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 1oa3_1_A DATA FIRST_RESID 2 DATA SEQUENCE TScDQYATFS GNGYIVSNNL WGASAGSGFG cVTSVSLNGA ASWHADWQWS DATA SEQUENCE GGQNNVKSYQ NVQINIPQKR TVNSIGSMPT TASWSYSGSD IRANVAYDLF DATA SEQUENCE TAANPNHVTY SGDYELMIWL GKYGDIGPIG SSQGTVNVGG QTWTLYYGYN DATA SEQUENCE GAMQVYSFVA QSNTTSYSGD VKNFFNYLRD NKGYNAGGQY 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 0.000 174.842 174.700 0.237 0.000 1.109 2 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 3 S N -0.270 115.617 115.700 0.311 0.000 2.537 3 S HA 0.534 5.006 4.470 0.003 0.000 0.270 3 S C -0.207 174.485 174.600 0.153 0.000 1.142 3 S CA -0.606 57.728 58.200 0.225 0.000 0.870 3 S CB 0.992 64.319 63.200 0.212 0.000 1.112 3 S HN 0.908 nan 8.310 nan 0.000 0.466 4 c N 1.877 120.534 118.600 0.095 0.000 3.183 4 c HA 0.382 4.954 4.570 0.003 0.000 0.285 4 c C 0.174 174.298 174.090 0.058 0.000 1.313 4 c CA -0.666 55.718 56.329 0.092 0.000 1.711 4 c CB -1.353 41.195 42.510 0.063 0.000 2.135 4 c HN 0.740 nan 8.230 nan 0.000 0.651 5 D N 1.355 121.774 120.400 0.031 0.000 2.443 5 D HA -0.026 4.616 4.640 0.003 0.000 0.239 5 D C 1.138 177.412 176.300 -0.043 0.000 1.136 5 D CA 0.333 54.334 54.000 0.001 0.000 0.879 5 D CB 0.501 41.301 40.800 -0.001 0.000 1.195 5 D HN 0.392 nan 8.370 nan 0.000 0.443 6 Q N 1.477 121.215 119.800 -0.103 0.000 2.133 6 Q HA -0.233 4.109 4.340 0.003 0.000 0.208 6 Q C 0.102 175.773 176.000 -0.549 0.000 0.991 6 Q CA 1.677 57.282 55.803 -0.331 0.000 0.867 6 Q CB 0.034 28.517 28.738 -0.424 0.000 0.911 6 Q HN 0.561 nan 8.270 nan 0.000 0.417 7 Y N -0.825 119.476 120.300 0.002 0.000 2.713 7 Y HA 0.485 5.037 4.550 0.003 0.000 0.269 7 Y C -0.033 175.823 175.900 -0.074 0.000 1.106 7 Y CA -0.422 57.664 58.100 -0.023 0.000 1.174 7 Y CB 0.212 38.659 38.460 -0.021 0.000 1.186 7 Y HN 0.108 nan 8.280 nan 0.000 0.555 8 A N 1.076 123.886 122.820 -0.017 0.000 2.531 8 A HA 0.457 4.779 4.320 0.003 0.000 0.236 8 A C 0.702 178.139 177.584 -0.245 0.000 1.062 8 A CA 0.812 52.750 52.037 -0.164 0.000 0.760 8 A CB -0.078 18.810 19.000 -0.187 0.000 0.995 8 A HN 0.376 nan 8.150 nan 0.000 0.501 9 T N -1.046 113.248 114.554 -0.432 0.000 2.900 9 T HA 0.731 5.083 4.350 0.003 0.000 0.303 9 T C -0.922 173.350 174.700 -0.713 0.000 1.142 9 T CA -0.561 61.296 62.100 -0.406 0.000 1.007 9 T CB 1.060 69.828 68.868 -0.166 0.000 1.156 9 T HN 0.398 nan 8.240 nan 0.000 0.490 10 F N 0.668 120.602 119.950 -0.027 0.000 2.547 10 F HA 0.705 5.234 4.527 0.003 0.000 0.316 10 F C 0.242 176.037 175.800 -0.009 0.000 1.121 10 F CA -0.710 57.281 58.000 -0.015 0.000 0.911 10 F CB 2.689 41.676 39.000 -0.022 0.000 1.179 10 F HN 0.680 nan 8.300 nan 0.000 0.443 11 S N 1.025 116.835 115.700 0.184 0.000 2.503 11 S HA 0.919 5.391 4.470 0.003 0.000 0.301 11 S C -0.307 174.376 174.600 0.138 0.000 1.087 11 S CA -0.945 57.334 58.200 0.130 0.000 1.042 11 S CB 1.975 65.224 63.200 0.083 0.000 1.043 11 S HN 0.991 nan 8.310 nan 0.000 0.489 12 G N 1.620 110.508 108.800 0.146 0.000 2.761 12 G HA2 0.506 4.468 3.960 0.003 0.000 0.296 12 G HA3 0.506 4.468 3.960 0.003 0.000 0.296 12 G C -0.324 174.673 174.900 0.162 0.000 1.416 12 G CA -0.200 44.984 45.100 0.141 0.000 1.105 12 G HN 0.976 nan 8.290 nan 0.000 0.565 13 N N -0.305 118.459 118.700 0.107 0.000 1.194 13 N HA -0.279 4.463 4.740 0.003 0.000 0.131 13 N C 1.588 177.098 175.510 -0.001 0.000 0.688 13 N CA 2.323 55.410 53.050 0.062 0.000 0.927 13 N CB -1.097 37.446 38.487 0.093 0.000 1.224 13 N HN 1.404 nan 8.380 nan 0.000 0.529 14 G N -2.550 106.168 108.800 -0.136 0.000 3.189 14 G HA2 0.281 4.243 3.960 0.003 0.000 0.225 14 G HA3 0.281 4.243 3.960 0.003 0.000 0.225 14 G C -0.655 174.073 174.900 -0.288 0.000 1.159 14 G CA 0.102 45.059 45.100 -0.239 0.000 0.763 14 G HN 0.468 nan 8.290 nan 0.000 0.549 15 Y N -0.298 120.050 120.300 0.080 0.000 2.457 15 Y HA 0.671 5.223 4.550 0.003 0.000 0.333 15 Y C 0.221 176.145 175.900 0.040 0.000 1.119 15 Y CA -1.275 56.877 58.100 0.087 0.000 1.143 15 Y CB 1.710 40.233 38.460 0.105 0.000 1.230 15 Y HN -0.167 nan 8.280 nan 0.000 0.469 16 I N 2.445 123.118 120.570 0.172 0.000 2.533 16 I HA 0.410 4.582 4.170 0.003 0.000 0.290 16 I C -1.247 174.817 176.117 -0.088 0.000 1.056 16 I CA -0.996 60.336 61.300 0.052 0.000 1.057 16 I CB 1.930 39.949 38.000 0.033 0.000 1.240 16 I HN 0.201 nan 8.210 nan 0.000 0.423 17 V N 4.711 124.548 119.914 -0.127 0.000 2.398 17 V HA 0.488 4.611 4.120 0.003 0.000 0.286 17 V C -0.124 175.850 176.094 -0.201 0.000 1.026 17 V CA -0.205 61.890 62.300 -0.341 0.000 0.868 17 V CB 1.802 33.451 31.823 -0.289 0.000 0.982 17 V HN 0.796 nan 8.190 nan 0.000 0.443 18 S N 3.212 118.748 115.700 -0.273 0.000 2.538 18 S HA 0.363 4.835 4.470 0.003 0.000 0.288 18 S C 0.798 175.342 174.600 -0.095 0.000 1.108 18 S CA -0.683 57.435 58.200 -0.136 0.000 0.971 18 S CB 1.683 64.836 63.200 -0.078 0.000 1.041 18 S HN 0.819 nan 8.310 nan 0.000 0.483 19 N N 2.238 120.925 118.700 -0.023 0.000 2.135 19 N HA -0.079 4.663 4.740 0.003 0.000 0.186 19 N C 0.453 175.968 175.510 0.008 0.000 1.027 19 N CA 0.386 53.445 53.050 0.016 0.000 0.849 19 N CB -0.122 38.375 38.487 0.017 0.000 1.002 19 N HN 0.865 nan 8.380 nan 0.000 0.425 20 N N 0.518 119.242 118.700 0.040 0.000 2.686 20 N HA -0.174 4.568 4.740 0.003 0.000 0.261 20 N C -0.891 174.655 175.510 0.060 0.000 1.001 20 N CA -0.228 52.917 53.050 0.159 0.000 0.764 20 N CB -0.940 37.686 38.487 0.231 0.000 0.898 20 N HN 0.313 nan 8.380 nan 0.000 0.544 21 L N 1.873 122.973 121.223 -0.203 0.000 2.672 21 L HA 0.081 4.423 4.340 0.003 0.000 0.238 21 L C 1.948 178.643 176.870 -0.291 0.000 1.392 21 L CA -0.525 54.164 54.840 -0.252 0.000 1.238 21 L CB -0.884 41.080 42.059 -0.158 0.000 1.548 21 L HN 0.459 nan 8.230 nan 0.000 0.423 22 W N 0.106 121.319 121.300 -0.144 0.000 2.465 22 W HA 0.011 4.672 4.660 0.002 0.000 0.268 22 W C 0.793 177.245 176.519 -0.112 0.000 1.242 22 W CA 0.695 58.019 57.345 -0.035 0.000 1.248 22 W CB -0.413 29.076 29.460 0.049 0.000 1.118 22 W HN 0.405 nan 8.180 nan 0.000 0.587 23 G N 0.042 108.307 108.800 -0.893 0.000 3.690 23 G HA2 0.330 4.293 3.960 0.003 0.000 0.283 23 G HA3 0.330 4.293 3.960 0.003 0.000 0.283 23 G C 1.458 175.926 174.900 -0.719 0.000 1.057 23 G CA 0.252 44.800 45.100 -0.919 0.000 0.821 23 G HN 0.252 nan 8.290 nan 0.000 0.526 24 A N 1.334 123.829 122.820 -0.542 0.000 1.986 24 A HA -0.109 4.213 4.320 0.003 0.000 0.220 24 A C 2.668 180.128 177.584 -0.207 0.000 1.171 24 A CA 2.386 54.177 52.037 -0.410 0.000 0.640 24 A CB -0.525 18.436 19.000 -0.064 0.000 0.811 24 A HN 0.859 nan 8.150 nan 0.000 0.451 25 S N -0.294 115.317 115.700 -0.148 0.000 2.474 25 S HA 0.158 4.630 4.470 0.003 0.000 0.235 25 S C 1.759 176.311 174.600 -0.079 0.000 0.997 25 S CA 1.044 59.207 58.200 -0.062 0.000 0.949 25 S CB -0.443 62.740 63.200 -0.029 0.000 0.766 25 S HN 0.908 nan 8.310 nan 0.000 0.517 26 A N 0.835 123.552 122.820 -0.173 0.000 2.206 26 A HA 0.600 4.922 4.320 0.003 0.000 0.211 26 A C 1.141 178.658 177.584 -0.113 0.000 1.158 26 A CA 0.557 52.502 52.037 -0.153 0.000 0.761 26 A CB -0.585 18.277 19.000 -0.230 0.000 0.801 26 A HN 0.780 nan 8.150 nan 0.000 0.473 27 G N -2.183 106.569 108.800 -0.081 0.000 2.749 27 G HA2 0.507 4.469 3.960 0.003 0.000 0.300 27 G HA3 0.507 4.469 3.960 0.003 0.000 0.300 27 G C -1.184 173.852 174.900 0.226 0.000 1.352 27 G CA -0.160 44.979 45.100 0.066 0.000 0.789 27 G HN 0.121 nan 8.290 nan 0.000 0.509 28 S N -1.058 114.819 115.700 0.295 0.000 2.500 28 S HA 0.914 5.386 4.470 0.003 0.000 0.301 28 S C 0.369 175.092 174.600 0.204 0.000 1.092 28 S CA 0.270 58.612 58.200 0.237 0.000 1.030 28 S CB 1.428 64.703 63.200 0.125 0.000 1.031 28 S HN 2.014 nan 8.310 nan 0.000 0.483 29 G N 1.729 110.516 108.800 -0.022 0.000 2.347 29 G HA2 0.364 4.326 3.960 0.003 0.000 0.224 29 G HA3 0.364 4.326 3.960 0.003 0.000 0.224 29 G C -1.811 172.700 174.900 -0.649 0.000 1.318 29 G CA -0.214 44.620 45.100 -0.444 0.000 1.016 29 G HN 1.153 nan 8.290 nan 0.000 0.469 30 F N -1.409 117.791 119.950 -1.249 0.000 2.713 30 F HA 0.852 5.382 4.527 0.004 0.000 0.311 30 F C -0.192 175.259 175.800 -0.582 0.000 1.141 30 F CA -0.513 57.059 58.000 -0.714 0.000 0.939 30 F CB 1.453 40.259 39.000 -0.324 0.000 1.325 30 F HN 1.440 nan 8.300 nan 0.000 0.453 31 G N 0.316 109.176 108.800 0.100 0.000 2.701 31 G HA2 0.603 4.565 3.960 0.003 0.000 0.300 31 G HA3 0.603 4.565 3.960 0.003 0.000 0.300 31 G C -2.167 172.926 174.900 0.321 0.000 1.410 31 G CA -0.910 44.327 45.100 0.230 0.000 1.014 31 G HN 0.963 nan 8.290 nan 0.000 0.509 32 c N 0.822 119.623 118.600 0.335 0.000 2.802 32 c HA 0.866 5.438 4.570 0.003 0.000 0.307 32 c C 0.150 174.381 174.090 0.235 0.000 1.222 32 c CA -0.747 55.737 56.329 0.257 0.000 1.580 32 c CB 1.088 43.742 42.510 0.240 0.000 2.119 32 c HN 0.941 nan 8.230 nan 0.000 0.479 33 V N -0.280 119.761 119.914 0.212 0.000 2.823 33 V HA 0.883 5.005 4.120 0.003 0.000 0.312 33 V C -0.493 175.673 176.094 0.119 0.000 1.072 33 V CA -0.164 62.264 62.300 0.214 0.000 0.937 33 V CB 1.717 33.700 31.823 0.266 0.000 1.013 33 V HN 0.845 nan 8.190 nan 0.000 0.430 34 T N 2.842 117.338 114.554 -0.097 0.000 2.840 34 T HA 0.451 4.803 4.350 0.003 0.000 0.287 34 T C -0.252 174.310 174.700 -0.231 0.000 0.991 34 T CA -0.172 61.742 62.100 -0.310 0.000 0.964 34 T CB 1.311 69.766 68.868 -0.689 0.000 0.954 34 T HN 1.017 nan 8.240 nan 0.000 0.438 35 S N 2.984 118.512 115.700 -0.285 0.000 2.452 35 S HA 0.376 4.848 4.470 0.003 0.000 0.284 35 S C 1.045 175.562 174.600 -0.139 0.000 1.171 35 S CA -0.691 57.423 58.200 -0.143 0.000 1.064 35 S CB 0.407 63.501 63.200 -0.178 0.000 0.967 35 S HN 0.460 nan 8.310 nan 0.000 0.484 36 V N 3.973 123.880 119.914 -0.011 0.000 2.436 36 V HA 0.293 4.415 4.120 0.003 0.000 0.240 36 V C 0.974 177.075 176.094 0.012 0.000 1.040 36 V CA 0.795 63.098 62.300 0.004 0.000 1.052 36 V CB 0.349 32.212 31.823 0.067 0.000 0.707 36 V HN 0.790 nan 8.190 nan 0.000 0.469 37 S N -0.634 115.090 115.700 0.040 0.000 2.566 37 S HA 0.537 5.009 4.470 0.003 0.000 0.273 37 S C -1.135 173.494 174.600 0.048 0.000 1.157 37 S CA -0.446 57.779 58.200 0.042 0.000 0.938 37 S CB 1.574 64.801 63.200 0.045 0.000 1.087 37 S HN 0.036 nan 8.310 nan 0.000 0.474 38 L N 4.913 126.178 121.223 0.071 0.000 3.202 38 L HA 0.397 4.739 4.340 0.003 0.000 0.278 38 L C 0.479 177.468 176.870 0.198 0.000 1.268 38 L CA 0.039 54.951 54.840 0.121 0.000 1.034 38 L CB -0.155 42.002 42.059 0.164 0.000 1.407 38 L HN 0.809 nan 8.230 nan 0.000 0.581 39 N N -0.167 118.615 118.700 0.137 0.000 2.485 39 N HA 0.392 5.134 4.740 0.003 0.000 0.243 39 N C 0.781 176.378 175.510 0.144 0.000 0.987 39 N CA 0.789 53.922 53.050 0.138 0.000 0.940 39 N CB 1.909 40.449 38.487 0.089 0.000 1.122 39 N HN 0.262 nan 8.380 nan 0.000 0.509 40 G N 2.739 111.658 108.800 0.197 0.000 5.219 40 G HA2 -0.235 3.727 3.960 0.003 0.000 0.267 40 G HA3 -0.235 3.727 3.960 0.003 0.000 0.267 40 G C -0.089 174.966 174.900 0.258 0.000 1.495 40 G CA 0.180 45.385 45.100 0.175 0.000 0.988 40 G HN 1.054 nan 8.290 nan 0.000 0.707 41 A N 0.215 123.126 122.820 0.152 0.000 2.313 41 A HA 1.024 5.346 4.320 0.003 0.000 0.323 41 A C 0.239 177.750 177.584 -0.121 0.000 1.133 41 A CA 0.841 52.915 52.037 0.063 0.000 0.847 41 A CB 1.439 20.468 19.000 0.047 0.000 1.308 41 A HN 2.323 nan 8.150 nan 0.000 0.475 42 A N 0.093 122.724 122.820 -0.315 0.000 2.317 42 A HA 0.691 5.013 4.320 0.003 0.000 0.327 42 A C -0.032 177.616 177.584 0.106 0.000 1.178 42 A CA -0.171 51.707 52.037 -0.264 0.000 0.817 42 A CB 0.807 19.484 19.000 -0.539 0.000 1.189 42 A HN 1.383 nan 8.150 nan 0.000 0.489 43 S N 3.462 119.254 115.700 0.152 0.000 2.561 43 S HA 0.852 5.324 4.470 0.003 0.000 0.303 43 S C -1.111 173.669 174.600 0.300 0.000 1.110 43 S CA -0.440 57.879 58.200 0.199 0.000 1.034 43 S CB 0.536 63.802 63.200 0.110 0.000 1.010 43 S HN 1.289 nan 8.310 nan 0.000 0.482 44 W N 5.006 126.315 121.300 0.015 0.000 2.982 44 W HA 0.469 5.131 4.660 0.003 0.000 0.344 44 W C -1.977 174.567 176.519 0.041 0.000 1.215 44 W CA -0.759 56.564 57.345 -0.038 0.000 1.182 44 W CB 0.097 29.511 29.460 -0.078 0.000 1.437 44 W HN 0.842 nan 8.180 nan 0.000 0.570 45 H N 0.495 119.551 119.070 -0.024 0.000 2.961 45 H HA 0.815 5.373 4.556 0.003 0.000 0.371 45 H C -1.631 173.665 175.328 -0.054 0.000 1.190 45 H CA -0.881 54.987 56.048 -0.299 0.000 1.138 45 H CB 1.598 31.242 29.762 -0.197 0.000 1.816 45 H HN 0.734 nan 8.280 nan 0.000 0.551 46 A N 2.166 124.958 122.820 -0.046 0.000 2.331 46 A HA 0.512 4.834 4.320 0.003 0.000 0.320 46 A C -1.233 176.466 177.584 0.192 0.000 1.138 46 A CA -0.704 51.428 52.037 0.159 0.000 0.790 46 A CB 0.794 19.893 19.000 0.164 0.000 1.206 46 A HN 0.759 nan 8.150 nan 0.000 0.470 47 D N 2.132 122.686 120.400 0.256 0.000 2.481 47 D HA 0.763 5.405 4.640 0.003 0.000 0.244 47 D C -0.533 175.875 176.300 0.180 0.000 1.057 47 D CA 0.091 54.180 54.000 0.147 0.000 0.848 47 D CB 1.459 42.384 40.800 0.208 0.000 1.388 47 D HN 0.697 nan 8.370 nan 0.000 0.475 48 W N 0.756 121.938 121.300 -0.197 0.000 2.989 48 W HA 0.544 5.206 4.660 0.003 0.000 0.344 48 W C -2.066 173.901 176.519 -0.920 0.000 1.233 48 W CA -0.913 56.010 57.345 -0.703 0.000 1.187 48 W CB 1.357 30.651 29.460 -0.277 0.000 1.443 48 W HN 0.357 nan 8.180 nan 0.000 0.573 49 Q N 1.137 120.285 119.800 -1.086 0.000 2.281 49 Q HA 0.423 4.765 4.340 0.003 0.000 0.263 49 Q C -2.470 173.114 176.000 -0.694 0.000 0.989 49 Q CA -0.164 55.256 55.803 -0.638 0.000 0.852 49 Q CB 2.506 30.891 28.738 -0.587 0.000 1.337 49 Q HN 0.534 nan 8.270 nan 0.000 0.418 50 W N 1.759 123.130 121.300 0.118 0.000 3.138 50 W HA 0.584 5.246 4.660 0.003 0.000 0.331 50 W C -0.490 176.056 176.519 0.046 0.000 1.166 50 W CA -0.624 56.739 57.345 0.030 0.000 1.212 50 W CB 2.367 31.793 29.460 -0.057 0.000 1.399 50 W HN 0.633 nan 8.180 nan 0.000 0.514 51 S N 2.045 117.923 115.700 0.297 0.000 2.599 51 S HA 0.947 5.419 4.470 0.003 0.000 0.287 51 S C -0.139 174.552 174.600 0.151 0.000 1.105 51 S CA -0.142 58.166 58.200 0.180 0.000 0.899 51 S CB 1.720 64.990 63.200 0.118 0.000 1.100 51 S HN 1.739 nan 8.310 nan 0.000 0.482 52 G N 0.149 109.008 108.800 0.099 0.000 2.781 52 G HA2 0.385 4.347 3.960 0.003 0.000 0.683 52 G HA3 0.385 4.347 3.960 0.003 0.000 0.683 52 G C 0.689 175.613 174.900 0.039 0.000 1.390 52 G CA 0.100 45.238 45.100 0.064 0.000 0.850 52 G HN 2.564 nan 8.290 nan 0.000 0.557 53 G N -0.534 108.277 108.800 0.017 0.000 2.372 53 G HA2 -0.007 3.955 3.960 0.003 0.000 0.297 53 G HA3 -0.007 3.955 3.960 0.003 0.000 0.297 53 G C 1.013 175.934 174.900 0.034 0.000 1.005 53 G CA 1.329 46.427 45.100 -0.003 0.000 1.173 53 G HN 1.770 nan 8.290 nan 0.000 0.511 54 Q N 0.141 119.972 119.800 0.051 0.000 2.156 54 Q HA -0.153 4.189 4.340 0.003 0.000 0.211 54 Q C 1.981 178.048 176.000 0.113 0.000 0.995 54 Q CA 2.382 58.225 55.803 0.068 0.000 0.877 54 Q CB -0.076 28.682 28.738 0.033 0.000 0.920 54 Q HN 0.679 nan 8.270 nan 0.000 0.416 55 N N 0.064 118.834 118.700 0.117 0.000 2.234 55 N HA 0.123 4.865 4.740 0.003 0.000 0.227 55 N C -1.001 174.700 175.510 0.318 0.000 1.151 55 N CA 0.019 53.173 53.050 0.173 0.000 0.865 55 N CB 0.314 38.839 38.487 0.064 0.000 1.066 55 N HN 0.248 nan 8.380 nan 0.000 0.515 56 N N -0.076 118.751 118.700 0.212 0.000 2.392 56 N HA 0.266 5.008 4.740 0.003 0.000 0.283 56 N C -0.529 174.767 175.510 -0.357 0.000 1.003 56 N CA -0.474 52.571 53.050 -0.008 0.000 0.892 56 N CB 2.389 40.822 38.487 -0.089 0.000 1.193 56 N HN -0.225 nan 8.380 nan 0.000 0.487 57 V N 3.223 122.778 119.914 -0.600 0.000 2.599 57 V HA -0.034 4.088 4.120 0.003 0.000 0.300 57 V C 1.250 176.660 176.094 -1.140 0.000 1.034 57 V CA 0.353 62.023 62.300 -1.050 0.000 1.115 57 V CB 0.793 32.234 31.823 -0.635 0.000 0.934 57 V HN 0.714 nan 8.190 nan 0.000 0.485 58 K N 2.620 122.269 120.400 -1.251 0.000 2.323 58 K HA 0.174 4.496 4.320 0.003 0.000 0.197 58 K C 0.586 176.324 176.600 -1.437 0.000 1.043 58 K CA 0.685 56.097 56.287 -1.458 0.000 0.997 58 K CB 0.363 31.640 32.500 -2.038 0.000 0.807 58 K HN 0.886 nan 8.250 nan 0.000 0.497 59 S N -1.080 113.897 115.700 -1.205 0.000 2.627 59 S HA 0.330 4.802 4.470 0.003 0.000 0.268 59 S C -1.851 172.619 174.600 -0.217 0.000 1.130 59 S CA -1.005 56.732 58.200 -0.772 0.000 0.819 59 S CB 0.782 63.722 63.200 -0.433 0.000 1.100 59 S HN 0.103 nan 8.310 nan 0.000 0.465 60 Y N 1.492 121.786 120.300 -0.010 0.000 2.592 60 Y HA 0.432 4.984 4.550 0.004 0.000 0.354 60 Y C -0.530 175.385 175.900 0.025 0.000 1.063 60 Y CA -0.408 57.711 58.100 0.031 0.000 1.205 60 Y CB 0.663 39.219 38.460 0.159 0.000 1.106 60 Y HN 0.797 nan 8.280 nan 0.000 0.649 61 Q N 4.970 124.672 119.800 -0.164 0.000 2.274 61 Q HA 0.218 4.560 4.340 0.003 0.000 0.280 61 Q C -0.274 175.517 176.000 -0.347 0.000 1.047 61 Q CA 0.550 56.276 55.803 -0.129 0.000 0.907 61 Q CB 0.513 29.307 28.738 0.093 0.000 1.171 61 Q HN 0.764 nan 8.270 nan 0.000 0.381 62 N N -0.097 118.291 118.700 -0.520 0.000 2.823 62 N HA 0.394 5.136 4.740 0.003 0.000 0.251 62 N C -1.838 173.076 175.510 -0.993 0.000 1.392 62 N CA -0.666 51.928 53.050 -0.760 0.000 0.864 62 N CB 1.383 39.309 38.487 -0.935 0.000 1.481 62 N HN 0.358 nan 8.380 nan 0.000 0.508 63 V N 0.204 119.529 119.914 -0.982 0.000 2.547 63 V HA 0.576 4.699 4.120 0.003 0.000 0.299 63 V C -0.648 175.146 176.094 -0.499 0.000 1.040 63 V CA -0.146 61.649 62.300 -0.841 0.000 0.913 63 V CB 1.467 32.714 31.823 -0.961 0.000 0.992 63 V HN 0.950 nan 8.190 nan 0.000 0.449 64 Q N 5.626 125.349 119.800 -0.127 0.000 2.511 64 Q HA 0.640 4.982 4.340 0.003 0.000 0.289 64 Q C -1.151 175.051 176.000 0.337 0.000 1.021 64 Q CA -0.969 54.925 55.803 0.152 0.000 0.785 64 Q CB 2.358 31.185 28.738 0.147 0.000 1.472 64 Q HN 0.844 nan 8.270 nan 0.000 0.411 65 I N -0.870 119.913 120.570 0.355 0.000 2.566 65 I HA 0.490 4.662 4.170 0.003 0.000 0.303 65 I C -0.584 175.612 176.117 0.131 0.000 0.983 65 I CA -1.097 60.306 61.300 0.172 0.000 1.235 65 I CB 1.235 39.267 38.000 0.054 0.000 1.386 65 I HN 0.475 nan 8.210 nan 0.000 0.494 66 N N 4.772 123.504 118.700 0.054 0.000 2.520 66 N HA 0.374 5.116 4.740 0.003 0.000 0.273 66 N C -0.504 175.052 175.510 0.076 0.000 1.155 66 N CA 0.086 53.173 53.050 0.063 0.000 0.967 66 N CB 1.604 40.107 38.487 0.028 0.000 1.092 66 N HN 0.587 nan 8.380 nan 0.000 0.457 67 I N 3.069 123.696 120.570 0.096 0.000 2.925 67 I HA 0.182 4.354 4.170 0.003 0.000 0.296 67 I C -1.636 174.526 176.117 0.076 0.000 1.413 67 I CA -1.493 59.867 61.300 0.101 0.000 0.932 67 I CB 1.355 39.442 38.000 0.145 0.000 1.873 67 I HN 0.201 nan 8.210 nan 0.000 0.619 68 P HA -0.145 nan 4.420 nan 0.000 0.216 68 P C 0.324 177.645 177.300 0.035 0.000 1.153 68 P CA 1.413 64.537 63.100 0.039 0.000 0.858 68 P CB 0.180 31.897 31.700 0.029 0.000 0.789 69 Q N 0.275 120.100 119.800 0.043 0.000 2.357 69 Q HA 0.196 4.538 4.340 0.003 0.000 0.266 69 Q C -0.360 175.680 176.000 0.067 0.000 1.021 69 Q CA -0.519 55.309 55.803 0.042 0.000 0.784 69 Q CB 1.458 30.220 28.738 0.038 0.000 1.243 69 Q HN 0.072 nan 8.270 nan 0.000 0.465 70 K N 2.635 123.072 120.400 0.062 0.000 2.270 70 K HA 0.414 4.736 4.320 0.003 0.000 0.276 70 K C 0.164 176.915 176.600 0.252 0.000 1.023 70 K CA -0.165 56.197 56.287 0.125 0.000 0.955 70 K CB 1.243 33.767 32.500 0.041 0.000 0.975 70 K HN 0.440 nan 8.250 nan 0.000 0.471 71 R N 0.002 120.678 120.500 0.293 0.000 2.795 71 R HA 0.285 4.627 4.340 0.003 0.000 0.275 71 R C -0.330 175.972 176.300 0.003 0.000 0.981 71 R CA -0.796 55.425 56.100 0.201 0.000 0.917 71 R CB 1.633 31.977 30.300 0.074 0.000 1.202 71 R HN 0.733 nan 8.270 nan 0.000 0.469 72 T N -1.466 112.893 114.554 -0.325 0.000 2.926 72 T HA 0.054 4.406 4.350 0.003 0.000 0.307 72 T C 1.547 176.070 174.700 -0.295 0.000 1.059 72 T CA -0.764 61.030 62.100 -0.510 0.000 1.122 72 T CB 0.907 69.444 68.868 -0.553 0.000 0.972 72 T HN 0.239 nan 8.240 nan 0.000 0.545 73 V N 2.351 122.063 119.914 -0.338 0.000 2.252 73 V HA -0.225 3.897 4.120 0.003 0.000 0.249 73 V C 2.754 178.727 176.094 -0.202 0.000 1.056 73 V CA 2.143 64.240 62.300 -0.338 0.000 1.022 73 V CB -0.967 30.567 31.823 -0.482 0.000 0.641 73 V HN 0.844 nan 8.190 nan 0.000 0.445 74 N N 0.460 119.050 118.700 -0.183 0.000 2.289 74 N HA -0.121 4.621 4.740 0.003 0.000 0.184 74 N C 2.086 177.539 175.510 -0.095 0.000 1.016 74 N CA 1.667 54.647 53.050 -0.118 0.000 0.872 74 N CB -0.312 38.104 38.487 -0.118 0.000 0.973 74 N HN 0.699 nan 8.380 nan 0.000 0.433 75 S N -0.195 115.437 115.700 -0.113 0.000 2.428 75 S HA 0.051 4.523 4.470 0.003 0.000 0.230 75 S C 0.910 175.482 174.600 -0.048 0.000 1.014 75 S CA -0.004 58.151 58.200 -0.075 0.000 0.957 75 S CB -0.225 62.928 63.200 -0.079 0.000 0.784 75 S HN 0.149 nan 8.310 nan 0.000 0.499 76 I N 2.303 122.841 120.570 -0.053 0.000 2.471 76 I HA 0.261 4.433 4.170 0.003 0.000 0.286 76 I C 1.734 177.846 176.117 -0.008 0.000 1.079 76 I CA -0.118 61.169 61.300 -0.021 0.000 1.398 76 I CB 1.042 39.029 38.000 -0.020 0.000 1.403 76 I HN 0.289 nan 8.210 nan 0.000 0.530 77 G N 4.352 113.156 108.800 0.005 0.000 2.408 77 G HA2 -0.009 3.953 3.960 0.003 0.000 0.215 77 G HA3 -0.009 3.953 3.960 0.003 0.000 0.215 77 G C 0.362 175.274 174.900 0.020 0.000 1.156 77 G CA 0.703 45.808 45.100 0.008 0.000 0.793 77 G HN 0.648 nan 8.290 nan 0.000 0.535 78 S N -1.698 114.022 115.700 0.035 0.000 2.547 78 S HA 0.643 5.115 4.470 0.003 0.000 0.270 78 S C -0.882 173.767 174.600 0.082 0.000 1.150 78 S CA -0.824 57.406 58.200 0.049 0.000 0.850 78 S CB 1.629 64.850 63.200 0.035 0.000 1.118 78 S HN -0.006 nan 8.310 nan 0.000 0.461 79 M N 2.035 121.701 119.600 0.111 0.000 2.952 79 M HA 0.327 4.809 4.480 0.003 0.000 0.259 79 M C -2.812 173.618 176.300 0.217 0.000 1.306 79 M CA -1.557 53.863 55.300 0.200 0.000 0.626 79 M CB 1.590 34.283 32.600 0.155 0.000 1.423 79 M HN 0.455 nan 8.290 nan 0.000 0.459 80 P HA 0.204 nan 4.420 nan 0.000 0.271 80 P C -0.309 177.007 177.300 0.027 0.000 1.218 80 P CA 0.230 63.365 63.100 0.058 0.000 0.780 80 P CB 1.408 33.113 31.700 0.009 0.000 0.901 81 T N 0.102 114.651 114.554 -0.009 0.000 2.932 81 T HA 0.593 4.945 4.350 0.003 0.000 0.318 81 T C -1.317 173.343 174.700 -0.066 0.000 1.265 81 T CA -0.375 61.670 62.100 -0.091 0.000 1.036 81 T CB 1.133 70.037 68.868 0.060 0.000 1.209 81 T HN 0.595 nan 8.240 nan 0.000 0.484 82 T N 0.527 115.000 114.554 -0.135 0.000 2.900 82 T HA 0.898 5.250 4.350 0.003 0.000 0.295 82 T C -0.777 173.946 174.700 0.038 0.000 1.044 82 T CA -0.680 61.407 62.100 -0.021 0.000 0.995 82 T CB 1.702 70.546 68.868 -0.040 0.000 1.072 82 T HN 1.172 nan 8.240 nan 0.000 0.473 83 A N 1.359 124.312 122.820 0.222 0.000 2.488 83 A HA 0.772 5.094 4.320 0.003 0.000 0.298 83 A C -0.604 177.171 177.584 0.318 0.000 1.044 83 A CA -0.860 51.346 52.037 0.281 0.000 0.693 83 A CB 1.746 20.883 19.000 0.228 0.000 1.272 83 A HN 0.848 nan 8.150 nan 0.000 0.402 84 S N 3.190 119.063 115.700 0.288 0.000 2.707 84 S HA 0.779 5.251 4.470 0.003 0.000 0.303 84 S C -0.947 173.810 174.600 0.262 0.000 1.132 84 S CA -0.548 57.764 58.200 0.188 0.000 1.046 84 S CB 0.584 63.845 63.200 0.103 0.000 1.004 84 S HN 0.909 nan 8.310 nan 0.000 0.483 85 W N 1.226 122.594 121.300 0.114 0.000 3.075 85 W HA 0.785 5.446 4.660 0.002 0.000 0.334 85 W C -1.362 175.192 176.519 0.058 0.000 1.243 85 W CA -1.083 56.303 57.345 0.069 0.000 1.170 85 W CB 0.836 30.381 29.460 0.141 0.000 1.452 85 W HN 0.637 nan 8.180 nan 0.000 0.572 86 S N 0.622 116.486 115.700 0.273 0.000 2.533 86 S HA 0.568 5.040 4.470 0.003 0.000 0.271 86 S C -2.070 172.687 174.600 0.261 0.000 1.143 86 S CA -0.578 57.719 58.200 0.161 0.000 0.891 86 S CB 2.453 65.642 63.200 -0.018 0.000 1.105 86 S HN 0.449 nan 8.310 nan 0.000 0.468 87 Y N 1.178 121.651 120.300 0.288 0.000 2.419 87 Y HA 0.764 5.317 4.550 0.005 0.000 0.328 87 Y C 0.544 176.401 175.900 -0.073 0.000 1.162 87 Y CA -0.154 58.005 58.100 0.097 0.000 1.174 87 Y CB 2.128 40.615 38.460 0.046 0.000 1.228 87 Y HN 0.937 nan 8.280 nan 0.000 0.473 88 S N 1.273 117.071 115.700 0.164 0.000 2.549 88 S HA 0.885 5.357 4.470 0.003 0.000 0.280 88 S C -0.531 174.035 174.600 -0.057 0.000 1.109 88 S CA 0.284 58.480 58.200 -0.006 0.000 0.905 88 S CB 1.319 64.487 63.200 -0.054 0.000 1.081 88 S HN 1.252 nan 8.310 nan 0.000 0.477 89 G N 1.687 110.405 108.800 -0.138 0.000 2.345 89 G HA2 0.393 4.355 3.960 0.003 0.000 0.285 89 G HA3 0.393 4.355 3.960 0.003 0.000 0.285 89 G C -1.668 173.122 174.900 -0.183 0.000 1.297 89 G CA -0.446 44.529 45.100 -0.208 0.000 0.875 89 G HN 0.960 nan 8.290 nan 0.000 0.506 90 S N 0.457 116.041 115.700 -0.192 0.000 2.557 90 S HA 0.581 5.053 4.470 0.003 0.000 0.291 90 S C -0.688 173.859 174.600 -0.088 0.000 1.116 90 S CA -0.284 57.844 58.200 -0.120 0.000 0.992 90 S CB 1.775 64.918 63.200 -0.094 0.000 1.028 90 S HN 0.798 nan 8.310 nan 0.000 0.484 91 D N 1.242 121.614 120.400 -0.046 0.000 2.701 91 D HA -0.157 4.485 4.640 0.003 0.000 0.235 91 D C -0.307 176.013 176.300 0.034 0.000 1.155 91 D CA 0.714 54.715 54.000 0.002 0.000 0.649 91 D CB -1.132 39.680 40.800 0.019 0.000 1.050 91 D HN 0.537 nan 8.370 nan 0.000 0.425 92 I N 0.485 121.050 120.570 -0.009 0.000 2.587 92 I HA -0.013 4.159 4.170 0.003 0.000 0.284 92 I C 1.179 177.377 176.117 0.135 0.000 1.134 92 I CA 0.585 61.911 61.300 0.043 0.000 1.410 92 I CB 0.400 38.281 38.000 -0.197 0.000 1.392 92 I HN -0.247 nan 8.210 nan 0.000 0.545 93 R N 6.028 126.660 120.500 0.221 0.000 2.363 93 R HA 0.740 5.082 4.340 0.003 0.000 0.297 93 R C -0.894 175.547 176.300 0.235 0.000 1.208 93 R CA -0.353 55.846 56.100 0.165 0.000 1.121 93 R CB 1.538 31.897 30.300 0.098 0.000 1.124 93 R HN 0.784 nan 8.270 nan 0.000 0.561 94 A N 2.224 125.158 122.820 0.189 0.000 2.601 94 A HA 0.480 4.802 4.320 0.003 0.000 0.291 94 A C -1.517 176.104 177.584 0.062 0.000 1.075 94 A CA -1.036 51.077 52.037 0.126 0.000 0.671 94 A CB 1.484 20.532 19.000 0.081 0.000 1.277 94 A HN 0.647 nan 8.150 nan 0.000 0.417 95 N N -0.843 117.793 118.700 -0.107 0.000 2.619 95 N HA 0.709 5.451 4.740 0.003 0.000 0.294 95 N C -1.369 173.983 175.510 -0.263 0.000 1.279 95 N CA -0.763 52.110 53.050 -0.294 0.000 0.867 95 N CB 1.536 39.416 38.487 -1.012 0.000 1.329 95 N HN 0.549 nan 8.380 nan 0.000 0.557 96 V N -0.876 118.802 119.914 -0.394 0.000 2.482 96 V HA 0.858 4.980 4.120 0.003 0.000 0.295 96 V C -0.766 174.984 176.094 -0.574 0.000 1.026 96 V CA -0.561 61.360 62.300 -0.630 0.000 0.856 96 V CB 0.332 31.512 31.823 -1.073 0.000 1.001 96 V HN 1.121 nan 8.190 nan 0.000 0.424 97 A N 4.038 126.470 122.820 -0.646 0.000 2.574 97 A HA 0.827 5.149 4.320 0.003 0.000 0.297 97 A C -1.564 175.893 177.584 -0.211 0.000 1.062 97 A CA -0.562 51.262 52.037 -0.354 0.000 0.686 97 A CB 1.134 19.805 19.000 -0.547 0.000 1.285 97 A HN 0.604 nan 8.150 nan 0.000 0.403 98 Y N 0.773 121.153 120.300 0.133 0.000 2.336 98 Y HA 0.451 5.002 4.550 0.003 0.000 0.331 98 Y C 0.371 176.310 175.900 0.066 0.000 1.211 98 Y CA 0.937 59.196 58.100 0.264 0.000 1.346 98 Y CB 0.978 39.596 38.460 0.262 0.000 1.271 98 Y HN 0.691 nan 8.280 nan 0.000 0.538 99 D N 2.008 122.553 120.400 0.241 0.000 2.936 99 D HA 0.553 5.195 4.640 0.003 0.000 0.238 99 D C -1.882 174.382 176.300 -0.061 0.000 1.248 99 D CA -0.420 53.535 54.000 -0.075 0.000 0.903 99 D CB 1.216 41.824 40.800 -0.320 0.000 1.544 99 D HN 0.316 nan 8.370 nan 0.000 0.543 100 L N 3.110 124.200 121.223 -0.222 0.000 2.464 100 L HA 0.561 4.903 4.340 0.003 0.000 0.266 100 L C -1.013 175.725 176.870 -0.221 0.000 0.965 100 L CA -0.610 54.160 54.840 -0.117 0.000 0.833 100 L CB 1.605 43.677 42.059 0.023 0.000 1.296 100 L HN 0.240 nan 8.230 nan 0.000 0.405 101 F N 0.418 120.475 119.950 0.179 0.000 2.450 101 F HA 0.800 5.329 4.527 0.003 0.000 0.332 101 F C 0.672 176.570 175.800 0.165 0.000 1.093 101 F CA -0.653 57.436 58.000 0.148 0.000 1.003 101 F CB 2.231 41.278 39.000 0.078 0.000 1.151 101 F HN 0.473 nan 8.300 nan 0.000 0.474 102 T N -0.082 114.704 114.554 0.387 0.000 2.906 102 T HA 0.951 5.303 4.350 0.003 0.000 0.295 102 T C -0.997 173.823 174.700 0.199 0.000 1.061 102 T CA -0.792 61.475 62.100 0.278 0.000 1.000 102 T CB 1.949 70.989 68.868 0.286 0.000 1.103 102 T HN 0.981 nan 8.240 nan 0.000 0.486 103 A N 0.539 123.436 122.820 0.130 0.000 2.606 103 A HA 0.884 5.206 4.320 0.003 0.000 0.293 103 A C 0.951 178.640 177.584 0.174 0.000 1.082 103 A CA -0.449 51.622 52.037 0.056 0.000 0.685 103 A CB 0.856 19.726 19.000 -0.217 0.000 1.284 103 A HN 1.540 nan 8.150 nan 0.000 0.408 104 A N 0.627 123.541 122.820 0.157 0.000 2.014 104 A HA 0.049 4.372 4.320 0.003 0.000 0.218 104 A C 0.931 178.653 177.584 0.230 0.000 1.163 104 A CA 1.342 53.494 52.037 0.193 0.000 0.652 104 A CB -0.338 18.734 19.000 0.121 0.000 0.808 104 A HN 0.715 nan 8.150 nan 0.000 0.449 105 N N 0.380 119.160 118.700 0.134 0.000 2.420 105 N HA 0.200 4.942 4.740 0.003 0.000 0.249 105 N C -2.039 173.417 175.510 -0.090 0.000 1.033 105 N CA -2.171 50.901 53.050 0.038 0.000 0.944 105 N CB 1.519 40.054 38.487 0.080 0.000 1.113 105 N HN 0.038 nan 8.380 nan 0.000 0.502 106 P HA -0.032 nan 4.420 nan 0.000 0.226 106 P C 0.060 177.211 177.300 -0.248 0.000 1.153 106 P CA 0.892 63.615 63.100 -0.629 0.000 0.777 106 P CB 0.525 31.629 31.700 -0.994 0.000 0.794 107 N N -1.271 117.342 118.700 -0.146 0.000 2.230 107 N HA -0.018 4.724 4.740 0.003 0.000 0.202 107 N C 0.702 176.180 175.510 -0.054 0.000 1.119 107 N CA -0.068 52.929 53.050 -0.089 0.000 0.851 107 N CB -0.398 38.035 38.487 -0.089 0.000 0.990 107 N HN 0.321 nan 8.380 nan 0.000 0.497 108 H N 1.915 120.914 119.070 -0.118 0.000 2.948 108 H HA -0.004 4.554 4.556 0.003 0.000 0.351 108 H C 0.445 175.664 175.328 -0.181 0.000 1.079 108 H CA 0.077 56.046 56.048 -0.132 0.000 1.407 108 H CB 1.251 30.953 29.762 -0.100 0.000 1.373 108 H HN -0.140 nan 8.280 nan 0.000 0.605 109 V N 2.818 122.516 119.914 -0.361 0.000 2.901 109 V HA -0.021 4.101 4.120 0.003 0.000 0.307 109 V C 1.416 177.355 176.094 -0.258 0.000 1.084 109 V CA 0.403 62.462 62.300 -0.402 0.000 1.184 109 V CB 0.312 31.623 31.823 -0.853 0.000 0.941 109 V HN 0.919 nan 8.190 nan 0.000 0.493 110 T N 0.197 114.625 114.554 -0.209 0.000 3.169 110 T HA 0.081 4.433 4.350 0.003 0.000 0.250 110 T C 0.756 175.456 174.700 0.001 0.000 1.111 110 T CA 0.918 63.008 62.100 -0.018 0.000 1.010 110 T CB -0.711 68.218 68.868 0.101 0.000 0.984 110 T HN 1.105 nan 8.240 nan 0.000 0.537 111 Y N 1.022 121.256 120.300 -0.110 0.000 2.607 111 Y HA 0.656 5.208 4.550 0.003 0.000 0.266 111 Y C 0.305 175.666 175.900 -0.898 0.000 1.178 111 Y CA -1.245 56.693 58.100 -0.270 0.000 1.226 111 Y CB -0.385 37.995 38.460 -0.133 0.000 1.144 111 Y HN 0.397 nan 8.280 nan 0.000 0.528 112 S N -1.593 113.420 115.700 -1.144 0.000 2.655 112 S HA 0.921 5.393 4.470 0.003 0.000 0.266 112 S C -0.377 173.813 174.600 -0.684 0.000 1.149 112 S CA -0.337 57.181 58.200 -1.135 0.000 0.818 112 S CB 1.477 64.441 63.200 -0.394 0.000 1.130 112 S HN 0.967 nan 8.310 nan 0.000 0.476 113 G N -0.305 108.243 108.800 -0.420 0.000 2.428 113 G HA2 0.479 4.441 3.960 0.003 0.000 0.304 113 G HA3 0.479 4.441 3.960 0.003 0.000 0.304 113 G C -1.071 173.688 174.900 -0.235 0.000 1.303 113 G CA -0.276 44.508 45.100 -0.525 0.000 0.825 113 G HN 0.518 nan 8.290 nan 0.000 0.484 114 D N -0.979 119.341 120.400 -0.134 0.000 2.183 114 D HA 0.119 4.761 4.640 0.003 0.000 0.203 114 D C -0.182 176.029 176.300 -0.148 0.000 0.969 114 D CA 1.561 55.521 54.000 -0.066 0.000 0.842 114 D CB 0.133 40.982 40.800 0.081 0.000 0.957 114 D HN 0.247 nan 8.370 nan 0.000 0.484 115 Y N -0.512 119.892 120.300 0.174 0.000 2.553 115 Y HA 0.335 4.887 4.550 0.003 0.000 0.347 115 Y C -0.217 175.860 175.900 0.294 0.000 1.019 115 Y CA -1.096 57.160 58.100 0.260 0.000 1.032 115 Y CB 2.051 40.767 38.460 0.427 0.000 1.284 115 Y HN -0.351 nan 8.280 nan 0.000 0.466 116 E N 2.556 122.991 120.200 0.392 0.000 2.224 116 E HA 0.516 4.868 4.350 0.003 0.000 0.265 116 E C -2.108 174.593 176.600 0.170 0.000 0.878 116 E CA -0.985 55.556 56.400 0.236 0.000 0.759 116 E CB 1.665 31.482 29.700 0.194 0.000 1.164 116 E HN 0.566 nan 8.360 nan 0.000 0.414 117 L N 5.442 126.697 121.223 0.053 0.000 2.287 117 L HA 0.520 4.862 4.340 0.003 0.000 0.287 117 L C -1.319 175.520 176.870 -0.052 0.000 1.022 117 L CA -0.188 54.648 54.840 -0.007 0.000 0.814 117 L CB 1.120 43.025 42.059 -0.256 0.000 1.217 117 L HN 0.674 nan 8.230 nan 0.000 0.420 118 M N 6.362 125.996 119.600 0.057 0.000 2.465 118 M HA 0.521 5.004 4.480 0.003 0.000 0.316 118 M C -1.109 175.289 176.300 0.164 0.000 1.121 118 M CA -0.448 54.930 55.300 0.129 0.000 0.934 118 M CB 2.327 35.110 32.600 0.305 0.000 1.692 118 M HN 0.451 nan 8.290 nan 0.000 0.444 119 I N 1.871 122.538 120.570 0.162 0.000 2.448 119 I HA 0.258 4.430 4.170 0.003 0.000 0.281 119 I C -1.497 174.860 176.117 0.399 0.000 1.027 119 I CA -0.378 60.945 61.300 0.039 0.000 1.111 119 I CB 1.161 38.847 38.000 -0.522 0.000 1.236 119 I HN 0.617 nan 8.210 nan 0.000 0.452 120 W N 7.052 128.440 121.300 0.147 0.000 2.433 120 W HA 0.349 5.012 4.660 0.005 0.000 0.331 120 W C 0.895 177.597 176.519 0.305 0.000 1.110 120 W CA -0.731 56.718 57.345 0.174 0.000 1.450 120 W CB 0.260 29.799 29.460 0.132 0.000 1.348 120 W HN 0.492 nan 8.180 nan 0.000 0.415 121 L N 2.674 124.161 121.223 0.441 0.000 2.240 121 L HA 0.178 4.520 4.340 0.003 0.000 0.211 121 L C 1.360 178.537 176.870 0.512 0.000 1.106 121 L CA 0.688 55.829 54.840 0.502 0.000 0.793 121 L CB -0.530 41.881 42.059 0.588 0.000 0.927 121 L HN 0.420 nan 8.230 nan 0.000 0.446 122 G N -0.113 108.869 108.800 0.303 0.000 2.619 122 G HA2 0.566 4.528 3.960 0.003 0.000 0.296 122 G HA3 0.566 4.528 3.960 0.003 0.000 0.296 122 G C -1.484 173.481 174.900 0.108 0.000 1.334 122 G CA -0.311 44.949 45.100 0.266 0.000 0.934 122 G HN -0.116 nan 8.290 nan 0.000 0.476 123 K N 0.634 121.002 120.400 -0.054 0.000 2.587 123 K HA 0.419 4.741 4.320 0.003 0.000 0.256 123 K C -2.109 174.293 176.600 -0.330 0.000 0.974 123 K CA -0.680 55.595 56.287 -0.021 0.000 0.855 123 K CB 1.613 34.239 32.500 0.211 0.000 1.292 123 K HN 0.489 nan 8.250 nan 0.000 0.444 124 Y N 1.588 121.940 120.300 0.088 0.000 2.409 124 Y HA 0.625 5.177 4.550 0.004 0.000 0.343 124 Y C 0.684 176.601 175.900 0.028 0.000 0.973 124 Y CA 0.417 58.543 58.100 0.044 0.000 1.064 124 Y CB 2.448 40.890 38.460 -0.029 0.000 1.207 124 Y HN 0.908 nan 8.280 nan 0.000 0.452 125 G N 2.132 111.031 108.800 0.165 0.000 2.685 125 G HA2 -0.219 3.743 3.960 0.003 0.000 0.387 125 G HA3 -0.219 3.743 3.960 0.003 0.000 0.387 125 G C -0.221 174.697 174.900 0.030 0.000 1.324 125 G CA -0.219 44.929 45.100 0.081 0.000 0.878 125 G HN 0.630 nan 8.290 nan 0.000 0.527 126 D N -0.409 119.982 120.400 -0.015 0.000 2.347 126 D HA 0.060 4.702 4.640 0.003 0.000 0.215 126 D C 1.847 178.102 176.300 -0.075 0.000 0.976 126 D CA 0.742 54.721 54.000 -0.035 0.000 0.884 126 D CB -0.479 40.297 40.800 -0.040 0.000 0.915 126 D HN 1.099 nan 8.370 nan 0.000 0.526 127 I N -1.406 119.084 120.570 -0.132 0.000 3.332 127 I HA 0.391 4.563 4.170 0.003 0.000 0.280 127 I C 0.658 176.737 176.117 -0.063 0.000 1.285 127 I CA -0.044 61.126 61.300 -0.216 0.000 1.347 127 I CB 0.492 38.270 38.000 -0.370 0.000 1.353 127 I HN -0.027 nan 8.210 nan 0.000 0.611 128 G N 2.527 111.283 108.800 -0.072 0.000 2.684 128 G HA2 0.663 4.625 3.960 0.003 0.000 0.290 128 G HA3 0.663 4.625 3.960 0.003 0.000 0.290 128 G C -3.106 171.676 174.900 -0.196 0.000 1.425 128 G CA -1.200 43.774 45.100 -0.210 0.000 0.822 128 G HN 0.562 nan 8.290 nan 0.000 0.482 129 P HA 0.391 nan 4.420 nan 0.000 0.274 129 P C 0.071 177.256 177.300 -0.193 0.000 1.256 129 P CA -0.571 62.253 63.100 -0.460 0.000 0.795 129 P CB 0.688 31.813 31.700 -0.959 0.000 1.038 130 I N 0.285 120.833 120.570 -0.038 0.000 2.752 130 I HA 0.305 4.477 4.170 0.003 0.000 0.287 130 I C 1.392 177.487 176.117 -0.037 0.000 1.188 130 I CA 1.071 62.364 61.300 -0.012 0.000 1.427 130 I CB -0.776 37.228 38.000 0.007 0.000 1.365 130 I HN 0.688 nan 8.210 nan 0.000 0.585 131 G N 4.582 113.376 108.800 -0.011 0.000 2.545 131 G HA2 -0.120 3.842 3.960 0.003 0.000 0.216 131 G HA3 -0.120 3.842 3.960 0.003 0.000 0.216 131 G C -0.504 174.464 174.900 0.113 0.000 1.314 131 G CA -0.224 44.879 45.100 0.004 0.000 0.906 131 G HN 1.039 nan 8.290 nan 0.000 0.563 132 S N -1.576 114.196 115.700 0.120 0.000 2.599 132 S HA 0.780 5.252 4.470 0.003 0.000 0.294 132 S C -0.033 174.532 174.600 -0.059 0.000 1.094 132 S CA 0.653 58.913 58.200 0.101 0.000 0.931 132 S CB 1.930 65.156 63.200 0.044 0.000 1.093 132 S HN 2.160 nan 8.310 nan 0.000 0.488 133 S N 0.828 116.344 115.700 -0.307 0.000 2.531 133 S HA 0.194 4.666 4.470 0.003 0.000 0.279 133 S C 0.367 174.785 174.600 -0.304 0.000 1.305 133 S CA -0.413 57.380 58.200 -0.680 0.000 1.058 133 S CB 0.130 62.910 63.200 -0.700 0.000 0.899 133 S HN 0.668 nan 8.310 nan 0.000 0.493 134 Q N 3.055 122.692 119.800 -0.272 0.000 2.220 134 Q HA 0.282 4.624 4.340 0.003 0.000 0.205 134 Q C 1.060 176.996 176.000 -0.107 0.000 0.865 134 Q CA 0.506 56.239 55.803 -0.117 0.000 0.960 134 Q CB 0.164 28.874 28.738 -0.046 0.000 1.097 134 Q HN 1.044 nan 8.270 nan 0.000 0.493 135 G N 1.242 109.946 108.800 -0.160 0.000 2.685 135 G HA2 -0.224 3.738 3.960 0.003 0.000 0.387 135 G HA3 -0.224 3.738 3.960 0.003 0.000 0.387 135 G C -0.165 174.682 174.900 -0.089 0.000 1.324 135 G CA -0.388 44.650 45.100 -0.104 0.000 0.878 135 G HN 0.278 nan 8.290 nan 0.000 0.527 136 T N -2.222 112.309 114.554 -0.039 0.000 2.928 136 T HA 0.862 5.214 4.350 0.003 0.000 0.284 136 T C 0.442 175.149 174.700 0.012 0.000 1.008 136 T CA 0.214 62.312 62.100 -0.003 0.000 1.057 136 T CB 1.650 70.525 68.868 0.010 0.000 1.018 136 T HN 2.258 nan 8.240 nan 0.000 0.493 137 V N -0.538 119.399 119.914 0.039 0.000 3.078 137 V HA 0.676 4.798 4.120 0.003 0.000 0.311 137 V C -1.103 175.047 176.094 0.094 0.000 1.138 137 V CA -1.440 60.859 62.300 -0.002 0.000 1.007 137 V CB 1.772 33.448 31.823 -0.246 0.000 1.045 137 V HN 1.007 nan 8.190 nan 0.000 0.432 138 N N 0.998 119.729 118.700 0.051 0.000 2.408 138 N HA 0.755 5.497 4.740 0.003 0.000 0.280 138 N C -1.314 174.224 175.510 0.048 0.000 1.002 138 N CA -0.563 52.541 53.050 0.090 0.000 0.907 138 N CB 2.103 40.618 38.487 0.047 0.000 1.161 138 N HN 0.641 nan 8.380 nan 0.000 0.488 139 V N 1.158 121.149 119.914 0.128 0.000 2.569 139 V HA 0.540 4.662 4.120 0.003 0.000 0.301 139 V C 0.777 176.846 176.094 -0.042 0.000 1.044 139 V CA -0.738 61.457 62.300 -0.175 0.000 0.874 139 V CB 1.445 32.756 31.823 -0.854 0.000 1.002 139 V HN 0.972 nan 8.190 nan 0.000 0.424 140 G N 3.214 111.953 108.800 -0.101 0.000 2.225 140 G HA2 0.064 4.026 3.960 0.003 0.000 0.267 140 G HA3 0.064 4.026 3.960 0.003 0.000 0.267 140 G C 1.171 176.117 174.900 0.076 0.000 1.024 140 G CA 0.828 45.924 45.100 -0.008 0.000 0.784 140 G HN 2.497 nan 8.290 nan 0.000 0.507 141 G N -1.763 107.073 108.800 0.059 0.000 2.148 141 G HA2 -0.117 3.845 3.960 0.003 0.000 0.254 141 G HA3 -0.117 3.845 3.960 0.003 0.000 0.254 141 G C 0.091 175.017 174.900 0.043 0.000 0.981 141 G CA 1.407 46.535 45.100 0.046 0.000 0.670 141 G HN 1.703 nan 8.290 nan 0.000 0.528 142 Q N -0.153 119.689 119.800 0.070 0.000 2.397 142 Q HA 0.663 5.005 4.340 0.003 0.000 0.275 142 Q C -0.589 175.245 176.000 -0.277 0.000 1.090 142 Q CA -0.512 55.224 55.803 -0.112 0.000 0.809 142 Q CB 1.571 30.235 28.738 -0.124 0.000 1.362 142 Q HN 0.146 nan 8.270 nan 0.000 0.431 143 T N 2.786 117.100 114.554 -0.401 0.000 2.845 143 T HA 0.502 4.854 4.350 0.003 0.000 0.288 143 T C -1.311 173.096 174.700 -0.489 0.000 0.980 143 T CA -0.106 61.829 62.100 -0.275 0.000 1.071 143 T CB 0.270 69.056 68.868 -0.136 0.000 0.941 143 T HN 0.413 nan 8.240 nan 0.000 0.487 144 W N 0.682 122.042 121.300 0.100 0.000 2.950 144 W HA 0.459 5.121 4.660 0.002 0.000 0.340 144 W C -0.188 176.376 176.519 0.076 0.000 1.139 144 W CA -0.912 56.528 57.345 0.159 0.000 1.188 144 W CB 1.075 30.739 29.460 0.340 0.000 1.426 144 W HN 0.340 nan 8.180 nan 0.000 0.531 145 T N 3.422 118.155 114.554 0.298 0.000 2.743 145 T HA 0.357 4.709 4.350 0.003 0.000 0.293 145 T C -0.856 173.882 174.700 0.063 0.000 0.945 145 T CA -0.399 61.768 62.100 0.112 0.000 1.030 145 T CB 0.329 69.265 68.868 0.114 0.000 0.912 145 T HN 0.213 nan 8.240 nan 0.000 0.483 146 L N 5.352 126.490 121.223 -0.142 0.000 2.276 146 L HA 0.508 4.851 4.340 0.003 0.000 0.286 146 L C -1.380 175.317 176.870 -0.290 0.000 1.061 146 L CA -0.390 54.278 54.840 -0.287 0.000 0.807 146 L CB 0.004 41.836 42.059 -0.378 0.000 1.177 146 L HN 0.526 nan 8.230 nan 0.000 0.429 147 Y N 4.738 124.920 120.300 -0.197 0.000 2.509 147 Y HA 0.547 5.098 4.550 0.001 0.000 0.341 147 Y C -0.920 174.963 175.900 -0.029 0.000 1.038 147 Y CA -0.387 57.644 58.100 -0.115 0.000 1.089 147 Y CB 1.711 40.056 38.460 -0.192 0.000 1.241 147 Y HN 0.550 nan 8.280 nan 0.000 0.468 148 Y N 0.659 120.934 120.300 -0.042 0.000 2.470 148 Y HA 0.792 5.343 4.550 0.002 0.000 0.341 148 Y C -0.525 175.275 175.900 -0.167 0.000 1.021 148 Y CA -0.915 57.050 58.100 -0.225 0.000 1.025 148 Y CB 1.906 40.221 38.460 -0.242 0.000 1.266 148 Y HN 0.722 nan 8.280 nan 0.000 0.448 149 G N 2.706 110.979 108.800 -0.879 0.000 2.489 149 G HA2 0.382 4.344 3.960 0.003 0.000 0.305 149 G HA3 0.382 4.344 3.960 0.003 0.000 0.305 149 G C -2.600 171.850 174.900 -0.750 0.000 1.311 149 G CA -0.833 43.855 45.100 -0.687 0.000 0.813 149 G HN 0.454 nan 8.290 nan 0.000 0.480 150 Y N 0.065 120.151 120.300 -0.357 0.000 2.393 150 Y HA 0.573 5.124 4.550 0.002 0.000 0.341 150 Y C 0.342 176.157 175.900 -0.141 0.000 0.988 150 Y CA -0.611 57.343 58.100 -0.243 0.000 1.078 150 Y CB 2.473 40.816 38.460 -0.195 0.000 1.203 150 Y HN 0.511 nan 8.280 nan 0.000 0.453 151 N N 2.506 121.230 118.700 0.039 0.000 2.746 151 N HA 0.434 5.176 4.740 0.003 0.000 0.250 151 N C 0.229 175.762 175.510 0.039 0.000 1.146 151 N CA 0.368 53.435 53.050 0.028 0.000 0.828 151 N CB 0.266 38.755 38.487 0.003 0.000 1.158 151 N HN 0.966 nan 8.380 nan 0.000 0.519 152 G N 2.031 110.859 108.800 0.047 0.000 2.550 152 G HA2 -0.373 3.589 3.960 0.003 0.000 0.277 152 G HA3 -0.373 3.589 3.960 0.003 0.000 0.277 152 G C 0.710 175.658 174.900 0.080 0.000 1.190 152 G CA 0.155 45.274 45.100 0.032 0.000 0.971 152 G HN 0.723 nan 8.290 nan 0.000 0.559 153 A N -0.236 122.617 122.820 0.054 0.000 2.235 153 A HA 0.532 4.854 4.320 0.003 0.000 0.208 153 A C 1.387 179.007 177.584 0.061 0.000 1.172 153 A CA 1.649 53.733 52.037 0.077 0.000 0.786 153 A CB -0.188 18.834 19.000 0.036 0.000 0.804 153 A HN 1.018 nan 8.150 nan 0.000 0.479 154 M N 1.017 120.631 119.600 0.024 0.000 2.144 154 M HA 0.227 4.709 4.480 0.003 0.000 0.356 154 M C -0.686 175.501 176.300 -0.190 0.000 1.217 154 M CA -0.143 55.115 55.300 -0.070 0.000 1.087 154 M CB 0.741 33.330 32.600 -0.019 0.000 1.609 154 M HN 0.334 nan 8.290 nan 0.000 0.467 155 Q N 3.378 122.951 119.800 -0.379 0.000 2.267 155 Q HA 0.466 4.808 4.340 0.003 0.000 0.255 155 Q C -1.224 174.646 176.000 -0.217 0.000 0.923 155 Q CA -0.585 54.902 55.803 -0.527 0.000 0.925 155 Q CB 1.788 30.212 28.738 -0.523 0.000 1.195 155 Q HN 0.543 nan 8.270 nan 0.000 0.417 156 V N 3.568 123.293 119.914 -0.315 0.000 2.409 156 V HA 0.312 4.434 4.120 0.003 0.000 0.291 156 V C -1.194 174.802 176.094 -0.164 0.000 1.020 156 V CA -0.802 61.426 62.300 -0.119 0.000 0.848 156 V CB 0.566 32.335 31.823 -0.090 0.000 0.990 156 V HN 0.639 nan 8.190 nan 0.000 0.430 157 Y N 2.064 122.435 120.300 0.118 0.000 2.328 157 Y HA 0.572 5.124 4.550 0.003 0.000 0.337 157 Y C 0.598 176.504 175.900 0.010 0.000 0.966 157 Y CA -0.348 57.793 58.100 0.068 0.000 1.136 157 Y CB 2.176 40.680 38.460 0.073 0.000 1.170 157 Y HN 0.578 nan 8.280 nan 0.000 0.470 158 S N 4.500 120.237 115.700 0.062 0.000 2.498 158 S HA 0.537 5.009 4.470 0.003 0.000 0.317 158 S C -1.185 173.360 174.600 -0.092 0.000 1.090 158 S CA -0.687 57.509 58.200 -0.007 0.000 1.089 158 S CB 0.288 63.357 63.200 -0.218 0.000 0.997 158 S HN 0.339 nan 8.310 nan 0.000 0.470 159 F N 2.058 121.983 119.950 -0.041 0.000 2.404 159 F HA 0.471 5.001 4.527 0.005 0.000 0.354 159 F C 0.075 175.989 175.800 0.191 0.000 1.122 159 F CA -0.880 57.144 58.000 0.040 0.000 1.080 159 F CB 1.058 39.932 39.000 -0.210 0.000 1.131 159 F HN 0.189 nan 8.300 nan 0.000 0.471 160 V N 3.745 123.925 119.914 0.443 0.000 2.417 160 V HA 0.680 4.802 4.120 0.003 0.000 0.291 160 V C 0.380 176.806 176.094 0.554 0.000 1.024 160 V CA -1.189 61.362 62.300 0.417 0.000 0.861 160 V CB 1.188 33.062 31.823 0.085 0.000 0.985 160 V HN 0.920 nan 8.190 nan 0.000 0.436 161 A N 3.972 127.115 122.820 0.538 0.000 2.448 161 A HA 0.289 4.611 4.320 0.003 0.000 0.239 161 A C 0.982 178.603 177.584 0.062 0.000 1.080 161 A CA -0.061 52.044 52.037 0.113 0.000 0.779 161 A CB 0.236 19.290 19.000 0.089 0.000 1.026 161 A HN 0.815 nan 8.150 nan 0.000 0.499 162 Q N -0.188 119.576 119.800 -0.061 0.000 2.424 162 Q HA 0.091 4.434 4.340 0.003 0.000 0.204 162 Q C 0.364 176.363 176.000 -0.000 0.000 0.933 162 Q CA 1.019 56.809 55.803 -0.022 0.000 0.929 162 Q CB -0.038 28.664 28.738 -0.060 0.000 1.037 162 Q HN 0.880 nan 8.270 nan 0.000 0.511 163 S N -0.458 115.246 115.700 0.006 0.000 2.607 163 S HA 0.382 4.854 4.470 0.003 0.000 0.273 163 S C -0.554 174.094 174.600 0.080 0.000 1.148 163 S CA -1.015 57.204 58.200 0.031 0.000 0.833 163 S CB 1.163 64.373 63.200 0.018 0.000 1.130 163 S HN 0.007 nan 8.310 nan 0.000 0.470 164 N N 1.880 120.635 118.700 0.092 0.000 2.416 164 N HA 0.109 4.851 4.740 0.003 0.000 0.271 164 N C -0.661 174.952 175.510 0.173 0.000 1.245 164 N CA 0.367 53.531 53.050 0.191 0.000 0.940 164 N CB 0.500 39.094 38.487 0.178 0.000 1.175 164 N HN 0.592 nan 8.380 nan 0.000 0.483 165 T N 1.138 115.880 114.554 0.313 0.000 3.364 165 T HA 0.064 4.416 4.350 0.003 0.000 0.323 165 T C 1.699 176.543 174.700 0.240 0.000 1.323 165 T CA -0.433 61.828 62.100 0.269 0.000 1.073 165 T CB -0.122 68.942 68.868 0.327 0.000 1.150 165 T HN 0.489 nan 8.240 nan 0.000 0.727 166 T N -1.293 113.130 114.554 -0.218 0.000 3.085 166 T HA 0.101 4.453 4.350 0.003 0.000 0.263 166 T C 0.982 175.465 174.700 -0.361 0.000 1.127 166 T CA -0.146 61.442 62.100 -0.853 0.000 1.103 166 T CB 0.254 68.600 68.868 -0.870 0.000 0.921 166 T HN 0.360 nan 8.240 nan 0.000 0.510 167 S N 0.463 116.146 115.700 -0.028 0.000 2.707 167 S HA 0.590 5.062 4.470 0.003 0.000 0.312 167 S C -1.817 172.942 174.600 0.265 0.000 1.116 167 S CA -0.874 57.383 58.200 0.095 0.000 1.078 167 S CB 0.703 63.924 63.200 0.035 0.000 0.997 167 S HN 0.447 nan 8.310 nan 0.000 0.477 168 Y N 3.128 123.540 120.300 0.187 0.000 2.477 168 Y HA 0.701 5.253 4.550 0.004 0.000 0.347 168 Y C -0.696 175.319 175.900 0.192 0.000 0.981 168 Y CA -0.579 57.668 58.100 0.245 0.000 1.033 168 Y CB 2.108 40.810 38.460 0.403 0.000 1.245 168 Y HN 0.523 nan 8.280 nan 0.000 0.455 169 S N 3.530 118.892 115.700 -0.564 0.000 2.619 169 S HA 0.885 5.358 4.470 0.003 0.000 0.280 169 S C -0.767 173.379 174.600 -0.758 0.000 1.150 169 S CA 0.270 58.174 58.200 -0.493 0.000 0.978 169 S CB 0.782 63.864 63.200 -0.196 0.000 1.041 169 S HN 1.340 nan 8.310 nan 0.000 0.485 170 G N 1.962 110.433 108.800 -0.549 0.000 2.619 170 G HA2 0.530 4.492 3.960 0.003 0.000 0.305 170 G HA3 0.530 4.492 3.960 0.003 0.000 0.305 170 G C -2.264 172.624 174.900 -0.019 0.000 1.330 170 G CA -0.459 44.500 45.100 -0.235 0.000 0.789 170 G HN 0.556 nan 8.290 nan 0.000 0.487 171 D N -0.371 120.074 120.400 0.075 0.000 2.575 171 D HA 0.345 4.987 4.640 0.003 0.000 0.250 171 D C 1.170 177.547 176.300 0.129 0.000 1.279 171 D CA -0.519 53.529 54.000 0.081 0.000 0.925 171 D CB 1.988 42.811 40.800 0.038 0.000 1.261 171 D HN 0.074 nan 8.370 nan 0.000 0.567 172 V N 4.305 124.278 119.914 0.098 0.000 2.720 172 V HA -0.177 3.945 4.120 0.003 0.000 0.256 172 V C 2.299 178.442 176.094 0.081 0.000 1.082 172 V CA 1.117 63.423 62.300 0.010 0.000 1.101 172 V CB -0.303 31.342 31.823 -0.298 0.000 0.693 172 V HN 0.485 nan 8.190 nan 0.000 0.479 173 K N 0.399 120.873 120.400 0.123 0.000 2.152 173 K HA -0.132 4.190 4.320 0.003 0.000 0.206 173 K C 1.873 178.519 176.600 0.076 0.000 1.048 173 K CA 0.985 57.368 56.287 0.161 0.000 0.933 173 K CB -0.590 31.970 32.500 0.099 0.000 0.721 173 K HN 0.479 nan 8.250 nan 0.000 0.447 174 N N 0.293 118.980 118.700 -0.021 0.000 2.223 174 N HA -0.108 4.635 4.740 0.003 0.000 0.185 174 N C 1.777 177.094 175.510 -0.320 0.000 1.016 174 N CA 0.999 53.944 53.050 -0.175 0.000 0.863 174 N CB -0.289 38.029 38.487 -0.283 0.000 0.983 174 N HN 0.174 nan 8.380 nan 0.000 0.429 175 F N -0.102 119.622 119.950 -0.376 0.000 2.149 175 F HA 0.040 4.569 4.527 0.002 0.000 0.294 175 F C 1.965 177.522 175.800 -0.405 0.000 1.095 175 F CA 0.514 58.129 58.000 -0.641 0.000 1.276 175 F CB -0.635 37.713 39.000 -1.087 0.000 1.023 175 F HN -0.111 nan 8.300 nan 0.000 0.480 176 F N 0.880 120.785 119.950 -0.075 0.000 2.134 176 F HA -0.202 4.328 4.527 0.004 0.000 0.299 176 F C 2.193 177.952 175.800 -0.067 0.000 1.097 176 F CA 1.171 59.087 58.000 -0.139 0.000 1.264 176 F CB -1.106 37.847 39.000 -0.079 0.000 1.001 176 F HN -0.056 nan 8.300 nan 0.000 0.479 177 N N -0.844 117.936 118.700 0.134 0.000 2.166 177 N HA -0.237 4.505 4.740 0.003 0.000 0.186 177 N C 1.825 177.346 175.510 0.018 0.000 1.019 177 N CA 1.200 54.288 53.050 0.062 0.000 0.856 177 N CB -0.964 37.540 38.487 0.028 0.000 0.993 177 N HN 0.362 nan 8.380 nan 0.000 0.426 178 Y N 1.631 121.882 120.300 -0.083 0.000 2.128 178 Y HA -0.108 4.443 4.550 0.003 0.000 0.284 178 Y C 2.084 177.947 175.900 -0.062 0.000 1.154 178 Y CA 1.440 59.498 58.100 -0.071 0.000 1.149 178 Y CB -0.386 38.028 38.460 -0.077 0.000 0.976 178 Y HN -0.024 nan 8.280 nan 0.000 0.505 179 L N 0.016 121.207 121.223 -0.052 0.000 2.083 179 L HA -0.210 4.132 4.340 0.003 0.000 0.209 179 L C 2.763 179.556 176.870 -0.128 0.000 1.083 179 L CA 1.701 56.407 54.840 -0.224 0.000 0.752 179 L CB -0.630 41.188 42.059 -0.401 0.000 0.899 179 L HN 0.179 nan 8.230 nan 0.000 0.433 180 R N 0.290 120.793 120.500 0.006 0.000 2.075 180 R HA -0.162 4.180 4.340 0.003 0.000 0.232 180 R C 1.419 177.676 176.300 -0.071 0.000 1.126 180 R CA 1.817 57.944 56.100 0.045 0.000 0.963 180 R CB -0.044 30.302 30.300 0.075 0.000 0.858 180 R HN 0.336 nan 8.270 nan 0.000 0.435 181 D N -0.591 119.725 120.400 -0.140 0.000 2.348 181 D HA 0.006 4.648 4.640 0.003 0.000 0.211 181 D C 0.662 176.825 176.300 -0.228 0.000 0.998 181 D CA 0.554 54.460 54.000 -0.158 0.000 0.873 181 D CB 0.228 40.948 40.800 -0.133 0.000 0.925 181 D HN 0.323 nan 8.370 nan 0.000 0.524 182 N N -0.316 118.166 118.700 -0.364 0.000 2.211 182 N HA 0.041 4.783 4.740 0.003 0.000 0.216 182 N C 0.743 176.092 175.510 -0.267 0.000 1.240 182 N CA 0.041 52.857 53.050 -0.390 0.000 0.895 182 N CB 1.165 39.195 38.487 -0.762 0.000 1.102 182 N HN -0.040 nan 8.380 nan 0.000 0.498 183 K N 0.265 120.527 120.400 -0.230 0.000 2.501 183 K HA 0.246 4.568 4.320 0.003 0.000 0.204 183 K C 0.588 177.175 176.600 -0.021 0.000 1.067 183 K CA -0.056 56.157 56.287 -0.125 0.000 1.060 183 K CB 1.329 33.717 32.500 -0.188 0.000 0.873 183 K HN 0.157 nan 8.250 nan 0.000 0.540 184 G N 2.119 110.903 108.800 -0.027 0.000 2.179 184 G HA2 -0.353 3.609 3.960 0.003 0.000 0.257 184 G HA3 -0.353 3.609 3.960 0.003 0.000 0.257 184 G C -0.166 174.762 174.900 0.046 0.000 1.010 184 G CA 0.418 45.525 45.100 0.011 0.000 0.736 184 G HN 0.453 nan 8.290 nan 0.000 0.513 185 Y N 1.047 121.286 120.300 -0.101 0.000 2.465 185 Y HA 0.434 4.986 4.550 0.004 0.000 0.331 185 Y C 0.614 176.421 175.900 -0.156 0.000 1.102 185 Y CA -0.929 57.067 58.100 -0.174 0.000 1.358 185 Y CB 0.643 38.960 38.460 -0.238 0.000 1.213 185 Y HN 0.135 nan 8.280 nan 0.000 0.525 186 N N 5.401 123.687 118.700 -0.689 0.000 2.895 186 N HA 0.129 4.871 4.740 0.003 0.000 0.277 186 N C 0.582 175.672 175.510 -0.701 0.000 1.185 186 N CA 0.552 53.294 53.050 -0.514 0.000 1.106 186 N CB 0.158 38.465 38.487 -0.300 0.000 1.422 186 N HN 0.820 nan 8.380 nan 0.000 0.521 187 A N 1.754 124.255 122.820 -0.533 0.000 2.070 187 A HA -0.019 4.303 4.320 0.003 0.000 0.220 187 A C 1.942 179.343 177.584 -0.305 0.000 1.159 187 A CA 1.470 53.293 52.037 -0.357 0.000 0.656 187 A CB -0.594 18.360 19.000 -0.077 0.000 0.800 187 A HN 0.562 nan 8.150 nan 0.000 0.453 188 G N -1.172 107.475 108.800 -0.255 0.000 2.484 188 G HA2 0.204 4.166 3.960 0.003 0.000 0.218 188 G HA3 0.204 4.166 3.960 0.003 0.000 0.218 188 G C 1.124 175.870 174.900 -0.255 0.000 1.130 188 G CA 1.050 46.020 45.100 -0.216 0.000 0.784 188 G HN 0.738 nan 8.290 nan 0.000 0.543 189 G N -1.305 107.331 108.800 -0.274 0.000 3.228 189 G HA2 0.259 4.221 3.960 0.003 0.000 0.245 189 G HA3 0.259 4.221 3.960 0.003 0.000 0.245 189 G C 0.424 175.177 174.900 -0.245 0.000 1.051 189 G CA -0.181 44.781 45.100 -0.230 0.000 0.809 189 G HN 0.226 nan 8.290 nan 0.000 0.531 190 Q N 0.523 120.120 119.800 -0.337 0.000 2.271 190 Q HA 0.411 4.753 4.340 0.003 0.000 0.258 190 Q C -1.410 174.429 176.000 -0.267 0.000 0.936 190 Q CA -0.523 55.147 55.803 -0.221 0.000 0.909 190 Q CB 1.953 30.515 28.738 -0.293 0.000 1.253 190 Q HN 0.364 nan 8.270 nan 0.000 0.440 191 Y N 0.060 120.321 120.300 -0.065 0.000 2.361 191 Y HA 0.261 4.812 4.550 0.003 0.000 0.332 191 Y C 0.424 176.307 175.900 -0.028 0.000 1.101 191 Y CA -0.813 57.257 58.100 -0.051 0.000 1.137 191 Y CB 1.309 39.761 38.460 -0.014 0.000 1.207 191 Y HN 0.223 nan 8.280 nan 0.000 0.463 192 V N 5.490 125.466 119.914 0.103 0.000 2.427 192 V HA 0.016 4.138 4.120 0.003 0.000 0.268 192 V C 0.778 176.975 176.094 0.172 0.000 1.046 192 V CA 0.232 62.590 62.300 0.096 0.000 0.970 192 V CB 0.247 32.090 31.823 0.033 0.000 1.001 192 V HN 0.823 nan 8.190 nan 0.000 0.476 193 L N 3.750 125.096 121.223 0.206 0.000 2.408 193 L HA 0.233 4.575 4.340 0.003 0.000 0.215 193 L C 0.888 177.905 176.870 0.245 0.000 1.081 193 L CA 0.499 55.463 54.840 0.206 0.000 0.840 193 L CB 0.282 42.461 42.059 0.200 0.000 1.002 193 L HN 0.806 nan 8.230 nan 0.000 0.468 194 S N -2.033 113.841 115.700 0.290 0.000 2.565 194 S HA 0.502 4.974 4.470 0.003 0.000 0.269 194 S C -1.645 173.177 174.600 0.370 0.000 1.153 194 S CA -0.590 57.806 58.200 0.326 0.000 0.835 194 S CB 2.366 65.789 63.200 0.373 0.000 1.122 194 S HN 0.034 nan 8.310 nan 0.000 0.462 195 Y N 1.834 122.297 120.300 0.272 0.000 2.359 195 Y HA 0.448 5.000 4.550 0.003 0.000 0.336 195 Y C -1.152 175.012 175.900 0.438 0.000 1.098 195 Y CA -0.783 57.525 58.100 0.347 0.000 1.272 195 Y CB 0.901 39.564 38.460 0.338 0.000 1.112 195 Y HN 0.931 nan 8.280 nan 0.000 0.481 196 Q N 4.008 124.201 119.800 0.656 0.000 2.458 196 Q HA 0.663 5.005 4.340 0.003 0.000 0.282 196 Q C -1.898 174.310 176.000 0.347 0.000 1.106 196 Q CA -1.203 54.822 55.803 0.369 0.000 0.814 196 Q CB 3.592 32.518 28.738 0.313 0.000 1.425 196 Q HN 0.505 nan 8.270 nan 0.000 0.437 197 F N -0.368 119.391 119.950 -0.319 0.000 2.588 197 F HA 0.713 5.242 4.527 0.003 0.000 0.314 197 F C -0.571 174.952 175.800 -0.462 0.000 1.134 197 F CA 0.019 57.712 58.000 -0.512 0.000 0.961 197 F CB 1.845 40.177 39.000 -1.114 0.000 1.239 197 F HN 0.682 nan 8.300 nan 0.000 0.448 198 G N 2.038 110.241 108.800 -0.995 0.000 2.450 198 G HA2 0.470 4.432 3.960 0.003 0.000 0.273 198 G HA3 0.470 4.432 3.960 0.003 0.000 0.273 198 G C -1.641 172.911 174.900 -0.581 0.000 1.221 198 G CA -0.125 44.529 45.100 -0.743 0.000 0.900 198 G HN 0.738 nan 8.290 nan 0.000 0.483 199 T N -0.022 114.337 114.554 -0.326 0.000 2.916 199 T HA 0.601 4.953 4.350 0.003 0.000 0.298 199 T C -1.550 173.112 174.700 -0.063 0.000 1.031 199 T CA -0.366 61.630 62.100 -0.172 0.000 0.993 199 T CB 1.768 70.592 68.868 -0.072 0.000 1.045 199 T HN 0.381 nan 8.240 nan 0.000 0.454 200 E N 5.437 125.543 120.200 -0.156 0.000 2.073 200 E HA 0.384 4.736 4.350 0.003 0.000 0.269 200 E C -2.482 173.847 176.600 -0.452 0.000 0.917 200 E CA -1.985 54.240 56.400 -0.291 0.000 0.757 200 E CB 1.660 31.165 29.700 -0.325 0.000 1.111 200 E HN 0.431 nan 8.360 nan 0.000 0.410 201 P HA 0.272 nan 4.420 nan 0.000 0.290 201 P C -0.661 176.145 177.300 -0.823 0.000 1.283 201 P CA -0.438 62.166 63.100 -0.827 0.000 0.869 201 P CB 1.081 31.767 31.700 -1.690 0.000 1.100 202 F N -0.572 119.129 119.950 -0.414 0.000 2.539 202 F HA 0.224 4.756 4.527 0.007 0.000 0.277 202 F C 1.347 177.056 175.800 -0.152 0.000 0.925 202 F CA 1.010 58.844 58.000 -0.277 0.000 1.193 202 F CB -0.285 38.629 39.000 -0.143 0.000 1.128 202 F HN 0.282 nan 8.300 nan 0.000 0.740 203 T N -1.908 112.779 114.554 0.223 0.000 2.864 203 T HA 0.740 5.092 4.350 0.003 0.000 0.299 203 T C -0.173 174.773 174.700 0.411 0.000 1.166 203 T CA -0.399 61.869 62.100 0.280 0.000 1.007 203 T CB 1.635 70.620 68.868 0.194 0.000 1.219 203 T HN 0.913 nan 8.240 nan 0.000 0.506 204 G N 0.485 109.519 108.800 0.390 0.000 2.384 204 G HA2 0.327 4.289 3.960 0.003 0.000 0.204 204 G HA3 0.327 4.289 3.960 0.003 0.000 0.204 204 G C -0.877 174.114 174.900 0.151 0.000 1.237 204 G CA -0.346 44.912 45.100 0.264 0.000 1.060 204 G HN 1.334 nan 8.290 nan 0.000 0.514 205 S N -0.411 115.154 115.700 -0.225 0.000 2.557 205 S HA 0.889 5.361 4.470 0.003 0.000 0.291 205 S C 0.234 174.280 174.600 -0.924 0.000 1.116 205 S CA 0.239 58.114 58.200 -0.541 0.000 0.992 205 S CB 1.564 64.593 63.200 -0.286 0.000 1.028 205 S HN 2.083 nan 8.310 nan 0.000 0.484 206 G N 0.897 108.807 108.800 -1.484 0.000 2.646 206 G HA2 0.624 4.586 3.960 0.003 0.000 0.291 206 G HA3 0.624 4.586 3.960 0.003 0.000 0.291 206 G C -1.626 172.834 174.900 -0.734 0.000 1.445 206 G CA -0.510 43.983 45.100 -1.011 0.000 0.814 206 G HN 0.523 nan 8.290 nan 0.000 0.495 207 T N 0.816 115.235 114.554 -0.224 0.000 2.881 207 T HA 0.443 4.795 4.350 0.003 0.000 0.291 207 T C -0.976 173.559 174.700 -0.276 0.000 0.990 207 T CA -0.342 61.651 62.100 -0.178 0.000 0.976 207 T CB 1.476 70.247 68.868 -0.161 0.000 0.970 207 T HN 0.564 nan 8.240 nan 0.000 0.438 208 L N 4.344 125.287 121.223 -0.467 0.000 2.257 208 L HA 0.583 4.925 4.340 0.003 0.000 0.290 208 L C -0.185 176.411 176.870 -0.457 0.000 1.044 208 L CA -0.406 53.963 54.840 -0.785 0.000 0.810 208 L CB 0.504 42.014 42.059 -0.916 0.000 1.193 208 L HN 0.528 nan 8.230 nan 0.000 0.425 209 N N 3.737 122.255 118.700 -0.302 0.000 2.422 209 N HA 0.397 5.139 4.740 0.003 0.000 0.266 209 N C -1.382 174.018 175.510 -0.183 0.000 1.007 209 N CA -0.429 52.489 53.050 -0.219 0.000 0.941 209 N CB 1.255 39.656 38.487 -0.143 0.000 1.115 209 N HN 0.401 nan 8.380 nan 0.000 0.492 210 V N 3.891 123.599 119.914 -0.343 0.000 2.294 210 V HA 0.387 4.509 4.120 0.003 0.000 0.272 210 V C 1.126 177.201 176.094 -0.033 0.000 1.027 210 V CA -0.417 61.777 62.300 -0.178 0.000 0.823 210 V CB 0.377 31.926 31.823 -0.458 0.000 1.030 210 V HN 0.911 nan 8.190 nan 0.000 0.457 211 A N 3.769 126.623 122.820 0.056 0.000 1.968 211 A HA 0.176 4.498 4.320 0.003 0.000 0.217 211 A C 1.154 178.793 177.584 0.092 0.000 1.169 211 A CA 1.144 53.215 52.037 0.057 0.000 0.638 211 A CB 0.141 19.167 19.000 0.043 0.000 0.812 211 A HN 0.741 nan 8.150 nan 0.000 0.446 212 S N -2.670 113.113 115.700 0.138 0.000 2.562 212 S HA 0.484 4.956 4.470 0.003 0.000 0.274 212 S C -2.237 172.508 174.600 0.241 0.000 1.160 212 S CA -0.405 57.885 58.200 0.149 0.000 0.933 212 S CB 0.906 64.164 63.200 0.097 0.000 1.100 212 S HN 0.537 nan 8.310 nan 0.000 0.468 213 W N 4.055 125.357 121.300 0.004 0.000 3.259 213 W HA 0.609 5.271 4.660 0.003 0.000 0.331 213 W C -0.869 175.641 176.519 -0.015 0.000 1.144 213 W CA -0.187 57.143 57.345 -0.025 0.000 1.227 213 W CB 1.687 31.148 29.460 0.003 0.000 1.371 213 W HN 0.770 nan 8.180 nan 0.000 0.491 214 T N 2.089 116.301 114.554 -0.570 0.000 2.906 214 T HA 0.941 5.293 4.350 0.003 0.000 0.295 214 T C -0.874 173.222 174.700 -1.007 0.000 1.061 214 T CA -0.572 61.219 62.100 -0.514 0.000 1.000 214 T CB 1.816 70.570 68.868 -0.190 0.000 1.103 214 T HN 1.238 nan 8.240 nan 0.000 0.486 215 A N 1.377 123.734 122.820 -0.772 0.000 2.605 215 A HA 0.900 5.222 4.320 0.003 0.000 0.294 215 A C -0.478 176.864 177.584 -0.403 0.000 1.062 215 A CA -0.508 51.074 52.037 -0.759 0.000 0.682 215 A CB 1.221 19.387 19.000 -1.391 0.000 1.278 215 A HN 2.032 nan 8.150 nan 0.000 0.410 216 S N 0.018 115.600 115.700 -0.197 0.000 2.588 216 S HA 0.791 5.263 4.470 0.003 0.000 0.269 216 S C -1.205 173.478 174.600 0.139 0.000 1.157 216 S CA -0.629 57.547 58.200 -0.040 0.000 0.824 216 S CB 1.027 64.201 63.200 -0.044 0.000 1.126 216 S HN 0.849 nan 8.310 nan 0.000 0.464 217 I N 2.486 123.136 120.570 0.133 0.000 2.382 217 I HA 0.430 4.602 4.170 0.003 0.000 0.285 217 I C -0.489 175.675 176.117 0.079 0.000 1.007 217 I CA -0.571 60.818 61.300 0.150 0.000 1.142 217 I CB 1.177 39.277 38.000 0.168 0.000 1.289 217 I HN 0.597 nan 8.210 nan 0.000 0.453 218 N N 0.000 118.739 118.700 0.064 0.000 1.763 218 N HA 0.000 4.742 4.740 0.003 0.000 0.220 218 N CA 0.000 53.072 53.050 0.038 0.000 0.885 218 N CB 0.000 38.504 38.487 0.028 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667