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 1h8v_1_B DATA FIRST_RESID 2 DATA SEQUENCE TScDQWATFT GNGYTVSNNL WGASAGSGFG cVTAVSLSGG ASWHADWQWS DATA SEQUENCE GGQNNVKSYQ NSQIAIPQKR TVNSISSMPT TASWSYSGSN IRANVAYDLF DATA SEQUENCE TAANPNHVTY SGDYELMIWL GKYGDIGPIG SSQGTVNVGG QSWTLYYGYN DATA SEQUENCE GAMQVYSFVA QTNTTNYSGD VKNFFNYLRD NKGYNAAGQY VLSYQFGTEP DATA SEQUENCE FTGSGTLNVA SWTASIN 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.865 174.700 0.275 0.000 1.109 2 T CA 0.000 62.162 62.100 0.104 0.000 1.349 2 T CB 0.000 68.901 68.868 0.055 0.000 0.612 3 S N -0.089 115.799 115.700 0.313 0.000 2.535 3 S HA 0.523 4.976 4.470 -0.029 0.000 0.272 3 S C -0.296 174.373 174.600 0.114 0.000 1.149 3 S CA -0.598 57.721 58.200 0.198 0.000 0.888 3 S CB 0.923 64.229 63.200 0.178 0.000 1.110 3 S HN 0.906 nan 8.310 nan 0.000 0.463 4 c N 2.044 120.685 118.600 0.067 0.000 3.243 4 c HA 0.386 4.939 4.570 -0.029 0.000 0.286 4 c C 0.108 174.211 174.090 0.022 0.000 1.373 4 c CA -0.746 55.624 56.329 0.068 0.000 1.749 4 c CB -1.308 41.234 42.510 0.053 0.000 2.313 4 c HN 0.736 nan 8.230 nan 0.000 0.644 5 D N 1.559 121.955 120.400 -0.007 0.000 2.424 5 D HA -0.034 4.588 4.640 -0.029 0.000 0.244 5 D C 1.122 177.354 176.300 -0.113 0.000 1.134 5 D CA 0.368 54.343 54.000 -0.042 0.000 0.881 5 D CB 0.615 41.403 40.800 -0.020 0.000 1.191 5 D HN 0.416 nan 8.370 nan 0.000 0.445 6 Q N 1.810 121.480 119.800 -0.217 0.000 2.173 6 Q HA -0.199 4.123 4.340 -0.029 0.000 0.208 6 Q C 0.448 176.047 176.000 -0.667 0.000 0.989 6 Q CA 1.729 57.217 55.803 -0.525 0.000 0.872 6 Q CB 0.062 28.350 28.738 -0.751 0.000 0.909 6 Q HN 0.666 nan 8.270 nan 0.000 0.420 7 W N -0.132 121.148 121.300 -0.034 0.000 2.771 7 W HA 0.544 5.189 4.660 -0.026 0.000 0.412 7 W C -0.082 176.367 176.519 -0.118 0.000 0.965 7 W CA -0.665 56.644 57.345 -0.060 0.000 2.045 7 W CB 0.410 29.843 29.460 -0.045 0.000 1.176 7 W HN 0.053 nan 8.180 nan 0.000 0.634 8 A N 1.617 124.426 122.820 -0.019 0.000 2.540 8 A HA 0.462 4.765 4.320 -0.029 0.000 0.239 8 A C 0.598 177.971 177.584 -0.351 0.000 1.061 8 A CA 0.867 52.776 52.037 -0.214 0.000 0.758 8 A CB 0.041 18.862 19.000 -0.298 0.000 0.991 8 A HN 0.207 nan 8.150 nan 0.000 0.502 9 T N -0.584 113.679 114.554 -0.486 0.000 2.933 9 T HA 0.694 5.027 4.350 -0.029 0.000 0.305 9 T C -0.843 173.548 174.700 -0.515 0.000 1.092 9 T CA -0.490 61.355 62.100 -0.426 0.000 1.008 9 T CB 0.944 69.722 68.868 -0.149 0.000 1.102 9 T HN 0.399 nan 8.240 nan 0.000 0.469 10 F N 1.025 120.963 119.950 -0.020 0.000 2.499 10 F HA 0.563 5.072 4.527 -0.030 0.000 0.333 10 F C 0.311 176.110 175.800 -0.000 0.000 1.138 10 F CA -0.863 57.132 58.000 -0.008 0.000 0.945 10 F CB 2.698 41.687 39.000 -0.018 0.000 1.181 10 F HN 0.593 nan 8.300 nan 0.000 0.435 11 T N 1.895 116.570 114.554 0.202 0.000 2.841 11 T HA 0.777 5.109 4.350 -0.029 0.000 0.283 11 T C -0.323 174.457 174.700 0.132 0.000 1.000 11 T CA -1.055 61.129 62.100 0.140 0.000 0.977 11 T CB 1.874 70.800 68.868 0.097 0.000 0.979 11 T HN 0.884 nan 8.240 nan 0.000 0.446 12 G N 1.551 110.434 108.800 0.139 0.000 2.269 12 G HA2 0.449 4.391 3.960 -0.029 0.000 0.297 12 G HA3 0.449 4.391 3.960 -0.029 0.000 0.297 12 G C -0.477 174.511 174.900 0.146 0.000 1.340 12 G CA -0.849 44.323 45.100 0.120 0.000 1.240 12 G HN 0.804 nan 8.290 nan 0.000 0.596 13 N N 0.448 119.225 118.700 0.127 0.000 2.771 13 N HA -0.187 4.536 4.740 -0.029 0.000 0.249 13 N C 1.444 177.085 175.510 0.218 0.000 1.069 13 N CA 1.274 54.410 53.050 0.143 0.000 0.688 13 N CB -0.718 37.844 38.487 0.124 0.000 0.928 13 N HN 2.139 nan 8.380 nan 0.000 0.551 14 G N -1.698 107.197 108.800 0.158 0.000 2.179 14 G HA2 -0.363 3.580 3.960 -0.029 0.000 0.260 14 G HA3 -0.363 3.580 3.960 -0.029 0.000 0.260 14 G C -0.281 174.622 174.900 0.005 0.000 0.977 14 G CA 0.709 45.863 45.100 0.090 0.000 0.641 14 G HN 0.494 nan 8.290 nan 0.000 0.533 15 Y N 0.182 120.533 120.300 0.085 0.000 2.485 15 Y HA 0.704 5.238 4.550 -0.028 0.000 0.345 15 Y C 0.442 176.388 175.900 0.077 0.000 0.998 15 Y CA -0.426 57.741 58.100 0.112 0.000 1.059 15 Y CB 2.541 41.086 38.460 0.140 0.000 1.234 15 Y HN 0.071 nan 8.280 nan 0.000 0.461 16 T N 2.103 116.764 114.554 0.178 0.000 2.952 16 T HA 0.518 4.851 4.350 -0.029 0.000 0.305 16 T C -1.399 173.257 174.700 -0.075 0.000 1.064 16 T CA -0.645 61.495 62.100 0.066 0.000 1.008 16 T CB 1.447 70.335 68.868 0.034 0.000 1.078 16 T HN 0.277 nan 8.240 nan 0.000 0.459 17 V N 3.044 122.889 119.914 -0.114 0.000 2.417 17 V HA 0.648 4.751 4.120 -0.029 0.000 0.291 17 V C -0.230 175.699 176.094 -0.274 0.000 1.024 17 V CA -0.511 61.576 62.300 -0.354 0.000 0.861 17 V CB 1.796 33.436 31.823 -0.304 0.000 0.985 17 V HN 1.003 nan 8.190 nan 0.000 0.436 18 S N 3.214 118.707 115.700 -0.345 0.000 2.513 18 S HA 0.375 4.827 4.470 -0.029 0.000 0.299 18 S C 0.839 175.321 174.600 -0.196 0.000 1.087 18 S CA -0.687 57.380 58.200 -0.222 0.000 1.012 18 S CB 1.745 64.878 63.200 -0.111 0.000 1.044 18 S HN 0.812 nan 8.310 nan 0.000 0.485 19 N N 2.016 120.639 118.700 -0.129 0.000 2.207 19 N HA -0.058 4.665 4.740 -0.029 0.000 0.182 19 N C 0.376 175.846 175.510 -0.066 0.000 1.020 19 N CA 0.274 53.276 53.050 -0.080 0.000 0.858 19 N CB -0.119 38.322 38.487 -0.077 0.000 0.991 19 N HN 0.854 nan 8.380 nan 0.000 0.427 20 N N 0.516 119.219 118.700 0.004 0.000 2.686 20 N HA -0.172 4.551 4.740 -0.029 0.000 0.261 20 N C -0.938 174.525 175.510 -0.079 0.000 1.001 20 N CA -0.242 52.886 53.050 0.130 0.000 0.764 20 N CB -0.877 37.748 38.487 0.229 0.000 0.898 20 N HN 0.307 nan 8.380 nan 0.000 0.544 21 L N 1.934 122.915 121.223 -0.403 0.000 2.583 21 L HA 0.109 4.432 4.340 -0.029 0.000 0.239 21 L C 1.962 178.474 176.870 -0.597 0.000 1.347 21 L CA -0.633 53.918 54.840 -0.482 0.000 1.246 21 L CB -0.840 41.019 42.059 -0.332 0.000 1.496 21 L HN 0.451 nan 8.230 nan 0.000 0.413 22 W N 0.368 121.454 121.300 -0.357 0.000 2.374 22 W HA -0.052 4.593 4.660 -0.026 0.000 0.288 22 W C 0.892 177.297 176.519 -0.190 0.000 1.218 22 W CA 0.810 58.068 57.345 -0.144 0.000 1.245 22 W CB -0.544 28.970 29.460 0.090 0.000 1.126 22 W HN 0.431 nan 8.180 nan 0.000 0.545 23 G N 0.129 108.290 108.800 -1.063 0.000 3.523 23 G HA2 0.313 4.256 3.960 -0.029 0.000 0.270 23 G HA3 0.313 4.256 3.960 -0.029 0.000 0.270 23 G C 1.527 175.965 174.900 -0.770 0.000 1.134 23 G CA 0.281 44.776 45.100 -1.008 0.000 0.825 23 G HN 0.301 nan 8.290 nan 0.000 0.534 24 A N 0.901 123.349 122.820 -0.620 0.000 1.917 24 A HA -0.090 4.213 4.320 -0.029 0.000 0.219 24 A C 2.514 179.970 177.584 -0.214 0.000 1.182 24 A CA 2.165 53.941 52.037 -0.436 0.000 0.633 24 A CB -0.495 18.418 19.000 -0.144 0.000 0.819 24 A HN 0.304 nan 8.150 nan 0.000 0.448 25 S N -0.410 115.196 115.700 -0.157 0.000 2.537 25 S HA 0.094 4.546 4.470 -0.029 0.000 0.240 25 S C 1.794 176.344 174.600 -0.084 0.000 0.981 25 S CA 0.725 58.881 58.200 -0.073 0.000 0.948 25 S CB -0.287 62.895 63.200 -0.031 0.000 0.759 25 S HN 0.783 nan 8.310 nan 0.000 0.531 26 A N 0.585 123.302 122.820 -0.172 0.000 2.208 26 A HA 0.540 4.843 4.320 -0.029 0.000 0.209 26 A C 1.223 178.746 177.584 -0.103 0.000 1.161 26 A CA 0.871 52.816 52.037 -0.152 0.000 0.782 26 A CB -0.125 18.723 19.000 -0.253 0.000 0.816 26 A HN 0.545 nan 8.150 nan 0.000 0.477 27 G N -2.139 106.622 108.800 -0.066 0.000 2.696 27 G HA2 0.494 4.437 3.960 -0.029 0.000 0.151 27 G HA3 0.494 4.437 3.960 -0.029 0.000 0.151 27 G C -1.019 173.959 174.900 0.130 0.000 1.197 27 G CA 0.435 45.557 45.100 0.037 0.000 1.053 27 G HN 0.398 nan 8.290 nan 0.000 0.546 28 S N -1.291 114.549 115.700 0.233 0.000 2.556 28 S HA 0.893 5.346 4.470 -0.029 0.000 0.271 28 S C 0.082 174.795 174.600 0.189 0.000 1.135 28 S CA 0.297 58.621 58.200 0.207 0.000 0.858 28 S CB 1.725 64.984 63.200 0.099 0.000 1.114 28 S HN 2.328 nan 8.310 nan 0.000 0.468 29 G N 1.088 109.854 108.800 -0.058 0.000 2.291 29 G HA2 0.369 4.312 3.960 -0.029 0.000 0.249 29 G HA3 0.369 4.312 3.960 -0.029 0.000 0.249 29 G C -1.866 172.588 174.900 -0.742 0.000 1.340 29 G CA -0.111 44.707 45.100 -0.470 0.000 1.017 29 G HN 1.377 nan 8.290 nan 0.000 0.470 30 F N -1.201 117.971 119.950 -1.297 0.000 2.685 30 F HA 0.895 5.402 4.527 -0.034 0.000 0.315 30 F C -0.094 175.299 175.800 -0.678 0.000 1.126 30 F CA -0.606 56.900 58.000 -0.824 0.000 0.950 30 F CB 1.621 40.397 39.000 -0.374 0.000 1.360 30 F HN 1.490 nan 8.300 nan 0.000 0.469 31 G N 0.467 109.312 108.800 0.074 0.000 2.739 31 G HA2 0.572 4.514 3.960 -0.029 0.000 0.292 31 G HA3 0.572 4.514 3.960 -0.029 0.000 0.292 31 G C -2.206 172.886 174.900 0.319 0.000 1.444 31 G CA -0.818 44.419 45.100 0.228 0.000 1.144 31 G HN 0.945 nan 8.290 nan 0.000 0.550 32 c N 0.932 119.742 118.600 0.350 0.000 2.712 32 c HA 0.854 5.407 4.570 -0.029 0.000 0.308 32 c C -0.037 174.188 174.090 0.225 0.000 1.201 32 c CA -0.799 55.684 56.329 0.256 0.000 1.554 32 c CB 1.308 43.965 42.510 0.245 0.000 2.117 32 c HN 0.699 nan 8.230 nan 0.000 0.480 33 V N 1.757 121.783 119.914 0.187 0.000 2.823 33 V HA 0.804 4.907 4.120 -0.029 0.000 0.312 33 V C -0.654 175.543 176.094 0.172 0.000 1.072 33 V CA 0.190 62.611 62.300 0.201 0.000 0.937 33 V CB 2.576 34.512 31.823 0.189 0.000 1.013 33 V HN 1.033 nan 8.190 nan 0.000 0.430 34 T N 5.403 119.947 114.554 -0.016 0.000 2.881 34 T HA 0.689 5.022 4.350 -0.029 0.000 0.291 34 T C -0.398 174.266 174.700 -0.060 0.000 0.990 34 T CA -0.018 61.984 62.100 -0.165 0.000 0.976 34 T CB 1.375 69.911 68.868 -0.553 0.000 0.970 34 T HN 1.067 nan 8.240 nan 0.000 0.438 35 A N 2.905 125.695 122.820 -0.049 0.000 2.289 35 A HA 0.631 4.934 4.320 -0.029 0.000 0.298 35 A C 0.925 178.502 177.584 -0.012 0.000 1.208 35 A CA -0.482 51.571 52.037 0.028 0.000 0.845 35 A CB 0.414 19.384 19.000 -0.049 0.000 1.125 35 A HN 0.722 nan 8.150 nan 0.000 0.517 36 V N 1.726 121.696 119.914 0.092 0.000 2.788 36 V HA 0.187 4.290 4.120 -0.029 0.000 0.241 36 V C 1.026 177.149 176.094 0.049 0.000 1.083 36 V CA 1.571 63.914 62.300 0.072 0.000 1.103 36 V CB 0.344 32.242 31.823 0.124 0.000 0.800 36 V HN 0.859 nan 8.190 nan 0.000 0.476 37 S N -1.085 114.659 115.700 0.073 0.000 2.533 37 S HA 0.629 5.082 4.470 -0.029 0.000 0.271 37 S C -0.896 173.727 174.600 0.039 0.000 1.143 37 S CA -0.523 57.702 58.200 0.041 0.000 0.891 37 S CB 1.773 64.991 63.200 0.030 0.000 1.105 37 S HN 0.147 nan 8.310 nan 0.000 0.468 38 L N 2.434 123.665 121.223 0.013 0.000 3.333 38 L HA 0.388 4.711 4.340 -0.029 0.000 0.299 38 L C -0.129 176.717 176.870 -0.040 0.000 1.256 38 L CA -0.133 54.707 54.840 0.000 0.000 1.037 38 L CB 1.064 43.180 42.059 0.095 0.000 1.423 38 L HN 0.432 nan 8.230 nan 0.000 0.605 39 S N 0.253 115.922 115.700 -0.052 0.000 2.433 39 S HA 0.568 5.021 4.470 -0.029 0.000 0.310 39 S C 0.999 175.551 174.600 -0.081 0.000 1.097 39 S CA 0.208 58.388 58.200 -0.033 0.000 1.103 39 S CB 1.608 64.807 63.200 -0.001 0.000 0.992 39 S HN 0.522 nan 8.310 nan 0.000 0.469 40 G N 2.076 110.834 108.800 -0.070 0.000 2.184 40 G HA2 0.024 3.967 3.960 -0.029 0.000 0.264 40 G HA3 0.024 3.967 3.960 -0.029 0.000 0.264 40 G C 0.499 175.286 174.900 -0.189 0.000 0.975 40 G CA 0.125 45.182 45.100 -0.072 0.000 0.642 40 G HN 1.490 nan 8.290 nan 0.000 0.536 41 G N -1.857 106.661 108.800 -0.469 0.000 2.356 41 G HA2 0.670 4.612 3.960 -0.029 0.000 0.288 41 G HA3 0.670 4.612 3.960 -0.029 0.000 0.288 41 G C -0.746 173.675 174.900 -0.798 0.000 1.302 41 G CA 0.772 45.400 45.100 -0.787 0.000 0.887 41 G HN 1.998 nan 8.290 nan 0.000 0.521 42 A N -0.550 122.060 122.820 -0.351 0.000 2.318 42 A HA 0.861 5.164 4.320 -0.029 0.000 0.317 42 A C -0.089 177.703 177.584 0.347 0.000 1.159 42 A CA 0.226 52.329 52.037 0.110 0.000 0.799 42 A CB 1.664 20.978 19.000 0.523 0.000 1.194 42 A HN 1.893 nan 8.150 nan 0.000 0.479 43 S N 4.367 120.261 115.700 0.323 0.000 2.733 43 S HA 0.780 5.233 4.470 -0.029 0.000 0.307 43 S C -0.965 173.870 174.600 0.392 0.000 1.127 43 S CA -0.459 57.914 58.200 0.289 0.000 1.097 43 S CB 0.161 63.449 63.200 0.147 0.000 1.003 43 S HN 1.102 nan 8.310 nan 0.000 0.477 44 W N 4.673 126.044 121.300 0.119 0.000 2.923 44 W HA 0.555 5.198 4.660 -0.027 0.000 0.373 44 W C -1.721 174.882 176.519 0.140 0.000 1.205 44 W CA -0.795 56.599 57.345 0.082 0.000 1.180 44 W CB 0.271 29.751 29.460 0.034 0.000 1.477 44 W HN 0.722 nan 8.180 nan 0.000 0.581 45 H N 0.144 119.246 119.070 0.053 0.000 2.996 45 H HA 0.775 5.317 4.556 -0.024 0.000 0.368 45 H C -1.707 173.658 175.328 0.062 0.000 1.185 45 H CA -0.854 55.070 56.048 -0.207 0.000 1.160 45 H CB 1.401 31.081 29.762 -0.136 0.000 1.820 45 H HN 0.723 nan 8.280 nan 0.000 0.547 46 A N 2.471 125.308 122.820 0.029 0.000 2.330 46 A HA 0.533 4.836 4.320 -0.029 0.000 0.327 46 A C -1.152 176.556 177.584 0.207 0.000 1.155 46 A CA -0.705 51.460 52.037 0.214 0.000 0.803 46 A CB 0.749 19.907 19.000 0.264 0.000 1.208 46 A HN 0.751 nan 8.150 nan 0.000 0.477 47 D N 2.086 122.645 120.400 0.265 0.000 2.498 47 D HA 0.756 5.379 4.640 -0.029 0.000 0.247 47 D C -0.471 175.933 176.300 0.174 0.000 1.070 47 D CA 0.090 54.184 54.000 0.157 0.000 0.842 47 D CB 1.403 42.344 40.800 0.236 0.000 1.361 47 D HN 0.700 nan 8.370 nan 0.000 0.484 48 W N 0.626 121.793 121.300 -0.222 0.000 2.989 48 W HA 0.575 5.229 4.660 -0.011 0.000 0.344 48 W C -2.058 173.908 176.519 -0.922 0.000 1.233 48 W CA -0.919 55.936 57.345 -0.816 0.000 1.187 48 W CB 1.409 30.684 29.460 -0.309 0.000 1.443 48 W HN 0.372 nan 8.180 nan 0.000 0.573 49 Q N 1.031 120.226 119.800 -1.009 0.000 2.313 49 Q HA 0.396 4.719 4.340 -0.029 0.000 0.255 49 Q C -2.456 173.143 176.000 -0.668 0.000 0.944 49 Q CA -0.134 55.349 55.803 -0.533 0.000 0.881 49 Q CB 2.406 30.881 28.738 -0.438 0.000 1.375 49 Q HN 0.507 nan 8.270 nan 0.000 0.422 50 W N 1.452 122.824 121.300 0.119 0.000 3.022 50 W HA 0.694 5.342 4.660 -0.021 0.000 0.335 50 W C -0.628 175.910 176.519 0.033 0.000 1.133 50 W CA -0.514 56.837 57.345 0.010 0.000 1.219 50 W CB 2.642 32.043 29.460 -0.099 0.000 1.409 50 W HN 0.435 nan 8.180 nan 0.000 0.507 51 S N 1.082 116.943 115.700 0.269 0.000 2.564 51 S HA 0.871 5.324 4.470 -0.029 0.000 0.274 51 S C -0.188 174.493 174.600 0.136 0.000 1.124 51 S CA -0.193 58.105 58.200 0.162 0.000 0.869 51 S CB 1.795 65.058 63.200 0.105 0.000 1.105 51 S HN 1.176 nan 8.310 nan 0.000 0.472 52 G N 0.217 109.072 108.800 0.092 0.000 2.730 52 G HA2 0.392 4.335 3.960 -0.029 0.000 0.686 52 G HA3 0.392 4.335 3.960 -0.029 0.000 0.686 52 G C 0.501 175.423 174.900 0.037 0.000 1.343 52 G CA -0.071 45.065 45.100 0.060 0.000 0.826 52 G HN 2.099 nan 8.290 nan 0.000 0.582 53 G N -0.181 108.630 108.800 0.018 0.000 2.372 53 G HA2 0.027 3.970 3.960 -0.029 0.000 0.297 53 G HA3 0.027 3.970 3.960 -0.029 0.000 0.297 53 G C 1.053 175.975 174.900 0.038 0.000 1.005 53 G CA 1.395 46.495 45.100 -0.000 0.000 1.173 53 G HN 1.946 nan 8.290 nan 0.000 0.511 54 Q N 0.298 120.136 119.800 0.063 0.000 2.103 54 Q HA -0.199 4.124 4.340 -0.029 0.000 0.213 54 Q C 1.859 177.963 176.000 0.172 0.000 1.008 54 Q CA 2.497 58.356 55.803 0.093 0.000 0.879 54 Q CB -0.121 28.653 28.738 0.059 0.000 0.946 54 Q HN 0.662 nan 8.270 nan 0.000 0.413 55 N N 0.347 119.150 118.700 0.172 0.000 2.328 55 N HA 0.131 4.854 4.740 -0.029 0.000 0.247 55 N C -1.102 174.608 175.510 0.334 0.000 1.165 55 N CA 0.004 53.232 53.050 0.298 0.000 0.873 55 N CB 0.225 38.798 38.487 0.144 0.000 1.125 55 N HN 0.274 nan 8.380 nan 0.000 0.513 56 N N -0.144 118.634 118.700 0.130 0.000 2.424 56 N HA 0.249 4.971 4.740 -0.029 0.000 0.271 56 N C -0.406 174.779 175.510 -0.541 0.000 0.985 56 N CA -0.467 52.511 53.050 -0.121 0.000 0.921 56 N CB 2.255 40.666 38.487 -0.127 0.000 1.149 56 N HN -0.208 nan 8.380 nan 0.000 0.492 57 V N 3.032 122.491 119.914 -0.759 0.000 2.673 57 V HA -0.032 4.071 4.120 -0.029 0.000 0.303 57 V C 1.260 176.630 176.094 -1.207 0.000 1.046 57 V CA 0.289 61.900 62.300 -1.148 0.000 1.126 57 V CB 0.754 32.172 31.823 -0.676 0.000 0.934 57 V HN 0.709 nan 8.190 nan 0.000 0.487 58 K N 2.523 122.122 120.400 -1.335 0.000 2.323 58 K HA 0.188 4.490 4.320 -0.029 0.000 0.197 58 K C 0.609 176.232 176.600 -1.628 0.000 1.043 58 K CA 0.730 56.073 56.287 -1.573 0.000 0.997 58 K CB 0.399 31.606 32.500 -2.154 0.000 0.807 58 K HN 0.901 nan 8.250 nan 0.000 0.497 59 S N -1.147 113.732 115.700 -1.369 0.000 2.663 59 S HA 0.325 4.778 4.470 -0.029 0.000 0.264 59 S C -1.825 172.569 174.600 -0.342 0.000 1.112 59 S CA -0.953 56.658 58.200 -0.982 0.000 0.823 59 S CB 0.740 63.556 63.200 -0.640 0.000 1.111 59 S HN 0.088 nan 8.310 nan 0.000 0.476 60 Y N 1.537 121.745 120.300 -0.154 0.000 2.513 60 Y HA 0.420 4.953 4.550 -0.027 0.000 0.341 60 Y C -0.579 175.299 175.900 -0.037 0.000 1.075 60 Y CA -0.418 57.658 58.100 -0.040 0.000 1.190 60 Y CB 0.453 38.998 38.460 0.142 0.000 1.111 60 Y HN 0.782 nan 8.280 nan 0.000 0.644 61 Q N 4.294 123.952 119.800 -0.237 0.000 2.300 61 Q HA 0.212 4.535 4.340 -0.029 0.000 0.280 61 Q C -0.157 175.565 176.000 -0.464 0.000 1.033 61 Q CA 0.659 56.332 55.803 -0.217 0.000 0.903 61 Q CB 0.536 29.290 28.738 0.027 0.000 1.195 61 Q HN 0.748 nan 8.270 nan 0.000 0.386 62 N N -0.511 117.796 118.700 -0.655 0.000 2.927 62 N HA 0.320 5.043 4.740 -0.029 0.000 0.248 62 N C -1.610 173.283 175.510 -1.029 0.000 1.443 62 N CA -0.774 51.764 53.050 -0.854 0.000 0.870 62 N CB 1.458 39.345 38.487 -0.999 0.000 1.444 62 N HN 0.452 nan 8.380 nan 0.000 0.519 63 S N -0.968 114.190 115.700 -0.904 0.000 2.482 63 S HA 0.610 5.063 4.470 -0.029 0.000 0.303 63 S C -0.548 173.780 174.600 -0.452 0.000 1.091 63 S CA -0.585 57.187 58.200 -0.714 0.000 1.057 63 S CB 1.798 64.640 63.200 -0.597 0.000 1.031 63 S HN 0.801 nan 8.310 nan 0.000 0.485 64 Q N 1.737 121.492 119.800 -0.076 0.000 2.553 64 Q HA 0.721 5.044 4.340 -0.029 0.000 0.293 64 Q C -0.956 175.145 176.000 0.168 0.000 1.038 64 Q CA -1.315 54.570 55.803 0.137 0.000 0.777 64 Q CB 1.418 30.223 28.738 0.111 0.000 1.487 64 Q HN 0.874 nan 8.270 nan 0.000 0.426 65 I N -1.373 119.266 120.570 0.115 0.000 2.498 65 I HA 0.818 4.971 4.170 -0.029 0.000 0.301 65 I C -0.204 175.899 176.117 -0.023 0.000 0.984 65 I CA -1.144 60.054 61.300 -0.169 0.000 1.204 65 I CB 1.657 39.473 38.000 -0.306 0.000 1.362 65 I HN 0.767 nan 8.210 nan 0.000 0.471 66 A N 6.521 129.307 122.820 -0.057 0.000 2.440 66 A HA 0.566 4.869 4.320 -0.029 0.000 0.251 66 A C -0.063 177.544 177.584 0.038 0.000 1.089 66 A CA -0.234 51.811 52.037 0.013 0.000 0.779 66 A CB -0.064 18.942 19.000 0.011 0.000 1.022 66 A HN 0.748 nan 8.150 nan 0.000 0.492 67 I N 4.320 124.931 120.570 0.069 0.000 2.750 67 I HA 0.183 4.336 4.170 -0.029 0.000 0.279 67 I C -1.867 174.289 176.117 0.065 0.000 1.206 67 I CA -1.270 60.079 61.300 0.083 0.000 1.101 67 I CB 1.486 39.559 38.000 0.122 0.000 1.431 67 I HN 0.486 nan 8.210 nan 0.000 0.551 68 P HA -0.149 nan 4.420 nan 0.000 0.216 68 P C 0.051 177.375 177.300 0.040 0.000 1.150 68 P CA 1.247 64.371 63.100 0.039 0.000 0.837 68 P CB 0.149 31.869 31.700 0.034 0.000 0.786 69 Q N -0.822 119.008 119.800 0.049 0.000 2.401 69 Q HA 0.406 4.729 4.340 -0.029 0.000 0.260 69 Q C -0.860 175.187 176.000 0.079 0.000 1.034 69 Q CA -1.127 54.708 55.803 0.053 0.000 0.737 69 Q CB 1.157 29.924 28.738 0.047 0.000 1.227 69 Q HN -0.230 nan 8.270 nan 0.000 0.488 70 K N 2.856 123.308 120.400 0.087 0.000 2.414 70 K HA 0.148 4.451 4.320 -0.029 0.000 0.272 70 K C -0.057 176.691 176.600 0.246 0.000 0.993 70 K CA 0.303 56.679 56.287 0.149 0.000 0.964 70 K CB 0.567 33.131 32.500 0.107 0.000 0.925 70 K HN 0.812 nan 8.250 nan 0.000 0.487 71 R N -0.997 119.668 120.500 0.275 0.000 2.764 71 R HA 0.478 4.801 4.340 -0.029 0.000 0.270 71 R C -0.906 175.306 176.300 -0.146 0.000 1.014 71 R CA -0.977 55.216 56.100 0.154 0.000 0.904 71 R CB 0.651 30.974 30.300 0.038 0.000 1.236 71 R HN 0.642 nan 8.270 nan 0.000 0.466 72 T N -1.467 112.769 114.554 -0.531 0.000 2.898 72 T HA 0.123 4.456 4.350 -0.029 0.000 0.301 72 T C 1.523 176.000 174.700 -0.373 0.000 1.049 72 T CA -0.257 61.421 62.100 -0.702 0.000 1.095 72 T CB 1.200 69.663 68.868 -0.676 0.000 0.976 72 T HN 0.668 nan 8.240 nan 0.000 0.539 73 V N 0.089 119.775 119.914 -0.379 0.000 2.809 73 V HA -0.018 4.085 4.120 -0.029 0.000 0.256 73 V C 2.143 178.094 176.094 -0.239 0.000 1.080 73 V CA 1.649 63.733 62.300 -0.360 0.000 1.102 73 V CB -1.427 30.058 31.823 -0.563 0.000 0.705 73 V HN 0.881 nan 8.190 nan 0.000 0.475 74 N N 1.722 120.285 118.700 -0.228 0.000 2.331 74 N HA -0.119 4.603 4.740 -0.029 0.000 0.180 74 N C 1.897 177.332 175.510 -0.126 0.000 1.019 74 N CA 1.371 54.327 53.050 -0.156 0.000 0.881 74 N CB -0.188 38.203 38.487 -0.160 0.000 0.972 74 N HN 0.763 nan 8.380 nan 0.000 0.435 75 S N -0.629 114.983 115.700 -0.148 0.000 2.470 75 S HA 0.091 4.543 4.470 -0.029 0.000 0.225 75 S C 0.730 175.287 174.600 -0.072 0.000 1.006 75 S CA -0.100 58.038 58.200 -0.102 0.000 0.934 75 S CB -0.304 62.831 63.200 -0.109 0.000 0.778 75 S HN 0.181 nan 8.310 nan 0.000 0.517 76 I N 3.295 123.814 120.570 -0.084 0.000 2.556 76 I HA 0.084 4.237 4.170 -0.029 0.000 0.284 76 I C 1.513 177.614 176.117 -0.026 0.000 1.114 76 I CA -0.152 61.120 61.300 -0.047 0.000 1.418 76 I CB 1.336 39.301 38.000 -0.057 0.000 1.394 76 I HN 0.364 nan 8.210 nan 0.000 0.552 77 S N 3.190 118.887 115.700 -0.005 0.000 2.439 77 S HA 0.081 4.534 4.470 -0.029 0.000 0.224 77 S C 0.592 175.203 174.600 0.017 0.000 1.029 77 S CA 0.259 58.460 58.200 0.002 0.000 0.946 77 S CB 0.088 63.290 63.200 0.003 0.000 0.797 77 S HN 0.746 nan 8.310 nan 0.000 0.504 78 S N -0.069 115.650 115.700 0.032 0.000 2.552 78 S HA 0.668 5.121 4.470 -0.029 0.000 0.272 78 S C -1.134 173.518 174.600 0.087 0.000 1.150 78 S CA -1.000 57.232 58.200 0.053 0.000 0.849 78 S CB 1.126 64.351 63.200 0.041 0.000 1.113 78 S HN 0.218 nan 8.310 nan 0.000 0.458 79 M N 2.243 121.915 119.600 0.120 0.000 2.720 79 M HA 0.330 4.793 4.480 -0.029 0.000 0.250 79 M C -2.814 173.625 176.300 0.232 0.000 1.280 79 M CA -1.485 53.943 55.300 0.213 0.000 0.579 79 M CB 1.746 34.454 32.600 0.180 0.000 1.469 79 M HN 0.470 nan 8.290 nan 0.000 0.416 80 P HA 0.125 nan 4.420 nan 0.000 0.271 80 P C -0.339 176.999 177.300 0.064 0.000 1.216 80 P CA 0.403 63.552 63.100 0.081 0.000 0.776 80 P CB 1.420 33.138 31.700 0.030 0.000 0.881 81 T N 0.748 115.326 114.554 0.040 0.000 2.982 81 T HA 0.547 4.879 4.350 -0.029 0.000 0.321 81 T C -1.359 173.347 174.700 0.009 0.000 1.229 81 T CA -0.399 61.700 62.100 -0.002 0.000 1.044 81 T CB 1.119 70.123 68.868 0.227 0.000 1.184 81 T HN 0.562 nan 8.240 nan 0.000 0.477 82 T N 0.949 115.473 114.554 -0.050 0.000 2.881 82 T HA 0.838 5.171 4.350 -0.029 0.000 0.290 82 T C -0.714 174.054 174.700 0.114 0.000 1.000 82 T CA -0.733 61.387 62.100 0.034 0.000 0.978 82 T CB 1.528 70.385 68.868 -0.017 0.000 0.997 82 T HN 0.999 nan 8.240 nan 0.000 0.443 83 A N 2.148 125.146 122.820 0.298 0.000 2.353 83 A HA 0.775 5.078 4.320 -0.029 0.000 0.299 83 A C -0.183 177.627 177.584 0.377 0.000 1.089 83 A CA -0.825 51.411 52.037 0.331 0.000 0.736 83 A CB 1.637 20.755 19.000 0.196 0.000 1.195 83 A HN 0.983 nan 8.150 nan 0.000 0.447 84 S N 4.622 120.511 115.700 0.315 0.000 2.640 84 S HA 0.792 5.245 4.470 -0.029 0.000 0.320 84 S C -0.731 174.034 174.600 0.275 0.000 1.097 84 S CA -0.461 57.861 58.200 0.203 0.000 1.092 84 S CB 0.181 63.450 63.200 0.114 0.000 0.988 84 S HN 1.042 nan 8.310 nan 0.000 0.470 85 W N 2.526 123.904 121.300 0.129 0.000 3.039 85 W HA 0.785 5.425 4.660 -0.034 0.000 0.354 85 W C -1.370 175.186 176.519 0.062 0.000 1.206 85 W CA -1.008 56.380 57.345 0.072 0.000 1.134 85 W CB 0.621 30.150 29.460 0.114 0.000 1.493 85 W HN 0.728 nan 8.180 nan 0.000 0.591 86 S N -0.225 115.675 115.700 0.332 0.000 2.537 86 S HA 0.615 5.068 4.470 -0.029 0.000 0.271 86 S C -2.226 172.568 174.600 0.323 0.000 1.148 86 S CA -0.707 57.606 58.200 0.188 0.000 0.868 86 S CB 2.579 65.797 63.200 0.029 0.000 1.115 86 S HN 0.564 nan 8.310 nan 0.000 0.461 87 Y N 0.684 121.144 120.300 0.267 0.000 2.409 87 Y HA 0.701 5.232 4.550 -0.032 0.000 0.343 87 Y C -0.041 175.842 175.900 -0.029 0.000 0.973 87 Y CA -0.231 57.909 58.100 0.067 0.000 1.064 87 Y CB 2.389 40.769 38.460 -0.133 0.000 1.207 87 Y HN 0.941 nan 8.280 nan 0.000 0.452 88 S N 1.583 117.410 115.700 0.212 0.000 2.595 88 S HA 0.925 5.378 4.470 -0.029 0.000 0.281 88 S C -0.443 174.159 174.600 0.004 0.000 1.117 88 S CA -0.201 58.041 58.200 0.070 0.000 0.873 88 S CB 2.019 65.219 63.200 -0.000 0.000 1.108 88 S HN 1.144 nan 8.310 nan 0.000 0.477 89 G N 0.998 109.767 108.800 -0.051 0.000 2.320 89 G HA2 0.371 4.314 3.960 -0.029 0.000 0.274 89 G HA3 0.371 4.314 3.960 -0.029 0.000 0.274 89 G C -1.325 173.525 174.900 -0.084 0.000 1.324 89 G CA -0.139 44.883 45.100 -0.130 0.000 0.957 89 G HN 1.460 nan 8.290 nan 0.000 0.481 90 S N -0.562 115.078 115.700 -0.101 0.000 2.547 90 S HA 0.610 5.063 4.470 -0.029 0.000 0.281 90 S C 0.052 174.643 174.600 -0.015 0.000 1.118 90 S CA 0.171 58.348 58.200 -0.039 0.000 0.947 90 S CB 1.830 65.011 63.200 -0.032 0.000 1.053 90 S HN 1.694 nan 8.310 nan 0.000 0.482 91 N N 0.977 119.692 118.700 0.025 0.000 2.725 91 N HA -0.136 4.587 4.740 -0.029 0.000 0.251 91 N C -0.658 174.904 175.510 0.085 0.000 1.031 91 N CA 0.766 53.848 53.050 0.054 0.000 0.720 91 N CB -1.331 37.186 38.487 0.050 0.000 0.930 91 N HN 0.829 nan 8.380 nan 0.000 0.543 92 I N 0.919 121.535 120.570 0.076 0.000 2.505 92 I HA -0.021 4.131 4.170 -0.029 0.000 0.287 92 I C 0.952 177.165 176.117 0.160 0.000 1.104 92 I CA 0.550 61.905 61.300 0.091 0.000 1.387 92 I CB 0.255 38.164 38.000 -0.150 0.000 1.404 92 I HN -0.133 nan 8.210 nan 0.000 0.528 93 R N 6.206 126.837 120.500 0.218 0.000 2.363 93 R HA 0.760 5.083 4.340 -0.029 0.000 0.297 93 R C -0.808 175.588 176.300 0.159 0.000 1.208 93 R CA -0.374 55.803 56.100 0.128 0.000 1.121 93 R CB 1.515 31.863 30.300 0.080 0.000 1.124 93 R HN 0.785 nan 8.270 nan 0.000 0.561 94 A N 2.161 125.043 122.820 0.103 0.000 2.544 94 A HA 0.429 4.732 4.320 -0.029 0.000 0.291 94 A C -1.597 175.989 177.584 0.003 0.000 1.055 94 A CA -1.049 51.030 52.037 0.069 0.000 0.651 94 A CB 1.309 20.279 19.000 -0.051 0.000 1.296 94 A HN 0.646 nan 8.150 nan 0.000 0.431 95 N N -1.077 117.550 118.700 -0.121 0.000 2.815 95 N HA 0.749 5.472 4.740 -0.029 0.000 0.315 95 N C -1.319 174.042 175.510 -0.248 0.000 1.320 95 N CA -0.747 52.160 53.050 -0.238 0.000 0.846 95 N CB 1.504 39.465 38.487 -0.875 0.000 1.344 95 N HN 0.678 nan 8.380 nan 0.000 0.593 96 V N -1.086 118.629 119.914 -0.332 0.000 2.524 96 V HA 0.877 4.980 4.120 -0.029 0.000 0.297 96 V C -0.838 174.989 176.094 -0.446 0.000 1.035 96 V CA -0.441 61.531 62.300 -0.547 0.000 0.867 96 V CB 0.404 31.666 31.823 -0.935 0.000 1.004 96 V HN 1.167 nan 8.190 nan 0.000 0.426 97 A N 3.887 126.386 122.820 -0.535 0.000 2.612 97 A HA 0.844 5.147 4.320 -0.029 0.000 0.293 97 A C -1.888 175.635 177.584 -0.101 0.000 1.075 97 A CA -0.568 51.339 52.037 -0.218 0.000 0.680 97 A CB 1.194 19.977 19.000 -0.362 0.000 1.279 97 A HN 0.580 nan 8.150 nan 0.000 0.411 98 Y N 0.567 120.972 120.300 0.175 0.000 2.301 98 Y HA 0.514 5.048 4.550 -0.027 0.000 0.325 98 Y C 0.183 176.127 175.900 0.074 0.000 1.203 98 Y CA 0.654 58.925 58.100 0.284 0.000 1.255 98 Y CB 1.227 39.846 38.460 0.265 0.000 1.232 98 Y HN 0.677 nan 8.280 nan 0.000 0.501 99 D N 2.309 122.847 120.400 0.229 0.000 2.788 99 D HA 0.457 5.080 4.640 -0.029 0.000 0.247 99 D C -1.838 174.432 176.300 -0.051 0.000 1.236 99 D CA -0.333 53.619 54.000 -0.079 0.000 0.898 99 D CB 0.976 41.589 40.800 -0.312 0.000 1.401 99 D HN 0.226 nan 8.370 nan 0.000 0.549 100 L N 3.394 124.481 121.223 -0.227 0.000 2.408 100 L HA 0.569 4.892 4.340 -0.029 0.000 0.268 100 L C -0.779 175.939 176.870 -0.253 0.000 0.986 100 L CA -0.680 54.098 54.840 -0.103 0.000 0.820 100 L CB 1.348 43.414 42.059 0.011 0.000 1.303 100 L HN 0.400 nan 8.230 nan 0.000 0.411 101 F N 0.809 120.855 119.950 0.161 0.000 2.508 101 F HA 0.669 5.179 4.527 -0.029 0.000 0.325 101 F C 0.567 176.449 175.800 0.136 0.000 1.090 101 F CA -0.540 57.535 58.000 0.125 0.000 0.945 101 F CB 2.511 41.541 39.000 0.051 0.000 1.156 101 F HN 0.479 nan 8.300 nan 0.000 0.463 102 T N 0.147 114.915 114.554 0.357 0.000 2.909 102 T HA 0.928 5.260 4.350 -0.029 0.000 0.299 102 T C -1.070 173.753 174.700 0.205 0.000 1.073 102 T CA -0.807 61.453 62.100 0.267 0.000 0.999 102 T CB 1.902 70.953 68.868 0.305 0.000 1.098 102 T HN 0.968 nan 8.240 nan 0.000 0.477 103 A N 0.833 123.737 122.820 0.141 0.000 2.572 103 A HA 0.895 5.198 4.320 -0.029 0.000 0.295 103 A C 1.001 178.702 177.584 0.195 0.000 1.072 103 A CA -0.477 51.612 52.037 0.086 0.000 0.691 103 A CB 0.923 19.817 19.000 -0.177 0.000 1.291 103 A HN 1.591 nan 8.150 nan 0.000 0.404 104 A N 0.633 123.560 122.820 0.180 0.000 2.121 104 A HA 0.040 4.343 4.320 -0.029 0.000 0.218 104 A C 0.882 178.546 177.584 0.133 0.000 1.154 104 A CA 1.664 53.821 52.037 0.200 0.000 0.679 104 A CB -0.559 18.523 19.000 0.136 0.000 0.795 104 A HN 0.921 nan 8.150 nan 0.000 0.458 105 N N 0.155 118.888 118.700 0.054 0.000 2.439 105 N HA 0.247 4.970 4.740 -0.029 0.000 0.249 105 N C -1.592 173.789 175.510 -0.215 0.000 1.003 105 N CA -2.291 50.712 53.050 -0.078 0.000 0.942 105 N CB 1.396 39.889 38.487 0.010 0.000 1.115 105 N HN -0.043 nan 8.380 nan 0.000 0.505 106 P HA -0.112 nan 4.420 nan 0.000 0.221 106 P C -0.257 176.901 177.300 -0.237 0.000 1.145 106 P CA 1.115 63.816 63.100 -0.664 0.000 0.795 106 P CB 0.359 31.448 31.700 -1.017 0.000 0.775 107 N N -1.316 117.282 118.700 -0.169 0.000 2.235 107 N HA -0.015 4.708 4.740 -0.029 0.000 0.209 107 N C 0.818 176.288 175.510 -0.066 0.000 1.122 107 N CA -0.066 52.925 53.050 -0.099 0.000 0.845 107 N CB -0.502 37.922 38.487 -0.104 0.000 1.004 107 N HN 0.328 nan 8.380 nan 0.000 0.499 108 H N 1.859 120.846 119.070 -0.138 0.000 2.836 108 H HA 0.009 4.548 4.556 -0.029 0.000 0.368 108 H C 0.312 175.524 175.328 -0.193 0.000 1.164 108 H CA 0.031 55.990 56.048 -0.149 0.000 1.425 108 H CB 1.223 30.917 29.762 -0.114 0.000 1.414 108 H HN -0.139 nan 8.280 nan 0.000 0.614 109 V N 2.520 122.334 119.914 -0.168 0.000 2.585 109 V HA 0.013 4.116 4.120 -0.029 0.000 0.296 109 V C 1.581 177.549 176.094 -0.211 0.000 1.035 109 V CA 0.220 62.337 62.300 -0.305 0.000 1.084 109 V CB 0.261 31.596 31.823 -0.814 0.000 0.953 109 V HN 0.912 nan 8.190 nan 0.000 0.483 110 T N 1.019 115.477 114.554 -0.160 0.000 3.155 110 T HA -0.114 4.219 4.350 -0.029 0.000 0.264 110 T C 1.055 175.701 174.700 -0.091 0.000 1.160 110 T CA 1.476 63.548 62.100 -0.045 0.000 1.075 110 T CB -0.775 68.131 68.868 0.063 0.000 0.921 110 T HN 1.097 nan 8.240 nan 0.000 0.533 111 Y N 1.359 121.523 120.300 -0.227 0.000 2.457 111 Y HA 0.571 5.104 4.550 -0.029 0.000 0.263 111 Y C 0.645 175.871 175.900 -1.123 0.000 1.164 111 Y CA -0.977 56.853 58.100 -0.450 0.000 1.274 111 Y CB -0.306 38.001 38.460 -0.256 0.000 1.097 111 Y HN 0.449 nan 8.280 nan 0.000 0.523 112 S N -1.420 113.635 115.700 -1.076 0.000 2.800 112 S HA 0.944 5.397 4.470 -0.029 0.000 0.293 112 S C -0.193 174.040 174.600 -0.610 0.000 1.209 112 S CA -0.367 57.245 58.200 -0.981 0.000 0.884 112 S CB 1.623 64.635 63.200 -0.312 0.000 1.244 112 S HN 1.044 nan 8.310 nan 0.000 0.540 113 G N -0.214 108.380 108.800 -0.343 0.000 2.327 113 G HA2 0.349 4.292 3.960 -0.029 0.000 0.291 113 G HA3 0.349 4.292 3.960 -0.029 0.000 0.291 113 G C -1.035 173.796 174.900 -0.114 0.000 1.290 113 G CA -0.036 44.749 45.100 -0.525 0.000 0.857 113 G HN 0.522 nan 8.290 nan 0.000 0.520 114 D N -0.852 119.526 120.400 -0.037 0.000 2.178 114 D HA 0.099 4.722 4.640 -0.029 0.000 0.202 114 D C 0.031 176.287 176.300 -0.074 0.000 0.974 114 D CA 1.692 55.700 54.000 0.014 0.000 0.841 114 D CB 0.085 40.976 40.800 0.152 0.000 0.953 114 D HN 0.269 nan 8.370 nan 0.000 0.478 115 Y N -0.632 119.783 120.300 0.192 0.000 2.553 115 Y HA 0.349 4.881 4.550 -0.029 0.000 0.347 115 Y C -0.236 175.809 175.900 0.241 0.000 1.019 115 Y CA -1.128 57.119 58.100 0.245 0.000 1.032 115 Y CB 2.012 40.706 38.460 0.389 0.000 1.284 115 Y HN -0.348 nan 8.280 nan 0.000 0.466 116 E N 2.893 123.285 120.200 0.320 0.000 2.241 116 E HA 0.425 4.758 4.350 -0.029 0.000 0.263 116 E C -2.073 174.564 176.600 0.062 0.000 0.882 116 E CA -0.741 55.704 56.400 0.076 0.000 0.769 116 E CB 1.449 31.150 29.700 0.002 0.000 1.185 116 E HN 0.558 nan 8.360 nan 0.000 0.415 117 L N 6.413 127.603 121.223 -0.055 0.000 2.287 117 L HA 0.513 4.835 4.340 -0.029 0.000 0.287 117 L C -1.279 175.524 176.870 -0.112 0.000 1.022 117 L CA -0.443 54.350 54.840 -0.079 0.000 0.814 117 L CB 1.045 42.915 42.059 -0.315 0.000 1.217 117 L HN 0.845 nan 8.230 nan 0.000 0.420 118 M N 6.600 126.209 119.600 0.014 0.000 2.393 118 M HA 0.493 4.956 4.480 -0.029 0.000 0.316 118 M C -0.886 175.501 176.300 0.145 0.000 1.087 118 M CA -0.518 54.847 55.300 0.109 0.000 0.937 118 M CB 2.629 35.400 32.600 0.285 0.000 1.668 118 M HN 0.436 nan 8.290 nan 0.000 0.438 119 I N 2.330 122.989 120.570 0.149 0.000 2.495 119 I HA 0.235 4.387 4.170 -0.029 0.000 0.277 119 I C -1.401 174.980 176.117 0.439 0.000 1.045 119 I CA -0.409 60.899 61.300 0.013 0.000 1.135 119 I CB 0.927 38.593 38.000 -0.556 0.000 1.241 119 I HN 0.620 nan 8.210 nan 0.000 0.469 120 W N 6.886 128.310 121.300 0.207 0.000 2.507 120 W HA 0.294 4.938 4.660 -0.026 0.000 0.334 120 W C 0.923 177.683 176.519 0.403 0.000 1.165 120 W CA -0.635 56.862 57.345 0.255 0.000 1.460 120 W CB 0.158 29.738 29.460 0.200 0.000 1.404 120 W HN 0.496 nan 8.180 nan 0.000 0.435 121 L N 2.824 124.385 121.223 0.564 0.000 2.341 121 L HA 0.205 4.527 4.340 -0.029 0.000 0.214 121 L C 1.335 178.585 176.870 0.633 0.000 1.115 121 L CA 0.534 55.739 54.840 0.610 0.000 0.820 121 L CB -0.430 42.056 42.059 0.712 0.000 0.944 121 L HN 0.430 nan 8.230 nan 0.000 0.452 122 G N 0.055 109.133 108.800 0.463 0.000 2.667 122 G HA2 0.519 4.461 3.960 -0.029 0.000 0.298 122 G HA3 0.519 4.461 3.960 -0.029 0.000 0.298 122 G C -1.497 173.644 174.900 0.402 0.000 1.377 122 G CA -0.342 45.060 45.100 0.503 0.000 0.964 122 G HN -0.128 nan 8.290 nan 0.000 0.493 123 K N 1.225 121.866 120.400 0.403 0.000 2.652 123 K HA 0.452 4.755 4.320 -0.029 0.000 0.249 123 K C -1.899 174.807 176.600 0.176 0.000 0.986 123 K CA -0.690 55.800 56.287 0.339 0.000 0.867 123 K CB 1.399 34.130 32.500 0.385 0.000 1.201 123 K HN 0.441 nan 8.250 nan 0.000 0.450 124 Y N 1.979 122.303 120.300 0.041 0.000 2.352 124 Y HA 0.575 5.110 4.550 -0.025 0.000 0.339 124 Y C 0.829 176.713 175.900 -0.026 0.000 0.992 124 Y CA 0.578 58.674 58.100 -0.005 0.000 1.100 124 Y CB 2.183 40.585 38.460 -0.098 0.000 1.192 124 Y HN 0.911 nan 8.280 nan 0.000 0.458 125 G N 2.628 111.468 108.800 0.066 0.000 2.698 125 G HA2 -0.225 3.717 3.960 -0.029 0.000 0.225 125 G HA3 -0.225 3.717 3.960 -0.029 0.000 0.225 125 G C -0.427 174.455 174.900 -0.030 0.000 1.345 125 G CA -0.282 44.828 45.100 0.017 0.000 0.871 125 G HN 0.786 nan 8.290 nan 0.000 0.540 126 D N -0.119 120.245 120.400 -0.061 0.000 2.413 126 D HA 0.219 4.842 4.640 -0.029 0.000 0.237 126 D C 1.484 177.696 176.300 -0.146 0.000 1.171 126 D CA 0.189 54.145 54.000 -0.074 0.000 0.839 126 D CB -0.694 40.075 40.800 -0.053 0.000 0.950 126 D HN 1.055 nan 8.370 nan 0.000 0.499 127 I N -2.399 118.032 120.570 -0.231 0.000 2.754 127 I HA 0.535 4.688 4.170 -0.029 0.000 0.285 127 I C 0.406 176.411 176.117 -0.187 0.000 1.166 127 I CA -0.635 60.398 61.300 -0.446 0.000 1.417 127 I CB 1.030 38.565 38.000 -0.775 0.000 1.382 127 I HN -0.039 nan 8.210 nan 0.000 0.588 128 G N 4.722 113.422 108.800 -0.168 0.000 2.461 128 G HA2 0.666 4.609 3.960 -0.029 0.000 0.323 128 G HA3 0.666 4.609 3.960 -0.029 0.000 0.323 128 G C -2.702 172.157 174.900 -0.069 0.000 1.229 128 G CA -1.346 43.689 45.100 -0.108 0.000 0.941 128 G HN 0.538 nan 8.290 nan 0.000 0.477 129 P HA 0.240 nan 4.420 nan 0.000 0.273 129 P C 0.228 177.378 177.300 -0.251 0.000 1.250 129 P CA -0.479 62.288 63.100 -0.556 0.000 0.793 129 P CB 0.869 31.605 31.700 -1.607 0.000 1.011 130 I N 0.291 120.800 120.570 -0.102 0.000 2.634 130 I HA 0.298 4.451 4.170 -0.029 0.000 0.284 130 I C 1.368 177.464 176.117 -0.035 0.000 1.124 130 I CA 0.781 62.063 61.300 -0.031 0.000 1.417 130 I CB -0.438 37.558 38.000 -0.007 0.000 1.396 130 I HN 0.677 nan 8.210 nan 0.000 0.571 131 G N 4.782 113.574 108.800 -0.012 0.000 2.593 131 G HA2 -0.188 3.755 3.960 -0.029 0.000 0.237 131 G HA3 -0.188 3.755 3.960 -0.029 0.000 0.237 131 G C -0.402 174.565 174.900 0.113 0.000 1.312 131 G CA -0.155 44.943 45.100 -0.003 0.000 0.896 131 G HN 0.959 nan 8.290 nan 0.000 0.574 132 S N -1.445 114.316 115.700 0.102 0.000 2.600 132 S HA 0.764 5.217 4.470 -0.029 0.000 0.300 132 S C 0.083 174.626 174.600 -0.096 0.000 1.087 132 S CA 0.593 58.842 58.200 0.081 0.000 0.965 132 S CB 1.886 65.103 63.200 0.028 0.000 1.089 132 S HN 2.107 nan 8.310 nan 0.000 0.496 133 S N -0.029 115.453 115.700 -0.363 0.000 2.560 133 S HA 0.124 4.577 4.470 -0.029 0.000 0.284 133 S C 0.486 174.896 174.600 -0.317 0.000 1.327 133 S CA -0.027 57.749 58.200 -0.705 0.000 1.055 133 S CB 0.598 63.430 63.200 -0.613 0.000 0.868 133 S HN 0.779 nan 8.310 nan 0.000 0.506 134 Q N 2.444 122.067 119.800 -0.295 0.000 2.217 134 Q HA 0.407 4.730 4.340 -0.029 0.000 0.217 134 Q C 0.638 176.573 176.000 -0.107 0.000 0.844 134 Q CA 0.706 56.435 55.803 -0.122 0.000 0.957 134 Q CB 0.538 29.242 28.738 -0.058 0.000 1.127 134 Q HN 1.119 nan 8.270 nan 0.000 0.503 135 G N -0.737 107.966 108.800 -0.161 0.000 2.610 135 G HA2 -0.201 3.742 3.960 -0.029 0.000 0.304 135 G HA3 -0.201 3.742 3.960 -0.029 0.000 0.304 135 G C -0.522 174.332 174.900 -0.078 0.000 1.309 135 G CA -0.538 44.502 45.100 -0.099 0.000 0.906 135 G HN 0.076 nan 8.290 nan 0.000 0.521 136 T N -0.047 114.488 114.554 -0.031 0.000 2.910 136 T HA 0.593 4.925 4.350 -0.029 0.000 0.293 136 T C 0.228 174.939 174.700 0.018 0.000 1.015 136 T CA 0.195 62.297 62.100 0.003 0.000 1.094 136 T CB 1.527 70.401 68.868 0.010 0.000 0.968 136 T HN 1.175 nan 8.240 nan 0.000 0.521 137 V N 2.700 122.642 119.914 0.047 0.000 3.049 137 V HA 0.499 4.602 4.120 -0.029 0.000 0.309 137 V C -1.005 175.155 176.094 0.108 0.000 1.148 137 V CA -1.163 61.143 62.300 0.009 0.000 0.990 137 V CB 2.639 34.342 31.823 -0.199 0.000 1.039 137 V HN 0.847 nan 8.190 nan 0.000 0.430 138 N N 1.186 119.921 118.700 0.059 0.000 2.354 138 N HA 0.767 5.490 4.740 -0.029 0.000 0.287 138 N C -1.180 174.357 175.510 0.046 0.000 1.016 138 N CA -0.489 52.633 53.050 0.120 0.000 0.871 138 N CB 2.255 40.785 38.487 0.073 0.000 1.299 138 N HN 0.695 nan 8.380 nan 0.000 0.482 139 V N -1.261 118.711 119.914 0.096 0.000 2.851 139 V HA 0.898 5.001 4.120 -0.029 0.000 0.307 139 V C 0.837 176.909 176.094 -0.037 0.000 1.129 139 V CA -0.555 61.638 62.300 -0.179 0.000 0.932 139 V CB 1.199 32.541 31.823 -0.801 0.000 1.024 139 V HN 0.828 nan 8.190 nan 0.000 0.426 140 G N 1.814 110.569 108.800 -0.075 0.000 2.166 140 G HA2 0.129 4.071 3.960 -0.029 0.000 0.260 140 G HA3 0.129 4.071 3.960 -0.029 0.000 0.260 140 G C 1.607 176.566 174.900 0.099 0.000 0.986 140 G CA 1.071 46.188 45.100 0.027 0.000 0.683 140 G HN 2.965 nan 8.290 nan 0.000 0.527 141 G N -1.599 107.252 108.800 0.084 0.000 2.157 141 G HA2 -0.120 3.823 3.960 -0.029 0.000 0.248 141 G HA3 -0.120 3.823 3.960 -0.029 0.000 0.248 141 G C 0.064 175.007 174.900 0.071 0.000 0.979 141 G CA 1.323 46.465 45.100 0.069 0.000 0.650 141 G HN 1.588 nan 8.290 nan 0.000 0.529 142 Q N 0.227 120.100 119.800 0.122 0.000 2.377 142 Q HA 0.691 5.014 4.340 -0.029 0.000 0.271 142 Q C -0.440 175.462 176.000 -0.164 0.000 1.077 142 Q CA -0.515 55.259 55.803 -0.049 0.000 0.820 142 Q CB 1.497 30.172 28.738 -0.105 0.000 1.347 142 Q HN 0.173 nan 8.270 nan 0.000 0.444 143 S N 2.365 117.889 115.700 -0.294 0.000 2.513 143 S HA 0.501 4.954 4.470 -0.029 0.000 0.276 143 S C -1.466 172.920 174.600 -0.356 0.000 1.254 143 S CA -0.390 57.703 58.200 -0.177 0.000 1.053 143 S CB 0.240 63.386 63.200 -0.090 0.000 0.958 143 S HN 0.422 nan 8.310 nan 0.000 0.491 144 W N 0.383 121.739 121.300 0.094 0.000 2.950 144 W HA 0.404 5.046 4.660 -0.030 0.000 0.340 144 W C -0.377 176.174 176.519 0.053 0.000 1.139 144 W CA -0.868 56.562 57.345 0.142 0.000 1.188 144 W CB 0.830 30.476 29.460 0.309 0.000 1.426 144 W HN 0.261 nan 8.180 nan 0.000 0.531 145 T N 3.607 118.325 114.554 0.274 0.000 2.811 145 T HA 0.292 4.625 4.350 -0.029 0.000 0.309 145 T C -0.647 174.074 174.700 0.035 0.000 1.005 145 T CA -0.404 61.747 62.100 0.086 0.000 0.955 145 T CB -0.120 68.799 68.868 0.085 0.000 0.970 145 T HN 0.248 nan 8.240 nan 0.000 0.496 146 L N 5.508 126.650 121.223 -0.135 0.000 2.360 146 L HA 0.420 4.743 4.340 -0.029 0.000 0.276 146 L C -1.192 175.523 176.870 -0.260 0.000 1.121 146 L CA -0.128 54.529 54.840 -0.305 0.000 0.845 146 L CB -0.168 41.609 42.059 -0.471 0.000 1.143 146 L HN 0.485 nan 8.230 nan 0.000 0.452 147 Y N 4.897 125.067 120.300 -0.217 0.000 2.446 147 Y HA 0.508 5.041 4.550 -0.028 0.000 0.338 147 Y C -0.902 174.970 175.900 -0.046 0.000 1.055 147 Y CA -0.178 57.844 58.100 -0.131 0.000 1.101 147 Y CB 1.655 39.992 38.460 -0.205 0.000 1.221 147 Y HN 0.557 nan 8.280 nan 0.000 0.460 148 Y N 1.160 121.431 120.300 -0.049 0.000 2.386 148 Y HA 0.769 5.302 4.550 -0.029 0.000 0.334 148 Y C -0.538 175.277 175.900 -0.142 0.000 1.002 148 Y CA -0.986 56.977 58.100 -0.229 0.000 1.068 148 Y CB 1.682 40.004 38.460 -0.229 0.000 1.203 148 Y HN 0.688 nan 8.280 nan 0.000 0.443 149 G N 3.017 111.306 108.800 -0.851 0.000 2.548 149 G HA2 0.433 4.375 3.960 -0.029 0.000 0.301 149 G HA3 0.433 4.375 3.960 -0.029 0.000 0.301 149 G C -2.600 171.930 174.900 -0.616 0.000 1.349 149 G CA -0.789 43.946 45.100 -0.608 0.000 0.792 149 G HN 0.397 nan 8.290 nan 0.000 0.481 150 Y N -0.172 119.913 120.300 -0.357 0.000 2.446 150 Y HA 0.552 5.085 4.550 -0.029 0.000 0.345 150 Y C 0.381 176.202 175.900 -0.132 0.000 0.984 150 Y CA -0.888 57.071 58.100 -0.235 0.000 1.058 150 Y CB 2.508 40.850 38.460 -0.196 0.000 1.220 150 Y HN 0.535 nan 8.280 nan 0.000 0.455 151 N N 2.154 120.878 118.700 0.039 0.000 2.918 151 N HA 0.437 5.159 4.740 -0.029 0.000 0.270 151 N C 0.274 175.812 175.510 0.047 0.000 1.536 151 N CA 0.500 53.566 53.050 0.026 0.000 0.877 151 N CB -0.018 38.471 38.487 0.005 0.000 1.190 151 N HN 0.981 nan 8.380 nan 0.000 0.492 152 G N 1.492 110.333 108.800 0.069 0.000 2.554 152 G HA2 -0.319 3.624 3.960 -0.029 0.000 0.253 152 G HA3 -0.319 3.624 3.960 -0.029 0.000 0.253 152 G C 0.485 175.457 174.900 0.120 0.000 1.172 152 G CA 0.047 45.181 45.100 0.058 0.000 0.950 152 G HN 0.625 nan 8.290 nan 0.000 0.557 153 A N -0.075 122.802 122.820 0.094 0.000 2.275 153 A HA 0.653 4.956 4.320 -0.029 0.000 0.212 153 A C 1.208 178.849 177.584 0.095 0.000 1.201 153 A CA 1.409 53.520 52.037 0.125 0.000 0.843 153 A CB -0.155 18.884 19.000 0.065 0.000 0.873 153 A HN 1.196 nan 8.150 nan 0.000 0.492 154 M N 1.146 120.773 119.600 0.045 0.000 2.108 154 M HA 0.250 4.713 4.480 -0.029 0.000 0.354 154 M C -0.732 175.429 176.300 -0.231 0.000 1.229 154 M CA -0.200 55.062 55.300 -0.063 0.000 1.081 154 M CB 0.622 33.230 32.600 0.012 0.000 1.606 154 M HN 0.306 nan 8.290 nan 0.000 0.467 155 Q N 3.481 123.016 119.800 -0.441 0.000 2.296 155 Q HA 0.375 4.698 4.340 -0.029 0.000 0.262 155 Q C -1.158 174.684 176.000 -0.263 0.000 0.981 155 Q CA -0.366 55.054 55.803 -0.639 0.000 0.905 155 Q CB 1.437 29.848 28.738 -0.546 0.000 1.186 155 Q HN 0.580 nan 8.270 nan 0.000 0.399 156 V N 4.148 123.854 119.914 -0.347 0.000 2.378 156 V HA 0.288 4.391 4.120 -0.029 0.000 0.288 156 V C -1.062 174.937 176.094 -0.157 0.000 1.016 156 V CA -0.757 61.463 62.300 -0.135 0.000 0.840 156 V CB 0.495 32.255 31.823 -0.104 0.000 0.994 156 V HN 0.647 nan 8.190 nan 0.000 0.431 157 Y N 2.132 122.495 120.300 0.105 0.000 2.331 157 Y HA 0.534 5.067 4.550 -0.029 0.000 0.338 157 Y C 0.673 176.587 175.900 0.023 0.000 0.976 157 Y CA -0.239 57.911 58.100 0.083 0.000 1.137 157 Y CB 2.075 40.599 38.460 0.107 0.000 1.172 157 Y HN 0.568 nan 8.280 nan 0.000 0.478 158 S N 4.563 120.308 115.700 0.074 0.000 2.596 158 S HA 0.450 4.902 4.470 -0.029 0.000 0.318 158 S C -1.141 173.413 174.600 -0.076 0.000 1.097 158 S CA -0.696 57.502 58.200 -0.004 0.000 1.080 158 S CB 0.137 63.203 63.200 -0.223 0.000 0.991 158 S HN 0.374 nan 8.310 nan 0.000 0.471 159 F N 2.366 122.289 119.950 -0.045 0.000 2.390 159 F HA 0.369 4.878 4.527 -0.029 0.000 0.361 159 F C 0.144 176.060 175.800 0.193 0.000 1.124 159 F CA -0.758 57.256 58.000 0.023 0.000 1.149 159 F CB 0.760 39.616 39.000 -0.240 0.000 1.160 159 F HN 0.197 nan 8.300 nan 0.000 0.501 160 V N 4.121 124.269 119.914 0.391 0.000 2.370 160 V HA 0.595 4.698 4.120 -0.029 0.000 0.279 160 V C 0.458 176.876 176.094 0.541 0.000 1.029 160 V CA -1.194 61.333 62.300 0.378 0.000 0.870 160 V CB 0.939 32.767 31.823 0.010 0.000 0.984 160 V HN 0.861 nan 8.190 nan 0.000 0.451 161 A N 3.978 127.142 122.820 0.572 0.000 2.483 161 A HA 0.217 4.520 4.320 -0.029 0.000 0.238 161 A C 0.774 178.410 177.584 0.086 0.000 1.070 161 A CA 0.019 52.119 52.037 0.105 0.000 0.770 161 A CB 0.110 19.134 19.000 0.038 0.000 1.008 161 A HN 0.897 nan 8.150 nan 0.000 0.497 162 Q N 0.072 119.847 119.800 -0.042 0.000 2.247 162 Q HA 0.164 4.486 4.340 -0.029 0.000 0.205 162 Q C -0.832 175.167 176.000 -0.002 0.000 0.896 162 Q CA 0.385 56.188 55.803 -0.002 0.000 0.950 162 Q CB 0.325 29.046 28.738 -0.028 0.000 1.054 162 Q HN 0.756 nan 8.270 nan 0.000 0.482 163 T N -0.003 114.560 114.554 0.014 0.000 3.225 163 T HA 0.113 4.446 4.350 -0.029 0.000 0.356 163 T C -0.953 173.809 174.700 0.104 0.000 1.460 163 T CA -0.986 61.134 62.100 0.032 0.000 1.126 163 T CB 1.035 69.903 68.868 -0.001 0.000 1.321 163 T HN 0.076 nan 8.240 nan 0.000 0.478 164 N N 2.509 121.296 118.700 0.145 0.000 2.434 164 N HA 0.076 4.799 4.740 -0.029 0.000 0.268 164 N C -0.257 175.389 175.510 0.227 0.000 1.256 164 N CA 0.456 53.686 53.050 0.301 0.000 0.914 164 N CB 0.567 39.250 38.487 0.326 0.000 1.088 164 N HN 0.502 nan 8.380 nan 0.000 0.478 165 T N 1.033 115.799 114.554 0.354 0.000 3.151 165 T HA 0.093 4.425 4.350 -0.029 0.000 0.332 165 T C 1.687 176.537 174.700 0.249 0.000 1.245 165 T CA -0.573 61.692 62.100 0.276 0.000 1.019 165 T CB 0.086 69.156 68.868 0.336 0.000 1.109 165 T HN 0.501 nan 8.240 nan 0.000 0.621 166 T N -0.421 114.002 114.554 -0.217 0.000 3.055 166 T HA 0.030 4.363 4.350 -0.029 0.000 0.265 166 T C 0.739 175.218 174.700 -0.368 0.000 1.111 166 T CA 0.294 61.875 62.100 -0.865 0.000 1.118 166 T CB -0.104 68.268 68.868 -0.827 0.000 0.909 166 T HN 0.318 nan 8.240 nan 0.000 0.501 167 N N 0.853 119.539 118.700 -0.024 0.000 2.716 167 N HA 0.365 5.088 4.740 -0.029 0.000 0.253 167 N C -1.939 173.718 175.510 0.245 0.000 1.170 167 N CA -0.730 52.373 53.050 0.088 0.000 0.807 167 N CB 0.733 39.236 38.487 0.027 0.000 1.183 167 N HN 0.343 nan 8.380 nan 0.000 0.524 168 Y N 1.581 122.009 120.300 0.213 0.000 2.387 168 Y HA 0.690 5.222 4.550 -0.029 0.000 0.330 168 Y C -0.429 175.597 175.900 0.210 0.000 1.133 168 Y CA -0.790 57.473 58.100 0.270 0.000 1.152 168 Y CB 1.592 40.318 38.460 0.442 0.000 1.215 168 Y HN 0.276 nan 8.280 nan 0.000 0.466 169 S N 3.642 118.969 115.700 -0.622 0.000 2.706 169 S HA 0.775 5.228 4.470 -0.029 0.000 0.270 169 S C -0.827 173.343 174.600 -0.717 0.000 1.163 169 S CA 0.220 58.128 58.200 -0.487 0.000 1.042 169 S CB 0.176 63.265 63.200 -0.185 0.000 1.079 169 S HN 1.313 nan 8.310 nan 0.000 0.474 170 G N 1.986 110.433 108.800 -0.588 0.000 2.619 170 G HA2 0.530 4.472 3.960 -0.029 0.000 0.305 170 G HA3 0.530 4.472 3.960 -0.029 0.000 0.305 170 G C -2.256 172.633 174.900 -0.019 0.000 1.330 170 G CA -0.462 44.480 45.100 -0.264 0.000 0.789 170 G HN 0.530 nan 8.290 nan 0.000 0.487 171 D N -0.212 120.238 120.400 0.084 0.000 2.542 171 D HA 0.334 4.957 4.640 -0.029 0.000 0.252 171 D C 1.275 177.669 176.300 0.158 0.000 1.222 171 D CA -0.518 53.544 54.000 0.103 0.000 0.895 171 D CB 2.077 42.912 40.800 0.058 0.000 1.207 171 D HN 0.053 nan 8.370 nan 0.000 0.558 172 V N 4.237 124.229 119.914 0.130 0.000 2.688 172 V HA -0.222 3.881 4.120 -0.029 0.000 0.256 172 V C 2.349 178.516 176.094 0.122 0.000 1.084 172 V CA 1.395 63.720 62.300 0.042 0.000 1.103 172 V CB -0.414 31.279 31.823 -0.216 0.000 0.688 172 V HN 0.433 nan 8.190 nan 0.000 0.480 173 K N 1.263 121.757 120.400 0.157 0.000 2.152 173 K HA -0.161 4.142 4.320 -0.029 0.000 0.206 173 K C 1.813 178.474 176.600 0.101 0.000 1.048 173 K CA 1.414 57.816 56.287 0.191 0.000 0.933 173 K CB -0.428 32.137 32.500 0.109 0.000 0.721 173 K HN 0.499 nan 8.250 nan 0.000 0.447 174 N N -0.189 118.510 118.700 -0.001 0.000 2.149 174 N HA -0.152 4.571 4.740 -0.029 0.000 0.188 174 N C 1.607 176.922 175.510 -0.326 0.000 1.019 174 N CA 1.356 54.304 53.050 -0.171 0.000 0.857 174 N CB -0.306 38.005 38.487 -0.293 0.000 0.997 174 N HN 0.209 nan 8.380 nan 0.000 0.426 175 F N 0.162 119.857 119.950 -0.424 0.000 2.206 175 F HA 0.039 4.550 4.527 -0.028 0.000 0.298 175 F C 2.121 177.635 175.800 -0.476 0.000 1.090 175 F CA 0.593 58.158 58.000 -0.724 0.000 1.323 175 F CB -0.759 37.524 39.000 -1.195 0.000 1.028 175 F HN -0.066 nan 8.300 nan 0.000 0.492 176 F N 0.461 120.341 119.950 -0.117 0.000 2.186 176 F HA -0.191 4.318 4.527 -0.029 0.000 0.299 176 F C 2.215 177.956 175.800 -0.098 0.000 1.090 176 F CA 0.783 58.671 58.000 -0.188 0.000 1.307 176 F CB -0.486 38.444 39.000 -0.118 0.000 1.019 176 F HN -0.064 nan 8.300 nan 0.000 0.489 177 N N -0.258 118.509 118.700 0.112 0.000 2.084 177 N HA -0.244 4.479 4.740 -0.029 0.000 0.190 177 N C 1.744 177.257 175.510 0.005 0.000 1.030 177 N CA 1.345 54.425 53.050 0.050 0.000 0.849 177 N CB -0.965 37.532 38.487 0.016 0.000 1.012 177 N HN 0.308 nan 8.380 nan 0.000 0.423 178 Y N 2.091 122.326 120.300 -0.107 0.000 2.081 178 Y HA -0.165 4.368 4.550 -0.028 0.000 0.280 178 Y C 2.299 178.159 175.900 -0.068 0.000 1.163 178 Y CA 1.515 59.564 58.100 -0.086 0.000 1.135 178 Y CB -0.518 37.886 38.460 -0.093 0.000 0.970 178 Y HN -0.022 nan 8.280 nan 0.000 0.498 179 L N -0.000 121.195 121.223 -0.046 0.000 2.012 179 L HA -0.262 4.060 4.340 -0.029 0.000 0.210 179 L C 2.826 179.625 176.870 -0.119 0.000 1.073 179 L CA 1.794 56.511 54.840 -0.205 0.000 0.748 179 L CB -0.734 41.089 42.059 -0.392 0.000 0.891 179 L HN 0.213 nan 8.230 nan 0.000 0.431 180 R N 0.565 121.070 120.500 0.008 0.000 2.080 180 R HA -0.194 4.129 4.340 -0.029 0.000 0.236 180 R C 1.728 177.989 176.300 -0.064 0.000 1.137 180 R CA 2.269 58.396 56.100 0.045 0.000 0.943 180 R CB -0.357 29.987 30.300 0.074 0.000 0.846 180 R HN 0.356 nan 8.270 nan 0.000 0.431 181 D N -0.010 120.314 120.400 -0.127 0.000 2.149 181 D HA -0.076 4.547 4.640 -0.029 0.000 0.201 181 D C 1.288 177.451 176.300 -0.227 0.000 0.972 181 D CA 1.002 54.906 54.000 -0.159 0.000 0.835 181 D CB -0.153 40.551 40.800 -0.160 0.000 0.966 181 D HN 0.351 nan 8.370 nan 0.000 0.476 182 N N -0.286 118.185 118.700 -0.382 0.000 2.348 182 N HA 0.020 4.742 4.740 -0.029 0.000 0.183 182 N C 0.847 176.208 175.510 -0.249 0.000 1.094 182 N CA 0.252 53.065 53.050 -0.395 0.000 0.885 182 N CB 0.717 38.738 38.487 -0.776 0.000 1.065 182 N HN -0.053 nan 8.380 nan 0.000 0.472 183 K N 0.079 120.350 120.400 -0.216 0.000 2.438 183 K HA 0.294 4.597 4.320 -0.029 0.000 0.205 183 K C 0.501 177.098 176.600 -0.005 0.000 1.033 183 K CA -0.100 56.123 56.287 -0.108 0.000 1.089 183 K CB 0.451 32.841 32.500 -0.183 0.000 0.857 183 K HN 0.143 nan 8.250 nan 0.000 0.522 184 G N 0.988 109.778 108.800 -0.016 0.000 2.168 184 G HA2 -0.365 3.577 3.960 -0.029 0.000 0.257 184 G HA3 -0.365 3.577 3.960 -0.029 0.000 0.257 184 G C -0.238 174.697 174.900 0.057 0.000 0.997 184 G CA 0.363 45.475 45.100 0.020 0.000 0.708 184 G HN 0.402 nan 8.290 nan 0.000 0.520 185 Y N 1.084 121.329 120.300 -0.092 0.000 2.650 185 Y HA 0.302 4.835 4.550 -0.028 0.000 0.331 185 Y C 0.753 176.575 175.900 -0.131 0.000 1.165 185 Y CA -0.497 57.510 58.100 -0.156 0.000 1.473 185 Y CB 0.383 38.704 38.460 -0.231 0.000 1.224 185 Y HN 0.207 nan 8.280 nan 0.000 0.533 186 N N 5.289 123.629 118.700 -0.600 0.000 2.671 186 N HA 0.161 4.884 4.740 -0.029 0.000 0.274 186 N C 0.613 175.716 175.510 -0.678 0.000 1.188 186 N CA 0.546 53.315 53.050 -0.468 0.000 1.065 186 N CB 0.218 38.540 38.487 -0.275 0.000 1.415 186 N HN 0.752 nan 8.380 nan 0.000 0.511 187 A N 2.659 125.187 122.820 -0.485 0.000 2.070 187 A HA -0.030 4.273 4.320 -0.029 0.000 0.220 187 A C 2.068 179.473 177.584 -0.298 0.000 1.159 187 A CA 1.471 53.301 52.037 -0.344 0.000 0.656 187 A CB -0.502 18.441 19.000 -0.094 0.000 0.800 187 A HN 0.649 nan 8.150 nan 0.000 0.453 188 A N -1.025 121.645 122.820 -0.252 0.000 1.970 188 A HA 0.302 4.605 4.320 -0.029 0.000 0.216 188 A C 2.015 179.453 177.584 -0.243 0.000 1.170 188 A CA 1.429 53.340 52.037 -0.211 0.000 0.645 188 A CB -0.542 18.372 19.000 -0.143 0.000 0.816 188 A HN 0.760 nan 8.150 nan 0.000 0.447 189 G N -1.606 107.052 108.800 -0.237 0.000 3.324 189 G HA2 0.312 4.255 3.960 -0.029 0.000 0.251 189 G HA3 0.312 4.255 3.960 -0.029 0.000 0.251 189 G C 0.218 175.038 174.900 -0.133 0.000 1.072 189 G CA -0.179 44.826 45.100 -0.159 0.000 0.787 189 G HN 0.283 nan 8.290 nan 0.000 0.537 190 Q N 0.507 120.143 119.800 -0.273 0.000 2.293 190 Q HA 0.418 4.741 4.340 -0.029 0.000 0.261 190 Q C -1.414 174.469 176.000 -0.195 0.000 0.960 190 Q CA -0.545 55.174 55.803 -0.140 0.000 0.882 190 Q CB 1.965 30.547 28.738 -0.260 0.000 1.275 190 Q HN 0.335 nan 8.270 nan 0.000 0.445 191 Y N -0.036 120.232 120.300 -0.053 0.000 2.360 191 Y HA 0.274 4.806 4.550 -0.029 0.000 0.337 191 Y C 0.382 176.268 175.900 -0.023 0.000 1.039 191 Y CA -0.968 57.105 58.100 -0.046 0.000 1.109 191 Y CB 1.303 39.755 38.460 -0.013 0.000 1.201 191 Y HN 0.209 nan 8.280 nan 0.000 0.458 192 V N 5.579 125.541 119.914 0.080 0.000 2.415 192 V HA -0.007 4.096 4.120 -0.029 0.000 0.267 192 V C 0.993 177.182 176.094 0.158 0.000 1.042 192 V CA 0.287 62.636 62.300 0.081 0.000 1.000 192 V CB -0.171 31.660 31.823 0.013 0.000 1.015 192 V HN 0.835 nan 8.190 nan 0.000 0.478 193 L N 3.624 124.961 121.223 0.190 0.000 2.209 193 L HA 0.129 4.452 4.340 -0.029 0.000 0.207 193 L C 1.009 178.012 176.870 0.223 0.000 1.094 193 L CA 0.753 55.702 54.840 0.183 0.000 0.790 193 L CB 0.007 42.160 42.059 0.156 0.000 0.932 193 L HN 0.818 nan 8.230 nan 0.000 0.447 194 S N -2.304 113.569 115.700 0.288 0.000 2.570 194 S HA 0.412 4.865 4.470 -0.029 0.000 0.270 194 S C -1.338 173.487 174.600 0.375 0.000 1.149 194 S CA -0.623 57.775 58.200 0.329 0.000 0.837 194 S CB 1.840 65.279 63.200 0.398 0.000 1.124 194 S HN 0.130 nan 8.310 nan 0.000 0.465 195 Y N 1.336 121.799 120.300 0.272 0.000 2.445 195 Y HA 0.412 4.945 4.550 -0.028 0.000 0.332 195 Y C -0.694 175.458 175.900 0.422 0.000 1.037 195 Y CA -0.532 57.775 58.100 0.346 0.000 1.296 195 Y CB 0.905 39.557 38.460 0.321 0.000 1.099 195 Y HN 0.814 nan 8.280 nan 0.000 0.496 196 Q N 3.808 123.995 119.800 0.646 0.000 2.416 196 Q HA 0.541 4.864 4.340 -0.029 0.000 0.279 196 Q C -1.913 174.238 176.000 0.251 0.000 1.101 196 Q CA -1.123 54.887 55.803 0.346 0.000 0.830 196 Q CB 3.485 32.424 28.738 0.334 0.000 1.402 196 Q HN 0.587 nan 8.270 nan 0.000 0.445 197 F N -0.349 119.332 119.950 -0.449 0.000 2.605 197 F HA 0.688 5.197 4.527 -0.030 0.000 0.320 197 F C -0.602 174.891 175.800 -0.510 0.000 1.159 197 F CA -0.011 57.595 58.000 -0.656 0.000 0.999 197 F CB 1.563 39.680 39.000 -1.472 0.000 1.258 197 F HN 0.606 nan 8.300 nan 0.000 0.464 198 G N 2.079 110.285 108.800 -0.991 0.000 2.510 198 G HA2 0.486 4.428 3.960 -0.029 0.000 0.277 198 G HA3 0.486 4.428 3.960 -0.029 0.000 0.277 198 G C -1.633 172.912 174.900 -0.592 0.000 1.223 198 G CA -0.172 44.464 45.100 -0.774 0.000 0.887 198 G HN 0.693 nan 8.290 nan 0.000 0.485 199 T N -0.047 114.301 114.554 -0.343 0.000 2.886 199 T HA 0.599 4.932 4.350 -0.029 0.000 0.292 199 T C -1.420 173.209 174.700 -0.118 0.000 1.012 199 T CA -0.372 61.602 62.100 -0.210 0.000 0.982 199 T CB 1.735 70.534 68.868 -0.115 0.000 1.018 199 T HN 0.341 nan 8.240 nan 0.000 0.451 200 E N 5.711 125.795 120.200 -0.194 0.000 2.063 200 E HA 0.338 4.671 4.350 -0.029 0.000 0.265 200 E C -2.425 173.920 176.600 -0.425 0.000 0.919 200 E CA -1.969 54.253 56.400 -0.297 0.000 0.756 200 E CB 1.522 31.036 29.700 -0.311 0.000 1.120 200 E HN 0.472 nan 8.360 nan 0.000 0.414 201 P HA 0.204 nan 4.420 nan 0.000 0.290 201 P C -0.595 176.238 177.300 -0.778 0.000 1.275 201 P CA -0.372 62.223 63.100 -0.841 0.000 0.841 201 P CB 1.124 31.765 31.700 -1.766 0.000 1.042 202 F N -0.007 119.667 119.950 -0.459 0.000 2.485 202 F HA 0.198 4.707 4.527 -0.031 0.000 0.274 202 F C 1.536 177.246 175.800 -0.150 0.000 0.963 202 F CA 1.058 58.884 58.000 -0.291 0.000 1.169 202 F CB -0.539 38.370 39.000 -0.151 0.000 1.145 202 F HN 0.292 nan 8.300 nan 0.000 0.682 203 T N -2.013 112.676 114.554 0.226 0.000 2.841 203 T HA 0.721 5.054 4.350 -0.029 0.000 0.296 203 T C -0.075 174.866 174.700 0.401 0.000 1.166 203 T CA -0.422 61.843 62.100 0.274 0.000 1.007 203 T CB 1.571 70.553 68.868 0.191 0.000 1.253 203 T HN 0.969 nan 8.240 nan 0.000 0.511 204 G N 0.747 109.760 108.800 0.356 0.000 2.472 204 G HA2 0.339 4.282 3.960 -0.029 0.000 0.205 204 G HA3 0.339 4.282 3.960 -0.029 0.000 0.205 204 G C -0.362 174.650 174.900 0.187 0.000 1.270 204 G CA 0.027 45.282 45.100 0.260 0.000 0.974 204 G HN 2.253 nan 8.290 nan 0.000 0.542 205 S N -0.740 114.868 115.700 -0.153 0.000 2.557 205 S HA 0.959 5.411 4.470 -0.029 0.000 0.291 205 S C -0.026 174.043 174.600 -0.886 0.000 1.116 205 S CA 0.692 58.590 58.200 -0.502 0.000 0.992 205 S CB 1.833 64.879 63.200 -0.257 0.000 1.028 205 S HN 2.601 nan 8.310 nan 0.000 0.484 206 G N 0.620 108.489 108.800 -1.553 0.000 2.660 206 G HA2 0.662 4.605 3.960 -0.029 0.000 0.290 206 G HA3 0.662 4.605 3.960 -0.029 0.000 0.290 206 G C -1.566 172.843 174.900 -0.819 0.000 1.432 206 G CA -0.732 43.714 45.100 -1.089 0.000 0.807 206 G HN 0.775 nan 8.290 nan 0.000 0.485 207 T N 0.848 115.231 114.554 -0.285 0.000 2.949 207 T HA 0.398 4.731 4.350 -0.029 0.000 0.300 207 T C -1.086 173.373 174.700 -0.402 0.000 0.988 207 T CA -0.334 61.616 62.100 -0.250 0.000 0.993 207 T CB 1.398 70.164 68.868 -0.169 0.000 0.984 207 T HN 0.568 nan 8.240 nan 0.000 0.442 208 L N 4.348 125.245 121.223 -0.543 0.000 2.255 208 L HA 0.587 4.910 4.340 -0.029 0.000 0.289 208 L C -0.207 176.387 176.870 -0.461 0.000 1.046 208 L CA -0.420 53.917 54.840 -0.838 0.000 0.816 208 L CB 0.374 41.899 42.059 -0.890 0.000 1.197 208 L HN 0.509 nan 8.230 nan 0.000 0.427 209 N N 3.800 122.321 118.700 -0.297 0.000 2.439 209 N HA 0.314 5.036 4.740 -0.029 0.000 0.249 209 N C -1.203 174.211 175.510 -0.160 0.000 1.003 209 N CA -0.431 52.503 53.050 -0.195 0.000 0.942 209 N CB 1.176 39.588 38.487 -0.126 0.000 1.115 209 N HN 0.392 nan 8.380 nan 0.000 0.505 210 V N 4.303 124.016 119.914 -0.336 0.000 2.258 210 V HA 0.285 4.388 4.120 -0.029 0.000 0.258 210 V C 1.448 177.519 176.094 -0.038 0.000 1.121 210 V CA -0.288 61.879 62.300 -0.221 0.000 0.942 210 V CB -0.181 31.233 31.823 -0.682 0.000 1.170 210 V HN 0.883 nan 8.190 nan 0.000 0.487 211 A N 3.374 126.225 122.820 0.052 0.000 1.917 211 A HA -0.064 4.238 4.320 -0.029 0.000 0.219 211 A C 1.272 178.917 177.584 0.100 0.000 1.182 211 A CA 1.990 54.065 52.037 0.062 0.000 0.633 211 A CB -0.012 19.020 19.000 0.053 0.000 0.819 211 A HN 0.794 nan 8.150 nan 0.000 0.448 212 S N -3.528 112.263 115.700 0.152 0.000 2.543 212 S HA 0.469 4.922 4.470 -0.029 0.000 0.273 212 S C -2.177 172.592 174.600 0.281 0.000 1.152 212 S CA -0.412 57.892 58.200 0.174 0.000 0.910 212 S CB 0.955 64.212 63.200 0.095 0.000 1.105 212 S HN 0.690 nan 8.310 nan 0.000 0.465 213 W N 4.324 125.675 121.300 0.084 0.000 2.968 213 W HA 0.608 5.251 4.660 -0.029 0.000 0.337 213 W C -0.879 175.700 176.519 0.101 0.000 1.060 213 W CA -0.182 57.213 57.345 0.083 0.000 1.240 213 W CB 1.605 31.181 29.460 0.193 0.000 1.370 213 W HN 0.792 nan 8.180 nan 0.000 0.459 214 T N 2.277 116.451 114.554 -0.632 0.000 2.900 214 T HA 0.940 5.273 4.350 -0.029 0.000 0.295 214 T C -0.840 173.335 174.700 -0.875 0.000 1.044 214 T CA -0.601 61.184 62.100 -0.526 0.000 0.995 214 T CB 1.819 70.554 68.868 -0.222 0.000 1.072 214 T HN 1.216 nan 8.240 nan 0.000 0.473 215 A N 1.464 123.875 122.820 -0.681 0.000 2.594 215 A HA 0.895 5.198 4.320 -0.029 0.000 0.296 215 A C -0.497 176.844 177.584 -0.406 0.000 1.061 215 A CA -0.520 51.079 52.037 -0.729 0.000 0.689 215 A CB 1.191 19.319 19.000 -1.454 0.000 1.280 215 A HN 2.055 nan 8.150 nan 0.000 0.406 216 S N 0.122 115.720 115.700 -0.170 0.000 2.565 216 S HA 0.781 5.233 4.470 -0.029 0.000 0.269 216 S C -1.238 173.450 174.600 0.146 0.000 1.153 216 S CA -0.638 57.550 58.200 -0.019 0.000 0.835 216 S CB 0.977 64.170 63.200 -0.011 0.000 1.122 216 S HN 0.899 nan 8.310 nan 0.000 0.462 217 I N 2.508 123.158 120.570 0.133 0.000 2.411 217 I HA 0.419 4.571 4.170 -0.029 0.000 0.284 217 I C -0.524 175.641 176.117 0.079 0.000 1.012 217 I CA -0.675 60.712 61.300 0.144 0.000 1.119 217 I CB 1.362 39.455 38.000 0.156 0.000 1.261 217 I HN 0.595 nan 8.210 nan 0.000 0.448 218 N N 0.000 118.739 118.700 0.065 0.000 1.763 218 N HA 0.000 4.723 4.740 -0.029 0.000 0.220 218 N CA 0.000 53.074 53.050 0.040 0.000 0.885 218 N CB 0.000 38.508 38.487 0.035 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667