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 1oa2_1_D DATA FIRST_RESID 2 DATA SEQUENCE TScDQWATFT GNGYTVSNNL WGASAGSGFG cVTVVSLSGG 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 0.000 174.794 174.700 0.157 0.000 1.109 2 T CA 0.000 62.080 62.100 -0.034 0.000 1.349 2 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 3 S N -0.030 115.824 115.700 0.256 0.000 2.537 3 S HA 0.552 5.022 4.470 0.000 0.000 0.270 3 S C -0.104 174.583 174.600 0.144 0.000 1.142 3 S CA -0.596 57.733 58.200 0.215 0.000 0.870 3 S CB 1.027 64.387 63.200 0.268 0.000 1.112 3 S HN 0.898 nan 8.310 nan 0.000 0.466 4 c N 1.864 120.515 118.600 0.085 0.000 3.183 4 c HA 0.380 4.950 4.570 0.000 0.000 0.285 4 c C 0.150 174.263 174.090 0.039 0.000 1.313 4 c CA -0.738 55.637 56.329 0.077 0.000 1.711 4 c CB -1.296 41.239 42.510 0.042 0.000 2.135 4 c HN 0.732 nan 8.230 nan 0.000 0.651 5 D N 1.447 121.859 120.400 0.020 0.000 2.443 5 D HA -0.036 4.604 4.640 0.000 0.000 0.239 5 D C 1.075 177.328 176.300 -0.079 0.000 1.136 5 D CA 0.345 54.337 54.000 -0.013 0.000 0.879 5 D CB 0.612 41.415 40.800 0.006 0.000 1.195 5 D HN 0.399 nan 8.370 nan 0.000 0.443 6 Q N 1.491 121.186 119.800 -0.175 0.000 2.133 6 Q HA -0.195 4.145 4.340 0.000 0.000 0.208 6 Q C 0.410 176.035 176.000 -0.625 0.000 0.991 6 Q CA 1.742 57.257 55.803 -0.480 0.000 0.867 6 Q CB 0.058 28.374 28.738 -0.703 0.000 0.911 6 Q HN 0.654 nan 8.270 nan 0.000 0.417 7 W N -0.045 121.247 121.300 -0.014 0.000 2.693 7 W HA 0.559 5.219 4.660 0.000 0.000 0.415 7 W C -0.289 176.173 176.519 -0.096 0.000 0.932 7 W CA -0.673 56.648 57.345 -0.040 0.000 2.200 7 W CB 0.326 29.766 29.460 -0.032 0.000 1.188 7 W HN 0.057 nan 8.180 nan 0.000 0.665 8 A N 1.666 124.487 122.820 0.002 0.000 2.511 8 A HA 0.471 4.791 4.320 0.000 0.000 0.242 8 A C 0.611 178.003 177.584 -0.320 0.000 1.069 8 A CA 0.773 52.700 52.037 -0.184 0.000 0.763 8 A CB 0.045 18.922 19.000 -0.205 0.000 1.001 8 A HN 0.219 nan 8.150 nan 0.000 0.498 9 T N -0.669 113.583 114.554 -0.504 0.000 2.909 9 T HA 0.711 5.062 4.350 0.000 0.000 0.299 9 T C -0.979 173.285 174.700 -0.727 0.000 1.073 9 T CA -0.527 61.295 62.100 -0.463 0.000 0.999 9 T CB 1.015 69.785 68.868 -0.162 0.000 1.098 9 T HN 0.369 nan 8.240 nan 0.000 0.477 10 F N 1.750 121.693 119.950 -0.013 0.000 2.500 10 F HA 0.493 5.020 4.527 0.000 0.000 0.349 10 F C 0.841 176.642 175.800 0.001 0.000 1.127 10 F CA -0.710 57.286 58.000 -0.007 0.000 0.998 10 F CB 1.757 40.743 39.000 -0.023 0.000 1.237 10 F HN 0.803 nan 8.300 nan 0.000 0.439 11 T N -0.240 114.409 114.554 0.158 0.000 2.881 11 T HA 0.919 5.269 4.350 0.000 0.000 0.278 11 T C 0.466 175.246 174.700 0.133 0.000 0.982 11 T CA -0.280 61.892 62.100 0.121 0.000 0.989 11 T CB 2.078 70.996 68.868 0.083 0.000 1.058 11 T HN 0.808 nan 8.240 nan 0.000 0.529 12 G N 0.086 108.963 108.800 0.129 0.000 2.725 12 G HA2 0.149 4.110 3.960 0.000 0.000 0.098 12 G HA3 0.149 4.110 3.960 0.000 0.000 0.098 12 G C -1.068 173.913 174.900 0.135 0.000 1.188 12 G CA -0.887 44.286 45.100 0.122 0.000 1.237 12 G HN 0.598 nan 8.290 nan 0.000 0.596 13 N N 2.061 120.850 118.700 0.147 0.000 3.027 13 N HA 0.272 5.012 4.740 0.000 0.000 0.309 13 N C 1.275 176.958 175.510 0.288 0.000 1.222 13 N CA 1.071 54.218 53.050 0.161 0.000 1.187 13 N CB 0.208 38.755 38.487 0.100 0.000 1.458 13 N HN 1.448 nan 8.380 nan 0.000 0.535 14 G N 0.569 109.496 108.800 0.212 0.000 2.166 14 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 14 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 14 G C -0.520 174.455 174.900 0.126 0.000 0.986 14 G CA 0.422 45.617 45.100 0.159 0.000 0.683 14 G HN 0.488 nan 8.290 nan 0.000 0.527 15 Y N -0.550 119.799 120.300 0.082 0.000 2.524 15 Y HA 0.664 5.214 4.550 0.000 0.000 0.347 15 Y C 0.369 176.314 175.900 0.076 0.000 1.005 15 Y CA -0.651 57.514 58.100 0.107 0.000 1.025 15 Y CB 2.332 40.870 38.460 0.130 0.000 1.275 15 Y HN 0.095 nan 8.280 nan 0.000 0.460 16 T N 2.371 117.042 114.554 0.194 0.000 2.886 16 T HA 0.596 4.947 4.350 0.000 0.000 0.292 16 T C -1.195 173.482 174.700 -0.039 0.000 1.012 16 T CA -0.665 61.486 62.100 0.086 0.000 0.982 16 T CB 1.568 70.470 68.868 0.057 0.000 1.018 16 T HN 0.284 nan 8.240 nan 0.000 0.451 17 V N 2.844 122.707 119.914 -0.085 0.000 2.459 17 V HA 0.662 4.782 4.120 0.000 0.000 0.295 17 V C -0.267 175.719 176.094 -0.180 0.000 1.029 17 V CA -0.501 61.608 62.300 -0.318 0.000 0.874 17 V CB 1.867 33.461 31.823 -0.382 0.000 0.985 17 V HN 1.008 nan 8.190 nan 0.000 0.438 18 S N 3.193 118.729 115.700 -0.274 0.000 2.538 18 S HA 0.351 4.821 4.470 0.000 0.000 0.288 18 S C 0.668 175.188 174.600 -0.133 0.000 1.108 18 S CA -0.593 57.516 58.200 -0.152 0.000 0.971 18 S CB 1.812 64.969 63.200 -0.072 0.000 1.041 18 S HN 0.765 nan 8.310 nan 0.000 0.483 19 N N 2.459 121.117 118.700 -0.070 0.000 2.135 19 N HA -0.053 4.687 4.740 0.000 0.000 0.186 19 N C 0.479 175.941 175.510 -0.081 0.000 1.027 19 N CA 0.980 54.004 53.050 -0.043 0.000 0.849 19 N CB -0.372 38.100 38.487 -0.026 0.000 1.002 19 N HN 0.877 nan 8.380 nan 0.000 0.425 20 N N -0.442 118.235 118.700 -0.039 0.000 2.714 20 N HA -0.189 4.551 4.740 0.000 0.000 0.253 20 N C -1.147 174.234 175.510 -0.215 0.000 1.024 20 N CA -0.060 53.016 53.050 0.044 0.000 0.726 20 N CB -1.169 37.425 38.487 0.178 0.000 0.908 20 N HN 0.281 nan 8.380 nan 0.000 0.542 21 L N 1.640 122.586 121.223 -0.462 0.000 2.533 21 L HA 0.116 4.456 4.340 0.000 0.000 0.239 21 L C 1.895 178.420 176.870 -0.576 0.000 1.376 21 L CA -0.541 54.001 54.840 -0.496 0.000 1.240 21 L CB -0.858 41.026 42.059 -0.291 0.000 1.487 21 L HN 0.406 nan 8.230 nan 0.000 0.419 22 W N 0.103 121.166 121.300 -0.396 0.000 2.519 22 W HA 0.074 4.734 4.660 0.000 0.000 0.266 22 W C 0.825 177.226 176.519 -0.198 0.000 1.253 22 W CA 0.492 57.704 57.345 -0.221 0.000 1.274 22 W CB -0.281 29.216 29.460 0.062 0.000 1.114 22 W HN 0.457 nan 8.180 nan 0.000 0.596 23 G N 0.227 108.837 108.800 -0.317 0.000 3.605 23 G HA2 0.322 4.282 3.960 0.000 0.000 0.277 23 G HA3 0.322 4.282 3.960 0.000 0.000 0.277 23 G C 1.436 176.054 174.900 -0.470 0.000 1.093 23 G CA 0.255 45.165 45.100 -0.317 0.000 0.821 23 G HN 0.224 nan 8.290 nan 0.000 0.532 24 A N 0.666 123.245 122.820 -0.401 0.000 2.024 24 A HA -0.035 4.285 4.320 0.000 0.000 0.220 24 A C 2.421 179.935 177.584 -0.118 0.000 1.164 24 A CA 2.024 53.886 52.037 -0.292 0.000 0.643 24 A CB -0.257 18.736 19.000 -0.011 0.000 0.806 24 A HN 0.292 nan 8.150 nan 0.000 0.451 25 S N -0.493 115.158 115.700 -0.082 0.000 2.561 25 S HA 0.205 4.675 4.470 0.000 0.000 0.225 25 S C 1.777 176.353 174.600 -0.040 0.000 0.977 25 S CA 0.581 58.768 58.200 -0.020 0.000 0.926 25 S CB -0.123 63.082 63.200 0.007 0.000 0.769 25 S HN 0.760 nan 8.310 nan 0.000 0.533 26 A N 0.839 123.588 122.820 -0.117 0.000 2.208 26 A HA 0.562 4.882 4.320 0.000 0.000 0.209 26 A C 1.170 178.707 177.584 -0.078 0.000 1.161 26 A CA 0.785 52.756 52.037 -0.111 0.000 0.782 26 A CB -0.123 18.767 19.000 -0.183 0.000 0.816 26 A HN 0.532 nan 8.150 nan 0.000 0.477 27 G N -1.448 107.330 108.800 -0.038 0.000 2.604 27 G HA2 0.489 4.449 3.960 0.000 0.000 0.242 27 G HA3 0.489 4.449 3.960 0.000 0.000 0.242 27 G C -0.801 174.217 174.900 0.196 0.000 1.208 27 G CA 0.395 45.539 45.100 0.074 0.000 0.912 27 G HN 0.965 nan 8.290 nan 0.000 0.502 28 S N -1.481 114.393 115.700 0.290 0.000 2.549 28 S HA 0.944 5.415 4.470 0.000 0.000 0.280 28 S C 0.042 174.762 174.600 0.200 0.000 1.109 28 S CA 0.556 58.907 58.200 0.251 0.000 0.905 28 S CB 1.905 65.179 63.200 0.122 0.000 1.081 28 S HN 2.656 nan 8.310 nan 0.000 0.477 29 G N 0.910 109.651 108.800 -0.099 0.000 2.347 29 G HA2 0.416 4.376 3.960 0.000 0.000 0.224 29 G HA3 0.416 4.376 3.960 0.000 0.000 0.224 29 G C -1.442 172.971 174.900 -0.810 0.000 1.318 29 G CA -0.146 44.620 45.100 -0.556 0.000 1.016 29 G HN 1.939 nan 8.290 nan 0.000 0.469 30 F N -1.313 117.843 119.950 -1.323 0.000 2.713 30 F HA 0.854 5.382 4.527 0.000 0.000 0.311 30 F C -0.150 175.275 175.800 -0.626 0.000 1.141 30 F CA -0.530 56.994 58.000 -0.792 0.000 0.939 30 F CB 1.468 40.251 39.000 -0.362 0.000 1.325 30 F HN 1.378 nan 8.300 nan 0.000 0.453 31 G N 0.304 109.131 108.800 0.044 0.000 2.638 31 G HA2 0.614 4.574 3.960 0.000 0.000 0.302 31 G HA3 0.614 4.574 3.960 0.000 0.000 0.302 31 G C -2.131 172.958 174.900 0.315 0.000 1.365 31 G CA -0.966 44.264 45.100 0.217 0.000 0.987 31 G HN 0.969 nan 8.290 nan 0.000 0.495 32 c N 0.819 119.622 118.600 0.338 0.000 2.797 32 c HA 0.840 5.410 4.570 0.000 0.000 0.306 32 c C 0.150 174.380 174.090 0.233 0.000 1.207 32 c CA -0.762 55.719 56.329 0.253 0.000 1.507 32 c CB 0.964 43.612 42.510 0.229 0.000 2.028 32 c HN 0.911 nan 8.230 nan 0.000 0.475 33 V N -0.075 119.961 119.914 0.204 0.000 2.769 33 V HA 0.914 5.034 4.120 0.000 0.000 0.312 33 V C -0.478 175.674 176.094 0.097 0.000 1.061 33 V CA -0.142 62.283 62.300 0.209 0.000 0.931 33 V CB 1.760 33.732 31.823 0.248 0.000 1.010 33 V HN 0.853 nan 8.190 nan 0.000 0.433 34 T N 3.328 117.829 114.554 -0.089 0.000 2.881 34 T HA 0.476 4.827 4.350 0.000 0.000 0.291 34 T C -0.637 173.929 174.700 -0.223 0.000 0.990 34 T CA -0.298 61.632 62.100 -0.284 0.000 0.976 34 T CB 1.417 69.924 68.868 -0.601 0.000 0.970 34 T HN 1.220 nan 8.240 nan 0.000 0.438 35 V N 5.459 125.258 119.914 -0.190 0.000 2.406 35 V HA 0.368 4.489 4.120 0.000 0.000 0.272 35 V C 0.687 176.745 176.094 -0.060 0.000 1.043 35 V CA 0.040 62.303 62.300 -0.063 0.000 0.915 35 V CB 0.820 32.579 31.823 -0.105 0.000 0.988 35 V HN 0.760 nan 8.190 nan 0.000 0.466 36 V N 5.027 124.962 119.914 0.036 0.000 2.535 36 V HA 0.177 4.298 4.120 0.000 0.000 0.246 36 V C 1.024 177.133 176.094 0.025 0.000 1.045 36 V CA 1.559 63.881 62.300 0.037 0.000 1.058 36 V CB 0.280 32.154 31.823 0.085 0.000 0.689 36 V HN 0.985 nan 8.190 nan 0.000 0.461 37 S N -1.589 114.138 115.700 0.045 0.000 2.543 37 S HA 0.590 5.061 4.470 0.000 0.000 0.274 37 S C -1.097 173.517 174.600 0.023 0.000 1.149 37 S CA -0.551 57.661 58.200 0.021 0.000 0.866 37 S CB 1.791 65.001 63.200 0.017 0.000 1.111 37 S HN 0.097 nan 8.310 nan 0.000 0.457 38 L N 2.606 123.825 121.223 -0.007 0.000 3.393 38 L HA 0.380 4.721 4.340 0.000 0.000 0.319 38 L C -0.595 176.230 176.870 -0.075 0.000 1.309 38 L CA -0.041 54.787 54.840 -0.020 0.000 0.962 38 L CB 0.933 43.019 42.059 0.045 0.000 1.391 38 L HN 0.556 nan 8.230 nan 0.000 0.607 39 S N -0.261 115.376 115.700 -0.106 0.000 2.456 39 S HA 0.503 4.973 4.470 0.000 0.000 0.316 39 S C 0.948 175.442 174.600 -0.177 0.000 1.089 39 S CA -0.108 58.034 58.200 -0.097 0.000 1.101 39 S CB 1.645 64.823 63.200 -0.036 0.000 0.995 39 S HN 0.484 nan 8.310 nan 0.000 0.468 40 G N 2.030 110.727 108.800 -0.172 0.000 2.379 40 G HA2 0.144 4.104 3.960 0.000 0.000 0.297 40 G HA3 0.144 4.104 3.960 0.000 0.000 0.297 40 G C 0.516 175.200 174.900 -0.360 0.000 1.004 40 G CA 0.377 45.384 45.100 -0.155 0.000 0.921 40 G HN 1.529 nan 8.290 nan 0.000 0.511 41 G N -2.414 105.838 108.800 -0.913 0.000 2.312 41 G HA2 0.638 4.598 3.960 0.000 0.000 0.347 41 G HA3 0.638 4.598 3.960 0.000 0.000 0.347 41 G C -0.543 174.051 174.900 -0.511 0.000 1.564 41 G CA 0.427 45.061 45.100 -0.777 0.000 0.981 41 G HN 2.020 nan 8.290 nan 0.000 0.678 42 A N 0.228 123.017 122.820 -0.052 0.000 2.271 42 A HA 0.876 5.196 4.320 0.000 0.000 0.317 42 A C 0.264 178.105 177.584 0.428 0.000 1.245 42 A CA 0.211 52.397 52.037 0.247 0.000 0.857 42 A CB 1.556 20.832 19.000 0.460 0.000 1.175 42 A HN 1.987 nan 8.150 nan 0.000 0.512 43 S N 4.683 120.585 115.700 0.338 0.000 2.596 43 S HA 0.823 5.294 4.470 0.000 0.000 0.318 43 S C -0.929 173.895 174.600 0.373 0.000 1.097 43 S CA -0.447 57.933 58.200 0.300 0.000 1.080 43 S CB 0.263 63.553 63.200 0.149 0.000 0.991 43 S HN 1.137 nan 8.310 nan 0.000 0.471 44 W N 4.853 126.194 121.300 0.068 0.000 2.989 44 W HA 0.483 5.143 4.660 0.000 0.000 0.344 44 W C -1.845 174.712 176.519 0.064 0.000 1.233 44 W CA -0.786 56.560 57.345 0.002 0.000 1.187 44 W CB 0.187 29.636 29.460 -0.018 0.000 1.443 44 W HN 0.786 nan 8.180 nan 0.000 0.573 45 H N 0.352 119.452 119.070 0.052 0.000 2.806 45 H HA 0.792 5.348 4.556 0.000 0.000 0.367 45 H C -1.582 173.763 175.328 0.029 0.000 1.136 45 H CA -0.869 55.067 56.048 -0.187 0.000 1.178 45 H CB 1.698 31.378 29.762 -0.136 0.000 1.718 45 H HN 0.708 nan 8.280 nan 0.000 0.540 46 A N 2.780 125.616 122.820 0.025 0.000 2.317 46 A HA 0.512 4.832 4.320 0.000 0.000 0.327 46 A C -1.132 176.575 177.584 0.204 0.000 1.178 46 A CA -0.680 51.481 52.037 0.205 0.000 0.817 46 A CB 0.697 19.826 19.000 0.214 0.000 1.189 46 A HN 0.791 nan 8.150 nan 0.000 0.489 47 D N 1.940 122.501 120.400 0.268 0.000 2.780 47 D HA 0.722 5.362 4.640 0.000 0.000 0.242 47 D C -0.644 175.783 176.300 0.211 0.000 1.135 47 D CA 0.074 54.163 54.000 0.147 0.000 0.859 47 D CB 1.371 42.288 40.800 0.195 0.000 1.530 47 D HN 0.705 nan 8.370 nan 0.000 0.493 48 W N 0.915 122.135 121.300 -0.135 0.000 3.066 48 W HA 0.591 5.251 4.660 0.000 0.000 0.330 48 W C -2.000 174.045 176.519 -0.791 0.000 1.253 48 W CA -0.957 56.011 57.345 -0.628 0.000 1.187 48 W CB 1.403 30.720 29.460 -0.238 0.000 1.434 48 W HN 0.364 nan 8.180 nan 0.000 0.572 49 Q N 1.289 120.489 119.800 -1.001 0.000 2.263 49 Q HA 0.426 4.766 4.340 0.000 0.000 0.262 49 Q C -2.404 173.245 176.000 -0.584 0.000 0.984 49 Q CA -0.139 55.341 55.803 -0.538 0.000 0.813 49 Q CB 2.401 30.846 28.738 -0.489 0.000 1.299 49 Q HN 0.504 nan 8.270 nan 0.000 0.428 50 W N 1.872 123.240 121.300 0.114 0.000 3.022 50 W HA 0.648 5.309 4.660 0.000 0.000 0.335 50 W C -0.525 176.015 176.519 0.036 0.000 1.133 50 W CA -0.571 56.780 57.345 0.010 0.000 1.219 50 W CB 2.449 31.856 29.460 -0.089 0.000 1.409 50 W HN 0.650 nan 8.180 nan 0.000 0.507 51 S N 1.916 117.792 115.700 0.293 0.000 2.595 51 S HA 0.942 5.412 4.470 0.000 0.000 0.281 51 S C -0.250 174.445 174.600 0.159 0.000 1.117 51 S CA -0.277 58.032 58.200 0.181 0.000 0.873 51 S CB 1.682 64.951 63.200 0.116 0.000 1.108 51 S HN 1.680 nan 8.310 nan 0.000 0.477 52 G N -0.141 108.723 108.800 0.106 0.000 2.730 52 G HA2 0.402 4.362 3.960 0.000 0.000 0.686 52 G HA3 0.402 4.362 3.960 0.000 0.000 0.686 52 G C 0.643 175.573 174.900 0.050 0.000 1.343 52 G CA 0.039 45.184 45.100 0.075 0.000 0.826 52 G HN 2.563 nan 8.290 nan 0.000 0.582 53 G N -0.104 108.715 108.800 0.031 0.000 2.370 53 G HA2 0.033 3.993 3.960 0.000 0.000 0.293 53 G HA3 0.033 3.993 3.960 0.000 0.000 0.293 53 G C 1.032 175.959 174.900 0.044 0.000 0.992 53 G CA 1.387 46.495 45.100 0.013 0.000 1.247 53 G HN 1.963 nan 8.290 nan 0.000 0.505 54 Q N 0.257 120.095 119.800 0.063 0.000 2.142 54 Q HA -0.185 4.155 4.340 0.000 0.000 0.213 54 Q C 1.832 177.922 176.000 0.150 0.000 1.004 54 Q CA 2.424 58.279 55.803 0.086 0.000 0.883 54 Q CB -0.094 28.675 28.738 0.052 0.000 0.939 54 Q HN 0.636 nan 8.270 nan 0.000 0.413 55 N N 0.224 119.015 118.700 0.152 0.000 2.328 55 N HA 0.111 4.851 4.740 0.000 0.000 0.247 55 N C -1.155 174.572 175.510 0.362 0.000 1.165 55 N CA -0.035 53.154 53.050 0.232 0.000 0.873 55 N CB 0.413 38.953 38.487 0.089 0.000 1.125 55 N HN 0.196 nan 8.380 nan 0.000 0.513 56 N N 0.521 119.355 118.700 0.224 0.000 2.372 56 N HA 0.204 4.944 4.740 0.000 0.000 0.285 56 N C -0.134 175.058 175.510 -0.530 0.000 1.008 56 N CA -0.348 52.671 53.050 -0.051 0.000 0.880 56 N CB 2.512 40.955 38.487 -0.074 0.000 1.239 56 N HN -0.223 nan 8.380 nan 0.000 0.484 57 V N 3.059 122.499 119.914 -0.790 0.000 2.599 57 V HA -0.024 4.096 4.120 0.000 0.000 0.300 57 V C 1.525 176.979 176.094 -1.067 0.000 1.034 57 V CA 0.373 61.943 62.300 -1.217 0.000 1.115 57 V CB 0.548 31.870 31.823 -0.836 0.000 0.934 57 V HN 0.519 nan 8.190 nan 0.000 0.485 58 K N 2.485 122.119 120.400 -1.276 0.000 2.334 58 K HA 0.198 4.518 4.320 0.000 0.000 0.195 58 K C 0.576 176.350 176.600 -1.376 0.000 1.045 58 K CA 0.699 56.142 56.287 -1.406 0.000 1.004 58 K CB 0.448 31.652 32.500 -2.160 0.000 0.837 58 K HN 0.896 nan 8.250 nan 0.000 0.510 59 S N -1.183 113.673 115.700 -1.406 0.000 2.643 59 S HA 0.343 4.813 4.470 0.000 0.000 0.266 59 S C -1.781 172.260 174.600 -0.932 0.000 1.130 59 S CA -0.949 56.510 58.200 -1.235 0.000 0.817 59 S CB 0.831 63.605 63.200 -0.710 0.000 1.107 59 S HN 0.081 nan 8.310 nan 0.000 0.471 60 Y N 1.520 121.398 120.300 -0.703 0.000 2.513 60 Y HA 0.410 4.960 4.550 0.000 0.000 0.341 60 Y C -0.486 175.330 175.900 -0.139 0.000 1.075 60 Y CA -0.489 57.437 58.100 -0.290 0.000 1.190 60 Y CB 0.465 38.962 38.460 0.062 0.000 1.111 60 Y HN 0.787 nan 8.280 nan 0.000 0.644 61 Q N 4.321 123.939 119.800 -0.302 0.000 2.263 61 Q HA 0.167 4.507 4.340 0.000 0.000 0.289 61 Q C -0.159 175.596 176.000 -0.408 0.000 1.061 61 Q CA 0.728 56.401 55.803 -0.217 0.000 0.927 61 Q CB 0.426 29.188 28.738 0.040 0.000 1.154 61 Q HN 0.734 nan 8.270 nan 0.000 0.378 62 N N -0.354 117.994 118.700 -0.587 0.000 2.823 62 N HA 0.323 5.063 4.740 0.000 0.000 0.251 62 N C -1.547 173.408 175.510 -0.925 0.000 1.392 62 N CA -0.754 51.840 53.050 -0.759 0.000 0.864 62 N CB 1.572 39.489 38.487 -0.950 0.000 1.481 62 N HN 0.454 nan 8.380 nan 0.000 0.508 63 S N -0.790 114.436 115.700 -0.790 0.000 2.501 63 S HA 0.628 5.098 4.470 0.000 0.000 0.301 63 S C -0.468 173.878 174.600 -0.424 0.000 1.096 63 S CA -0.546 57.284 58.200 -0.616 0.000 1.063 63 S CB 1.849 64.765 63.200 -0.473 0.000 1.042 63 S HN 0.817 nan 8.310 nan 0.000 0.494 64 Q N 1.319 121.093 119.800 -0.044 0.000 2.565 64 Q HA 0.705 5.045 4.340 0.000 0.000 0.294 64 Q C -1.059 175.045 176.000 0.174 0.000 1.005 64 Q CA -1.281 54.613 55.803 0.152 0.000 0.771 64 Q CB 1.335 30.142 28.738 0.116 0.000 1.486 64 Q HN 0.873 nan 8.270 nan 0.000 0.422 65 I N -1.424 119.202 120.570 0.093 0.000 2.577 65 I HA 0.844 5.015 4.170 0.000 0.000 0.305 65 I C -0.163 175.933 176.117 -0.035 0.000 0.986 65 I CA -1.210 59.960 61.300 -0.217 0.000 1.189 65 I CB 1.692 39.463 38.000 -0.381 0.000 1.355 65 I HN 0.773 nan 8.210 nan 0.000 0.476 66 A N 5.811 128.599 122.820 -0.054 0.000 2.425 66 A HA 0.612 4.932 4.320 0.000 0.000 0.249 66 A C -0.105 177.503 177.584 0.039 0.000 1.084 66 A CA -0.235 51.815 52.037 0.021 0.000 0.781 66 A CB -0.022 18.994 19.000 0.027 0.000 1.019 66 A HN 0.734 nan 8.150 nan 0.000 0.490 67 I N 3.802 124.413 120.570 0.069 0.000 2.782 67 I HA 0.199 4.370 4.170 0.000 0.000 0.279 67 I C -1.960 174.196 176.117 0.065 0.000 1.247 67 I CA -1.260 60.087 61.300 0.080 0.000 1.062 67 I CB 1.689 39.758 38.000 0.117 0.000 1.421 67 I HN 0.457 nan 8.210 nan 0.000 0.558 68 P HA -0.106 nan 4.420 nan 0.000 0.218 68 P C 0.133 177.458 177.300 0.041 0.000 1.149 68 P CA 1.214 64.338 63.100 0.041 0.000 0.817 68 P CB 0.187 31.908 31.700 0.036 0.000 0.785 69 Q N 0.584 120.414 119.800 0.050 0.000 2.569 69 Q HA 0.213 4.553 4.340 0.000 0.000 0.226 69 Q C -0.363 175.683 176.000 0.077 0.000 1.136 69 Q CA -0.393 55.443 55.803 0.054 0.000 0.947 69 Q CB 0.604 29.373 28.738 0.051 0.000 1.218 69 Q HN 0.027 nan 8.270 nan 0.000 0.547 70 K N 2.163 122.611 120.400 0.080 0.000 2.412 70 K HA 0.174 4.494 4.320 0.000 0.000 0.281 70 K C 0.026 176.761 176.600 0.225 0.000 1.027 70 K CA 0.400 56.767 56.287 0.132 0.000 0.989 70 K CB 0.623 33.169 32.500 0.077 0.000 0.935 70 K HN 0.324 nan 8.250 nan 0.000 0.475 71 R N 0.376 121.014 120.500 0.229 0.000 2.837 71 R HA 0.394 4.734 4.340 0.000 0.000 0.271 71 R C -0.471 175.803 176.300 -0.042 0.000 0.993 71 R CA -0.964 55.221 56.100 0.142 0.000 0.931 71 R CB 1.611 31.937 30.300 0.042 0.000 1.206 71 R HN 0.749 nan 8.270 nan 0.000 0.474 72 T N -1.802 112.556 114.554 -0.325 0.000 2.860 72 T HA 0.083 4.434 4.350 0.000 0.000 0.299 72 T C 1.422 175.938 174.700 -0.305 0.000 1.045 72 T CA -0.802 60.980 62.100 -0.530 0.000 1.071 72 T CB 0.943 69.477 68.868 -0.557 0.000 0.985 72 T HN 0.213 nan 8.240 nan 0.000 0.537 73 V N 1.957 121.668 119.914 -0.338 0.000 2.343 73 V HA -0.183 3.937 4.120 0.000 0.000 0.247 73 V C 2.750 178.723 176.094 -0.202 0.000 1.051 73 V CA 1.843 63.942 62.300 -0.335 0.000 1.036 73 V CB -0.934 30.627 31.823 -0.435 0.000 0.654 73 V HN 0.829 nan 8.190 nan 0.000 0.451 74 N N 0.621 119.214 118.700 -0.179 0.000 2.223 74 N HA -0.130 4.611 4.740 0.000 0.000 0.185 74 N C 2.120 177.575 175.510 -0.093 0.000 1.016 74 N CA 1.758 54.738 53.050 -0.116 0.000 0.863 74 N CB -0.265 38.153 38.487 -0.115 0.000 0.983 74 N HN 0.651 nan 8.380 nan 0.000 0.429 75 S N 0.102 115.736 115.700 -0.109 0.000 2.481 75 S HA 0.043 4.513 4.470 0.000 0.000 0.231 75 S C 0.914 175.486 174.600 -0.047 0.000 0.996 75 S CA -0.009 58.149 58.200 -0.071 0.000 0.942 75 S CB -0.231 62.927 63.200 -0.071 0.000 0.768 75 S HN 0.145 nan 8.310 nan 0.000 0.520 76 I N 2.288 122.825 120.570 -0.055 0.000 2.416 76 I HA 0.175 4.345 4.170 0.000 0.000 0.288 76 I C 0.982 177.094 176.117 -0.008 0.000 1.051 76 I CA -0.398 60.888 61.300 -0.025 0.000 1.375 76 I CB 1.578 39.558 38.000 -0.032 0.000 1.407 76 I HN 0.150 nan 8.210 nan 0.000 0.516 77 S N 3.089 118.794 115.700 0.008 0.000 2.388 77 S HA 0.019 4.490 4.470 0.000 0.000 0.223 77 S C 0.503 175.119 174.600 0.026 0.000 1.034 77 S CA 0.442 58.649 58.200 0.012 0.000 0.963 77 S CB 0.107 63.314 63.200 0.011 0.000 0.827 77 S HN 0.844 nan 8.310 nan 0.000 0.481 78 S N -0.090 115.635 115.700 0.041 0.000 2.550 78 S HA 0.665 5.135 4.470 0.000 0.000 0.270 78 S C -1.080 173.577 174.600 0.095 0.000 1.145 78 S CA -0.910 57.325 58.200 0.059 0.000 0.852 78 S CB 1.333 64.559 63.200 0.044 0.000 1.119 78 S HN 0.125 nan 8.310 nan 0.000 0.465 79 M N 2.037 121.715 119.600 0.131 0.000 3.053 79 M HA 0.331 4.811 4.480 0.000 0.000 0.293 79 M C -2.794 173.654 176.300 0.245 0.000 1.470 79 M CA -1.499 53.943 55.300 0.237 0.000 0.582 79 M CB 1.595 34.331 32.600 0.226 0.000 1.435 79 M HN 0.461 nan 8.290 nan 0.000 0.451 80 P HA 0.191 nan 4.420 nan 0.000 0.272 80 P C -0.254 177.074 177.300 0.047 0.000 1.223 80 P CA 0.285 63.430 63.100 0.075 0.000 0.784 80 P CB 1.439 33.152 31.700 0.022 0.000 0.923 81 T N -0.183 114.386 114.554 0.026 0.000 2.889 81 T HA 0.596 4.946 4.350 0.000 0.000 0.315 81 T C -1.365 173.334 174.700 -0.003 0.000 1.291 81 T CA -0.375 61.705 62.100 -0.033 0.000 1.028 81 T CB 1.191 70.160 68.868 0.167 0.000 1.235 81 T HN 0.614 nan 8.240 nan 0.000 0.491 82 T N 0.319 114.836 114.554 -0.061 0.000 2.909 82 T HA 0.884 5.234 4.350 0.000 0.000 0.299 82 T C -0.843 173.925 174.700 0.113 0.000 1.073 82 T CA -0.677 61.453 62.100 0.050 0.000 0.999 82 T CB 1.670 70.538 68.868 -0.000 0.000 1.098 82 T HN 1.168 nan 8.240 nan 0.000 0.477 83 A N 1.228 124.214 122.820 0.276 0.000 2.427 83 A HA 0.823 5.143 4.320 0.000 0.000 0.298 83 A C -0.425 177.362 177.584 0.338 0.000 1.036 83 A CA -0.792 51.421 52.037 0.293 0.000 0.701 83 A CB 1.802 20.876 19.000 0.125 0.000 1.250 83 A HN 1.243 nan 8.150 nan 0.000 0.412 84 S N 3.901 119.782 115.700 0.302 0.000 2.707 84 S HA 0.815 5.285 4.470 0.000 0.000 0.303 84 S C -0.987 173.774 174.600 0.268 0.000 1.132 84 S CA -0.430 57.889 58.200 0.198 0.000 1.046 84 S CB 0.406 63.669 63.200 0.105 0.000 1.004 84 S HN 1.334 nan 8.310 nan 0.000 0.483 85 W N 2.490 123.866 121.300 0.127 0.000 3.042 85 W HA 0.772 5.433 4.660 0.000 0.000 0.342 85 W C -1.428 175.125 176.519 0.057 0.000 1.240 85 W CA -0.971 56.417 57.345 0.072 0.000 1.166 85 W CB 0.675 30.219 29.460 0.140 0.000 1.469 85 W HN 0.802 nan 8.180 nan 0.000 0.579 86 S N 0.351 116.201 115.700 0.250 0.000 2.550 86 S HA 0.659 5.129 4.470 0.000 0.000 0.270 86 S C -2.229 172.508 174.600 0.228 0.000 1.145 86 S CA -0.614 57.660 58.200 0.125 0.000 0.852 86 S CB 2.735 65.922 63.200 -0.022 0.000 1.119 86 S HN 0.476 nan 8.310 nan 0.000 0.465 87 Y N 1.442 121.849 120.300 0.179 0.000 2.429 87 Y HA 0.744 5.294 4.550 0.000 0.000 0.342 87 Y C 0.279 176.123 175.900 -0.092 0.000 1.004 87 Y CA -0.039 58.054 58.100 -0.011 0.000 1.075 87 Y CB 2.311 40.623 38.460 -0.246 0.000 1.214 87 Y HN 1.142 nan 8.280 nan 0.000 0.455 88 S N 1.668 117.456 115.700 0.147 0.000 2.618 88 S HA 0.997 5.467 4.470 0.000 0.000 0.277 88 S C -0.360 174.219 174.600 -0.035 0.000 1.138 88 S CA -0.138 58.075 58.200 0.021 0.000 0.844 88 S CB 2.166 65.345 63.200 -0.036 0.000 1.127 88 S HN 1.474 nan 8.310 nan 0.000 0.474 89 G N 0.530 109.277 108.800 -0.087 0.000 2.302 89 G HA2 0.419 4.380 3.960 0.000 0.000 0.264 89 G HA3 0.419 4.380 3.960 0.000 0.000 0.264 89 G C -0.902 173.926 174.900 -0.120 0.000 1.335 89 G CA -0.130 44.877 45.100 -0.155 0.000 0.982 89 G HN 2.105 nan 8.290 nan 0.000 0.473 90 S N -0.460 115.157 115.700 -0.138 0.000 2.547 90 S HA 0.608 5.078 4.470 0.000 0.000 0.281 90 S C 0.031 174.597 174.600 -0.055 0.000 1.118 90 S CA 0.214 58.368 58.200 -0.076 0.000 0.947 90 S CB 1.791 64.955 63.200 -0.059 0.000 1.053 90 S HN 1.677 nan 8.310 nan 0.000 0.482 91 N N 1.091 119.783 118.700 -0.014 0.000 2.714 91 N HA -0.135 4.605 4.740 0.000 0.000 0.253 91 N C -0.692 174.847 175.510 0.048 0.000 1.024 91 N CA 0.749 53.812 53.050 0.022 0.000 0.726 91 N CB -1.300 37.205 38.487 0.031 0.000 0.908 91 N HN 0.825 nan 8.380 nan 0.000 0.542 92 I N 0.969 121.550 120.570 0.018 0.000 2.494 92 I HA -0.008 4.162 4.170 0.000 0.000 0.289 92 I C 0.921 177.103 176.117 0.108 0.000 1.106 92 I CA 0.497 61.813 61.300 0.026 0.000 1.369 92 I CB 0.254 38.119 38.000 -0.225 0.000 1.410 92 I HN -0.131 nan 8.210 nan 0.000 0.523 93 R N 6.227 126.838 120.500 0.184 0.000 2.312 93 R HA 0.782 5.122 4.340 0.000 0.000 0.310 93 R C -0.837 175.547 176.300 0.140 0.000 1.064 93 R CA -0.427 55.740 56.100 0.111 0.000 0.983 93 R CB 1.625 31.968 30.300 0.071 0.000 1.139 93 R HN 0.778 nan 8.270 nan 0.000 0.536 94 A N 2.427 125.304 122.820 0.095 0.000 2.567 94 A HA 0.400 4.720 4.320 0.000 0.000 0.291 94 A C -1.624 175.980 177.584 0.032 0.000 1.048 94 A CA -1.083 50.990 52.037 0.059 0.000 0.661 94 A CB 1.328 20.314 19.000 -0.022 0.000 1.288 94 A HN 0.691 nan 8.150 nan 0.000 0.424 95 N N -0.821 117.814 118.700 -0.108 0.000 2.531 95 N HA 0.733 5.473 4.740 0.000 0.000 0.290 95 N C -1.293 174.078 175.510 -0.232 0.000 1.257 95 N CA -0.754 52.151 53.050 -0.241 0.000 0.863 95 N CB 1.590 39.532 38.487 -0.909 0.000 1.320 95 N HN 0.615 nan 8.380 nan 0.000 0.538 96 V N -0.941 118.776 119.914 -0.329 0.000 2.482 96 V HA 0.871 4.991 4.120 0.000 0.000 0.295 96 V C -0.758 175.049 176.094 -0.478 0.000 1.026 96 V CA -0.560 61.392 62.300 -0.579 0.000 0.856 96 V CB 0.360 31.563 31.823 -1.033 0.000 1.001 96 V HN 1.125 nan 8.190 nan 0.000 0.424 97 A N 3.966 126.458 122.820 -0.548 0.000 2.574 97 A HA 0.834 5.155 4.320 0.000 0.000 0.297 97 A C -1.633 175.875 177.584 -0.126 0.000 1.062 97 A CA -0.563 51.325 52.037 -0.250 0.000 0.686 97 A CB 1.162 19.909 19.000 -0.422 0.000 1.285 97 A HN 0.599 nan 8.150 nan 0.000 0.403 98 Y N 0.688 121.081 120.300 0.155 0.000 2.336 98 Y HA 0.473 5.023 4.550 0.000 0.000 0.331 98 Y C 0.324 176.256 175.900 0.054 0.000 1.211 98 Y CA 0.793 59.040 58.100 0.246 0.000 1.346 98 Y CB 1.043 39.646 38.460 0.240 0.000 1.271 98 Y HN 0.686 nan 8.280 nan 0.000 0.538 99 D N 2.035 122.553 120.400 0.197 0.000 2.855 99 D HA 0.500 5.140 4.640 0.000 0.000 0.241 99 D C -1.883 174.332 176.300 -0.142 0.000 1.277 99 D CA -0.398 53.531 54.000 -0.118 0.000 0.918 99 D CB 1.037 41.609 40.800 -0.380 0.000 1.462 99 D HN 0.322 nan 8.370 nan 0.000 0.559 100 L N 3.568 124.647 121.223 -0.239 0.000 2.409 100 L HA 0.578 4.918 4.340 0.000 0.000 0.272 100 L C -0.904 175.850 176.870 -0.193 0.000 0.980 100 L CA -0.638 54.111 54.840 -0.152 0.000 0.826 100 L CB 1.433 43.490 42.059 -0.002 0.000 1.268 100 L HN 0.248 nan 8.230 nan 0.000 0.407 101 F N 0.375 120.425 119.950 0.167 0.000 2.422 101 F HA 0.796 5.323 4.527 0.000 0.000 0.333 101 F C 0.689 176.580 175.800 0.152 0.000 1.095 101 F CA -0.757 57.322 58.000 0.132 0.000 1.038 101 F CB 2.112 41.142 39.000 0.050 0.000 1.156 101 F HN 0.443 nan 8.300 nan 0.000 0.483 102 T N -0.320 114.458 114.554 0.374 0.000 2.906 102 T HA 0.941 5.291 4.350 0.000 0.000 0.295 102 T C -1.011 173.824 174.700 0.226 0.000 1.061 102 T CA -0.816 61.453 62.100 0.283 0.000 1.000 102 T CB 1.909 70.963 68.868 0.311 0.000 1.103 102 T HN 1.004 nan 8.240 nan 0.000 0.486 103 A N 0.648 123.567 122.820 0.166 0.000 2.572 103 A HA 0.880 5.200 4.320 0.000 0.000 0.295 103 A C 0.954 178.671 177.584 0.221 0.000 1.072 103 A CA -0.465 51.645 52.037 0.122 0.000 0.691 103 A CB 0.968 19.916 19.000 -0.086 0.000 1.291 103 A HN 1.529 nan 8.150 nan 0.000 0.404 104 A N 0.849 123.794 122.820 0.209 0.000 2.066 104 A HA 0.042 4.363 4.320 0.000 0.000 0.218 104 A C 0.933 178.649 177.584 0.219 0.000 1.157 104 A CA 1.489 53.665 52.037 0.232 0.000 0.670 104 A CB -0.400 18.692 19.000 0.152 0.000 0.804 104 A HN 0.792 nan 8.150 nan 0.000 0.453 105 N N 0.469 119.242 118.700 0.123 0.000 2.437 105 N HA 0.206 4.947 4.740 0.000 0.000 0.243 105 N C -1.957 173.481 175.510 -0.120 0.000 1.041 105 N CA -2.412 50.638 53.050 -0.000 0.000 0.940 105 N CB 1.352 39.864 38.487 0.041 0.000 1.133 105 N HN 0.036 nan 8.380 nan 0.000 0.506 106 P HA -0.032 nan 4.420 nan 0.000 0.234 106 P C -0.199 176.966 177.300 -0.225 0.000 1.167 106 P CA 0.778 63.538 63.100 -0.567 0.000 0.763 106 P CB 0.450 31.530 31.700 -1.033 0.000 0.835 107 N N -1.139 117.473 118.700 -0.147 0.000 2.235 107 N HA -0.010 4.731 4.740 0.000 0.000 0.209 107 N C 0.652 176.130 175.510 -0.054 0.000 1.122 107 N CA -0.107 52.887 53.050 -0.092 0.000 0.845 107 N CB -0.378 38.050 38.487 -0.099 0.000 1.004 107 N HN 0.310 nan 8.380 nan 0.000 0.499 108 H N 1.415 120.412 119.070 -0.122 0.000 2.871 108 H HA 0.013 4.569 4.556 0.000 0.000 0.355 108 H C 0.103 175.327 175.328 -0.174 0.000 1.092 108 H CA 0.364 56.336 56.048 -0.127 0.000 1.420 108 H CB 1.300 31.009 29.762 -0.087 0.000 1.400 108 H HN -0.184 nan 8.280 nan 0.000 0.604 109 V N 4.308 124.149 119.914 -0.122 0.000 2.763 109 V HA -0.091 4.029 4.120 0.000 0.000 0.306 109 V C 1.502 177.501 176.094 -0.158 0.000 1.059 109 V CA 1.027 63.158 62.300 -0.282 0.000 1.138 109 V CB 0.838 32.251 31.823 -0.684 0.000 0.940 109 V HN 1.037 nan 8.190 nan 0.000 0.489 110 T N 2.952 117.388 114.554 -0.197 0.000 3.129 110 T HA -0.030 4.321 4.350 0.000 0.000 0.251 110 T C 0.944 175.699 174.700 0.091 0.000 1.117 110 T CA 1.108 63.208 62.100 0.000 0.000 1.034 110 T CB -0.445 68.473 68.868 0.083 0.000 0.968 110 T HN 0.942 nan 8.240 nan 0.000 0.526 111 Y N 1.838 122.146 120.300 0.013 0.000 2.461 111 Y HA 0.595 5.145 4.550 0.000 0.000 0.277 111 Y C 0.538 176.018 175.900 -0.700 0.000 1.182 111 Y CA -1.304 56.757 58.100 -0.065 0.000 1.276 111 Y CB -0.694 37.748 38.460 -0.029 0.000 1.087 111 Y HN 0.427 nan 8.280 nan 0.000 0.519 112 S N -1.785 113.461 115.700 -0.757 0.000 2.703 112 S HA 0.927 5.397 4.470 0.000 0.000 0.273 112 S C -0.290 173.862 174.600 -0.747 0.000 1.178 112 S CA -0.327 57.206 58.200 -1.112 0.000 0.838 112 S CB 1.582 64.545 63.200 -0.395 0.000 1.178 112 S HN 0.853 nan 8.310 nan 0.000 0.494 113 G N -0.212 108.247 108.800 -0.569 0.000 2.510 113 G HA2 0.463 4.424 3.960 0.000 0.000 0.277 113 G HA3 0.463 4.424 3.960 0.000 0.000 0.277 113 G C -1.178 173.580 174.900 -0.238 0.000 1.223 113 G CA -0.077 44.627 45.100 -0.660 0.000 0.887 113 G HN 0.537 nan 8.290 nan 0.000 0.485 114 D N -0.944 119.404 120.400 -0.086 0.000 2.240 114 D HA 0.197 4.838 4.640 0.000 0.000 0.206 114 D C -0.263 175.941 176.300 -0.160 0.000 0.963 114 D CA 1.254 55.220 54.000 -0.056 0.000 0.863 114 D CB 0.361 41.200 40.800 0.065 0.000 0.973 114 D HN 0.223 nan 8.370 nan 0.000 0.501 115 Y N -0.019 120.369 120.300 0.147 0.000 2.512 115 Y HA 0.367 4.917 4.550 0.000 0.000 0.348 115 Y C -0.178 175.886 175.900 0.272 0.000 0.990 115 Y CA -1.033 57.204 58.100 0.230 0.000 1.033 115 Y CB 2.172 40.874 38.460 0.402 0.000 1.259 115 Y HN -0.349 nan 8.280 nan 0.000 0.461 116 E N 2.625 123.061 120.200 0.393 0.000 2.224 116 E HA 0.492 4.842 4.350 0.000 0.000 0.265 116 E C -2.093 174.640 176.600 0.222 0.000 0.878 116 E CA -0.972 55.612 56.400 0.307 0.000 0.759 116 E CB 1.543 31.409 29.700 0.275 0.000 1.164 116 E HN 0.559 nan 8.360 nan 0.000 0.414 117 L N 5.644 126.933 121.223 0.110 0.000 2.287 117 L HA 0.509 4.849 4.340 0.000 0.000 0.287 117 L C -1.298 175.558 176.870 -0.024 0.000 1.022 117 L CA -0.185 54.672 54.840 0.028 0.000 0.814 117 L CB 1.079 43.012 42.059 -0.210 0.000 1.217 117 L HN 0.652 nan 8.230 nan 0.000 0.420 118 M N 6.299 125.944 119.600 0.076 0.000 2.528 118 M HA 0.519 4.999 4.480 0.000 0.000 0.321 118 M C -1.088 175.288 176.300 0.127 0.000 1.153 118 M CA -0.489 54.891 55.300 0.134 0.000 0.951 118 M CB 2.256 35.045 32.600 0.315 0.000 1.705 118 M HN 0.452 nan 8.290 nan 0.000 0.451 119 I N 1.792 122.436 120.570 0.123 0.000 2.476 119 I HA 0.266 4.436 4.170 0.000 0.000 0.281 119 I C -1.490 174.856 176.117 0.382 0.000 1.040 119 I CA -0.363 60.921 61.300 -0.027 0.000 1.094 119 I CB 1.227 38.851 38.000 -0.627 0.000 1.219 119 I HN 0.591 nan 8.210 nan 0.000 0.450 120 W N 6.974 128.366 121.300 0.154 0.000 2.416 120 W HA 0.359 5.019 4.660 0.001 0.000 0.318 120 W C 0.879 177.592 176.519 0.324 0.000 1.150 120 W CA -0.796 56.663 57.345 0.190 0.000 1.392 120 W CB 0.308 29.855 29.460 0.144 0.000 1.311 120 W HN 0.492 nan 8.180 nan 0.000 0.436 121 L N 2.770 124.274 121.223 0.468 0.000 2.240 121 L HA 0.177 4.518 4.340 0.000 0.000 0.211 121 L C 1.327 178.526 176.870 0.548 0.000 1.106 121 L CA 0.684 55.843 54.840 0.531 0.000 0.793 121 L CB -0.472 41.964 42.059 0.628 0.000 0.927 121 L HN 0.441 nan 8.230 nan 0.000 0.446 122 G N -0.044 108.971 108.800 0.357 0.000 2.620 122 G HA2 0.516 4.476 3.960 0.000 0.000 0.301 122 G HA3 0.516 4.476 3.960 0.000 0.000 0.301 122 G C -1.428 173.631 174.900 0.266 0.000 1.347 122 G CA -0.324 45.006 45.100 0.383 0.000 0.971 122 G HN -0.141 nan 8.290 nan 0.000 0.488 123 K N 1.284 121.750 120.400 0.110 0.000 2.652 123 K HA 0.423 4.743 4.320 0.000 0.000 0.249 123 K C -1.842 174.654 176.600 -0.173 0.000 0.986 123 K CA -0.662 55.699 56.287 0.123 0.000 0.867 123 K CB 1.404 34.055 32.500 0.250 0.000 1.201 123 K HN 0.480 nan 8.250 nan 0.000 0.450 124 Y N 1.834 122.157 120.300 0.038 0.000 2.352 124 Y HA 0.551 5.101 4.550 0.001 0.000 0.339 124 Y C 0.858 176.741 175.900 -0.028 0.000 0.992 124 Y CA 0.453 58.550 58.100 -0.004 0.000 1.100 124 Y CB 2.176 40.583 38.460 -0.089 0.000 1.192 124 Y HN 0.907 nan 8.280 nan 0.000 0.458 125 G N 2.522 111.369 108.800 0.077 0.000 2.725 125 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 125 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 125 G C -0.356 174.528 174.900 -0.027 0.000 1.357 125 G CA -0.198 44.915 45.100 0.021 0.000 0.866 125 G HN 0.829 nan 8.290 nan 0.000 0.548 126 D N -0.152 120.214 120.400 -0.057 0.000 2.434 126 D HA 0.228 4.868 4.640 0.000 0.000 0.232 126 D C 1.465 177.679 176.300 -0.143 0.000 1.166 126 D CA 0.162 54.119 54.000 -0.071 0.000 0.830 126 D CB -0.721 40.050 40.800 -0.049 0.000 0.960 126 D HN 1.073 nan 8.370 nan 0.000 0.497 127 I N -2.381 118.051 120.570 -0.230 0.000 2.754 127 I HA 0.486 4.656 4.170 0.000 0.000 0.285 127 I C 0.535 176.517 176.117 -0.225 0.000 1.166 127 I CA -0.667 60.363 61.300 -0.451 0.000 1.417 127 I CB 0.895 38.398 38.000 -0.829 0.000 1.382 127 I HN -0.045 nan 8.210 nan 0.000 0.588 128 G N 4.661 113.326 108.800 -0.225 0.000 2.368 128 G HA2 0.623 4.583 3.960 0.000 0.000 0.320 128 G HA3 0.623 4.583 3.960 0.000 0.000 0.320 128 G C -2.605 172.271 174.900 -0.040 0.000 1.158 128 G CA -1.309 43.720 45.100 -0.118 0.000 0.912 128 G HN 0.539 nan 8.290 nan 0.000 0.456 129 P HA 0.157 nan 4.420 nan 0.000 0.269 129 P C 0.347 177.503 177.300 -0.241 0.000 1.215 129 P CA -0.394 62.392 63.100 -0.524 0.000 0.780 129 P CB 0.940 31.673 31.700 -1.612 0.000 0.898 130 I N 1.324 121.859 120.570 -0.060 0.000 2.683 130 I HA 0.213 4.383 4.170 0.000 0.000 0.286 130 I C 1.442 177.548 176.117 -0.018 0.000 1.175 130 I CA 1.194 62.493 61.300 -0.002 0.000 1.429 130 I CB -0.804 37.212 38.000 0.026 0.000 1.371 130 I HN 0.717 nan 8.210 nan 0.000 0.569 131 G N 5.100 113.911 108.800 0.018 0.000 2.499 131 G HA2 -0.178 3.782 3.960 0.000 0.000 0.232 131 G HA3 -0.178 3.782 3.960 0.000 0.000 0.232 131 G C -0.461 174.532 174.900 0.156 0.000 1.251 131 G CA -0.168 44.960 45.100 0.047 0.000 0.917 131 G HN 0.944 nan 8.290 nan 0.000 0.580 132 S N -1.385 114.417 115.700 0.169 0.000 2.568 132 S HA 0.758 5.228 4.470 0.000 0.000 0.293 132 S C -0.048 174.520 174.600 -0.053 0.000 1.089 132 S CA 0.597 58.876 58.200 0.130 0.000 0.945 132 S CB 1.894 65.133 63.200 0.066 0.000 1.077 132 S HN 2.075 nan 8.310 nan 0.000 0.485 133 S N 0.156 115.649 115.700 -0.346 0.000 2.549 133 S HA 0.148 4.618 4.470 0.000 0.000 0.286 133 S C 0.438 174.845 174.600 -0.323 0.000 1.314 133 S CA -0.004 57.756 58.200 -0.734 0.000 1.062 133 S CB 0.582 63.406 63.200 -0.628 0.000 0.865 133 S HN 0.754 nan 8.310 nan 0.000 0.498 134 Q N 2.439 122.065 119.800 -0.290 0.000 2.217 134 Q HA 0.419 4.759 4.340 0.000 0.000 0.217 134 Q C 0.586 176.528 176.000 -0.095 0.000 0.844 134 Q CA 0.734 56.468 55.803 -0.116 0.000 0.957 134 Q CB 0.807 29.523 28.738 -0.037 0.000 1.127 134 Q HN 1.093 nan 8.270 nan 0.000 0.503 135 G N -0.944 107.767 108.800 -0.147 0.000 2.483 135 G HA2 -0.158 3.803 3.960 0.000 0.000 0.521 135 G HA3 -0.158 3.803 3.960 0.000 0.000 0.521 135 G C -0.698 174.172 174.900 -0.049 0.000 1.278 135 G CA -0.607 44.445 45.100 -0.081 0.000 0.965 135 G HN -0.009 nan 8.290 nan 0.000 0.504 136 T N 0.540 115.091 114.554 -0.005 0.000 2.845 136 T HA 0.645 4.995 4.350 0.000 0.000 0.288 136 T C 0.539 175.272 174.700 0.055 0.000 0.980 136 T CA 0.349 62.468 62.100 0.032 0.000 1.071 136 T CB 1.188 70.070 68.868 0.023 0.000 0.941 136 T HN 1.871 nan 8.240 nan 0.000 0.487 137 V N 1.072 121.039 119.914 0.089 0.000 3.007 137 V HA 0.637 4.757 4.120 0.000 0.000 0.311 137 V C -0.854 175.305 176.094 0.109 0.000 1.120 137 V CA -1.264 61.060 62.300 0.040 0.000 0.980 137 V CB 2.087 33.816 31.823 -0.156 0.000 1.033 137 V HN 0.861 nan 8.190 nan 0.000 0.429 138 N N 1.390 120.115 118.700 0.041 0.000 2.424 138 N HA 0.738 5.478 4.740 0.000 0.000 0.271 138 N C -1.399 174.116 175.510 0.009 0.000 0.985 138 N CA -0.532 52.565 53.050 0.078 0.000 0.921 138 N CB 2.104 40.618 38.487 0.044 0.000 1.149 138 N HN 0.623 nan 8.380 nan 0.000 0.492 139 V N 1.036 121.016 119.914 0.111 0.000 2.612 139 V HA 0.501 4.622 4.120 0.000 0.000 0.301 139 V C 0.808 176.899 176.094 -0.004 0.000 1.059 139 V CA -0.627 61.549 62.300 -0.208 0.000 0.886 139 V CB 1.395 32.629 31.823 -0.981 0.000 1.007 139 V HN 0.990 nan 8.190 nan 0.000 0.426 140 G N 3.056 111.808 108.800 -0.080 0.000 2.155 140 G HA2 0.058 4.019 3.960 0.000 0.000 0.257 140 G HA3 0.058 4.019 3.960 0.000 0.000 0.257 140 G C 1.180 176.138 174.900 0.097 0.000 0.983 140 G CA 0.908 46.026 45.100 0.029 0.000 0.676 140 G HN 2.461 nan 8.290 nan 0.000 0.528 141 G N -1.642 107.206 108.800 0.081 0.000 2.179 141 G HA2 -0.066 3.894 3.960 0.000 0.000 0.220 141 G HA3 -0.066 3.894 3.960 0.000 0.000 0.220 141 G C 0.053 174.982 174.900 0.050 0.000 0.990 141 G CA 1.180 46.314 45.100 0.057 0.000 0.646 141 G HN 1.579 nan 8.290 nan 0.000 0.517 142 Q N 0.337 120.185 119.800 0.080 0.000 2.413 142 Q HA 0.714 5.054 4.340 0.000 0.000 0.276 142 Q C -0.530 175.324 176.000 -0.244 0.000 1.099 142 Q CA -0.482 55.255 55.803 -0.110 0.000 0.814 142 Q CB 1.581 30.205 28.738 -0.190 0.000 1.379 142 Q HN 0.186 nan 8.270 nan 0.000 0.436 143 S N 1.875 117.362 115.700 -0.354 0.000 2.525 143 S HA 0.543 5.013 4.470 0.000 0.000 0.278 143 S C -1.484 172.846 174.600 -0.450 0.000 1.234 143 S CA -0.462 57.595 58.200 -0.238 0.000 1.058 143 S CB 0.312 63.447 63.200 -0.108 0.000 0.983 143 S HN 0.441 nan 8.310 nan 0.000 0.495 144 W N 0.434 121.804 121.300 0.117 0.000 2.936 144 W HA 0.419 5.079 4.660 0.000 0.000 0.338 144 W C -0.318 176.253 176.519 0.086 0.000 1.121 144 W CA -0.804 56.640 57.345 0.166 0.000 1.209 144 W CB 0.879 30.546 29.460 0.345 0.000 1.420 144 W HN 0.303 nan 8.180 nan 0.000 0.516 145 T N 3.603 118.329 114.554 0.286 0.000 2.749 145 T HA 0.357 4.707 4.350 0.000 0.000 0.295 145 T C -0.833 173.914 174.700 0.078 0.000 0.936 145 T CA -0.353 61.816 62.100 0.116 0.000 1.060 145 T CB 0.361 69.285 68.868 0.093 0.000 0.904 145 T HN 0.234 nan 8.240 nan 0.000 0.500 146 L N 5.222 126.383 121.223 -0.102 0.000 2.275 146 L HA 0.535 4.876 4.340 0.000 0.000 0.288 146 L C -1.430 175.304 176.870 -0.227 0.000 1.046 146 L CA -0.499 54.197 54.840 -0.240 0.000 0.805 146 L CB 0.124 41.976 42.059 -0.345 0.000 1.193 146 L HN 0.531 nan 8.230 nan 0.000 0.426 147 Y N 4.512 124.695 120.300 -0.194 0.000 2.509 147 Y HA 0.512 5.062 4.550 0.001 0.000 0.341 147 Y C -1.024 174.862 175.900 -0.023 0.000 1.038 147 Y CA -0.315 57.721 58.100 -0.107 0.000 1.089 147 Y CB 1.746 40.097 38.460 -0.182 0.000 1.241 147 Y HN 0.547 nan 8.280 nan 0.000 0.468 148 Y N 1.102 121.399 120.300 -0.004 0.000 2.373 148 Y HA 0.773 5.323 4.550 0.000 0.000 0.336 148 Y C -0.358 175.491 175.900 -0.085 0.000 0.979 148 Y CA -0.781 57.217 58.100 -0.170 0.000 1.080 148 Y CB 1.556 39.907 38.460 -0.182 0.000 1.190 148 Y HN 0.703 nan 8.280 nan 0.000 0.446 149 G N 3.029 111.375 108.800 -0.756 0.000 2.664 149 G HA2 0.389 4.349 3.960 0.000 0.000 0.303 149 G HA3 0.389 4.349 3.960 0.000 0.000 0.303 149 G C -2.463 172.105 174.900 -0.553 0.000 1.243 149 G CA -0.707 44.102 45.100 -0.486 0.000 0.826 149 G HN 0.394 nan 8.290 nan 0.000 0.498 150 Y N 0.001 120.125 120.300 -0.294 0.000 2.512 150 Y HA 0.681 5.231 4.550 0.000 0.000 0.348 150 Y C -0.342 175.485 175.900 -0.121 0.000 0.990 150 Y CA -1.038 56.934 58.100 -0.212 0.000 1.033 150 Y CB 2.756 41.106 38.460 -0.183 0.000 1.259 150 Y HN 0.471 nan 8.280 nan 0.000 0.461 151 N N 1.569 120.272 118.700 0.006 0.000 2.607 151 N HA 0.414 5.154 4.740 0.000 0.000 0.271 151 N C 0.223 175.718 175.510 -0.024 0.000 1.142 151 N CA 0.676 53.718 53.050 -0.014 0.000 0.810 151 N CB 0.956 39.425 38.487 -0.030 0.000 1.306 151 N HN 0.945 nan 8.380 nan 0.000 0.536 152 G N 3.254 112.049 108.800 -0.009 0.000 2.596 152 G HA2 -0.317 3.643 3.960 0.000 0.000 0.304 152 G HA3 -0.317 3.643 3.960 0.000 0.000 0.304 152 G C 0.670 175.584 174.900 0.023 0.000 1.189 152 G CA 0.704 45.794 45.100 -0.017 0.000 0.986 152 G HN 1.137 nan 8.290 nan 0.000 0.548 153 A N -0.027 122.792 122.820 -0.001 0.000 2.337 153 A HA 0.691 5.011 4.320 0.000 0.000 0.227 153 A C 1.032 178.603 177.584 -0.021 0.000 1.259 153 A CA 0.887 52.934 52.037 0.017 0.000 0.870 153 A CB -0.215 18.791 19.000 0.010 0.000 0.927 153 A HN 0.505 nan 8.150 nan 0.000 0.497 154 M N 0.305 119.868 119.600 -0.063 0.000 2.472 154 M HA 0.303 4.783 4.480 0.000 0.000 0.331 154 M C -0.551 175.523 176.300 -0.376 0.000 1.170 154 M CA -0.240 54.961 55.300 -0.165 0.000 1.009 154 M CB 1.653 34.205 32.600 -0.080 0.000 1.672 154 M HN 0.213 nan 8.290 nan 0.000 0.453 155 Q N 1.706 121.185 119.800 -0.535 0.000 2.256 155 Q HA 0.512 4.853 4.340 0.000 0.000 0.254 155 Q C -1.116 174.677 176.000 -0.344 0.000 0.916 155 Q CA -0.546 54.814 55.803 -0.738 0.000 0.932 155 Q CB 1.807 30.218 28.738 -0.544 0.000 1.207 155 Q HN 0.460 nan 8.270 nan 0.000 0.426 156 V N 3.182 122.824 119.914 -0.453 0.000 2.409 156 V HA 0.313 4.434 4.120 0.000 0.000 0.291 156 V C -1.178 174.794 176.094 -0.204 0.000 1.020 156 V CA -0.856 61.335 62.300 -0.181 0.000 0.848 156 V CB 0.614 32.356 31.823 -0.136 0.000 0.990 156 V HN 0.631 nan 8.190 nan 0.000 0.430 157 Y N 1.951 122.328 120.300 0.128 0.000 2.328 157 Y HA 0.570 5.120 4.550 0.000 0.000 0.337 157 Y C 0.626 176.538 175.900 0.021 0.000 0.966 157 Y CA -0.318 57.835 58.100 0.089 0.000 1.136 157 Y CB 2.126 40.659 38.460 0.122 0.000 1.170 157 Y HN 0.585 nan 8.280 nan 0.000 0.470 158 S N 4.588 120.320 115.700 0.054 0.000 2.596 158 S HA 0.489 4.959 4.470 0.000 0.000 0.318 158 S C -1.120 173.402 174.600 -0.130 0.000 1.097 158 S CA -0.691 57.503 58.200 -0.010 0.000 1.080 158 S CB 0.145 63.240 63.200 -0.176 0.000 0.991 158 S HN 0.352 nan 8.310 nan 0.000 0.471 159 F N 2.263 122.173 119.950 -0.066 0.000 2.404 159 F HA 0.399 4.926 4.527 0.000 0.000 0.358 159 F C 0.136 176.015 175.800 0.132 0.000 1.120 159 F CA -0.797 57.198 58.000 -0.009 0.000 1.144 159 F CB 0.822 39.632 39.000 -0.317 0.000 1.133 159 F HN 0.189 nan 8.300 nan 0.000 0.495 160 V N 4.006 124.139 119.914 0.365 0.000 2.370 160 V HA 0.623 4.743 4.120 0.000 0.000 0.283 160 V C 0.428 176.828 176.094 0.510 0.000 1.023 160 V CA -1.230 61.264 62.300 0.323 0.000 0.857 160 V CB 0.964 32.752 31.823 -0.058 0.000 0.985 160 V HN 0.893 nan 8.190 nan 0.000 0.443 161 A N 3.944 127.097 122.820 0.555 0.000 2.466 161 A HA 0.223 4.544 4.320 0.000 0.000 0.238 161 A C 0.844 178.474 177.584 0.077 0.000 1.074 161 A CA 0.083 52.197 52.037 0.129 0.000 0.774 161 A CB 0.158 19.227 19.000 0.114 0.000 1.015 161 A HN 0.903 nan 8.150 nan 0.000 0.498 162 Q N -0.240 119.532 119.800 -0.048 0.000 2.319 162 Q HA 0.141 4.481 4.340 0.000 0.000 0.202 162 Q C -0.602 175.392 176.000 -0.008 0.000 0.896 162 Q CA 0.490 56.285 55.803 -0.014 0.000 0.942 162 Q CB 0.482 29.195 28.738 -0.042 0.000 1.083 162 Q HN 0.744 nan 8.270 nan 0.000 0.510 163 T N 0.339 114.894 114.554 0.003 0.000 2.889 163 T HA 0.181 4.532 4.350 0.000 0.000 0.315 163 T C -0.883 173.868 174.700 0.085 0.000 1.291 163 T CA -0.883 61.230 62.100 0.022 0.000 1.028 163 T CB 1.320 70.190 68.868 0.003 0.000 1.235 163 T HN 0.024 nan 8.240 nan 0.000 0.491 164 N N 2.375 121.134 118.700 0.099 0.000 2.416 164 N HA 0.090 4.830 4.740 0.000 0.000 0.271 164 N C -0.386 175.253 175.510 0.216 0.000 1.245 164 N CA 0.356 53.547 53.050 0.236 0.000 0.940 164 N CB 0.558 39.179 38.487 0.224 0.000 1.175 164 N HN 0.456 nan 8.380 nan 0.000 0.483 165 T N 1.163 115.933 114.554 0.359 0.000 3.316 165 T HA 0.093 4.443 4.350 0.000 0.000 0.341 165 T C 1.558 176.437 174.700 0.299 0.000 1.397 165 T CA -0.504 61.774 62.100 0.297 0.000 1.085 165 T CB -0.071 69.008 68.868 0.351 0.000 1.160 165 T HN 0.457 nan 8.240 nan 0.000 0.694 166 T N -0.891 113.544 114.554 -0.199 0.000 3.113 166 T HA 0.039 4.389 4.350 0.000 0.000 0.256 166 T C 0.767 175.267 174.700 -0.333 0.000 1.131 166 T CA -0.096 61.477 62.100 -0.879 0.000 1.074 166 T CB -0.106 68.222 68.868 -0.898 0.000 0.944 166 T HN 0.374 nan 8.240 nan 0.000 0.516 167 N N 0.647 119.351 118.700 0.006 0.000 2.617 167 N HA 0.282 5.022 4.740 0.000 0.000 0.263 167 N C -2.011 173.663 175.510 0.274 0.000 1.074 167 N CA -0.920 52.193 53.050 0.104 0.000 0.841 167 N CB 0.622 39.131 38.487 0.037 0.000 1.221 167 N HN 0.333 nan 8.380 nan 0.000 0.529 168 Y N 1.900 122.328 120.300 0.212 0.000 2.409 168 Y HA 0.656 5.206 4.550 0.000 0.000 0.343 168 Y C -0.871 175.157 175.900 0.214 0.000 0.973 168 Y CA -0.888 57.375 58.100 0.271 0.000 1.064 168 Y CB 1.825 40.547 38.460 0.437 0.000 1.207 168 Y HN 0.383 nan 8.280 nan 0.000 0.452 169 S N 4.065 119.478 115.700 -0.477 0.000 2.594 169 S HA 0.913 5.383 4.470 0.000 0.000 0.296 169 S C -0.729 173.420 174.600 -0.752 0.000 1.124 169 S CA 0.253 58.196 58.200 -0.428 0.000 1.011 169 S CB 0.751 63.845 63.200 -0.177 0.000 1.016 169 S HN 1.300 nan 8.310 nan 0.000 0.485 170 G N 1.949 110.441 108.800 -0.515 0.000 2.600 170 G HA2 0.508 4.468 3.960 0.000 0.000 0.293 170 G HA3 0.508 4.468 3.960 0.000 0.000 0.293 170 G C -2.295 172.596 174.900 -0.014 0.000 1.408 170 G CA -0.510 44.428 45.100 -0.271 0.000 0.782 170 G HN 0.570 nan 8.290 nan 0.000 0.482 171 D N -0.135 120.311 120.400 0.076 0.000 2.542 171 D HA 0.349 4.990 4.640 0.000 0.000 0.252 171 D C 1.163 177.549 176.300 0.144 0.000 1.222 171 D CA -0.496 53.562 54.000 0.096 0.000 0.895 171 D CB 2.041 42.871 40.800 0.049 0.000 1.207 171 D HN 0.055 nan 8.370 nan 0.000 0.558 172 V N 4.116 124.110 119.914 0.133 0.000 2.720 172 V HA -0.188 3.933 4.120 0.000 0.000 0.256 172 V C 2.311 178.459 176.094 0.089 0.000 1.082 172 V CA 1.254 63.585 62.300 0.052 0.000 1.101 172 V CB -0.335 31.357 31.823 -0.217 0.000 0.693 172 V HN 0.406 nan 8.190 nan 0.000 0.479 173 K N 1.221 121.700 120.400 0.132 0.000 2.211 173 K HA -0.164 4.156 4.320 0.000 0.000 0.204 173 K C 1.787 178.433 176.600 0.076 0.000 1.047 173 K CA 1.337 57.724 56.287 0.167 0.000 0.935 173 K CB -0.422 32.142 32.500 0.106 0.000 0.728 173 K HN 0.447 nan 8.250 nan 0.000 0.452 174 N N -0.288 118.401 118.700 -0.018 0.000 2.223 174 N HA -0.135 4.605 4.740 0.000 0.000 0.185 174 N C 1.481 176.781 175.510 -0.350 0.000 1.016 174 N CA 1.240 54.178 53.050 -0.186 0.000 0.863 174 N CB -0.233 38.072 38.487 -0.304 0.000 0.983 174 N HN 0.218 nan 8.380 nan 0.000 0.429 175 F N -0.184 119.534 119.950 -0.388 0.000 2.234 175 F HA 0.056 4.583 4.527 0.000 0.000 0.296 175 F C 1.926 177.458 175.800 -0.447 0.000 1.089 175 F CA 0.426 58.032 58.000 -0.658 0.000 1.343 175 F CB -0.566 37.782 39.000 -1.087 0.000 1.040 175 F HN -0.105 nan 8.300 nan 0.000 0.498 176 F N 0.809 120.697 119.950 -0.103 0.000 2.171 176 F HA -0.189 4.339 4.527 0.000 0.000 0.300 176 F C 2.169 177.914 175.800 -0.092 0.000 1.090 176 F CA 1.062 58.961 58.000 -0.168 0.000 1.293 176 F CB -1.037 37.894 39.000 -0.114 0.000 1.013 176 F HN -0.053 nan 8.300 nan 0.000 0.486 177 N N -0.770 118.000 118.700 0.117 0.000 2.120 177 N HA -0.243 4.497 4.740 0.000 0.000 0.188 177 N C 1.855 177.385 175.510 0.032 0.000 1.024 177 N CA 1.250 54.337 53.050 0.061 0.000 0.852 177 N CB -0.980 37.523 38.487 0.026 0.000 1.003 177 N HN 0.337 nan 8.380 nan 0.000 0.424 178 Y N 1.614 121.855 120.300 -0.098 0.000 2.181 178 Y HA -0.068 4.482 4.550 0.000 0.000 0.288 178 Y C 2.169 178.033 175.900 -0.060 0.000 1.146 178 Y CA 1.309 59.361 58.100 -0.080 0.000 1.164 178 Y CB -0.316 38.083 38.460 -0.101 0.000 0.982 178 Y HN -0.024 nan 8.280 nan 0.000 0.515 179 L N -0.145 121.074 121.223 -0.007 0.000 2.056 179 L HA -0.209 4.131 4.340 0.000 0.000 0.207 179 L C 2.749 179.563 176.870 -0.094 0.000 1.078 179 L CA 1.656 56.391 54.840 -0.175 0.000 0.749 179 L CB -0.584 41.252 42.059 -0.372 0.000 0.901 179 L HN 0.166 nan 8.230 nan 0.000 0.433 180 R N 0.291 120.806 120.500 0.025 0.000 2.081 180 R HA -0.178 4.162 4.340 0.000 0.000 0.235 180 R C 1.632 177.906 176.300 -0.043 0.000 1.131 180 R CA 1.975 58.116 56.100 0.069 0.000 0.960 180 R CB -0.092 30.264 30.300 0.094 0.000 0.856 180 R HN 0.318 nan 8.270 nan 0.000 0.436 181 D N -0.279 120.056 120.400 -0.109 0.000 2.249 181 D HA -0.034 4.606 4.640 0.000 0.000 0.205 181 D C 0.676 176.855 176.300 -0.202 0.000 0.962 181 D CA 0.822 54.739 54.000 -0.138 0.000 0.860 181 D CB 0.065 40.785 40.800 -0.134 0.000 0.955 181 D HN 0.297 nan 8.370 nan 0.000 0.505 182 N N -0.285 118.220 118.700 -0.324 0.000 2.159 182 N HA 0.058 4.798 4.740 0.000 0.000 0.217 182 N C 0.579 175.945 175.510 -0.239 0.000 1.223 182 N CA 0.033 52.875 53.050 -0.347 0.000 0.896 182 N CB 1.256 39.346 38.487 -0.661 0.000 1.064 182 N HN -0.011 nan 8.380 nan 0.000 0.518 183 K N -0.347 119.946 120.400 -0.179 0.000 2.553 183 K HA 0.232 4.552 4.320 0.000 0.000 0.205 183 K C 0.724 177.322 176.600 -0.002 0.000 1.168 183 K CA 0.081 56.311 56.287 -0.095 0.000 1.043 183 K CB 1.306 33.696 32.500 -0.182 0.000 0.967 183 K HN 0.119 nan 8.250 nan 0.000 0.585 184 G N 2.047 110.840 108.800 -0.012 0.000 2.168 184 G HA2 -0.365 3.595 3.960 0.000 0.000 0.257 184 G HA3 -0.365 3.595 3.960 0.000 0.000 0.257 184 G C -0.071 174.855 174.900 0.044 0.000 0.997 184 G CA 0.505 45.614 45.100 0.016 0.000 0.708 184 G HN 0.420 nan 8.290 nan 0.000 0.520 185 Y N 1.102 121.352 120.300 -0.083 0.000 2.632 185 Y HA 0.320 4.870 4.550 0.000 0.000 0.329 185 Y C 0.726 176.554 175.900 -0.121 0.000 1.174 185 Y CA -0.210 57.810 58.100 -0.133 0.000 1.469 185 Y CB 0.433 38.781 38.460 -0.185 0.000 1.242 185 Y HN 0.178 nan 8.280 nan 0.000 0.540 186 N N 5.327 123.650 118.700 -0.629 0.000 2.807 186 N HA 0.193 4.934 4.740 0.000 0.000 0.259 186 N C 0.590 175.719 175.510 -0.635 0.000 1.149 186 N CA 0.514 53.289 53.050 -0.459 0.000 1.042 186 N CB 0.244 38.563 38.487 -0.280 0.000 1.367 186 N HN 0.771 nan 8.380 nan 0.000 0.516 187 A N 2.506 125.069 122.820 -0.429 0.000 2.070 187 A HA -0.065 4.255 4.320 0.000 0.000 0.220 187 A C 2.081 179.500 177.584 -0.275 0.000 1.159 187 A CA 1.562 53.430 52.037 -0.282 0.000 0.656 187 A CB -0.552 18.424 19.000 -0.040 0.000 0.800 187 A HN 0.628 nan 8.150 nan 0.000 0.453 188 A N -1.062 121.617 122.820 -0.235 0.000 2.014 188 A HA 0.270 4.591 4.320 0.000 0.000 0.218 188 A C 2.030 179.468 177.584 -0.243 0.000 1.163 188 A CA 1.520 53.435 52.037 -0.204 0.000 0.652 188 A CB -0.571 18.345 19.000 -0.139 0.000 0.808 188 A HN 0.759 nan 8.150 nan 0.000 0.449 189 G N -1.901 106.749 108.800 -0.249 0.000 3.192 189 G HA2 0.283 4.243 3.960 0.000 0.000 0.239 189 G HA3 0.283 4.243 3.960 0.000 0.000 0.239 189 G C 0.300 175.086 174.900 -0.190 0.000 1.084 189 G CA -0.175 44.812 45.100 -0.188 0.000 0.784 189 G HN 0.299 nan 8.290 nan 0.000 0.540 190 Q N 0.490 120.109 119.800 -0.302 0.000 2.271 190 Q HA 0.427 4.767 4.340 0.000 0.000 0.258 190 Q C -1.428 174.426 176.000 -0.244 0.000 0.936 190 Q CA -0.519 55.174 55.803 -0.184 0.000 0.909 190 Q CB 1.862 30.430 28.738 -0.283 0.000 1.253 190 Q HN 0.360 nan 8.270 nan 0.000 0.440 191 Y N -0.052 120.223 120.300 -0.042 0.000 2.387 191 Y HA 0.305 4.855 4.550 0.000 0.000 0.336 191 Y C 0.347 176.236 175.900 -0.019 0.000 1.067 191 Y CA -0.889 57.189 58.100 -0.037 0.000 1.114 191 Y CB 1.424 39.881 38.460 -0.005 0.000 1.208 191 Y HN 0.215 nan 8.280 nan 0.000 0.458 192 V N 5.390 125.362 119.914 0.097 0.000 2.427 192 V HA 0.047 4.167 4.120 0.000 0.000 0.268 192 V C 0.759 176.946 176.094 0.155 0.000 1.046 192 V CA 0.099 62.451 62.300 0.087 0.000 0.970 192 V CB 0.269 32.102 31.823 0.016 0.000 1.001 192 V HN 0.811 nan 8.190 nan 0.000 0.476 193 L N 3.639 124.972 121.223 0.183 0.000 2.354 193 L HA 0.213 4.554 4.340 0.000 0.000 0.212 193 L C 0.975 177.973 176.870 0.214 0.000 1.091 193 L CA 0.557 55.505 54.840 0.180 0.000 0.828 193 L CB 0.122 42.281 42.059 0.166 0.000 0.973 193 L HN 0.792 nan 8.230 nan 0.000 0.461 194 S N -2.102 113.747 115.700 0.248 0.000 2.596 194 S HA 0.529 4.999 4.470 0.000 0.000 0.270 194 S C -1.659 173.120 174.600 0.298 0.000 1.155 194 S CA -0.593 57.769 58.200 0.270 0.000 0.827 194 S CB 2.393 65.778 63.200 0.309 0.000 1.130 194 S HN 0.027 nan 8.310 nan 0.000 0.467 195 Y N 1.470 121.898 120.300 0.212 0.000 2.317 195 Y HA 0.487 5.038 4.550 0.000 0.000 0.329 195 Y C -1.117 175.008 175.900 0.374 0.000 1.101 195 Y CA -0.707 57.569 58.100 0.294 0.000 1.228 195 Y CB 1.095 39.729 38.460 0.289 0.000 1.123 195 Y HN 0.932 nan 8.280 nan 0.000 0.457 196 Q N 4.230 124.398 119.800 0.614 0.000 2.451 196 Q HA 0.643 4.983 4.340 0.000 0.000 0.281 196 Q C -1.970 174.166 176.000 0.227 0.000 1.099 196 Q CA -1.169 54.812 55.803 0.296 0.000 0.806 196 Q CB 3.709 32.611 28.738 0.274 0.000 1.419 196 Q HN 0.525 nan 8.270 nan 0.000 0.427 197 F N -0.324 119.337 119.950 -0.482 0.000 2.588 197 F HA 0.724 5.251 4.527 0.000 0.000 0.314 197 F C -0.545 174.928 175.800 -0.544 0.000 1.134 197 F CA 0.023 57.619 58.000 -0.673 0.000 0.961 197 F CB 1.794 39.917 39.000 -1.461 0.000 1.239 197 F HN 0.652 nan 8.300 nan 0.000 0.448 198 G N 2.031 110.186 108.800 -1.074 0.000 2.474 198 G HA2 0.461 4.421 3.960 0.000 0.000 0.234 198 G HA3 0.461 4.421 3.960 0.000 0.000 0.234 198 G C -1.577 172.936 174.900 -0.645 0.000 1.204 198 G CA -0.059 44.564 45.100 -0.795 0.000 0.939 198 G HN 0.761 nan 8.290 nan 0.000 0.491 199 T N 0.081 114.409 114.554 -0.377 0.000 2.916 199 T HA 0.600 4.950 4.350 0.000 0.000 0.298 199 T C -1.526 173.077 174.700 -0.161 0.000 1.031 199 T CA -0.346 61.612 62.100 -0.238 0.000 0.993 199 T CB 1.768 70.551 68.868 -0.141 0.000 1.045 199 T HN 0.368 nan 8.240 nan 0.000 0.454 200 E N 5.646 125.701 120.200 -0.241 0.000 2.055 200 E HA 0.349 4.699 4.350 0.000 0.000 0.274 200 E C -2.418 173.883 176.600 -0.498 0.000 0.949 200 E CA -2.026 54.127 56.400 -0.410 0.000 0.775 200 E CB 1.471 30.916 29.700 -0.425 0.000 1.097 200 E HN 0.454 nan 8.360 nan 0.000 0.404 201 P HA 0.180 nan 4.420 nan 0.000 0.286 201 P C -0.604 176.189 177.300 -0.845 0.000 1.261 201 P CA -0.308 62.241 63.100 -0.918 0.000 0.821 201 P CB 0.992 31.595 31.700 -1.828 0.000 1.013 202 F N -0.200 119.439 119.950 -0.517 0.000 2.539 202 F HA 0.192 4.720 4.527 0.001 0.000 0.277 202 F C 1.450 177.133 175.800 -0.195 0.000 0.925 202 F CA 1.027 58.822 58.000 -0.340 0.000 1.193 202 F CB -0.421 38.466 39.000 -0.189 0.000 1.128 202 F HN 0.280 nan 8.300 nan 0.000 0.740 203 T N -1.956 112.707 114.554 0.181 0.000 2.864 203 T HA 0.740 5.091 4.350 0.000 0.000 0.299 203 T C -0.166 174.787 174.700 0.422 0.000 1.166 203 T CA -0.418 61.841 62.100 0.265 0.000 1.007 203 T CB 1.661 70.640 68.868 0.186 0.000 1.219 203 T HN 0.905 nan 8.240 nan 0.000 0.506 204 G N 0.522 109.564 108.800 0.404 0.000 2.352 204 G HA2 0.322 4.282 3.960 0.000 0.000 0.324 204 G HA3 0.322 4.282 3.960 0.000 0.000 0.324 204 G C -0.926 174.051 174.900 0.127 0.000 1.249 204 G CA -0.388 44.871 45.100 0.266 0.000 1.053 204 G HN 1.338 nan 8.290 nan 0.000 0.492 205 S N -0.275 115.289 115.700 -0.226 0.000 2.561 205 S HA 0.847 5.317 4.470 0.000 0.000 0.303 205 S C 0.221 174.302 174.600 -0.865 0.000 1.110 205 S CA 0.133 58.024 58.200 -0.514 0.000 1.034 205 S CB 1.541 64.584 63.200 -0.262 0.000 1.010 205 S HN 1.951 nan 8.310 nan 0.000 0.482 206 G N 0.970 108.877 108.800 -1.487 0.000 2.718 206 G HA2 0.627 4.588 3.960 0.000 0.000 0.295 206 G HA3 0.627 4.588 3.960 0.000 0.000 0.295 206 G C -1.434 172.985 174.900 -0.801 0.000 1.421 206 G CA -0.515 43.908 45.100 -1.127 0.000 0.902 206 G HN 0.491 nan 8.290 nan 0.000 0.501 207 T N 1.301 115.677 114.554 -0.296 0.000 2.847 207 T HA 0.391 4.742 4.350 0.000 0.000 0.291 207 T C -0.795 173.677 174.700 -0.380 0.000 0.998 207 T CA -0.329 61.620 62.100 -0.251 0.000 0.967 207 T CB 1.318 70.063 68.868 -0.206 0.000 0.954 207 T HN 0.512 nan 8.240 nan 0.000 0.441 208 L N 4.527 125.421 121.223 -0.548 0.000 2.260 208 L HA 0.575 4.915 4.340 0.000 0.000 0.289 208 L C -0.131 176.457 176.870 -0.470 0.000 1.057 208 L CA -0.327 53.997 54.840 -0.859 0.000 0.811 208 L CB 0.505 42.005 42.059 -0.931 0.000 1.184 208 L HN 0.507 nan 8.230 nan 0.000 0.429 209 N N 3.794 122.307 118.700 -0.312 0.000 2.437 209 N HA 0.381 5.122 4.740 0.000 0.000 0.259 209 N C -1.400 174.012 175.510 -0.163 0.000 0.983 209 N CA -0.483 52.445 53.050 -0.203 0.000 0.937 209 N CB 1.242 39.654 38.487 -0.126 0.000 1.122 209 N HN 0.409 nan 8.380 nan 0.000 0.499 210 V N 4.077 123.803 119.914 -0.314 0.000 2.304 210 V HA 0.347 4.467 4.120 0.000 0.000 0.269 210 V C 1.269 177.350 176.094 -0.021 0.000 1.036 210 V CA -0.365 61.831 62.300 -0.174 0.000 0.840 210 V CB 0.215 31.732 31.823 -0.510 0.000 1.036 210 V HN 0.909 nan 8.190 nan 0.000 0.466 211 A N 3.901 126.759 122.820 0.063 0.000 1.902 211 A HA 0.059 4.379 4.320 0.000 0.000 0.217 211 A C 1.213 178.861 177.584 0.106 0.000 1.181 211 A CA 1.566 53.644 52.037 0.068 0.000 0.623 211 A CB 0.054 19.085 19.000 0.052 0.000 0.818 211 A HN 0.791 nan 8.150 nan 0.000 0.443 212 S N -3.225 112.569 115.700 0.157 0.000 2.543 212 S HA 0.479 4.949 4.470 0.000 0.000 0.273 212 S C -2.225 172.551 174.600 0.293 0.000 1.152 212 S CA -0.415 57.894 58.200 0.182 0.000 0.910 212 S CB 0.997 64.261 63.200 0.106 0.000 1.105 212 S HN 0.656 nan 8.310 nan 0.000 0.465 213 W N 4.128 125.490 121.300 0.103 0.000 3.042 213 W HA 0.599 5.259 4.660 0.000 0.000 0.337 213 W C -0.890 175.708 176.519 0.133 0.000 1.086 213 W CA -0.183 57.216 57.345 0.091 0.000 1.236 213 W CB 1.607 31.168 29.460 0.169 0.000 1.381 213 W HN 0.807 nan 8.180 nan 0.000 0.472 214 T N 2.297 116.491 114.554 -0.601 0.000 2.907 214 T HA 0.944 5.294 4.350 0.000 0.000 0.292 214 T C -0.812 173.300 174.700 -0.980 0.000 1.043 214 T CA -0.495 61.277 62.100 -0.545 0.000 1.003 214 T CB 1.830 70.562 68.868 -0.227 0.000 1.084 214 T HN 1.283 nan 8.240 nan 0.000 0.483 215 A N 1.420 123.782 122.820 -0.763 0.000 2.599 215 A HA 0.882 5.202 4.320 0.000 0.000 0.294 215 A C -0.487 176.831 177.584 -0.444 0.000 1.055 215 A CA -0.467 51.110 52.037 -0.766 0.000 0.683 215 A CB 1.127 19.284 19.000 -1.406 0.000 1.278 215 A HN 2.076 nan 8.150 nan 0.000 0.412 216 S N 0.036 115.594 115.700 -0.236 0.000 2.565 216 S HA 0.799 5.270 4.470 0.000 0.000 0.269 216 S C -1.235 173.425 174.600 0.099 0.000 1.153 216 S CA -0.638 57.521 58.200 -0.068 0.000 0.835 216 S CB 1.039 64.219 63.200 -0.033 0.000 1.122 216 S HN 0.920 nan 8.310 nan 0.000 0.462 217 I N 2.492 123.127 120.570 0.109 0.000 2.382 217 I HA 0.453 4.623 4.170 0.000 0.000 0.286 217 I C -0.668 175.496 176.117 0.078 0.000 1.002 217 I CA -0.673 60.712 61.300 0.140 0.000 1.135 217 I CB 1.522 39.617 38.000 0.158 0.000 1.288 217 I HN 0.589 nan 8.210 nan 0.000 0.448 218 N N 0.000 118.740 118.700 0.067 0.000 1.763 218 N HA 0.000 4.740 4.740 0.000 0.000 0.220 218 N CA 0.000 53.076 53.050 0.043 0.000 0.885 218 N CB 0.000 38.509 38.487 0.036 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667