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 1icf_1_C DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSCWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDCSSED MDHGVLVVGY GFEST 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.641 177.584 0.095 0.000 1.274 1 A CA 0.000 52.088 52.037 0.085 0.000 0.836 1 A CB 0.000 19.038 19.000 0.064 0.000 0.831 2 P HA 0.537 nan 4.420 nan 0.000 0.276 2 P C -0.077 177.313 177.300 0.151 0.000 1.252 2 P CA -0.276 62.868 63.100 0.073 0.000 0.802 2 P CB 1.037 32.734 31.700 -0.005 0.000 1.035 3 R N -0.464 120.101 120.500 0.108 0.000 2.193 3 R HA 0.145 4.484 4.340 -0.002 0.000 0.213 3 R C 0.361 176.799 176.300 0.231 0.000 1.055 3 R CA 0.699 56.906 56.100 0.179 0.000 0.995 3 R CB 0.153 30.486 30.300 0.054 0.000 0.893 3 R HN 0.396 nan 8.270 nan 0.000 0.459 4 S N -0.562 115.148 115.700 0.015 0.000 2.548 4 S HA 0.514 4.983 4.470 -0.002 0.000 0.276 4 S C -1.434 172.885 174.600 -0.468 0.000 1.129 4 S CA -0.699 57.385 58.200 -0.192 0.000 0.931 4 S CB 2.550 65.718 63.200 -0.052 0.000 1.068 4 S HN -0.164 nan 8.310 nan 0.000 0.480 5 V N 2.974 122.429 119.914 -0.764 0.000 2.612 5 V HA 0.551 4.670 4.120 -0.002 0.000 0.301 5 V C -1.366 174.350 176.094 -0.630 0.000 1.059 5 V CA -0.657 61.173 62.300 -0.784 0.000 0.886 5 V CB 2.043 33.306 31.823 -0.933 0.000 1.007 5 V HN 0.857 nan 8.190 nan 0.000 0.426 6 D N 3.011 123.056 120.400 -0.593 0.000 2.386 6 D HA 0.281 4.920 4.640 -0.002 0.000 0.247 6 D C 0.182 176.257 176.300 -0.376 0.000 1.336 6 D CA -0.459 53.316 54.000 -0.375 0.000 0.976 6 D CB 1.081 41.745 40.800 -0.226 0.000 1.257 6 D HN 0.486 nan 8.370 nan 0.000 0.570 7 W N 2.495 123.705 121.300 -0.150 0.000 2.525 7 W HA 0.010 4.665 4.660 -0.008 0.000 0.259 7 W C 2.110 178.581 176.519 -0.081 0.000 1.253 7 W CA -0.049 57.182 57.345 -0.190 0.000 1.262 7 W CB 0.171 29.477 29.460 -0.257 0.000 1.122 7 W HN 0.270 nan 8.180 nan 0.000 0.607 8 R N 0.459 121.031 120.500 0.119 0.000 2.120 8 R HA -0.137 4.202 4.340 -0.002 0.000 0.234 8 R C 1.636 177.962 176.300 0.042 0.000 1.123 8 R CA 1.421 57.564 56.100 0.071 0.000 0.975 8 R CB -0.383 29.936 30.300 0.031 0.000 0.866 8 R HN 0.342 nan 8.270 nan 0.000 0.446 9 E N 0.531 120.736 120.200 0.009 0.000 2.208 9 E HA -0.102 4.247 4.350 -0.002 0.000 0.193 9 E C 1.153 177.790 176.600 0.062 0.000 0.988 9 E CA 0.739 57.140 56.400 0.003 0.000 0.828 9 E CB 0.254 29.922 29.700 -0.053 0.000 0.763 9 E HN 0.193 nan 8.360 nan 0.000 0.478 10 K N -0.431 120.053 120.400 0.140 0.000 2.404 10 K HA 0.119 4.438 4.320 -0.002 0.000 0.194 10 K C 0.894 177.687 176.600 0.321 0.000 1.023 10 K CA 0.651 57.120 56.287 0.303 0.000 1.094 10 K CB 0.983 33.770 32.500 0.479 0.000 0.841 10 K HN 0.200 nan 8.250 nan 0.000 0.523 11 G N 1.677 110.530 108.800 0.088 0.000 2.176 11 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.252 11 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.252 11 G C 0.258 174.658 174.900 -0.834 0.000 1.024 11 G CA 0.076 45.025 45.100 -0.252 0.000 0.755 11 G HN 0.322 nan 8.290 nan 0.000 0.507 12 Y N -0.764 119.216 120.300 -0.534 0.000 2.510 12 Y HA 0.362 4.908 4.550 -0.006 0.000 0.273 12 Y C 1.541 177.291 175.900 -0.251 0.000 1.119 12 Y CA 0.520 58.343 58.100 -0.460 0.000 1.286 12 Y CB 0.762 39.177 38.460 -0.074 0.000 1.061 12 Y HN 0.239 nan 8.280 nan 0.000 0.542 13 V N 0.854 120.755 119.914 -0.021 0.000 2.459 13 V HA 0.312 4.431 4.120 -0.002 0.000 0.295 13 V C 0.299 176.375 176.094 -0.029 0.000 1.029 13 V CA -1.161 61.143 62.300 0.006 0.000 0.874 13 V CB 1.230 33.087 31.823 0.057 0.000 0.985 13 V HN 0.189 nan 8.190 nan 0.000 0.438 14 T N 3.206 117.752 114.554 -0.013 0.000 2.788 14 T HA 0.512 4.861 4.350 -0.002 0.000 0.287 14 T C -2.203 172.500 174.700 0.006 0.000 1.007 14 T CA -1.270 60.826 62.100 -0.007 0.000 1.005 14 T CB 0.626 69.497 68.868 0.006 0.000 1.012 14 T HN 0.500 nan 8.240 nan 0.000 0.530 15 P HA 0.290 nan 4.420 nan 0.000 0.272 15 P C -0.559 176.748 177.300 0.013 0.000 1.240 15 P CA -0.716 62.389 63.100 0.009 0.000 0.791 15 P CB 0.191 31.897 31.700 0.009 0.000 0.978 16 V N 1.782 121.699 119.914 0.004 0.000 2.673 16 V HA -0.001 4.118 4.120 -0.002 0.000 0.303 16 V C 0.866 176.952 176.094 -0.012 0.000 1.046 16 V CA 0.631 62.927 62.300 -0.006 0.000 1.126 16 V CB -0.347 31.466 31.823 -0.017 0.000 0.934 16 V HN 0.476 nan 8.190 nan 0.000 0.487 17 K N 3.311 123.694 120.400 -0.028 0.000 2.288 17 K HA 0.493 4.812 4.320 -0.002 0.000 0.234 17 K C -0.383 176.096 176.600 -0.202 0.000 1.037 17 K CA -1.001 55.259 56.287 -0.045 0.000 0.914 17 K CB 0.857 33.423 32.500 0.109 0.000 1.197 17 K HN 0.551 nan 8.250 nan 0.000 0.471 18 N N 1.573 120.121 118.700 -0.254 0.000 2.519 18 N HA 0.002 4.741 4.740 -0.002 0.000 0.286 18 N C -0.031 175.235 175.510 -0.406 0.000 1.079 18 N CA -0.198 52.674 53.050 -0.296 0.000 0.878 18 N CB 1.554 39.981 38.487 -0.099 0.000 1.375 18 N HN 0.670 nan 8.380 nan 0.000 0.514 19 Q N 2.512 121.902 119.800 -0.683 0.000 2.436 19 Q HA 0.155 4.494 4.340 -0.002 0.000 0.209 19 Q C 0.898 176.952 176.000 0.090 0.000 0.965 19 Q CA 0.772 56.281 55.803 -0.490 0.000 0.910 19 Q CB -0.021 28.367 28.738 -0.584 0.000 0.980 19 Q HN 0.704 nan 8.270 nan 0.000 0.491 20 G N 1.596 110.406 108.800 0.017 0.000 2.552 20 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.265 20 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.265 20 G C -0.376 174.542 174.900 0.029 0.000 1.234 20 G CA 0.163 45.297 45.100 0.056 0.000 0.944 20 G HN 0.450 nan 8.290 nan 0.000 0.568 21 Q N -0.123 119.698 119.800 0.034 0.000 2.823 21 Q HA 0.409 4.748 4.340 -0.002 0.000 0.370 21 Q C -0.024 175.999 176.000 0.039 0.000 1.110 21 Q CA 0.131 55.946 55.803 0.020 0.000 0.990 21 Q CB 0.501 29.244 28.738 0.008 0.000 1.383 21 Q HN 0.702 nan 8.270 nan 0.000 0.430 22 c N -0.963 117.681 118.600 0.073 0.000 2.482 22 c HA 0.654 5.222 4.570 -0.002 0.000 0.317 22 c C 1.085 175.244 174.090 0.115 0.000 1.197 22 c CA -0.469 55.922 56.329 0.104 0.000 1.432 22 c CB 0.865 43.467 42.510 0.153 0.000 2.062 22 c HN 0.711 nan 8.230 nan 0.000 0.471 23 G N 4.114 112.990 108.800 0.126 0.000 3.197 23 G HA2 0.301 4.260 3.960 -0.002 0.000 0.257 23 G HA3 0.301 4.260 3.960 -0.002 0.000 0.257 23 G C 0.780 175.825 174.900 0.242 0.000 0.835 23 G CA 0.458 45.653 45.100 0.157 0.000 2.001 23 G HN 1.313 nan 8.290 nan 0.000 0.625 24 S N -1.142 114.622 115.700 0.107 0.000 2.601 24 S HA -0.025 4.444 4.470 -0.002 0.000 0.244 24 S C 2.047 176.474 174.600 -0.289 0.000 1.001 24 S CA 0.186 58.241 58.200 -0.241 0.000 0.984 24 S CB -0.833 62.318 63.200 -0.081 0.000 0.842 24 S HN 0.717 nan 8.310 nan 0.000 0.474 25 C N 0.928 120.242 119.300 0.023 0.000 2.403 25 C HA -0.066 4.393 4.460 -0.002 0.000 0.279 25 C C 2.684 177.705 174.990 0.052 0.000 1.269 25 C CA 0.536 59.632 59.018 0.129 0.000 1.774 25 C CB -2.122 25.814 27.740 0.327 0.000 1.993 25 C HN 0.890 nan 8.230 nan 0.000 0.496 26 W N 2.420 123.756 121.300 0.060 0.000 2.342 26 W HA -0.014 4.649 4.660 0.006 0.000 0.297 26 W C 2.182 178.642 176.519 -0.098 0.000 1.213 26 W CA 1.323 58.637 57.345 -0.052 0.000 1.251 26 W CB -1.428 27.981 29.460 -0.085 0.000 1.136 26 W HN 0.468 nan 8.180 nan 0.000 0.526 27 A N 0.634 122.939 122.820 -0.858 0.000 1.929 27 A HA -0.019 4.300 4.320 -0.002 0.000 0.216 27 A C 1.828 179.075 177.584 -0.562 0.000 1.176 27 A CA 1.133 52.642 52.037 -0.881 0.000 0.628 27 A CB -1.271 16.876 19.000 -1.421 0.000 0.816 27 A HN 0.208 nan 8.150 nan 0.000 0.444 28 F N -0.111 119.601 119.950 -0.397 0.000 2.206 28 F HA -0.086 4.439 4.527 -0.003 0.000 0.298 28 F C 2.920 178.627 175.800 -0.155 0.000 1.090 28 F CA 1.424 59.266 58.000 -0.264 0.000 1.323 28 F CB -0.360 38.486 39.000 -0.256 0.000 1.028 28 F HN 0.261 nan 8.300 nan 0.000 0.492 29 S N -0.055 115.661 115.700 0.027 0.000 2.368 29 S HA -0.160 4.309 4.470 -0.002 0.000 0.225 29 S C 2.293 176.909 174.600 0.026 0.000 1.030 29 S CA 1.164 59.375 58.200 0.018 0.000 0.999 29 S CB -0.494 62.704 63.200 -0.004 0.000 0.844 29 S HN 0.283 nan 8.310 nan 0.000 0.459 30 A N 0.925 123.712 122.820 -0.054 0.000 1.898 30 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 30 A C 2.464 180.126 177.584 0.129 0.000 1.181 30 A CA 2.261 54.272 52.037 -0.044 0.000 0.620 30 A CB -1.625 17.176 19.000 -0.331 0.000 0.819 30 A HN 0.767 nan 8.150 nan 0.000 0.442 31 T N -2.430 112.115 114.554 -0.014 0.000 2.788 31 T HA 0.002 4.351 4.350 -0.002 0.000 0.268 31 T C 1.919 176.645 174.700 0.044 0.000 1.044 31 T CA 1.573 63.669 62.100 -0.006 0.000 1.139 31 T CB -0.985 67.800 68.868 -0.139 0.000 0.867 31 T HN 0.419 nan 8.240 nan 0.000 0.454 32 G N 1.491 110.319 108.800 0.046 0.000 2.446 32 G HA2 0.007 3.966 3.960 -0.002 0.000 0.217 32 G HA3 0.007 3.966 3.960 -0.002 0.000 0.217 32 G C 1.927 176.878 174.900 0.085 0.000 1.168 32 G CA 0.961 46.099 45.100 0.063 0.000 0.771 32 G HN 0.749 nan 8.290 nan 0.000 0.551 33 A N 0.310 123.211 122.820 0.136 0.000 1.898 33 A HA 0.155 4.474 4.320 -0.002 0.000 0.216 33 A C 2.432 180.063 177.584 0.078 0.000 1.181 33 A CA 1.203 53.315 52.037 0.126 0.000 0.620 33 A CB -0.450 18.695 19.000 0.240 0.000 0.819 33 A HN 0.345 nan 8.150 nan 0.000 0.442 34 L N -0.781 120.521 121.223 0.133 0.000 2.083 34 L HA -0.212 4.127 4.340 -0.002 0.000 0.209 34 L C 2.615 179.517 176.870 0.054 0.000 1.083 34 L CA 1.637 56.525 54.840 0.080 0.000 0.752 34 L CB -0.389 41.757 42.059 0.145 0.000 0.899 34 L HN 0.509 nan 8.230 nan 0.000 0.433 35 E N -0.553 119.682 120.200 0.059 0.000 2.058 35 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 35 E C 2.076 178.704 176.600 0.047 0.000 0.997 35 E CA 1.211 57.639 56.400 0.047 0.000 0.801 35 E CB -0.322 29.397 29.700 0.033 0.000 0.746 35 E HN 0.574 nan 8.360 nan 0.000 0.450 36 G N 0.518 109.350 108.800 0.052 0.000 2.418 36 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.217 36 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.217 36 G C 1.511 176.436 174.900 0.042 0.000 1.158 36 G CA 0.419 45.573 45.100 0.090 0.000 0.771 36 G HN 0.083 nan 8.290 nan 0.000 0.545 37 Q N -0.303 119.505 119.800 0.013 0.000 2.123 37 Q HA 0.084 4.423 4.340 -0.002 0.000 0.199 37 Q C 2.703 178.680 176.000 -0.039 0.000 0.966 37 Q CA 0.639 56.428 55.803 -0.022 0.000 0.845 37 Q CB -0.371 28.337 28.738 -0.050 0.000 0.907 37 Q HN 0.343 nan 8.270 nan 0.000 0.439 38 M N -0.560 119.033 119.600 -0.011 0.000 2.159 38 M HA -0.102 4.377 4.480 -0.002 0.000 0.263 38 M C 2.001 178.276 176.300 -0.041 0.000 1.063 38 M CA 0.976 56.268 55.300 -0.014 0.000 1.110 38 M CB -1.018 31.595 32.600 0.022 0.000 1.374 38 M HN 0.138 nan 8.290 nan 0.000 0.411 39 F N 0.881 120.713 119.950 -0.197 0.000 2.186 39 F HA -0.145 4.387 4.527 0.009 0.000 0.299 39 F C 2.591 178.174 175.800 -0.361 0.000 1.090 39 F CA 1.542 59.372 58.000 -0.285 0.000 1.307 39 F CB -0.342 38.417 39.000 -0.401 0.000 1.019 39 F HN 0.064 nan 8.300 nan 0.000 0.489 40 R N 0.722 120.994 120.500 -0.380 0.000 2.096 40 R HA -0.182 4.157 4.340 -0.002 0.000 0.235 40 R C 2.411 178.556 176.300 -0.258 0.000 1.127 40 R CA 1.711 57.606 56.100 -0.341 0.000 0.968 40 R CB -0.330 29.925 30.300 -0.076 0.000 0.861 40 R HN 0.312 nan 8.270 nan 0.000 0.440 41 K N -0.364 119.919 120.400 -0.195 0.000 2.137 41 K HA -0.054 4.265 4.320 -0.002 0.000 0.202 41 K C 1.443 177.946 176.600 -0.161 0.000 1.052 41 K CA 1.668 57.871 56.287 -0.141 0.000 0.961 41 K CB 0.222 32.670 32.500 -0.087 0.000 0.741 41 K HN 0.313 nan 8.250 nan 0.000 0.452 42 T N -4.239 110.195 114.554 -0.201 0.000 2.985 42 T HA 0.223 4.572 4.350 -0.002 0.000 0.254 42 T C 1.218 175.767 174.700 -0.251 0.000 1.021 42 T CA 0.613 62.610 62.100 -0.172 0.000 0.957 42 T CB 0.600 69.409 68.868 -0.099 0.000 1.047 42 T HN 0.327 nan 8.240 nan 0.000 0.511 43 G N 1.564 110.067 108.800 -0.496 0.000 2.162 43 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.260 43 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.260 43 G C 0.045 174.722 174.900 -0.373 0.000 0.976 43 G CA 0.119 44.817 45.100 -0.670 0.000 0.655 43 G HN 0.717 nan 8.290 nan 0.000 0.533 44 R N -0.772 119.642 120.500 -0.142 0.000 2.439 44 R HA 0.638 4.977 4.340 -0.002 0.000 0.310 44 R C -0.483 175.979 176.300 0.271 0.000 0.955 44 R CA -0.845 55.319 56.100 0.107 0.000 0.853 44 R CB 1.484 31.809 30.300 0.041 0.000 1.171 44 R HN 0.152 nan 8.270 nan 0.000 0.449 45 L N 5.456 126.872 121.223 0.323 0.000 2.260 45 L HA 0.489 4.828 4.340 -0.002 0.000 0.289 45 L C -1.108 175.815 176.870 0.089 0.000 1.057 45 L CA 0.195 55.139 54.840 0.173 0.000 0.811 45 L CB 0.511 42.564 42.059 -0.009 0.000 1.184 45 L HN 0.592 nan 8.230 nan 0.000 0.429 46 I N 3.831 124.446 120.570 0.074 0.000 2.478 46 I HA 0.222 4.391 4.170 -0.002 0.000 0.287 46 I C 0.028 176.172 176.117 0.045 0.000 1.042 46 I CA -0.544 60.790 61.300 0.058 0.000 1.067 46 I CB 1.982 40.021 38.000 0.065 0.000 1.233 46 I HN 0.517 nan 8.210 nan 0.000 0.431 47 S N 6.652 122.373 115.700 0.035 0.000 2.525 47 S HA 0.374 4.843 4.470 -0.002 0.000 0.285 47 S C -0.150 174.463 174.600 0.021 0.000 1.283 47 S CA -0.165 58.048 58.200 0.022 0.000 1.072 47 S CB 0.060 63.273 63.200 0.021 0.000 0.867 47 S HN 0.359 nan 8.310 nan 0.000 0.492 48 L N 3.505 124.729 121.223 0.002 0.000 2.387 48 L HA 0.469 4.808 4.340 -0.002 0.000 0.266 48 L C 0.676 177.508 176.870 -0.062 0.000 1.059 48 L CA -0.746 54.092 54.840 -0.003 0.000 0.801 48 L CB 1.287 43.351 42.059 0.007 0.000 1.223 48 L HN 0.537 nan 8.230 nan 0.000 0.456 49 S N -0.196 115.468 115.700 -0.061 0.000 2.416 49 S HA 0.134 4.603 4.470 -0.002 0.000 0.287 49 S C 0.569 174.996 174.600 -0.288 0.000 1.139 49 S CA -0.533 57.580 58.200 -0.146 0.000 1.058 49 S CB 0.620 63.749 63.200 -0.119 0.000 0.967 49 S HN 0.599 nan 8.310 nan 0.000 0.495 50 E N 3.208 123.160 120.200 -0.413 0.000 2.158 50 E HA -0.056 4.293 4.350 -0.002 0.000 0.191 50 E C 1.873 178.231 176.600 -0.403 0.000 0.982 50 E CA 0.658 56.691 56.400 -0.611 0.000 0.823 50 E CB -0.109 28.847 29.700 -1.240 0.000 0.766 50 E HN 0.701 nan 8.360 nan 0.000 0.468 51 Q N 0.906 120.560 119.800 -0.242 0.000 2.084 51 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 51 Q C 1.749 177.414 176.000 -0.558 0.000 0.978 51 Q CA 1.907 57.564 55.803 -0.244 0.000 0.844 51 Q CB -0.346 28.326 28.738 -0.111 0.000 0.898 51 Q HN 0.389 nan 8.270 nan 0.000 0.426 52 N N -1.251 116.881 118.700 -0.947 0.000 2.094 52 N HA -0.172 4.567 4.740 -0.002 0.000 0.191 52 N C 1.523 176.791 175.510 -0.402 0.000 1.023 52 N CA 1.167 53.706 53.050 -0.852 0.000 0.857 52 N CB -0.054 38.129 38.487 -0.507 0.000 1.013 52 N HN 0.285 nan 8.380 nan 0.000 0.426 53 L N -0.060 120.947 121.223 -0.361 0.000 2.072 53 L HA -0.073 4.266 4.340 -0.002 0.000 0.205 53 L C 2.315 179.099 176.870 -0.144 0.000 1.079 53 L CA 0.451 55.102 54.840 -0.315 0.000 0.752 53 L CB -0.332 41.586 42.059 -0.235 0.000 0.906 53 L HN 0.079 nan 8.230 nan 0.000 0.436 54 V N 0.062 119.880 119.914 -0.160 0.000 2.295 54 V HA -0.291 3.828 4.120 -0.002 0.000 0.246 54 V C 2.027 178.140 176.094 0.033 0.000 1.049 54 V CA 1.986 64.296 62.300 0.017 0.000 1.024 54 V CB -0.489 31.314 31.823 -0.034 0.000 0.648 54 V HN 0.448 nan 8.190 nan 0.000 0.447 55 D N -0.746 119.633 120.400 -0.035 0.000 2.194 55 D HA -0.069 4.570 4.640 -0.002 0.000 0.204 55 D C 1.802 178.101 176.300 -0.002 0.000 0.964 55 D CA 1.501 55.515 54.000 0.023 0.000 0.846 55 D CB -0.149 40.725 40.800 0.122 0.000 0.962 55 D HN 0.527 nan 8.370 nan 0.000 0.490 56 c N 0.259 118.791 118.600 -0.115 0.000 3.070 56 c HA 0.175 4.744 4.570 -0.002 0.000 0.280 56 c C 1.897 175.792 174.090 -0.326 0.000 1.264 56 c CA -0.247 55.991 56.329 -0.151 0.000 1.690 56 c CB -0.674 41.805 42.510 -0.052 0.000 2.049 56 c HN 0.231 nan 8.230 nan 0.000 0.636 57 S N 0.670 116.114 115.700 -0.426 0.000 2.622 57 S HA 0.222 4.691 4.470 -0.002 0.000 0.236 57 S C 1.491 176.008 174.600 -0.137 0.000 0.956 57 S CA 0.581 58.582 58.200 -0.332 0.000 0.971 57 S CB -0.264 62.720 63.200 -0.361 0.000 0.782 57 S HN 0.546 nan 8.310 nan 0.000 0.468 58 G N 3.041 111.786 108.800 -0.092 0.000 2.422 58 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.218 58 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.218 58 G C -0.729 174.114 174.900 -0.094 0.000 1.146 58 G CA 0.522 45.571 45.100 -0.085 0.000 0.769 58 G HN 0.546 nan 8.290 nan 0.000 0.547 59 P HA -0.015 nan 4.420 nan 0.000 0.222 59 P C 1.458 178.691 177.300 -0.111 0.000 1.147 59 P CA 0.865 63.932 63.100 -0.054 0.000 0.790 59 P CB 0.139 31.841 31.700 0.003 0.000 0.780 60 Q N -1.671 118.055 119.800 -0.123 0.000 2.451 60 Q HA 0.259 4.598 4.340 -0.002 0.000 0.206 60 Q C 1.425 177.072 176.000 -0.587 0.000 0.947 60 Q CA 1.016 56.682 55.803 -0.228 0.000 0.937 60 Q CB -0.463 28.236 28.738 -0.064 0.000 1.025 60 Q HN 0.251 nan 8.270 nan 0.000 0.511 61 G N -0.773 107.750 108.800 -0.460 0.000 2.192 61 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.193 61 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.193 61 G C -0.089 174.626 174.900 -0.308 0.000 0.999 61 G CA -0.455 44.315 45.100 -0.549 0.000 0.659 61 G HN 0.210 nan 8.290 nan 0.000 0.503 62 N N 0.899 119.426 118.700 -0.288 0.000 2.503 62 N HA 0.443 5.182 4.740 -0.002 0.000 0.267 62 N C 0.315 175.676 175.510 -0.248 0.000 1.214 62 N CA 0.165 52.973 53.050 -0.403 0.000 0.959 62 N CB 0.829 38.925 38.487 -0.652 0.000 1.142 62 N HN 0.468 nan 8.380 nan 0.000 0.455 63 E N 0.396 120.456 120.200 -0.233 0.000 3.167 63 E HA 0.246 4.595 4.350 -0.002 0.000 0.210 63 E C 1.000 177.649 176.600 0.081 0.000 1.004 63 E CA -0.524 55.839 56.400 -0.062 0.000 1.256 63 E CB 0.088 29.752 29.700 -0.060 0.000 1.193 63 E HN 0.816 nan 8.360 nan 0.000 0.448 64 G N 1.005 109.935 108.800 0.217 0.000 2.690 64 G HA2 -0.445 3.514 3.960 -0.002 0.000 0.334 64 G HA3 -0.445 3.514 3.960 -0.002 0.000 0.334 64 G C 1.169 176.317 174.900 0.413 0.000 1.250 64 G CA 0.634 45.947 45.100 0.353 0.000 0.994 64 G HN 0.494 nan 8.290 nan 0.000 0.549 65 c N 1.589 120.328 118.600 0.232 0.000 2.576 65 c HA 0.260 4.829 4.570 -0.002 0.000 0.267 65 c C 1.927 176.126 174.090 0.183 0.000 1.364 65 c CA 0.626 57.076 56.329 0.203 0.000 1.723 65 c CB -1.280 41.300 42.510 0.117 0.000 1.778 65 c HN 0.541 nan 8.230 nan 0.000 0.572 66 N N 0.740 119.540 118.700 0.166 0.000 2.214 66 N HA 0.287 5.025 4.740 -0.002 0.000 0.214 66 N C 0.633 176.198 175.510 0.093 0.000 1.132 66 N CA 0.745 53.857 53.050 0.102 0.000 0.856 66 N CB 0.822 39.341 38.487 0.052 0.000 1.020 66 N HN 0.604 nan 8.380 nan 0.000 0.509 67 G N -1.197 107.711 108.800 0.180 0.000 2.392 67 G HA2 0.354 4.313 3.960 -0.002 0.000 0.677 67 G HA3 0.354 4.313 3.960 -0.002 0.000 0.677 67 G C -0.573 174.051 174.900 -0.460 0.000 1.334 67 G CA -0.527 44.593 45.100 0.033 0.000 0.961 67 G HN 0.446 nan 8.290 nan 0.000 0.616 68 G N -1.500 106.797 108.800 -0.839 0.000 2.321 68 G HA2 0.646 4.605 3.960 -0.002 0.000 0.296 68 G HA3 0.646 4.605 3.960 -0.002 0.000 0.296 68 G C -1.789 172.636 174.900 -0.792 0.000 1.287 68 G CA -0.339 43.995 45.100 -1.277 0.000 0.846 68 G HN 1.295 nan 8.290 nan 0.000 0.508 69 L N 0.238 121.049 121.223 -0.687 0.000 2.401 69 L HA 0.383 4.722 4.340 -0.002 0.000 0.266 69 L C 1.111 177.739 176.870 -0.404 0.000 0.991 69 L CA -1.027 53.485 54.840 -0.547 0.000 0.818 69 L CB 2.274 43.732 42.059 -1.001 0.000 1.321 69 L HN 0.646 nan 8.230 nan 0.000 0.413 70 M N 0.392 119.788 119.600 -0.340 0.000 2.159 70 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 70 M C 1.250 177.035 176.300 -0.859 0.000 1.063 70 M CA 1.556 56.543 55.300 -0.521 0.000 1.110 70 M CB -0.400 31.943 32.600 -0.429 0.000 1.374 70 M HN 0.509 nan 8.290 nan 0.000 0.411 71 D N -1.057 118.946 120.400 -0.661 0.000 2.178 71 D HA -0.140 4.498 4.640 -0.002 0.000 0.201 71 D C 1.913 177.930 176.300 -0.472 0.000 0.980 71 D CA 1.218 54.750 54.000 -0.781 0.000 0.842 71 D CB -0.221 40.038 40.800 -0.902 0.000 0.948 71 D HN 0.324 nan 8.370 nan 0.000 0.472 72 Y N 0.983 121.059 120.300 -0.374 0.000 2.242 72 Y HA 0.039 4.588 4.550 -0.002 0.000 0.291 72 Y C 2.426 178.250 175.900 -0.128 0.000 1.137 72 Y CA 0.241 58.209 58.100 -0.221 0.000 1.181 72 Y CB -1.055 37.244 38.460 -0.267 0.000 0.989 72 Y HN -0.080 nan 8.280 nan 0.000 0.527 73 A N -0.391 122.412 122.820 -0.028 0.000 1.930 73 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 73 A C 1.933 179.590 177.584 0.120 0.000 1.175 73 A CA 1.258 53.321 52.037 0.042 0.000 0.627 73 A CB -1.091 17.897 19.000 -0.019 0.000 0.815 73 A HN 0.291 nan 8.150 nan 0.000 0.443 74 F N -0.184 119.808 119.950 0.069 0.000 2.186 74 F HA -0.084 4.441 4.527 -0.004 0.000 0.299 74 F C 2.489 178.391 175.800 0.169 0.000 1.090 74 F CA 1.330 59.389 58.000 0.097 0.000 1.307 74 F CB -0.973 38.055 39.000 0.047 0.000 1.019 74 F HN 0.296 nan 8.300 nan 0.000 0.489 75 Q N -0.248 119.749 119.800 0.328 0.000 2.079 75 Q HA -0.246 4.093 4.340 -0.002 0.000 0.200 75 Q C 2.206 178.332 176.000 0.210 0.000 0.974 75 Q CA 1.757 57.748 55.803 0.313 0.000 0.840 75 Q CB -0.943 27.967 28.738 0.287 0.000 0.898 75 Q HN 0.522 nan 8.270 nan 0.000 0.430 76 Y N -0.449 119.904 120.300 0.088 0.000 2.128 76 Y HA -0.192 4.357 4.550 -0.002 0.000 0.284 76 Y C 1.855 177.767 175.900 0.021 0.000 1.154 76 Y CA 1.805 59.923 58.100 0.031 0.000 1.149 76 Y CB -0.368 38.099 38.460 0.012 0.000 0.976 76 Y HN -0.008 nan 8.280 nan 0.000 0.505 77 V N 1.213 121.153 119.914 0.043 0.000 2.469 77 V HA -0.343 3.776 4.120 -0.002 0.000 0.251 77 V C 2.446 178.464 176.094 -0.127 0.000 1.064 77 V CA 2.350 64.597 62.300 -0.087 0.000 1.066 77 V CB -0.794 31.111 31.823 0.136 0.000 0.667 77 V HN 0.589 nan 8.190 nan 0.000 0.461 78 Q N -0.464 119.322 119.800 -0.024 0.000 2.096 78 Q HA -0.197 4.142 4.340 -0.002 0.000 0.197 78 Q C 1.893 177.849 176.000 -0.074 0.000 0.964 78 Q CA 1.615 57.409 55.803 -0.015 0.000 0.838 78 Q CB -0.041 28.735 28.738 0.063 0.000 0.906 78 Q HN 0.575 nan 8.270 nan 0.000 0.444 79 D N 0.292 120.631 120.400 -0.102 0.000 2.178 79 D HA -0.124 4.515 4.640 -0.002 0.000 0.202 79 D C 1.398 177.575 176.300 -0.205 0.000 0.974 79 D CA 1.044 54.974 54.000 -0.116 0.000 0.841 79 D CB -0.211 40.538 40.800 -0.083 0.000 0.953 79 D HN 0.272 nan 8.370 nan 0.000 0.478 80 N N -0.424 118.032 118.700 -0.406 0.000 2.424 80 N HA -0.009 4.730 4.740 -0.002 0.000 0.178 80 N C 1.058 176.394 175.510 -0.291 0.000 1.060 80 N CA 1.141 53.894 53.050 -0.496 0.000 0.901 80 N CB 0.297 38.119 38.487 -1.109 0.000 0.979 80 N HN 0.117 nan 8.380 nan 0.000 0.451 81 G N -1.608 107.073 108.800 -0.199 0.000 2.153 81 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.252 81 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.252 81 G C 0.314 175.200 174.900 -0.023 0.000 0.994 81 G CA 0.478 45.533 45.100 -0.076 0.000 0.698 81 G HN 0.854 nan 8.290 nan 0.000 0.521 82 G N -1.873 106.875 108.800 -0.087 0.000 2.316 82 G HA2 0.620 4.578 3.960 -0.002 0.000 0.296 82 G HA3 0.620 4.578 3.960 -0.002 0.000 0.296 82 G C -1.917 173.000 174.900 0.029 0.000 1.399 82 G CA 0.003 45.137 45.100 0.057 0.000 0.833 82 G HN 1.512 nan 8.290 nan 0.000 0.565 83 L N 0.469 121.825 121.223 0.222 0.000 2.526 83 L HA 0.612 4.951 4.340 -0.002 0.000 0.263 83 L C -1.092 175.976 176.870 0.330 0.000 0.943 83 L CA -0.693 54.308 54.840 0.267 0.000 0.859 83 L CB 2.086 44.248 42.059 0.172 0.000 1.313 83 L HN 0.590 nan 8.230 nan 0.000 0.406 84 D N 1.516 122.159 120.400 0.406 0.000 2.358 84 D HA 0.376 5.015 4.640 -0.002 0.000 0.244 84 D C 0.017 176.437 176.300 0.200 0.000 1.163 84 D CA 0.093 54.286 54.000 0.321 0.000 0.945 84 D CB 1.251 42.293 40.800 0.403 0.000 1.152 84 D HN 0.653 nan 8.370 nan 0.000 0.451 85 S N 0.011 115.814 115.700 0.172 0.000 2.645 85 S HA 0.119 4.588 4.470 -0.002 0.000 0.266 85 S C 1.053 175.707 174.600 0.091 0.000 1.258 85 S CA -0.651 57.615 58.200 0.110 0.000 0.990 85 S CB 1.562 64.825 63.200 0.105 0.000 0.967 85 S HN 0.341 nan 8.310 nan 0.000 0.556 86 E N 0.762 120.994 120.200 0.054 0.000 2.051 86 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 86 E C 1.922 178.559 176.600 0.062 0.000 0.991 86 E CA 1.035 57.464 56.400 0.049 0.000 0.799 86 E CB -0.331 29.389 29.700 0.032 0.000 0.748 86 E HN 0.782 nan 8.360 nan 0.000 0.449 87 E N 0.494 120.718 120.200 0.041 0.000 2.097 87 E HA -0.173 4.176 4.350 -0.002 0.000 0.196 87 E C 2.010 178.589 176.600 -0.036 0.000 1.000 87 E CA 1.666 58.073 56.400 0.012 0.000 0.804 87 E CB -0.013 29.694 29.700 0.011 0.000 0.740 87 E HN 0.168 nan 8.360 nan 0.000 0.454 88 S N -1.168 114.499 115.700 -0.056 0.000 2.528 88 S HA -0.085 4.384 4.470 -0.002 0.000 0.219 88 S C 0.395 174.954 174.600 -0.068 0.000 0.985 88 S CA -0.046 58.026 58.200 -0.214 0.000 0.914 88 S CB 0.227 63.221 63.200 -0.343 0.000 0.776 88 S HN 0.268 nan 8.310 nan 0.000 0.526 89 Y N 1.726 121.983 120.300 -0.071 0.000 2.517 89 Y HA 0.483 5.031 4.550 -0.002 0.000 0.328 89 Y C -3.205 172.696 175.900 0.003 0.000 1.130 89 Y CA -3.158 54.927 58.100 -0.026 0.000 1.280 89 Y CB 0.675 39.149 38.460 0.023 0.000 1.101 89 Y HN 0.072 nan 8.280 nan 0.000 0.610 90 P HA 0.002 nan 4.420 nan 0.000 0.269 90 P C -0.941 176.478 177.300 0.198 0.000 1.215 90 P CA 0.299 63.500 63.100 0.168 0.000 0.780 90 P CB 0.555 32.313 31.700 0.097 0.000 0.898 91 Y N 2.212 122.540 120.300 0.047 0.000 2.359 91 Y HA 0.087 4.637 4.550 0.000 0.000 0.334 91 Y C 1.216 177.148 175.900 0.053 0.000 1.058 91 Y CA 0.449 58.569 58.100 0.033 0.000 1.244 91 Y CB 0.561 39.053 38.460 0.053 0.000 1.187 91 Y HN 0.377 nan 8.280 nan 0.000 0.510 92 E N 4.450 124.344 120.200 -0.510 0.000 2.511 92 E HA 0.200 4.549 4.350 -0.002 0.000 0.209 92 E C 1.068 177.353 176.600 -0.525 0.000 0.986 92 E CA 0.578 56.751 56.400 -0.378 0.000 0.974 92 E CB 0.331 29.926 29.700 -0.175 0.000 1.030 92 E HN 0.797 nan 8.360 nan 0.000 0.490 93 A N 0.838 122.998 122.820 -1.101 0.000 2.860 93 A HA -0.188 4.131 4.320 -0.002 0.000 0.267 93 A C 0.618 178.060 177.584 -0.236 0.000 1.421 93 A CA 1.623 53.288 52.037 -0.619 0.000 0.831 93 A CB -2.103 16.757 19.000 -0.233 0.000 1.041 93 A HN 0.221 nan 8.150 nan 0.000 0.623 94 T N -0.868 113.552 114.554 -0.223 0.000 2.853 94 T HA 0.501 4.850 4.350 -0.002 0.000 0.311 94 T C -1.056 173.613 174.700 -0.051 0.000 1.307 94 T CA -0.019 62.029 62.100 -0.087 0.000 1.019 94 T CB 1.085 69.912 68.868 -0.068 0.000 1.264 94 T HN 0.453 nan 8.240 nan 0.000 0.497 95 E N 2.720 122.918 120.200 -0.003 0.000 2.259 95 E HA 0.434 4.783 4.350 -0.002 0.000 0.281 95 E C -0.136 176.477 176.600 0.021 0.000 1.037 95 E CA -0.370 56.043 56.400 0.022 0.000 0.854 95 E CB 1.349 31.074 29.700 0.041 0.000 1.051 95 E HN 0.528 nan 8.360 nan 0.000 0.409 96 E N 1.064 121.287 120.200 0.037 0.000 2.476 96 E HA 0.302 4.651 4.350 -0.002 0.000 0.246 96 E C -0.690 175.947 176.600 0.062 0.000 0.872 96 E CA -0.973 55.454 56.400 0.044 0.000 0.867 96 E CB 1.027 30.758 29.700 0.051 0.000 1.533 96 E HN 0.492 nan 8.360 nan 0.000 0.399 97 S N -0.373 115.364 115.700 0.062 0.000 2.565 97 S HA 0.160 4.629 4.470 -0.002 0.000 0.274 97 S C 0.273 174.942 174.600 0.115 0.000 1.309 97 S CA -0.962 57.280 58.200 0.069 0.000 1.043 97 S CB 0.874 64.102 63.200 0.047 0.000 0.939 97 S HN 0.641 nan 8.310 nan 0.000 0.504 98 c N 4.008 122.686 118.600 0.131 0.000 2.648 98 c HA 0.269 4.838 4.570 -0.002 0.000 0.406 98 c C 0.817 175.029 174.090 0.203 0.000 1.406 98 c CA -0.159 56.293 56.329 0.206 0.000 1.610 98 c CB -1.741 40.879 42.510 0.182 0.000 2.451 98 c HN 0.978 nan 8.230 nan 0.000 0.608 99 K N 5.051 125.595 120.400 0.241 0.000 2.861 99 K HA 0.086 4.405 4.320 -0.002 0.000 0.210 99 K C -0.435 176.215 176.600 0.083 0.000 1.112 99 K CA -0.319 55.979 56.287 0.017 0.000 1.076 99 K CB 0.235 32.566 32.500 -0.282 0.000 0.853 99 K HN 0.782 nan 8.250 nan 0.000 0.463 100 Y N 2.178 122.636 120.300 0.264 0.000 2.632 100 Y HA 0.014 4.562 4.550 -0.003 0.000 0.329 100 Y C -0.264 175.744 175.900 0.181 0.000 1.174 100 Y CA -0.145 58.145 58.100 0.316 0.000 1.469 100 Y CB 0.270 38.920 38.460 0.317 0.000 1.242 100 Y HN 0.096 nan 8.280 nan 0.000 0.540 101 N N 8.850 127.277 118.700 -0.454 0.000 2.524 101 N HA 0.324 5.063 4.740 -0.002 0.000 0.261 101 N C -2.195 172.919 175.510 -0.660 0.000 0.998 101 N CA -2.609 50.201 53.050 -0.399 0.000 0.915 101 N CB 1.714 40.200 38.487 -0.002 0.000 1.187 101 N HN 0.354 nan 8.380 nan 0.000 0.507 102 P HA -0.187 nan 4.420 nan 0.000 0.220 102 P C 1.012 178.190 177.300 -0.203 0.000 1.144 102 P CA 0.973 63.846 63.100 -0.377 0.000 0.800 102 P CB 0.597 32.230 31.700 -0.111 0.000 0.772 103 K N -0.700 119.547 120.400 -0.255 0.000 2.209 103 K HA -0.138 4.181 4.320 -0.002 0.000 0.204 103 K C 1.087 177.410 176.600 -0.461 0.000 1.048 103 K CA 1.198 57.263 56.287 -0.371 0.000 0.940 103 K CB -0.174 32.012 32.500 -0.524 0.000 0.729 103 K HN 0.233 nan 8.250 nan 0.000 0.451 104 Y N -0.126 120.125 120.300 -0.082 0.000 2.555 104 Y HA 0.155 4.705 4.550 -0.000 0.000 0.259 104 Y C 0.573 176.490 175.900 0.028 0.000 1.179 104 Y CA -0.382 57.705 58.100 -0.020 0.000 1.230 104 Y CB 0.609 39.063 38.460 -0.010 0.000 1.146 104 Y HN -0.159 nan 8.280 nan 0.000 0.526 105 S N 1.174 116.946 115.700 0.120 0.000 2.498 105 S HA 0.201 4.670 4.470 -0.002 0.000 0.281 105 S C 0.913 175.593 174.600 0.133 0.000 1.265 105 S CA -0.082 58.229 58.200 0.186 0.000 1.071 105 S CB 0.473 63.809 63.200 0.227 0.000 0.894 105 S HN 0.330 nan 8.310 nan 0.000 0.491 106 V N 2.338 122.336 119.914 0.139 0.000 3.346 106 V HA 0.779 4.898 4.120 -0.002 0.000 0.309 106 V C 0.224 176.368 176.094 0.083 0.000 1.457 106 V CA 0.259 62.618 62.300 0.098 0.000 1.069 106 V CB -0.597 31.284 31.823 0.097 0.000 0.944 106 V HN 0.919 nan 8.190 nan 0.000 0.449 107 A N 0.520 123.397 122.820 0.096 0.000 2.556 107 A HA 0.890 5.209 4.320 -0.002 0.000 0.294 107 A C -1.287 176.339 177.584 0.071 0.000 1.091 107 A CA -0.607 51.475 52.037 0.076 0.000 0.704 107 A CB 2.109 21.159 19.000 0.083 0.000 1.300 107 A HN 0.229 nan 8.150 nan 0.000 0.406 108 N N 0.146 118.875 118.700 0.048 0.000 2.446 108 N HA 0.510 5.249 4.740 -0.002 0.000 0.272 108 N C -2.376 173.149 175.510 0.026 0.000 1.127 108 N CA -0.190 52.880 53.050 0.034 0.000 0.896 108 N CB 2.410 40.910 38.487 0.022 0.000 1.658 108 N HN 0.918 nan 8.380 nan 0.000 0.483 109 D N -1.029 119.389 120.400 0.030 0.000 2.575 109 D HA 0.378 5.017 4.640 -0.002 0.000 0.236 109 D C -0.122 176.190 176.300 0.021 0.000 1.075 109 D CA -0.359 53.655 54.000 0.023 0.000 0.860 109 D CB 1.447 42.270 40.800 0.040 0.000 1.475 109 D HN 0.178 nan 8.370 nan 0.000 0.474 110 T N 0.166 114.721 114.554 0.000 0.000 3.086 110 T HA 0.543 4.892 4.350 -0.002 0.000 0.250 110 T C 0.470 175.164 174.700 -0.010 0.000 1.074 110 T CA 0.576 62.671 62.100 -0.009 0.000 0.988 110 T CB -0.424 68.427 68.868 -0.027 0.000 0.988 110 T HN 0.796 nan 8.240 nan 0.000 0.530 111 G N 1.048 109.864 108.800 0.028 0.000 2.302 111 G HA2 0.338 4.297 3.960 -0.002 0.000 0.264 111 G HA3 0.338 4.297 3.960 -0.002 0.000 0.264 111 G C -1.842 173.115 174.900 0.094 0.000 1.335 111 G CA -0.443 44.670 45.100 0.021 0.000 0.982 111 G HN 0.389 nan 8.290 nan 0.000 0.473 112 F N -2.219 117.721 119.950 -0.016 0.000 2.686 112 F HA 0.851 5.378 4.527 -0.001 0.000 0.311 112 F C -0.938 174.853 175.800 -0.016 0.000 1.128 112 F CA -1.513 56.450 58.000 -0.060 0.000 0.946 112 F CB 1.644 40.684 39.000 0.066 0.000 1.336 112 F HN 0.583 nan 8.300 nan 0.000 0.457 113 V N 1.547 121.557 119.914 0.160 0.000 2.531 113 V HA 0.356 4.475 4.120 -0.002 0.000 0.301 113 V C -1.237 174.971 176.094 0.189 0.000 1.034 113 V CA -0.627 61.724 62.300 0.086 0.000 0.865 113 V CB 1.633 33.465 31.823 0.015 0.000 0.995 113 V HN 0.721 nan 8.190 nan 0.000 0.424 114 D N 4.373 124.885 120.400 0.187 0.000 2.225 114 D HA 0.487 5.126 4.640 -0.002 0.000 0.248 114 D C -0.083 176.272 176.300 0.093 0.000 1.096 114 D CA 0.033 54.133 54.000 0.167 0.000 0.863 114 D CB 2.081 42.986 40.800 0.176 0.000 1.156 114 D HN 0.330 nan 8.370 nan 0.000 0.450 115 I N 3.072 123.689 120.570 0.079 0.000 2.472 115 I HA 0.176 4.345 4.170 -0.002 0.000 0.290 115 I C -1.781 174.361 176.117 0.042 0.000 1.016 115 I CA -1.688 59.644 61.300 0.054 0.000 1.348 115 I CB 0.725 38.756 38.000 0.052 0.000 1.417 115 I HN 0.081 nan 8.210 nan 0.000 0.521 116 P HA 0.034 nan 4.420 nan 0.000 0.269 116 P C -0.839 176.473 177.300 0.021 0.000 1.215 116 P CA -0.374 62.740 63.100 0.024 0.000 0.780 116 P CB 0.324 32.035 31.700 0.018 0.000 0.898 117 K N 2.654 123.064 120.400 0.016 0.000 2.715 117 K HA 0.060 4.379 4.320 -0.002 0.000 0.248 117 K C -0.166 176.439 176.600 0.009 0.000 1.276 117 K CA 0.247 56.542 56.287 0.013 0.000 1.209 117 K CB -0.606 31.900 32.500 0.010 0.000 1.509 117 K HN 0.546 nan 8.250 nan 0.000 0.261 118 Q N -0.423 119.382 119.800 0.008 0.000 2.345 118 Q HA 0.237 4.576 4.340 -0.002 0.000 0.275 118 Q C 0.005 176.004 176.000 -0.001 0.000 1.063 118 Q CA -0.630 55.175 55.803 0.003 0.000 0.819 118 Q CB 1.840 30.579 28.738 0.002 0.000 1.356 118 Q HN 0.137 nan 8.270 nan 0.000 0.418 119 E N 1.239 121.435 120.200 -0.007 0.000 2.268 119 E HA -0.213 4.136 4.350 -0.002 0.000 0.195 119 E C 1.410 177.985 176.600 -0.042 0.000 0.995 119 E CA 0.997 57.385 56.400 -0.020 0.000 0.836 119 E CB 0.230 29.918 29.700 -0.019 0.000 0.763 119 E HN 0.485 nan 8.360 nan 0.000 0.491 120 K N 1.208 121.588 120.400 -0.033 0.000 2.025 120 K HA -0.117 4.202 4.320 -0.002 0.000 0.207 120 K C 2.149 178.732 176.600 -0.028 0.000 1.049 120 K CA 1.276 57.539 56.287 -0.040 0.000 0.933 120 K CB -0.109 32.377 32.500 -0.024 0.000 0.714 120 K HN 0.058 nan 8.250 nan 0.000 0.438 121 A N 1.286 124.101 122.820 -0.009 0.000 1.930 121 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 121 A C 2.056 179.648 177.584 0.013 0.000 1.175 121 A CA 1.213 53.253 52.037 0.006 0.000 0.627 121 A CB -0.579 18.429 19.000 0.012 0.000 0.815 121 A HN 0.421 nan 8.150 nan 0.000 0.443 122 L N -0.615 120.612 121.223 0.006 0.000 2.046 122 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 122 L C 2.432 179.313 176.870 0.018 0.000 1.077 122 L CA 2.544 57.397 54.840 0.021 0.000 0.747 122 L CB -0.508 41.562 42.059 0.017 0.000 0.896 122 L HN 0.527 nan 8.230 nan 0.000 0.432 123 M N -0.941 118.627 119.600 -0.054 0.000 2.108 123 M HA -0.257 4.221 4.480 -0.002 0.000 0.261 123 M C 2.339 178.644 176.300 0.008 0.000 1.066 123 M CA 1.903 57.115 55.300 -0.147 0.000 1.107 123 M CB -0.271 32.142 32.600 -0.311 0.000 1.356 123 M HN 0.237 nan 8.290 nan 0.000 0.406 124 K N 0.084 120.498 120.400 0.022 0.000 2.057 124 K HA -0.143 4.176 4.320 -0.002 0.000 0.207 124 K C 1.826 178.491 176.600 0.109 0.000 1.049 124 K CA 1.511 57.839 56.287 0.068 0.000 0.931 124 K CB -0.200 32.325 32.500 0.043 0.000 0.714 124 K HN 0.478 nan 8.250 nan 0.000 0.440 125 A N 0.701 123.577 122.820 0.094 0.000 1.877 125 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 125 A C 2.283 179.962 177.584 0.159 0.000 1.186 125 A CA 1.541 53.638 52.037 0.100 0.000 0.620 125 A CB -0.621 18.423 19.000 0.073 0.000 0.822 125 A HN 0.150 nan 8.150 nan 0.000 0.443 126 V N -0.177 119.867 119.914 0.217 0.000 2.407 126 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 126 V C 2.982 179.395 176.094 0.532 0.000 1.055 126 V CA 1.905 64.422 62.300 0.363 0.000 1.049 126 V CB -1.091 30.978 31.823 0.411 0.000 0.662 126 V HN 0.608 nan 8.190 nan 0.000 0.455 127 A N 0.184 123.260 122.820 0.427 0.000 2.066 127 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 127 A C 2.345 180.149 177.584 0.367 0.000 1.157 127 A CA 2.158 54.412 52.037 0.362 0.000 0.670 127 A CB -0.469 18.709 19.000 0.296 0.000 0.804 127 A HN 0.646 nan 8.150 nan 0.000 0.453 128 T N -5.429 109.304 114.554 0.298 0.000 2.978 128 T HA 0.189 4.538 4.350 -0.002 0.000 0.248 128 T C 1.471 176.261 174.700 0.151 0.000 1.018 128 T CA 0.919 63.155 62.100 0.226 0.000 1.026 128 T CB 0.068 69.018 68.868 0.137 0.000 1.032 128 T HN -0.016 nan 8.240 nan 0.000 0.485 129 V N 1.115 121.077 119.914 0.079 0.000 2.492 129 V HA 0.599 4.718 4.120 -0.002 0.000 0.241 129 V C 1.660 177.580 176.094 -0.290 0.000 1.041 129 V CA 1.242 63.512 62.300 -0.049 0.000 1.057 129 V CB -0.289 31.518 31.823 -0.027 0.000 0.711 129 V HN 0.996 nan 8.190 nan 0.000 0.468 130 G N -0.564 107.945 108.800 -0.484 0.000 2.302 130 G HA2 0.046 4.005 3.960 -0.002 0.000 0.276 130 G HA3 0.046 4.005 3.960 -0.002 0.000 0.276 130 G C -3.240 171.274 174.900 -0.642 0.000 1.316 130 G CA -0.791 43.542 45.100 -1.278 0.000 0.988 130 G HN 0.111 nan 8.290 nan 0.000 0.479 131 P HA 0.390 nan 4.420 nan 0.000 0.264 131 P C -0.183 177.105 177.300 -0.021 0.000 1.183 131 P CA 0.108 63.152 63.100 -0.094 0.000 0.763 131 P CB 0.400 32.087 31.700 -0.021 0.000 0.807 132 I N 1.720 122.321 120.570 0.052 0.000 2.474 132 I HA 0.194 4.363 4.170 -0.002 0.000 0.294 132 I C 0.385 176.554 176.117 0.088 0.000 1.005 132 I CA -0.506 60.835 61.300 0.069 0.000 1.113 132 I CB 1.641 39.689 38.000 0.080 0.000 1.289 132 I HN 0.183 nan 8.210 nan 0.000 0.436 133 S N 5.156 120.930 115.700 0.123 0.000 2.528 133 S HA 0.519 4.988 4.470 -0.002 0.000 0.277 133 S C 0.068 174.709 174.600 0.068 0.000 1.297 133 S CA -0.508 57.759 58.200 0.112 0.000 1.052 133 S CB 0.980 64.292 63.200 0.187 0.000 0.917 133 S HN 0.505 nan 8.310 nan 0.000 0.492 134 V N -0.194 119.733 119.914 0.022 0.000 3.159 134 V HA 1.028 5.147 4.120 -0.002 0.000 0.308 134 V C -0.724 175.347 176.094 -0.039 0.000 1.190 134 V CA -1.316 60.985 62.300 0.001 0.000 1.037 134 V CB 1.607 33.434 31.823 0.007 0.000 1.060 134 V HN 0.890 nan 8.190 nan 0.000 0.437 135 A N 3.015 125.809 122.820 -0.042 0.000 2.343 135 A HA 0.960 5.279 4.320 -0.002 0.000 0.316 135 A C -0.501 177.046 177.584 -0.062 0.000 1.104 135 A CA -0.616 51.386 52.037 -0.060 0.000 0.768 135 A CB 1.121 20.093 19.000 -0.047 0.000 1.213 135 A HN 1.827 nan 8.150 nan 0.000 0.456 136 I N -1.408 119.109 120.570 -0.088 0.000 3.067 136 I HA 0.671 4.840 4.170 -0.002 0.000 0.312 136 I C -0.892 175.161 176.117 -0.105 0.000 1.073 136 I CA -0.932 60.308 61.300 -0.101 0.000 1.016 136 I CB 2.114 40.019 38.000 -0.157 0.000 1.227 136 I HN 0.459 nan 8.210 nan 0.000 0.456 137 D N 2.688 123.025 120.400 -0.104 0.000 2.411 137 D HA 0.491 5.130 4.640 -0.002 0.000 0.225 137 D C 0.376 176.570 176.300 -0.176 0.000 1.156 137 D CA -0.270 53.684 54.000 -0.077 0.000 0.874 137 D CB 1.409 42.218 40.800 0.014 0.000 1.034 137 D HN 0.704 nan 8.370 nan 0.000 0.502 138 A N 2.848 125.499 122.820 -0.283 0.000 2.348 138 A HA 0.351 4.670 4.320 -0.002 0.000 0.224 138 A C 1.438 178.864 177.584 -0.263 0.000 1.227 138 A CA 0.020 51.725 52.037 -0.555 0.000 0.885 138 A CB 0.197 18.832 19.000 -0.607 0.000 0.933 138 A HN 0.512 nan 8.150 nan 0.000 0.506 139 G N 0.293 108.950 108.800 -0.238 0.000 3.401 139 G HA2 0.429 4.388 3.960 -0.002 0.000 0.251 139 G HA3 0.429 4.388 3.960 -0.002 0.000 0.251 139 G C -0.387 174.167 174.900 -0.576 0.000 0.960 139 G CA -0.034 44.872 45.100 -0.324 0.000 1.900 139 G HN 0.588 nan 8.290 nan 0.000 0.645 140 H N -1.372 117.667 119.070 -0.051 0.000 2.894 140 H HA 0.247 4.801 4.556 -0.003 0.000 0.367 140 H C 0.634 175.920 175.328 -0.069 0.000 1.144 140 H CA -0.756 55.279 56.048 -0.023 0.000 1.180 140 H CB 2.050 31.829 29.762 0.028 0.000 1.758 140 H HN 0.157 nan 8.280 nan 0.000 0.541 141 E N 0.841 121.031 120.200 -0.018 0.000 2.118 141 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 141 E C 1.728 177.795 176.600 -0.890 0.000 0.992 141 E CA 1.745 57.965 56.400 -0.299 0.000 0.804 141 E CB 0.128 29.808 29.700 -0.033 0.000 0.741 141 E HN 0.665 nan 8.360 nan 0.000 0.458 142 S N 0.533 116.018 115.700 -0.357 0.000 2.400 142 S HA -0.211 4.258 4.470 -0.002 0.000 0.232 142 S C 1.839 176.452 174.600 0.022 0.000 1.025 142 S CA 0.906 59.016 58.200 -0.150 0.000 0.993 142 S CB -0.486 62.869 63.200 0.258 0.000 0.808 142 S HN 0.299 nan 8.310 nan 0.000 0.478 143 F N 1.561 121.437 119.950 -0.123 0.000 2.259 143 F HA 0.185 4.714 4.527 0.003 0.000 0.298 143 F C 1.793 177.439 175.800 -0.256 0.000 1.088 143 F CA 0.440 58.232 58.000 -0.347 0.000 1.358 143 F CB -0.303 38.475 39.000 -0.370 0.000 1.040 143 F HN 0.116 nan 8.300 nan 0.000 0.505 144 L N -0.150 120.944 121.223 -0.215 0.000 2.017 144 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 144 L C 1.630 178.419 176.870 -0.136 0.000 1.073 144 L CA 1.882 56.597 54.840 -0.208 0.000 0.745 144 L CB -1.384 40.549 42.059 -0.209 0.000 0.894 144 L HN 0.248 nan 8.230 nan 0.000 0.432 145 F N -3.316 116.667 119.950 0.055 0.000 2.713 145 F HA 0.245 4.770 4.527 -0.005 0.000 0.294 145 F C 0.499 176.317 175.800 0.030 0.000 1.152 145 F CA -1.651 56.366 58.000 0.030 0.000 1.385 145 F CB -2.037 36.982 39.000 0.033 0.000 0.981 145 F HN -0.105 nan 8.300 nan 0.000 0.514 146 Y N 2.247 122.538 120.300 -0.016 0.000 2.610 146 Y HA 0.232 4.776 4.550 -0.009 0.000 0.332 146 Y C 0.763 176.650 175.900 -0.022 0.000 1.201 146 Y CA -0.085 58.000 58.100 -0.026 0.000 1.465 146 Y CB 0.803 39.099 38.460 -0.272 0.000 1.283 146 Y HN 0.117 nan 8.280 nan 0.000 0.563 147 K N 3.018 122.955 120.400 -0.772 0.000 2.412 147 K HA 0.176 4.495 4.320 -0.002 0.000 0.201 147 K C -0.668 175.442 176.600 -0.817 0.000 1.275 147 K CA 0.713 56.641 56.287 -0.599 0.000 0.910 147 K CB 0.487 32.831 32.500 -0.260 0.000 1.346 147 K HN 0.842 nan 8.250 nan 0.000 0.490 148 E N -1.520 118.170 120.200 -0.850 0.000 2.442 148 E HA 0.501 4.850 4.350 -0.002 0.000 0.278 148 E C -0.292 176.235 176.600 -0.121 0.000 1.082 148 E CA -0.862 55.282 56.400 -0.427 0.000 0.861 148 E CB 1.054 30.645 29.700 -0.182 0.000 1.462 148 E HN 0.122 nan 8.360 nan 0.000 0.458 149 G N 0.054 108.897 108.800 0.073 0.000 2.725 149 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.220 149 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.220 149 G C -0.751 174.329 174.900 0.301 0.000 1.357 149 G CA -0.296 44.895 45.100 0.152 0.000 0.866 149 G HN 0.557 nan 8.290 nan 0.000 0.548 150 I N 0.549 121.263 120.570 0.241 0.000 2.325 150 I HA 0.360 4.529 4.170 -0.002 0.000 0.291 150 I C 0.276 176.584 176.117 0.318 0.000 1.019 150 I CA -0.508 60.944 61.300 0.253 0.000 1.302 150 I CB 1.240 39.336 38.000 0.161 0.000 1.401 150 I HN 0.556 nan 8.210 nan 0.000 0.485 151 Y N 8.021 128.441 120.300 0.200 0.000 2.402 151 Y HA 0.368 4.920 4.550 0.003 0.000 0.333 151 Y C -1.154 174.881 175.900 0.224 0.000 1.076 151 Y CA -0.295 57.916 58.100 0.184 0.000 1.299 151 Y CB 0.451 38.894 38.460 -0.028 0.000 1.197 151 Y HN 0.444 nan 8.280 nan 0.000 0.517 152 F N 6.349 125.954 119.950 -0.575 0.000 2.573 152 F HA 0.404 4.929 4.527 -0.003 0.000 0.316 152 F C -1.646 173.759 175.800 -0.659 0.000 1.148 152 F CA -0.754 56.953 58.000 -0.488 0.000 0.940 152 F CB 1.371 40.254 39.000 -0.197 0.000 1.214 152 F HN 0.488 nan 8.300 nan 0.000 0.448 153 E N 8.086 127.537 120.200 -1.249 0.000 2.235 153 E HA 0.502 4.851 4.350 -0.002 0.000 0.252 153 E C -2.430 173.640 176.600 -0.884 0.000 0.886 153 E CA -2.748 53.139 56.400 -0.855 0.000 0.767 153 E CB 1.735 31.055 29.700 -0.634 0.000 1.205 153 E HN 0.301 nan 8.360 nan 0.000 0.421 154 P HA -0.103 nan 4.420 nan 0.000 0.218 154 P C 0.002 177.128 177.300 -0.288 0.000 1.146 154 P CA 1.057 63.941 63.100 -0.359 0.000 0.813 154 P CB 0.357 32.005 31.700 -0.086 0.000 0.778 155 D N -2.065 118.141 120.400 -0.323 0.000 2.325 155 D HA 0.028 4.667 4.640 -0.002 0.000 0.225 155 D C 0.201 176.300 176.300 -0.335 0.000 1.096 155 D CA 0.037 53.888 54.000 -0.247 0.000 0.844 155 D CB -0.375 40.343 40.800 -0.136 0.000 0.925 155 D HN 0.128 nan 8.370 nan 0.000 0.513 156 C N 0.829 119.861 119.300 -0.445 0.000 2.676 156 C HA 0.240 4.699 4.460 -0.002 0.000 0.416 156 C C 1.003 175.921 174.990 -0.119 0.000 1.299 156 C CA -0.049 58.783 59.018 -0.310 0.000 2.048 156 C CB 0.278 27.834 27.740 -0.307 0.000 2.713 156 C HN 0.150 nan 8.230 nan 0.000 0.624 157 S N 2.050 117.740 115.700 -0.018 0.000 2.565 157 S HA 0.359 4.828 4.470 -0.002 0.000 0.290 157 S C 0.647 175.236 174.600 -0.018 0.000 1.150 157 S CA -0.450 57.745 58.200 -0.008 0.000 1.058 157 S CB 1.342 64.554 63.200 0.020 0.000 1.032 157 S HN 0.822 nan 8.310 nan 0.000 0.510 158 S N 2.247 117.937 115.700 -0.016 0.000 2.524 158 S HA 0.102 4.571 4.470 -0.002 0.000 0.215 158 S C 1.267 175.861 174.600 -0.010 0.000 0.986 158 S CA -0.148 58.044 58.200 -0.013 0.000 0.911 158 S CB 0.055 63.251 63.200 -0.007 0.000 0.805 158 S HN 0.862 nan 8.310 nan 0.000 0.501 159 E N 0.314 120.508 120.200 -0.009 0.000 2.399 159 E HA 0.146 4.495 4.350 -0.002 0.000 0.205 159 E C -0.762 175.830 176.600 -0.014 0.000 0.906 159 E CA 0.096 56.490 56.400 -0.010 0.000 0.998 159 E CB 0.131 29.827 29.700 -0.007 0.000 1.002 159 E HN 0.194 nan 8.360 nan 0.000 0.501 160 D N 1.519 121.911 120.400 -0.013 0.000 2.381 160 D HA 0.408 5.047 4.640 -0.002 0.000 0.235 160 D C -0.777 175.510 176.300 -0.022 0.000 1.068 160 D CA -0.255 53.734 54.000 -0.018 0.000 0.832 160 D CB 1.521 42.311 40.800 -0.016 0.000 1.101 160 D HN -0.017 nan 8.370 nan 0.000 0.515 161 M N 1.533 121.115 119.600 -0.029 0.000 2.393 161 M HA 0.199 4.678 4.480 -0.002 0.000 0.316 161 M C -0.038 176.246 176.300 -0.027 0.000 1.087 161 M CA -0.602 54.678 55.300 -0.033 0.000 0.937 161 M CB 2.103 34.682 32.600 -0.036 0.000 1.668 161 M HN 0.099 nan 8.290 nan 0.000 0.438 162 D N -0.830 119.557 120.400 -0.021 0.000 2.503 162 D HA 0.142 4.781 4.640 -0.002 0.000 0.218 162 D C -0.536 175.807 176.300 0.073 0.000 1.183 162 D CA 0.020 54.019 54.000 -0.001 0.000 0.827 162 D CB 0.134 40.909 40.800 -0.041 0.000 1.034 162 D HN 0.491 nan 8.370 nan 0.000 0.510 163 H N 0.006 119.034 119.070 -0.071 0.000 3.017 163 H HA 0.595 5.148 4.556 -0.006 0.000 0.340 163 H C -0.513 174.795 175.328 -0.033 0.000 1.014 163 H CA -0.825 55.190 56.048 -0.054 0.000 1.341 163 H CB 1.592 31.284 29.762 -0.117 0.000 1.739 163 H HN 0.031 nan 8.280 nan 0.000 0.506 164 G N 3.557 112.336 108.800 -0.035 0.000 2.370 164 G HA2 0.533 4.492 3.960 -0.002 0.000 0.272 164 G HA3 0.533 4.492 3.960 -0.002 0.000 0.272 164 G C -0.333 174.377 174.900 -0.317 0.000 1.208 164 G CA 0.225 45.254 45.100 -0.118 0.000 0.856 164 G HN 0.671 nan 8.290 nan 0.000 0.500 165 V N 0.465 120.235 119.914 -0.241 0.000 3.087 165 V HA 0.855 4.974 4.120 -0.002 0.000 0.311 165 V C -1.048 175.007 176.094 -0.065 0.000 1.333 165 V CA -1.334 60.841 62.300 -0.208 0.000 1.054 165 V CB 1.653 33.327 31.823 -0.248 0.000 1.123 165 V HN 0.683 nan 8.190 nan 0.000 0.473 166 L N 0.521 121.730 121.223 -0.024 0.000 2.406 166 L HA 0.752 5.091 4.340 -0.002 0.000 0.272 166 L C -0.825 176.074 176.870 0.049 0.000 0.980 166 L CA -0.328 54.528 54.840 0.027 0.000 0.831 166 L CB 1.882 43.967 42.059 0.042 0.000 1.253 166 L HN 0.619 nan 8.230 nan 0.000 0.406 167 V N 6.028 125.986 119.914 0.073 0.000 2.389 167 V HA 0.157 4.276 4.120 -0.002 0.000 0.264 167 V C 0.954 177.140 176.094 0.153 0.000 1.049 167 V CA 0.129 62.493 62.300 0.108 0.000 0.932 167 V CB 1.154 33.050 31.823 0.120 0.000 1.011 167 V HN 0.690 nan 8.190 nan 0.000 0.475 168 V N 2.174 122.185 119.914 0.161 0.000 3.621 168 V HA 0.780 4.899 4.120 -0.002 0.000 0.285 168 V C 0.736 176.992 176.094 0.270 0.000 1.346 168 V CA 0.902 63.342 62.300 0.235 0.000 1.104 168 V CB -0.226 31.694 31.823 0.161 0.000 0.913 168 V HN 0.979 nan 8.190 nan 0.000 0.432 169 G N -0.174 108.735 108.800 0.181 0.000 2.336 169 G HA2 0.513 4.472 3.960 -0.002 0.000 0.286 169 G HA3 0.513 4.472 3.960 -0.002 0.000 0.286 169 G C -1.485 173.500 174.900 0.143 0.000 1.269 169 G CA -0.096 45.030 45.100 0.044 0.000 0.873 169 G HN 1.108 nan 8.290 nan 0.000 0.494 170 Y N -2.602 117.701 120.300 0.005 0.000 2.713 170 Y HA 0.854 5.403 4.550 -0.001 0.000 0.335 170 Y C 0.170 176.079 175.900 0.015 0.000 1.222 170 Y CA -0.477 57.638 58.100 0.025 0.000 1.061 170 Y CB 1.007 39.495 38.460 0.046 0.000 1.314 170 Y HN 2.000 nan 8.280 nan 0.000 0.453 171 G N 0.267 109.220 108.800 0.256 0.000 2.428 171 G HA2 0.506 4.465 3.960 -0.002 0.000 0.305 171 G HA3 0.506 4.465 3.960 -0.002 0.000 0.305 171 G C -2.261 172.791 174.900 0.255 0.000 1.260 171 G CA -0.435 44.771 45.100 0.176 0.000 0.853 171 G HN 1.217 nan 8.290 nan 0.000 0.480 172 F N -0.744 119.240 119.950 0.057 0.000 2.577 172 F HA 0.827 5.356 4.527 0.002 0.000 0.318 172 F C -0.317 175.501 175.800 0.031 0.000 1.065 172 F CA -1.606 56.423 58.000 0.047 0.000 0.929 172 F CB 1.660 40.682 39.000 0.038 0.000 1.237 172 F HN 0.259 nan 8.300 nan 0.000 0.468 173 E N 1.381 121.602 120.200 0.034 0.000 2.257 173 E HA 0.142 4.491 4.350 -0.002 0.000 0.278 173 E C -0.355 176.228 176.600 -0.028 0.000 1.049 173 E CA 0.055 56.424 56.400 -0.052 0.000 0.876 173 E CB 1.568 31.284 29.700 0.027 0.000 1.035 173 E HN 0.760 nan 8.360 nan 0.000 0.419 174 S N 1.717 117.324 115.700 -0.154 0.000 2.663 174 S HA 0.036 4.505 4.470 -0.002 0.000 0.243 174 S C 0.513 175.095 174.600 -0.030 0.000 1.009 174 S CA -0.255 57.913 58.200 -0.053 0.000 0.988 174 S CB 0.344 63.461 63.200 -0.139 0.000 0.896 174 S HN 0.609 nan 8.310 nan 0.000 0.502 175 T N 0.000 114.534 114.554 -0.033 0.000 3.816 175 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 175 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 175 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 175 T HN 0.000 nan 8.240 nan 0.000 0.658