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 1v00_1_A DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNNDLTL QGAAIITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYTKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG VFNNSKQDNS YQTLAVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKILL AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFHASLPET 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.114 176.094 0.034 0.000 1.182 1 V CA 0.000 62.312 62.300 0.020 0.000 1.235 1 V CB 0.000 31.833 31.823 0.017 0.000 1.184 2 E N 2.708 122.923 120.200 0.025 0.000 2.115 2 E HA 0.601 5.061 4.350 0.184 0.000 0.282 2 E C -0.132 176.489 176.600 0.035 0.000 0.987 2 E CA -0.307 56.126 56.400 0.053 0.000 0.797 2 E CB 1.808 31.550 29.700 0.070 0.000 1.086 2 E HN 0.832 nan 8.360 nan 0.000 0.397 3 T N 0.819 115.412 114.554 0.065 0.000 2.924 3 T HA 0.757 5.218 4.350 0.184 0.000 0.291 3 T C -0.359 174.406 174.700 0.110 0.000 1.045 3 T CA -0.830 61.300 62.100 0.050 0.000 1.015 3 T CB 1.387 70.313 68.868 0.097 0.000 1.103 3 T HN 0.427 nan 8.240 nan 0.000 0.496 4 I N 1.274 121.907 120.570 0.105 0.000 2.827 4 I HA 0.664 4.945 4.170 0.184 0.000 0.298 4 I C -1.428 174.818 176.117 0.214 0.000 1.235 4 I CA -0.369 61.048 61.300 0.196 0.000 1.021 4 I CB 2.105 40.263 38.000 0.263 0.000 1.259 4 I HN 1.204 nan 8.210 nan 0.000 0.427 5 S N 5.435 121.258 115.700 0.205 0.000 2.552 5 S HA 0.801 5.382 4.470 0.184 0.000 0.272 5 S C -1.234 173.387 174.600 0.036 0.000 1.150 5 S CA -0.692 57.566 58.200 0.097 0.000 0.849 5 S CB 1.833 65.114 63.200 0.135 0.000 1.113 5 S HN 0.893 nan 8.310 nan 0.000 0.458 6 F N -1.460 118.384 119.950 -0.176 0.000 2.654 6 F HA 0.899 5.532 4.527 0.177 0.000 0.308 6 F C -0.891 174.686 175.800 -0.372 0.000 1.108 6 F CA -0.745 57.037 58.000 -0.363 0.000 0.957 6 F CB 1.429 40.043 39.000 -0.643 0.000 1.309 6 F HN 0.835 nan 8.300 nan 0.000 0.446 7 S N 1.936 117.532 115.700 -0.175 0.000 2.649 7 S HA 0.699 5.280 4.470 0.184 0.000 0.274 7 S C -2.113 172.308 174.600 -0.298 0.000 1.176 7 S CA -0.387 57.726 58.200 -0.144 0.000 0.988 7 S CB 0.316 63.445 63.200 -0.118 0.000 1.071 7 S HN 0.564 nan 8.310 nan 0.000 0.478 8 F N 3.607 123.623 119.950 0.110 0.000 2.347 8 F HA 0.303 4.939 4.527 0.181 0.000 0.366 8 F C 1.661 177.390 175.800 -0.117 0.000 1.107 8 F CA -0.682 57.289 58.000 -0.048 0.000 1.058 8 F CB 1.728 40.619 39.000 -0.182 0.000 1.236 8 F HN 0.672 nan 8.300 nan 0.000 0.456 9 S N 0.907 116.636 115.700 0.049 0.000 2.481 9 S HA -0.007 4.574 4.470 0.184 0.000 0.231 9 S C 0.242 174.843 174.600 0.001 0.000 0.996 9 S CA 0.692 58.912 58.200 0.033 0.000 0.942 9 S CB -0.550 62.667 63.200 0.028 0.000 0.768 9 S HN 0.775 nan 8.310 nan 0.000 0.520 10 E N -1.184 118.971 120.200 -0.075 0.000 2.432 10 E HA 0.540 5.001 4.350 0.184 0.000 0.279 10 E C -1.760 174.683 176.600 -0.261 0.000 1.099 10 E CA -1.151 55.170 56.400 -0.133 0.000 0.859 10 E CB 0.151 29.885 29.700 0.056 0.000 1.402 10 E HN 0.089 nan 8.360 nan 0.000 0.451 11 F N 0.757 120.811 119.950 0.172 0.000 2.425 11 F HA 0.376 5.013 4.527 0.183 0.000 0.331 11 F C 0.074 175.927 175.800 0.089 0.000 1.085 11 F CA -0.572 57.486 58.000 0.095 0.000 1.028 11 F CB 1.744 40.747 39.000 0.006 0.000 1.177 11 F HN 0.450 nan 8.300 nan 0.000 0.487 12 E N 1.821 122.177 120.200 0.259 0.000 2.218 12 E HA 0.480 4.940 4.350 0.184 0.000 0.263 12 E C -3.057 173.619 176.600 0.125 0.000 0.879 12 E CA -2.568 53.934 56.400 0.170 0.000 0.762 12 E CB 1.614 31.405 29.700 0.151 0.000 1.166 12 E HN 0.185 nan 8.360 nan 0.000 0.415 13 P HA 0.044 nan 4.420 nan 0.000 0.264 13 P C 0.791 178.119 177.300 0.046 0.000 1.193 13 P CA 1.404 64.536 63.100 0.052 0.000 0.763 13 P CB 0.761 32.486 31.700 0.042 0.000 0.810 14 G N 2.625 111.442 108.800 0.029 0.000 2.284 14 G HA2 -0.261 3.810 3.960 0.184 0.000 0.230 14 G HA3 -0.261 3.810 3.960 0.184 0.000 0.230 14 G C 0.570 175.491 174.900 0.034 0.000 1.021 14 G CA -0.312 44.803 45.100 0.025 0.000 0.619 14 G HN 0.676 nan 8.290 nan 0.000 0.510 15 N N 1.742 120.479 118.700 0.062 0.000 2.365 15 N HA 0.008 4.859 4.740 0.184 0.000 0.265 15 N C 1.097 176.638 175.510 0.052 0.000 1.288 15 N CA 0.530 53.633 53.050 0.088 0.000 0.869 15 N CB 0.109 38.696 38.487 0.167 0.000 1.071 15 N HN 0.410 nan 8.380 nan 0.000 0.480 16 N N 2.668 121.389 118.700 0.035 0.000 2.550 16 N HA -0.075 4.776 4.740 0.184 0.000 0.186 16 N C 0.112 175.599 175.510 -0.037 0.000 1.110 16 N CA 0.362 53.407 53.050 -0.008 0.000 0.912 16 N CB 0.234 38.711 38.487 -0.017 0.000 0.968 16 N HN 0.603 nan 8.380 nan 0.000 0.448 17 D N 0.495 120.909 120.400 0.024 0.000 2.348 17 D HA 0.055 4.805 4.640 0.184 0.000 0.216 17 D C 0.418 176.662 176.300 -0.093 0.000 0.970 17 D CA 0.518 54.503 54.000 -0.024 0.000 0.889 17 D CB 0.723 41.688 40.800 0.274 0.000 0.912 17 D HN 0.242 nan 8.370 nan 0.000 0.524 18 L N 0.135 121.329 121.223 -0.048 0.000 2.365 18 L HA 0.306 4.756 4.340 0.184 0.000 0.273 18 L C -0.206 176.615 176.870 -0.082 0.000 1.000 18 L CA -0.444 54.349 54.840 -0.079 0.000 0.819 18 L CB 2.504 44.486 42.059 -0.128 0.000 1.284 18 L HN -0.359 nan 8.230 nan 0.000 0.418 19 T N 3.942 118.449 114.554 -0.078 0.000 2.771 19 T HA 0.549 5.009 4.350 0.184 0.000 0.281 19 T C -0.165 174.490 174.700 -0.075 0.000 0.982 19 T CA -0.404 61.652 62.100 -0.073 0.000 0.978 19 T CB 0.937 69.763 68.868 -0.070 0.000 0.930 19 T HN 0.256 nan 8.240 nan 0.000 0.447 20 L N 3.776 124.951 121.223 -0.080 0.000 2.307 20 L HA 0.521 4.972 4.340 0.184 0.000 0.282 20 L C 0.326 177.149 176.870 -0.078 0.000 1.051 20 L CA -0.702 54.082 54.840 -0.093 0.000 0.804 20 L CB 1.107 43.107 42.059 -0.098 0.000 1.197 20 L HN 0.512 nan 8.230 nan 0.000 0.431 21 Q N 1.282 121.033 119.800 -0.081 0.000 2.423 21 Q HA 0.610 5.060 4.340 0.184 0.000 0.278 21 Q C 0.355 176.304 176.000 -0.085 0.000 1.097 21 Q CA -0.330 55.429 55.803 -0.074 0.000 0.809 21 Q CB 2.564 31.265 28.738 -0.062 0.000 1.391 21 Q HN 0.802 nan 8.270 nan 0.000 0.428 22 G N 1.195 109.945 108.800 -0.083 0.000 2.583 22 G HA2 -0.402 3.668 3.960 0.184 0.000 0.292 22 G HA3 -0.402 3.668 3.960 0.184 0.000 0.292 22 G C 0.630 175.478 174.900 -0.086 0.000 1.203 22 G CA 0.393 45.438 45.100 -0.091 0.000 0.987 22 G HN 0.881 nan 8.290 nan 0.000 0.554 23 A N 0.487 123.253 122.820 -0.090 0.000 2.167 23 A HA 0.642 5.072 4.320 0.184 0.000 0.214 23 A C 1.892 179.428 177.584 -0.079 0.000 1.151 23 A CA 1.666 53.655 52.037 -0.079 0.000 0.735 23 A CB -0.787 18.169 19.000 -0.074 0.000 0.802 23 A HN 2.496 nan 8.150 nan 0.000 0.467 24 A N 0.098 122.861 122.820 -0.096 0.000 2.584 24 A HA 0.411 4.842 4.320 0.184 0.000 0.239 24 A C -0.003 177.518 177.584 -0.105 0.000 1.043 24 A CA 0.707 52.675 52.037 -0.116 0.000 0.756 24 A CB -0.392 18.521 19.000 -0.144 0.000 0.963 24 A HN 0.459 nan 8.150 nan 0.000 0.511 25 I N 1.931 122.436 120.570 -0.108 0.000 2.769 25 I HA 0.378 4.659 4.170 0.184 0.000 0.298 25 I C -0.647 175.411 176.117 -0.100 0.000 1.128 25 I CA -0.466 60.783 61.300 -0.085 0.000 1.031 25 I CB 2.251 40.219 38.000 -0.053 0.000 1.235 25 I HN 0.503 nan 8.210 nan 0.000 0.423 26 I N 3.710 124.238 120.570 -0.071 0.000 2.362 26 I HA 0.244 4.524 4.170 0.184 0.000 0.289 26 I C 0.490 176.613 176.117 0.011 0.000 0.994 26 I CA -0.429 60.846 61.300 -0.043 0.000 1.158 26 I CB 1.935 39.925 38.000 -0.015 0.000 1.315 26 I HN 0.616 nan 8.210 nan 0.000 0.451 27 T N 1.387 115.962 114.554 0.034 0.000 2.828 27 T HA 0.061 4.521 4.350 0.184 0.000 0.290 27 T C 0.792 175.534 174.700 0.070 0.000 1.019 27 T CA -0.408 61.721 62.100 0.049 0.000 1.031 27 T CB 1.400 70.304 68.868 0.060 0.000 1.001 27 T HN 0.611 nan 8.240 nan 0.000 0.531 28 Q N 1.111 120.947 119.800 0.060 0.000 2.226 28 Q HA -0.114 4.337 4.340 0.184 0.000 0.204 28 Q C 2.157 178.204 176.000 0.079 0.000 0.975 28 Q CA 2.166 58.007 55.803 0.063 0.000 0.866 28 Q CB -0.770 27.998 28.738 0.049 0.000 0.915 28 Q HN 0.882 nan 8.270 nan 0.000 0.440 29 S N -1.887 113.867 115.700 0.089 0.000 2.561 29 S HA 0.195 4.775 4.470 0.184 0.000 0.225 29 S C 1.366 176.050 174.600 0.140 0.000 0.977 29 S CA 0.403 58.666 58.200 0.105 0.000 0.926 29 S CB -0.078 63.188 63.200 0.109 0.000 0.769 29 S HN 0.757 nan 8.310 nan 0.000 0.533 30 G N -0.005 108.888 108.800 0.156 0.000 2.134 30 G HA2 -0.184 3.886 3.960 0.184 0.000 0.209 30 G HA3 -0.184 3.886 3.960 0.184 0.000 0.209 30 G C -0.141 174.945 174.900 0.310 0.000 0.993 30 G CA -0.122 45.106 45.100 0.214 0.000 0.669 30 G HN 0.628 nan 8.290 nan 0.000 0.519 31 V N 1.035 121.093 119.914 0.240 0.000 2.472 31 V HA 0.665 4.895 4.120 0.184 0.000 0.290 31 V C 0.464 176.589 176.094 0.053 0.000 1.037 31 V CA -0.852 61.569 62.300 0.202 0.000 0.908 31 V CB 1.729 33.629 31.823 0.128 0.000 0.985 31 V HN 0.464 nan 8.190 nan 0.000 0.454 32 L N 5.403 126.570 121.223 -0.094 0.000 2.268 32 L HA 0.395 4.845 4.340 0.184 0.000 0.289 32 L C 0.162 176.880 176.870 -0.253 0.000 1.064 32 L CA 0.449 55.059 54.840 -0.382 0.000 0.824 32 L CB 0.698 42.165 42.059 -0.987 0.000 1.202 32 L HN 0.694 nan 8.230 nan 0.000 0.433 33 Q N 5.271 124.972 119.800 -0.166 0.000 2.456 33 Q HA 0.221 4.672 4.340 0.184 0.000 0.234 33 Q C 0.919 176.854 176.000 -0.107 0.000 1.061 33 Q CA -0.195 55.546 55.803 -0.103 0.000 0.896 33 Q CB 1.193 29.900 28.738 -0.052 0.000 1.233 33 Q HN 0.815 nan 8.270 nan 0.000 0.506 34 L N 0.903 122.063 121.223 -0.105 0.000 2.046 34 L HA -0.113 4.337 4.340 0.184 0.000 0.208 34 L C 1.212 178.045 176.870 -0.062 0.000 1.077 34 L CA 1.129 55.902 54.840 -0.112 0.000 0.747 34 L CB -0.287 41.698 42.059 -0.123 0.000 0.896 34 L HN 0.564 nan 8.230 nan 0.000 0.432 35 T N -2.898 111.667 114.554 0.019 0.000 2.885 35 T HA 0.277 4.737 4.350 0.184 0.000 0.285 35 T C -0.312 174.406 174.700 0.031 0.000 1.019 35 T CA -0.961 61.164 62.100 0.042 0.000 1.010 35 T CB 2.211 71.179 68.868 0.167 0.000 1.022 35 T HN -0.031 nan 8.240 nan 0.000 0.466 36 K N 1.996 122.400 120.400 0.007 0.000 2.511 36 K HA 0.083 4.514 4.320 0.184 0.000 0.280 36 K C -0.553 176.059 176.600 0.021 0.000 1.008 36 K CA -0.183 56.104 56.287 -0.001 0.000 1.050 36 K CB 0.108 32.594 32.500 -0.023 0.000 0.889 36 K HN 0.475 nan 8.250 nan 0.000 0.484 37 I N 4.482 125.062 120.570 0.015 0.000 2.339 37 I HA 0.145 4.425 4.170 0.184 0.000 0.290 37 I C 0.330 176.461 176.117 0.024 0.000 0.994 37 I CA -0.645 60.670 61.300 0.025 0.000 1.191 37 I CB 0.924 38.937 38.000 0.021 0.000 1.343 37 I HN 0.738 nan 8.210 nan 0.000 0.458 38 N N 4.305 123.027 118.700 0.037 0.000 2.326 38 N HA 0.012 4.863 4.740 0.184 0.000 0.239 38 N C 1.128 176.657 175.510 0.032 0.000 1.301 38 N CA -0.275 52.797 53.050 0.037 0.000 0.909 38 N CB 0.596 39.118 38.487 0.059 0.000 1.156 38 N HN 0.558 nan 8.380 nan 0.000 0.462 39 Q N 0.411 120.229 119.800 0.029 0.000 2.437 39 Q HA -0.140 4.311 4.340 0.184 0.000 0.210 39 Q C 0.433 176.451 176.000 0.030 0.000 0.972 39 Q CA 0.945 56.763 55.803 0.026 0.000 0.903 39 Q CB -0.312 28.440 28.738 0.023 0.000 0.967 39 Q HN 0.571 nan 8.270 nan 0.000 0.486 40 N N 0.380 119.103 118.700 0.038 0.000 2.322 40 N HA 0.055 4.906 4.740 0.184 0.000 0.194 40 N C 0.941 176.471 175.510 0.034 0.000 1.126 40 N CA 0.765 53.839 53.050 0.039 0.000 0.845 40 N CB 0.557 39.075 38.487 0.052 0.000 0.976 40 N HN 0.413 nan 8.380 nan 0.000 0.475 41 G N 0.223 109.042 108.800 0.031 0.000 2.184 41 G HA2 -0.280 3.791 3.960 0.184 0.000 0.264 41 G HA3 -0.280 3.791 3.960 0.184 0.000 0.264 41 G C -0.111 174.800 174.900 0.019 0.000 0.975 41 G CA 0.508 45.623 45.100 0.025 0.000 0.642 41 G HN 0.386 nan 8.290 nan 0.000 0.536 42 M N 1.569 121.186 119.600 0.029 0.000 2.472 42 M HA 0.406 4.997 4.480 0.184 0.000 0.331 42 M C -2.216 174.114 176.300 0.050 0.000 1.170 42 M CA -2.172 53.141 55.300 0.022 0.000 1.009 42 M CB 1.893 34.510 32.600 0.029 0.000 1.672 42 M HN -0.077 nan 8.290 nan 0.000 0.453 43 P HA 0.141 nan 4.420 nan 0.000 0.267 43 P C -1.139 176.244 177.300 0.138 0.000 1.205 43 P CA -0.095 63.049 63.100 0.073 0.000 0.765 43 P CB 0.471 32.199 31.700 0.048 0.000 0.828 44 A N 5.547 128.440 122.820 0.122 0.000 2.327 44 A HA 0.508 4.938 4.320 0.184 0.000 0.283 44 A C 0.358 178.054 177.584 0.185 0.000 1.127 44 A CA -0.807 51.316 52.037 0.142 0.000 0.810 44 A CB 0.167 19.181 19.000 0.023 0.000 1.066 44 A HN 0.664 nan 8.150 nan 0.000 0.492 45 W N 0.720 122.062 121.300 0.070 0.000 2.089 45 W HA 0.474 5.244 4.660 0.182 0.000 0.362 45 W C -0.292 176.279 176.519 0.087 0.000 1.362 45 W CA -0.212 57.177 57.345 0.074 0.000 1.460 45 W CB -0.409 29.079 29.460 0.047 0.000 1.204 45 W HN 0.821 nan 8.180 nan 0.000 0.657 46 D N 0.193 120.668 120.400 0.125 0.000 2.772 46 D HA -0.218 4.532 4.640 0.184 0.000 0.233 46 D C -0.898 175.332 176.300 -0.117 0.000 1.143 46 D CA 1.421 55.399 54.000 -0.036 0.000 0.700 46 D CB -1.082 39.353 40.800 -0.609 0.000 1.076 46 D HN 0.517 nan 8.370 nan 0.000 0.430 47 S N -0.633 115.050 115.700 -0.028 0.000 2.500 47 S HA 0.793 5.374 4.470 0.184 0.000 0.301 47 S C -0.644 173.917 174.600 -0.065 0.000 1.092 47 S CA -0.147 58.015 58.200 -0.063 0.000 1.030 47 S CB 1.661 64.843 63.200 -0.030 0.000 1.031 47 S HN 0.159 nan 8.310 nan 0.000 0.483 48 T N 2.870 117.360 114.554 -0.107 0.000 2.921 48 T HA 0.740 5.200 4.350 0.184 0.000 0.297 48 T C -0.284 174.341 174.700 -0.125 0.000 1.013 48 T CA -0.701 61.320 62.100 -0.131 0.000 0.990 48 T CB 1.528 70.296 68.868 -0.165 0.000 1.023 48 T HN 0.856 nan 8.240 nan 0.000 0.447 49 G N 2.136 110.856 108.800 -0.133 0.000 2.696 49 G HA2 0.788 4.858 3.960 0.184 0.000 0.295 49 G HA3 0.788 4.858 3.960 0.184 0.000 0.295 49 G C -1.518 173.300 174.900 -0.137 0.000 1.398 49 G CA -0.971 44.054 45.100 -0.125 0.000 0.920 49 G HN 0.672 nan 8.290 nan 0.000 0.492 50 R N -0.565 119.864 120.500 -0.118 0.000 2.781 50 R HA 0.818 5.268 4.340 0.184 0.000 0.269 50 R C -1.446 174.793 176.300 -0.102 0.000 1.025 50 R CA -0.959 55.087 56.100 -0.091 0.000 0.914 50 R CB 2.101 32.395 30.300 -0.010 0.000 1.236 50 R HN 0.556 nan 8.270 nan 0.000 0.465 51 T N 0.828 115.317 114.554 -0.107 0.000 2.912 51 T HA 0.632 5.093 4.350 0.184 0.000 0.299 51 T C -1.538 173.137 174.700 -0.042 0.000 1.052 51 T CA -0.622 61.411 62.100 -0.111 0.000 0.996 51 T CB 1.048 69.795 68.868 -0.202 0.000 1.070 51 T HN 0.365 nan 8.240 nan 0.000 0.465 52 L N 3.768 124.995 121.223 0.007 0.000 2.381 52 L HA 0.531 4.981 4.340 0.184 0.000 0.268 52 L C -0.948 175.973 176.870 0.085 0.000 0.997 52 L CA -1.311 53.549 54.840 0.034 0.000 0.818 52 L CB 1.901 43.950 42.059 -0.016 0.000 1.310 52 L HN 0.665 nan 8.230 nan 0.000 0.416 53 Y N 1.107 121.392 120.300 -0.024 0.000 2.425 53 Y HA -0.003 4.655 4.550 0.180 0.000 0.331 53 Y C 1.579 177.414 175.900 -0.109 0.000 1.157 53 Y CA -0.006 57.983 58.100 -0.184 0.000 1.372 53 Y CB 1.333 39.574 38.460 -0.366 0.000 1.253 53 Y HN 0.756 nan 8.280 nan 0.000 0.536 54 T N 1.099 115.270 114.554 -0.639 0.000 3.072 54 T HA 0.065 4.525 4.350 0.184 0.000 0.266 54 T C 0.195 174.663 174.700 -0.388 0.000 1.127 54 T CA 0.537 62.377 62.100 -0.433 0.000 1.107 54 T CB -0.257 68.397 68.868 -0.357 0.000 0.910 54 T HN 0.480 nan 8.240 nan 0.000 0.513 55 K N 2.481 122.541 120.400 -0.566 0.000 2.185 55 K HA 0.448 4.878 4.320 0.184 0.000 0.269 55 K C -2.995 173.694 176.600 0.149 0.000 0.987 55 K CA -2.364 53.834 56.287 -0.148 0.000 0.865 55 K CB 1.527 34.012 32.500 -0.024 0.000 1.090 55 K HN 0.089 nan 8.250 nan 0.000 0.450 56 P HA 0.173 nan 4.420 nan 0.000 0.279 56 P C -0.734 176.838 177.300 0.453 0.000 1.239 56 P CA -0.491 62.764 63.100 0.258 0.000 0.789 56 P CB 0.934 32.733 31.700 0.165 0.000 0.933 57 V N 2.881 123.009 119.914 0.356 0.000 2.555 57 V HA 0.210 4.440 4.120 0.184 0.000 0.302 57 V C 0.163 176.242 176.094 -0.024 0.000 1.038 57 V CA -0.613 61.818 62.300 0.218 0.000 0.887 57 V CB 1.289 33.174 31.823 0.103 0.000 0.991 57 V HN 0.599 nan 8.190 nan 0.000 0.434 58 H N 4.933 123.660 119.070 -0.572 0.000 3.008 58 H HA 0.271 4.935 4.556 0.180 0.000 0.268 58 H C 0.612 175.672 175.328 -0.446 0.000 1.323 58 H CA -0.686 54.660 56.048 -1.169 0.000 1.401 58 H CB 0.644 29.521 29.762 -1.474 0.000 1.556 58 H HN 0.532 nan 8.280 nan 0.000 0.502 59 I N 5.141 125.646 120.570 -0.108 0.000 2.500 59 I HA -0.091 4.189 4.170 0.184 0.000 0.252 59 I C 0.518 176.757 176.117 0.204 0.000 1.142 59 I CA 0.977 62.337 61.300 0.099 0.000 1.451 59 I CB -0.392 37.726 38.000 0.197 0.000 1.093 59 I HN 0.624 nan 8.210 nan 0.000 0.430 60 W N 0.552 121.746 121.300 -0.177 0.000 3.059 60 W HA 0.424 5.188 4.660 0.173 0.000 0.329 60 W C -2.140 174.270 176.519 -0.183 0.000 1.246 60 W CA -1.385 55.857 57.345 -0.172 0.000 1.190 60 W CB 0.860 30.302 29.460 -0.031 0.000 1.423 60 W HN -0.120 nan 8.180 nan 0.000 0.571 61 D N 2.016 122.375 120.400 -0.067 0.000 2.492 61 D HA 0.310 5.061 4.640 0.184 0.000 0.248 61 D C 0.861 177.155 176.300 -0.009 0.000 1.101 61 D CA -0.479 53.431 54.000 -0.150 0.000 0.840 61 D CB 1.913 42.654 40.800 -0.098 0.000 1.209 61 D HN 0.406 nan 8.370 nan 0.000 0.524 62 M N 2.533 121.998 119.600 -0.226 0.000 2.229 62 M HA -0.112 4.478 4.480 0.184 0.000 0.264 62 M C 0.962 177.320 176.300 0.097 0.000 1.063 62 M CA 1.411 56.719 55.300 0.013 0.000 1.114 62 M CB 0.175 32.703 32.600 -0.121 0.000 1.387 62 M HN 0.443 nan 8.290 nan 0.000 0.420 63 T N -0.160 114.421 114.554 0.044 0.000 2.737 63 T HA -0.105 4.355 4.350 0.184 0.000 0.265 63 T C 1.653 176.394 174.700 0.068 0.000 1.038 63 T CA 2.090 64.223 62.100 0.055 0.000 1.144 63 T CB -0.481 68.413 68.868 0.043 0.000 0.866 63 T HN 0.621 nan 8.240 nan 0.000 0.434 64 T N -1.504 113.090 114.554 0.068 0.000 3.044 64 T HA 0.401 4.861 4.350 0.184 0.000 0.250 64 T C 1.847 176.599 174.700 0.087 0.000 1.081 64 T CA 0.762 62.901 62.100 0.064 0.000 1.040 64 T CB -0.052 68.842 68.868 0.043 0.000 0.962 64 T HN 0.516 nan 8.240 nan 0.000 0.506 65 G N 2.174 111.060 108.800 0.142 0.000 2.168 65 G HA2 -0.294 3.776 3.960 0.184 0.000 0.263 65 G HA3 -0.294 3.776 3.960 0.184 0.000 0.263 65 G C 0.303 175.294 174.900 0.153 0.000 0.977 65 G CA 0.573 45.782 45.100 0.181 0.000 0.659 65 G HN 1.168 nan 8.290 nan 0.000 0.533 66 T N -1.762 112.862 114.554 0.117 0.000 2.918 66 T HA 0.605 5.065 4.350 0.184 0.000 0.302 66 T C 0.040 174.812 174.700 0.119 0.000 1.045 66 T CA -0.128 62.017 62.100 0.074 0.000 1.114 66 T CB 2.664 71.540 68.868 0.014 0.000 0.965 66 T HN 0.866 nan 8.240 nan 0.000 0.540 67 V N 1.626 121.596 119.914 0.095 0.000 2.656 67 V HA 0.718 4.949 4.120 0.184 0.000 0.307 67 V C 0.446 176.608 176.094 0.113 0.000 1.051 67 V CA -1.265 61.122 62.300 0.145 0.000 0.893 67 V CB 1.612 33.517 31.823 0.136 0.000 0.999 67 V HN 1.338 nan 8.190 nan 0.000 0.426 68 A N 3.038 125.951 122.820 0.156 0.000 2.322 68 A HA 0.765 5.195 4.320 0.184 0.000 0.269 68 A C 0.272 178.003 177.584 0.245 0.000 1.094 68 A CA -0.199 51.925 52.037 0.145 0.000 0.807 68 A CB 0.610 19.686 19.000 0.127 0.000 1.047 68 A HN 0.765 nan 8.150 nan 0.000 0.487 69 S N 0.050 115.816 115.700 0.110 0.000 2.549 69 S HA 0.814 5.394 4.470 0.184 0.000 0.297 69 S C -0.738 173.901 174.600 0.065 0.000 1.115 69 S CA -0.269 57.938 58.200 0.011 0.000 1.059 69 S CB 0.757 63.885 63.200 -0.120 0.000 1.046 69 S HN 0.817 nan 8.310 nan 0.000 0.506 70 F N -0.328 119.623 119.950 0.002 0.000 2.711 70 F HA 0.840 5.471 4.527 0.173 0.000 0.313 70 F C -0.902 174.792 175.800 -0.177 0.000 1.141 70 F CA -1.020 56.864 58.000 -0.193 0.000 0.941 70 F CB 1.349 40.250 39.000 -0.164 0.000 1.349 70 F HN 0.551 nan 8.300 nan 0.000 0.464 71 E N 0.410 120.545 120.200 -0.109 0.000 2.352 71 E HA 0.516 4.976 4.350 0.184 0.000 0.280 71 E C -2.026 174.468 176.600 -0.176 0.000 0.930 71 E CA -0.611 55.737 56.400 -0.087 0.000 0.765 71 E CB 2.543 32.182 29.700 -0.102 0.000 1.219 71 E HN 0.950 nan 8.360 nan 0.000 0.434 72 T N 2.692 117.241 114.554 -0.008 0.000 2.909 72 T HA 0.638 5.098 4.350 0.184 0.000 0.299 72 T C -1.397 173.385 174.700 0.136 0.000 1.073 72 T CA -0.552 61.596 62.100 0.081 0.000 0.999 72 T CB 1.009 69.975 68.868 0.163 0.000 1.098 72 T HN 0.460 nan 8.240 nan 0.000 0.477 73 R N 2.292 122.951 120.500 0.264 0.000 2.725 73 R HA 0.759 5.209 4.340 0.184 0.000 0.277 73 R C -1.490 175.120 176.300 0.517 0.000 0.987 73 R CA -0.799 55.425 56.100 0.208 0.000 0.901 73 R CB 1.922 32.271 30.300 0.082 0.000 1.207 73 R HN 0.658 nan 8.270 nan 0.000 0.463 74 F N -2.153 117.945 119.950 0.247 0.000 2.719 74 F HA 0.587 5.221 4.527 0.179 0.000 0.309 74 F C -1.238 174.683 175.800 0.202 0.000 1.138 74 F CA -0.960 57.221 58.000 0.301 0.000 0.943 74 F CB 1.695 40.879 39.000 0.307 0.000 1.304 74 F HN 0.203 nan 8.300 nan 0.000 0.445 75 S N 1.883 117.849 115.700 0.443 0.000 2.473 75 S HA 0.833 5.413 4.470 0.184 0.000 0.307 75 S C -1.220 173.686 174.600 0.510 0.000 1.094 75 S CA -0.594 57.780 58.200 0.291 0.000 1.070 75 S CB 1.253 64.608 63.200 0.259 0.000 1.019 75 S HN 0.744 nan 8.310 nan 0.000 0.480 76 F N 0.079 120.197 119.950 0.280 0.000 2.664 76 F HA 0.898 5.540 4.527 0.191 0.000 0.317 76 F C -0.672 175.298 175.800 0.283 0.000 1.108 76 F CA -1.069 57.071 58.000 0.234 0.000 0.957 76 F CB 1.162 40.258 39.000 0.160 0.000 1.365 76 F HN 0.472 nan 8.300 nan 0.000 0.475 77 S N 1.502 117.526 115.700 0.540 0.000 2.548 77 S HA 0.799 5.379 4.470 0.184 0.000 0.276 77 S C -1.466 173.391 174.600 0.428 0.000 1.129 77 S CA -0.636 57.822 58.200 0.430 0.000 0.931 77 S CB 1.367 64.841 63.200 0.457 0.000 1.068 77 S HN 0.812 nan 8.310 nan 0.000 0.480 78 I N 1.963 122.772 120.570 0.398 0.000 2.418 78 I HA 0.457 4.737 4.170 0.184 0.000 0.287 78 I C -0.326 175.878 176.117 0.146 0.000 1.008 78 I CA -0.335 61.101 61.300 0.226 0.000 1.104 78 I CB 1.935 40.111 38.000 0.293 0.000 1.264 78 I HN 0.794 nan 8.210 nan 0.000 0.438 79 E N 6.297 126.526 120.200 0.048 0.000 2.165 79 E HA 0.338 4.798 4.350 0.184 0.000 0.266 79 E C -1.196 175.395 176.600 -0.015 0.000 0.889 79 E CA -0.611 55.806 56.400 0.028 0.000 0.756 79 E CB 1.274 30.988 29.700 0.024 0.000 1.131 79 E HN 0.499 nan 8.360 nan 0.000 0.411 80 Q N 5.562 125.358 119.800 -0.006 0.000 2.431 80 Q HA 0.207 4.657 4.340 0.184 0.000 0.249 80 Q C -1.684 174.283 176.000 -0.055 0.000 1.025 80 Q CA -1.746 54.050 55.803 -0.012 0.000 0.835 80 Q CB 1.521 30.274 28.738 0.024 0.000 1.207 80 Q HN 0.505 nan 8.270 nan 0.000 0.490 81 P HA -0.140 nan 4.420 nan 0.000 0.225 81 P C -0.518 176.566 177.300 -0.359 0.000 1.156 81 P CA 1.137 64.046 63.100 -0.317 0.000 0.787 81 P CB 0.396 31.784 31.700 -0.520 0.000 0.802 82 Y N -1.474 118.834 120.300 0.013 0.000 2.549 82 Y HA 0.312 4.972 4.550 0.183 0.000 0.339 82 Y C 2.025 177.928 175.900 0.003 0.000 1.053 82 Y CA -0.646 57.457 58.100 0.005 0.000 1.105 82 Y CB 0.783 39.242 38.460 -0.001 0.000 1.258 82 Y HN -0.398 nan 8.280 nan 0.000 0.478 83 T N 1.028 115.696 114.554 0.190 0.000 2.942 83 T HA 0.033 4.493 4.350 0.184 0.000 0.265 83 T C 0.191 174.934 174.700 0.072 0.000 1.062 83 T CA 0.837 62.993 62.100 0.093 0.000 1.139 83 T CB -0.102 68.803 68.868 0.061 0.000 0.883 83 T HN 0.598 nan 8.240 nan 0.000 0.468 84 R N 1.089 121.629 120.500 0.066 0.000 2.668 84 R HA 0.513 4.963 4.340 0.184 0.000 0.272 84 R C -3.308 172.961 176.300 -0.052 0.000 1.019 84 R CA -1.904 54.202 56.100 0.010 0.000 0.894 84 R CB 0.743 31.029 30.300 -0.023 0.000 1.228 84 R HN -0.098 nan 8.270 nan 0.000 0.460 85 P HA 0.101 nan 4.420 nan 0.000 0.274 85 P C -0.152 177.175 177.300 0.046 0.000 1.260 85 P CA -0.551 62.533 63.100 -0.027 0.000 0.793 85 P CB 0.715 32.369 31.700 -0.078 0.000 1.048 86 L N 1.412 122.685 121.223 0.083 0.000 2.525 86 L HA 0.115 4.566 4.340 0.184 0.000 0.278 86 L C -1.458 175.522 176.870 0.184 0.000 1.218 86 L CA -1.485 53.439 54.840 0.140 0.000 0.878 86 L CB -0.437 41.737 42.059 0.192 0.000 1.127 86 L HN 0.342 nan 8.230 nan 0.000 0.492 87 P HA 0.321 nan 4.420 nan 0.000 0.272 87 P C -1.004 176.436 177.300 0.234 0.000 1.230 87 P CA -0.275 62.924 63.100 0.166 0.000 0.788 87 P CB 1.465 33.238 31.700 0.122 0.000 0.949 88 A N 0.785 123.718 122.820 0.188 0.000 2.586 88 A HA 0.400 4.831 4.320 0.184 0.000 0.291 88 A C -0.200 177.526 177.584 0.237 0.000 1.062 88 A CA -0.440 51.709 52.037 0.187 0.000 0.666 88 A CB 0.644 19.609 19.000 -0.057 0.000 1.281 88 A HN 0.468 nan 8.150 nan 0.000 0.421 89 D N -0.532 120.009 120.400 0.234 0.000 2.473 89 D HA 0.417 5.168 4.640 0.184 0.000 0.230 89 D C 0.767 177.178 176.300 0.186 0.000 1.097 89 D CA 1.585 55.688 54.000 0.172 0.000 0.861 89 D CB 1.452 42.313 40.800 0.101 0.000 1.114 89 D HN 1.423 nan 8.370 nan 0.000 0.500 90 G N 0.737 109.655 108.800 0.197 0.000 2.347 90 G HA2 0.246 4.316 3.960 0.184 0.000 0.341 90 G HA3 0.246 4.316 3.960 0.184 0.000 0.341 90 G C -1.820 173.009 174.900 -0.119 0.000 1.287 90 G CA -0.494 44.709 45.100 0.172 0.000 0.984 90 G HN 0.146 nan 8.290 nan 0.000 0.526 91 L N -2.606 118.627 121.223 0.016 0.000 2.341 91 L HA 1.031 5.481 4.340 0.184 0.000 0.254 91 L C -0.340 176.584 176.870 0.090 0.000 1.040 91 L CA -1.452 53.343 54.840 -0.074 0.000 0.837 91 L CB 1.738 43.719 42.059 -0.129 0.000 1.425 91 L HN 1.788 nan 8.230 nan 0.000 0.414 92 V N 0.507 120.462 119.914 0.070 0.000 3.077 92 V HA 0.592 4.823 4.120 0.184 0.000 0.299 92 V C -1.848 174.378 176.094 0.221 0.000 1.276 92 V CA -0.483 61.948 62.300 0.217 0.000 0.993 92 V CB 2.143 34.052 31.823 0.143 0.000 1.076 92 V HN 0.908 nan 8.190 nan 0.000 0.434 93 F N 8.197 128.275 119.950 0.213 0.000 2.410 93 F HA 0.871 5.528 4.527 0.217 0.000 0.349 93 F C -0.872 175.090 175.800 0.270 0.000 1.117 93 F CA -0.903 57.175 58.000 0.130 0.000 1.104 93 F CB 1.167 40.337 39.000 0.283 0.000 1.122 93 F HN 0.545 nan 8.300 nan 0.000 0.483 94 F N 4.525 123.982 119.950 -0.821 0.000 2.613 94 F HA 0.835 5.431 4.527 0.116 0.000 0.314 94 F C -1.736 173.636 175.800 -0.713 0.000 1.075 94 F CA -1.862 55.764 58.000 -0.622 0.000 0.945 94 F CB 1.645 40.421 39.000 -0.373 0.000 1.310 94 F HN 0.344 nan 8.300 nan 0.000 0.467 95 M N 2.142 121.535 119.600 -0.345 0.000 2.327 95 M HA 0.768 5.359 4.480 0.184 0.000 0.298 95 M C -0.257 176.013 176.300 -0.051 0.000 1.065 95 M CA -0.397 54.728 55.300 -0.292 0.000 0.916 95 M CB 2.256 34.722 32.600 -0.224 0.000 1.630 95 M HN 1.145 nan 8.290 nan 0.000 0.442 96 G N 2.043 110.831 108.800 -0.020 0.000 2.494 96 G HA2 0.551 4.621 3.960 0.184 0.000 0.308 96 G HA3 0.551 4.621 3.960 0.184 0.000 0.308 96 G C -3.455 171.483 174.900 0.064 0.000 1.263 96 G CA -0.896 44.239 45.100 0.058 0.000 0.840 96 G HN 0.320 nan 8.290 nan 0.000 0.479 97 P HA 0.162 nan 4.420 nan 0.000 0.263 97 P C 0.697 178.027 177.300 0.051 0.000 1.175 97 P CA 0.411 63.552 63.100 0.067 0.000 0.761 97 P CB 0.297 32.031 31.700 0.055 0.000 0.794 98 T N 0.450 115.032 114.554 0.046 0.000 2.860 98 T HA 0.144 4.604 4.350 0.184 0.000 0.299 98 T C 0.330 175.031 174.700 0.001 0.000 1.045 98 T CA -0.697 61.417 62.100 0.023 0.000 1.071 98 T CB 0.063 68.940 68.868 0.016 0.000 0.985 98 T HN 0.351 nan 8.240 nan 0.000 0.537 99 K N -0.374 120.019 120.400 -0.012 0.000 3.077 99 K HA -0.149 4.281 4.320 0.184 0.000 0.264 99 K C 0.496 177.087 176.600 -0.014 0.000 1.008 99 K CA 1.032 57.305 56.287 -0.023 0.000 0.740 99 K CB -2.723 29.754 32.500 -0.038 0.000 1.273 99 K HN 1.095 nan 8.250 nan 0.000 0.477 100 S N -0.494 115.210 115.700 0.006 0.000 2.632 100 S HA 0.627 5.208 4.470 0.184 0.000 0.267 100 S C 0.296 174.890 174.600 -0.009 0.000 1.276 100 S CA -0.737 57.465 58.200 0.003 0.000 0.998 100 S CB 2.132 65.349 63.200 0.027 0.000 0.953 100 S HN 0.103 nan 8.310 nan 0.000 0.547 101 K N 0.456 120.835 120.400 -0.035 0.000 2.295 101 K HA 0.565 4.995 4.320 0.184 0.000 0.239 101 K C -3.011 173.538 176.600 -0.086 0.000 0.991 101 K CA -2.497 53.759 56.287 -0.052 0.000 0.845 101 K CB 0.367 32.833 32.500 -0.056 0.000 1.197 101 K HN 0.399 nan 8.250 nan 0.000 0.441 102 P HA -0.003 nan 4.420 nan 0.000 0.261 102 P C -0.653 176.554 177.300 -0.156 0.000 1.183 102 P CA 0.328 63.337 63.100 -0.152 0.000 0.761 102 P CB 0.382 32.003 31.700 -0.132 0.000 0.785 103 A N 4.034 126.736 122.820 -0.197 0.000 2.710 103 A HA 0.259 4.690 4.320 0.184 0.000 0.253 103 A C 0.280 177.785 177.584 -0.130 0.000 1.658 103 A CA -0.263 51.679 52.037 -0.157 0.000 0.851 103 A CB -0.059 18.826 19.000 -0.191 0.000 1.658 103 A HN 0.475 nan 8.150 nan 0.000 0.585 104 Q N -0.343 119.404 119.800 -0.087 0.000 2.395 104 Q HA 0.276 4.727 4.340 0.184 0.000 0.271 104 Q C 0.654 176.641 176.000 -0.021 0.000 1.026 104 Q CA 0.766 56.552 55.803 -0.028 0.000 0.900 104 Q CB 0.553 29.325 28.738 0.058 0.000 1.266 104 Q HN 0.804 nan 8.270 nan 0.000 0.430 105 G N 0.571 109.273 108.800 -0.164 0.000 2.714 105 G HA2 0.319 4.389 3.960 0.184 0.000 0.197 105 G HA3 0.319 4.389 3.960 0.184 0.000 0.197 105 G C -0.297 174.528 174.900 -0.125 0.000 1.449 105 G CA -0.120 44.835 45.100 -0.240 0.000 1.065 105 G HN 0.796 nan 8.290 nan 0.000 0.575 106 Y N -1.351 118.950 120.300 0.002 0.000 2.875 106 Y HA -0.366 4.294 4.550 0.184 0.000 0.467 106 Y C 2.444 178.319 175.900 -0.041 0.000 1.183 106 Y CA 0.380 58.455 58.100 -0.041 0.000 2.568 106 Y CB -1.299 37.126 38.460 -0.057 0.000 1.216 106 Y HN 0.681 nan 8.280 nan 0.000 0.629 107 G N -1.217 107.659 108.800 0.126 0.000 2.498 107 G HA2 -0.184 3.886 3.960 0.184 0.000 0.219 107 G HA3 -0.184 3.886 3.960 0.184 0.000 0.219 107 G C 0.605 175.595 174.900 0.151 0.000 1.119 107 G CA 1.322 46.523 45.100 0.168 0.000 0.766 107 G HN 0.500 nan 8.290 nan 0.000 0.552 108 Y N -0.251 120.199 120.300 0.250 0.000 2.529 108 Y HA 0.320 4.976 4.550 0.176 0.000 0.290 108 Y C 1.695 177.631 175.900 0.061 0.000 1.177 108 Y CA -0.921 57.249 58.100 0.116 0.000 1.305 108 Y CB -0.163 38.321 38.460 0.040 0.000 1.047 108 Y HN 0.028 nan 8.280 nan 0.000 0.522 109 L N -0.445 120.854 121.223 0.127 0.000 4.137 109 L HA -0.357 4.093 4.340 0.184 0.000 0.421 109 L C 1.435 178.222 176.870 -0.139 0.000 1.162 109 L CA 0.812 55.647 54.840 -0.009 0.000 0.978 109 L CB -2.091 39.980 42.059 0.020 0.000 1.957 109 L HN 0.496 nan 8.230 nan 0.000 0.978 110 G N -2.085 106.635 108.800 -0.134 0.000 2.162 110 G HA2 -0.289 3.781 3.960 0.184 0.000 0.260 110 G HA3 -0.289 3.781 3.960 0.184 0.000 0.260 110 G C 0.484 175.133 174.900 -0.419 0.000 0.976 110 G CA 0.397 45.351 45.100 -0.244 0.000 0.655 110 G HN 0.330 nan 8.290 nan 0.000 0.533 111 V N -1.426 118.209 119.914 -0.466 0.000 3.219 111 V HA 0.474 4.705 4.120 0.184 0.000 0.240 111 V C 0.981 176.552 176.094 -0.872 0.000 1.222 111 V CA 1.057 62.856 62.300 -0.835 0.000 1.181 111 V CB -0.040 31.141 31.823 -1.070 0.000 0.941 111 V HN 0.232 nan 8.190 nan 0.000 0.471 112 F N 0.177 119.944 119.950 -0.304 0.000 2.572 112 F HA 0.518 5.056 4.527 0.018 0.000 0.342 112 F C 1.123 176.742 175.800 -0.301 0.000 1.064 112 F CA -0.745 57.011 58.000 -0.407 0.000 1.008 112 F CB 0.874 39.515 39.000 -0.598 0.000 1.303 112 F HN -0.216 nan 8.300 nan 0.000 0.492 113 N N 0.128 118.803 118.700 -0.042 0.000 2.171 113 N HA 0.122 4.972 4.740 0.184 0.000 0.212 113 N C -1.011 174.117 175.510 -0.637 0.000 1.184 113 N CA 0.109 52.988 53.050 -0.284 0.000 0.888 113 N CB 0.154 38.603 38.487 -0.064 0.000 1.038 113 N HN 0.730 nan 8.380 nan 0.000 0.517 114 N N -1.341 116.898 118.700 -0.767 0.000 3.387 114 N HA 0.069 4.919 4.740 0.184 0.000 0.294 114 N C -0.524 174.689 175.510 -0.494 0.000 1.519 114 N CA -0.551 52.099 53.050 -0.666 0.000 0.875 114 N CB 0.149 38.507 38.487 -0.214 0.000 1.657 114 N HN -0.192 nan 8.380 nan 0.000 0.527 115 S N -2.120 113.430 115.700 -0.250 0.000 2.574 115 S HA 0.312 4.893 4.470 0.184 0.000 0.242 115 S C -0.168 174.314 174.600 -0.197 0.000 0.982 115 S CA -0.556 57.434 58.200 -0.351 0.000 0.977 115 S CB -0.370 62.625 63.200 -0.341 0.000 0.814 115 S HN 0.390 nan 8.310 nan 0.000 0.464 116 K N 1.772 122.113 120.400 -0.098 0.000 2.098 116 K HA 0.286 4.716 4.320 0.184 0.000 0.257 116 K C -0.233 176.372 176.600 0.009 0.000 0.999 116 K CA -0.276 55.996 56.287 -0.025 0.000 0.924 116 K CB 0.740 33.241 32.500 0.001 0.000 1.028 116 K HN 0.409 nan 8.250 nan 0.000 0.466 117 Q N 1.975 121.782 119.800 0.012 0.000 2.509 117 Q HA 0.074 4.524 4.340 0.184 0.000 0.236 117 Q C -1.267 174.784 176.000 0.084 0.000 1.073 117 Q CA -0.262 55.564 55.803 0.038 0.000 0.867 117 Q CB 0.597 29.335 28.738 -0.001 0.000 1.181 117 Q HN 0.321 nan 8.270 nan 0.000 0.526 118 D N 2.346 122.853 120.400 0.177 0.000 2.303 118 D HA 0.053 4.803 4.640 0.184 0.000 0.236 118 D C 0.686 177.044 176.300 0.097 0.000 1.068 118 D CA -0.436 53.595 54.000 0.051 0.000 0.830 118 D CB 1.095 41.788 40.800 -0.178 0.000 1.109 118 D HN 0.666 nan 8.370 nan 0.000 0.496 119 N N 1.889 120.621 118.700 0.053 0.000 2.348 119 N HA -0.242 4.608 4.740 0.184 0.000 0.185 119 N C 1.399 176.946 175.510 0.062 0.000 1.019 119 N CA 1.462 54.556 53.050 0.072 0.000 0.880 119 N CB -0.592 37.924 38.487 0.047 0.000 0.965 119 N HN 0.301 nan 8.380 nan 0.000 0.437 120 S N -0.910 114.778 115.700 -0.020 0.000 2.442 120 S HA -0.145 4.436 4.470 0.184 0.000 0.236 120 S C 1.663 176.246 174.600 -0.028 0.000 1.007 120 S CA 0.199 58.364 58.200 -0.059 0.000 0.965 120 S CB -0.745 62.369 63.200 -0.143 0.000 0.773 120 S HN 0.288 nan 8.310 nan 0.000 0.504 121 Y N 1.700 122.029 120.300 0.048 0.000 2.224 121 Y HA 0.010 4.691 4.550 0.218 0.000 0.289 121 Y C 1.624 177.552 175.900 0.047 0.000 1.146 121 Y CA 1.078 59.210 58.100 0.054 0.000 1.182 121 Y CB -0.864 37.688 38.460 0.154 0.000 0.983 121 Y HN 0.366 nan 8.280 nan 0.000 0.524 122 Q N 0.360 120.298 119.800 0.231 0.000 2.435 122 Q HA -0.206 4.245 4.340 0.184 0.000 0.312 122 Q C -0.667 175.426 176.000 0.154 0.000 1.333 122 Q CA 0.882 56.786 55.803 0.169 0.000 0.883 122 Q CB -2.010 26.812 28.738 0.141 0.000 1.170 122 Q HN 0.269 nan 8.270 nan 0.000 0.443 123 T N 0.568 115.225 114.554 0.172 0.000 2.861 123 T HA 0.656 5.116 4.350 0.184 0.000 0.287 123 T C -0.960 173.825 174.700 0.141 0.000 1.003 123 T CA -0.699 61.465 62.100 0.107 0.000 0.977 123 T CB 1.695 70.539 68.868 -0.041 0.000 0.996 123 T HN 0.248 nan 8.240 nan 0.000 0.448 124 L N 2.871 124.162 121.223 0.113 0.000 2.365 124 L HA 0.941 5.391 4.340 0.184 0.000 0.273 124 L C -0.945 176.023 176.870 0.163 0.000 1.000 124 L CA -0.373 54.554 54.840 0.146 0.000 0.819 124 L CB 1.129 43.265 42.059 0.127 0.000 1.284 124 L HN 0.855 nan 8.230 nan 0.000 0.418 125 A N 3.811 126.765 122.820 0.224 0.000 2.606 125 A HA 0.816 5.247 4.320 0.184 0.000 0.293 125 A C -1.850 175.908 177.584 0.290 0.000 1.082 125 A CA -0.567 51.621 52.037 0.253 0.000 0.685 125 A CB 1.927 21.062 19.000 0.224 0.000 1.284 125 A HN 0.498 nan 8.150 nan 0.000 0.408 126 V N 2.419 122.552 119.914 0.365 0.000 2.376 126 V HA 0.400 4.630 4.120 0.184 0.000 0.287 126 V C -0.110 176.074 176.094 0.149 0.000 1.015 126 V CA -0.365 62.089 62.300 0.257 0.000 0.834 126 V CB 1.104 33.150 31.823 0.371 0.000 1.001 126 V HN 1.014 nan 8.190 nan 0.000 0.428 127 E N 4.044 124.225 120.200 -0.031 0.000 2.250 127 E HA 0.667 5.127 4.350 0.184 0.000 0.269 127 E C -1.523 174.806 176.600 -0.452 0.000 1.018 127 E CA -0.713 55.654 56.400 -0.054 0.000 0.873 127 E CB 1.703 31.449 29.700 0.076 0.000 1.134 127 E HN 0.406 nan 8.360 nan 0.000 0.403 128 F N 1.262 121.290 119.950 0.129 0.000 2.564 128 F HA 0.211 4.851 4.527 0.187 0.000 0.368 128 F C -0.463 175.401 175.800 0.107 0.000 1.127 128 F CA -0.943 57.164 58.000 0.179 0.000 1.170 128 F CB 1.255 40.300 39.000 0.075 0.000 1.397 128 F HN 0.429 nan 8.300 nan 0.000 0.493 129 D N 1.363 121.767 120.400 0.006 0.000 2.295 129 D HA 0.168 4.918 4.640 0.184 0.000 0.248 129 D C 1.052 177.237 176.300 -0.191 0.000 1.154 129 D CA 0.108 54.010 54.000 -0.163 0.000 0.857 129 D CB 1.508 42.020 40.800 -0.481 0.000 1.117 129 D HN 0.539 nan 8.370 nan 0.000 0.468 130 T N 0.777 115.340 114.554 0.015 0.000 3.040 130 T HA 0.190 4.651 4.350 0.184 0.000 0.250 130 T C 0.414 175.169 174.700 0.092 0.000 1.058 130 T CA -0.382 61.741 62.100 0.039 0.000 0.988 130 T CB -0.081 68.871 68.868 0.139 0.000 0.993 130 T HN 0.241 nan 8.240 nan 0.000 0.519 131 F N 1.876 121.804 119.950 -0.037 0.000 2.529 131 F HA 0.639 5.273 4.527 0.180 0.000 0.320 131 F C -0.277 175.484 175.800 -0.065 0.000 1.118 131 F CA -1.185 56.789 58.000 -0.043 0.000 0.915 131 F CB 2.240 41.219 39.000 -0.034 0.000 1.161 131 F HN -0.056 nan 8.300 nan 0.000 0.445 132 S N 5.213 120.463 115.700 -0.750 0.000 2.416 132 S HA 0.321 4.901 4.470 0.184 0.000 0.302 132 S C -0.295 173.942 174.600 -0.606 0.000 1.120 132 S CA -0.411 57.488 58.200 -0.502 0.000 1.067 132 S CB -0.682 62.277 63.200 -0.402 0.000 1.057 132 S HN 0.778 nan 8.310 nan 0.000 0.518 133 N N 5.002 123.417 118.700 -0.476 0.000 2.413 133 N HA 0.340 5.191 4.740 0.184 0.000 0.266 133 N C -1.783 173.284 175.510 -0.738 0.000 1.238 133 N CA -1.568 51.052 53.050 -0.718 0.000 0.972 133 N CB 0.224 37.699 38.487 -1.687 0.000 1.210 133 N HN 0.247 nan 8.380 nan 0.000 0.547 134 P HA -0.115 nan 4.420 nan 0.000 0.219 134 P C 0.174 177.389 177.300 -0.141 0.000 1.146 134 P CA 1.208 64.153 63.100 -0.259 0.000 0.808 134 P CB 0.011 31.671 31.700 -0.067 0.000 0.779 135 W N -1.920 119.395 121.300 0.026 0.000 3.290 135 W HA 0.327 5.108 4.660 0.201 0.000 0.287 135 W C -0.312 176.204 176.519 -0.005 0.000 1.288 135 W CA -0.394 56.959 57.345 0.014 0.000 1.725 135 W CB -0.815 28.662 29.460 0.028 0.000 1.103 135 W HN -0.245 nan 8.180 nan 0.000 0.670 136 D N 2.341 122.600 120.400 -0.235 0.000 2.332 136 D HA 0.252 5.002 4.640 0.184 0.000 0.252 136 D C -1.954 174.254 176.300 -0.154 0.000 1.050 136 D CA -1.523 52.400 54.000 -0.130 0.000 0.970 136 D CB 1.175 41.882 40.800 -0.155 0.000 1.141 136 D HN -0.185 nan 8.370 nan 0.000 0.485 137 P HA 0.154 nan 4.420 nan 0.000 0.274 137 P C -2.017 175.175 177.300 -0.179 0.000 1.237 137 P CA -1.043 61.935 63.100 -0.203 0.000 0.793 137 P CB 0.680 32.208 31.700 -0.287 0.000 0.977 138 P HA -0.112 nan 4.420 nan 0.000 0.217 138 P C 0.277 177.519 177.300 -0.097 0.000 1.150 138 P CA 1.327 64.355 63.100 -0.121 0.000 0.832 138 P CB 0.275 31.918 31.700 -0.096 0.000 0.787 139 Q N 0.651 120.412 119.800 -0.064 0.000 2.304 139 Q HA 0.353 4.803 4.340 0.184 0.000 0.260 139 Q C -0.121 175.915 176.000 0.060 0.000 0.965 139 Q CA -0.265 55.523 55.803 -0.025 0.000 0.898 139 Q CB 1.215 29.945 28.738 -0.012 0.000 1.196 139 Q HN 0.036 nan 8.270 nan 0.000 0.402 140 V N -0.098 119.810 119.914 -0.010 0.000 2.925 140 V HA 0.684 4.915 4.120 0.184 0.000 0.311 140 V C -2.511 173.478 176.094 -0.175 0.000 1.104 140 V CA -2.330 59.942 62.300 -0.047 0.000 0.954 140 V CB 1.504 33.282 31.823 -0.075 0.000 1.022 140 V HN 0.678 nan 8.190 nan 0.000 0.427 141 P HA 0.454 nan 4.420 nan 0.000 0.276 141 P C -1.223 175.843 177.300 -0.389 0.000 1.261 141 P CA 0.142 62.956 63.100 -0.477 0.000 0.800 141 P CB 0.638 31.873 31.700 -0.775 0.000 1.066 142 H N -1.374 117.671 119.070 -0.042 0.000 2.996 142 H HA 0.516 5.178 4.556 0.178 0.000 0.368 142 H C -0.877 174.643 175.328 0.320 0.000 1.185 142 H CA -1.012 55.145 56.048 0.182 0.000 1.160 142 H CB 0.775 30.580 29.762 0.072 0.000 1.820 142 H HN 0.190 nan 8.280 nan 0.000 0.547 143 I N 1.292 122.095 120.570 0.387 0.000 2.499 143 I HA 0.498 4.779 4.170 0.184 0.000 0.296 143 I C 0.632 176.810 176.117 0.103 0.000 0.992 143 I CA -0.293 61.010 61.300 0.005 0.000 1.297 143 I CB 1.716 39.656 38.000 -0.102 0.000 1.410 143 I HN 0.783 nan 8.210 nan 0.000 0.507 144 G N 5.732 114.530 108.800 -0.004 0.000 2.719 144 G HA2 0.654 4.725 3.960 0.184 0.000 0.298 144 G HA3 0.654 4.725 3.960 0.184 0.000 0.298 144 G C -1.175 173.759 174.900 0.057 0.000 1.411 144 G CA -0.501 44.656 45.100 0.095 0.000 0.991 144 G HN 0.444 nan 8.290 nan 0.000 0.509 145 I N 2.000 122.617 120.570 0.079 0.000 2.312 145 I HA 0.249 4.530 4.170 0.184 0.000 0.290 145 I C -0.918 175.258 176.117 0.099 0.000 1.008 145 I CA -0.680 60.681 61.300 0.103 0.000 1.226 145 I CB 1.625 39.687 38.000 0.103 0.000 1.371 145 I HN 0.231 nan 8.210 nan 0.000 0.468 146 D N 6.745 127.221 120.400 0.127 0.000 2.344 146 D HA 0.339 5.090 4.640 0.184 0.000 0.239 146 D C -0.538 175.841 176.300 0.132 0.000 1.064 146 D CA -0.183 53.879 54.000 0.102 0.000 0.829 146 D CB 2.477 43.368 40.800 0.152 0.000 1.129 146 D HN 0.034 nan 8.370 nan 0.000 0.506 147 V N 3.894 123.851 119.914 0.072 0.000 2.304 147 V HA 0.188 4.419 4.120 0.184 0.000 0.278 147 V C 0.306 176.449 176.094 0.082 0.000 1.018 147 V CA -0.829 61.526 62.300 0.092 0.000 0.814 147 V CB 0.561 32.425 31.823 0.067 0.000 1.021 147 V HN 0.536 nan 8.190 nan 0.000 0.440 148 N N 2.006 120.811 118.700 0.175 0.000 2.714 148 N HA -0.187 4.663 4.740 0.184 0.000 0.250 148 N C -0.013 175.522 175.510 0.042 0.000 1.117 148 N CA 1.587 54.784 53.050 0.245 0.000 0.719 148 N CB -0.619 38.001 38.487 0.222 0.000 1.081 148 N HN 0.824 nan 8.380 nan 0.000 0.557 149 S N -1.167 114.296 115.700 -0.395 0.000 2.558 149 S HA 0.423 5.003 4.470 0.184 0.000 0.277 149 S C 0.328 174.133 174.600 -1.325 0.000 1.143 149 S CA -0.682 56.996 58.200 -0.870 0.000 0.865 149 S CB 0.838 63.826 63.200 -0.354 0.000 1.102 149 S HN 0.033 nan 8.310 nan 0.000 0.454 150 I N 2.902 122.590 120.570 -1.470 0.000 3.111 150 I HA 0.277 4.558 4.170 0.184 0.000 0.272 150 I C 1.206 177.082 176.117 -0.403 0.000 1.268 150 I CA 0.759 61.511 61.300 -0.914 0.000 1.467 150 I CB -0.212 37.372 38.000 -0.693 0.000 1.087 150 I HN 0.602 nan 8.210 nan 0.000 0.467 151 R N 1.102 121.377 120.500 -0.375 0.000 2.419 151 R HA 0.226 4.677 4.340 0.184 0.000 0.305 151 R C -0.118 176.153 176.300 -0.049 0.000 1.242 151 R CA -0.104 55.949 56.100 -0.079 0.000 1.105 151 R CB 0.015 30.279 30.300 -0.060 0.000 1.116 151 R HN 0.214 nan 8.270 nan 0.000 0.523 152 S N 3.741 119.453 115.700 0.021 0.000 2.563 152 S HA -0.027 4.553 4.470 0.184 0.000 0.284 152 S C 1.656 176.270 174.600 0.023 0.000 1.331 152 S CA -0.325 57.891 58.200 0.026 0.000 1.047 152 S CB 0.585 63.831 63.200 0.077 0.000 0.859 152 S HN 0.719 nan 8.310 nan 0.000 0.514 153 I N -1.533 119.052 120.570 0.026 0.000 3.428 153 I HA 0.364 4.644 4.170 0.184 0.000 0.286 153 I C 0.391 176.528 176.117 0.032 0.000 1.287 153 I CA 0.456 61.772 61.300 0.027 0.000 1.396 153 I CB 0.023 38.042 38.000 0.032 0.000 1.062 153 I HN 0.288 nan 8.210 nan 0.000 0.471 154 K N 1.517 121.941 120.400 0.039 0.000 2.570 154 K HA 0.434 4.864 4.320 0.184 0.000 0.256 154 K C -0.896 175.732 176.600 0.047 0.000 0.939 154 K CA -0.139 56.172 56.287 0.040 0.000 0.833 154 K CB 1.588 34.118 32.500 0.050 0.000 1.318 154 K HN 0.301 nan 8.250 nan 0.000 0.433 155 T N 0.362 114.935 114.554 0.033 0.000 2.906 155 T HA 0.701 5.161 4.350 0.184 0.000 0.295 155 T C -1.231 173.511 174.700 0.069 0.000 1.075 155 T CA -0.781 61.346 62.100 0.045 0.000 1.005 155 T CB 1.856 70.680 68.868 -0.074 0.000 1.136 155 T HN 0.360 nan 8.240 nan 0.000 0.498 156 Q N 1.200 121.080 119.800 0.132 0.000 2.269 156 Q HA 0.528 4.978 4.340 0.184 0.000 0.263 156 Q C -3.160 172.982 176.000 0.237 0.000 0.983 156 Q CA -1.762 54.139 55.803 0.163 0.000 0.777 156 Q CB 2.164 31.004 28.738 0.170 0.000 1.273 156 Q HN 0.434 nan 8.270 nan 0.000 0.440 157 P HA 0.353 nan 4.420 nan 0.000 0.272 157 P C -1.187 176.217 177.300 0.173 0.000 1.223 157 P CA -0.049 63.156 63.100 0.175 0.000 0.784 157 P CB 0.282 32.043 31.700 0.102 0.000 0.923 158 F N -1.279 118.577 119.950 -0.157 0.000 2.619 158 F HA 0.471 5.106 4.527 0.181 0.000 0.308 158 F C -1.098 174.578 175.800 -0.207 0.000 1.097 158 F CA -1.246 56.403 58.000 -0.586 0.000 0.953 158 F CB 1.113 39.388 39.000 -1.207 0.000 1.287 158 F HN 0.046 nan 8.300 nan 0.000 0.446 159 Q N 3.134 122.947 119.800 0.022 0.000 2.286 159 Q HA 0.341 4.792 4.340 0.184 0.000 0.257 159 Q C -0.849 175.259 176.000 0.181 0.000 0.941 159 Q CA -0.693 55.154 55.803 0.073 0.000 0.912 159 Q CB 2.262 31.117 28.738 0.195 0.000 1.192 159 Q HN 0.879 nan 8.270 nan 0.000 0.410 160 L N 2.690 123.930 121.223 0.028 0.000 2.380 160 L HA 0.135 4.586 4.340 0.184 0.000 0.273 160 L C -0.166 176.696 176.870 -0.013 0.000 1.138 160 L CA 0.280 55.220 54.840 0.166 0.000 0.832 160 L CB 0.678 42.786 42.059 0.082 0.000 1.124 160 L HN 0.400 nan 8.230 nan 0.000 0.454 161 D N 3.613 123.836 120.400 -0.295 0.000 2.473 161 D HA 0.107 4.858 4.640 0.184 0.000 0.226 161 D C -0.434 175.749 176.300 -0.196 0.000 1.089 161 D CA -0.408 53.319 54.000 -0.456 0.000 0.883 161 D CB 0.113 40.303 40.800 -1.017 0.000 1.029 161 D HN 0.421 nan 8.370 nan 0.000 0.517 162 N N 2.068 120.728 118.700 -0.067 0.000 2.256 162 N HA 0.020 4.870 4.740 0.184 0.000 0.277 162 N C 1.415 176.935 175.510 0.015 0.000 1.362 162 N CA 1.645 54.696 53.050 0.002 0.000 0.861 162 N CB 0.254 38.737 38.487 -0.007 0.000 1.136 162 N HN 0.712 nan 8.380 nan 0.000 0.492 163 G N 1.950 110.793 108.800 0.071 0.000 2.184 163 G HA2 -0.262 3.808 3.960 0.184 0.000 0.264 163 G HA3 -0.262 3.808 3.960 0.184 0.000 0.264 163 G C 0.096 175.056 174.900 0.100 0.000 0.975 163 G CA 0.173 45.324 45.100 0.085 0.000 0.642 163 G HN 0.606 nan 8.290 nan 0.000 0.536 164 Q N -0.114 119.738 119.800 0.087 0.000 2.260 164 Q HA 0.567 5.017 4.340 0.184 0.000 0.238 164 Q C 0.585 176.713 176.000 0.213 0.000 0.948 164 Q CA -0.539 55.321 55.803 0.094 0.000 0.895 164 Q CB 1.645 30.373 28.738 -0.016 0.000 1.218 164 Q HN 0.247 nan 8.270 nan 0.000 0.470 165 V N 1.211 121.201 119.914 0.127 0.000 2.488 165 V HA 0.419 4.650 4.120 0.184 0.000 0.277 165 V C 0.039 176.112 176.094 -0.035 0.000 1.046 165 V CA -0.414 61.915 62.300 0.048 0.000 0.986 165 V CB 0.845 32.624 31.823 -0.074 0.000 0.989 165 V HN 0.790 nan 8.190 nan 0.000 0.475 166 A N 5.182 127.738 122.820 -0.439 0.000 2.324 166 A HA 0.739 5.169 4.320 0.184 0.000 0.330 166 A C -0.272 176.934 177.584 -0.630 0.000 1.165 166 A CA -0.795 50.725 52.037 -0.861 0.000 0.813 166 A CB 0.661 18.677 19.000 -1.641 0.000 1.197 166 A HN 0.752 nan 8.150 nan 0.000 0.484 167 N N 0.897 119.326 118.700 -0.452 0.000 2.408 167 N HA 0.508 5.359 4.740 0.184 0.000 0.280 167 N C -1.052 174.236 175.510 -0.369 0.000 1.002 167 N CA -0.217 52.648 53.050 -0.309 0.000 0.907 167 N CB 1.877 40.261 38.487 -0.172 0.000 1.161 167 N HN 0.308 nan 8.380 nan 0.000 0.488 168 V N 1.835 121.472 119.914 -0.462 0.000 2.581 168 V HA 0.533 4.763 4.120 0.184 0.000 0.303 168 V C -0.121 175.768 176.094 -0.341 0.000 1.041 168 V CA -0.739 61.257 62.300 -0.506 0.000 0.907 168 V CB 2.203 33.390 31.823 -1.060 0.000 0.994 168 V HN 0.295 nan 8.190 nan 0.000 0.442 169 V N 5.788 125.602 119.914 -0.167 0.000 2.525 169 V HA 0.544 4.774 4.120 0.184 0.000 0.299 169 V C -0.615 175.471 176.094 -0.013 0.000 1.034 169 V CA -0.305 61.947 62.300 -0.080 0.000 0.863 169 V CB 1.834 33.623 31.823 -0.057 0.000 0.999 169 V HN 0.694 nan 8.190 nan 0.000 0.423 170 I N 4.756 125.335 120.570 0.015 0.000 2.436 170 I HA 0.575 4.855 4.170 0.184 0.000 0.289 170 I C -0.405 175.740 176.117 0.047 0.000 1.010 170 I CA -0.494 60.851 61.300 0.074 0.000 1.098 170 I CB 1.924 39.998 38.000 0.124 0.000 1.266 170 I HN 0.510 nan 8.210 nan 0.000 0.434 171 K N 5.650 126.057 120.400 0.012 0.000 2.468 171 K HA 0.430 4.860 4.320 0.184 0.000 0.252 171 K C -2.007 174.503 176.600 -0.150 0.000 0.932 171 K CA -0.688 55.546 56.287 -0.089 0.000 0.794 171 K CB 2.231 34.677 32.500 -0.091 0.000 1.241 171 K HN 0.468 nan 8.250 nan 0.000 0.428 172 Y N 3.080 123.026 120.300 -0.589 0.000 2.328 172 Y HA 0.344 5.025 4.550 0.219 0.000 0.336 172 Y C -1.272 174.357 175.900 -0.452 0.000 0.960 172 Y CA -0.872 56.844 58.100 -0.639 0.000 1.134 172 Y CB 1.365 39.055 38.460 -1.283 0.000 1.166 172 Y HN 0.560 nan 8.280 nan 0.000 0.464 173 D N 5.360 125.258 120.400 -0.836 0.000 2.373 173 D HA 0.326 5.076 4.640 0.184 0.000 0.227 173 D C 0.629 176.401 176.300 -0.880 0.000 1.091 173 D CA 0.083 53.703 54.000 -0.633 0.000 0.840 173 D CB 1.996 42.576 40.800 -0.366 0.000 1.060 173 D HN 0.809 nan 8.370 nan 0.000 0.502 174 A N 2.417 124.853 122.820 -0.640 0.000 1.972 174 A HA -0.192 4.238 4.320 0.184 0.000 0.219 174 A C 2.135 179.575 177.584 -0.241 0.000 1.169 174 A CA 1.875 53.673 52.037 -0.399 0.000 0.635 174 A CB -0.288 18.664 19.000 -0.081 0.000 0.810 174 A HN 0.545 nan 8.150 nan 0.000 0.446 175 S N 0.445 116.024 115.700 -0.203 0.000 2.368 175 S HA -0.165 4.415 4.470 0.184 0.000 0.225 175 S C 1.970 176.493 174.600 -0.127 0.000 1.030 175 S CA 1.851 59.973 58.200 -0.130 0.000 0.999 175 S CB -0.786 62.350 63.200 -0.107 0.000 0.844 175 S HN 0.935 nan 8.310 nan 0.000 0.459 176 S N 0.695 116.292 115.700 -0.172 0.000 2.517 176 S HA 0.304 4.884 4.470 0.184 0.000 0.214 176 S C 0.623 175.141 174.600 -0.136 0.000 0.991 176 S CA 0.053 58.172 58.200 -0.134 0.000 0.906 176 S CB -0.498 62.623 63.200 -0.131 0.000 0.789 176 S HN 0.562 nan 8.310 nan 0.000 0.513 177 K N 0.268 120.531 120.400 -0.228 0.000 3.281 177 K HA -0.124 4.306 4.320 0.184 0.000 0.295 177 K C -0.774 175.795 176.600 -0.052 0.000 1.233 177 K CA 0.717 56.923 56.287 -0.135 0.000 0.866 177 K CB -2.047 30.468 32.500 0.025 0.000 1.265 177 K HN 0.532 nan 8.250 nan 0.000 0.482 178 I N 1.664 122.117 120.570 -0.195 0.000 2.342 178 I HA 0.155 4.435 4.170 0.184 0.000 0.291 178 I C 0.021 176.140 176.117 0.004 0.000 1.010 178 I CA -0.888 60.374 61.300 -0.064 0.000 1.308 178 I CB 0.783 38.731 38.000 -0.087 0.000 1.400 178 I HN 0.000 nan 8.210 nan 0.000 0.488 179 L N 9.060 130.382 121.223 0.164 0.000 2.305 179 L HA 0.583 5.034 4.340 0.184 0.000 0.284 179 L C -0.840 176.100 176.870 0.116 0.000 1.013 179 L CA -0.439 54.535 54.840 0.223 0.000 0.819 179 L CB 1.261 43.482 42.059 0.270 0.000 1.227 179 L HN 0.471 nan 8.230 nan 0.000 0.417 180 L N 3.737 125.007 121.223 0.078 0.000 2.354 180 L HA 1.103 5.553 4.340 0.184 0.000 0.269 180 L C -0.750 176.167 176.870 0.079 0.000 1.005 180 L CA -0.673 54.205 54.840 0.062 0.000 0.819 180 L CB 1.850 43.922 42.059 0.022 0.000 1.311 180 L HN 0.656 nan 8.230 nan 0.000 0.423 181 A N 2.066 124.936 122.820 0.084 0.000 2.422 181 A HA 0.898 5.328 4.320 0.184 0.000 0.302 181 A C -1.289 176.347 177.584 0.086 0.000 1.041 181 A CA -0.612 51.487 52.037 0.103 0.000 0.708 181 A CB 1.905 20.986 19.000 0.136 0.000 1.257 181 A HN 0.695 nan 8.150 nan 0.000 0.414 182 V N 2.409 122.364 119.914 0.068 0.000 2.709 182 V HA 0.612 4.842 4.120 0.184 0.000 0.308 182 V C -0.689 175.417 176.094 0.021 0.000 1.062 182 V CA -0.471 61.856 62.300 0.046 0.000 0.901 182 V CB 1.745 33.571 31.823 0.006 0.000 1.003 182 V HN 0.880 nan 8.190 nan 0.000 0.425 183 L N 5.158 126.402 121.223 0.035 0.000 2.356 183 L HA 0.856 5.307 4.340 0.184 0.000 0.277 183 L C -1.340 175.500 176.870 -0.050 0.000 0.996 183 L CA -0.344 54.452 54.840 -0.074 0.000 0.822 183 L CB 1.854 43.829 42.059 -0.141 0.000 1.256 183 L HN 0.486 nan 8.230 nan 0.000 0.413 184 V N 4.432 124.247 119.914 -0.166 0.000 2.588 184 V HA 0.376 4.606 4.120 0.184 0.000 0.304 184 V C -1.280 174.727 176.094 -0.145 0.000 1.042 184 V CA -0.518 61.725 62.300 -0.096 0.000 0.877 184 V CB 1.821 33.598 31.823 -0.076 0.000 0.996 184 V HN 0.515 nan 8.190 nan 0.000 0.425 185 Y N 5.817 126.116 120.300 -0.002 0.000 2.491 185 Y HA 0.375 5.037 4.550 0.187 0.000 0.334 185 Y C -1.739 174.148 175.900 -0.021 0.000 0.969 185 Y CA -2.334 55.759 58.100 -0.011 0.000 1.241 185 Y CB 1.749 40.245 38.460 0.061 0.000 1.105 185 Y HN 0.495 nan 8.280 nan 0.000 0.503 186 P HA -0.214 nan 4.420 nan 0.000 0.218 186 P C 1.656 178.989 177.300 0.055 0.000 1.148 186 P CA 2.162 65.295 63.100 0.055 0.000 0.822 186 P CB 0.301 32.012 31.700 0.018 0.000 0.784 187 S N -0.773 114.971 115.700 0.072 0.000 2.387 187 S HA -0.178 4.402 4.470 0.184 0.000 0.230 187 S C 1.930 176.533 174.600 0.006 0.000 1.035 187 S CA 1.930 60.142 58.200 0.020 0.000 1.014 187 S CB -1.365 61.827 63.200 -0.013 0.000 0.836 187 S HN 0.317 nan 8.310 nan 0.000 0.466 188 S N -0.985 114.732 115.700 0.028 0.000 2.549 188 S HA 0.561 5.141 4.470 0.184 0.000 0.225 188 S C 1.558 176.178 174.600 0.032 0.000 1.039 188 S CA 0.515 58.726 58.200 0.017 0.000 0.942 188 S CB 0.149 63.350 63.200 0.003 0.000 0.881 188 S HN 1.509 nan 8.310 nan 0.000 0.503 189 G N 1.450 110.282 108.800 0.054 0.000 2.176 189 G HA2 -0.121 3.950 3.960 0.184 0.000 0.253 189 G HA3 -0.121 3.950 3.960 0.184 0.000 0.253 189 G C 0.355 175.261 174.900 0.011 0.000 0.979 189 G CA -0.040 45.075 45.100 0.026 0.000 0.641 189 G HN 1.377 nan 8.290 nan 0.000 0.530 190 A N -0.056 122.792 122.820 0.048 0.000 2.511 190 A HA 0.616 5.046 4.320 0.184 0.000 0.242 190 A C 0.359 177.862 177.584 -0.135 0.000 1.069 190 A CA 0.624 52.632 52.037 -0.047 0.000 0.763 190 A CB 0.174 19.234 19.000 0.100 0.000 1.001 190 A HN 0.932 nan 8.150 nan 0.000 0.498 191 I N 1.720 122.077 120.570 -0.355 0.000 2.498 191 I HA 0.417 4.697 4.170 0.184 0.000 0.290 191 I C -1.353 174.481 176.117 -0.473 0.000 1.032 191 I CA -0.342 60.794 61.300 -0.274 0.000 1.073 191 I CB 1.814 39.730 38.000 -0.140 0.000 1.251 191 I HN 0.651 nan 8.210 nan 0.000 0.426 192 Y N 2.945 123.264 120.300 0.031 0.000 2.462 192 Y HA 0.656 5.316 4.550 0.185 0.000 0.346 192 Y C 0.324 176.241 175.900 0.029 0.000 0.976 192 Y CA -0.811 57.320 58.100 0.052 0.000 1.044 192 Y CB 2.444 40.947 38.460 0.072 0.000 1.230 192 Y HN 0.533 nan 8.280 nan 0.000 0.455 193 T N 1.017 115.683 114.554 0.186 0.000 2.903 193 T HA 0.843 5.303 4.350 0.184 0.000 0.299 193 T C -1.272 173.497 174.700 0.116 0.000 1.093 193 T CA -0.709 61.461 62.100 0.116 0.000 1.002 193 T CB 2.057 70.964 68.868 0.065 0.000 1.127 193 T HN 0.740 nan 8.240 nan 0.000 0.488 194 I N 0.673 121.297 120.570 0.090 0.000 2.787 194 I HA 0.708 4.989 4.170 0.184 0.000 0.294 194 I C -1.782 174.377 176.117 0.070 0.000 1.365 194 I CA -0.797 60.552 61.300 0.082 0.000 1.029 194 I CB 1.744 39.794 38.000 0.083 0.000 1.313 194 I HN 1.263 nan 8.210 nan 0.000 0.431 195 A N 4.821 127.679 122.820 0.063 0.000 2.594 195 A HA 0.875 5.305 4.320 0.184 0.000 0.295 195 A C -1.550 176.070 177.584 0.060 0.000 1.071 195 A CA -0.379 51.694 52.037 0.060 0.000 0.685 195 A CB 2.105 21.130 19.000 0.041 0.000 1.285 195 A HN 0.659 nan 8.150 nan 0.000 0.405 196 E N 0.321 120.563 120.200 0.069 0.000 2.416 196 E HA 0.520 4.980 4.350 0.184 0.000 0.280 196 E C -1.695 174.953 176.600 0.080 0.000 1.055 196 E CA -0.633 55.807 56.400 0.066 0.000 0.825 196 E CB 1.055 30.797 29.700 0.069 0.000 1.312 196 E HN 0.501 nan 8.360 nan 0.000 0.452 197 I N 2.439 123.049 120.570 0.068 0.000 2.416 197 I HA 0.336 4.616 4.170 0.184 0.000 0.288 197 I C -0.342 175.836 176.117 0.101 0.000 1.051 197 I CA -0.481 60.865 61.300 0.078 0.000 1.375 197 I CB 0.577 38.605 38.000 0.047 0.000 1.407 197 I HN 0.290 nan 8.210 nan 0.000 0.516 198 V N 5.677 125.689 119.914 0.163 0.000 2.612 198 V HA 0.215 4.445 4.120 0.184 0.000 0.301 198 V C -0.316 175.878 176.094 0.166 0.000 1.059 198 V CA -0.807 61.574 62.300 0.136 0.000 0.886 198 V CB 2.343 34.230 31.823 0.107 0.000 1.007 198 V HN 0.618 nan 8.190 nan 0.000 0.426 199 D N 3.775 124.218 120.400 0.071 0.000 2.456 199 D HA 0.172 4.922 4.640 0.184 0.000 0.219 199 D C 1.232 177.500 176.300 -0.054 0.000 1.126 199 D CA -0.174 53.850 54.000 0.039 0.000 0.890 199 D CB 1.806 42.596 40.800 -0.017 0.000 1.025 199 D HN 0.444 nan 8.370 nan 0.000 0.511 200 V N 2.589 122.460 119.914 -0.072 0.000 2.568 200 V HA -0.192 4.038 4.120 0.184 0.000 0.253 200 V C 2.137 178.033 176.094 -0.330 0.000 1.072 200 V CA 1.228 63.428 62.300 -0.167 0.000 1.084 200 V CB -0.607 31.115 31.823 -0.169 0.000 0.676 200 V HN 0.359 nan 8.190 nan 0.000 0.469 201 K N -0.042 120.036 120.400 -0.537 0.000 2.209 201 K HA -0.134 4.297 4.320 0.184 0.000 0.204 201 K C 2.233 178.414 176.600 -0.699 0.000 1.048 201 K CA 1.695 57.279 56.287 -1.172 0.000 0.940 201 K CB -0.072 31.834 32.500 -0.989 0.000 0.729 201 K HN 0.692 nan 8.250 nan 0.000 0.451 202 Q N -0.739 118.867 119.800 -0.324 0.000 2.408 202 Q HA 0.005 4.455 4.340 0.184 0.000 0.205 202 Q C 1.477 177.445 176.000 -0.053 0.000 0.919 202 Q CA 0.319 56.033 55.803 -0.149 0.000 0.932 202 Q CB 0.823 29.509 28.738 -0.086 0.000 1.058 202 Q HN 0.093 nan 8.270 nan 0.000 0.517 203 V N -0.063 119.821 119.914 -0.050 0.000 2.840 203 V HA 0.094 4.325 4.120 0.184 0.000 0.234 203 V C 0.872 177.026 176.094 0.099 0.000 1.159 203 V CA 0.390 62.712 62.300 0.036 0.000 1.194 203 V CB 0.262 32.105 31.823 0.034 0.000 0.971 203 V HN 0.131 nan 8.190 nan 0.000 0.494 204 L N 2.312 123.603 121.223 0.112 0.000 2.421 204 L HA 0.397 4.848 4.340 0.184 0.000 0.263 204 L C -2.204 174.930 176.870 0.440 0.000 1.122 204 L CA -1.669 53.304 54.840 0.222 0.000 0.804 204 L CB 0.685 42.861 42.059 0.196 0.000 1.150 204 L HN 0.135 nan 8.230 nan 0.000 0.457 205 P HA 0.137 nan 4.420 nan 0.000 0.277 205 P C -0.192 177.269 177.300 0.269 0.000 1.271 205 P CA -0.438 62.858 63.100 0.326 0.000 0.795 205 P CB 0.887 32.697 31.700 0.184 0.000 1.101 206 E N -0.505 119.606 120.200 -0.149 0.000 2.118 206 E HA -0.140 4.321 4.350 0.184 0.000 0.195 206 E C -0.137 176.357 176.600 -0.177 0.000 0.992 206 E CA 1.512 57.587 56.400 -0.541 0.000 0.804 206 E CB -0.079 29.271 29.700 -0.583 0.000 0.741 206 E HN 0.455 nan 8.360 nan 0.000 0.458 207 W N 0.338 121.619 121.300 -0.032 0.000 2.632 207 W HA 0.397 5.164 4.660 0.179 0.000 0.328 207 W C -0.503 176.026 176.519 0.018 0.000 1.044 207 W CA -0.783 56.561 57.345 -0.003 0.000 1.225 207 W CB 1.423 30.827 29.460 -0.093 0.000 1.396 207 W HN -0.257 nan 8.180 nan 0.000 0.499 208 V N -0.600 119.452 119.914 0.231 0.000 3.130 208 V HA 0.650 4.881 4.120 0.184 0.000 0.310 208 V C -1.176 174.961 176.094 0.072 0.000 1.158 208 V CA -0.988 61.383 62.300 0.119 0.000 1.029 208 V CB 2.148 33.999 31.823 0.048 0.000 1.057 208 V HN 0.332 nan 8.190 nan 0.000 0.436 209 D N 1.084 121.482 120.400 -0.003 0.000 2.198 209 D HA 0.696 5.446 4.640 0.184 0.000 0.247 209 D C -0.352 175.823 176.300 -0.207 0.000 1.010 209 D CA 0.021 53.987 54.000 -0.057 0.000 0.880 209 D CB 1.986 42.756 40.800 -0.049 0.000 1.209 209 D HN 1.003 nan 8.370 nan 0.000 0.451 210 V N -0.838 118.940 119.914 -0.228 0.000 2.628 210 V HA 1.054 5.285 4.120 0.184 0.000 0.306 210 V C 0.271 176.208 176.094 -0.260 0.000 1.045 210 V CA -0.504 61.579 62.300 -0.362 0.000 0.905 210 V CB 1.437 33.069 31.823 -0.318 0.000 0.997 210 V HN 0.587 nan 8.190 nan 0.000 0.436 211 G N 2.414 110.788 108.800 -0.710 0.000 2.600 211 G HA2 0.653 4.724 3.960 0.184 0.000 0.293 211 G HA3 0.653 4.724 3.960 0.184 0.000 0.293 211 G C -1.941 172.505 174.900 -0.758 0.000 1.408 211 G CA -0.996 43.739 45.100 -0.610 0.000 0.782 211 G HN 0.872 nan 8.290 nan 0.000 0.482 212 L N 0.330 121.248 121.223 -0.509 0.000 2.381 212 L HA 0.808 5.258 4.340 0.184 0.000 0.268 212 L C -0.074 176.766 176.870 -0.050 0.000 0.997 212 L CA -0.892 53.724 54.840 -0.375 0.000 0.818 212 L CB 2.279 43.875 42.059 -0.772 0.000 1.310 212 L HN 0.577 nan 8.230 nan 0.000 0.416 213 S N 0.515 116.200 115.700 -0.023 0.000 2.546 213 S HA 0.913 5.494 4.470 0.184 0.000 0.274 213 S C -0.808 173.681 174.600 -0.186 0.000 1.121 213 S CA -0.350 57.787 58.200 -0.104 0.000 0.887 213 S CB 2.047 65.122 63.200 -0.210 0.000 1.094 213 S HN 0.825 nan 8.310 nan 0.000 0.474 214 G N 0.904 109.564 108.800 -0.235 0.000 2.659 214 G HA2 0.828 4.898 3.960 0.184 0.000 0.296 214 G HA3 0.828 4.898 3.960 0.184 0.000 0.296 214 G C -1.376 173.309 174.900 -0.358 0.000 1.369 214 G CA -0.200 44.669 45.100 -0.385 0.000 0.937 214 G HN 1.134 nan 8.290 nan 0.000 0.485 215 A N 0.393 122.935 122.820 -0.463 0.000 2.549 215 A HA 0.928 5.359 4.320 0.184 0.000 0.297 215 A C 0.027 177.574 177.584 -0.061 0.000 1.061 215 A CA -0.075 51.844 52.037 -0.197 0.000 0.690 215 A CB 1.510 20.450 19.000 -0.101 0.000 1.287 215 A HN 1.606 nan 8.150 nan 0.000 0.402 216 T N -0.553 114.067 114.554 0.110 0.000 2.937 216 T HA 0.772 5.233 4.350 0.184 0.000 0.283 216 T C 0.789 175.640 174.700 0.253 0.000 1.012 216 T CA -0.085 62.155 62.100 0.233 0.000 0.997 216 T CB 1.196 70.218 68.868 0.258 0.000 1.136 216 T HN 1.549 nan 8.240 nan 0.000 0.551 217 G N -0.855 108.067 108.800 0.203 0.000 2.684 217 G HA2 0.448 4.518 3.960 0.184 0.000 0.255 217 G HA3 0.448 4.518 3.960 0.184 0.000 0.255 217 G C 0.903 175.857 174.900 0.090 0.000 1.219 217 G CA -0.390 44.748 45.100 0.063 0.000 0.901 217 G HN 1.101 nan 8.290 nan 0.000 0.548 218 A N -0.586 121.983 122.820 -0.418 0.000 2.251 218 A HA 0.315 4.746 4.320 0.184 0.000 0.209 218 A C 1.030 178.575 177.584 -0.065 0.000 1.187 218 A CA 0.805 52.507 52.037 -0.560 0.000 0.823 218 A CB -0.323 17.982 19.000 -1.159 0.000 0.846 218 A HN 0.762 nan 8.150 nan 0.000 0.486 219 Q N -1.151 118.544 119.800 -0.176 0.000 2.451 219 Q HA 0.545 4.995 4.340 0.184 0.000 0.281 219 Q C -0.402 174.921 176.000 -1.129 0.000 1.099 219 Q CA -1.101 54.359 55.803 -0.572 0.000 0.806 219 Q CB 1.201 29.705 28.738 -0.391 0.000 1.419 219 Q HN 0.219 nan 8.270 nan 0.000 0.427 220 R N 1.022 120.477 120.500 -1.742 0.000 2.494 220 R HA -0.136 4.314 4.340 0.184 0.000 0.291 220 R C -0.652 175.156 176.300 -0.820 0.000 0.953 220 R CA 1.353 56.379 56.100 -1.791 0.000 1.098 220 R CB -0.094 29.635 30.300 -0.952 0.000 0.911 220 R HN 0.853 nan 8.270 nan 0.000 0.407 221 D N 0.917 120.997 120.400 -0.534 0.000 3.059 221 D HA -0.212 4.538 4.640 0.184 0.000 0.213 221 D C -0.642 175.678 176.300 0.034 0.000 1.144 221 D CA 1.665 55.628 54.000 -0.061 0.000 0.975 221 D CB -1.035 39.675 40.800 -0.150 0.000 1.125 221 D HN 0.664 nan 8.370 nan 0.000 0.412 222 A N -0.002 122.795 122.820 -0.038 0.000 3.004 222 A HA 0.622 5.052 4.320 0.184 0.000 0.286 222 A C 0.617 178.282 177.584 0.134 0.000 1.632 222 A CA 0.822 52.871 52.037 0.020 0.000 1.339 222 A CB 0.027 18.973 19.000 -0.091 0.000 1.136 222 A HN 0.479 nan 8.150 nan 0.000 0.577 223 A N 1.909 124.835 122.820 0.177 0.000 2.588 223 A HA 0.900 5.330 4.320 0.184 0.000 0.290 223 A C -0.750 176.908 177.584 0.125 0.000 1.136 223 A CA -0.283 51.871 52.037 0.195 0.000 0.681 223 A CB 1.196 20.347 19.000 0.251 0.000 1.282 223 A HN 0.959 nan 8.150 nan 0.000 0.421 224 E N -0.883 119.355 120.200 0.063 0.000 2.416 224 E HA 0.549 5.009 4.350 0.184 0.000 0.280 224 E C -0.693 175.773 176.600 -0.222 0.000 1.055 224 E CA -0.472 55.884 56.400 -0.073 0.000 0.825 224 E CB 0.961 30.601 29.700 -0.101 0.000 1.312 224 E HN 0.906 nan 8.360 nan 0.000 0.452 225 T N -1.157 113.271 114.554 -0.211 0.000 2.868 225 T HA 0.375 4.835 4.350 0.184 0.000 0.292 225 T C -0.317 174.116 174.700 -0.445 0.000 1.028 225 T CA -0.282 61.706 62.100 -0.188 0.000 1.059 225 T CB 0.394 69.234 68.868 -0.047 0.000 0.991 225 T HN 0.599 nan 8.240 nan 0.000 0.531 226 H N -0.019 119.072 119.070 0.035 0.000 2.514 226 H HA 0.338 5.007 4.556 0.189 0.000 0.226 226 H C -1.128 174.174 175.328 -0.044 0.000 1.421 226 H CA -0.804 55.249 56.048 0.007 0.000 1.394 226 H CB 0.182 29.923 29.762 -0.035 0.000 1.701 226 H HN 0.564 nan 8.280 nan 0.000 0.515 227 D N 1.486 121.904 120.400 0.029 0.000 2.210 227 D HA 0.283 5.033 4.640 0.184 0.000 0.249 227 D C -0.030 176.134 176.300 -0.227 0.000 1.078 227 D CA -0.365 53.551 54.000 -0.139 0.000 0.875 227 D CB 2.456 43.136 40.800 -0.201 0.000 1.175 227 D HN 0.109 nan 8.370 nan 0.000 0.440 228 V N 2.890 122.630 119.914 -0.289 0.000 2.495 228 V HA 0.167 4.397 4.120 0.184 0.000 0.298 228 V C -0.122 175.959 176.094 -0.022 0.000 1.031 228 V CA -0.592 61.652 62.300 -0.092 0.000 0.871 228 V CB 1.383 33.182 31.823 -0.039 0.000 0.988 228 V HN 0.517 nan 8.190 nan 0.000 0.432 229 Y N 1.690 122.265 120.300 0.458 0.000 2.524 229 Y HA 0.280 4.941 4.550 0.185 0.000 0.270 229 Y C 1.261 177.318 175.900 0.261 0.000 1.094 229 Y CA 0.370 58.694 58.100 0.373 0.000 1.276 229 Y CB 0.585 39.176 38.460 0.218 0.000 1.130 229 Y HN 0.728 nan 8.280 nan 0.000 0.536 230 S N -2.245 113.724 115.700 0.448 0.000 2.588 230 S HA 0.536 5.116 4.470 0.184 0.000 0.269 230 S C -2.003 172.944 174.600 0.577 0.000 1.157 230 S CA -0.772 57.569 58.200 0.234 0.000 0.824 230 S CB 2.250 65.582 63.200 0.221 0.000 1.126 230 S HN 0.191 nan 8.310 nan 0.000 0.464 231 W N 1.945 123.452 121.300 0.345 0.000 3.827 231 W HA 0.646 5.411 4.660 0.173 0.000 0.307 231 W C -1.407 175.447 176.519 0.559 0.000 1.204 231 W CA -0.162 57.512 57.345 0.547 0.000 1.250 231 W CB 1.407 31.286 29.460 0.697 0.000 1.281 231 W HN 1.301 nan 8.180 nan 0.000 0.494 232 S N 4.490 120.383 115.700 0.322 0.000 2.570 232 S HA 0.909 5.489 4.470 0.184 0.000 0.286 232 S C -1.587 172.735 174.600 -0.463 0.000 1.099 232 S CA -0.645 57.467 58.200 -0.146 0.000 0.913 232 S CB 2.819 65.987 63.200 -0.054 0.000 1.085 232 S HN 0.717 nan 8.310 nan 0.000 0.480 233 F N 0.889 120.150 119.950 -1.149 0.000 2.641 233 F HA 0.680 5.313 4.527 0.177 0.000 0.308 233 F C -1.411 174.050 175.800 -0.566 0.000 1.105 233 F CA -0.260 57.181 58.000 -0.931 0.000 0.964 233 F CB 1.907 40.031 39.000 -1.460 0.000 1.294 233 F HN 1.057 nan 8.300 nan 0.000 0.442 234 H N 3.352 121.773 119.070 -1.081 0.000 3.029 234 H HA 0.821 5.489 4.556 0.186 0.000 0.358 234 H C -2.009 172.930 175.328 -0.648 0.000 1.129 234 H CA -0.125 55.561 56.048 -0.603 0.000 1.230 234 H CB 1.777 31.331 29.762 -0.347 0.000 1.827 234 H HN 0.968 nan 8.280 nan 0.000 0.530 235 A N 3.161 125.510 122.820 -0.785 0.000 2.515 235 A HA 0.689 5.120 4.320 0.184 0.000 0.298 235 A C -1.203 176.109 177.584 -0.453 0.000 1.059 235 A CA -0.333 51.445 52.037 -0.432 0.000 0.698 235 A CB 1.858 20.871 19.000 0.021 0.000 1.289 235 A HN 0.612 nan 8.150 nan 0.000 0.404 236 S N 0.665 116.212 115.700 -0.255 0.000 2.672 236 S HA 0.565 5.146 4.470 0.184 0.000 0.291 236 S C -1.696 172.866 174.600 -0.064 0.000 1.145 236 S CA -0.395 57.712 58.200 -0.155 0.000 1.013 236 S CB 0.838 63.960 63.200 -0.131 0.000 1.017 236 S HN 1.296 nan 8.310 nan 0.000 0.487 237 L N 7.915 129.102 121.223 -0.060 0.000 2.276 237 L HA 0.653 5.103 4.340 0.184 0.000 0.286 237 L C -2.298 174.539 176.870 -0.055 0.000 1.024 237 L CA -1.765 53.030 54.840 -0.075 0.000 0.826 237 L CB 1.183 43.134 42.059 -0.180 0.000 1.211 237 L HN 0.407 nan 8.230 nan 0.000 0.422 238 P HA 0.175 nan 4.420 nan 0.000 0.270 238 P C -0.592 176.697 177.300 -0.019 0.000 1.223 238 P CA 0.250 63.338 63.100 -0.020 0.000 0.785 238 P CB 1.386 33.078 31.700 -0.014 0.000 0.923 239 E N -1.750 118.447 120.200 -0.006 0.000 3.408 239 E HA -0.020 4.440 4.350 0.184 0.000 0.128 239 E C 0.556 177.163 176.600 0.011 0.000 0.681 239 E CA 0.966 57.369 56.400 0.004 0.000 3.040 239 E CB -1.829 27.875 29.700 0.008 0.000 1.212 239 E HN 0.830 nan 8.360 nan 0.000 0.760 240 T N 0.000 114.563 114.554 0.015 0.000 3.816 240 T HA 0.000 4.460 4.350 0.184 0.000 0.228 240 T CA 0.000 nan 62.100 nan 0.000 1.349 240 T CB 0.000 nan 68.868 nan 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658