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_A 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 0.000 174.851 174.700 0.251 0.000 1.109 2 T CA 0.000 62.141 62.100 0.068 0.000 1.349 2 T CB 0.000 68.885 68.868 0.029 0.000 0.612 3 S N -0.365 115.513 115.700 0.298 0.000 2.558 3 S HA 0.492 4.962 4.470 -0.001 0.000 0.277 3 S C -0.439 174.232 174.600 0.118 0.000 1.143 3 S CA -0.602 57.725 58.200 0.211 0.000 0.865 3 S CB 0.798 64.154 63.200 0.259 0.000 1.102 3 S HN 0.920 nan 8.310 nan 0.000 0.454 4 c N 1.776 120.419 118.600 0.071 0.000 3.336 4 c HA 0.383 4.952 4.570 -0.001 0.000 0.291 4 c C 0.160 174.267 174.090 0.029 0.000 1.363 4 c CA -0.670 55.699 56.329 0.066 0.000 1.737 4 c CB -1.179 41.361 42.510 0.050 0.000 2.274 4 c HN 0.764 nan 8.230 nan 0.000 0.663 5 D N 1.698 122.105 120.400 0.012 0.000 2.488 5 D HA -0.055 4.584 4.640 -0.001 0.000 0.238 5 D C 1.165 177.422 176.300 -0.071 0.000 1.138 5 D CA 0.515 54.511 54.000 -0.005 0.000 0.873 5 D CB 0.532 41.342 40.800 0.016 0.000 1.183 5 D HN 0.448 nan 8.370 nan 0.000 0.458 6 Q N 1.926 121.656 119.800 -0.118 0.000 2.118 6 Q HA -0.210 4.130 4.340 -0.001 0.000 0.211 6 Q C 0.411 176.031 176.000 -0.633 0.000 0.998 6 Q CA 1.793 57.365 55.803 -0.385 0.000 0.872 6 Q CB 0.027 28.508 28.738 -0.428 0.000 0.925 6 Q HN 0.661 nan 8.270 nan 0.000 0.414 7 W N -0.004 121.278 121.300 -0.031 0.000 2.693 7 W HA 0.561 5.220 4.660 -0.001 0.000 0.415 7 W C -0.221 176.227 176.519 -0.117 0.000 0.932 7 W CA -0.491 56.817 57.345 -0.060 0.000 2.200 7 W CB 0.208 29.639 29.460 -0.048 0.000 1.188 7 W HN 0.089 nan 8.180 nan 0.000 0.665 8 A N 1.475 124.266 122.820 -0.049 0.000 2.498 8 A HA 0.532 4.852 4.320 -0.001 0.000 0.239 8 A C 0.609 177.962 177.584 -0.385 0.000 1.068 8 A CA 0.688 52.592 52.037 -0.222 0.000 0.766 8 A CB 0.079 18.895 19.000 -0.306 0.000 1.003 8 A HN 0.207 nan 8.150 nan 0.000 0.497 9 T N -0.729 113.536 114.554 -0.481 0.000 2.933 9 T HA 0.684 5.034 4.350 -0.001 0.000 0.305 9 T C -0.845 173.567 174.700 -0.481 0.000 1.092 9 T CA -0.459 61.377 62.100 -0.441 0.000 1.008 9 T CB 0.909 69.691 68.868 -0.145 0.000 1.102 9 T HN 0.385 nan 8.240 nan 0.000 0.469 10 F N 1.949 121.887 119.950 -0.019 0.000 2.499 10 F HA 0.576 5.102 4.527 -0.001 0.000 0.333 10 F C 0.768 176.570 175.800 0.002 0.000 1.138 10 F CA -0.888 57.108 58.000 -0.007 0.000 0.945 10 F CB 2.429 41.418 39.000 -0.018 0.000 1.181 10 F HN 0.895 nan 8.300 nan 0.000 0.435 11 T N 0.208 114.880 114.554 0.196 0.000 2.908 11 T HA 0.949 5.299 4.350 -0.001 0.000 0.290 11 T C -0.357 174.424 174.700 0.135 0.000 1.034 11 T CA -0.954 61.230 62.100 0.140 0.000 1.010 11 T CB 2.049 70.977 68.868 0.100 0.000 1.068 11 T HN 1.044 nan 8.240 nan 0.000 0.481 12 G N 0.793 109.678 108.800 0.141 0.000 2.405 12 G HA2 0.394 4.353 3.960 -0.001 0.000 0.303 12 G HA3 0.394 4.353 3.960 -0.001 0.000 0.303 12 G C -0.501 174.495 174.900 0.160 0.000 1.644 12 G CA -0.633 44.543 45.100 0.125 0.000 0.899 12 G HN 1.044 nan 8.290 nan 0.000 0.667 13 N N -0.516 118.265 118.700 0.135 0.000 2.735 13 N HA -0.171 4.569 4.740 -0.001 0.000 0.248 13 N C 1.476 177.125 175.510 0.232 0.000 1.083 13 N CA 1.719 54.864 53.050 0.160 0.000 0.703 13 N CB -0.608 37.968 38.487 0.149 0.000 1.005 13 N HN 2.353 nan 8.380 nan 0.000 0.550 14 G N -2.095 106.800 108.800 0.158 0.000 2.162 14 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.260 14 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.260 14 G C -0.336 174.549 174.900 -0.025 0.000 0.976 14 G CA 0.649 45.789 45.100 0.067 0.000 0.655 14 G HN 0.498 nan 8.290 nan 0.000 0.533 15 Y N -0.350 120.003 120.300 0.088 0.000 2.536 15 Y HA 0.700 5.249 4.550 -0.001 0.000 0.347 15 Y C 0.408 176.355 175.900 0.077 0.000 1.000 15 Y CA -0.535 57.633 58.100 0.113 0.000 1.051 15 Y CB 2.514 41.058 38.460 0.139 0.000 1.259 15 Y HN 0.070 nan 8.280 nan 0.000 0.468 16 T N 2.200 116.871 114.554 0.194 0.000 2.928 16 T HA 0.498 4.848 4.350 -0.001 0.000 0.296 16 T C -1.344 173.317 174.700 -0.064 0.000 1.000 16 T CA -0.618 61.526 62.100 0.074 0.000 0.989 16 T CB 1.269 70.164 68.868 0.044 0.000 1.005 16 T HN 0.282 nan 8.240 nan 0.000 0.442 17 V N 3.366 123.208 119.914 -0.120 0.000 2.398 17 V HA 0.638 4.758 4.120 -0.001 0.000 0.286 17 V C -0.172 175.729 176.094 -0.323 0.000 1.026 17 V CA -0.468 61.612 62.300 -0.367 0.000 0.868 17 V CB 1.719 33.370 31.823 -0.288 0.000 0.982 17 V HN 1.002 nan 8.190 nan 0.000 0.443 18 S N 3.296 118.760 115.700 -0.392 0.000 2.526 18 S HA 0.375 4.845 4.470 -0.001 0.000 0.293 18 S C 0.803 175.246 174.600 -0.262 0.000 1.092 18 S CA -0.701 57.330 58.200 -0.282 0.000 0.980 18 S CB 1.754 64.865 63.200 -0.148 0.000 1.048 18 S HN 0.804 nan 8.310 nan 0.000 0.483 19 N N 2.047 120.618 118.700 -0.215 0.000 2.135 19 N HA -0.065 4.675 4.740 -0.001 0.000 0.186 19 N C 0.380 175.785 175.510 -0.176 0.000 1.027 19 N CA 0.375 53.329 53.050 -0.160 0.000 0.849 19 N CB -0.126 38.270 38.487 -0.152 0.000 1.002 19 N HN 0.861 nan 8.380 nan 0.000 0.425 20 N N 0.173 118.764 118.700 -0.182 0.000 2.688 20 N HA -0.174 4.565 4.740 -0.001 0.000 0.258 20 N C -1.208 174.106 175.510 -0.326 0.000 1.016 20 N CA -0.354 52.598 53.050 -0.163 0.000 0.747 20 N CB -0.503 38.027 38.487 0.072 0.000 0.895 20 N HN 0.113 nan 8.380 nan 0.000 0.543 21 L N 2.739 123.593 121.223 -0.615 0.000 2.583 21 L HA 0.115 4.455 4.340 -0.001 0.000 0.239 21 L C 1.553 178.010 176.870 -0.689 0.000 1.347 21 L CA -0.065 54.432 54.840 -0.570 0.000 1.246 21 L CB -1.288 40.550 42.059 -0.368 0.000 1.496 21 L HN 0.430 nan 8.230 nan 0.000 0.413 22 W N -0.256 120.717 121.300 -0.544 0.000 2.465 22 W HA 0.079 4.739 4.660 -0.001 0.000 0.268 22 W C 0.756 177.154 176.519 -0.202 0.000 1.242 22 W CA 0.642 57.830 57.345 -0.261 0.000 1.248 22 W CB -0.345 29.131 29.460 0.027 0.000 1.118 22 W HN 0.514 nan 8.180 nan 0.000 0.587 23 G N 0.156 108.345 108.800 -1.019 0.000 3.605 23 G HA2 0.327 4.287 3.960 -0.001 0.000 0.277 23 G HA3 0.327 4.287 3.960 -0.001 0.000 0.277 23 G C 1.428 175.854 174.900 -0.789 0.000 1.093 23 G CA 0.246 44.749 45.100 -0.994 0.000 0.821 23 G HN 0.252 nan 8.290 nan 0.000 0.532 24 A N 0.643 123.094 122.820 -0.614 0.000 2.024 24 A HA -0.020 4.300 4.320 -0.001 0.000 0.220 24 A C 2.530 179.979 177.584 -0.225 0.000 1.164 24 A CA 2.066 53.827 52.037 -0.461 0.000 0.643 24 A CB -0.292 18.634 19.000 -0.123 0.000 0.806 24 A HN 0.307 nan 8.150 nan 0.000 0.451 25 S N -0.158 115.441 115.700 -0.169 0.000 2.419 25 S HA -0.006 4.463 4.470 -0.001 0.000 0.233 25 S C 2.054 176.597 174.600 -0.095 0.000 1.016 25 S CA 0.943 59.099 58.200 -0.073 0.000 0.974 25 S CB -0.312 62.872 63.200 -0.027 0.000 0.786 25 S HN 0.802 nan 8.310 nan 0.000 0.492 26 A N 0.810 123.511 122.820 -0.198 0.000 2.209 26 A HA 0.474 4.793 4.320 -0.001 0.000 0.212 26 A C 1.107 178.607 177.584 -0.141 0.000 1.158 26 A CA 0.970 52.897 52.037 -0.184 0.000 0.742 26 A CB -0.302 18.529 19.000 -0.282 0.000 0.790 26 A HN 0.530 nan 8.150 nan 0.000 0.472 27 G N -2.042 106.694 108.800 -0.107 0.000 2.706 27 G HA2 0.455 4.414 3.960 -0.001 0.000 0.307 27 G HA3 0.455 4.414 3.960 -0.001 0.000 0.307 27 G C -1.014 174.003 174.900 0.196 0.000 1.307 27 G CA 0.365 45.489 45.100 0.040 0.000 0.790 27 G HN 0.388 nan 8.290 nan 0.000 0.503 28 S N -1.068 114.791 115.700 0.265 0.000 2.473 28 S HA 0.829 5.298 4.470 -0.001 0.000 0.307 28 S C 0.286 175.019 174.600 0.221 0.000 1.094 28 S CA 0.859 59.194 58.200 0.224 0.000 1.070 28 S CB 0.883 64.155 63.200 0.121 0.000 1.019 28 S HN 2.334 nan 8.310 nan 0.000 0.480 29 G N 3.015 111.830 108.800 0.025 0.000 2.373 29 G HA2 0.359 4.318 3.960 -0.001 0.000 0.250 29 G HA3 0.359 4.318 3.960 -0.001 0.000 0.250 29 G C -1.434 173.022 174.900 -0.739 0.000 1.304 29 G CA -0.059 44.768 45.100 -0.454 0.000 0.948 29 G HN 1.554 nan 8.290 nan 0.000 0.474 30 F N -1.582 117.540 119.950 -1.381 0.000 2.741 30 F HA 0.871 5.398 4.527 -0.001 0.000 0.313 30 F C -0.194 175.199 175.800 -0.678 0.000 1.153 30 F CA -0.576 56.924 58.000 -0.833 0.000 0.931 30 F CB 1.478 40.253 39.000 -0.375 0.000 1.335 30 F HN 1.460 nan 8.300 nan 0.000 0.460 31 G N 0.325 109.144 108.800 0.032 0.000 2.740 31 G HA2 0.586 4.545 3.960 -0.001 0.000 0.296 31 G HA3 0.586 4.545 3.960 -0.001 0.000 0.296 31 G C -2.181 172.881 174.900 0.271 0.000 1.439 31 G CA -0.861 44.336 45.100 0.161 0.000 1.066 31 G HN 0.954 nan 8.290 nan 0.000 0.527 32 c N 0.733 119.507 118.600 0.290 0.000 2.712 32 c HA 0.853 5.422 4.570 -0.001 0.000 0.308 32 c C -0.067 174.131 174.090 0.180 0.000 1.201 32 c CA -0.802 55.656 56.329 0.215 0.000 1.554 32 c CB 1.326 43.965 42.510 0.215 0.000 2.117 32 c HN 0.693 nan 8.230 nan 0.000 0.480 33 V N 1.695 121.700 119.914 0.152 0.000 2.735 33 V HA 0.781 4.900 4.120 -0.001 0.000 0.310 33 V C -0.635 175.561 176.094 0.170 0.000 1.061 33 V CA 0.221 62.624 62.300 0.172 0.000 0.913 33 V CB 2.491 34.400 31.823 0.144 0.000 1.005 33 V HN 1.035 nan 8.190 nan 0.000 0.428 34 T N 5.746 120.298 114.554 -0.003 0.000 2.840 34 T HA 0.663 5.012 4.350 -0.001 0.000 0.287 34 T C -0.357 174.348 174.700 0.010 0.000 0.991 34 T CA -0.012 62.010 62.100 -0.130 0.000 0.964 34 T CB 1.359 69.885 68.868 -0.570 0.000 0.954 34 T HN 1.056 nan 8.240 nan 0.000 0.438 35 A N 3.525 126.373 122.820 0.046 0.000 2.260 35 A HA 0.575 4.894 4.320 -0.001 0.000 0.312 35 A C 1.132 178.733 177.584 0.028 0.000 1.321 35 A CA -0.514 51.585 52.037 0.104 0.000 0.928 35 A CB 0.128 19.175 19.000 0.078 0.000 1.158 35 A HN 0.730 nan 8.150 nan 0.000 0.542 36 V N 2.053 122.038 119.914 0.117 0.000 2.331 36 V HA 0.074 4.193 4.120 -0.001 0.000 0.242 36 V C 1.222 177.349 176.094 0.055 0.000 1.034 36 V CA 1.923 64.275 62.300 0.086 0.000 1.027 36 V CB -0.133 31.771 31.823 0.135 0.000 0.667 36 V HN 0.810 nan 8.190 nan 0.000 0.457 37 S N -1.553 114.193 115.700 0.077 0.000 2.533 37 S HA 0.594 5.064 4.470 -0.001 0.000 0.271 37 S C -0.780 173.840 174.600 0.034 0.000 1.143 37 S CA -0.607 57.619 58.200 0.042 0.000 0.891 37 S CB 1.683 64.902 63.200 0.032 0.000 1.105 37 S HN 0.188 nan 8.310 nan 0.000 0.468 38 L N 2.667 123.897 121.223 0.011 0.000 3.168 38 L HA 0.374 4.714 4.340 -0.001 0.000 0.277 38 L C 0.035 176.872 176.870 -0.055 0.000 1.245 38 L CA -0.174 54.650 54.840 -0.027 0.000 1.035 38 L CB 0.931 43.028 42.059 0.063 0.000 1.399 38 L HN 0.424 nan 8.230 nan 0.000 0.580 39 S N 0.781 116.456 115.700 -0.041 0.000 2.430 39 S HA 0.435 4.905 4.470 -0.001 0.000 0.289 39 S C 1.167 175.735 174.600 -0.053 0.000 1.143 39 S CA 0.246 58.434 58.200 -0.021 0.000 1.067 39 S CB 1.176 64.376 63.200 0.001 0.000 0.964 39 S HN 0.602 nan 8.310 nan 0.000 0.485 40 G N 2.405 111.188 108.800 -0.029 0.000 2.168 40 G HA2 0.024 3.984 3.960 -0.001 0.000 0.257 40 G HA3 0.024 3.984 3.960 -0.001 0.000 0.257 40 G C 0.494 175.319 174.900 -0.125 0.000 0.997 40 G CA 0.206 45.293 45.100 -0.022 0.000 0.708 40 G HN 1.433 nan 8.290 nan 0.000 0.520 41 G N -2.200 106.353 108.800 -0.411 0.000 2.359 41 G HA2 0.669 4.628 3.960 -0.001 0.000 0.293 41 G HA3 0.669 4.628 3.960 -0.001 0.000 0.293 41 G C -0.700 173.749 174.900 -0.752 0.000 1.300 41 G CA 0.676 45.326 45.100 -0.750 0.000 0.888 41 G HN 2.039 nan 8.290 nan 0.000 0.541 42 A N -0.434 122.167 122.820 -0.366 0.000 2.318 42 A HA 0.857 5.176 4.320 -0.001 0.000 0.317 42 A C -0.038 177.754 177.584 0.346 0.000 1.159 42 A CA 0.289 52.353 52.037 0.044 0.000 0.799 42 A CB 1.641 20.804 19.000 0.273 0.000 1.194 42 A HN 1.915 nan 8.150 nan 0.000 0.479 43 S N 4.417 120.293 115.700 0.294 0.000 2.530 43 S HA 0.822 5.291 4.470 -0.001 0.000 0.322 43 S C -0.822 174.018 174.600 0.401 0.000 1.085 43 S CA -0.424 57.947 58.200 0.286 0.000 1.096 43 S CB 0.196 63.486 63.200 0.150 0.000 0.988 43 S HN 1.103 nan 8.310 nan 0.000 0.466 44 W N 4.791 126.159 121.300 0.113 0.000 2.923 44 W HA 0.528 5.187 4.660 -0.001 0.000 0.373 44 W C -1.725 174.880 176.519 0.144 0.000 1.205 44 W CA -0.798 56.597 57.345 0.084 0.000 1.180 44 W CB 0.260 29.741 29.460 0.034 0.000 1.477 44 W HN 0.770 nan 8.180 nan 0.000 0.581 45 H N 0.068 119.168 119.070 0.050 0.000 3.046 45 H HA 0.758 5.313 4.556 -0.001 0.000 0.363 45 H C -1.825 173.520 175.328 0.028 0.000 1.203 45 H CA -0.790 55.125 56.048 -0.220 0.000 1.169 45 H CB 1.325 30.997 29.762 -0.150 0.000 1.851 45 H HN 0.752 nan 8.280 nan 0.000 0.546 46 A N 2.514 125.332 122.820 -0.005 0.000 2.342 46 A HA 0.546 4.865 4.320 -0.001 0.000 0.323 46 A C -1.184 176.492 177.584 0.153 0.000 1.125 46 A CA -0.705 51.426 52.037 0.156 0.000 0.785 46 A CB 0.906 20.032 19.000 0.209 0.000 1.221 46 A HN 0.747 nan 8.150 nan 0.000 0.463 47 D N 2.015 122.536 120.400 0.201 0.000 2.481 47 D HA 0.757 5.396 4.640 -0.001 0.000 0.244 47 D C -0.494 175.862 176.300 0.094 0.000 1.057 47 D CA 0.073 54.124 54.000 0.085 0.000 0.848 47 D CB 1.443 42.342 40.800 0.164 0.000 1.388 47 D HN 0.698 nan 8.370 nan 0.000 0.475 48 W N 0.624 121.770 121.300 -0.257 0.000 2.989 48 W HA 0.588 5.248 4.660 -0.001 0.000 0.344 48 W C -2.029 173.950 176.519 -0.900 0.000 1.233 48 W CA -0.925 55.965 57.345 -0.758 0.000 1.187 48 W CB 1.424 30.685 29.460 -0.331 0.000 1.443 48 W HN 0.364 nan 8.180 nan 0.000 0.573 49 Q N 1.057 120.250 119.800 -1.012 0.000 2.313 49 Q HA 0.393 4.733 4.340 -0.001 0.000 0.255 49 Q C -2.420 173.175 176.000 -0.675 0.000 0.944 49 Q CA -0.112 55.328 55.803 -0.605 0.000 0.881 49 Q CB 2.381 30.777 28.738 -0.569 0.000 1.375 49 Q HN 0.512 nan 8.270 nan 0.000 0.422 50 W N 1.557 122.934 121.300 0.127 0.000 3.032 50 W HA 0.665 5.324 4.660 -0.001 0.000 0.335 50 W C -0.519 176.026 176.519 0.042 0.000 1.154 50 W CA -0.634 56.728 57.345 0.029 0.000 1.204 50 W CB 2.373 31.794 29.460 -0.065 0.000 1.416 50 W HN 0.619 nan 8.180 nan 0.000 0.521 51 S N 1.581 117.458 115.700 0.294 0.000 2.564 51 S HA 0.931 5.401 4.470 -0.001 0.000 0.274 51 S C -0.209 174.474 174.600 0.139 0.000 1.124 51 S CA -0.241 58.063 58.200 0.173 0.000 0.869 51 S CB 1.625 64.894 63.200 0.116 0.000 1.105 51 S HN 1.737 nan 8.310 nan 0.000 0.472 52 G N 0.146 109.002 108.800 0.092 0.000 2.781 52 G HA2 0.381 4.341 3.960 -0.001 0.000 0.683 52 G HA3 0.381 4.341 3.960 -0.001 0.000 0.683 52 G C 0.681 175.598 174.900 0.029 0.000 1.390 52 G CA 0.101 45.235 45.100 0.057 0.000 0.850 52 G HN 2.577 nan 8.290 nan 0.000 0.557 53 G N -0.513 108.293 108.800 0.009 0.000 2.372 53 G HA2 0.024 3.983 3.960 -0.001 0.000 0.297 53 G HA3 0.024 3.983 3.960 -0.001 0.000 0.297 53 G C 1.032 175.948 174.900 0.026 0.000 1.005 53 G CA 1.400 46.491 45.100 -0.015 0.000 1.173 53 G HN 1.930 nan 8.290 nan 0.000 0.511 54 Q N 0.257 120.089 119.800 0.054 0.000 2.142 54 Q HA -0.184 4.156 4.340 -0.001 0.000 0.213 54 Q C 1.821 177.912 176.000 0.152 0.000 1.004 54 Q CA 2.473 58.325 55.803 0.081 0.000 0.883 54 Q CB -0.113 28.656 28.738 0.050 0.000 0.939 54 Q HN 0.663 nan 8.270 nan 0.000 0.413 55 N N 0.295 119.088 118.700 0.156 0.000 2.328 55 N HA 0.150 4.890 4.740 -0.001 0.000 0.247 55 N C -1.078 174.619 175.510 0.312 0.000 1.165 55 N CA -0.006 53.208 53.050 0.272 0.000 0.873 55 N CB 0.215 38.781 38.487 0.132 0.000 1.125 55 N HN 0.263 nan 8.380 nan 0.000 0.513 56 N N 0.046 118.821 118.700 0.126 0.000 2.417 56 N HA 0.250 4.990 4.740 -0.001 0.000 0.274 56 N C -0.457 174.709 175.510 -0.574 0.000 0.987 56 N CA -0.434 52.532 53.050 -0.139 0.000 0.912 56 N CB 2.280 40.676 38.487 -0.153 0.000 1.177 56 N HN -0.202 nan 8.380 nan 0.000 0.490 57 V N 3.359 122.773 119.914 -0.833 0.000 2.673 57 V HA -0.036 4.083 4.120 -0.001 0.000 0.303 57 V C 1.266 176.599 176.094 -1.269 0.000 1.046 57 V CA 0.415 61.959 62.300 -1.261 0.000 1.126 57 V CB 0.895 32.240 31.823 -0.797 0.000 0.934 57 V HN 0.699 nan 8.190 nan 0.000 0.487 58 K N 2.533 122.126 120.400 -1.346 0.000 2.356 58 K HA 0.193 4.513 4.320 -0.001 0.000 0.195 58 K C 0.581 176.280 176.600 -1.502 0.000 1.037 58 K CA 0.721 56.087 56.287 -1.534 0.000 1.014 58 K CB 0.411 31.631 32.500 -2.133 0.000 0.815 58 K HN 0.906 nan 8.250 nan 0.000 0.507 59 S N -1.173 113.763 115.700 -1.274 0.000 2.663 59 S HA 0.303 4.772 4.470 -0.001 0.000 0.264 59 S C -1.860 172.538 174.600 -0.336 0.000 1.112 59 S CA -0.965 56.694 58.200 -0.901 0.000 0.823 59 S CB 0.672 63.525 63.200 -0.578 0.000 1.111 59 S HN 0.078 nan 8.310 nan 0.000 0.476 60 Y N 1.535 121.730 120.300 -0.174 0.000 2.513 60 Y HA 0.431 4.980 4.550 -0.001 0.000 0.341 60 Y C -0.607 175.256 175.900 -0.062 0.000 1.075 60 Y CA -0.399 57.664 58.100 -0.062 0.000 1.190 60 Y CB 0.535 39.069 38.460 0.122 0.000 1.111 60 Y HN 0.782 nan 8.280 nan 0.000 0.644 61 Q N 4.495 124.130 119.800 -0.275 0.000 2.274 61 Q HA 0.222 4.562 4.340 -0.001 0.000 0.280 61 Q C -0.178 175.536 176.000 -0.477 0.000 1.047 61 Q CA 0.585 56.240 55.803 -0.246 0.000 0.907 61 Q CB 0.542 29.284 28.738 0.006 0.000 1.171 61 Q HN 0.745 nan 8.270 nan 0.000 0.381 62 N N -0.383 117.910 118.700 -0.678 0.000 2.927 62 N HA 0.334 5.074 4.740 -0.001 0.000 0.248 62 N C -1.577 173.324 175.510 -1.015 0.000 1.443 62 N CA -0.763 51.771 53.050 -0.861 0.000 0.870 62 N CB 1.504 39.383 38.487 -1.014 0.000 1.444 62 N HN 0.443 nan 8.380 nan 0.000 0.519 63 S N -0.969 114.194 115.700 -0.896 0.000 2.503 63 S HA 0.628 5.098 4.470 -0.001 0.000 0.301 63 S C -0.568 173.790 174.600 -0.403 0.000 1.087 63 S CA -0.576 57.200 58.200 -0.705 0.000 1.042 63 S CB 1.840 64.654 63.200 -0.644 0.000 1.043 63 S HN 0.813 nan 8.310 nan 0.000 0.489 64 Q N 1.570 121.365 119.800 -0.007 0.000 2.511 64 Q HA 0.716 5.055 4.340 -0.001 0.000 0.289 64 Q C -1.045 175.089 176.000 0.224 0.000 1.021 64 Q CA -1.285 54.647 55.803 0.214 0.000 0.785 64 Q CB 1.435 30.273 28.738 0.168 0.000 1.472 64 Q HN 0.882 nan 8.270 nan 0.000 0.411 65 I N -1.365 119.285 120.570 0.133 0.000 2.577 65 I HA 0.850 5.019 4.170 -0.001 0.000 0.305 65 I C -0.170 175.933 176.117 -0.024 0.000 0.986 65 I CA -1.174 60.018 61.300 -0.180 0.000 1.189 65 I CB 1.714 39.492 38.000 -0.370 0.000 1.355 65 I HN 0.788 nan 8.210 nan 0.000 0.476 66 A N 6.061 128.846 122.820 -0.060 0.000 2.407 66 A HA 0.621 4.941 4.320 -0.001 0.000 0.248 66 A C -0.122 177.483 177.584 0.035 0.000 1.082 66 A CA -0.243 51.803 52.037 0.015 0.000 0.785 66 A CB 0.058 19.065 19.000 0.013 0.000 1.020 66 A HN 0.746 nan 8.150 nan 0.000 0.489 67 I N 3.394 124.005 120.570 0.067 0.000 2.698 67 I HA 0.193 4.363 4.170 -0.001 0.000 0.276 67 I C -1.926 174.229 176.117 0.064 0.000 1.166 67 I CA -1.293 60.055 61.300 0.080 0.000 1.101 67 I CB 1.666 39.737 38.000 0.120 0.000 1.305 67 I HN 0.476 nan 8.210 nan 0.000 0.526 68 P HA -0.184 nan 4.420 nan 0.000 0.216 68 P C -0.052 177.271 177.300 0.038 0.000 1.157 68 P CA 1.498 64.621 63.100 0.039 0.000 0.880 68 P CB 0.093 31.813 31.700 0.034 0.000 0.791 69 Q N -0.914 118.914 119.800 0.047 0.000 2.290 69 Q HA 0.372 4.712 4.340 -0.001 0.000 0.269 69 Q C -0.932 175.115 176.000 0.078 0.000 1.016 69 Q CA -1.114 54.719 55.803 0.049 0.000 0.754 69 Q CB 1.391 30.156 28.738 0.045 0.000 1.247 69 Q HN -0.183 nan 8.270 nan 0.000 0.451 70 K N 2.443 122.892 120.400 0.082 0.000 2.412 70 K HA 0.300 4.619 4.320 -0.001 0.000 0.281 70 K C -0.160 176.625 176.600 0.308 0.000 1.027 70 K CA 0.239 56.621 56.287 0.159 0.000 0.989 70 K CB 0.670 33.226 32.500 0.094 0.000 0.935 70 K HN 0.512 nan 8.250 nan 0.000 0.475 71 R N 0.393 121.063 120.500 0.282 0.000 2.854 71 R HA 0.396 4.736 4.340 -0.001 0.000 0.271 71 R C -0.341 175.885 176.300 -0.125 0.000 0.996 71 R CA -0.948 55.245 56.100 0.155 0.000 0.961 71 R CB 1.590 31.913 30.300 0.038 0.000 1.182 71 R HN 0.766 nan 8.270 nan 0.000 0.479 72 T N -1.826 112.431 114.554 -0.495 0.000 2.898 72 T HA 0.073 4.422 4.350 -0.001 0.000 0.301 72 T C 1.481 175.958 174.700 -0.371 0.000 1.049 72 T CA -0.804 60.888 62.100 -0.680 0.000 1.095 72 T CB 0.988 69.459 68.868 -0.663 0.000 0.976 72 T HN 0.216 nan 8.240 nan 0.000 0.539 73 V N 2.175 121.859 119.914 -0.383 0.000 2.287 73 V HA -0.183 3.936 4.120 -0.001 0.000 0.248 73 V C 2.799 178.745 176.094 -0.247 0.000 1.053 73 V CA 2.125 64.191 62.300 -0.391 0.000 1.027 73 V CB -1.059 30.477 31.823 -0.479 0.000 0.646 73 V HN 0.849 nan 8.190 nan 0.000 0.447 74 N N 0.348 118.926 118.700 -0.204 0.000 2.244 74 N HA -0.123 4.617 4.740 -0.001 0.000 0.183 74 N C 2.088 177.529 175.510 -0.115 0.000 1.016 74 N CA 1.612 54.581 53.050 -0.134 0.000 0.866 74 N CB -0.276 38.136 38.487 -0.124 0.000 0.980 74 N HN 0.653 nan 8.380 nan 0.000 0.430 75 S N -0.318 115.299 115.700 -0.138 0.000 2.428 75 S HA 0.024 4.493 4.470 -0.001 0.000 0.230 75 S C 0.915 175.472 174.600 -0.071 0.000 1.014 75 S CA 0.101 58.243 58.200 -0.098 0.000 0.957 75 S CB -0.344 62.793 63.200 -0.105 0.000 0.784 75 S HN 0.184 nan 8.310 nan 0.000 0.499 76 I N 3.239 123.758 120.570 -0.085 0.000 2.556 76 I HA 0.054 4.223 4.170 -0.001 0.000 0.284 76 I C 1.651 177.749 176.117 -0.031 0.000 1.114 76 I CA -0.063 61.207 61.300 -0.051 0.000 1.418 76 I CB 1.238 39.199 38.000 -0.064 0.000 1.394 76 I HN 0.374 nan 8.210 nan 0.000 0.552 77 S N 3.446 119.140 115.700 -0.010 0.000 2.406 77 S HA 0.024 4.493 4.470 -0.001 0.000 0.224 77 S C 0.631 175.238 174.600 0.012 0.000 1.030 77 S CA 0.405 58.604 58.200 -0.002 0.000 0.958 77 S CB 0.003 63.204 63.200 0.001 0.000 0.811 77 S HN 0.766 nan 8.310 nan 0.000 0.489 78 S N -0.345 115.371 115.700 0.026 0.000 2.552 78 S HA 0.651 5.120 4.470 -0.001 0.000 0.272 78 S C -1.091 173.556 174.600 0.079 0.000 1.150 78 S CA -0.995 57.233 58.200 0.046 0.000 0.849 78 S CB 1.110 64.333 63.200 0.038 0.000 1.113 78 S HN 0.218 nan 8.310 nan 0.000 0.458 79 M N 2.334 122.001 119.600 0.111 0.000 2.952 79 M HA 0.327 4.807 4.480 -0.001 0.000 0.259 79 M C -2.743 173.700 176.300 0.238 0.000 1.306 79 M CA -1.603 53.819 55.300 0.204 0.000 0.626 79 M CB 1.627 34.308 32.600 0.135 0.000 1.423 79 M HN 0.488 nan 8.290 nan 0.000 0.459 80 P HA 0.103 nan 4.420 nan 0.000 0.269 80 P C -0.302 177.041 177.300 0.073 0.000 1.209 80 P CA 0.466 63.618 63.100 0.087 0.000 0.776 80 P CB 1.367 33.088 31.700 0.035 0.000 0.876 81 T N 0.545 115.127 114.554 0.046 0.000 2.942 81 T HA 0.572 4.921 4.350 -0.001 0.000 0.327 81 T C -1.342 173.372 174.700 0.023 0.000 1.360 81 T CA -0.358 61.740 62.100 -0.004 0.000 1.055 81 T CB 1.213 70.194 68.868 0.189 0.000 1.261 81 T HN 0.622 nan 8.240 nan 0.000 0.485 82 T N 0.442 114.975 114.554 -0.035 0.000 2.909 82 T HA 0.896 5.245 4.350 -0.001 0.000 0.299 82 T C -0.897 173.873 174.700 0.118 0.000 1.073 82 T CA -0.641 61.491 62.100 0.053 0.000 0.999 82 T CB 1.699 70.564 68.868 -0.004 0.000 1.098 82 T HN 1.215 nan 8.240 nan 0.000 0.477 83 A N 1.365 124.343 122.820 0.263 0.000 2.488 83 A HA 0.752 5.071 4.320 -0.001 0.000 0.295 83 A C -0.622 177.156 177.584 0.323 0.000 1.045 83 A CA -0.840 51.376 52.037 0.299 0.000 0.703 83 A CB 1.712 20.825 19.000 0.188 0.000 1.271 83 A HN 0.834 nan 8.150 nan 0.000 0.400 84 S N 3.400 119.268 115.700 0.280 0.000 2.707 84 S HA 0.757 5.226 4.470 -0.001 0.000 0.312 84 S C -0.788 173.955 174.600 0.238 0.000 1.116 84 S CA -0.564 57.735 58.200 0.166 0.000 1.078 84 S CB 0.430 63.686 63.200 0.093 0.000 0.997 84 S HN 0.823 nan 8.310 nan 0.000 0.477 85 W N 1.367 122.740 121.300 0.122 0.000 3.038 85 W HA 0.825 5.484 4.660 -0.001 0.000 0.347 85 W C -1.076 175.478 176.519 0.059 0.000 1.219 85 W CA -1.163 56.223 57.345 0.068 0.000 1.142 85 W CB 0.783 30.316 29.460 0.121 0.000 1.484 85 W HN 0.607 nan 8.180 nan 0.000 0.586 86 S N -0.085 115.810 115.700 0.325 0.000 2.537 86 S HA 0.625 5.095 4.470 -0.001 0.000 0.271 86 S C -2.195 172.599 174.600 0.323 0.000 1.148 86 S CA -0.726 57.592 58.200 0.196 0.000 0.868 86 S CB 2.602 65.822 63.200 0.033 0.000 1.115 86 S HN 0.579 nan 8.310 nan 0.000 0.461 87 Y N 1.360 121.827 120.300 0.280 0.000 2.409 87 Y HA 0.665 5.215 4.550 -0.001 0.000 0.343 87 Y C 0.101 175.994 175.900 -0.012 0.000 0.973 87 Y CA -0.226 57.924 58.100 0.082 0.000 1.064 87 Y CB 2.159 40.575 38.460 -0.074 0.000 1.207 87 Y HN 1.132 nan 8.280 nan 0.000 0.452 88 S N 2.628 118.455 115.700 0.212 0.000 2.627 88 S HA 1.009 5.478 4.470 -0.001 0.000 0.283 88 S C -0.393 174.203 174.600 -0.007 0.000 1.127 88 S CA -0.119 58.123 58.200 0.069 0.000 0.863 88 S CB 2.279 65.483 63.200 0.007 0.000 1.121 88 S HN 1.318 nan 8.310 nan 0.000 0.479 89 G N 0.478 109.239 108.800 -0.065 0.000 2.320 89 G HA2 0.435 4.395 3.960 -0.001 0.000 0.274 89 G HA3 0.435 4.395 3.960 -0.001 0.000 0.274 89 G C -0.940 173.896 174.900 -0.108 0.000 1.324 89 G CA -0.140 44.871 45.100 -0.149 0.000 0.957 89 G HN 2.081 nan 8.290 nan 0.000 0.481 90 S N -0.704 114.917 115.700 -0.131 0.000 2.540 90 S HA 0.609 5.078 4.470 -0.001 0.000 0.275 90 S C 0.037 174.612 174.600 -0.042 0.000 1.123 90 S CA 0.185 58.347 58.200 -0.063 0.000 0.907 90 S CB 1.911 65.081 63.200 -0.050 0.000 1.081 90 S HN 1.701 nan 8.310 nan 0.000 0.476 91 N N 0.738 119.441 118.700 0.004 0.000 2.727 91 N HA -0.139 4.601 4.740 -0.001 0.000 0.249 91 N C -0.651 174.897 175.510 0.063 0.000 1.048 91 N CA 0.822 53.894 53.050 0.036 0.000 0.714 91 N CB -1.387 37.122 38.487 0.037 0.000 0.959 91 N HN 0.823 nan 8.380 nan 0.000 0.544 92 I N 0.875 121.470 120.570 0.042 0.000 2.505 92 I HA -0.018 4.151 4.170 -0.001 0.000 0.287 92 I C 0.958 177.151 176.117 0.127 0.000 1.104 92 I CA 0.528 61.857 61.300 0.049 0.000 1.387 92 I CB 0.272 38.135 38.000 -0.228 0.000 1.404 92 I HN -0.145 nan 8.210 nan 0.000 0.528 93 R N 6.246 126.858 120.500 0.187 0.000 2.335 93 R HA 0.765 5.105 4.340 -0.001 0.000 0.302 93 R C -0.740 175.632 176.300 0.120 0.000 1.147 93 R CA -0.365 55.795 56.100 0.100 0.000 1.111 93 R CB 1.475 31.809 30.300 0.057 0.000 1.122 93 R HN 0.795 nan 8.270 nan 0.000 0.557 94 A N 2.200 125.063 122.820 0.071 0.000 2.515 94 A HA 0.462 4.782 4.320 -0.001 0.000 0.292 94 A C -1.630 175.945 177.584 -0.015 0.000 1.065 94 A CA -1.019 51.042 52.037 0.041 0.000 0.641 94 A CB 1.352 20.331 19.000 -0.035 0.000 1.306 94 A HN 0.648 nan 8.150 nan 0.000 0.441 95 N N -1.369 117.249 118.700 -0.137 0.000 2.966 95 N HA 0.741 5.481 4.740 -0.001 0.000 0.314 95 N C -1.451 173.910 175.510 -0.248 0.000 1.397 95 N CA -0.729 52.174 53.050 -0.245 0.000 0.776 95 N CB 1.542 39.508 38.487 -0.869 0.000 1.576 95 N HN 0.706 nan 8.380 nan 0.000 0.592 96 V N -1.046 118.660 119.914 -0.346 0.000 2.524 96 V HA 0.888 5.007 4.120 -0.001 0.000 0.297 96 V C -0.846 174.970 176.094 -0.463 0.000 1.035 96 V CA -0.475 61.477 62.300 -0.580 0.000 0.867 96 V CB 0.375 31.599 31.823 -0.997 0.000 1.004 96 V HN 1.151 nan 8.190 nan 0.000 0.426 97 A N 3.861 126.360 122.820 -0.534 0.000 2.604 97 A HA 0.847 5.166 4.320 -0.001 0.000 0.295 97 A C -1.780 175.754 177.584 -0.083 0.000 1.067 97 A CA -0.560 51.350 52.037 -0.211 0.000 0.683 97 A CB 1.211 20.001 19.000 -0.350 0.000 1.281 97 A HN 0.583 nan 8.150 nan 0.000 0.407 98 Y N 0.504 120.920 120.300 0.193 0.000 2.301 98 Y HA 0.509 5.058 4.550 -0.001 0.000 0.328 98 Y C 0.267 176.235 175.900 0.113 0.000 1.242 98 Y CA 0.741 59.030 58.100 0.315 0.000 1.323 98 Y CB 1.209 39.850 38.460 0.302 0.000 1.266 98 Y HN 0.713 nan 8.280 nan 0.000 0.527 99 D N 1.706 122.276 120.400 0.283 0.000 2.936 99 D HA 0.547 5.187 4.640 -0.001 0.000 0.238 99 D C -1.980 174.312 176.300 -0.013 0.000 1.248 99 D CA -0.354 53.627 54.000 -0.032 0.000 0.903 99 D CB 0.984 41.613 40.800 -0.284 0.000 1.544 99 D HN 0.308 nan 8.370 nan 0.000 0.543 100 L N 3.271 124.367 121.223 -0.213 0.000 2.464 100 L HA 0.590 4.930 4.340 -0.001 0.000 0.266 100 L C -0.987 175.727 176.870 -0.260 0.000 0.965 100 L CA -0.587 54.198 54.840 -0.092 0.000 0.833 100 L CB 1.642 43.734 42.059 0.056 0.000 1.296 100 L HN 0.279 nan 8.230 nan 0.000 0.405 101 F N 0.212 120.265 119.950 0.171 0.000 2.458 101 F HA 0.829 5.355 4.527 -0.001 0.000 0.330 101 F C 0.600 176.492 175.800 0.153 0.000 1.082 101 F CA -0.532 57.551 58.000 0.139 0.000 0.995 101 F CB 2.370 41.404 39.000 0.057 0.000 1.170 101 F HN 0.484 nan 8.300 nan 0.000 0.478 102 T N -0.153 114.616 114.554 0.358 0.000 2.903 102 T HA 0.942 5.292 4.350 -0.001 0.000 0.299 102 T C -1.020 173.802 174.700 0.204 0.000 1.093 102 T CA -0.815 61.453 62.100 0.279 0.000 1.002 102 T CB 1.935 71.005 68.868 0.337 0.000 1.127 102 T HN 1.048 nan 8.240 nan 0.000 0.488 103 A N 0.449 123.356 122.820 0.145 0.000 2.612 103 A HA 0.881 5.200 4.320 -0.001 0.000 0.293 103 A C 0.924 178.619 177.584 0.184 0.000 1.075 103 A CA -0.417 51.668 52.037 0.080 0.000 0.680 103 A CB 0.660 19.538 19.000 -0.202 0.000 1.279 103 A HN 1.592 nan 8.150 nan 0.000 0.411 104 A N 0.567 123.487 122.820 0.166 0.000 2.015 104 A HA 0.027 4.346 4.320 -0.001 0.000 0.219 104 A C 0.972 178.666 177.584 0.182 0.000 1.163 104 A CA 1.491 53.643 52.037 0.192 0.000 0.646 104 A CB -0.344 18.730 19.000 0.124 0.000 0.806 104 A HN 0.752 nan 8.150 nan 0.000 0.448 105 N N 0.505 119.272 118.700 0.111 0.000 2.420 105 N HA 0.153 4.893 4.740 -0.001 0.000 0.249 105 N C -1.879 173.566 175.510 -0.108 0.000 1.033 105 N CA -2.031 51.024 53.050 0.007 0.000 0.944 105 N CB 1.398 39.916 38.487 0.053 0.000 1.113 105 N HN 0.076 nan 8.380 nan 0.000 0.502 106 P HA -0.103 nan 4.420 nan 0.000 0.221 106 P C 0.022 177.172 177.300 -0.251 0.000 1.145 106 P CA 1.096 63.804 63.100 -0.654 0.000 0.795 106 P CB 0.464 31.508 31.700 -1.093 0.000 0.775 107 N N -1.267 117.338 118.700 -0.158 0.000 2.268 107 N HA -0.019 4.721 4.740 -0.001 0.000 0.204 107 N C 0.776 176.250 175.510 -0.061 0.000 1.124 107 N CA -0.013 52.980 53.050 -0.095 0.000 0.838 107 N CB -0.643 37.786 38.487 -0.097 0.000 0.994 107 N HN 0.341 nan 8.380 nan 0.000 0.489 108 H N 1.826 120.824 119.070 -0.119 0.000 2.852 108 H HA 0.012 4.567 4.556 -0.001 0.000 0.362 108 H C 0.438 175.657 175.328 -0.181 0.000 1.122 108 H CA -0.045 55.927 56.048 -0.127 0.000 1.419 108 H CB 1.245 30.956 29.762 -0.086 0.000 1.401 108 H HN -0.123 nan 8.280 nan 0.000 0.609 109 V N 2.747 122.506 119.914 -0.259 0.000 2.901 109 V HA -0.014 4.106 4.120 -0.001 0.000 0.307 109 V C 1.443 177.359 176.094 -0.296 0.000 1.084 109 V CA 0.372 62.443 62.300 -0.382 0.000 1.184 109 V CB 0.256 31.574 31.823 -0.841 0.000 0.941 109 V HN 0.918 nan 8.190 nan 0.000 0.493 110 T N 0.155 114.530 114.554 -0.299 0.000 3.129 110 T HA 0.070 4.419 4.350 -0.001 0.000 0.251 110 T C 0.778 175.377 174.700 -0.168 0.000 1.117 110 T CA 0.982 63.012 62.100 -0.115 0.000 1.034 110 T CB -0.728 68.170 68.868 0.051 0.000 0.968 110 T HN 1.058 nan 8.240 nan 0.000 0.526 111 Y N 0.993 121.136 120.300 -0.262 0.000 2.555 111 Y HA 0.645 5.195 4.550 -0.001 0.000 0.259 111 Y C 0.399 175.536 175.900 -1.271 0.000 1.179 111 Y CA -1.103 56.669 58.100 -0.547 0.000 1.230 111 Y CB -0.323 37.977 38.460 -0.268 0.000 1.146 111 Y HN 0.397 nan 8.280 nan 0.000 0.526 112 S N -1.500 113.446 115.700 -1.256 0.000 2.655 112 S HA 0.921 5.390 4.470 -0.001 0.000 0.266 112 S C -0.371 173.961 174.600 -0.448 0.000 1.149 112 S CA -0.339 57.286 58.200 -0.958 0.000 0.818 112 S CB 1.561 64.556 63.200 -0.341 0.000 1.130 112 S HN 0.992 nan 8.310 nan 0.000 0.476 113 G N -0.159 108.512 108.800 -0.215 0.000 2.325 113 G HA2 0.429 4.388 3.960 -0.001 0.000 0.295 113 G HA3 0.429 4.388 3.960 -0.001 0.000 0.295 113 G C -0.988 173.829 174.900 -0.139 0.000 1.274 113 G CA -0.166 44.649 45.100 -0.474 0.000 0.857 113 G HN 0.527 nan 8.290 nan 0.000 0.499 114 D N -0.858 119.486 120.400 -0.092 0.000 2.144 114 D HA 0.070 4.710 4.640 -0.001 0.000 0.199 114 D C -0.016 176.183 176.300 -0.169 0.000 0.984 114 D CA 1.724 55.689 54.000 -0.059 0.000 0.834 114 D CB 0.036 40.885 40.800 0.081 0.000 0.955 114 D HN 0.271 nan 8.370 nan 0.000 0.465 115 Y N -0.765 119.645 120.300 0.182 0.000 2.553 115 Y HA 0.354 4.904 4.550 -0.001 0.000 0.347 115 Y C -0.198 175.842 175.900 0.232 0.000 1.019 115 Y CA -1.122 57.125 58.100 0.245 0.000 1.032 115 Y CB 1.973 40.683 38.460 0.417 0.000 1.284 115 Y HN -0.351 nan 8.280 nan 0.000 0.466 116 E N 2.827 123.213 120.200 0.310 0.000 2.224 116 E HA 0.479 4.829 4.350 -0.001 0.000 0.265 116 E C -2.017 174.613 176.600 0.050 0.000 0.878 116 E CA -0.659 55.760 56.400 0.033 0.000 0.759 116 E CB 1.516 31.201 29.700 -0.024 0.000 1.164 116 E HN 0.687 nan 8.360 nan 0.000 0.414 117 L N 6.338 127.521 121.223 -0.066 0.000 2.305 117 L HA 0.530 4.869 4.340 -0.001 0.000 0.284 117 L C -1.100 175.711 176.870 -0.098 0.000 1.013 117 L CA -0.587 54.215 54.840 -0.064 0.000 0.819 117 L CB 1.009 42.895 42.059 -0.287 0.000 1.227 117 L HN 0.727 nan 8.230 nan 0.000 0.417 118 M N 6.186 125.805 119.600 0.032 0.000 2.465 118 M HA 0.502 4.981 4.480 -0.001 0.000 0.316 118 M C -1.038 175.362 176.300 0.166 0.000 1.121 118 M CA -0.532 54.844 55.300 0.126 0.000 0.934 118 M CB 2.699 35.488 32.600 0.315 0.000 1.692 118 M HN 0.447 nan 8.290 nan 0.000 0.444 119 I N 1.963 122.645 120.570 0.186 0.000 2.466 119 I HA 0.235 4.404 4.170 -0.001 0.000 0.279 119 I C -1.460 174.934 176.117 0.462 0.000 1.033 119 I CA -0.404 60.942 61.300 0.076 0.000 1.123 119 I CB 1.058 38.761 38.000 -0.495 0.000 1.237 119 I HN 0.629 nan 8.210 nan 0.000 0.460 120 W N 7.041 128.465 121.300 0.207 0.000 2.497 120 W HA 0.309 4.969 4.660 -0.001 0.000 0.354 120 W C 0.951 177.687 176.519 0.361 0.000 1.111 120 W CA -0.701 56.781 57.345 0.229 0.000 1.510 120 W CB 0.096 29.658 29.460 0.169 0.000 1.466 120 W HN 0.506 nan 8.180 nan 0.000 0.409 121 L N 2.613 124.145 121.223 0.515 0.000 2.291 121 L HA 0.146 4.486 4.340 -0.001 0.000 0.214 121 L C 1.361 178.582 176.870 0.585 0.000 1.120 121 L CA 0.656 55.838 54.840 0.570 0.000 0.799 121 L CB -0.509 41.954 42.059 0.673 0.000 0.925 121 L HN 0.405 nan 8.230 nan 0.000 0.446 122 G N -0.048 108.991 108.800 0.398 0.000 2.620 122 G HA2 0.522 4.482 3.960 -0.001 0.000 0.301 122 G HA3 0.522 4.482 3.960 -0.001 0.000 0.301 122 G C -1.475 173.632 174.900 0.345 0.000 1.347 122 G CA -0.348 45.014 45.100 0.436 0.000 0.971 122 G HN -0.132 nan 8.290 nan 0.000 0.488 123 K N 1.186 121.777 120.400 0.319 0.000 2.652 123 K HA 0.430 4.750 4.320 -0.001 0.000 0.249 123 K C -1.857 174.811 176.600 0.113 0.000 0.986 123 K CA -0.672 55.786 56.287 0.285 0.000 0.867 123 K CB 1.446 34.155 32.500 0.349 0.000 1.201 123 K HN 0.454 nan 8.250 nan 0.000 0.450 124 Y N 1.863 122.176 120.300 0.022 0.000 2.352 124 Y HA 0.558 5.108 4.550 -0.001 0.000 0.339 124 Y C 0.900 176.780 175.900 -0.034 0.000 0.992 124 Y CA 0.620 58.709 58.100 -0.018 0.000 1.100 124 Y CB 2.132 40.528 38.460 -0.106 0.000 1.192 124 Y HN 0.919 nan 8.280 nan 0.000 0.458 125 G N 2.609 111.455 108.800 0.078 0.000 2.681 125 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.220 125 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.220 125 G C -0.352 174.538 174.900 -0.018 0.000 1.353 125 G CA -0.162 44.953 45.100 0.024 0.000 0.872 125 G HN 0.787 nan 8.290 nan 0.000 0.557 126 D N -0.087 120.283 120.400 -0.051 0.000 2.370 126 D HA 0.257 4.896 4.640 -0.001 0.000 0.230 126 D C 1.469 177.694 176.300 -0.125 0.000 1.143 126 D CA 0.217 54.180 54.000 -0.062 0.000 0.834 126 D CB -0.640 40.132 40.800 -0.046 0.000 0.944 126 D HN 1.053 nan 8.370 nan 0.000 0.504 127 I N -2.336 118.115 120.570 -0.199 0.000 2.836 127 I HA 0.561 4.731 4.170 -0.001 0.000 0.285 127 I C 0.500 176.526 176.117 -0.152 0.000 1.174 127 I CA -0.593 60.481 61.300 -0.376 0.000 1.405 127 I CB 0.948 38.539 38.000 -0.681 0.000 1.385 127 I HN -0.034 nan 8.210 nan 0.000 0.594 128 G N 3.644 112.360 108.800 -0.140 0.000 2.571 128 G HA2 0.704 4.664 3.960 -0.001 0.000 0.304 128 G HA3 0.704 4.664 3.960 -0.001 0.000 0.304 128 G C -2.906 171.948 174.900 -0.077 0.000 1.314 128 G CA -1.352 43.672 45.100 -0.127 0.000 0.975 128 G HN 0.527 nan 8.290 nan 0.000 0.485 129 P HA 0.329 nan 4.420 nan 0.000 0.275 129 P C 0.212 177.422 177.300 -0.150 0.000 1.266 129 P CA -0.746 62.085 63.100 -0.448 0.000 0.793 129 P CB 0.807 31.763 31.700 -1.239 0.000 1.074 130 I N 0.040 120.587 120.570 -0.039 0.000 2.754 130 I HA 0.222 4.392 4.170 -0.001 0.000 0.285 130 I C 1.496 177.606 176.117 -0.012 0.000 1.166 130 I CA 1.137 62.435 61.300 -0.004 0.000 1.417 130 I CB -0.742 37.252 38.000 -0.011 0.000 1.382 130 I HN 0.742 nan 8.210 nan 0.000 0.588 131 G N 5.285 114.080 108.800 -0.008 0.000 2.562 131 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.250 131 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.250 131 G C -0.273 174.687 174.900 0.100 0.000 1.269 131 G CA 0.045 45.139 45.100 -0.010 0.000 0.919 131 G HN 1.079 nan 8.290 nan 0.000 0.574 132 S N -1.630 114.108 115.700 0.063 0.000 2.599 132 S HA 0.755 5.225 4.470 -0.001 0.000 0.287 132 S C -0.026 174.412 174.600 -0.270 0.000 1.105 132 S CA 0.659 58.858 58.200 -0.001 0.000 0.899 132 S CB 1.867 65.055 63.200 -0.020 0.000 1.100 132 S HN 2.167 nan 8.310 nan 0.000 0.482 133 S N 0.685 116.023 115.700 -0.605 0.000 2.537 133 S HA 0.134 4.604 4.470 -0.001 0.000 0.286 133 S C 0.425 174.808 174.600 -0.361 0.000 1.299 133 S CA -0.269 57.422 58.200 -0.848 0.000 1.067 133 S CB 0.026 62.789 63.200 -0.728 0.000 0.864 133 S HN 0.662 nan 8.310 nan 0.000 0.494 134 Q N 2.953 122.579 119.800 -0.289 0.000 2.219 134 Q HA 0.282 4.622 4.340 -0.001 0.000 0.209 134 Q C 1.050 176.992 176.000 -0.097 0.000 0.854 134 Q CA 0.540 56.272 55.803 -0.119 0.000 0.960 134 Q CB 0.358 29.070 28.738 -0.043 0.000 1.116 134 Q HN 1.048 nan 8.270 nan 0.000 0.500 135 G N 0.650 109.363 108.800 -0.144 0.000 2.610 135 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.304 135 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.304 135 G C -0.517 174.351 174.900 -0.053 0.000 1.309 135 G CA -0.603 44.448 45.100 -0.082 0.000 0.906 135 G HN 0.080 nan 8.290 nan 0.000 0.521 136 T N 0.451 114.998 114.554 -0.012 0.000 2.897 136 T HA 0.620 4.970 4.350 -0.001 0.000 0.294 136 T C 0.629 175.348 174.700 0.032 0.000 1.004 136 T CA 0.416 62.528 62.100 0.021 0.000 1.106 136 T CB 1.215 70.097 68.868 0.024 0.000 0.949 136 T HN 1.921 nan 8.240 nan 0.000 0.520 137 V N 0.601 120.548 119.914 0.056 0.000 3.007 137 V HA 0.781 4.901 4.120 -0.001 0.000 0.311 137 V C -0.955 175.199 176.094 0.099 0.000 1.120 137 V CA -1.349 60.954 62.300 0.005 0.000 0.980 137 V CB 2.272 33.938 31.823 -0.262 0.000 1.033 137 V HN 0.748 nan 8.190 nan 0.000 0.429 138 N N 1.551 120.284 118.700 0.054 0.000 2.417 138 N HA 0.718 5.457 4.740 -0.001 0.000 0.274 138 N C -1.367 174.162 175.510 0.032 0.000 0.987 138 N CA -0.379 52.736 53.050 0.108 0.000 0.912 138 N CB 1.847 40.377 38.487 0.072 0.000 1.177 138 N HN 0.790 nan 8.380 nan 0.000 0.490 139 V N 2.279 122.249 119.914 0.093 0.000 2.569 139 V HA 0.614 4.734 4.120 -0.001 0.000 0.301 139 V C 0.901 176.961 176.094 -0.057 0.000 1.044 139 V CA -0.392 61.761 62.300 -0.246 0.000 0.874 139 V CB 1.259 32.457 31.823 -1.042 0.000 1.002 139 V HN 0.923 nan 8.190 nan 0.000 0.424 140 G N 3.119 111.858 108.800 -0.101 0.000 2.203 140 G HA2 0.066 4.026 3.960 -0.001 0.000 0.263 140 G HA3 0.066 4.026 3.960 -0.001 0.000 0.263 140 G C 1.167 176.122 174.900 0.091 0.000 1.012 140 G CA 0.814 45.919 45.100 0.008 0.000 0.749 140 G HN 2.494 nan 8.290 nan 0.000 0.512 141 G N -1.738 107.110 108.800 0.079 0.000 2.143 141 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.249 141 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.249 141 G C 0.065 175.012 174.900 0.078 0.000 0.981 141 G CA 1.355 46.495 45.100 0.068 0.000 0.665 141 G HN 1.662 nan 8.290 nan 0.000 0.528 142 Q N 0.012 119.893 119.800 0.135 0.000 2.397 142 Q HA 0.686 5.026 4.340 -0.001 0.000 0.275 142 Q C -0.416 175.513 176.000 -0.118 0.000 1.090 142 Q CA -0.522 55.272 55.803 -0.014 0.000 0.809 142 Q CB 1.545 30.260 28.738 -0.038 0.000 1.362 142 Q HN 0.182 nan 8.270 nan 0.000 0.431 143 S N 2.073 117.607 115.700 -0.277 0.000 2.562 143 S HA 0.563 5.033 4.470 -0.001 0.000 0.275 143 S C -1.458 172.909 174.600 -0.388 0.000 1.281 143 S CA -0.351 57.747 58.200 -0.169 0.000 1.045 143 S CB 0.302 63.451 63.200 -0.085 0.000 0.962 143 S HN 0.442 nan 8.310 nan 0.000 0.503 144 W N 0.176 121.531 121.300 0.091 0.000 3.032 144 W HA 0.396 5.056 4.660 -0.001 0.000 0.335 144 W C -0.488 176.070 176.519 0.065 0.000 1.154 144 W CA -0.795 56.636 57.345 0.143 0.000 1.204 144 W CB 0.866 30.509 29.460 0.303 0.000 1.416 144 W HN 0.281 nan 8.180 nan 0.000 0.521 145 T N 3.505 118.236 114.554 0.295 0.000 2.733 145 T HA 0.366 4.716 4.350 -0.001 0.000 0.294 145 T C -0.815 173.947 174.700 0.105 0.000 0.956 145 T CA -0.372 61.811 62.100 0.139 0.000 0.987 145 T CB 0.168 69.130 68.868 0.157 0.000 0.920 145 T HN 0.257 nan 8.240 nan 0.000 0.470 146 L N 5.426 126.597 121.223 -0.086 0.000 2.276 146 L HA 0.516 4.855 4.340 -0.001 0.000 0.286 146 L C -1.347 175.401 176.870 -0.205 0.000 1.061 146 L CA -0.366 54.321 54.840 -0.254 0.000 0.807 146 L CB 0.071 41.879 42.059 -0.418 0.000 1.177 146 L HN 0.511 nan 8.230 nan 0.000 0.429 147 Y N 4.886 125.047 120.300 -0.231 0.000 2.446 147 Y HA 0.562 5.111 4.550 -0.001 0.000 0.338 147 Y C -0.872 174.988 175.900 -0.066 0.000 1.055 147 Y CA -0.203 57.807 58.100 -0.149 0.000 1.101 147 Y CB 1.751 40.072 38.460 -0.233 0.000 1.221 147 Y HN 0.587 nan 8.280 nan 0.000 0.460 148 Y N 0.590 120.842 120.300 -0.079 0.000 2.513 148 Y HA 0.777 5.326 4.550 -0.001 0.000 0.340 148 Y C -0.616 175.183 175.900 -0.168 0.000 1.055 148 Y CA -0.812 57.138 58.100 -0.249 0.000 1.020 148 Y CB 2.075 40.365 38.460 -0.284 0.000 1.301 148 Y HN 0.733 nan 8.280 nan 0.000 0.453 149 G N 2.407 110.504 108.800 -1.171 0.000 2.328 149 G HA2 0.305 4.264 3.960 -0.001 0.000 0.295 149 G HA3 0.305 4.264 3.960 -0.001 0.000 0.295 149 G C -2.617 171.862 174.900 -0.702 0.000 1.413 149 G CA -1.009 43.603 45.100 -0.814 0.000 0.817 149 G HN 0.500 nan 8.290 nan 0.000 0.546 150 Y N 0.140 120.196 120.300 -0.408 0.000 2.352 150 Y HA 0.576 5.126 4.550 -0.001 0.000 0.326 150 Y C 0.908 176.719 175.900 -0.149 0.000 1.166 150 Y CA -0.503 57.446 58.100 -0.252 0.000 1.182 150 Y CB 2.002 40.355 38.460 -0.177 0.000 1.216 150 Y HN 0.524 nan 8.280 nan 0.000 0.474 151 N N 1.770 120.493 118.700 0.039 0.000 2.844 151 N HA 0.426 5.165 4.740 -0.001 0.000 0.268 151 N C 0.040 175.580 175.510 0.051 0.000 1.574 151 N CA 0.396 53.464 53.050 0.031 0.000 0.838 151 N CB -0.057 38.437 38.487 0.012 0.000 1.177 151 N HN 0.971 nan 8.380 nan 0.000 0.495 152 G N 1.205 110.048 108.800 0.071 0.000 2.496 152 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.243 152 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.243 152 G C 0.685 175.655 174.900 0.117 0.000 1.176 152 G CA 0.017 45.150 45.100 0.056 0.000 0.940 152 G HN 0.591 nan 8.290 nan 0.000 0.573 153 A N -0.192 122.681 122.820 0.089 0.000 2.016 153 A HA 0.507 4.826 4.320 -0.001 0.000 0.217 153 A C 1.661 179.326 177.584 0.134 0.000 1.162 153 A CA 1.890 54.002 52.037 0.125 0.000 0.662 153 A CB -0.185 18.853 19.000 0.063 0.000 0.812 153 A HN 1.288 nan 8.150 nan 0.000 0.450 154 M N 0.994 120.624 119.600 0.051 0.000 2.228 154 M HA 0.136 4.615 4.480 -0.001 0.000 0.351 154 M C -0.584 175.594 176.300 -0.203 0.000 1.233 154 M CA 0.245 55.512 55.300 -0.054 0.000 1.129 154 M CB 0.483 33.090 32.600 0.012 0.000 1.604 154 M HN 0.370 nan 8.290 nan 0.000 0.457 155 Q N 3.405 122.968 119.800 -0.395 0.000 2.257 155 Q HA 0.500 4.839 4.340 -0.001 0.000 0.255 155 Q C -1.361 174.517 176.000 -0.204 0.000 0.920 155 Q CA -0.689 54.780 55.803 -0.556 0.000 0.927 155 Q CB 1.982 30.379 28.738 -0.569 0.000 1.229 155 Q HN 0.563 nan 8.270 nan 0.000 0.433 156 V N 3.556 123.289 119.914 -0.301 0.000 2.409 156 V HA 0.335 4.454 4.120 -0.001 0.000 0.291 156 V C -1.158 174.840 176.094 -0.160 0.000 1.020 156 V CA -0.781 61.450 62.300 -0.115 0.000 0.848 156 V CB 0.727 32.500 31.823 -0.085 0.000 0.990 156 V HN 0.664 nan 8.190 nan 0.000 0.430 157 Y N 2.028 122.402 120.300 0.124 0.000 2.328 157 Y HA 0.539 5.088 4.550 -0.001 0.000 0.337 157 Y C 0.621 176.523 175.900 0.003 0.000 0.966 157 Y CA -0.269 57.882 58.100 0.085 0.000 1.136 157 Y CB 2.104 40.628 38.460 0.107 0.000 1.170 157 Y HN 0.568 nan 8.280 nan 0.000 0.470 158 S N 4.588 120.306 115.700 0.030 0.000 2.640 158 S HA 0.438 4.908 4.470 -0.001 0.000 0.320 158 S C -1.105 173.405 174.600 -0.149 0.000 1.097 158 S CA -0.691 57.472 58.200 -0.062 0.000 1.092 158 S CB 0.083 63.098 63.200 -0.309 0.000 0.988 158 S HN 0.380 nan 8.310 nan 0.000 0.470 159 F N 2.390 122.313 119.950 -0.045 0.000 2.375 159 F HA 0.336 4.862 4.527 -0.001 0.000 0.362 159 F C 0.200 176.127 175.800 0.210 0.000 1.129 159 F CA -0.718 57.304 58.000 0.036 0.000 1.154 159 F CB 0.631 39.518 39.000 -0.188 0.000 1.205 159 F HN 0.191 nan 8.300 nan 0.000 0.513 160 V N 4.277 124.417 119.914 0.377 0.000 2.350 160 V HA 0.552 4.671 4.120 -0.001 0.000 0.276 160 V C 0.494 176.908 176.094 0.533 0.000 1.028 160 V CA -1.166 61.357 62.300 0.371 0.000 0.860 160 V CB 0.873 32.701 31.823 0.008 0.000 0.990 160 V HN 0.856 nan 8.190 nan 0.000 0.453 161 A N 4.050 127.208 122.820 0.564 0.000 2.531 161 A HA 0.171 4.491 4.320 -0.001 0.000 0.236 161 A C 0.912 178.542 177.584 0.076 0.000 1.062 161 A CA 0.074 52.175 52.037 0.106 0.000 0.760 161 A CB 0.114 19.158 19.000 0.073 0.000 0.995 161 A HN 0.909 nan 8.150 nan 0.000 0.501 162 Q N 0.016 119.784 119.800 -0.054 0.000 2.403 162 Q HA 0.094 4.434 4.340 -0.001 0.000 0.203 162 Q C -0.550 175.447 176.000 -0.006 0.000 0.932 162 Q CA 0.703 56.500 55.803 -0.009 0.000 0.945 162 Q CB 0.322 29.038 28.738 -0.036 0.000 1.045 162 Q HN 0.771 nan 8.270 nan 0.000 0.511 163 T N 0.323 114.875 114.554 -0.003 0.000 2.982 163 T HA 0.175 4.525 4.350 -0.001 0.000 0.321 163 T C -0.837 173.910 174.700 0.078 0.000 1.229 163 T CA -0.963 61.147 62.100 0.017 0.000 1.044 163 T CB 1.285 70.148 68.868 -0.008 0.000 1.184 163 T HN 0.030 nan 8.240 nan 0.000 0.477 164 N N 2.387 121.153 118.700 0.110 0.000 2.411 164 N HA 0.081 4.820 4.740 -0.001 0.000 0.265 164 N C -0.353 175.280 175.510 0.205 0.000 1.266 164 N CA 0.516 53.717 53.050 0.252 0.000 0.889 164 N CB 0.550 39.189 38.487 0.253 0.000 1.069 164 N HN 0.503 nan 8.380 nan 0.000 0.476 165 T N 0.871 115.636 114.554 0.351 0.000 3.029 165 T HA 0.133 4.483 4.350 -0.001 0.000 0.346 165 T C 1.614 176.455 174.700 0.235 0.000 1.211 165 T CA -0.652 61.611 62.100 0.272 0.000 1.009 165 T CB 0.337 69.404 68.868 0.331 0.000 1.084 165 T HN 0.513 nan 8.240 nan 0.000 0.536 166 T N -0.145 114.252 114.554 -0.261 0.000 3.067 166 T HA 0.059 4.409 4.350 -0.001 0.000 0.261 166 T C 0.546 175.000 174.700 -0.411 0.000 1.110 166 T CA 0.204 61.750 62.100 -0.923 0.000 1.113 166 T CB -0.123 68.246 68.868 -0.833 0.000 0.917 166 T HN 0.309 nan 8.240 nan 0.000 0.499 167 N N 0.944 119.616 118.700 -0.047 0.000 2.617 167 N HA 0.436 5.176 4.740 -0.001 0.000 0.263 167 N C -1.988 173.666 175.510 0.239 0.000 1.074 167 N CA -0.676 52.421 53.050 0.079 0.000 0.841 167 N CB 1.245 39.743 38.487 0.019 0.000 1.221 167 N HN 0.347 nan 8.380 nan 0.000 0.529 168 Y N 1.004 121.424 120.300 0.199 0.000 2.468 168 Y HA 0.737 5.287 4.550 -0.001 0.000 0.342 168 Y C -0.577 175.450 175.900 0.211 0.000 1.021 168 Y CA -0.851 57.406 58.100 0.262 0.000 1.079 168 Y CB 1.777 40.498 38.460 0.435 0.000 1.226 168 Y HN 0.321 nan 8.280 nan 0.000 0.460 169 S N 3.521 118.897 115.700 -0.540 0.000 2.720 169 S HA 0.808 5.278 4.470 -0.001 0.000 0.278 169 S C -0.782 173.406 174.600 -0.687 0.000 1.172 169 S CA 0.213 58.157 58.200 -0.427 0.000 1.019 169 S CB 0.375 63.473 63.200 -0.170 0.000 1.049 169 S HN 1.292 nan 8.310 nan 0.000 0.483 170 G N 1.917 110.403 108.800 -0.522 0.000 2.682 170 G HA2 0.552 4.512 3.960 -0.001 0.000 0.303 170 G HA3 0.552 4.512 3.960 -0.001 0.000 0.303 170 G C -2.170 172.730 174.900 -0.000 0.000 1.341 170 G CA -0.459 44.494 45.100 -0.245 0.000 0.784 170 G HN 0.525 nan 8.290 nan 0.000 0.497 171 D N -0.248 120.209 120.400 0.095 0.000 2.473 171 D HA 0.339 4.978 4.640 -0.001 0.000 0.253 171 D C 1.278 177.674 176.300 0.161 0.000 1.233 171 D CA -0.536 53.527 54.000 0.104 0.000 0.908 171 D CB 1.816 42.648 40.800 0.054 0.000 1.170 171 D HN 0.056 nan 8.370 nan 0.000 0.558 172 V N 4.014 124.006 119.914 0.131 0.000 2.688 172 V HA -0.226 3.893 4.120 -0.001 0.000 0.256 172 V C 2.321 178.492 176.094 0.129 0.000 1.084 172 V CA 1.434 63.758 62.300 0.041 0.000 1.103 172 V CB -0.392 31.292 31.823 -0.232 0.000 0.688 172 V HN 0.407 nan 8.190 nan 0.000 0.480 173 K N 1.050 121.541 120.400 0.151 0.000 2.147 173 K HA -0.143 4.176 4.320 -0.001 0.000 0.205 173 K C 1.827 178.479 176.600 0.086 0.000 1.049 173 K CA 1.288 57.681 56.287 0.176 0.000 0.936 173 K CB -0.394 32.161 32.500 0.092 0.000 0.722 173 K HN 0.468 nan 8.250 nan 0.000 0.446 174 N N -0.156 118.541 118.700 -0.006 0.000 2.149 174 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 174 N C 1.595 176.902 175.510 -0.337 0.000 1.019 174 N CA 1.334 54.278 53.050 -0.176 0.000 0.857 174 N CB -0.306 38.006 38.487 -0.292 0.000 0.997 174 N HN 0.189 nan 8.380 nan 0.000 0.426 175 F N 0.247 119.937 119.950 -0.434 0.000 2.113 175 F HA -0.007 4.520 4.527 -0.001 0.000 0.297 175 F C 2.163 177.655 175.800 -0.513 0.000 1.103 175 F CA 0.742 58.288 58.000 -0.757 0.000 1.248 175 F CB -0.864 37.423 39.000 -1.189 0.000 0.999 175 F HN -0.061 nan 8.300 nan 0.000 0.475 176 F N 0.506 120.363 119.950 -0.156 0.000 2.134 176 F HA -0.222 4.304 4.527 -0.001 0.000 0.299 176 F C 2.222 177.933 175.800 -0.148 0.000 1.097 176 F CA 1.027 58.889 58.000 -0.229 0.000 1.264 176 F CB -0.676 38.227 39.000 -0.162 0.000 1.001 176 F HN -0.073 nan 8.300 nan 0.000 0.479 177 N N -0.441 118.309 118.700 0.083 0.000 2.149 177 N HA -0.247 4.493 4.740 -0.001 0.000 0.188 177 N C 1.664 177.159 175.510 -0.024 0.000 1.019 177 N CA 1.241 54.304 53.050 0.022 0.000 0.857 177 N CB -0.840 37.646 38.487 -0.002 0.000 0.997 177 N HN 0.354 nan 8.380 nan 0.000 0.426 178 Y N 1.477 121.694 120.300 -0.138 0.000 2.145 178 Y HA -0.069 4.480 4.550 -0.001 0.000 0.286 178 Y C 2.105 177.946 175.900 -0.098 0.000 1.145 178 Y CA 1.351 59.381 58.100 -0.117 0.000 1.148 178 Y CB -0.332 38.045 38.460 -0.139 0.000 0.981 178 Y HN -0.024 nan 8.280 nan 0.000 0.507 179 L N 0.052 121.210 121.223 -0.109 0.000 2.056 179 L HA -0.200 4.139 4.340 -0.001 0.000 0.207 179 L C 2.791 179.565 176.870 -0.160 0.000 1.078 179 L CA 1.539 56.219 54.840 -0.266 0.000 0.749 179 L CB -0.673 41.083 42.059 -0.506 0.000 0.901 179 L HN 0.174 nan 8.230 nan 0.000 0.433 180 R N 0.625 121.107 120.500 -0.031 0.000 2.073 180 R HA -0.181 4.159 4.340 -0.001 0.000 0.234 180 R C 1.322 177.576 176.300 -0.077 0.000 1.134 180 R CA 2.065 58.184 56.100 0.032 0.000 0.952 180 R CB -0.237 30.101 30.300 0.063 0.000 0.850 180 R HN 0.350 nan 8.270 nan 0.000 0.433 181 D N -0.371 119.941 120.400 -0.146 0.000 2.348 181 D HA 0.007 4.647 4.640 -0.001 0.000 0.211 181 D C 0.717 176.869 176.300 -0.246 0.000 0.998 181 D CA 0.516 54.414 54.000 -0.170 0.000 0.873 181 D CB 0.146 40.856 40.800 -0.150 0.000 0.925 181 D HN 0.332 nan 8.370 nan 0.000 0.524 182 N N -0.384 118.091 118.700 -0.376 0.000 2.211 182 N HA 0.032 4.772 4.740 -0.001 0.000 0.216 182 N C 0.826 176.177 175.510 -0.265 0.000 1.240 182 N CA 0.103 52.914 53.050 -0.399 0.000 0.895 182 N CB 0.997 39.007 38.487 -0.796 0.000 1.102 182 N HN -0.106 nan 8.380 nan 0.000 0.498 183 K N 0.222 120.483 120.400 -0.232 0.000 2.447 183 K HA 0.313 4.632 4.320 -0.001 0.000 0.205 183 K C 0.540 177.117 176.600 -0.038 0.000 1.059 183 K CA 0.065 56.274 56.287 -0.131 0.000 1.065 183 K CB 0.588 32.970 32.500 -0.197 0.000 0.885 183 K HN 0.147 nan 8.250 nan 0.000 0.545 184 G N 1.057 109.831 108.800 -0.043 0.000 2.179 184 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.257 184 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.257 184 G C -0.261 174.654 174.900 0.026 0.000 1.010 184 G CA 0.424 45.522 45.100 -0.004 0.000 0.736 184 G HN 0.393 nan 8.290 nan 0.000 0.513 185 Y N 0.989 121.210 120.300 -0.131 0.000 2.544 185 Y HA 0.369 4.919 4.550 -0.001 0.000 0.330 185 Y C 0.767 176.579 175.900 -0.146 0.000 1.136 185 Y CA -0.501 57.483 58.100 -0.194 0.000 1.417 185 Y CB 0.538 38.821 38.460 -0.295 0.000 1.229 185 Y HN 0.149 nan 8.280 nan 0.000 0.532 186 N N 5.350 123.656 118.700 -0.657 0.000 2.971 186 N HA 0.112 4.852 4.740 -0.001 0.000 0.294 186 N C 0.720 175.846 175.510 -0.639 0.000 1.210 186 N CA 0.576 53.334 53.050 -0.486 0.000 1.157 186 N CB -0.042 38.267 38.487 -0.297 0.000 1.450 186 N HN 0.791 nan 8.380 nan 0.000 0.527 187 A N 2.057 124.624 122.820 -0.422 0.000 1.978 187 A HA -0.111 4.209 4.320 -0.001 0.000 0.220 187 A C 2.157 179.596 177.584 -0.241 0.000 1.170 187 A CA 1.652 53.557 52.037 -0.220 0.000 0.636 187 A CB -0.679 18.328 19.000 0.011 0.000 0.810 187 A HN 0.599 nan 8.150 nan 0.000 0.448 188 A N -1.105 121.590 122.820 -0.208 0.000 2.015 188 A HA 0.222 4.541 4.320 -0.001 0.000 0.219 188 A C 2.085 179.537 177.584 -0.219 0.000 1.163 188 A CA 1.693 53.619 52.037 -0.184 0.000 0.646 188 A CB -0.660 18.263 19.000 -0.128 0.000 0.806 188 A HN 0.784 nan 8.150 nan 0.000 0.448 189 G N -2.077 106.587 108.800 -0.227 0.000 3.062 189 G HA2 0.240 4.199 3.960 -0.001 0.000 0.228 189 G HA3 0.240 4.199 3.960 -0.001 0.000 0.228 189 G C 0.411 175.207 174.900 -0.173 0.000 1.094 189 G CA -0.210 44.786 45.100 -0.174 0.000 0.782 189 G HN 0.331 nan 8.290 nan 0.000 0.541 190 Q N 0.603 120.245 119.800 -0.263 0.000 2.256 190 Q HA 0.358 4.698 4.340 -0.001 0.000 0.254 190 Q C -1.316 174.565 176.000 -0.199 0.000 0.916 190 Q CA -0.397 55.317 55.803 -0.147 0.000 0.932 190 Q CB 1.601 30.215 28.738 -0.207 0.000 1.207 190 Q HN 0.371 nan 8.270 nan 0.000 0.426 191 Y N 0.121 120.395 120.300 -0.043 0.000 2.334 191 Y HA 0.211 4.760 4.550 -0.001 0.000 0.328 191 Y C 0.460 176.344 175.900 -0.026 0.000 1.130 191 Y CA -0.776 57.299 58.100 -0.042 0.000 1.163 191 Y CB 1.250 39.706 38.460 -0.007 0.000 1.207 191 Y HN 0.230 nan 8.280 nan 0.000 0.471 192 V N 5.733 125.694 119.914 0.078 0.000 2.387 192 V HA 0.001 4.121 4.120 -0.001 0.000 0.260 192 V C 0.920 177.110 176.094 0.160 0.000 1.054 192 V CA 0.214 62.556 62.300 0.069 0.000 0.967 192 V CB -0.153 31.659 31.823 -0.018 0.000 1.036 192 V HN 0.818 nan 8.190 nan 0.000 0.481 193 L N 3.548 124.888 121.223 0.196 0.000 2.209 193 L HA 0.123 4.462 4.340 -0.001 0.000 0.207 193 L C 1.053 178.062 176.870 0.232 0.000 1.094 193 L CA 0.746 55.702 54.840 0.193 0.000 0.790 193 L CB -0.058 42.106 42.059 0.176 0.000 0.932 193 L HN 0.811 nan 8.230 nan 0.000 0.447 194 S N -2.299 113.578 115.700 0.295 0.000 2.596 194 S HA 0.440 4.910 4.470 -0.001 0.000 0.270 194 S C -1.328 173.510 174.600 0.398 0.000 1.155 194 S CA -0.629 57.778 58.200 0.345 0.000 0.827 194 S CB 1.991 65.444 63.200 0.422 0.000 1.130 194 S HN 0.121 nan 8.310 nan 0.000 0.467 195 Y N 1.146 121.623 120.300 0.294 0.000 2.359 195 Y HA 0.381 4.931 4.550 -0.001 0.000 0.336 195 Y C -1.017 175.164 175.900 0.468 0.000 1.098 195 Y CA -0.542 57.777 58.100 0.364 0.000 1.272 195 Y CB 0.899 39.551 38.460 0.320 0.000 1.112 195 Y HN 0.852 nan 8.280 nan 0.000 0.481 196 Q N 3.967 124.192 119.800 0.709 0.000 2.416 196 Q HA 0.563 4.903 4.340 -0.001 0.000 0.279 196 Q C -1.926 174.295 176.000 0.370 0.000 1.101 196 Q CA -1.154 54.909 55.803 0.435 0.000 0.830 196 Q CB 3.601 32.578 28.738 0.399 0.000 1.402 196 Q HN 0.555 nan 8.270 nan 0.000 0.445 197 F N -0.485 119.257 119.950 -0.347 0.000 2.604 197 F HA 0.707 5.234 4.527 -0.001 0.000 0.316 197 F C -0.549 174.965 175.800 -0.476 0.000 1.136 197 F CA 0.019 57.672 58.000 -0.578 0.000 0.989 197 F CB 1.732 39.917 39.000 -1.358 0.000 1.258 197 F HN 0.642 nan 8.300 nan 0.000 0.451 198 G N 2.061 110.257 108.800 -1.007 0.000 2.474 198 G HA2 0.475 4.434 3.960 -0.001 0.000 0.234 198 G HA3 0.475 4.434 3.960 -0.001 0.000 0.234 198 G C -1.567 172.949 174.900 -0.639 0.000 1.204 198 G CA -0.069 44.561 45.100 -0.782 0.000 0.939 198 G HN 0.743 nan 8.290 nan 0.000 0.491 199 T N 0.081 114.408 114.554 -0.378 0.000 2.952 199 T HA 0.596 4.946 4.350 -0.001 0.000 0.305 199 T C -1.674 172.953 174.700 -0.121 0.000 1.064 199 T CA -0.358 61.605 62.100 -0.229 0.000 1.008 199 T CB 1.801 70.584 68.868 -0.141 0.000 1.078 199 T HN 0.362 nan 8.240 nan 0.000 0.459 200 E N 5.537 125.632 120.200 -0.176 0.000 2.102 200 E HA 0.380 4.729 4.350 -0.001 0.000 0.263 200 E C -2.472 173.893 176.600 -0.391 0.000 0.894 200 E CA -1.945 54.291 56.400 -0.274 0.000 0.746 200 E CB 1.781 31.318 29.700 -0.271 0.000 1.129 200 E HN 0.439 nan 8.360 nan 0.000 0.416 201 P HA 0.269 nan 4.420 nan 0.000 0.290 201 P C -0.634 176.229 177.300 -0.728 0.000 1.283 201 P CA -0.467 62.161 63.100 -0.787 0.000 0.869 201 P CB 1.230 31.843 31.700 -1.812 0.000 1.100 202 F N -0.381 119.283 119.950 -0.477 0.000 2.536 202 F HA 0.213 4.739 4.527 -0.001 0.000 0.278 202 F C 1.381 177.077 175.800 -0.174 0.000 0.945 202 F CA 0.984 58.792 58.000 -0.319 0.000 1.244 202 F CB -0.407 38.489 39.000 -0.174 0.000 1.118 202 F HN 0.297 nan 8.300 nan 0.000 0.725 203 T N -2.041 112.636 114.554 0.205 0.000 2.843 203 T HA 0.713 5.063 4.350 -0.001 0.000 0.302 203 T C -0.152 174.796 174.700 0.413 0.000 1.232 203 T CA -0.433 61.834 62.100 0.279 0.000 1.009 203 T CB 1.658 70.639 68.868 0.188 0.000 1.254 203 T HN 0.924 nan 8.240 nan 0.000 0.504 204 G N 0.786 109.815 108.800 0.381 0.000 2.384 204 G HA2 0.383 4.342 3.960 -0.001 0.000 0.204 204 G HA3 0.383 4.342 3.960 -0.001 0.000 0.204 204 G C -0.474 174.502 174.900 0.127 0.000 1.237 204 G CA 0.109 45.359 45.100 0.250 0.000 1.060 204 G HN 2.306 nan 8.290 nan 0.000 0.514 205 S N -0.782 114.764 115.700 -0.256 0.000 2.575 205 S HA 0.938 5.408 4.470 -0.001 0.000 0.278 205 S C -0.122 173.900 174.600 -0.962 0.000 1.139 205 S CA 0.702 58.535 58.200 -0.612 0.000 0.954 205 S CB 1.707 64.720 63.200 -0.311 0.000 1.054 205 S HN 2.596 nan 8.310 nan 0.000 0.483 206 G N 0.674 108.519 108.800 -1.591 0.000 2.660 206 G HA2 0.677 4.636 3.960 -0.001 0.000 0.290 206 G HA3 0.677 4.636 3.960 -0.001 0.000 0.290 206 G C -1.555 172.877 174.900 -0.779 0.000 1.432 206 G CA -0.728 43.742 45.100 -1.050 0.000 0.807 206 G HN 0.773 nan 8.290 nan 0.000 0.485 207 T N 0.787 115.179 114.554 -0.270 0.000 2.949 207 T HA 0.407 4.756 4.350 -0.001 0.000 0.300 207 T C -1.065 173.407 174.700 -0.380 0.000 0.988 207 T CA -0.323 61.634 62.100 -0.239 0.000 0.993 207 T CB 1.391 70.161 68.868 -0.164 0.000 0.984 207 T HN 0.576 nan 8.240 nan 0.000 0.442 208 L N 4.317 125.198 121.223 -0.569 0.000 2.255 208 L HA 0.617 4.957 4.340 -0.001 0.000 0.289 208 L C -0.232 176.353 176.870 -0.475 0.000 1.046 208 L CA -0.348 53.967 54.840 -0.874 0.000 0.816 208 L CB 0.549 41.997 42.059 -1.018 0.000 1.197 208 L HN 0.504 nan 8.230 nan 0.000 0.427 209 N N 3.682 122.203 118.700 -0.298 0.000 2.422 209 N HA 0.381 5.121 4.740 -0.001 0.000 0.266 209 N C -1.315 174.096 175.510 -0.166 0.000 1.007 209 N CA -0.454 52.474 53.050 -0.204 0.000 0.941 209 N CB 1.360 39.766 38.487 -0.136 0.000 1.115 209 N HN 0.393 nan 8.380 nan 0.000 0.492 210 V N 4.024 123.746 119.914 -0.319 0.000 2.270 210 V HA 0.333 4.452 4.120 -0.001 0.000 0.263 210 V C 1.279 177.355 176.094 -0.030 0.000 1.066 210 V CA -0.409 61.776 62.300 -0.191 0.000 0.857 210 V CB 0.114 31.594 31.823 -0.572 0.000 1.099 210 V HN 0.896 nan 8.190 nan 0.000 0.476 211 A N 3.333 126.182 122.820 0.049 0.000 2.019 211 A HA 0.057 4.377 4.320 -0.001 0.000 0.219 211 A C 1.185 178.827 177.584 0.097 0.000 1.164 211 A CA 1.560 53.632 52.037 0.058 0.000 0.644 211 A CB 0.066 19.091 19.000 0.042 0.000 0.805 211 A HN 0.791 nan 8.150 nan 0.000 0.449 212 S N -3.262 112.527 115.700 0.148 0.000 2.548 212 S HA 0.467 4.937 4.470 -0.001 0.000 0.278 212 S C -2.276 172.495 174.600 0.285 0.000 1.150 212 S CA -0.421 57.883 58.200 0.173 0.000 0.907 212 S CB 0.835 64.097 63.200 0.103 0.000 1.108 212 S HN 0.679 nan 8.310 nan 0.000 0.459 213 W N 3.942 125.283 121.300 0.068 0.000 3.211 213 W HA 0.599 5.259 4.660 -0.001 0.000 0.335 213 W C -1.040 175.523 176.519 0.073 0.000 1.113 213 W CA -0.128 57.253 57.345 0.061 0.000 1.235 213 W CB 1.604 31.162 29.460 0.163 0.000 1.365 213 W HN 0.815 nan 8.180 nan 0.000 0.476 214 T N 2.165 116.328 114.554 -0.652 0.000 2.900 214 T HA 0.936 5.285 4.350 -0.001 0.000 0.295 214 T C -0.931 173.225 174.700 -0.907 0.000 1.044 214 T CA -0.560 61.215 62.100 -0.541 0.000 0.995 214 T CB 1.765 70.502 68.868 -0.220 0.000 1.072 214 T HN 1.286 nan 8.240 nan 0.000 0.473 215 A N 1.623 124.016 122.820 -0.711 0.000 2.577 215 A HA 0.886 5.205 4.320 -0.001 0.000 0.297 215 A C -0.417 176.905 177.584 -0.438 0.000 1.060 215 A CA -0.470 51.105 52.037 -0.770 0.000 0.697 215 A CB 1.177 19.303 19.000 -1.456 0.000 1.281 215 A HN 2.046 nan 8.150 nan 0.000 0.402 216 S N 0.440 116.027 115.700 -0.188 0.000 2.588 216 S HA 0.826 5.295 4.470 -0.001 0.000 0.269 216 S C -1.194 173.497 174.600 0.151 0.000 1.157 216 S CA -0.677 57.507 58.200 -0.027 0.000 0.824 216 S CB 0.998 64.185 63.200 -0.021 0.000 1.126 216 S HN 0.889 nan 8.310 nan 0.000 0.464 217 I N 2.140 122.787 120.570 0.129 0.000 2.436 217 I HA 0.459 4.629 4.170 -0.001 0.000 0.289 217 I C -0.658 175.503 176.117 0.074 0.000 1.010 217 I CA -0.725 60.656 61.300 0.136 0.000 1.098 217 I CB 1.761 39.846 38.000 0.142 0.000 1.266 217 I HN 0.602 nan 8.210 nan 0.000 0.434 218 N N 0.000 118.736 118.700 0.059 0.000 1.763 218 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 218 N CA 0.000 53.072 53.050 0.037 0.000 0.885 218 N CB 0.000 38.506 38.487 0.032 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667