4.420 nan 0.000 0.266 167 P C -0.399 177.098 177.300 0.329 0.000 1.195 167 P CA 0.100 63.162 63.100 -0.063 0.000 0.768 167 P CB 0.720 32.142 31.700 -0.464 0.000 0.838 168 Q N 2.965 122.953 119.800 0.313 0.000 2.271 168 Q HA 0.171 4.560 4.340 0.081 0.000 0.258 168 Q C -1.055 175.141 176.000 0.327 0.000 0.936 168 Q CA -0.724 55.277 55.803 0.330 0.000 0.909 168 Q CB 0.981 29.800 28.738 0.135 0.000 1.253 168 Q HN 0.572 nan 8.270 nan 0.000 0.440 169 W N 5.251 126.533 121.300 -0.030 0.000 2.287 169 W HA 0.201 4.903 4.660 0.070 0.000 0.313 169 W C -1.103 175.254 176.519 -0.270 0.000 1.267 169 W CA -0.247 56.770 57.345 -0.546 0.000 1.201 169 W CB 1.128 30.170 29.460 -0.696 0.000 1.196 169 W HN 0.650 nan 8.180 nan 0.000 0.536 170 D N 8.620 128.399 120.400 -1.036 0.000 2.420 170 D HA 0.213 4.902 4.640 0.081 0.000 0.255 170 D C -1.436 174.051 176.300 -1.354 0.000 1.185 170 D CA -2.396 51.056 54.000 -0.914 0.000 0.904 170 D CB 1.833 42.350 40.800 -0.473 0.000 1.102 170 D HN 0.115 nan 8.370 nan 0.000 0.534 171 P HA -0.076 nan 4.420 nan 0.000 0.225 171 P C 0.821 177.889 177.300 -0.388 0.000 1.148 171 P CA 0.955 63.593 63.100 -0.769 0.000 0.779 171 P CB 0.119 31.724 31.700 -0.159 0.000 0.780 172 T N -5.351 109.000 114.554 -0.338 0.000 3.092 172 T HA 0.105 4.503 4.350 0.081 0.000 0.258 172 T C 0.444 175.033 174.700 -0.185 0.000 1.031 172 T CA -0.290 61.694 62.100 -0.195 0.000 0.925 172 T CB -0.558 68.230 68.868 -0.133 0.000 1.036 172 T HN -0.155 nan 8.240 nan 0.000 0.544 173 D N 2.260 122.505 120.400 -0.259 0.000 2.435 173 D HA 0.457 5.146 4.640 0.081 0.000 0.230 173 D C 0.938 177.160 176.300 -0.129 0.000 1.215 173 D CA 1.052 54.940 54.000 -0.188 0.000 0.947 173 D CB -0.322 40.346 40.800 -0.220 0.000 1.048 173 D HN 0.681 nan 8.370 nan 0.000 0.512 174 G N 2.435 111.191 108.800 -0.074 0.000 2.756 174 G HA2 -0.220 3.789 3.960 0.081 0.000 0.678 174 G HA3 -0.220 3.789 3.960 0.081 0.000 0.678 174 G C 0.976 175.861 174.900 -0.025 0.000 1.349 174 G CA 0.024 45.106 45.100 -0.029 0.000 0.847 174 G HN 0.684 nan 8.290 nan 0.000 0.548 175 S N -1.407 114.296 115.700 0.005 0.000 2.447 175 S HA 0.074 4.593 4.470 0.081 0.000 0.233 175 S C 1.939 176.561 174.600 0.037 0.000 1.006 175 S CA 1.974 60.182 58.200 0.014 0.000 0.957 175 S CB -0.139 63.073 63.200 0.021 0.000 0.773 175 S HN 2.241 nan 8.310 nan 0.000 0.507 176 S N -0.211 115.526 115.700 0.062 0.000 2.730 176 S HA 0.600 5.119 4.470 0.081 0.000 0.244 176 S C 0.887 175.601 174.600 0.189 0.000 1.022 176 S CA -0.075 58.204 58.200 0.132 0.000 1.014 176 S CB -0.177 63.117 63.200 0.156 0.000 0.963 176 S HN 1.442 nan 8.310 nan 0.000 0.540 177 G N 1.346 110.148 108.800 0.003 0.000 2.829 177 G HA2 -0.049 3.960 3.960 0.081 0.000 0.628 177 G HA3 -0.049 3.960 3.960 0.081 0.000 0.628 177 G C -1.183 173.609 174.900 -0.180 0.000 1.412 177 G CA -0.555 44.363 45.100 -0.303 0.000 0.864 177 G HN 0.523 nan 8.290 nan 0.000 0.544 178 N N -1.300 117.125 118.700 -0.458 0.000 2.598 178 N HA 0.416 5.204 4.740 0.081 0.000 0.263 178 N C -1.355 174.116 175.510 -0.065 0.000 1.254 178 N CA -0.582 52.446 53.050 -0.038 0.000 0.863 178 N CB 1.351 39.833 38.487 -0.009 0.000 1.586 178 N HN 0.558 nan 8.380 nan 0.000 0.491 179 W N 0.964 122.442 121.300 0.296 0.000 2.316 179 W HA 0.445 5.144 4.660 0.065 0.000 0.311 179 W C 0.453 176.991 176.519 0.032 0.000 1.217 179 W CA -0.338 57.154 57.345 0.245 0.000 1.199 179 W CB 0.636 30.242 29.460 0.243 0.000 1.202 179 W HN 0.110 nan 8.180 nan 0.000 0.528 180 N N 2.008 120.821 118.700 0.188 0.000 2.284 180 N HA 0.458 5.247 4.740 0.081 0.000 0.300 180 N C -0.985 174.514 175.510 -0.018 0.000 1.047 180 N CA -0.522 52.552 53.050 0.041 0.000 0.821 180 N CB 2.242 40.719 38.487 -0.016 0.000 1.337 180 N HN 0.225 nan 8.380 nan 0.000 0.482 181 S N 0.581 116.224 115.700 -0.095 0.000 2.726 181 S HA 0.346 4.865 4.470 0.081 0.000 0.308 181 S C 0.758 175.223 174.600 -0.225 0.000 1.115 181 S CA -0.461 57.624 58.200 -0.191 0.000 0.965 181 S CB 2.165 65.213 63.200 -0.253 0.000 1.145 181 S HN 0.446 nan 8.310 nan 0.000 0.532 182 Q N -0.323 119.215 119.800 -0.438 0.000 2.392 182 Q HA 0.186 4.575 4.340 0.081 0.000 0.219 182 Q C -0.893 174.868 176.000 -0.398 0.000 0.895 182 Q CA 0.762 56.265 55.803 -0.501 0.000 0.929 182 Q CB 0.191 28.500 28.738 -0.715 0.000 1.077 182 Q HN 0.628 nan 8.270 nan 0.000 0.532 183 Y N 1.401 121.719 120.300 0.030 0.000 2.326 183 Y HA 0.302 4.900 4.550 0.081 0.000 0.337 183 Y C 0.216 176.160 175.900 0.073 0.000 1.023 183 Y CA -1.395 56.738 58.100 0.054 0.000 1.143 183 Y CB 0.750 39.249 38.460 0.064 0.000 1.183 183 Y HN -0.163 nan 8.280 nan 0.000 0.485 184 D N 1.252 121.774 120.400 0.204 0.000 2.387 184 D HA 0.177 4.866 4.640 0.081 0.000 0.255 184 D C 0.374 176.726 176.300 0.088 0.000 1.081 184 D CA -0.416 53.650 54.000 0.110 0.000 0.994 184 D CB 1.016 41.846 40.800 0.051 0.000 1.127 184 D HN 0.550 nan 8.370 nan 0.000 0.513 185 N N -0.408 118.291 118.700 -0.001 0.000 2.106 185 N HA 0.017 4.806 4.740 0.081 0.000 0.188 185 N C 0.044 175.426 175.510 -0.213 0.000 1.029 185 N CA 0.854 53.864 53.050 -0.067 0.000 0.848 185 N CB 0.202 38.687 38.487 -0.003 0.000 1.007 185 N HN 0.333 nan 8.380 nan 0.000 0.423 186 I N -0.012 120.442 120.570 -0.193 0.000 2.499 186 I HA 0.228 4.447 4.170 0.081 0.000 0.288 186 I C -1.074 175.030 176.117 -0.021 0.000 1.048 186 I CA -0.575 60.659 61.300 -0.110 0.000 1.062 186 I CB 2.382 40.277 38.000 -0.174 0.000 1.238 186 I HN -0.144 nan 8.210 nan 0.000 0.426 187 T N 6.700 121.283 114.554 0.047 0.000 2.786 187 T HA 0.550 4.949 4.350 0.081 0.000 0.283 187 T C -0.086 174.644 174.700 0.049 0.000 0.992 187 T CA -0.300 61.830 62.100 0.051 0.000 0.954 187 T CB 0.997 69.905 68.868 0.068 0.000 0.934 187 T HN 0.276 nan 8.240 nan 0.000 0.440 188 I N 4.116 124.706 120.570 0.033 0.000 2.287 188 I HA 0.242 4.461 4.170 0.081 0.000 0.290 188 I C 0.424 176.541 176.117 0.000 0.000 1.069 188 I CA -0.540 60.769 61.300 0.014 0.000 1.237 188 I CB 0.297 38.289 38.000 -0.013 0.000 1.418 188 I HN 0.428 nan 8.210 nan 0.000 0.481 189 N N 5.507 124.210 118.700 0.006 0.000 2.955 189 N HA 0.244 5.033 4.740 0.081 0.000 0.242 189 N C 0.764 176.262 175.510 -0.019 0.000 1.123 189 N CA 0.298 53.346 53.050 -0.003 0.000 0.949 189 N CB 0.797 39.291 38.487 0.011 0.000 1.214 189 N HN 0.823 nan 8.380 nan 0.000 0.504 190 G N 1.413 110.187 108.800 -0.043 0.000 2.184 190 G HA2 -0.226 3.783 3.960 0.081 0.000 0.264 190 G HA3 -0.226 3.783 3.960 0.081 0.000 0.264 190 G C 0.554 175.423 174.900 -0.051 0.000 0.975 190 G CA 0.076 45.141 45.100 -0.058 0.000 0.642 190 G HN 0.806 nan 8.290 nan 0.000 0.536 191 G N -0.072 108.707 108.800 -0.035 0.000 2.491 191 G HA2 0.629 4.638 3.960 0.081 0.000 0.242 191 G HA3 0.629 4.638 3.960 0.081 0.000 0.242 191 G C 0.323 175.202 174.900 -0.035 0.000 1.266 191 G CA 1.146 46.239 45.100 -0.010 0.000 0.844 191 G HN 1.496 nan 8.290 nan 0.000 0.571 192 T N -1.977 112.586 114.554 0.015 0.000 2.903 192 T HA 0.491 4.890 4.350 0.081 0.000 0.299 192 T C -0.395 174.380 174.700 0.126 0.000 1.093 192 T CA -0.796 61.300 62.100 -0.007 0.000 1.002 192 T CB 1.227 70.100 68.868 0.009 0.000 1.127 192 T HN 0.881 nan 8.240 nan 0.000 0.488 193 H N -0.409 118.795 119.070 0.224 0.000 2.794 193 H HA -0.087 4.518 4.556 0.082 0.000 0.324 193 H C -0.760 174.681 175.328 0.188 0.000 1.037 193 H CA 0.585 56.763 56.048 0.217 0.000 1.062 193 H CB -1.527 28.341 29.762 0.176 0.000 1.622 193 H HN 0.638 nan 8.280 nan 0.000 0.371 194 I N 1.082 121.817 120.570 0.274 0.000 2.582 194 I HA 0.272 4.491 4.170 0.081 0.000 0.292 194 I C -0.621 175.716 176.117 0.368 0.000 1.066 194 I CA -0.692 60.768 61.300 0.266 0.000 1.053 194 I CB 1.553 39.657 38.000 0.173 0.000 1.241 194 I HN 0.288 nan 8.210 nan 0.000 0.421 195 W N 8.288 129.680 121.300 0.154 0.000 2.475 195 W HA 0.650 5.358 4.660 0.081 0.000 0.320 195 W C -1.632 174.980 176.519 0.155 0.000 1.022 195 W CA -1.296 56.145 57.345 0.160 0.000 1.240 195 W CB 1.070 30.629 29.460 0.164 0.000 1.328 195 W HN 0.186 nan 8.180 nan 0.000 0.439 196 I N 6.101 126.796 120.570 0.209 0.000 2.354 196 I HA 0.235 4.454 4.170 0.081 0.000 0.286 196 I C -0.660 175.412 176.117 -0.075 0.000 1.007 196 I CA -0.348 60.981 61.300 0.049 0.000 1.167 196 I CB 1.371 39.466 38.000 0.158 0.000 1.320 196 I HN 0.337 nan 8.210 nan 0.000 0.458 197 D N 3.558 123.779 120.400 -0.300 0.000 2.819 197 D HA 0.391 5.080 4.640 0.081 0.000 0.232 197 D C -0.277 175.966 176.300 -0.096 0.000 1.160 197 D CA -0.384 53.448 54.000 -0.280 0.000 0.858 197 D CB 0.885 41.225 40.800 -0.766 0.000 1.610 197 D HN 0.545 nan 8.370 nan 0.000 0.481 198 H N 0.360 119.406 119.070 -0.040 0.000 2.741 198 H HA -0.202 4.404 4.556 0.083 0.000 0.305 198 H C -0.621 174.653 175.328 -0.089 0.000 1.169 198 H CA 0.823 56.849 56.048 -0.037 0.000 1.144 198 H CB -1.518 28.197 29.762 -0.080 0.000 1.397 198 H HN 0.296 nan 8.280 nan 0.000 0.409 199 C N -0.348 118.920 119.300 -0.054 0.000 2.358 199 C HA 0.617 5.125 4.460 0.081 0.000 0.354 199 C C 0.980 175.757 174.990 -0.356 0.000 1.183 199 C CA -0.388 58.495 59.018 -0.225 0.000 2.150 199 C CB 1.836 29.403 27.740 -0.289 0.000 2.361 199 C HN 0.525 nan 8.230 nan 0.000 0.535 200 T N 1.655 115.899 114.554 -0.516 0.000 2.829 200 T HA 0.644 5.043 4.350 0.081 0.000 0.280 200 T C -1.123 173.100 174.700 -0.795 0.000 0.999 200 T CA -0.005 61.822 62.100 -0.454 0.000 0.983 200 T CB 0.525 69.278 68.868 -0.191 0.000 0.968 200 T HN 0.392 nan 8.240 nan 0.000 0.446 201 F N 3.642 123.369 119.950 -0.373 0.000 2.507 201 F HA 0.568 5.143 4.527 0.080 0.000 0.328 201 F C 0.378 175.873 175.800 -0.509 0.000 1.136 201 F CA -0.954 56.828 58.000 -0.363 0.000 0.930 201 F CB 1.506 40.264 39.000 -0.404 0.000 1.166 201 F HN 0.635 nan 8.300 nan 0.000 0.436 202 N N -0.812 117.695 118.700 -0.321 0.000 3.039 202 N HA 0.359 5.148 4.740 0.081 0.000 0.257 202 N C -1.076 174.293 175.510 -0.235 0.000 1.497 202 N CA -0.872 51.907 53.050 -0.451 0.000 0.861 202 N CB 0.924 38.918 38.487 -0.822 0.000 1.479 202 N HN 0.158 nan 8.380 nan 0.000 0.547 203 D N -0.904 119.378 120.400 -0.197 0.000 2.358 203 D HA 0.265 4.954 4.640 0.081 0.000 0.224 203 D C 1.146 177.448 176.300 0.003 0.000 1.123 203 D CA 0.868 54.777 54.000 -0.152 0.000 0.833 203 D CB -0.374 40.306 40.800 -0.200 0.000 0.946 203 D HN 0.850 nan 8.370 nan 0.000 0.505 204 G N 1.026 109.812 108.800 -0.023 0.000 2.611 204 G HA2 -0.361 3.648 3.960 0.081 0.000 0.301 204 G HA3 -0.361 3.648 3.960 0.081 0.000 0.301 204 G C 1.071 175.998 174.900 0.045 0.000 1.233 204 G CA 0.436 45.541 45.100 0.009 0.000 0.993 204 G HN 0.253 nan 8.290 nan 0.000 0.553 205 S N 0.951 116.674 115.700 0.038 0.000 2.593 205 S HA 0.198 4.717 4.470 0.081 0.000 0.217 205 S C 1.209 175.840 174.600 0.053 0.000 0.966 205 S CA 0.634 58.855 58.200 0.036 0.000 0.914 205 S CB 0.013 63.216 63.200 0.005 0.000 0.776 205 S HN 0.489 nan 8.310 nan 0.000 0.523 206 R N 2.062 122.623 120.500 0.102 0.000 2.983 206 R HA 0.237 4.626 4.340 0.081 0.000 0.300 206 R C -2.912 173.565 176.300 0.295 0.000 1.367 206 R CA -1.602 54.592 56.100 0.156 0.000 1.564 206 R CB 0.738 31.106 30.300 0.113 0.000 1.314 206 R HN 0.219 nan 8.270 nan 0.000 0.622 207 P HA 0.021 nan 4.420 nan 0.000 0.272 207 P C -0.170 177.258 177.300 0.215 0.000 1.240 207 P CA -0.171 63.109 63.100 0.301 0.000 0.791 207 P CB 0.946 32.803 31.700 0.262 0.000 0.978 208 D N 0.034 120.536 120.400 0.169 0.000 2.265 208 D HA -0.134 4.555 4.640 0.081 0.000 0.208 208 D C 1.777 178.014 176.300 -0.105 0.000 0.977 208 D CA 1.551 55.558 54.000 0.012 0.000 0.871 208 D CB -0.541 40.219 40.800 -0.067 0.000 0.925 208 D HN 0.429 nan 8.370 nan 0.000 0.485 209 S N -0.533 115.067 115.700 -0.167 0.000 2.555 209 S HA -0.094 4.424 4.470 0.081 0.000 0.230 209 S C 1.730 176.301 174.600 -0.049 0.000 0.978 209 S CA 1.190 59.315 58.200 -0.125 0.000 0.934 209 S CB -0.498 62.625 63.200 -0.128 0.000 0.766 209 S HN 0.322 nan 8.310 nan 0.000 0.533 210 T N -2.057 112.495 114.554 -0.004 0.000 3.069 210 T HA 0.318 4.717 4.350 0.081 0.000 0.252 210 T C 0.463 175.176 174.700 0.023 0.000 1.053 210 T CA -0.237 61.872 62.100 0.015 0.000 0.964 210 T CB 0.073 68.965 68.868 0.039 0.000 1.005 210 T HN 0.203 nan 8.240 nan 0.000 0.532 211 S N 3.316 119.025 115.700 0.014 0.000 2.489 211 S HA 0.579 5.098 4.470 0.081 0.000 0.291 211 S C -2.419 172.120 174.600 -0.101 0.000 1.151 211 S CA -1.647 56.562 58.200 0.015 0.000 1.082 211 S CB 0.975 64.207 63.200 0.053 0.000 1.019 211 S HN 0.252 nan 8.310 nan 0.000 0.492 212 P HA 0.271 nan 4.420 nan 0.000 0.275 212 P C -1.171 175.829 177.300 -0.499 0.000 1.266 212 P CA -0.495 62.382 63.100 -0.372 0.000 0.793 212 P CB 0.519 31.889 31.700 -0.550 0.000 1.074 213 K N 0.538 120.682 120.400 -0.426 0.000 2.185 213 K HA 0.416 4.785 4.320 0.081 0.000 0.269 213 K C -0.873 175.492 176.600 -0.391 0.000 0.987 213 K CA -0.344 55.757 56.287 -0.310 0.000 0.865 213 K CB 0.689 33.136 32.500 -0.088 0.000 1.090 213 K HN 0.382 nan 8.250 nan 0.000 0.450 214 Y N 1.619 121.834 120.300 -0.141 0.000 2.364 214 Y HA 0.167 4.771 4.550 0.089 0.000 0.340 214 Y C -0.352 175.476 175.900 -0.119 0.000 0.975 214 Y CA -1.327 56.606 58.100 -0.277 0.000 1.089 214 Y CB 0.827 38.916 38.460 -0.618 0.000 1.192 214 Y HN 0.519 nan 8.280 nan 0.000 0.454 215 Y N 0.312 120.704 120.300 0.154 0.000 4.079 215 Y HA -0.211 4.388 4.550 0.080 0.000 0.223 215 Y C 1.507 177.469 175.900 0.103 0.000 1.155 215 Y CA 0.767 58.873 58.100 0.011 0.000 1.805 215 Y CB -1.909 36.350 38.460 -0.335 0.000 1.571 215 Y HN 0.978 nan 8.280 nan 0.000 0.654 216 G N -0.970 107.967 108.800 0.228 0.000 2.162 216 G HA2 -0.321 3.687 3.960 0.081 0.000 0.260 216 G HA3 -0.321 3.687 3.960 0.081 0.000 0.260 216 G C 0.253 175.280 174.900 0.211 0.000 0.976 216 G CA 0.261 45.469 45.100 0.180 0.000 0.655 216 G HN 0.419 nan 8.290 nan 0.000 0.533 217 R N -0.119 120.562 120.500 0.302 0.000 2.670 217 R HA 0.443 4.832 4.340 0.081 0.000 0.289 217 R C 0.141 176.634 176.300 0.322 0.000 0.965 217 R CA -1.033 55.297 56.100 0.382 0.000 0.899 217 R CB 1.468 32.153 30.300 0.641 0.000 1.173 217 R HN 0.239 nan 8.270 nan 0.000 0.456 218 K N 1.801 122.326 120.400 0.208 0.000 2.472 218 K HA -0.101 4.268 4.320 0.081 0.000 0.280 218 K C -0.481 176.143 176.600 0.041 0.000 1.028 218 K CA 0.243 56.567 56.287 0.062 0.000 1.045 218 K CB 0.205 32.720 32.500 0.025 0.000 0.902 218 K HN 0.393 nan 8.250 nan 0.000 0.478 219 Y N 4.627 124.664 120.300 -0.438 0.000 2.517 219 Y HA 0.058 4.658 4.550 0.083 0.000 0.341 219 Y C -0.361 175.175 175.900 -0.605 0.000 1.247 219 Y CA -0.322 57.302 58.100 -0.794 0.000 1.774 219 Y CB -0.244 37.649 38.460 -0.945 0.000 1.641 219 Y HN 0.521 nan 8.280 nan 0.000 0.457 220 Q N 3.778 123.314 119.800 -0.441 0.000 2.323 220 Q HA 0.094 4.483 4.340 0.081 0.000 0.257 220 Q C 0.096 175.703 176.000 -0.656 0.000 1.022 220 Q CA 0.407 55.988 55.803 -0.370 0.000 0.919 220 Q CB 0.181 28.869 28.738 -0.084 0.000 1.220 220 Q HN 0.642 nan 8.270 nan 0.000 0.427 221 H N 2.893 121.554 119.070 -0.682 0.000 2.553 221 H HA 0.119 4.722 4.556 0.077 0.000 0.265 221 H C -0.287 174.543 175.328 -0.831 0.000 0.964 221 H CA 0.331 55.768 56.048 -1.019 0.000 1.156 221 H CB 0.452 29.188 29.762 -1.710 0.000 1.411 221 H HN 0.639 nan 8.280 nan 0.000 0.558 222 H N -0.533 118.439 119.070 -0.163 0.000 2.573 222 H HA 0.165 4.759 4.556 0.063 0.000 0.351 222 H C 0.239 175.552 175.328 -0.025 0.000 1.163 222 H CA -0.677 55.353 56.048 -0.031 0.000 1.205 222 H CB 2.118 31.904 29.762 0.040 0.000 1.605 222 H HN 0.038 nan 8.280 nan 0.000 0.525 223 D N 0.600 121.116 120.400 0.194 0.000 3.318 223 D HA 0.257 4.946 4.640 0.081 0.000 0.210 223 D C 0.826 177.260 176.300 0.224 0.000 1.157 223 D CA -0.052 54.017 54.000 0.115 0.000 1.234 223 D CB 0.124 40.949 40.800 0.041 0.000 1.003 223 D HN 0.612 nan 8.370 nan 0.000 0.316 224 G N -1.026 107.864 108.800 0.150 0.000 2.537 224 G HA2 0.377 4.386 3.960 0.081 0.000 0.297 224 G HA3 0.377 4.386 3.960 0.081 0.000 0.297 224 G C 0.290 175.162 174.900 -0.046 0.000 1.310 224 G CA 0.003 45.170 45.100 0.111 0.000 1.027 224 G HN 0.410 nan 8.290 nan 0.000 0.505 225 Q N -1.425 118.247 119.800 -0.213 0.000 2.525 225 Q HA 0.123 4.512 4.340 0.081 0.000 0.203 225 Q C 0.527 176.305 176.000 -0.371 0.000 0.947 225 Q CA 0.965 56.555 55.803 -0.355 0.000 0.881 225 Q CB 0.420 28.919 28.738 -0.399 0.000 1.049 225 Q HN 0.591 nan 8.270 nan 0.000 0.600 226 T N 0.411 114.799 114.554 -0.277 0.000 2.991 226 T HA 0.382 4.781 4.350 0.081 0.000 0.347 226 T C -0.949 173.791 174.700 0.068 0.000 1.122 226 T CA -0.842 61.165 62.100 -0.155 0.000 1.062 226 T CB 0.976 69.755 68.868 -0.148 0.000 1.043 226 T HN -0.109 nan 8.240 nan 0.000 0.491 227 D N 2.105 122.546 120.400 0.068 0.000 2.277 227 D HA 0.673 5.362 4.640 0.081 0.000 0.250 227 D C -0.400 176.013 176.300 0.188 0.000 1.032 227 D CA -0.446 53.647 54.000 0.156 0.000 0.947 227 D CB 2.050 42.897 40.800 0.079 0.000 1.159 227 D HN 0.796 nan 8.370 nan 0.000 0.460 228 A N 0.511 123.483 122.820 0.253 0.000 2.427 228 A HA 0.570 4.939 4.320 0.081 0.000 0.298 228 A C -0.719 176.903 177.584 0.064 0.000 1.036 228 A CA -0.516 51.567 52.037 0.075 0.000 0.701 228 A CB 1.891 20.806 19.000 -0.141 0.000 1.250 228 A HN 0.336 nan 8.150 nan 0.000 0.412 229 S N 1.170 116.873 115.700 0.004 0.000 2.671 229 S HA 0.611 5.129 4.470 0.081 0.000 0.277 229 S C -0.740 173.834 174.600 -0.043 0.000 1.165 229 S CA -0.445 57.753 58.200 -0.004 0.000 0.822 229 S CB 0.841 64.046 63.200 0.009 0.000 1.150 229 S HN 1.053 nan 8.310 nan 0.000 0.479 230 N N 1.131 119.801 118.700 -0.050 0.000 2.714 230 N HA -0.174 4.615 4.740 0.081 0.000 0.253 230 N C 0.627 176.077 175.510 -0.100 0.000 1.024 230 N CA 1.574 54.582 53.050 -0.070 0.000 0.726 230 N CB -1.658 36.800 38.487 -0.049 0.000 0.908 230 N HN 1.539 nan 8.380 nan 0.000 0.542 231 G N -2.052 106.666 108.800 -0.137 0.000 2.148 231 G HA2 -0.176 3.833 3.960 0.081 0.000 0.254 231 G HA3 -0.176 3.833 3.960 0.081 0.000 0.254 231 G C 0.398 175.171 174.900 -0.212 0.000 0.981 231 G CA 0.813 45.804 45.100 -0.183 0.000 0.670 231 G HN 1.359 nan 8.290 nan 0.000 0.528 232 A N -0.415 122.295 122.820 -0.184 0.000 2.587 232 A HA 0.461 4.830 4.320 0.081 0.000 0.235 232 A C 0.505 177.886 177.584 -0.338 0.000 1.044 232 A CA 1.388 53.300 52.037 -0.209 0.000 0.754 232 A CB 0.171 19.072 19.000 -0.166 0.000 0.968 232 A HN 0.998 nan 8.150 nan 0.000 0.509 233 N N -0.041 118.419 118.700 -0.400 0.000 2.504 233 N HA 0.446 5.235 4.740 0.081 0.000 0.268 233 N C -1.771 173.377 175.510 -0.603 0.000 1.184 233 N CA -0.327 52.301 53.050 -0.704 0.000 0.875 233 N CB 0.639 38.525 38.487 -1.002 0.000 1.630 233 N HN 0.592 nan 8.380 nan 0.000 0.486 234 Y N -0.127 119.971 120.300 -0.338 0.000 2.984 234 Y HA -0.149 4.451 4.550 0.082 0.000 0.132 234 Y C -0.735 175.156 175.900 -0.015 0.000 1.924 234 Y CA 0.122 58.125 58.100 -0.162 0.000 0.976 234 Y CB -1.940 36.316 38.460 -0.340 0.000 1.560 234 Y HN 0.382 nan 8.280 nan 0.000 0.353 235 I N 0.792 121.466 120.570 0.172 0.000 2.533 235 I HA 0.526 4.745 4.170 0.081 0.000 0.290 235 I C -0.026 176.249 176.117 0.264 0.000 1.056 235 I CA -0.702 60.695 61.300 0.161 0.000 1.057 235 I CB 2.440 40.433 38.000 -0.011 0.000 1.240 235 I HN 0.193 nan 8.210 nan 0.000 0.423 236 T N 6.955 121.700 114.554 0.318 0.000 2.792 236 T HA 0.590 4.989 4.350 0.081 0.000 0.280 236 T C -0.374 174.584 174.700 0.430 0.000 0.990 236 T CA -0.533 61.789 62.100 0.371 0.000 0.960 236 T CB 1.071 70.132 68.868 0.322 0.000 0.939 236 T HN 0.368 nan 8.240 nan 0.000 0.439 237 M N 3.552 123.344 119.600 0.319 0.000 2.125 237 M HA 0.477 5.006 4.480 0.081 0.000 0.321 237 M C -0.282 176.098 176.300 0.132 0.000 0.983 237 M CA -0.703 54.757 55.300 0.266 0.000 0.934 237 M CB 1.543 34.304 32.600 0.268 0.000 1.542 237 M HN 0.672 nan 8.290 nan 0.000 0.424 238 S N 1.201 116.956 115.700 0.092 0.000 2.549 238 S HA 0.640 5.159 4.470 0.081 0.000 0.280 238 S C -0.381 174.174 174.600 -0.076 0.000 1.109 238 S CA -0.679 57.412 58.200 -0.181 0.000 0.905 238 S CB 1.079 64.122 63.200 -0.262 0.000 1.081 238 S HN 0.816 nan 8.310 nan 0.000 0.477 239 Y N -0.289 119.868 120.300 -0.238 0.000 3.721 239 Y HA -0.224 4.375 4.550 0.082 0.000 0.218 239 Y C 0.128 175.832 175.900 -0.326 0.000 1.188 239 Y CA 0.598 58.474 58.100 -0.373 0.000 1.607 239 Y CB -2.142 35.767 38.460 -0.919 0.000 1.496 239 Y HN 0.726 nan 8.280 nan 0.000 0.626 240 N N 0.123 118.777 118.700 -0.078 0.000 2.487 240 N HA 0.262 5.051 4.740 0.081 0.000 0.292 240 N C -0.914 174.569 175.510 -0.045 0.000 1.108 240 N CA -0.534 52.472 53.050 -0.074 0.000 0.956 240 N CB 1.127 39.555 38.487 -0.098 0.000 1.176 240 N HN 0.122 nan 8.380 nan 0.000 0.484 241 Y N 2.404 122.586 120.300 -0.197 0.000 2.464 241 Y HA 0.321 4.922 4.550 0.085 0.000 0.326 241 Y C -1.388 174.464 175.900 -0.079 0.000 0.969 241 Y CA -1.449 56.601 58.100 -0.084 0.000 1.270 241 Y CB -0.317 38.154 38.460 0.018 0.000 1.103 241 Y HN 0.363 nan 8.280 nan 0.000 0.491 242 Y N 6.085 126.422 120.300 0.062 0.000 2.341 242 Y HA 0.448 5.046 4.550 0.080 0.000 0.340 242 Y C -0.038 175.826 175.900 -0.059 0.000 0.997 242 Y CA -0.253 57.807 58.100 -0.067 0.000 1.149 242 Y CB 0.572 38.953 38.460 -0.132 0.000 1.171 242 Y HN 0.677 nan 8.280 nan 0.000 0.494 243 H N -0.621 118.363 119.070 -0.144 0.000 3.012 243 H HA 0.447 5.051 4.556 0.080 0.000 0.367 243 H C -1.233 173.971 175.328 -0.207 0.000 1.211 243 H CA -1.581 54.362 56.048 -0.175 0.000 1.139 243 H CB 1.469 31.017 29.762 -0.357 0.000 1.838 243 H HN 0.515 nan 8.280 nan 0.000 0.550 244 D N 1.109 121.426 120.400 -0.139 0.000 2.927 244 D HA -0.243 4.445 4.640 0.081 0.000 0.236 244 D C -0.883 174.749 176.300 -1.114 0.000 1.163 244 D CA 1.759 55.447 54.000 -0.519 0.000 0.801 244 D CB -1.240 39.559 40.800 -0.000 0.000 0.975 244 D HN 0.901 nan 8.370 nan 0.000 0.413 245 H N -1.190 117.033 119.070 -1.413 0.000 3.068 245 H HA 0.205 4.857 4.556 0.160 0.000 0.342 245 H C 0.051 175.123 175.328 -0.426 0.000 1.284 245 H CA -0.582 54.964 56.048 -0.836 0.000 1.181 245 H CB 1.733 31.266 29.762 -0.382 0.000 1.898 245 H HN -0.139 nan 8.280 nan 0.000 0.540 246 D N 1.649 121.736 120.400 -0.521 0.000 2.191 246 D HA 0.015 4.704 4.640 0.081 0.000 0.221 246 D C -0.409 175.822 176.300 -0.115 0.000 1.006 246 D CA 0.809 54.714 54.000 -0.157 0.000 0.910 246 D CB 0.379 41.125 40.800 -0.090 0.000 1.031 246 D HN 0.513 nan 8.370 nan 0.000 0.447 247 K N 0.690 121.023 120.400 -0.111 0.000 2.268 247 K HA 0.217 4.585 4.320 0.081 0.000 0.276 247 K C 0.495 177.194 176.600 0.165 0.000 1.080 247 K CA -0.233 56.058 56.287 0.007 0.000 0.910 247 K CB 1.933 34.429 32.500 -0.007 0.000 1.163 247 K HN -0.057 nan 8.250 nan 0.000 0.465 248 S N 2.062 117.778 115.700 0.028 0.000 2.327 248 S HA 0.025 4.544 4.470 0.081 0.000 0.213 248 S C 0.340 174.831 174.600 -0.181 0.000 1.032 248 S CA 0.601 58.761 58.200 -0.067 0.000 0.960 248 S CB 0.284 63.393 63.200 -0.151 0.000 0.900 248 S HN 0.467 nan 8.310 nan 0.000 0.469 249 S N 0.812 116.349 115.700 -0.272 0.000 2.721 249 S HA 0.525 5.043 4.470 0.081 0.000 0.264 249 S C -1.037 173.242 174.600 -0.535 0.000 1.161 249 S CA -0.500 57.464 58.200 -0.395 0.000 1.113 249 S CB 1.135 64.010 63.200 -0.542 0.000 1.079 249 S HN 0.417 nan 8.310 nan 0.000 0.479 250 I N 3.928 124.325 120.570 -0.288 0.000 2.330 250 I HA 0.411 4.630 4.170 0.081 0.000 0.289 250 I C -1.227 174.909 176.117 0.033 0.000 1.001 250 I CA -0.491 60.694 61.300 -0.192 0.000 1.193 250 I CB 0.756 38.704 38.000 -0.086 0.000 1.345 250 I HN 0.416 nan 8.210 nan 0.000 0.461 251 F N 4.356 124.297 119.950 -0.015 0.000 2.375 251 F HA 0.625 5.209 4.527 0.094 0.000 0.361 251 F C 0.767 176.563 175.800 -0.007 0.000 1.117 251 F CA -1.712 56.281 58.000 -0.013 0.000 1.037 251 F CB 1.052 40.051 39.000 -0.002 0.000 1.192 251 F HN 0.607 nan 8.300 nan 0.000 0.452 252 G N 1.683 110.591 108.800 0.180 0.000 3.436 252 G HA2 -0.043 3.966 3.960 0.081 0.000 0.685 252 G HA3 -0.043 3.966 3.960 0.081 0.000 0.685 252 G C 0.407 175.353 174.900 0.076 0.000 1.039 252 G CA -0.201 44.979 45.100 0.133 0.000 0.879 252 G HN 0.955 nan 8.290 nan 0.000 0.478 253 S N -0.237 115.495 115.700 0.053 0.000 2.548 253 S HA 0.624 5.143 4.470 0.081 0.000 0.215 253 S C 0.930 175.532 174.600 0.002 0.000 0.976 253 S CA 0.995 59.203 58.200 0.014 0.000 0.908 253 S CB 0.689 63.893 63.200 0.006 0.000 0.781 253 S HN 2.045 nan 8.310 nan 0.000 0.519 254 S N -0.193 115.534 115.700 0.044 0.000 2.562 254 S HA 0.350 4.869 4.470 0.081 0.000 0.274 254 S C -0.735 173.944 174.600 0.132 0.000 1.160 254 S CA -0.564 57.661 58.200 0.043 0.000 0.933 254 S CB 1.235 64.450 63.200 0.024 0.000 1.100 254 S HN 0.055 nan 8.310 nan 0.000 0.468 255 D N 2.295 122.736 120.400 0.068 0.000 2.265 255 D HA -0.031 4.658 4.640 0.081 0.000 0.208 255 D C 1.556 177.980 176.300 0.206 0.000 0.977 255 D CA 1.284 55.343 54.000 0.100 0.000 0.871 255 D CB 0.059 40.857 40.800 -0.004 0.000 0.925 255 D HN 0.435 nan 8.370 nan 0.000 0.485 256 S N -0.094 115.676 115.700 0.116 0.000 2.470 256 S HA 0.008 4.527 4.470 0.081 0.000 0.225 256 S C 1.007 175.628 174.600 0.036 0.000 1.006 256 S CA 0.238 58.480 58.200 0.070 0.000 0.934 256 S CB 0.205 63.419 63.200 0.023 0.000 0.778 256 S HN 0.182 nan 8.310 nan 0.000 0.517 257 K N 2.920 123.343 120.400 0.037 0.000 2.480 257 K HA 0.085 4.454 4.320 0.081 0.000 0.241 257 K C 1.081 177.465 176.600 -0.359 0.000 1.261 257 K CA -0.015 56.215 56.287 -0.094 0.000 1.193 257 K CB -0.130 32.333 32.500 -0.062 0.000 1.598 257 K HN 0.356 nan 8.250 nan 0.000 0.278 258 T N -3.144 111.201 114.554 -0.349 0.000 3.007 258 T HA -0.164 4.235 4.350 0.081 0.000 0.270 258 T C 1.889 176.237 174.700 -0.588 0.000 1.107 258 T CA 1.271 63.013 62.100 -0.596 0.000 1.118 258 T CB -0.140 68.602 68.868 -0.211 0.000 0.889 258 T HN 0.325 nan 8.240 nan 0.000 0.506 259 S N 1.547 117.013 115.700 -0.389 0.000 2.469 259 S HA -0.114 4.404 4.470 0.081 0.000 0.238 259 S C 1.409 175.793 174.600 -0.360 0.000 0.998 259 S CA 0.784 58.803 58.200 -0.303 0.000 0.957 259 S CB -0.461 62.619 63.200 -0.199 0.000 0.764 259 S HN 0.377 nan 8.310 nan 0.000 0.514 260 D N 1.826 121.922 120.400 -0.506 0.000 2.310 260 D HA 0.052 4.741 4.640 0.081 0.000 0.212 260 D C 0.289 176.329 176.300 -0.434 0.000 0.965 260 D CA 0.632 54.369 54.000 -0.438 0.000 0.879 260 D CB -0.604 39.998 40.800 -0.330 0.000 0.921 260 D HN 0.457 nan 8.370 nan 0.000 0.510 261 D N -0.830 119.210 120.400 -0.599 0.000 2.493 261 D HA 0.220 4.909 4.640 0.081 0.000 0.240 261 D C 1.485 177.652 176.300 -0.223 0.000 1.142 261 D CA 1.245 55.072 54.000 -0.288 0.000 0.872 261 D CB 0.492 41.158 40.800 -0.223 0.000 1.173 261 D HN 0.225 nan 8.370 nan 0.000 0.467 262 G N 2.879 111.563 108.800 -0.193 0.000 2.179 262 G HA2 -0.285 3.724 3.960 0.081 0.000 0.260 262 G HA3 -0.285 3.724 3.960 0.081 0.000 0.260 262 G C 0.563 175.246 174.900 -0.361 0.000 0.977 262 G CA 0.866 45.818 45.100 -0.247 0.000 0.641 262 G HN 0.596 nan 8.290 nan 0.000 0.533 263 K N -1.170 119.011 120.400 -0.364 0.000 2.209 263 K HA 0.798 5.167 4.320 0.081 0.000 0.252 263 K C 0.999 177.321 176.600 -0.462 0.000 1.062 263 K CA -0.744 55.263 56.287 -0.466 0.000 1.003 263 K CB 0.608 32.877 32.500 -0.384 0.000 1.495 263 K HN 0.405 nan 8.250 nan 0.000 0.641 264 L N 0.386 121.339 121.223 -0.449 0.000 3.737 264 L HA -0.259 4.130 4.340 0.081 0.000 0.418 264 L C -0.780 175.790 176.870 -0.499 0.000 1.216 264 L CA 0.463 55.072 54.840 -0.386 0.000 0.915 264 L CB -1.650 40.298 42.059 -0.185 0.000 1.834 264 L HN 0.455 nan 8.230 nan 0.000 0.943 265 K N 1.255 121.186 120.400 -0.782 0.000 2.262 265 K HA 0.577 4.946 4.320 0.081 0.000 0.288 265 K C -0.070 176.126 176.600 -0.672 0.000 1.090 265 K CA 0.073 55.642 56.287 -1.197 0.000 0.918 265 K CB 0.634 31.840 32.500 -2.156 0.000 1.139 265 K HN 0.215 nan 8.250 nan 0.000 0.462 266 I N 1.644 122.100 120.570 -0.190 0.000 2.582 266 I HA 0.203 4.422 4.170 0.081 0.000 0.292 266 I C -0.360 176.040 176.117 0.472 0.000 1.066 266 I CA -0.737 60.612 61.300 0.082 0.000 1.053 266 I CB 2.559 40.384 38.000 -0.291 0.000 1.241 266 I HN 0.338 nan 8.210 nan 0.000 0.421 267 T N 6.639 121.480 114.554 0.478 0.000 2.779 267 T HA 0.594 4.993 4.350 0.081 0.000 0.280 267 T C -0.407 174.503 174.700 0.352 0.000 0.987 267 T CA -0.454 61.939 62.100 0.489 0.000 0.966 267 T CB 0.834 70.009 68.868 0.511 0.000 0.933 267 T HN 0.255 nan 8.240 nan 0.000 0.442 268 L N 5.394 126.793 121.223 0.294 0.000 2.298 268 L HA 0.604 4.992 4.340 0.081 0.000 0.284 268 L C -0.208 176.672 176.870 0.017 0.000 1.013 268 L CA -0.927 54.035 54.840 0.205 0.000 0.824 268 L CB 0.632 42.870 42.059 0.297 0.000 1.221 268 L HN 0.841 nan 8.230 nan 0.000 0.418 269 H N -0.667 118.286 119.070 -0.194 0.000 2.930 269 H HA 0.463 5.068 4.556 0.082 0.000 0.371 269 H C -0.263 174.828 175.328 -0.394 0.000 1.169 269 H CA -0.944 54.764 56.048 -0.568 0.000 1.157 269 H CB 0.946 29.913 29.762 -1.324 0.000 1.789 269 H HN 0.598 nan 8.280 nan 0.000 0.547 270 H N -0.757 118.069 119.070 -0.406 0.000 2.921 270 H HA -0.198 4.406 4.556 0.082 0.000 0.281 270 H C -0.548 174.519 175.328 -0.437 0.000 1.165 270 H CA 1.010 56.729 56.048 -0.548 0.000 1.151 270 H CB -1.434 27.559 29.762 -1.281 0.000 1.311 270 H HN 0.728 nan 8.280 nan 0.000 0.361 271 N N 1.079 119.668 118.700 -0.186 0.000 2.530 271 N HA 0.262 5.051 4.740 0.081 0.000 0.277 271 N C 0.384 175.787 175.510 -0.178 0.000 1.168 271 N CA -0.424 52.536 53.050 -0.149 0.000 0.979 271 N CB 1.359 39.791 38.487 -0.092 0.000 1.141 271 N HN 0.331 nan 8.380 nan 0.000 0.459 272 R N 1.611 122.004 120.500 -0.178 0.000 2.445 272 R HA 0.294 4.683 4.340 0.081 0.000 0.308 272 R C -1.394 174.839 176.300 -0.113 0.000 0.961 272 R CA -0.504 55.563 56.100 -0.055 0.000 0.862 272 R CB 0.550 30.852 30.300 0.002 0.000 1.144 272 R HN 0.512 nan 8.270 nan 0.000 0.447 273 Y N 3.501 123.834 120.300 0.055 0.000 2.447 273 Y HA 0.303 4.896 4.550 0.073 0.000 0.325 273 Y C -0.188 175.792 175.900 0.134 0.000 0.976 273 Y CA -0.691 57.474 58.100 0.108 0.000 1.280 273 Y CB 1.368 39.811 38.460 -0.028 0.000 1.104 273 Y HN 0.340 nan 8.280 nan 0.000 0.486 274 K N 3.159 123.769 120.400 0.350 0.000 2.274 274 K HA 0.339 4.708 4.320 0.081 0.000 0.262 274 K C -0.280 176.458 176.600 0.230 0.000 0.961 274 K CA -0.467 55.989 56.287 0.281 0.000 0.833 274 K CB 0.548 33.262 32.500 0.356 0.000 1.102 274 K HN 0.676 nan 8.250 nan 0.000 0.436 275 N N 2.944 121.764 118.700 0.199 0.000 2.725 275 N HA -0.185 4.604 4.740 0.081 0.000 0.251 275 N C -1.052 174.521 175.510 0.106 0.000 1.031 275 N CA 0.850 54.014 53.050 0.189 0.000 0.720 275 N CB -0.797 37.813 38.487 0.206 0.000 0.930 275 N HN 0.480 nan 8.380 nan 0.000 0.543 276 I N 0.335 120.993 120.570 0.147 0.000 2.377 276 I HA 0.179 4.398 4.170 0.081 0.000 0.293 276 I C 1.892 178.023 176.117 0.024 0.000 0.987 276 I CA -0.560 60.782 61.300 0.069 0.000 1.185 276 I CB 1.671 39.755 38.000 0.140 0.000 1.341 276 I HN -0.206 nan 8.210 nan 0.000 0.455 277 V N 5.493 125.384 119.914 -0.038 0.000 2.283 277 V HA -0.124 4.045 4.120 0.081 0.000 0.243 277 V C 0.820 176.654 176.094 -0.432 0.000 1.039 277 V CA 1.485 63.705 62.300 -0.134 0.000 1.016 277 V CB -0.442 31.358 31.823 -0.040 0.000 0.650 277 V HN 0.937 nan 8.190 nan 0.000 0.449 278 Q N -2.025 117.504 119.800 -0.451 0.000 2.738 278 Q HA 0.597 4.986 4.340 0.081 0.000 0.301 278 Q C -0.495 175.121 176.000 -0.640 0.000 0.901 278 Q CA -0.519 54.776 55.803 -0.847 0.000 0.756 278 Q CB 1.838 30.139 28.738 -0.728 0.000 1.463 278 Q HN 0.825 nan 8.270 nan 0.000 0.432 279 A N -0.707 121.617 122.820 -0.827 0.000 2.360 279 A HA 0.130 4.499 4.320 0.081 0.000 0.289 279 A C 0.094 177.491 177.584 -0.312 0.000 1.437 279 A CA 0.777 52.636 52.037 -0.297 0.000 0.734 279 A CB -1.949 16.951 19.000 -0.167 0.000 1.145 279 A HN 1.685 nan 8.150 nan 0.000 0.374 280 A N 1.679 124.328 122.820 -0.285 0.000 3.253 280 A HA 0.698 5.067 4.320 0.081 0.000 0.290 280 A C -2.108 175.397 177.584 -0.133 0.000 0.950 280 A CA -0.438 51.368 52.037 -0.385 0.000 0.986 280 A CB 0.908 19.549 19.000 -0.597 0.000 1.104 280 A HN 0.620 nan 8.150 nan 0.000 0.481 281 P HA 0.417 nan 4.420 nan 0.000 0.287 281 P C -0.854 176.390 177.300 -0.093 0.000 1.292 281 P CA -0.783 62.129 63.100 -0.313 0.000 0.879 281 P CB 1.338 32.665 31.700 -0.622 0.000 1.214 282 R N 0.998 121.400 120.500 -0.164 0.000 2.229 282 R HA 0.496 4.885 4.340 0.081 0.000 0.328 282 R C -1.319 174.937 176.300 -0.074 0.000 1.009 282 R CA -0.538 55.565 56.100 0.005 0.000 0.864 282 R CB 0.444 30.753 30.300 0.015 0.000 1.085 282 R HN 0.279 nan 8.270 nan 0.000 0.453 283 V N 5.591 125.518 119.914 0.022 0.000 2.540 283 V HA 0.498 4.666 4.120 0.081 0.000 0.302 283 V C -0.150 175.946 176.094 0.003 0.000 1.035 283 V CA -0.860 61.482 62.300 0.069 0.000 0.873 283 V CB 1.919 33.828 31.823 0.144 0.000 0.992 283 V HN 0.767 nan 8.190 nan 0.000 0.428 284 R N 3.020 123.518 120.500 -0.004 0.000 2.514 284 R HA 0.644 5.033 4.340 0.081 0.000 0.301 284 R C -0.067 176.225 176.300 -0.014 0.000 0.962 284 R CA -0.567 55.436 56.100 -0.161 0.000 0.882 284 R CB 1.133 31.337 30.300 -0.159 0.000 1.143 284 R HN 0.634 nan 8.270 nan 0.000 0.452 285 F N -0.694 119.250 119.950 -0.011 0.000 2.568 285 F HA -0.287 4.289 4.527 0.082 0.000 0.650 285 F C 1.242 176.993 175.800 -0.081 0.000 0.492 285 F CA 1.748 59.720 58.000 -0.047 0.000 0.801 285 F CB -1.612 37.343 39.000 -0.074 0.000 1.661 285 F HN 0.734 nan 8.300 nan 0.000 0.261 286 G N 0.745 109.600 108.800 0.093 0.000 2.467 286 G HA2 0.425 4.434 3.960 0.081 0.000 0.257 286 G HA3 0.425 4.434 3.960 0.081 0.000 0.257 286 G C -0.258 174.584 174.900 -0.095 0.000 1.227 286 G CA -0.416 44.647 45.100 -0.061 0.000 0.835 286 G HN 0.338 nan 8.290 nan 0.000 0.556 287 Q N 0.419 120.009 119.800 -0.349 0.000 2.452 287 Q HA 0.267 4.656 4.340 0.081 0.000 0.230 287 Q C -0.517 175.405 176.000 -0.131 0.000 1.180 287 Q CA -0.166 55.291 55.803 -0.576 0.000 0.914 287 Q CB 1.067 28.879 28.738 -1.542 0.000 1.408 287 Q HN 0.214 nan 8.270 nan 0.000 0.520 288 V N 2.728 122.869 119.914 0.379 0.000 2.357 288 V HA 0.147 4.316 4.120 0.081 0.000 0.284 288 V C -0.247 176.322 176.094 0.791 0.000 1.018 288 V CA -0.712 61.896 62.300 0.514 0.000 0.841 288 V CB 1.144 33.196 31.823 0.383 0.000 0.991 288 V HN 0.697 nan 8.190 nan 0.000 0.437 289 H N 4.198 123.706 119.070 0.730 0.000 2.604 289 H HA 0.568 5.173 4.556 0.082 0.000 0.306 289 H C -1.172 174.409 175.328 0.421 0.000 1.075 289 H CA -0.584 55.804 56.048 0.568 0.000 1.357 289 H CB 1.403 31.476 29.762 0.519 0.000 1.426 289 H HN 0.472 nan 8.280 nan 0.000 0.470 290 V N 7.980 128.113 119.914 0.365 0.000 2.325 290 V HA 0.162 4.331 4.120 0.081 0.000 0.280 290 V C -1.119 175.065 176.094 0.149 0.000 1.016 290 V CA -0.635 61.750 62.300 0.142 0.000 0.818 290 V CB 0.215 31.983 31.823 -0.092 0.000 1.019 290 V HN 0.662 nan 8.190 nan 0.000 0.434 291 Y N 1.601 121.865 120.300 -0.060 0.000 2.534 291 Y HA 0.552 5.152 4.550 0.083 0.000 0.345 291 Y C 0.159 176.019 175.900 -0.067 0.000 1.031 291 Y CA -1.426 56.633 58.100 -0.069 0.000 1.022 291 Y CB 1.258 39.583 38.460 -0.225 0.000 1.292 291 Y HN 0.595 nan 8.280 nan 0.000 0.459 292 N N 1.631 120.362 118.700 0.051 0.000 2.725 292 N HA -0.265 4.523 4.740 0.081 0.000 0.249 292 N C -1.221 174.154 175.510 -0.224 0.000 1.103 292 N CA 0.632 53.575 53.050 -0.179 0.000 0.707 292 N CB -0.677 37.443 38.487 -0.612 0.000 1.043 292 N HN 0.692 nan 8.380 nan 0.000 0.553 293 N N 0.400 119.119 118.700 0.032 0.000 2.492 293 N HA 0.259 5.048 4.740 0.081 0.000 0.289 293 N C -0.953 174.651 175.510 0.156 0.000 1.133 293 N CA -0.033 53.052 53.050 0.059 0.000 0.961 293 N CB 1.078 39.650 38.487 0.142 0.000 1.186 293 N HN 0.151 nan 8.380 nan 0.000 0.493 294 Y N 1.630 121.864 120.300 -0.111 0.000 2.350 294 Y HA 0.372 4.976 4.550 0.090 0.000 0.338 294 Y C -1.501 174.342 175.900 -0.095 0.000 0.961 294 Y CA -0.903 57.189 58.100 -0.014 0.000 1.100 294 Y CB 0.516 38.980 38.460 0.005 0.000 1.179 294 Y HN 0.378 nan 8.280 nan 0.000 0.454 295 Y N 4.180 124.222 120.300 -0.429 0.000 2.341 295 Y HA 0.462 5.055 4.550 0.072 0.000 0.338 295 Y C -0.619 174.875 175.900 -0.677 0.000 0.965 295 Y CA -1.030 56.870 58.100 -0.332 0.000 1.108 295 Y CB 1.591 39.950 38.460 -0.168 0.000 1.180 295 Y HN 0.567 nan 8.280 nan 0.000 0.458 296 E N 1.634 121.653 120.200 -0.302 0.000 2.290 296 E HA 0.857 5.256 4.350 0.081 0.000 0.274 296 E C -0.696 175.882 176.600 -0.037 0.000 0.889 296 E CA -1.166 55.087 56.400 -0.245 0.000 0.760 296 E CB 2.470 32.055 29.700 -0.192 0.000 1.206 296 E HN 0.771 nan 8.360 nan 0.000 0.419 297 G N 0.624 109.381 108.800 -0.072 0.000 2.488 297 G HA2 0.484 4.492 3.960 0.081 0.000 0.301 297 G HA3 0.484 4.492 3.960 0.081 0.000 0.301 297 G C -1.563 173.328 174.900 -0.015 0.000 1.339 297 G CA -0.408 44.712 45.100 0.032 0.000 0.803 297 G HN 0.527 nan 8.290 nan 0.000 0.482 298 S N -1.461 114.283 115.700 0.074 0.000 2.571 298 S HA 0.541 5.060 4.470 0.081 0.000 0.284 298 S C 1.262 175.933 174.600 0.118 0.000 1.128 298 S CA 0.650 58.883 58.200 0.055 0.000 0.970 298 S CB 1.449 64.681 63.200 0.054 0.000 1.039 298 S HN 1.544 nan 8.310 nan 0.000 0.485 299 T N 0.769 115.383 114.554 0.100 0.000 3.051 299 T HA -0.033 4.366 4.350 0.081 0.000 0.269 299 T C 1.312 176.063 174.700 0.084 0.000 1.127 299 T CA 1.239 63.416 62.100 0.129 0.000 1.107 299 T CB -0.401 68.533 68.868 0.110 0.000 0.898 299 T HN 0.716 nan 8.240 nan 0.000 0.517 300 S N 0.060 115.798 115.700 0.064 0.000 2.593 300 S HA 0.346 4.865 4.470 0.081 0.000 0.236 300 S C 0.679 175.307 174.600 0.047 0.000 0.991 300 S CA -0.464 57.764 58.200 0.047 0.000 0.963 300 S CB -0.066 63.154 63.200 0.033 0.000 0.865 300 S HN 0.403 nan 8.310 nan 0.000 0.488 301 S N 2.226 117.965 115.700 0.064 0.000 2.558 301 S HA 0.158 4.676 4.470 0.081 0.000 0.288 301 S C 1.295 175.917 174.600 0.037 0.000 1.318 301 S CA 0.217 58.456 58.200 0.065 0.000 1.056 301 S CB 0.520 63.783 63.200 0.105 0.000 0.853 301 S HN 0.642 nan 8.310 nan 0.000 0.505 302 S N 2.521 118.234 115.700 0.021 0.000 2.593 302 S HA 0.057 4.576 4.470 0.081 0.000 0.217 302 S C 1.310 175.877 174.600 -0.056 0.000 0.966 302 S CA 0.469 58.663 58.200 -0.009 0.000 0.914 302 S CB -0.154 63.043 63.200 -0.004 0.000 0.776 302 S HN 0.798 nan 8.310 nan 0.000 0.523 303 S N -0.502 115.156 115.700 -0.069 0.000 3.039 303 S HA 0.352 4.870 4.470 0.081 0.000 0.251 303 S C -0.206 174.120 174.600 -0.458 0.000 1.064 303 S CA -0.368 57.684 58.200 -0.247 0.000 0.822 303 S CB -0.264 62.839 63.200 -0.161 0.000 0.802 303 S HN 0.411 nan 8.310 nan 0.000 0.519 304 Y N 3.502 123.828 120.300 0.044 0.000 2.535 304 Y HA 0.528 5.021 4.550 -0.096 0.000 0.351 304 Y C -2.953 172.980 175.900 0.056 0.000 1.050 304 Y CA -2.664 55.459 58.100 0.039 0.000 1.168 304 Y CB 1.231 39.722 38.460 0.052 0.000 1.116 304 Y HN 0.223 nan 8.280 nan 0.000 0.654 305 P HA 0.013 nan 4.420 nan 0.000 0.276 305 P C -0.124 177.264 177.300 0.146 0.000 1.235 305 P CA -0.073 63.110 63.100 0.137 0.000 0.772 305 P CB 0.867 32.617 31.700 0.083 0.000 0.871 306 F N 3.145 123.112 119.950 0.029 0.000 2.578 306 F HA 0.042 4.633 4.527 0.107 0.000 0.376 306 F C 1.514 177.303 175.800 -0.018 0.000 1.085 306 F CA 0.951 58.945 58.000 -0.010 0.000 1.260 306 F CB 0.769 39.754 39.000 -0.025 0.000 1.095 306 F HN 0.318 nan 8.300 nan 0.000 0.573 307 S N 4.889 120.186 115.700 -0.672 0.000 2.655 307 S HA 0.228 4.747 4.470 0.081 0.000 0.231 307 S C -0.751 173.484 174.600 -0.608 0.000 1.044 307 S CA 0.491 58.438 58.200 -0.421 0.000 0.910 307 S CB -0.103 62.966 63.200 -0.218 0.000 0.833 307 S HN 0.734 nan 8.310 nan 0.000 0.581 308 Y N -2.004 117.646 120.300 -1.082 0.000 2.656 308 Y HA 0.825 5.442 4.550 0.111 0.000 0.334 308 Y C 0.297 175.741 175.900 -0.759 0.000 1.179 308 Y CA -0.727 56.893 58.100 -0.800 0.000 1.050 308 Y CB 0.779 39.028 38.460 -0.352 0.000 1.308 308 Y HN 0.022 nan 8.280 nan 0.000 0.456 309 A N 0.590 123.252 122.820 -0.263 0.000 1.896 309 A HA 0.273 4.642 4.320 0.081 0.000 0.213 309 A C -0.305 177.217 177.584 -0.105 0.000 1.306 309 A CA 0.321 52.102 52.037 -0.426 0.000 0.626 309 A CB -0.173 18.211 19.000 -1.026 0.000 0.994 309 A HN 0.636 nan 8.150 nan 0.000 0.475 310 W N 0.406 121.732 121.300 0.044 0.000 2.361 310 W HA 0.604 5.312 4.660 0.081 0.000 0.309 310 W C 0.191 176.814 176.519 0.173 0.000 1.122 310 W CA -1.359 56.035 57.345 0.081 0.000 1.208 310 W CB 0.218 29.674 29.460 -0.007 0.000 1.246 310 W HN 0.372 nan 8.180 nan 0.000 0.490 311 G N 4.436 113.512 108.800 0.460 0.000 2.404 311 G HA2 0.430 4.438 3.960 0.081 0.000 0.316 311 G HA3 0.430 4.438 3.960 0.081 0.000 0.316 311 G C -0.445 174.591 174.900 0.227 0.000 1.074 311 G CA -0.593 44.677 45.100 0.282 0.000 0.989 311 G HN 0.299 nan 8.290 nan 0.000 0.430 312 I N 3.843 124.499 120.570 0.143 0.000 2.243 312 I HA 0.203 4.422 4.170 0.081 0.000 0.297 312 I C 1.224 177.449 176.117 0.180 0.000 1.161 312 I CA -0.624 60.746 61.300 0.117 0.000 1.298 312 I CB -0.140 37.885 38.000 0.042 0.000 1.475 312 I HN 0.366 nan 8.210 nan 0.000 0.561 313 G N 4.669 113.551 108.800 0.137 0.000 2.543 313 G HA2 0.204 4.213 3.960 0.081 0.000 0.290 313 G HA3 0.204 4.213 3.960 0.081 0.000 0.290 313 G C -0.041 174.801 174.900 -0.095 0.000 1.310 313 G CA -0.747 44.378 45.100 0.041 0.000 1.025 313 G HN 0.554 nan 8.290 nan 0.000 0.502 314 K N -0.197 120.071 120.400 -0.219 0.000 2.466 314 K HA 0.073 4.442 4.320 0.081 0.000 0.278 314 K C 0.843 177.117 176.600 -0.544 0.000 1.048 314 K CA 1.141 57.220 56.287 -0.348 0.000 1.088 314 K CB -0.123 32.127 32.500 -0.418 0.000 0.884 314 K HN 0.615 nan 8.250 nan 0.000 0.478 315 S N 2.068 117.590 115.700 -0.297 0.000 3.445 315 S HA -0.182 4.336 4.470 0.081 0.000 0.319 315 S C -0.097 174.435 174.600 -0.114 0.000 1.209 315 S CA 0.811 58.898 58.200 -0.189 0.000 0.934 315 S CB -1.469 61.635 63.200 -0.160 0.000 0.999 315 S HN 0.914 nan 8.310 nan 0.000 0.582 316 S N 0.777 116.420 115.700 -0.096 0.000 2.572 316 S HA 0.499 5.018 4.470 0.081 0.000 0.279 316 S C 0.055 174.708 174.600 0.090 0.000 1.341 316 S CA -0.380 57.822 58.200 0.004 0.000 1.043 316 S CB 0.989 64.205 63.200 0.027 0.000 0.887 316 S HN 0.337 nan 8.310 nan 0.000 0.516 317 K N 2.203 122.695 120.400 0.154 0.000 3.206 317 K HA 0.355 4.724 4.320 0.081 0.000 0.180 317 K C -0.654 176.233 176.600 0.480 0.000 1.088 317 K CA -0.147 56.316 56.287 0.293 0.000 0.872 317 K CB 0.152 32.797 32.500 0.241 0.000 0.976 317 K HN 0.672 nan 8.250 nan 0.000 0.564 318 I N 1.347 122.109 120.570 0.321 0.000 2.533 318 I HA -0.022 4.197 4.170 0.081 0.000 0.284 318 I C -0.115 176.188 176.117 0.310 0.000 1.109 318 I CA -0.206 61.271 61.300 0.295 0.000 1.412 318 I CB 0.121 38.162 38.000 0.068 0.000 1.396 318 I HN 0.199 nan 8.210 nan 0.000 0.543 319 Y N 6.813 127.253 120.300 0.233 0.000 2.388 319 Y HA 0.627 5.225 4.550 0.081 0.000 0.328 319 Y C -0.123 175.854 175.900 0.128 0.000 0.963 319 Y CA -0.760 57.377 58.100 0.061 0.000 1.240 319 Y CB 1.026 39.209 38.460 -0.462 0.000 1.118 319 Y HN 0.597 nan 8.280 nan 0.000 0.484 320 A N 5.767 128.568 122.820 -0.032 0.000 2.304 320 A HA 0.713 5.082 4.320 0.081 0.000 0.323 320 A C -1.010 176.596 177.584 0.038 0.000 1.195 320 A CA -0.631 51.344 52.037 -0.103 0.000 0.826 320 A CB 0.897 19.520 19.000 -0.629 0.000 1.184 320 A HN 0.787 nan 8.150 nan 0.000 0.496 321 Q N 1.586 121.501 119.800 0.192 0.000 2.285 321 Q HA 0.336 4.725 4.340 0.081 0.000 0.269 321 Q C -0.992 175.133 176.000 0.208 0.000 1.030 321 Q CA -0.958 54.962 55.803 0.196 0.000 0.788 321 Q CB 1.621 30.505 28.738 0.243 0.000 1.266 321 Q HN 0.793 nan 8.270 nan 0.000 0.438 322 N N 1.803 120.602 118.700 0.166 0.000 2.714 322 N HA -0.181 4.608 4.740 0.081 0.000 0.253 322 N C -1.312 174.325 175.510 0.210 0.000 1.024 322 N CA 0.827 53.975 53.050 0.164 0.000 0.726 322 N CB -1.040 37.529 38.487 0.136 0.000 0.908 322 N HN 0.579 nan 8.380 nan 0.000 0.542 323 N N -0.361 118.512 118.700 0.288 0.000 2.492 323 N HA 0.522 5.311 4.740 0.081 0.000 0.289 323 N C -0.270 175.434 175.510 0.323 0.000 1.133 323 N CA -0.354 52.931 53.050 0.391 0.000 0.961 323 N CB 1.922 40.813 38.487 0.675 0.000 1.186 323 N HN -0.108 nan 8.380 nan 0.000 0.493 324 V N 2.582 122.719 119.914 0.372 0.000 2.444 324 V HA 0.483 4.652 4.120 0.081 0.000 0.294 324 V C -0.119 176.146 176.094 0.286 0.000 1.022 324 V CA -0.626 61.862 62.300 0.314 0.000 0.850 324 V CB 1.431 33.481 31.823 0.377 0.000 0.992 324 V HN 0.491 nan 8.190 nan 0.000 0.426 325 I N 3.848 124.465 120.570 0.078 0.000 2.389 325 I HA 0.484 4.703 4.170 0.081 0.000 0.288 325 I C -0.917 175.123 176.117 -0.128 0.000 0.999 325 I CA -0.343 60.897 61.300 -0.101 0.000 1.129 325 I CB 1.951 39.772 38.000 -0.299 0.000 1.288 325 I HN 0.459 nan 8.210 nan 0.000 0.444 326 D N 6.526 126.807 120.400 -0.198 0.000 2.458 326 D HA 0.377 5.066 4.640 0.081 0.000 0.258 326 D C -0.889 175.274 176.300 -0.229 0.000 1.134 326 D CA 0.056 53.979 54.000 -0.130 0.000 0.915 326 D CB 1.867 42.684 40.800 0.029 0.000 1.028 326 D HN 0.051 nan 8.370 nan 0.000 0.508 327 V N 3.745 123.487 119.914 -0.286 0.000 2.445 327 V HA 0.278 4.447 4.120 0.081 0.000 0.283 327 V C -2.314 173.658 176.094 -0.203 0.000 1.014 327 V CA -1.774 60.320 62.300 -0.343 0.000 0.852 327 V CB 1.995 33.374 31.823 -0.740 0.000 1.021 327 V HN 0.196 nan 8.190 nan 0.000 0.435 328 P HA 0.176 nan 4.420 nan 0.000 0.262 328 P C 1.154 178.416 177.300 -0.063 0.000 1.182 328 P CA 1.703 64.761 63.100 -0.069 0.000 0.761 328 P CB 0.623 32.301 31.700 -0.037 0.000 0.795 329 G N 1.714 110.483 108.800 -0.052 0.000 2.205 329 G HA2 -0.288 3.721 3.960 0.081 0.000 0.261 329 G HA3 -0.288 3.721 3.960 0.081 0.000 0.261 329 G C -0.015 174.859 174.900 -0.043 0.000 0.980 329 G CA -0.104 44.973 45.100 -0.037 0.000 0.632 329 G HN 0.582 nan 8.290 nan 0.000 0.533 330 L N 2.745 123.924 121.223 -0.072 0.000 2.410 330 L HA 0.610 4.999 4.340 0.081 0.000 0.273 330 L C 1.192 178.022 176.870 -0.067 0.000 1.152 330 L CA 0.459 55.256 54.840 -0.071 0.000 0.855 330 L CB 0.927 42.899 42.059 -0.146 0.000 1.129 330 L HN 0.615 nan 8.230 nan 0.000 0.463 331 S N 3.634 119.306 115.700 -0.046 0.000 2.632 331 S HA 0.508 5.027 4.470 0.081 0.000 0.267 331 S C 1.283 175.844 174.600 -0.066 0.000 1.276 331 S CA -0.254 57.916 58.200 -0.049 0.000 0.998 331 S CB 1.199 64.376 63.200 -0.038 0.000 0.953 331 S HN 0.895 nan 8.310 nan 0.000 0.547 332 A N 1.901 124.682 122.820 -0.066 0.000 1.917 332 A HA 0.034 4.403 4.320 0.081 0.000 0.219 332 A C 2.408 179.944 177.584 -0.080 0.000 1.182 332 A CA 2.096 54.087 52.037 -0.077 0.000 0.633 332 A CB -1.747 17.215 19.000 -0.062 0.000 0.819 332 A HN 1.406 nan 8.150 nan 0.000 0.448 333 A N -0.886 121.895 122.820 -0.065 0.000 1.933 333 A HA -0.115 4.254 4.320 0.081 0.000 0.218 333 A C 1.901 179.441 177.584 -0.074 0.000 1.175 333 A CA 1.689 53.685 52.037 -0.067 0.000 0.628 333 A CB -0.263 18.701 19.000 -0.059 0.000 0.814 333 A HN 0.307 nan 8.150 nan 0.000 0.444 334 K N 0.375 120.741 120.400 -0.056 0.000 2.487 334 K HA -0.014 4.355 4.320 0.081 0.000 0.192 334 K C 1.762 178.370 176.600 0.014 0.000 1.027 334 K CA 1.152 57.424 56.287 -0.025 0.000 1.054 334 K CB -0.676 31.830 32.500 0.009 0.000 0.824 334 K HN 0.760 nan 8.250 nan 0.000 0.510 335 T N -0.870 113.645 114.554 -0.064 0.000 2.962 335 T HA -0.034 4.365 4.350 0.081 0.000 0.270 335 T C 1.299 175.894 174.700 -0.175 0.000 1.088 335 T CA 0.407 62.423 62.100 -0.139 0.000 1.127 335 T CB -0.493 68.169 68.868 -0.343 0.000 0.883 335 T HN 0.315 nan 8.240 nan 0.000 0.493 336 I N -2.368 118.127 120.570 -0.125 0.000 3.002 336 I HA 0.786 5.005 4.170 0.081 0.000 0.310 336 I C -1.013 174.954 176.117 -0.250 0.000 1.087 336 I CA -1.385 59.849 61.300 -0.110 0.000 1.017 336 I CB 2.535 40.522 38.000 -0.021 0.000 1.226 336 I HN -0.073 nan 8.210 nan 0.000 0.443 337 S N 3.042 118.418 115.700 -0.539 0.000 2.519 337 S HA 0.656 5.175 4.470 0.081 0.000 0.309 337 S C -0.895 173.210 174.600 -0.825 0.000 1.100 337 S CA -0.475 57.218 58.200 -0.847 0.000 1.059 337 S CB 1.390 63.720 63.200 -1.450 0.000 1.008 337 S HN 0.495 nan 8.310 nan 0.000 0.478 338 V N 6.390 125.902 119.914 -0.670 0.000 2.370 338 V HA 0.532 4.701 4.120 0.081 0.000 0.279 338 V C -0.689 175.061 176.094 -0.572 0.000 1.029 338 V CA -0.443 61.588 62.300 -0.448 0.000 0.870 338 V CB 0.343 32.027 31.823 -0.232 0.000 0.984 338 V HN 0.799 nan 8.190 nan 0.000 0.451 339 F N 1.707 121.569 119.950 -0.147 0.000 2.450 339 F HA 0.500 5.067 4.527 0.067 0.000 0.328 339 F C 1.073 176.811 175.800 -0.102 0.000 1.068 339 F CA -0.740 57.185 58.000 -0.126 0.000 1.007 339 F CB 1.316 40.238 39.000 -0.131 0.000 1.251 339 F HN 0.531 nan 8.300 nan 0.000 0.492 340 S N 0.357 116.121 115.700 0.107 0.000 2.563 340 S HA 0.353 4.871 4.470 0.081 0.000 0.294 340 S C 0.984 175.586 174.600 0.004 0.000 1.279 340 S CA 0.030 58.247 58.200 0.029 0.000 1.069 340 S CB 0.235 63.447 63.200 0.019 0.000 0.828 340 S HN 1.579 nan 8.310 nan 0.000 0.497 341 G N 2.364 111.153 108.800 -0.018 0.000 2.217 341 G HA2 -0.115 3.893 3.960 0.081 0.000 0.246 341 G HA3 -0.115 3.893 3.960 0.081 0.000 0.246 341 G C 0.414 175.284 174.900 -0.050 0.000 0.990 341 G CA -0.122 44.951 45.100 -0.044 0.000 0.627 341 G HN 1.591 nan 8.290 nan 0.000 0.522 342 G N 0.124 108.909 108.800 -0.024 0.000 2.327 342 G HA2 0.602 4.611 3.960 0.081 0.000 0.302 342 G HA3 0.602 4.611 3.960 0.081 0.000 0.302 342 G C 0.791 175.685 174.900 -0.011 0.000 1.113 342 G CA 1.024 46.116 45.100 -0.014 0.000 0.921 342 G HN 1.219 nan 8.290 nan 0.000 0.425 343 T N -1.429 113.125 114.554 0.001 0.000 3.041 343 T HA 0.593 4.992 4.350 0.081 0.000 0.276 343 T C 0.583 175.296 174.700 0.022 0.000 0.948 343 T CA 0.619 62.722 62.100 0.006 0.000 0.885 343 T CB 0.572 69.445 68.868 0.009 0.000 1.175 343 T HN 1.114 nan 8.240 nan 0.000 0.529 344 A N 1.072 123.916 122.820 0.040 0.000 2.486 344 A HA 0.860 5.229 4.320 0.081 0.000 0.300 344 A C -1.865 175.767 177.584 0.079 0.000 1.048 344 A CA -0.857 51.218 52.037 0.063 0.000 0.696 344 A CB 1.939 20.991 19.000 0.087 0.000 1.278 344 A HN 0.644 nan 8.150 nan 0.000 0.405 345 L N 1.362 122.630 121.223 0.076 0.000 2.588 345 L HA 0.563 4.952 4.340 0.081 0.000 0.263 345 L C -1.934 174.963 176.870 0.044 0.000 0.935 345 L CA -0.240 54.644 54.840 0.072 0.000 0.891 345 L CB 1.605 43.703 42.059 0.065 0.000 1.318 345 L HN 0.755 nan 8.230 nan 0.000 0.409 346 Y N 5.247 125.482 120.300 -0.108 0.000 2.341 346 Y HA 0.635 5.234 4.550 0.081 0.000 0.340 346 Y C -0.806 174.911 175.900 -0.305 0.000 0.997 346 Y CA -0.182 57.760 58.100 -0.264 0.000 1.149 346 Y CB 0.825 38.979 38.460 -0.510 0.000 1.171 346 Y HN 0.719 nan 8.280 nan 0.000 0.494 347 D N 4.144 124.077 120.400 -0.779 0.000 2.936 347 D HA 0.329 5.018 4.640 0.081 0.000 0.238 347 D C -1.630 174.291 176.300 -0.631 0.000 1.248 347 D CA -0.566 53.122 54.000 -0.521 0.000 0.903 347 D CB 1.710 42.480 40.800 -0.050 0.000 1.544 347 D HN 0.509 nan 8.370 nan 0.000 0.543 348 S N 0.281 115.709 115.700 -0.452 0.000 2.542 348 S HA 0.664 5.183 4.470 0.081 0.000 0.293 348 S C 0.942 175.515 174.600 -0.044 0.000 1.089 348 S CA -0.040 58.012 58.200 -0.246 0.000 0.961 348 S CB 1.569 64.672 63.200 -0.162 0.000 1.062 348 S HN 1.312 nan 8.310 nan 0.000 0.483 349 G N 1.537 110.328 108.800 -0.014 0.000 2.155 349 G HA2 -0.243 3.766 3.960 0.081 0.000 0.257 349 G HA3 -0.243 3.766 3.960 0.081 0.000 0.257 349 G C 0.143 175.085 174.900 0.070 0.000 0.983 349 G CA 0.235 45.357 45.100 0.037 0.000 0.676 349 G HN 1.145 nan 8.290 nan 0.000 0.528 350 T N 1.051 115.647 114.554 0.070 0.000 2.817 350 T HA 0.435 4.834 4.350 0.081 0.000 0.295 350 T C 0.597 175.325 174.700 0.047 0.000 0.958 350 T CA 0.266 62.426 62.100 0.100 0.000 1.157 350 T CB 1.116 70.046 68.868 0.103 0.000 0.898 350 T HN 0.310 nan 8.240 nan 0.000 0.536 351 L N 4.394 125.653 121.223 0.060 0.000 2.287 351 L HA 0.505 4.894 4.340 0.081 0.000 0.287 351 L C -0.548 176.325 176.870 0.006 0.000 1.022 351 L CA -0.984 53.879 54.840 0.038 0.000 0.814 351 L CB 1.379 43.480 42.059 0.069 0.000 1.217 351 L HN 0.426 nan 8.230 nan 0.000 0.420 352 L N 5.499 126.705 121.223 -0.030 0.000 2.298 352 L HA 0.469 4.857 4.340 0.081 0.000 0.284 352 L C 0.069 176.912 176.870 -0.046 0.000 1.013 352 L CA 0.030 54.828 54.840 -0.069 0.000 0.824 352 L CB 0.716 42.712 42.059 -0.105 0.000 1.221 352 L HN 0.565 nan 8.230 nan 0.000 0.418 353 N N 4.284 122.961 118.700 -0.038 0.000 2.727 353 N HA -0.218 4.571 4.740 0.081 0.000 0.249 353 N C 0.971 176.481 175.510 0.000 0.000 1.048 353 N CA 1.302 54.340 53.050 -0.020 0.000 0.714 353 N CB -1.385 37.076 38.487 -0.043 0.000 0.959 353 N HN 1.241 nan 8.380 nan 0.000 0.544 354 G N -2.668 106.143 108.800 0.018 0.000 2.179 354 G HA2 -0.311 3.698 3.960 0.081 0.000 0.260 354 G HA3 -0.311 3.698 3.960 0.081 0.000 0.260 354 G C 0.122 175.029 174.900 0.012 0.000 0.977 354 G CA 0.747 45.859 45.100 0.022 0.000 0.641 354 G HN 0.559 nan 8.290 nan 0.000 0.533 355 T N 1.288 115.842 114.554 0.001 0.000 2.797 355 T HA 0.546 4.944 4.350 0.081 0.000 0.279 355 T C 0.134 174.831 174.700 -0.006 0.000 0.991 355 T CA -0.461 61.637 62.100 -0.004 0.000 0.979 355 T CB 1.614 70.474 68.868 -0.013 0.000 0.943 355 T HN 0.366 nan 8.240 nan 0.000 0.444 356 Q N 2.714 122.513 119.800 -0.002 0.000 2.289 356 Q HA 0.451 4.840 4.340 0.081 0.000 0.273 356 Q C 0.116 176.107 176.000 -0.016 0.000 1.029 356 Q CA -0.011 55.790 55.803 -0.003 0.000 0.896 356 Q CB 0.320 29.059 28.738 0.001 0.000 1.182 356 Q HN 0.655 nan 8.270 nan 0.000 0.385 357 I N -1.121 119.436 120.570 -0.022 0.000 3.108 357 I HA 0.585 4.804 4.170 0.081 0.000 0.312 357 I C -0.756 175.338 176.117 -0.038 0.000 1.095 357 I CA -1.248 60.032 61.300 -0.034 0.000 1.000 357 I CB 2.198 40.168 38.000 -0.049 0.000 1.229 357 I HN 0.300 nan 8.210 nan 0.000 0.454 358 N N 2.060 120.733 118.700 -0.045 0.000 2.626 358 N HA 0.472 5.261 4.740 0.081 0.000 0.249 358 N C 0.293 175.777 175.510 -0.043 0.000 1.021 358 N CA -0.108 52.909 53.050 -0.055 0.000 0.886 358 N CB 1.754 40.203 38.487 -0.062 0.000 1.149 358 N HN 0.875 nan 8.380 nan 0.000 0.517 359 A N 2.331 125.139 122.820 -0.020 0.000 1.930 359 A HA -0.107 4.262 4.320 0.081 0.000 0.217 359 A C 2.146 179.729 177.584 -0.001 0.000 1.175 359 A CA 1.712 53.743 52.037 -0.009 0.000 0.627 359 A CB -0.469 18.554 19.000 0.039 0.000 0.815 359 A HN 0.607 nan 8.150 nan 0.000 0.443 360 S N -0.315 115.384 115.700 -0.001 0.000 2.348 360 S HA -0.071 4.447 4.470 0.081 0.000 0.221 360 S C 2.235 176.819 174.600 -0.026 0.000 1.033 360 S CA 1.702 59.895 58.200 -0.013 0.000 1.010 360 S CB -0.517 62.657 63.200 -0.043 0.000 0.891 360 S HN 0.830 nan 8.310 nan 0.000 0.442 361 A N 1.291 124.088 122.820 -0.038 0.000 1.933 361 A HA 0.173 4.542 4.320 0.081 0.000 0.218 361 A C 2.408 179.972 177.584 -0.033 0.000 1.175 361 A CA 1.859 53.876 52.037 -0.034 0.000 0.628 361 A CB -1.303 17.674 19.000 -0.038 0.000 0.814 361 A HN 0.780 nan 8.150 nan 0.000 0.444 362 A N -0.364 122.434 122.820 -0.037 0.000 2.070 362 A HA -0.139 4.230 4.320 0.081 0.000 0.220 362 A C 1.673 179.231 177.584 -0.042 0.000 1.159 362 A CA 1.497 53.510 52.037 -0.040 0.000 0.656 362 A CB -0.399 18.574 19.000 -0.046 0.000 0.800 362 A HN 0.583 nan 8.150 nan 0.000 0.453 363 N N -1.283 117.392 118.700 -0.041 0.000 2.203 363 N HA 0.172 4.961 4.740 0.081 0.000 0.207 363 N C 0.939 176.424 175.510 -0.040 0.000 1.130 363 N CA 0.737 53.758 53.050 -0.048 0.000 0.861 363 N CB 0.664 39.117 38.487 -0.056 0.000 1.005 363 N HN 0.546 nan 8.380 nan 0.000 0.507 364 G N 1.473 110.254 108.800 -0.031 0.000 2.168 364 G HA2 -0.277 3.732 3.960 0.081 0.000 0.257 364 G HA3 -0.277 3.732 3.960 0.081 0.000 0.257 364 G C 0.088 174.977 174.900 -0.018 0.000 0.997 364 G CA 0.216 45.302 45.100 -0.024 0.000 0.708 364 G HN 0.251 nan 8.290 nan 0.000 0.520 365 L N 0.567 121.781 121.223 -0.015 0.000 2.418 365 L HA 0.529 4.917 4.340 0.081 0.000 0.265 365 L C 1.374 178.248 176.870 0.006 0.000 1.143 365 L CA -0.242 54.596 54.840 -0.003 0.000 0.809 365 L CB 1.325 43.386 42.059 0.002 0.000 1.124 365 L HN 0.228 nan 8.230 nan 0.000 0.456 366 S N 0.211 115.922 115.700 0.019 0.000 2.562 366 S HA 0.022 4.541 4.470 0.081 0.000 0.281 366 S C 1.085 175.710 174.600 0.043 0.000 1.333 366 S CA -0.284 57.934 58.200 0.031 0.000 1.052 366 S CB 0.786 64.011 63.200 0.041 0.000 0.884 366 S HN 0.713 nan 8.310 nan 0.000 0.506 367 S N 2.482 118.211 115.700 0.048 0.000 2.593 367 S HA 0.107 4.626 4.470 0.081 0.000 0.217 367 S C 0.352 175.041 174.600 0.149 0.000 0.966 367 S CA -0.162 58.082 58.200 0.074 0.000 0.914 367 S CB -0.397 62.831 63.200 0.046 0.000 0.776 367 S HN 0.728 nan 8.310 nan 0.000 0.523 368 S N 1.719 117.486 115.700 0.112 0.000 2.410 368 S HA 0.485 5.004 4.470 0.081 0.000 0.304 368 S C 0.597 175.282 174.600 0.141 0.000 1.095 368 S CA -0.477 57.792 58.200 0.116 0.000 1.089 368 S CB 1.200 64.452 63.200 0.087 0.000 0.968 368 S HN 0.541 nan 8.310 nan 0.000 0.480 369 V N -0.131 119.893 119.914 0.184 0.000 3.621 369 V HA 0.580 4.749 4.120 0.081 0.000 0.285 369 V C 1.361 177.677 176.094 0.370 0.000 1.346 369 V CA 0.144 62.614 62.300 0.283 0.000 1.104 369 V CB -0.937 31.117 31.823 0.386 0.000 0.913 369 V HN 1.340 nan 8.190 nan 0.000 0.432 370 G N -0.272 108.682 108.800 0.255 0.000 2.148 370 G HA2 -0.248 3.761 3.960 0.081 0.000 0.254 370 G HA3 -0.248 3.761 3.960 0.081 0.000 0.254 370 G C -0.199 174.905 174.900 0.340 0.000 0.981 370 G CA 0.523 45.767 45.100 0.240 0.000 0.670 370 G HN 1.515 nan 8.290 nan 0.000 0.528 371 W N -0.754 120.571 121.300 0.041 0.000 3.066 371 W HA 0.718 5.425 4.660 0.079 0.000 0.330 371 W C -0.574 175.861 176.519 -0.141 0.000 1.253 371 W CA -0.642 56.694 57.345 -0.015 0.000 1.187 371 W CB 0.637 30.119 29.460 0.036 0.000 1.434 371 W HN 0.875 nan 8.180 nan 0.000 0.572 372 T N 0.199 114.518 114.554 -0.393 0.000 2.928 372 T HA 0.542 4.941 4.350 0.081 0.000 0.296 372 T C -2.861 171.377 174.700 -0.771 0.000 1.000 372 T CA -1.741 59.785 62.100 -0.956 0.000 0.989 372 T CB 1.888 70.428 68.868 -0.546 0.000 1.005 372 T HN 0.196 nan 8.240 nan 0.000 0.442 373 P HA 0.217 nan 4.420 nan 0.000 0.271 373 P C 0.792 177.879 177.300 -0.354 0.000 1.226 373 P CA -0.368 62.326 63.100 -0.676 0.000 0.765 373 P CB 1.000 32.056 31.700 -1.074 0.000 0.835 374 S N 2.878 118.427 115.700 -0.251 0.000 2.483 374 S HA 0.096 4.615 4.470 0.081 0.000 0.221 374 S C 0.718 175.159 174.600 -0.265 0.000 1.030 374 S CA -0.030 58.043 58.200 -0.211 0.000 0.925 374 S CB -0.390 62.719 63.200 -0.153 0.000 0.795 374 S HN 0.279 nan 8.310 nan 0.000 0.511 375 L N 3.893 124.973 121.223 -0.239 0.000 2.328 375 L HA 0.493 4.881 4.340 0.081 0.000 0.280 375 L C -0.405 176.441 176.870 -0.041 0.000 1.111 375 L CA -0.506 54.226 54.840 -0.180 0.000 0.909 375 L CB -0.389 41.581 42.059 -0.148 0.000 1.277 375 L HN 0.547 nan 8.230 nan 0.000 0.433 376 H N 0.129 119.158 119.070 -0.068 0.000 3.046 376 H HA 0.731 5.337 4.556 0.082 0.000 0.361 376 H C -0.060 175.235 175.328 -0.055 0.000 1.235 376 H CA -0.713 55.311 56.048 -0.039 0.000 1.146 376 H CB 0.825 30.495 29.762 -0.153 0.000 1.859 376 H HN 0.254 nan 8.280 nan 0.000 0.548 377 G N -0.043 108.830 108.800 0.122 0.000 2.516 377 G HA2 0.294 4.303 3.960 0.081 0.000 0.276 377 G HA3 0.294 4.303 3.960 0.081 0.000 0.276 377 G C -0.291 174.722 174.900 0.187 0.000 1.390 377 G CA -0.425 44.740 45.100 0.108 0.000 1.050 377 G HN 0.675 nan 8.290 nan 0.000 0.519 378 S N -1.186 114.611 115.700 0.162 0.000 2.560 378 S HA 0.163 4.682 4.470 0.081 0.000 0.284 378 S C 0.301 175.021 174.600 0.200 0.000 1.327 378 S CA -0.277 58.020 58.200 0.161 0.000 1.055 378 S CB -0.254 63.029 63.200 0.138 0.000 0.868 378 S HN 0.268 nan 8.310 nan 0.000 0.506 379 I N 4.384 125.023 120.570 0.116 0.000 2.321 379 I HA 0.223 4.442 4.170 0.081 0.000 0.291 379 I C -0.232 175.975 176.117 0.151 0.000 0.998 379 I CA -0.835 60.522 61.300 0.095 0.000 1.227 379 I CB 1.191 39.135 38.000 -0.093 0.000 1.368 379 I HN 0.510 nan 8.210 nan 0.000 0.466 380 D N 5.567 126.101 120.400 0.224 0.000 2.414 380 D HA 0.233 4.922 4.640 0.081 0.000 0.242 380 D C 0.357 176.734 176.300 0.130 0.000 1.129 380 D CA -0.015 54.097 54.000 0.188 0.000 0.885 380 D CB 1.118 42.058 40.800 0.234 0.000 1.198 380 D HN 0.580 nan 8.370 nan 0.000 0.437 381 A N 1.809 124.691 122.820 0.103 0.000 2.531 381 A HA 0.079 4.448 4.320 0.081 0.000 0.236 381 A C 1.498 179.134 177.584 0.087 0.000 1.062 381 A CA -0.086 52.001 52.037 0.082 0.000 0.760 381 A CB 0.184 19.224 19.000 0.066 0.000 0.995 381 A HN 0.503 nan 8.150 nan 0.000 0.501 382 S N 1.926 117.676 115.700 0.083 0.000 2.402 382 S HA -0.190 4.329 4.470 0.081 0.000 0.233 382 S C 2.172 176.816 174.600 0.074 0.000 1.030 382 S CA 1.536 59.790 58.200 0.090 0.000 1.003 382 S CB -0.413 62.840 63.200 0.089 0.000 0.813 382 S HN 1.092 nan 8.310 nan 0.000 0.477 383 A N 1.955 124.810 122.820 0.059 0.000 2.076 383 A HA -0.097 4.272 4.320 0.081 0.000 0.220 383 A C 1.745 179.349 177.584 0.034 0.000 1.160 383 A CA 1.314 53.377 52.037 0.043 0.000 0.653 383 A CB -0.285 18.737 19.000 0.037 0.000 0.801 383 A HN 0.448 nan 8.150 nan 0.000 0.455 384 N N -0.923 117.806 118.700 0.048 0.000 2.205 384 N HA 0.090 4.879 4.740 0.081 0.000 0.201 384 N C 1.319 176.855 175.510 0.044 0.000 1.128 384 N CA 0.495 53.572 53.050 0.045 0.000 0.867 384 N CB 0.474 39.002 38.487 0.069 0.000 0.996 384 N HN 0.225 nan 8.380 nan 0.000 0.503 385 V N 1.570 121.513 119.914 0.048 0.000 2.295 385 V HA -0.214 3.955 4.120 0.081 0.000 0.246 385 V C 2.549 178.613 176.094 -0.051 0.000 1.049 385 V CA 1.584 63.912 62.300 0.047 0.000 1.024 385 V CB -0.317 31.556 31.823 0.083 0.000 0.648 385 V HN 0.295 nan 8.190 nan 0.000 0.447 386 K N 0.030 120.319 120.400 -0.186 0.000 2.009 386 K HA -0.209 4.160 4.320 0.081 0.000 0.210 386 K C 2.352 178.731 176.600 -0.369 0.000 1.049 386 K CA 2.135 58.067 56.287 -0.592 0.000 0.929 386 K CB -0.265 31.833 32.500 -0.669 0.000 0.714 386 K HN 0.443 nan 8.250 nan 0.000 0.440 387 S N 1.141 116.733 115.700 -0.180 0.000 2.356 387 S HA -0.103 4.415 4.470 0.081 0.000 0.223 387 S C 1.637 176.216 174.600 -0.036 0.000 1.032 387 S CA 1.422 59.564 58.200 -0.097 0.000 1.005 387 S CB -0.469 62.704 63.200 -0.045 0.000 0.867 387 S HN 0.388 nan 8.310 nan 0.000 0.449 388 N N 1.284 119.999 118.700 0.025 0.000 2.069 388 N HA -0.064 4.725 4.740 0.081 0.000 0.191 388 N C 1.737 177.331 175.510 0.140 0.000 1.031 388 N CA 1.005 54.125 53.050 0.117 0.000 0.852 388 N CB -0.834 37.780 38.487 0.212 0.000 1.018 388 N HN 0.201 nan 8.380 nan 0.000 0.423 389 V N 1.532 121.497 119.914 0.086 0.000 2.307 389 V HA -0.119 4.050 4.120 0.081 0.000 0.245 389 V C 2.265 178.349 176.094 -0.017 0.000 1.045 389 V CA 1.069 63.409 62.300 0.066 0.000 1.024 389 V CB -0.404 31.447 31.823 0.048 0.000 0.651 389 V HN 0.211 nan 8.190 nan 0.000 0.449 390 I N 0.739 121.252 120.570 -0.095 0.000 2.163 390 I HA -0.255 3.964 4.170 0.081 0.000 0.243 390 I C 2.316 178.378 176.117 -0.092 0.000 1.085 390 I CA 1.581 62.799 61.300 -0.137 0.000 1.347 390 I CB -0.525 37.385 38.000 -0.150 0.000 1.044 390 I HN 0.370 nan 8.210 nan 0.000 0.408 391 N N 0.411 119.091 118.700 -0.034 0.000 2.244 391 N HA -0.159 4.630 4.740 0.081 0.000 0.183 391 N C 1.673 177.205 175.510 0.036 0.000 1.016 391 N CA 1.192 54.240 53.050 -0.002 0.000 0.866 391 N CB -0.093 38.403 38.487 0.014 0.000 0.980 391 N HN 0.554 nan 8.380 nan 0.000 0.430 392 Q N -0.723 119.134 119.800 0.095 0.000 2.353 392 Q HA 0.349 4.738 4.340 0.081 0.000 0.240 392 Q C 0.029 176.175 176.000 0.244 0.000 0.868 392 Q CA -0.196 55.719 55.803 0.187 0.000 0.944 392 Q CB 0.813 29.713 28.738 0.270 0.000 1.104 392 Q HN 0.150 nan 8.270 nan 0.000 0.531 393 A N 1.075 123.982 122.820 0.145 0.000 2.401 393 A HA 0.612 4.981 4.320 0.081 0.000 0.259 393 A C 0.536 178.154 177.584 0.056 0.000 1.103 393 A CA 0.754 52.834 52.037 0.071 0.000 0.789 393 A CB 0.078 19.068 19.000 -0.017 0.000 1.035 393 A HN 0.287 nan 8.150 nan 0.000 0.491 394 G N -0.242 108.616 108.800 0.096 0.000 2.423 394 G HA2 0.511 4.520 3.960 0.081 0.000 0.684 394 G HA3 0.511 4.520 3.960 0.081 0.000 0.684 394 G C -0.097 174.886 174.900 0.138 0.000 1.309 394 G CA -0.235 44.955 45.100 0.150 0.000 0.950 394 G HN 2.147 nan 8.290 nan 0.000 0.587 395 A N -0.752 122.102 122.820 0.055 0.000 2.386 395 A HA 0.771 5.140 4.320 0.081 0.000 0.248 395 A C 1.915 179.512 177.584 0.021 0.000 1.082 395 A CA 1.810 53.849 52.037 0.005 0.000 0.789 395 A CB 0.189 19.135 19.000 -0.089 0.000 1.025 395 A HN 2.965 nan 8.150 nan 0.000 0.490 396 G N 0.359 109.153 108.800 -0.011 0.000 2.143 396 G HA2 -0.213 3.796 3.960 0.081 0.000 0.248 396 G HA3 -0.213 3.796 3.960 0.081 0.000 0.248 396 G C 0.681 175.575 174.900 -0.009 0.000 0.991 396 G CA 0.683 45.774 45.100 -0.015 0.000 0.689 396 G HN 0.657 nan 8.290 nan 0.000 0.522 397 K N -0.882 119.515 120.400 -0.006 0.000 2.354 397 K HA 0.400 4.768 4.320 0.081 0.000 0.194 397 K C 2.023 178.558 176.600 -0.109 0.000 1.045 397 K CA 0.673 56.952 56.287 -0.013 0.000 1.026 397 K CB 0.325 32.880 32.500 0.092 0.000 0.866 397 K HN 0.525 nan 8.250 nan 0.000 0.530 398 L N 0.174 121.294 121.223 -0.172 0.000 3.194 398 L HA 0.227 4.616 4.340 0.081 0.000 0.183 398 L C 0.137 176.942 176.870 -0.108 0.000 1.359 398 L CA -0.334 54.387 54.840 -0.198 0.000 1.759 398 L CB -0.468 41.402 42.059 -0.316 0.000 1.854 398 L HN 0.147 nan 8.230 nan 0.000 0.906 399 N N 0.000 118.644 118.700 -0.094 0.000 1.763 399 N HA 0.000 4.789 4.740 0.081 0.000 0.220 399 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 399 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 399 N HN 0.000 nan 8.380 nan 0.000 0.667