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 1wc2_1_A DATA FIRST_RESID 1 DATA SEQUENCE NQKcSGNPRR YNGKScASTT NYHDSHKGAc GcGPASGDAQ FGWNAGSFVA DATA SEQUENCE AASQMYFDSG NKGWcGQHcG QcIKLTTTGG YVPGQGGPVR EGLSKTFMIT DATA SEQUENCE NLcPNIYPNQ DWcNQGSQYG GHNKYGYELH LDLENGRSQV TGMGWNNPET DATA SEQUENCE TWEVVNcDSE HNHDHRTPSN SMYGQcQcAH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.288 175.510 -0.371 0.000 1.280 1 N CA 0.000 52.725 53.050 -0.541 0.000 0.885 1 N CB 0.000 38.306 38.487 -0.301 0.000 1.341 2 Q N 1.210 120.898 119.800 -0.187 0.000 2.307 2 Q HA 0.230 4.569 4.340 -0.002 0.000 0.259 2 Q C 0.516 176.479 176.000 -0.062 0.000 0.998 2 Q CA 0.026 55.787 55.803 -0.071 0.000 0.923 2 Q CB 1.624 30.369 28.738 0.013 0.000 1.196 2 Q HN 0.512 nan 8.270 nan 0.000 0.416 3 K N 0.702 121.052 120.400 -0.083 0.000 2.323 3 K HA 0.087 4.406 4.320 -0.002 0.000 0.197 3 K C 0.313 176.937 176.600 0.041 0.000 1.043 3 K CA 0.051 56.303 56.287 -0.058 0.000 0.997 3 K CB 0.447 32.832 32.500 -0.192 0.000 0.807 3 K HN 0.523 nan 8.250 nan 0.000 0.497 4 c N 2.012 120.628 118.600 0.027 0.000 2.605 4 c HA 0.330 4.899 4.570 -0.002 0.000 0.404 4 c C 0.862 174.979 174.090 0.045 0.000 1.284 4 c CA -0.746 55.650 56.329 0.111 0.000 2.199 4 c CB 0.344 42.942 42.510 0.147 0.000 2.647 4 c HN 0.415 nan 8.230 nan 0.000 0.604 5 S N 0.886 116.613 115.700 0.046 0.000 2.618 5 S HA 0.922 5.391 4.470 -0.002 0.000 0.277 5 S C -0.431 174.160 174.600 -0.014 0.000 1.138 5 S CA 0.138 58.337 58.200 -0.001 0.000 0.844 5 S CB 1.358 64.567 63.200 0.015 0.000 1.127 5 S HN 2.468 nan 8.310 nan 0.000 0.474 6 G N 0.983 109.761 108.800 -0.037 0.000 2.757 6 G HA2 0.064 4.023 3.960 -0.002 0.000 0.638 6 G HA3 0.064 4.023 3.960 -0.002 0.000 0.638 6 G C -1.034 173.826 174.900 -0.066 0.000 1.344 6 G CA -0.285 44.791 45.100 -0.040 0.000 0.855 6 G HN 1.324 nan 8.290 nan 0.000 0.537 7 N N 1.045 119.707 118.700 -0.062 0.000 2.491 7 N HA 0.681 5.420 4.740 -0.002 0.000 0.274 7 N C -1.690 173.801 175.510 -0.032 0.000 1.023 7 N CA -1.272 51.726 53.050 -0.087 0.000 0.902 7 N CB 1.382 39.782 38.487 -0.145 0.000 1.267 7 N HN 0.578 nan 8.380 nan 0.000 0.503 8 P HA 0.269 nan 4.420 nan 0.000 0.274 8 P C -0.418 176.886 177.300 0.006 0.000 1.260 8 P CA -0.353 62.765 63.100 0.030 0.000 0.793 8 P CB 0.586 32.363 31.700 0.129 0.000 1.048 9 R N 1.517 121.989 120.500 -0.046 0.000 2.489 9 R HA 0.249 4.588 4.340 -0.002 0.000 0.287 9 R C 0.476 176.823 176.300 0.079 0.000 1.053 9 R CA 0.354 56.409 56.100 -0.074 0.000 1.036 9 R CB 0.172 30.252 30.300 -0.367 0.000 0.966 9 R HN 0.539 nan 8.270 nan 0.000 0.432 10 R N 1.735 122.287 120.500 0.088 0.000 2.808 10 R HA 0.369 4.708 4.340 -0.002 0.000 0.272 10 R C -1.393 175.023 176.300 0.193 0.000 0.995 10 R CA -0.912 55.267 56.100 0.131 0.000 0.917 10 R CB 1.988 32.334 30.300 0.076 0.000 1.217 10 R HN 0.470 nan 8.270 nan 0.000 0.471 11 Y N 1.256 121.572 120.300 0.027 0.000 2.322 11 Y HA 0.200 4.749 4.550 -0.001 0.000 0.324 11 Y C -0.815 175.083 175.900 -0.002 0.000 1.027 11 Y CA -1.156 56.953 58.100 0.015 0.000 1.179 11 Y CB 0.905 39.382 38.460 0.027 0.000 1.136 11 Y HN 0.849 nan 8.280 nan 0.000 0.449 12 N N 4.133 122.660 118.700 -0.288 0.000 2.716 12 N HA -0.227 4.512 4.740 -0.002 0.000 0.250 12 N C 0.815 176.241 175.510 -0.139 0.000 1.033 12 N CA 1.085 53.965 53.050 -0.283 0.000 0.727 12 N CB -0.894 37.314 38.487 -0.466 0.000 0.950 12 N HN 1.266 nan 8.380 nan 0.000 0.541 13 G N -1.114 107.641 108.800 -0.074 0.000 2.143 13 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.249 13 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.249 13 G C -0.166 174.707 174.900 -0.045 0.000 0.981 13 G CA 0.634 45.703 45.100 -0.052 0.000 0.665 13 G HN 0.477 nan 8.290 nan 0.000 0.528 14 K N 0.376 120.764 120.400 -0.019 0.000 2.324 14 K HA 0.611 4.930 4.320 -0.002 0.000 0.253 14 K C 0.128 176.737 176.600 0.015 0.000 0.932 14 K CA -0.416 55.854 56.287 -0.030 0.000 0.799 14 K CB 1.983 34.480 32.500 -0.006 0.000 1.154 14 K HN 0.147 nan 8.250 nan 0.000 0.425 15 S N 1.426 117.093 115.700 -0.057 0.000 2.549 15 S HA 0.099 4.568 4.470 -0.002 0.000 0.283 15 S C -0.006 174.724 174.600 0.217 0.000 1.320 15 S CA -0.592 57.651 58.200 0.072 0.000 1.058 15 S CB 0.017 63.246 63.200 0.048 0.000 0.882 15 S HN 0.579 nan 8.310 nan 0.000 0.498 16 c N 3.901 122.720 118.600 0.365 0.000 2.364 16 c HA 0.888 5.457 4.570 -0.002 0.000 0.356 16 c C 0.618 175.004 174.090 0.492 0.000 1.201 16 c CA -0.705 55.881 56.329 0.427 0.000 2.227 16 c CB 0.346 43.121 42.510 0.441 0.000 2.387 16 c HN 0.977 nan 8.230 nan 0.000 0.546 17 A N 1.811 124.760 122.820 0.214 0.000 2.371 17 A HA 0.763 5.082 4.320 -0.002 0.000 0.311 17 A C -0.047 177.240 177.584 -0.495 0.000 1.068 17 A CA -0.282 51.672 52.037 -0.138 0.000 0.744 17 A CB 0.942 19.750 19.000 -0.321 0.000 1.239 17 A HN 1.041 nan 8.150 nan 0.000 0.435 18 S N 1.022 116.271 115.700 -0.751 0.000 2.617 18 S HA 0.762 5.230 4.470 -0.002 0.000 0.269 18 S C 0.240 174.268 174.600 -0.953 0.000 1.292 18 S CA 0.206 57.880 58.200 -0.877 0.000 1.010 18 S CB 1.115 63.956 63.200 -0.598 0.000 0.944 18 S HN 1.629 nan 8.310 nan 0.000 0.536 19 T N -1.586 112.450 114.554 -0.863 0.000 2.903 19 T HA 0.766 5.115 4.350 -0.002 0.000 0.299 19 T C -0.666 173.634 174.700 -0.667 0.000 1.093 19 T CA -0.784 60.836 62.100 -0.800 0.000 1.002 19 T CB 1.421 70.006 68.868 -0.471 0.000 1.127 19 T HN 0.930 nan 8.240 nan 0.000 0.488 20 T N 0.439 114.727 114.554 -0.444 0.000 2.876 20 T HA 0.579 4.928 4.350 -0.002 0.000 0.289 20 T C -0.729 173.874 174.700 -0.161 0.000 1.014 20 T CA -1.069 60.830 62.100 -0.335 0.000 0.986 20 T CB 1.173 69.797 68.868 -0.406 0.000 1.021 20 T HN 0.579 nan 8.240 nan 0.000 0.458 21 N N 2.190 120.848 118.700 -0.070 0.000 2.488 21 N HA 0.406 5.145 4.740 -0.002 0.000 0.274 21 N C -0.725 174.874 175.510 0.149 0.000 1.111 21 N CA -0.361 52.725 53.050 0.061 0.000 0.974 21 N CB 0.739 39.260 38.487 0.056 0.000 1.089 21 N HN 0.915 nan 8.380 nan 0.000 0.465 22 Y N -0.582 119.719 120.300 0.000 0.000 2.677 22 Y HA 0.576 5.125 4.550 -0.002 0.000 0.334 22 Y C -1.423 174.537 175.900 0.100 0.000 1.154 22 Y CA -1.269 56.843 58.100 0.019 0.000 1.070 22 Y CB 1.530 39.977 38.460 -0.022 0.000 1.294 22 Y HN 0.473 nan 8.280 nan 0.000 0.475 23 H N 1.553 120.414 119.070 -0.349 0.000 2.689 23 H HA 0.421 4.976 4.556 -0.002 0.000 0.346 23 H C -2.187 172.799 175.328 -0.569 0.000 1.037 23 H CA -0.824 54.938 56.048 -0.476 0.000 1.234 23 H CB 1.741 31.376 29.762 -0.212 0.000 1.572 23 H HN 0.811 nan 8.280 nan 0.000 0.524 24 D N 2.856 122.549 120.400 -1.180 0.000 2.863 24 D HA 0.124 4.763 4.640 -0.002 0.000 0.245 24 D C -0.048 175.820 176.300 -0.720 0.000 1.211 24 D CA -0.270 53.227 54.000 -0.839 0.000 0.888 24 D CB 1.737 42.254 40.800 -0.471 0.000 1.483 24 D HN 0.591 nan 8.370 nan 0.000 0.533 25 S N 1.919 117.206 115.700 -0.688 0.000 2.540 25 S HA 0.117 4.586 4.470 -0.002 0.000 0.218 25 S C 0.466 174.847 174.600 -0.364 0.000 0.977 25 S CA -0.143 57.798 58.200 -0.431 0.000 0.918 25 S CB -0.214 62.786 63.200 -0.333 0.000 0.806 25 S HN 0.466 nan 8.310 nan 0.000 0.496 26 H N 1.540 120.515 119.070 -0.159 0.000 2.607 26 H HA 0.345 4.900 4.556 -0.002 0.000 0.367 26 H C 1.437 176.710 175.328 -0.092 0.000 1.181 26 H CA -0.001 55.984 56.048 -0.105 0.000 1.402 26 H CB 0.793 30.508 29.762 -0.078 0.000 1.474 26 H HN 0.106 nan 8.280 nan 0.000 0.596 27 K N 1.485 121.914 120.400 0.048 0.000 2.059 27 K HA -0.127 4.192 4.320 -0.002 0.000 0.212 27 K C 0.491 177.118 176.600 0.045 0.000 1.050 27 K CA 1.340 57.614 56.287 -0.022 0.000 0.927 27 K CB -0.233 32.252 32.500 -0.025 0.000 0.714 27 K HN 0.944 nan 8.250 nan 0.000 0.447 28 G N -1.983 106.885 108.800 0.114 0.000 2.712 28 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.683 28 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.683 28 G C 0.202 175.248 174.900 0.242 0.000 1.320 28 G CA -0.199 44.989 45.100 0.147 0.000 0.847 28 G HN 0.422 nan 8.290 nan 0.000 0.553 29 A N -1.155 121.805 122.820 0.232 0.000 2.235 29 A HA 0.338 4.657 4.320 -0.002 0.000 0.208 29 A C 1.974 179.764 177.584 0.343 0.000 1.172 29 A CA 2.087 54.333 52.037 0.349 0.000 0.786 29 A CB -0.361 18.696 19.000 0.095 0.000 0.804 29 A HN 1.470 nan 8.150 nan 0.000 0.479 30 c N -1.354 117.388 118.600 0.237 0.000 2.974 30 c HA 0.484 5.053 4.570 -0.002 0.000 0.282 30 c C 1.797 175.858 174.090 -0.050 0.000 1.292 30 c CA -0.075 56.305 56.329 0.085 0.000 1.710 30 c CB -0.996 41.694 42.510 0.299 0.000 2.036 30 c HN 0.992 nan 8.230 nan 0.000 0.629 31 G N 0.406 109.237 108.800 0.051 0.000 2.198 31 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.260 31 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.260 31 G C 0.058 175.008 174.900 0.084 0.000 1.025 31 G CA 0.233 45.419 45.100 0.144 0.000 0.769 31 G HN 0.594 nan 8.290 nan 0.000 0.507 32 c N 1.381 120.023 118.600 0.069 0.000 3.057 32 c HA 0.669 5.238 4.570 -0.002 0.000 0.563 32 c C 1.404 175.175 174.090 -0.531 0.000 1.129 32 c CA 0.204 56.559 56.329 0.043 0.000 1.284 32 c CB -1.430 41.194 42.510 0.190 0.000 1.532 32 c HN 1.122 nan 8.230 nan 0.000 0.631 33 G N 1.414 109.639 108.800 -0.959 0.000 2.550 33 G HA2 0.536 4.494 3.960 -0.002 0.000 0.293 33 G HA3 0.536 4.494 3.960 -0.002 0.000 0.293 33 G C -3.384 170.888 174.900 -1.047 0.000 1.402 33 G CA -0.810 43.339 45.100 -1.585 0.000 0.784 33 G HN 0.003 nan 8.290 nan 0.000 0.482 34 P HA 0.257 nan 4.420 nan 0.000 0.265 34 P C 0.943 178.199 177.300 -0.072 0.000 1.187 34 P CA 0.696 63.717 63.100 -0.132 0.000 0.766 34 P CB 1.130 32.802 31.700 -0.047 0.000 0.820 35 A N 2.703 125.536 122.820 0.021 0.000 1.908 35 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 35 A C 1.457 179.048 177.584 0.011 0.000 1.181 35 A CA 1.585 53.648 52.037 0.042 0.000 0.627 35 A CB -0.752 18.286 19.000 0.065 0.000 0.818 35 A HN 0.513 nan 8.150 nan 0.000 0.445 36 S N -0.481 115.219 115.700 -0.000 0.000 2.415 36 S HA 0.530 4.999 4.470 -0.002 0.000 0.313 36 S C 0.111 174.696 174.600 -0.026 0.000 1.067 36 S CA 0.447 58.640 58.200 -0.013 0.000 1.099 36 S CB -0.548 62.649 63.200 -0.006 0.000 0.991 36 S HN 1.656 nan 8.310 nan 0.000 0.491 37 G N 3.436 112.215 108.800 -0.035 0.000 2.343 37 G HA2 -0.000 3.959 3.960 -0.002 0.000 0.465 37 G HA3 -0.000 3.959 3.960 -0.002 0.000 0.465 37 G C -0.815 174.058 174.900 -0.045 0.000 1.282 37 G CA -0.347 44.729 45.100 -0.040 0.000 0.996 37 G HN 0.508 nan 8.290 nan 0.000 0.521 38 D N -0.199 120.179 120.400 -0.036 0.000 2.623 38 D HA 0.580 5.219 4.640 -0.002 0.000 0.252 38 D C 0.859 177.143 176.300 -0.026 0.000 1.294 38 D CA 0.939 54.931 54.000 -0.014 0.000 0.824 38 D CB 0.256 41.071 40.800 0.025 0.000 1.070 38 D HN 0.859 nan 8.370 nan 0.000 0.487 39 A N 0.099 122.871 122.820 -0.081 0.000 2.295 39 A HA 0.603 4.922 4.320 -0.002 0.000 0.318 39 A C 0.269 177.725 177.584 -0.214 0.000 1.134 39 A CA -0.555 51.409 52.037 -0.122 0.000 0.827 39 A CB 0.844 19.779 19.000 -0.107 0.000 1.136 39 A HN 0.245 nan 8.150 nan 0.000 0.493 40 Q N 0.088 119.753 119.800 -0.225 0.000 2.382 40 Q HA 0.413 4.752 4.340 -0.002 0.000 0.229 40 Q C -0.824 174.949 176.000 -0.378 0.000 1.006 40 Q CA -0.071 55.530 55.803 -0.337 0.000 0.916 40 Q CB 0.632 29.217 28.738 -0.256 0.000 1.235 40 Q HN 0.671 nan 8.270 nan 0.000 0.512 41 F N -0.675 119.062 119.950 -0.355 0.000 2.472 41 F HA 0.047 4.573 4.527 -0.002 0.000 0.312 41 F C 1.736 177.333 175.800 -0.338 0.000 1.256 41 F CA 0.048 57.824 58.000 -0.374 0.000 1.275 41 F CB 0.327 38.949 39.000 -0.630 0.000 1.228 41 F HN 0.742 nan 8.300 nan 0.000 0.567 42 G N 0.440 109.277 108.800 0.061 0.000 2.443 42 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.219 42 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.219 42 G C 1.127 176.078 174.900 0.085 0.000 1.131 42 G CA 0.381 45.517 45.100 0.059 0.000 0.775 42 G HN 0.866 nan 8.290 nan 0.000 0.547 43 W N 1.027 122.400 121.300 0.121 0.000 2.770 43 W HA 0.127 4.786 4.660 -0.002 0.000 0.256 43 W C 1.237 177.811 176.519 0.091 0.000 1.291 43 W CA 0.297 57.691 57.345 0.082 0.000 1.396 43 W CB -0.532 28.965 29.460 0.062 0.000 1.114 43 W HN 0.073 nan 8.180 nan 0.000 0.637 44 N N 2.451 121.059 118.700 -0.153 0.000 2.142 44 N HA -0.124 4.615 4.740 -0.002 0.000 0.186 44 N C 2.193 177.739 175.510 0.060 0.000 1.023 44 N CA 2.651 55.643 53.050 -0.096 0.000 0.852 44 N CB -1.023 37.283 38.487 -0.302 0.000 0.998 44 N HN 0.192 nan 8.380 nan 0.000 0.424 45 A N 0.046 122.877 122.820 0.018 0.000 1.972 45 A HA 0.050 4.369 4.320 -0.002 0.000 0.219 45 A C 2.107 179.710 177.584 0.031 0.000 1.169 45 A CA 1.698 53.753 52.037 0.029 0.000 0.635 45 A CB -0.859 18.146 19.000 0.007 0.000 0.810 45 A HN 0.382 nan 8.150 nan 0.000 0.446 46 G N -1.409 107.413 108.800 0.036 0.000 3.126 46 G HA2 0.378 4.337 3.960 -0.002 0.000 0.224 46 G HA3 0.378 4.337 3.960 -0.002 0.000 0.224 46 G C 0.409 175.268 174.900 -0.069 0.000 1.142 46 G CA 0.457 45.545 45.100 -0.021 0.000 0.759 46 G HN 0.359 nan 8.290 nan 0.000 0.550 47 S N -0.387 115.338 115.700 0.041 0.000 2.672 47 S HA 0.501 4.970 4.470 -0.002 0.000 0.276 47 S C -0.513 174.098 174.600 0.019 0.000 1.207 47 S CA -0.484 57.734 58.200 0.031 0.000 1.002 47 S CB 0.806 64.182 63.200 0.292 0.000 0.998 47 S HN 0.186 nan 8.310 nan 0.000 0.542 48 F N 2.471 122.452 119.950 0.053 0.000 2.509 48 F HA 0.333 4.859 4.527 -0.002 0.000 0.350 48 F C 0.494 176.415 175.800 0.201 0.000 1.220 48 F CA -0.587 57.392 58.000 -0.034 0.000 1.151 48 F CB 0.025 38.686 39.000 -0.565 0.000 1.379 48 F HN 0.221 nan 8.300 nan 0.000 0.610 49 V N 0.405 120.652 119.914 0.556 0.000 3.074 49 V HA 1.011 5.130 4.120 -0.002 0.000 0.314 49 V C -0.696 175.684 176.094 0.477 0.000 1.117 49 V CA -0.990 61.601 62.300 0.485 0.000 1.014 49 V CB 1.628 33.691 31.823 0.401 0.000 1.057 49 V HN 0.549 nan 8.190 nan 0.000 0.438 50 A N 1.336 124.370 122.820 0.356 0.000 2.539 50 A HA 1.007 5.326 4.320 -0.002 0.000 0.296 50 A C -0.348 177.342 177.584 0.178 0.000 1.073 50 A CA -0.404 51.763 52.037 0.217 0.000 0.700 50 A CB 1.691 20.747 19.000 0.092 0.000 1.296 50 A HN 2.405 nan 8.150 nan 0.000 0.405 51 A N 0.682 123.522 122.820 0.034 0.000 2.260 51 A HA 0.730 5.049 4.320 -0.002 0.000 0.314 51 A C 0.322 177.886 177.584 -0.033 0.000 1.257 51 A CA 0.199 52.229 52.037 -0.013 0.000 0.871 51 A CB 0.270 19.166 19.000 -0.173 0.000 1.166 51 A HN 2.225 nan 8.150 nan 0.000 0.522 52 A N 2.737 125.611 122.820 0.090 0.000 2.310 52 A HA 0.624 4.943 4.320 -0.002 0.000 0.299 52 A C 0.828 178.466 177.584 0.091 0.000 1.147 52 A CA 0.051 52.158 52.037 0.117 0.000 0.818 52 A CB 0.024 19.205 19.000 0.302 0.000 1.096 52 A HN 1.819 nan 8.150 nan 0.000 0.495 53 S N 1.666 117.401 115.700 0.059 0.000 2.558 53 S HA -0.010 4.459 4.470 -0.002 0.000 0.291 53 S C 1.002 175.669 174.600 0.111 0.000 1.306 53 S CA 0.516 58.745 58.200 0.047 0.000 1.056 53 S CB 0.568 63.802 63.200 0.058 0.000 0.836 53 S HN 0.881 nan 8.310 nan 0.000 0.504 54 Q N 1.990 121.826 119.800 0.060 0.000 2.062 54 Q HA -0.190 4.149 4.340 -0.002 0.000 0.209 54 Q C 1.799 177.890 176.000 0.153 0.000 0.996 54 Q CA 2.291 58.149 55.803 0.092 0.000 0.859 54 Q CB -0.356 28.404 28.738 0.037 0.000 0.920 54 Q HN 0.825 nan 8.270 nan 0.000 0.415 55 M N -1.175 118.487 119.600 0.103 0.000 2.296 55 M HA -0.116 4.363 4.480 -0.002 0.000 0.265 55 M C 1.809 178.149 176.300 0.067 0.000 1.064 55 M CA 1.182 56.528 55.300 0.075 0.000 1.109 55 M CB -0.724 31.905 32.600 0.049 0.000 1.396 55 M HN 0.356 nan 8.290 nan 0.000 0.430 56 Y N -0.052 120.254 120.300 0.010 0.000 2.243 56 Y HA -0.217 4.332 4.550 -0.002 0.000 0.293 56 Y C 2.274 178.282 175.900 0.180 0.000 1.124 56 Y CA 1.329 59.439 58.100 0.017 0.000 1.159 56 Y CB -0.435 37.955 38.460 -0.117 0.000 1.008 56 Y HN 0.113 nan 8.280 nan 0.000 0.527 57 F N 1.058 121.058 119.950 0.083 0.000 2.091 57 F HA -0.178 4.348 4.527 -0.002 0.000 0.299 57 F C 0.109 175.861 175.800 -0.080 0.000 1.103 57 F CA 2.219 60.241 58.000 0.036 0.000 1.228 57 F CB -0.058 38.971 39.000 0.048 0.000 0.984 57 F HN 0.139 nan 8.300 nan 0.000 0.477 58 D N -1.700 118.712 120.400 0.020 0.000 2.688 58 D HA 0.157 4.796 4.640 -0.002 0.000 0.210 58 D C 0.356 176.643 176.300 -0.023 0.000 1.333 58 D CA 0.448 54.381 54.000 -0.111 0.000 0.920 58 D CB 1.254 42.029 40.800 -0.042 0.000 1.554 58 D HN 0.038 nan 8.370 nan 0.000 0.579 59 S N 1.591 117.242 115.700 -0.082 0.000 2.447 59 S HA 0.012 4.481 4.470 -0.002 0.000 0.233 59 S C 1.852 176.453 174.600 0.001 0.000 1.006 59 S CA 0.724 58.908 58.200 -0.027 0.000 0.957 59 S CB 0.110 63.293 63.200 -0.029 0.000 0.773 59 S HN 0.474 nan 8.310 nan 0.000 0.507 60 G N 1.117 109.913 108.800 -0.006 0.000 3.124 60 G HA2 0.134 4.093 3.960 -0.002 0.000 0.212 60 G HA3 0.134 4.093 3.960 -0.002 0.000 0.212 60 G C 0.426 175.349 174.900 0.039 0.000 1.181 60 G CA -0.036 45.072 45.100 0.014 0.000 0.803 60 G HN 0.684 nan 8.290 nan 0.000 0.529 61 N N -0.911 117.824 118.700 0.059 0.000 2.829 61 N HA -0.157 4.582 4.740 -0.002 0.000 0.250 61 N C 0.053 175.633 175.510 0.117 0.000 1.090 61 N CA 0.311 53.410 53.050 0.082 0.000 0.781 61 N CB -0.714 37.806 38.487 0.055 0.000 1.124 61 N HN 0.397 nan 8.380 nan 0.000 0.559 62 K N -0.409 120.079 120.400 0.146 0.000 2.414 62 K HA 0.128 4.447 4.320 -0.002 0.000 0.272 62 K C 1.313 178.103 176.600 0.317 0.000 0.993 62 K CA 0.679 57.088 56.287 0.203 0.000 0.964 62 K CB 0.485 33.091 32.500 0.177 0.000 0.925 62 K HN 0.314 nan 8.250 nan 0.000 0.487 63 G N 2.191 111.156 108.800 0.274 0.000 3.233 63 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.234 63 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.234 63 G C -0.741 174.403 174.900 0.407 0.000 1.137 63 G CA -0.240 44.997 45.100 0.227 0.000 0.763 63 G HN 0.710 nan 8.290 nan 0.000 0.549 64 W N -0.548 120.920 121.300 0.281 0.000 3.439 64 W HA 0.335 4.995 4.660 -0.002 0.000 0.323 64 W C -0.631 176.022 176.519 0.223 0.000 1.174 64 W CA -1.008 56.482 57.345 0.242 0.000 1.224 64 W CB 0.960 30.494 29.460 0.122 0.000 1.348 64 W HN 0.000 nan 8.180 nan 0.000 0.498 65 c N 3.592 121.993 118.600 -0.332 0.000 4.056 65 c HA -0.155 4.414 4.570 -0.002 0.000 0.302 65 c C 1.277 175.188 174.090 -0.298 0.000 1.356 65 c CA 1.014 57.085 56.329 -0.430 0.000 2.074 65 c CB -2.506 39.655 42.510 -0.581 0.000 1.328 65 c HN 0.809 nan 8.230 nan 0.000 0.684 66 G N -0.484 108.002 108.800 -0.524 0.000 2.594 66 G HA2 0.303 4.262 3.960 -0.002 0.000 0.243 66 G HA3 0.303 4.262 3.960 -0.002 0.000 0.243 66 G C 0.742 175.264 174.900 -0.631 0.000 1.229 66 G CA 0.509 45.127 45.100 -0.804 0.000 0.843 66 G HN 0.772 nan 8.290 nan 0.000 0.578 67 Q N -0.325 119.147 119.800 -0.548 0.000 2.118 67 Q HA -0.253 4.086 4.340 -0.002 0.000 0.211 67 Q C 1.477 177.138 176.000 -0.565 0.000 0.998 67 Q CA 2.141 57.609 55.803 -0.558 0.000 0.872 67 Q CB -0.111 28.185 28.738 -0.737 0.000 0.925 67 Q HN 0.841 nan 8.270 nan 0.000 0.414 68 H N -1.743 117.070 119.070 -0.429 0.000 2.520 68 H HA 0.225 4.780 4.556 -0.002 0.000 0.284 68 H C -0.007 175.162 175.328 -0.264 0.000 1.037 68 H CA -0.997 54.864 56.048 -0.311 0.000 1.168 68 H CB 0.355 29.908 29.762 -0.349 0.000 1.497 68 H HN 0.159 nan 8.280 nan 0.000 0.547 69 c N 1.543 119.973 118.600 -0.283 0.000 2.538 69 c HA 0.156 4.725 4.570 -0.002 0.000 0.408 69 c C 1.926 175.771 174.090 -0.408 0.000 1.421 69 c CA 1.545 57.760 56.329 -0.190 0.000 1.642 69 c CB -0.748 41.703 42.510 -0.097 0.000 2.553 69 c HN 1.003 nan 8.230 nan 0.000 0.604 70 G N 2.801 111.241 108.800 -0.600 0.000 2.179 70 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.260 70 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.260 70 G C 0.140 174.778 174.900 -0.437 0.000 0.977 70 G CA 0.547 44.961 45.100 -1.143 0.000 0.641 70 G HN 0.844 nan 8.290 nan 0.000 0.533 71 Q N 0.026 119.722 119.800 -0.174 0.000 2.327 71 Q HA 0.502 4.841 4.340 -0.002 0.000 0.254 71 Q C -0.029 175.999 176.000 0.047 0.000 0.952 71 Q CA -0.325 55.467 55.803 -0.018 0.000 0.884 71 Q CB 0.551 29.335 28.738 0.076 0.000 1.224 71 Q HN 0.372 nan 8.270 nan 0.000 0.422 72 c N 4.783 123.425 118.600 0.071 0.000 2.350 72 c HA 0.559 5.128 4.570 -0.002 0.000 0.348 72 c C -0.354 173.829 174.090 0.155 0.000 1.260 72 c CA -0.784 55.615 56.329 0.116 0.000 1.966 72 c CB 0.036 42.603 42.510 0.095 0.000 2.380 72 c HN 0.635 nan 8.230 nan 0.000 0.535 73 I N 3.392 124.079 120.570 0.196 0.000 2.418 73 I HA 0.347 4.516 4.170 -0.002 0.000 0.287 73 I C 0.048 176.323 176.117 0.263 0.000 1.008 73 I CA -0.396 61.042 61.300 0.230 0.000 1.104 73 I CB 1.259 39.364 38.000 0.174 0.000 1.264 73 I HN 0.674 nan 8.210 nan 0.000 0.438 74 K N 7.325 127.865 120.400 0.233 0.000 2.276 74 K HA 0.538 4.857 4.320 -0.002 0.000 0.285 74 K C -1.156 175.594 176.600 0.250 0.000 1.062 74 K CA -0.411 56.006 56.287 0.216 0.000 0.918 74 K CB 0.817 33.406 32.500 0.149 0.000 1.055 74 K HN 0.550 nan 8.250 nan 0.000 0.477 75 L N 3.686 125.093 121.223 0.306 0.000 2.309 75 L HA 0.368 4.707 4.340 -0.002 0.000 0.282 75 L C -0.250 176.750 176.870 0.216 0.000 1.036 75 L CA -0.733 54.266 54.840 0.264 0.000 0.806 75 L CB 2.007 44.246 42.059 0.299 0.000 1.220 75 L HN 0.661 nan 8.230 nan 0.000 0.429 76 T N 0.293 114.902 114.554 0.091 0.000 2.812 76 T HA 0.316 4.665 4.350 -0.002 0.000 0.282 76 T C 0.075 174.706 174.700 -0.116 0.000 0.990 76 T CA -0.620 61.494 62.100 0.024 0.000 0.960 76 T CB 1.511 70.410 68.868 0.050 0.000 0.948 76 T HN 0.674 nan 8.240 nan 0.000 0.438 77 T N -0.018 114.388 114.554 -0.247 0.000 2.901 77 T HA 0.184 4.533 4.350 -0.002 0.000 0.301 77 T C 1.613 176.176 174.700 -0.229 0.000 1.012 77 T CA -0.256 61.625 62.100 -0.366 0.000 1.135 77 T CB 0.824 69.377 68.868 -0.525 0.000 0.936 77 T HN 0.674 nan 8.240 nan 0.000 0.539 78 T N -0.950 113.431 114.554 -0.288 0.000 3.067 78 T HA 0.347 4.696 4.350 -0.002 0.000 0.261 78 T C 1.865 176.402 174.700 -0.272 0.000 1.110 78 T CA 0.561 62.424 62.100 -0.395 0.000 1.113 78 T CB -0.551 67.889 68.868 -0.714 0.000 0.917 78 T HN 1.643 nan 8.240 nan 0.000 0.499 79 G N 0.343 109.022 108.800 -0.203 0.000 2.232 79 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.226 79 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.226 79 G C 0.460 175.326 174.900 -0.058 0.000 0.996 79 G CA -0.097 44.936 45.100 -0.111 0.000 0.626 79 G HN 1.014 nan 8.290 nan 0.000 0.509 80 G N -0.626 108.103 108.800 -0.118 0.000 2.557 80 G HA2 0.896 4.855 3.960 -0.002 0.000 0.302 80 G HA3 0.896 4.855 3.960 -0.002 0.000 0.302 80 G C -0.527 174.393 174.900 0.033 0.000 1.311 80 G CA -0.245 44.801 45.100 -0.091 0.000 1.030 80 G HN 1.663 nan 8.290 nan 0.000 0.509 81 Y N -4.004 116.237 120.300 -0.099 0.000 2.687 81 Y HA 0.501 5.050 4.550 -0.002 0.000 0.338 81 Y C -0.956 174.916 175.900 -0.046 0.000 1.189 81 Y CA -1.560 56.480 58.100 -0.100 0.000 1.097 81 Y CB 0.637 39.036 38.460 -0.101 0.000 1.342 81 Y HN 0.454 nan 8.280 nan 0.000 0.461 82 V N 3.411 123.357 119.914 0.054 0.000 2.470 82 V HA 0.265 4.384 4.120 -0.002 0.000 0.276 82 V C -2.126 174.005 176.094 0.061 0.000 1.040 82 V CA -1.588 60.694 62.300 -0.029 0.000 1.008 82 V CB 0.640 32.381 31.823 -0.137 0.000 0.990 82 V HN 0.564 nan 8.190 nan 0.000 0.477 83 P HA 0.116 nan 4.420 nan 0.000 0.262 83 P C 0.990 178.379 177.300 0.149 0.000 1.182 83 P CA 1.419 64.571 63.100 0.087 0.000 0.761 83 P CB 0.438 32.153 31.700 0.025 0.000 0.795 84 G N 2.650 111.567 108.800 0.194 0.000 2.189 84 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.267 84 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.267 84 G C 0.396 175.382 174.900 0.144 0.000 0.975 84 G CA -0.062 45.127 45.100 0.148 0.000 0.644 84 G HN 0.601 nan 8.290 nan 0.000 0.537 85 Q N -0.569 119.327 119.800 0.160 0.000 2.088 85 Q HA 0.500 4.839 4.340 -0.002 0.000 0.270 85 Q C 0.622 176.665 176.000 0.073 0.000 0.854 85 Q CA 0.442 56.329 55.803 0.141 0.000 1.104 85 Q CB 1.355 30.250 28.738 0.261 0.000 1.251 85 Q HN 1.340 nan 8.270 nan 0.000 0.436 86 G N -0.760 108.075 108.800 0.058 0.000 2.323 86 G HA2 0.523 4.482 3.960 -0.002 0.000 0.291 86 G HA3 0.523 4.482 3.960 -0.002 0.000 0.291 86 G C -1.276 173.406 174.900 -0.364 0.000 1.278 86 G CA 0.005 45.067 45.100 -0.063 0.000 0.860 86 G HN 0.248 nan 8.290 nan 0.000 0.504 87 G N -1.192 107.182 108.800 -0.710 0.000 2.645 87 G HA2 0.782 4.741 3.960 -0.002 0.000 0.292 87 G HA3 0.782 4.741 3.960 -0.002 0.000 0.292 87 G C -3.347 170.941 174.900 -1.020 0.000 1.415 87 G CA -0.900 43.494 45.100 -1.176 0.000 0.785 87 G HN 0.574 nan 8.290 nan 0.000 0.483 88 P HA 0.406 nan 4.420 nan 0.000 0.269 88 P C -0.548 176.678 177.300 -0.123 0.000 1.209 88 P CA -0.188 62.796 63.100 -0.193 0.000 0.776 88 P CB 1.569 33.230 31.700 -0.065 0.000 0.876 89 V N 2.629 122.505 119.914 -0.064 0.000 3.120 89 V HA 0.396 4.515 4.120 -0.002 0.000 0.303 89 V C -0.450 175.608 176.094 -0.061 0.000 1.238 89 V CA -1.249 61.003 62.300 -0.080 0.000 1.008 89 V CB 2.367 34.077 31.823 -0.188 0.000 1.064 89 V HN 0.446 nan 8.190 nan 0.000 0.434 90 R N 2.866 123.345 120.500 -0.035 0.000 2.570 90 R HA 0.155 4.494 4.340 -0.002 0.000 0.277 90 R C 0.229 176.495 176.300 -0.056 0.000 1.039 90 R CA 0.285 56.373 56.100 -0.020 0.000 1.065 90 R CB 0.475 30.784 30.300 0.015 0.000 0.964 90 R HN 0.847 nan 8.270 nan 0.000 0.428 91 E N 2.302 122.480 120.200 -0.037 0.000 2.373 91 E HA 0.178 4.527 4.350 -0.002 0.000 0.267 91 E C 0.343 176.933 176.600 -0.016 0.000 1.032 91 E CA 0.776 57.150 56.400 -0.043 0.000 0.889 91 E CB 0.598 30.297 29.700 -0.002 0.000 0.984 91 E HN 0.824 nan 8.360 nan 0.000 0.425 92 G N 3.522 112.309 108.800 -0.022 0.000 2.175 92 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.244 92 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.244 92 G C 0.126 175.047 174.900 0.035 0.000 0.982 92 G CA 0.115 45.224 45.100 0.014 0.000 0.641 92 G HN 0.453 nan 8.290 nan 0.000 0.527 93 L N 0.858 122.103 121.223 0.036 0.000 2.439 93 L HA 0.635 4.974 4.340 -0.002 0.000 0.269 93 L C 0.757 177.770 176.870 0.238 0.000 1.179 93 L CA 0.224 55.162 54.840 0.162 0.000 0.828 93 L CB 1.542 43.772 42.059 0.285 0.000 1.106 93 L HN 0.230 nan 8.230 nan 0.000 0.467 94 S N 2.122 118.010 115.700 0.313 0.000 2.541 94 S HA 0.691 5.160 4.470 -0.002 0.000 0.271 94 S C -1.198 173.523 174.600 0.200 0.000 1.133 94 S CA -0.823 57.563 58.200 0.309 0.000 0.876 94 S CB 1.508 64.797 63.200 0.149 0.000 1.105 94 S HN 0.486 nan 8.310 nan 0.000 0.470 95 K N 1.467 121.956 120.400 0.149 0.000 2.555 95 K HA 0.511 4.830 4.320 -0.002 0.000 0.279 95 K C -1.339 175.150 176.600 -0.186 0.000 0.986 95 K CA -0.675 55.446 56.287 -0.277 0.000 0.880 95 K CB 1.661 33.539 32.500 -1.036 0.000 1.474 95 K HN 0.638 nan 8.250 nan 0.000 0.433 96 T N 1.440 115.789 114.554 -0.341 0.000 2.797 96 T HA 0.664 5.013 4.350 -0.002 0.000 0.279 96 T C -0.840 173.664 174.700 -0.326 0.000 0.991 96 T CA -0.387 61.642 62.100 -0.119 0.000 0.979 96 T CB 0.230 69.109 68.868 0.019 0.000 0.943 96 T HN 0.195 nan 8.240 nan 0.000 0.444 97 F N 2.255 122.250 119.950 0.076 0.000 2.507 97 F HA 0.535 5.061 4.527 -0.002 0.000 0.325 97 F C 0.307 176.189 175.800 0.136 0.000 1.116 97 F CA -1.165 56.913 58.000 0.131 0.000 0.930 97 F CB 1.713 40.771 39.000 0.097 0.000 1.146 97 F HN 0.320 nan 8.300 nan 0.000 0.447 98 M N 4.568 124.351 119.600 0.305 0.000 2.180 98 M HA 0.463 4.942 4.480 -0.002 0.000 0.358 98 M C -0.763 175.690 176.300 0.255 0.000 1.233 98 M CA -0.297 55.141 55.300 0.229 0.000 1.114 98 M CB 0.567 33.290 32.600 0.205 0.000 1.594 98 M HN 0.539 nan 8.290 nan 0.000 0.467 99 I N 5.397 126.080 120.570 0.189 0.000 2.505 99 I HA 0.015 4.184 4.170 -0.002 0.000 0.287 99 I C 1.050 177.303 176.117 0.227 0.000 1.104 99 I CA 0.150 61.577 61.300 0.210 0.000 1.387 99 I CB 0.619 38.741 38.000 0.202 0.000 1.404 99 I HN 0.829 nan 8.210 nan 0.000 0.528 100 T N 0.693 115.422 114.554 0.290 0.000 3.040 100 T HA 0.254 4.603 4.350 -0.002 0.000 0.266 100 T C 0.363 175.250 174.700 0.312 0.000 1.005 100 T CA -0.333 61.961 62.100 0.323 0.000 0.906 100 T CB 0.099 69.168 68.868 0.335 0.000 1.082 100 T HN 0.492 nan 8.240 nan 0.000 0.531 101 N N 0.026 118.910 118.700 0.306 0.000 2.934 101 N HA 0.550 5.289 4.740 -0.002 0.000 0.253 101 N C -2.273 173.262 175.510 0.043 0.000 1.466 101 N CA -0.890 52.280 53.050 0.199 0.000 0.858 101 N CB 1.887 40.484 38.487 0.183 0.000 1.459 101 N HN 0.189 nan 8.380 nan 0.000 0.532 102 L N 0.785 121.816 121.223 -0.320 0.000 2.317 102 L HA 0.599 4.938 4.340 -0.002 0.000 0.281 102 L C -0.661 176.046 176.870 -0.271 0.000 1.024 102 L CA -0.684 53.785 54.840 -0.618 0.000 0.810 102 L CB 1.022 42.429 42.059 -1.086 0.000 1.240 102 L HN 0.646 nan 8.230 nan 0.000 0.427 103 c N 8.555 127.031 118.600 -0.205 0.000 2.176 103 c HA 0.625 5.194 4.570 -0.002 0.000 0.329 103 c C -2.206 171.799 174.090 -0.141 0.000 1.113 103 c CA -1.849 54.374 56.329 -0.177 0.000 1.562 103 c CB -0.315 42.079 42.510 -0.194 0.000 2.040 103 c HN 0.729 nan 8.230 nan 0.000 0.460 104 P HA 0.146 nan 4.420 nan 0.000 0.275 104 P C -0.333 176.932 177.300 -0.059 0.000 1.228 104 P CA 0.090 63.134 63.100 -0.092 0.000 0.786 104 P CB 0.577 32.228 31.700 -0.082 0.000 0.927 105 N N 4.200 122.880 118.700 -0.035 0.000 3.050 105 N HA 0.123 4.862 4.740 -0.002 0.000 0.289 105 N C -0.126 175.380 175.510 -0.006 0.000 1.209 105 N CA -0.166 52.872 53.050 -0.020 0.000 1.154 105 N CB -0.906 37.574 38.487 -0.012 0.000 1.444 105 N HN 0.452 nan 8.380 nan 0.000 0.529 106 I N -3.681 116.889 120.570 -0.000 0.000 3.093 106 I HA 0.417 4.586 4.170 -0.002 0.000 0.308 106 I C -0.895 175.257 176.117 0.058 0.000 1.303 106 I CA -1.619 59.703 61.300 0.036 0.000 0.975 106 I CB 1.290 39.310 38.000 0.033 0.000 1.286 106 I HN -0.034 nan 8.210 nan 0.000 0.459 107 Y N 4.915 125.212 120.300 -0.005 0.000 2.811 107 Y HA 0.234 4.783 4.550 -0.002 0.000 0.334 107 Y C -1.691 174.215 175.900 0.011 0.000 1.247 107 Y CA -0.472 57.633 58.100 0.007 0.000 1.526 107 Y CB 0.735 39.198 38.460 0.006 0.000 1.284 107 Y HN 0.424 nan 8.280 nan 0.000 0.586 108 P HA 0.132 nan 4.420 nan 0.000 0.259 108 P C -0.760 176.378 177.300 -0.269 0.000 1.530 108 P CA 0.264 62.804 63.100 -0.934 0.000 1.022 108 P CB 0.319 31.448 31.700 -0.952 0.000 1.514 109 N N 0.802 119.427 118.700 -0.124 0.000 2.235 109 N HA -0.025 4.714 4.740 -0.002 0.000 0.209 109 N C 1.734 177.258 175.510 0.022 0.000 1.122 109 N CA 0.072 53.111 53.050 -0.017 0.000 0.845 109 N CB 0.125 38.564 38.487 -0.079 0.000 1.004 109 N HN 0.356 nan 8.380 nan 0.000 0.499 110 Q N 0.623 120.431 119.800 0.014 0.000 2.291 110 Q HA -0.127 4.212 4.340 -0.002 0.000 0.206 110 Q C -0.032 175.929 176.000 -0.065 0.000 0.976 110 Q CA 1.349 57.150 55.803 -0.003 0.000 0.875 110 Q CB -0.109 28.651 28.738 0.036 0.000 0.927 110 Q HN 0.186 nan 8.270 nan 0.000 0.450 111 D N -0.880 119.453 120.400 -0.112 0.000 2.333 111 D HA 0.001 4.640 4.640 -0.002 0.000 0.208 111 D C 0.888 176.949 176.300 -0.399 0.000 0.984 111 D CA 0.483 54.281 54.000 -0.336 0.000 0.873 111 D CB -0.118 40.385 40.800 -0.494 0.000 0.935 111 D HN 0.428 nan 8.370 nan 0.000 0.521 112 W N -0.437 120.835 121.300 -0.048 0.000 2.968 112 W HA 0.139 4.798 4.660 -0.002 0.000 0.253 112 W C 1.326 177.731 176.519 -0.189 0.000 1.150 112 W CA -0.110 57.164 57.345 -0.118 0.000 1.463 112 W CB 0.257 29.420 29.460 -0.495 0.000 0.906 112 W HN -0.145 nan 8.180 nan 0.000 0.650 113 c N 1.958 120.566 118.600 0.013 0.000 2.863 113 c HA 0.161 4.729 4.570 -0.002 0.000 0.284 113 c C 1.419 175.504 174.090 -0.009 0.000 1.426 113 c CA -0.362 55.954 56.329 -0.022 0.000 1.782 113 c CB -1.625 40.833 42.510 -0.087 0.000 2.554 113 c HN 0.353 nan 8.230 nan 0.000 0.566 114 N N -0.017 118.672 118.700 -0.019 0.000 2.276 114 N HA 0.015 4.754 4.740 -0.002 0.000 0.212 114 N C -0.108 175.360 175.510 -0.070 0.000 1.127 114 N CA 0.003 53.023 53.050 -0.049 0.000 0.834 114 N CB -0.074 38.365 38.487 -0.079 0.000 1.014 114 N HN 0.431 nan 8.380 nan 0.000 0.491 115 Q N 0.212 119.992 119.800 -0.033 0.000 2.315 115 Q HA 0.277 4.616 4.340 -0.002 0.000 0.289 115 Q C 1.474 177.465 176.000 -0.015 0.000 1.044 115 Q CA 0.600 56.385 55.803 -0.029 0.000 0.920 115 Q CB 0.501 29.262 28.738 0.039 0.000 1.214 115 Q HN 0.441 nan 8.270 nan 0.000 0.392 116 G N 0.743 109.533 108.800 -0.016 0.000 2.712 116 G HA2 0.072 4.031 3.960 -0.002 0.000 0.212 116 G HA3 0.072 4.031 3.960 -0.002 0.000 0.212 116 G C -0.059 174.864 174.900 0.039 0.000 1.142 116 G CA 0.515 45.620 45.100 0.009 0.000 0.789 116 G HN 0.595 nan 8.290 nan 0.000 0.535 117 S N -2.051 113.684 115.700 0.058 0.000 2.618 117 S HA 0.397 4.866 4.470 -0.002 0.000 0.277 117 S C 0.499 175.136 174.600 0.062 0.000 1.138 117 S CA -0.470 57.774 58.200 0.073 0.000 0.844 117 S CB 1.975 65.238 63.200 0.106 0.000 1.127 117 S HN 0.048 nan 8.310 nan 0.000 0.474 118 Q N -0.395 119.425 119.800 0.033 0.000 2.079 118 Q HA 0.031 4.370 4.340 -0.002 0.000 0.200 118 Q C -0.777 175.060 176.000 -0.272 0.000 0.974 118 Q CA 1.406 57.141 55.803 -0.113 0.000 0.840 118 Q CB -0.031 28.600 28.738 -0.179 0.000 0.898 118 Q HN 0.730 nan 8.270 nan 0.000 0.430 119 Y N -2.656 117.778 120.300 0.222 0.000 2.570 119 Y HA 0.500 5.049 4.550 -0.002 0.000 0.345 119 Y C 0.938 176.945 175.900 0.178 0.000 1.014 119 Y CA -0.518 57.723 58.100 0.235 0.000 1.063 119 Y CB 2.126 40.724 38.460 0.230 0.000 1.272 119 Y HN 0.083 nan 8.280 nan 0.000 0.477 120 G N -0.040 108.960 108.800 0.333 0.000 2.205 120 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.261 120 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.261 120 G C 0.482 175.503 174.900 0.202 0.000 0.980 120 G CA 0.108 45.346 45.100 0.230 0.000 0.632 120 G HN 1.197 nan 8.290 nan 0.000 0.533 121 G N -0.388 108.537 108.800 0.210 0.000 2.510 121 G HA2 0.686 4.645 3.960 -0.002 0.000 0.280 121 G HA3 0.686 4.645 3.960 -0.002 0.000 0.280 121 G C -0.222 174.849 174.900 0.285 0.000 1.386 121 G CA 0.146 45.382 45.100 0.227 0.000 1.047 121 G HN 1.428 nan 8.290 nan 0.000 0.527 122 H N -1.331 117.780 119.070 0.068 0.000 3.085 122 H HA 0.332 4.887 4.556 -0.002 0.000 0.356 122 H C -0.677 174.686 175.328 0.058 0.000 1.178 122 H CA -0.995 55.092 56.048 0.064 0.000 1.214 122 H CB 0.744 30.516 29.762 0.017 0.000 1.881 122 H HN 0.583 nan 8.280 nan 0.000 0.538 123 N N 1.165 119.915 118.700 0.084 0.000 2.374 123 N HA 0.075 4.814 4.740 -0.002 0.000 0.284 123 N C 0.599 176.083 175.510 -0.043 0.000 1.280 123 N CA -0.620 52.434 53.050 0.006 0.000 0.963 123 N CB 1.019 39.602 38.487 0.160 0.000 1.141 123 N HN 0.653 nan 8.380 nan 0.000 0.565 124 K N -1.450 118.836 120.400 -0.190 0.000 2.442 124 K HA -0.058 4.261 4.320 -0.002 0.000 0.198 124 K C 0.352 176.691 176.600 -0.435 0.000 1.042 124 K CA 0.963 57.045 56.287 -0.341 0.000 0.958 124 K CB -0.274 31.909 32.500 -0.528 0.000 0.766 124 K HN 0.508 nan 8.250 nan 0.000 0.474 125 Y N -0.663 119.593 120.300 -0.073 0.000 2.458 125 Y HA 0.152 4.701 4.550 -0.002 0.000 0.256 125 Y C 1.382 177.204 175.900 -0.131 0.000 1.159 125 Y CA 0.080 58.163 58.100 -0.028 0.000 1.261 125 Y CB 1.313 39.830 38.460 0.095 0.000 1.119 125 Y HN 0.195 nan 8.280 nan 0.000 0.524 126 G N -0.911 107.907 108.800 0.031 0.000 2.179 126 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.220 126 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.220 126 G C -0.356 174.469 174.900 -0.126 0.000 0.990 126 G CA -0.605 44.438 45.100 -0.095 0.000 0.646 126 G HN 0.287 nan 8.290 nan 0.000 0.517 127 Y N 1.268 121.687 120.300 0.200 0.000 2.313 127 Y HA 0.428 4.977 4.550 -0.002 0.000 0.332 127 Y C 1.663 177.664 175.900 0.168 0.000 1.071 127 Y CA -0.043 58.163 58.100 0.177 0.000 1.169 127 Y CB 1.008 39.568 38.460 0.166 0.000 1.192 127 Y HN 0.357 nan 8.280 nan 0.000 0.487 128 E N 1.525 121.908 120.200 0.305 0.000 2.427 128 E HA 0.010 4.359 4.350 -0.002 0.000 0.196 128 E C -0.393 176.285 176.600 0.129 0.000 1.028 128 E CA 0.537 57.080 56.400 0.239 0.000 0.864 128 E CB 0.362 30.234 29.700 0.287 0.000 0.813 128 E HN 0.403 nan 8.360 nan 0.000 0.514 129 L N 0.474 121.723 121.223 0.044 0.000 2.422 129 L HA 0.472 4.811 4.340 -0.002 0.000 0.264 129 L C -1.775 175.022 176.870 -0.122 0.000 0.984 129 L CA -0.927 53.774 54.840 -0.232 0.000 0.819 129 L CB 2.302 43.845 42.059 -0.860 0.000 1.330 129 L HN 0.139 nan 8.230 nan 0.000 0.410 130 H N 3.676 122.632 119.070 -0.190 0.000 2.679 130 H HA 0.750 5.305 4.556 -0.002 0.000 0.360 130 H C -1.726 173.457 175.328 -0.242 0.000 1.105 130 H CA -0.686 55.265 56.048 -0.162 0.000 1.196 130 H CB 1.552 31.317 29.762 0.005 0.000 1.636 130 H HN 0.647 nan 8.280 nan 0.000 0.531 131 L N 4.028 125.068 121.223 -0.305 0.000 2.356 131 L HA 0.271 4.610 4.340 -0.002 0.000 0.277 131 L C -0.672 176.076 176.870 -0.204 0.000 0.996 131 L CA -0.940 53.775 54.840 -0.209 0.000 0.822 131 L CB 1.787 43.645 42.059 -0.336 0.000 1.256 131 L HN 0.657 nan 8.230 nan 0.000 0.413 132 D N 4.069 124.349 120.400 -0.201 0.000 2.316 132 D HA 0.345 4.984 4.640 -0.002 0.000 0.245 132 D C -0.580 175.524 176.300 -0.328 0.000 1.171 132 D CA -0.045 53.696 54.000 -0.431 0.000 0.856 132 D CB 1.054 41.287 40.800 -0.946 0.000 1.090 132 D HN 0.277 nan 8.370 nan 0.000 0.476 133 L N 2.961 124.120 121.223 -0.106 0.000 2.264 133 L HA 0.252 4.591 4.340 -0.002 0.000 0.289 133 L C 0.621 177.722 176.870 0.385 0.000 1.044 133 L CA -0.959 53.918 54.840 0.062 0.000 0.807 133 L CB 1.137 43.122 42.059 -0.123 0.000 1.192 133 L HN 0.274 nan 8.230 nan 0.000 0.425 134 E N 2.900 123.381 120.200 0.468 0.000 2.480 134 E HA -0.100 4.249 4.350 -0.002 0.000 0.258 134 E C -0.021 176.729 176.600 0.250 0.000 0.984 134 E CA 0.646 57.243 56.400 0.329 0.000 0.930 134 E CB 0.436 30.288 29.700 0.255 0.000 0.936 134 E HN 0.520 nan 8.360 nan 0.000 0.466 135 N N 2.330 121.126 118.700 0.159 0.000 2.217 135 N HA 0.208 4.947 4.740 -0.002 0.000 0.239 135 N C 0.958 176.476 175.510 0.014 0.000 1.330 135 N CA 0.535 53.650 53.050 0.108 0.000 0.838 135 N CB 0.452 39.009 38.487 0.118 0.000 1.287 135 N HN 0.467 nan 8.380 nan 0.000 0.498 136 G N -0.006 108.773 108.800 -0.034 0.000 2.470 136 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.220 136 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.220 136 G C 1.229 176.007 174.900 -0.204 0.000 1.121 136 G CA 0.466 45.402 45.100 -0.273 0.000 0.766 136 G HN 0.268 nan 8.290 nan 0.000 0.553 137 R N -0.303 120.136 120.500 -0.101 0.000 2.546 137 R HA 0.310 4.649 4.340 -0.002 0.000 0.320 137 R C 0.853 177.122 176.300 -0.052 0.000 1.021 137 R CA 0.327 56.378 56.100 -0.082 0.000 1.088 137 R CB 0.420 30.677 30.300 -0.072 0.000 1.278 137 R HN 0.139 nan 8.270 nan 0.000 0.557 138 S N 1.541 117.223 115.700 -0.030 0.000 3.561 138 S HA -0.200 4.269 4.470 -0.002 0.000 0.318 138 S C 1.668 176.274 174.600 0.010 0.000 1.181 138 S CA 1.215 59.413 58.200 -0.004 0.000 0.916 138 S CB -0.946 62.246 63.200 -0.014 0.000 0.966 138 S HN 0.612 nan 8.310 nan 0.000 0.550 139 Q N 0.101 119.910 119.800 0.014 0.000 2.170 139 Q HA -0.063 4.276 4.340 -0.002 0.000 0.203 139 Q C 1.809 177.910 176.000 0.168 0.000 0.976 139 Q CA 1.969 57.781 55.803 0.015 0.000 0.858 139 Q CB -0.436 28.222 28.738 -0.133 0.000 0.907 139 Q HN 0.609 nan 8.270 nan 0.000 0.433 140 V N 1.907 121.923 119.914 0.169 0.000 2.436 140 V HA -0.137 3.982 4.120 -0.002 0.000 0.240 140 V C 2.575 178.709 176.094 0.067 0.000 1.040 140 V CA 1.886 64.251 62.300 0.109 0.000 1.052 140 V CB -0.688 31.249 31.823 0.191 0.000 0.707 140 V HN 0.558 nan 8.190 nan 0.000 0.469 141 T N -0.824 113.782 114.554 0.087 0.000 2.962 141 T HA -0.066 4.283 4.350 -0.002 0.000 0.270 141 T C 1.934 176.668 174.700 0.057 0.000 1.088 141 T CA 1.280 63.428 62.100 0.081 0.000 1.127 141 T CB -0.658 68.243 68.868 0.054 0.000 0.883 141 T HN 0.472 nan 8.240 nan 0.000 0.493 142 G N 1.449 110.269 108.800 0.034 0.000 2.448 142 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.219 142 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.219 142 G C 1.414 176.329 174.900 0.025 0.000 1.127 142 G CA 0.459 45.571 45.100 0.020 0.000 0.766 142 G HN 0.547 nan 8.290 nan 0.000 0.552 143 M N 0.368 119.974 119.600 0.011 0.000 2.561 143 M HA 0.237 4.716 4.480 -0.002 0.000 0.238 143 M C 1.760 178.173 176.300 0.188 0.000 1.131 143 M CA 0.590 55.905 55.300 0.025 0.000 1.046 143 M CB 0.431 32.900 32.600 -0.219 0.000 1.532 143 M HN 0.310 nan 8.290 nan 0.000 0.497 144 G N 0.008 108.908 108.800 0.167 0.000 2.148 144 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.254 144 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.254 144 G C -0.686 174.380 174.900 0.276 0.000 0.981 144 G CA -0.410 44.797 45.100 0.180 0.000 0.670 144 G HN 0.509 nan 8.290 nan 0.000 0.528 145 W N 1.510 122.804 121.300 -0.009 0.000 2.433 145 W HA 0.513 5.172 4.660 -0.002 0.000 0.331 145 W C 0.570 177.059 176.519 -0.050 0.000 1.110 145 W CA -1.543 55.785 57.345 -0.028 0.000 1.450 145 W CB -0.044 29.413 29.460 -0.005 0.000 1.348 145 W HN 0.247 nan 8.180 nan 0.000 0.415 146 N N 4.289 123.034 118.700 0.075 0.000 2.817 146 N HA 0.019 4.758 4.740 -0.002 0.000 0.234 146 N C -0.223 175.246 175.510 -0.069 0.000 1.066 146 N CA -0.161 52.880 53.050 -0.014 0.000 0.926 146 N CB -0.179 38.259 38.487 -0.081 0.000 1.176 146 N HN 0.305 nan 8.380 nan 0.000 0.506 147 N N 1.413 120.078 118.700 -0.057 0.000 2.705 147 N HA -0.117 4.622 4.740 -0.002 0.000 0.255 147 N C -2.604 172.807 175.510 -0.165 0.000 1.008 147 N CA 0.445 53.409 53.050 -0.144 0.000 0.742 147 N CB -0.906 37.470 38.487 -0.185 0.000 0.906 147 N HN 0.592 nan 8.380 nan 0.000 0.541 148 P HA 0.013 nan 4.420 nan 0.000 0.269 148 P C 0.269 177.393 177.300 -0.295 0.000 1.209 148 P CA 0.121 63.061 63.100 -0.267 0.000 0.776 148 P CB 0.863 32.248 31.700 -0.525 0.000 0.876 149 E N 1.269 121.326 120.200 -0.239 0.000 2.360 149 E HA 0.220 4.569 4.350 -0.002 0.000 0.269 149 E C -0.244 176.184 176.600 -0.285 0.000 1.022 149 E CA -0.115 56.121 56.400 -0.273 0.000 0.887 149 E CB 0.438 30.040 29.700 -0.164 0.000 0.990 149 E HN 0.532 nan 8.360 nan 0.000 0.426 150 T N 0.459 114.869 114.554 -0.241 0.000 2.883 150 T HA 0.506 4.855 4.350 -0.002 0.000 0.296 150 T C -0.228 174.469 174.700 -0.004 0.000 1.117 150 T CA -0.856 61.146 62.100 -0.162 0.000 1.006 150 T CB 1.565 70.337 68.868 -0.160 0.000 1.191 150 T HN 0.441 nan 8.240 nan 0.000 0.508 151 T N -0.207 114.378 114.554 0.051 0.000 2.925 151 T HA 0.749 5.097 4.350 -0.002 0.000 0.285 151 T C -0.617 174.201 174.700 0.196 0.000 1.021 151 T CA -0.945 61.241 62.100 0.144 0.000 1.042 151 T CB 1.360 70.294 68.868 0.110 0.000 1.037 151 T HN 1.016 nan 8.240 nan 0.000 0.481 152 W N 1.546 122.851 121.300 0.007 0.000 3.033 152 W HA 0.756 5.415 4.660 -0.001 0.000 0.336 152 W C -1.243 175.285 176.519 0.015 0.000 1.173 152 W CA -1.073 56.270 57.345 -0.003 0.000 1.185 152 W CB 1.099 30.526 29.460 -0.055 0.000 1.425 152 W HN 1.054 nan 8.180 nan 0.000 0.536 153 E N 0.547 120.841 120.200 0.157 0.000 2.392 153 E HA 0.498 4.847 4.350 -0.002 0.000 0.279 153 E C -1.924 174.786 176.600 0.184 0.000 0.964 153 E CA -0.955 55.438 56.400 -0.012 0.000 0.777 153 E CB 2.257 31.927 29.700 -0.050 0.000 1.249 153 E HN 0.192 nan 8.360 nan 0.000 0.449 154 V N 1.656 121.660 119.914 0.150 0.000 2.530 154 V HA 0.399 4.518 4.120 -0.002 0.000 0.282 154 V C 0.374 176.534 176.094 0.109 0.000 1.048 154 V CA -0.240 62.164 62.300 0.173 0.000 0.997 154 V CB 0.758 32.688 31.823 0.177 0.000 0.987 154 V HN 0.575 nan 8.190 nan 0.000 0.477 155 V N 1.796 121.776 119.914 0.110 0.000 3.130 155 V HA 0.626 4.745 4.120 -0.002 0.000 0.310 155 V C -0.237 175.901 176.094 0.073 0.000 1.158 155 V CA -1.177 61.175 62.300 0.086 0.000 1.029 155 V CB 2.176 34.055 31.823 0.093 0.000 1.057 155 V HN 0.709 nan 8.190 nan 0.000 0.436 156 N N 0.688 119.423 118.700 0.058 0.000 2.452 156 N HA 0.111 4.850 4.740 -0.002 0.000 0.266 156 N C 1.068 176.604 175.510 0.042 0.000 1.175 156 N CA 0.262 53.338 53.050 0.042 0.000 0.945 156 N CB 1.297 39.803 38.487 0.032 0.000 1.063 156 N HN 0.898 nan 8.380 nan 0.000 0.472 157 c N 2.542 121.161 118.600 0.033 0.000 2.413 157 c HA -0.116 4.453 4.570 -0.002 0.000 0.276 157 c C 1.993 176.103 174.090 0.034 0.000 1.248 157 c CA 0.395 56.744 56.329 0.034 0.000 1.742 157 c CB -0.522 41.991 42.510 0.006 0.000 2.017 157 c HN 0.714 nan 8.230 nan 0.000 0.481 158 D N 0.838 121.244 120.400 0.009 0.000 2.117 158 D HA -0.082 4.557 4.640 -0.002 0.000 0.197 158 D C 2.301 178.606 176.300 0.008 0.000 0.987 158 D CA 1.371 55.377 54.000 0.010 0.000 0.829 158 D CB -0.480 40.312 40.800 -0.015 0.000 0.961 158 D HN 0.421 nan 8.370 nan 0.000 0.460 159 S N 0.769 116.460 115.700 -0.015 0.000 2.370 159 S HA -0.134 4.335 4.470 -0.002 0.000 0.226 159 S C 1.734 176.218 174.600 -0.193 0.000 1.033 159 S CA 0.946 59.100 58.200 -0.077 0.000 1.011 159 S CB -0.032 63.168 63.200 -0.001 0.000 0.852 159 S HN 0.268 nan 8.310 nan 0.000 0.457 160 E N 0.474 120.655 120.200 -0.032 0.000 2.112 160 E HA -0.077 4.272 4.350 -0.002 0.000 0.190 160 E C 1.859 178.466 176.600 0.012 0.000 0.979 160 E CA 0.744 57.164 56.400 0.034 0.000 0.814 160 E CB -0.544 29.219 29.700 0.106 0.000 0.762 160 E HN 0.671 nan 8.360 nan 0.000 0.460 161 H N 2.077 121.123 119.070 -0.040 0.000 2.390 161 H HA -0.086 4.469 4.556 -0.002 0.000 0.298 161 H C 1.656 177.009 175.328 0.042 0.000 1.106 161 H CA 1.936 57.987 56.048 0.005 0.000 1.297 161 H CB 0.108 29.852 29.762 -0.029 0.000 1.375 161 H HN 0.018 nan 8.280 nan 0.000 0.509 162 N N -0.147 118.481 118.700 -0.121 0.000 2.149 162 N HA -0.154 4.585 4.740 -0.002 0.000 0.188 162 N C 1.589 176.983 175.510 -0.194 0.000 1.019 162 N CA 1.503 54.450 53.050 -0.170 0.000 0.857 162 N CB -0.351 37.989 38.487 -0.245 0.000 0.997 162 N HN 0.631 nan 8.380 nan 0.000 0.426 163 H N -0.845 118.196 119.070 -0.050 0.000 2.436 163 H HA 0.120 4.675 4.556 -0.002 0.000 0.294 163 H C -0.070 175.168 175.328 -0.149 0.000 1.048 163 H CA 0.701 56.700 56.048 -0.082 0.000 1.353 163 H CB 0.297 30.035 29.762 -0.039 0.000 1.414 163 H HN 0.145 nan 8.280 nan 0.000 0.536 164 D N -0.813 119.558 120.400 -0.048 0.000 2.478 164 D HA 0.073 4.712 4.640 -0.002 0.000 0.240 164 D C 0.221 176.450 176.300 -0.117 0.000 1.364 164 D CA -0.384 53.556 54.000 -0.100 0.000 0.987 164 D CB 0.547 41.379 40.800 0.053 0.000 1.328 164 D HN 0.217 nan 8.370 nan 0.000 0.584 165 H N 1.605 120.525 119.070 -0.251 0.000 2.518 165 H HA 0.007 4.562 4.556 -0.002 0.000 0.289 165 H C 1.558 176.830 175.328 -0.092 0.000 1.051 165 H CA 0.624 56.439 56.048 -0.389 0.000 1.280 165 H CB 0.742 30.331 29.762 -0.287 0.000 1.380 165 H HN 0.183 nan 8.280 nan 0.000 0.566 166 R N 0.456 120.947 120.500 -0.015 0.000 2.152 166 R HA -0.032 4.307 4.340 -0.002 0.000 0.232 166 R C 0.462 176.778 176.300 0.027 0.000 1.117 166 R CA 0.733 56.754 56.100 -0.132 0.000 0.981 166 R CB 0.021 29.942 30.300 -0.632 0.000 0.870 166 R HN 0.067 nan 8.270 nan 0.000 0.451 167 T N 3.606 118.262 114.554 0.169 0.000 2.769 167 T HA 0.141 4.490 4.350 -0.002 0.000 0.293 167 T C -2.362 172.469 174.700 0.220 0.000 0.931 167 T CA -1.201 61.018 62.100 0.198 0.000 1.139 167 T CB 1.201 70.164 68.868 0.159 0.000 0.881 167 T HN -0.053 nan 8.240 nan 0.000 0.532 168 P HA 0.107 nan 4.420 nan 0.000 0.269 168 P C -0.017 177.164 177.300 -0.199 0.000 1.209 168 P CA -0.374 62.648 63.100 -0.129 0.000 0.776 168 P CB 0.437 32.011 31.700 -0.211 0.000 0.876 169 S N 1.836 117.233 115.700 -0.505 0.000 2.632 169 S HA 0.173 4.642 4.470 -0.002 0.000 0.267 169 S C 1.186 175.646 174.600 -0.233 0.000 1.276 169 S CA -0.421 57.522 58.200 -0.428 0.000 0.998 169 S CB 0.258 63.057 63.200 -0.668 0.000 0.953 169 S HN 0.305 nan 8.310 nan 0.000 0.547 170 N N 1.349 119.971 118.700 -0.130 0.000 2.149 170 N HA -0.129 4.610 4.740 -0.002 0.000 0.188 170 N C 1.927 177.407 175.510 -0.050 0.000 1.019 170 N CA 1.459 54.488 53.050 -0.035 0.000 0.857 170 N CB -0.900 37.578 38.487 -0.015 0.000 0.997 170 N HN 0.726 nan 8.380 nan 0.000 0.426 171 S N 0.841 116.462 115.700 -0.133 0.000 2.370 171 S HA -0.087 4.382 4.470 -0.002 0.000 0.226 171 S C 2.002 176.487 174.600 -0.191 0.000 1.033 171 S CA 1.016 59.130 58.200 -0.144 0.000 1.011 171 S CB -0.061 63.034 63.200 -0.175 0.000 0.852 171 S HN 0.207 nan 8.310 nan 0.000 0.457 172 M N -0.476 118.927 119.600 -0.329 0.000 2.117 172 M HA -0.077 4.402 4.480 -0.002 0.000 0.262 172 M C 2.061 178.233 176.300 -0.214 0.000 1.065 172 M CA 1.846 56.840 55.300 -0.510 0.000 1.114 172 M CB -0.598 31.378 32.600 -1.041 0.000 1.361 172 M HN 0.508 nan 8.290 nan 0.000 0.408 173 Y N 0.985 121.182 120.300 -0.170 0.000 2.274 173 Y HA -0.100 4.449 4.550 -0.002 0.000 0.290 173 Y C 2.182 178.138 175.900 0.092 0.000 1.145 173 Y CA 1.438 59.568 58.100 0.050 0.000 1.203 173 Y CB -0.853 37.625 38.460 0.029 0.000 0.984 173 Y HN 0.190 nan 8.280 nan 0.000 0.533 174 G N -0.416 108.328 108.800 -0.094 0.000 2.479 174 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.220 174 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.220 174 G C 1.393 176.325 174.900 0.053 0.000 1.115 174 G CA 0.817 45.882 45.100 -0.058 0.000 0.757 174 G HN 0.533 nan 8.290 nan 0.000 0.560 175 Q N -0.693 119.104 119.800 -0.006 0.000 2.291 175 Q HA 0.005 4.344 4.340 -0.002 0.000 0.205 175 Q C 0.952 177.095 176.000 0.239 0.000 0.970 175 Q CA 0.133 55.945 55.803 0.015 0.000 0.876 175 Q CB -0.035 28.549 28.738 -0.256 0.000 0.935 175 Q HN 0.452 nan 8.270 nan 0.000 0.455 176 c N 1.142 119.836 118.600 0.156 0.000 2.605 176 c HA 0.019 4.588 4.570 -0.002 0.000 0.404 176 c C 1.850 175.970 174.090 0.051 0.000 1.284 176 c CA -0.500 55.918 56.329 0.149 0.000 2.199 176 c CB 0.688 43.153 42.510 -0.075 0.000 2.647 176 c HN 0.525 nan 8.230 nan 0.000 0.604 177 Q N 0.474 120.330 119.800 0.092 0.000 2.170 177 Q HA -0.160 4.179 4.340 -0.002 0.000 0.203 177 Q C 1.833 177.829 176.000 -0.007 0.000 0.976 177 Q CA 1.795 57.659 55.803 0.101 0.000 0.858 177 Q CB -0.007 28.853 28.738 0.204 0.000 0.907 177 Q HN 0.954 nan 8.270 nan 0.000 0.433 178 c N 0.007 118.502 118.600 -0.175 0.000 2.472 178 c HA 0.130 4.699 4.570 -0.002 0.000 0.278 178 c C 2.451 176.470 174.090 -0.119 0.000 1.447 178 c CA 0.333 56.532 56.329 -0.216 0.000 1.773 178 c CB -1.152 41.187 42.510 -0.285 0.000 1.793 178 c HN 0.593 nan 8.230 nan 0.000 0.544 179 A N -0.668 122.000 122.820 -0.253 0.000 2.168 179 A HA -0.000 4.319 4.320 -0.002 0.000 0.215 179 A C 0.848 178.134 177.584 -0.496 0.000 1.152 179 A CA 1.149 52.966 52.037 -0.367 0.000 0.716 179 A CB -0.299 18.322 19.000 -0.631 0.000 0.794 179 A HN 0.758 nan 8.150 nan 0.000 0.465 180 H N 0.000 119.033 119.070 -0.062 0.000 2.539 180 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 180 H CA 0.000 56.035 56.048 -0.022 0.000 1.023 180 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 180 H HN 0.000 nan 8.280 nan 0.000 0.496