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 1vq9_1_L DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 2 S N 1.574 117.270 115.700 -0.006 0.000 2.693 2 S HA 0.529 4.999 4.470 -0.000 0.000 0.276 2 S C 1.379 175.973 174.600 -0.009 0.000 1.192 2 S CA -0.921 57.276 58.200 -0.005 0.000 0.994 2 S CB 1.794 64.994 63.200 -0.001 0.000 1.012 2 S HN 0.814 nan 8.310 nan 0.000 0.550 3 K N 1.000 121.395 120.400 -0.008 0.000 2.009 3 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 3 K C 2.030 178.618 176.600 -0.021 0.000 1.049 3 K CA 1.593 57.871 56.287 -0.015 0.000 0.929 3 K CB -0.365 32.131 32.500 -0.006 0.000 0.714 3 K HN 0.634 nan 8.250 nan 0.000 0.440 4 K N 0.601 121.000 120.400 -0.003 0.000 2.034 4 K HA -0.237 4.083 4.320 -0.000 0.000 0.214 4 K C 2.100 178.694 176.600 -0.009 0.000 1.051 4 K CA 1.996 58.289 56.287 0.010 0.000 0.931 4 K CB -0.170 32.347 32.500 0.029 0.000 0.715 4 K HN -0.040 nan 8.250 nan 0.000 0.446 5 K N 1.133 121.529 120.400 -0.008 0.000 2.442 5 K HA -0.102 4.218 4.320 -0.000 0.000 0.198 5 K C 1.388 177.969 176.600 -0.031 0.000 1.044 5 K CA 1.262 57.542 56.287 -0.011 0.000 0.948 5 K CB 0.079 32.575 32.500 -0.006 0.000 0.762 5 K HN 0.075 nan 8.250 nan 0.000 0.472 6 R N -0.652 119.818 120.500 -0.049 0.000 2.334 6 R HA 0.101 4.441 4.340 -0.000 0.000 0.216 6 R C 1.192 177.422 176.300 -0.118 0.000 0.905 6 R CA 0.029 56.090 56.100 -0.064 0.000 1.064 6 R CB 0.362 30.632 30.300 -0.050 0.000 1.046 6 R HN 0.202 nan 8.270 nan 0.000 0.508 7 Q N 0.517 120.199 119.800 -0.196 0.000 2.230 7 Q HA 0.013 4.353 4.340 -0.000 0.000 0.202 7 Q C 0.414 176.197 176.000 -0.361 0.000 0.963 7 Q CA 0.639 56.184 55.803 -0.429 0.000 0.866 7 Q CB 0.061 28.254 28.738 -0.909 0.000 0.931 7 Q HN 0.046 nan 8.270 nan 0.000 0.452 8 R N 0.808 121.214 120.500 -0.156 0.000 2.513 8 R HA 0.086 4.425 4.340 -0.000 0.000 0.333 8 R C 0.935 177.212 176.300 -0.038 0.000 0.925 8 R CA 1.112 57.190 56.100 -0.038 0.000 1.072 8 R CB -0.466 29.835 30.300 0.001 0.000 0.914 8 R HN 0.529 nan 8.270 nan 0.000 0.408 9 G N 1.111 109.906 108.800 -0.010 0.000 2.231 9 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.206 9 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.206 9 G C 0.834 175.725 174.900 -0.015 0.000 0.996 9 G CA 0.350 45.445 45.100 -0.009 0.000 0.645 9 G HN 0.588 nan 8.290 nan 0.000 0.498 10 S N 0.043 115.718 115.700 -0.041 0.000 2.446 10 S HA 0.200 4.670 4.470 -0.000 0.000 0.225 10 S C 1.638 176.255 174.600 0.029 0.000 1.016 10 S CA 1.498 59.678 58.200 -0.034 0.000 0.943 10 S CB 0.237 63.375 63.200 -0.103 0.000 0.786 10 S HN 1.597 nan 8.310 nan 0.000 0.508 11 R N 0.055 120.608 120.500 0.089 0.000 1.238 11 R HA -0.253 4.087 4.340 -0.000 0.000 0.031 11 R C 1.267 177.671 176.300 0.174 0.000 0.958 11 R CA 2.402 58.567 56.100 0.109 0.000 1.983 11 R CB -2.637 27.686 30.300 0.038 0.000 0.178 11 R HN 0.642 nan 8.270 nan 0.000 0.730 12 T N -1.893 112.746 114.554 0.142 0.000 3.107 12 T HA 0.163 4.513 4.350 -0.000 0.000 0.249 12 T C 0.517 175.347 174.700 0.217 0.000 1.096 12 T CA 0.636 62.825 62.100 0.149 0.000 1.012 12 T CB -0.328 68.597 68.868 0.097 0.000 0.977 12 T HN 0.601 nan 8.240 nan 0.000 0.527 13 H N 1.266 120.348 119.070 0.019 0.000 2.594 13 H HA -0.236 4.319 4.556 -0.000 0.000 0.316 13 H C 1.610 176.951 175.328 0.022 0.000 1.107 13 H CA 0.635 56.694 56.048 0.019 0.000 1.133 13 H CB -1.602 28.171 29.762 0.019 0.000 1.459 13 H HN 0.817 nan 8.280 nan 0.000 0.411 14 G N -1.493 107.360 108.800 0.089 0.000 2.205 14 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.261 14 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.261 14 G C 1.245 176.191 174.900 0.077 0.000 0.980 14 G CA 0.418 45.557 45.100 0.065 0.000 0.632 14 G HN 0.805 nan 8.290 nan 0.000 0.533 15 G N 0.185 109.041 108.800 0.094 0.000 2.848 15 G HA2 0.509 4.468 3.960 -0.000 0.000 0.208 15 G HA3 0.509 4.468 3.960 -0.000 0.000 0.208 15 G C 1.638 176.581 174.900 0.071 0.000 1.152 15 G CA 1.527 46.681 45.100 0.090 0.000 0.789 15 G HN 2.111 nan 8.290 nan 0.000 0.531 16 G N -0.178 108.659 108.800 0.062 0.000 2.553 16 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.242 16 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.242 16 G C 0.442 175.375 174.900 0.055 0.000 1.277 16 G CA 0.208 45.339 45.100 0.052 0.000 0.910 16 G HN 1.291 nan 8.290 nan 0.000 0.576 17 S N 0.773 116.504 115.700 0.052 0.000 2.642 17 S HA 0.051 4.521 4.470 -0.000 0.000 0.308 17 S C 1.736 176.390 174.600 0.089 0.000 1.255 17 S CA 1.031 59.279 58.200 0.080 0.000 1.057 17 S CB 0.155 63.389 63.200 0.057 0.000 0.785 17 S HN 1.874 nan 8.310 nan 0.000 0.500 18 H N 4.202 123.258 119.070 -0.024 0.000 2.567 18 H HA 0.118 4.674 4.556 -0.000 0.000 0.276 18 H C 0.792 176.086 175.328 -0.057 0.000 1.016 18 H CA 1.014 57.041 56.048 -0.034 0.000 1.186 18 H CB -0.137 29.613 29.762 -0.020 0.000 1.351 18 H HN 0.708 nan 8.280 nan 0.000 0.605 19 K N -0.031 120.173 120.400 -0.327 0.000 2.374 19 K HA 0.064 4.384 4.320 -0.000 0.000 0.196 19 K C 1.141 177.579 176.600 -0.270 0.000 1.023 19 K CA -0.127 55.925 56.287 -0.392 0.000 1.103 19 K CB 0.538 32.891 32.500 -0.244 0.000 0.848 19 K HN 0.213 nan 8.250 nan 0.000 0.528 20 N N 1.543 120.084 118.700 -0.264 0.000 2.124 20 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 20 N C 0.415 175.440 175.510 -0.809 0.000 1.045 20 N CA 0.855 53.629 53.050 -0.461 0.000 0.846 20 N CB -0.021 38.267 38.487 -0.332 0.000 1.020 20 N HN 0.013 nan 8.380 nan 0.000 0.432 21 R N 2.051 122.238 120.500 -0.521 0.000 3.206 21 R HA 0.122 4.462 4.340 -0.000 0.000 0.209 21 R C 0.601 176.803 176.300 -0.163 0.000 1.632 21 R CA 0.263 56.184 56.100 -0.299 0.000 1.234 21 R CB 0.207 30.463 30.300 -0.073 0.000 1.270 21 R HN 0.239 nan 8.270 nan 0.000 0.665 22 R N -0.265 120.144 120.500 -0.152 0.000 2.769 22 R HA 0.386 4.726 4.340 -0.000 0.000 0.117 22 R C 1.041 177.339 176.300 -0.003 0.000 1.152 22 R CA -0.459 55.597 56.100 -0.074 0.000 0.887 22 R CB -0.105 30.139 30.300 -0.093 0.000 1.099 22 R HN 0.415 nan 8.270 nan 0.000 0.398 23 G N -0.527 108.277 108.800 0.006 0.000 2.509 23 G HA2 0.309 4.269 3.960 -0.000 0.000 0.269 23 G HA3 0.309 4.269 3.960 -0.000 0.000 0.269 23 G C 0.685 175.620 174.900 0.059 0.000 1.416 23 G CA 0.178 45.295 45.100 0.028 0.000 1.052 23 G HN 0.508 nan 8.290 nan 0.000 0.542 24 A N -0.992 121.856 122.820 0.047 0.000 2.139 24 A HA 0.022 4.342 4.320 -0.000 0.000 0.221 24 A C 2.465 180.089 177.584 0.068 0.000 1.159 24 A CA 2.259 54.328 52.037 0.055 0.000 0.662 24 A CB -0.943 18.081 19.000 0.042 0.000 0.796 24 A HN 1.038 nan 8.150 nan 0.000 0.463 25 G N -1.554 107.283 108.800 0.063 0.000 2.432 25 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.219 25 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.219 25 G C 1.429 176.395 174.900 0.111 0.000 1.135 25 G CA 1.247 46.384 45.100 0.061 0.000 0.767 25 G HN 0.725 nan 8.290 nan 0.000 0.550 26 H N 0.377 119.450 119.070 0.005 0.000 2.546 26 H HA 0.197 4.753 4.556 -0.000 0.000 0.277 26 H C 2.400 177.741 175.328 0.022 0.000 1.004 26 H CA 0.696 56.748 56.048 0.007 0.000 1.231 26 H CB 0.112 29.873 29.762 -0.001 0.000 1.382 26 H HN 0.290 nan 8.280 nan 0.000 0.580 27 R N -1.379 119.142 120.500 0.035 0.000 2.335 27 R HA 0.195 4.535 4.340 -0.000 0.000 0.210 27 R C 0.814 177.146 176.300 0.053 0.000 0.892 27 R CA 0.518 56.612 56.100 -0.011 0.000 1.048 27 R CB 0.797 31.106 30.300 0.015 0.000 1.067 27 R HN 0.371 nan 8.270 nan 0.000 0.524 28 G N 0.970 109.825 108.800 0.092 0.000 2.137 28 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.237 28 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.237 28 G C 0.288 175.332 174.900 0.239 0.000 1.002 28 G CA 0.029 45.239 45.100 0.184 0.000 0.702 28 G HN 0.729 nan 8.290 nan 0.000 0.515 29 G N -1.709 107.167 108.800 0.127 0.000 2.576 29 G HA2 0.301 4.261 3.960 -0.000 0.000 0.686 29 G HA3 0.301 4.261 3.960 -0.000 0.000 0.686 29 G C -0.362 174.583 174.900 0.075 0.000 1.242 29 G CA -0.132 45.033 45.100 0.107 0.000 0.819 29 G HN 0.873 nan 8.290 nan 0.000 0.655 30 R N 0.750 121.282 120.500 0.054 0.000 2.490 30 R HA 0.577 4.917 4.340 -0.000 0.000 0.280 30 R C 1.425 177.747 176.300 0.037 0.000 1.077 30 R CA 0.819 56.943 56.100 0.040 0.000 1.065 30 R CB 0.948 31.267 30.300 0.031 0.000 1.003 30 R HN 2.344 nan 8.270 nan 0.000 0.470 31 G N 2.194 111.012 108.800 0.031 0.000 2.556 31 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.283 31 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.283 31 G C -0.097 174.829 174.900 0.044 0.000 1.177 31 G CA 0.247 45.366 45.100 0.032 0.000 0.978 31 G HN 0.682 nan 8.290 nan 0.000 0.554 32 D N 2.479 122.907 120.400 0.048 0.000 2.434 32 D HA 0.463 5.103 4.640 -0.000 0.000 0.232 32 D C 1.324 177.627 176.300 0.004 0.000 1.166 32 D CA 0.796 54.836 54.000 0.067 0.000 0.830 32 D CB -0.284 40.567 40.800 0.086 0.000 0.960 32 D HN 0.839 nan 8.370 nan 0.000 0.497 33 A N -0.420 122.409 122.820 0.015 0.000 2.531 33 A HA 0.372 4.692 4.320 -0.000 0.000 0.236 33 A C 1.611 179.145 177.584 -0.083 0.000 1.062 33 A CA 0.792 52.837 52.037 0.014 0.000 0.760 33 A CB 0.111 19.160 19.000 0.081 0.000 0.995 33 A HN 0.402 nan 8.150 nan 0.000 0.501 34 G N 1.923 110.659 108.800 -0.106 0.000 2.168 34 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.263 34 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.263 34 G C 0.811 175.519 174.900 -0.320 0.000 0.977 34 G CA 1.079 45.957 45.100 -0.371 0.000 0.659 34 G HN 1.685 nan 8.290 nan 0.000 0.533 35 R N 1.025 121.365 120.500 -0.268 0.000 2.397 35 R HA 0.065 4.405 4.340 -0.000 0.000 0.213 35 R C 1.382 177.521 176.300 -0.268 0.000 1.102 35 R CA 2.027 57.860 56.100 -0.445 0.000 1.040 35 R CB -0.329 29.434 30.300 -0.895 0.000 0.844 35 R HN 0.526 nan 8.270 nan 0.000 0.478 36 D N -2.323 117.999 120.400 -0.129 0.000 2.525 36 D HA 0.120 4.759 4.640 -0.000 0.000 0.231 36 D C 0.223 176.525 176.300 0.002 0.000 1.216 36 D CA -0.275 53.695 54.000 -0.050 0.000 0.813 36 D CB 0.367 41.124 40.800 -0.071 0.000 1.108 36 D HN -0.037 nan 8.370 nan 0.000 0.524 37 K N 0.553 120.972 120.400 0.032 0.000 4.260 37 K HA 0.140 4.460 4.320 -0.000 0.000 0.295 37 K C 1.847 178.571 176.600 0.206 0.000 1.029 37 K CA 0.061 56.421 56.287 0.122 0.000 1.752 37 K CB -1.060 31.553 32.500 0.190 0.000 3.226 37 K HN 0.034 nan 8.250 nan 0.000 0.891 38 H N 1.663 120.808 119.070 0.124 0.000 2.460 38 H HA -0.026 4.530 4.556 -0.000 0.000 0.297 38 H C -0.224 175.193 175.328 0.148 0.000 1.103 38 H CA 1.276 57.409 56.048 0.140 0.000 1.292 38 H CB 0.021 29.838 29.762 0.092 0.000 1.376 38 H HN 0.380 nan 8.280 nan 0.000 0.531 39 E N 0.522 120.609 120.200 -0.190 0.000 2.989 39 E HA 0.112 4.462 4.350 -0.000 0.000 0.207 39 E C 0.417 176.983 176.600 -0.056 0.000 0.989 39 E CA -0.440 55.903 56.400 -0.095 0.000 1.186 39 E CB -0.053 29.561 29.700 -0.144 0.000 1.141 39 E HN 0.466 nan 8.360 nan 0.000 0.454 40 F N -0.028 119.838 119.950 -0.140 0.000 2.293 40 F HA -0.026 4.501 4.527 -0.000 0.000 0.300 40 F C 1.022 176.778 175.800 -0.073 0.000 1.086 40 F CA 0.281 58.192 58.000 -0.149 0.000 1.375 40 F CB -0.558 38.307 39.000 -0.225 0.000 1.045 40 F HN 0.012 nan 8.300 nan 0.000 0.516 41 H N 3.008 121.507 119.070 -0.952 0.000 3.195 41 H HA -0.078 4.478 4.556 -0.000 0.000 0.302 41 H C 0.770 175.981 175.328 -0.195 0.000 0.950 41 H CA 1.022 56.678 56.048 -0.653 0.000 1.398 41 H CB -0.309 29.095 29.762 -0.597 0.000 1.377 41 H HN 0.567 nan 8.280 nan 0.000 0.572 42 N N -0.070 118.638 118.700 0.013 0.000 2.946 42 N HA -0.270 4.470 4.740 -0.000 0.000 0.223 42 N C -0.062 175.460 175.510 0.019 0.000 0.850 42 N CA 0.950 54.006 53.050 0.010 0.000 1.057 42 N CB -1.088 37.375 38.487 -0.040 0.000 1.020 42 N HN 0.683 nan 8.380 nan 0.000 0.616 43 H N 1.659 120.730 119.070 0.001 0.000 2.871 43 H HA 0.106 4.662 4.556 -0.000 0.000 0.355 43 H C 0.198 175.542 175.328 0.028 0.000 1.092 43 H CA 0.407 56.461 56.048 0.009 0.000 1.420 43 H CB 0.570 30.338 29.762 0.011 0.000 1.400 43 H HN 0.104 nan 8.280 nan 0.000 0.604 44 E N 4.697 125.010 120.200 0.190 0.000 2.392 44 E HA 0.051 4.400 4.350 -0.000 0.000 0.264 44 E C -1.889 174.775 176.600 0.108 0.000 1.024 44 E CA -1.681 54.788 56.400 0.114 0.000 0.903 44 E CB 0.332 30.081 29.700 0.081 0.000 0.963 44 E HN 0.519 nan 8.360 nan 0.000 0.432 45 P HA 0.018 nan 4.420 nan 0.000 0.271 45 P C -0.383 176.931 177.300 0.023 0.000 1.233 45 P CA 0.005 63.132 63.100 0.044 0.000 0.789 45 P CB 0.655 32.374 31.700 0.032 0.000 0.951 46 L N 0.362 121.586 121.223 0.001 0.000 2.436 46 L HA 0.637 4.977 4.340 -0.000 0.000 0.265 46 L C 1.181 178.050 176.870 -0.001 0.000 1.168 46 L CA 0.297 55.133 54.840 -0.007 0.000 0.815 46 L CB 0.004 42.048 42.059 -0.024 0.000 1.109 46 L HN 0.807 nan 8.230 nan 0.000 0.462 47 G N 1.089 109.889 108.800 0.001 0.000 2.334 47 G HA2 0.000 3.960 3.960 -0.000 0.000 0.566 47 G HA3 0.000 3.960 3.960 -0.000 0.000 0.566 47 G C -1.569 173.338 174.900 0.011 0.000 1.413 47 G CA -0.990 44.113 45.100 0.005 0.000 0.993 47 G HN 0.449 nan 8.290 nan 0.000 0.642 48 K N -0.261 120.147 120.400 0.014 0.000 2.098 48 K HA 0.780 5.099 4.320 -0.000 0.000 0.258 48 K C -0.209 176.408 176.600 0.028 0.000 0.973 48 K CA -0.579 55.721 56.287 0.022 0.000 0.898 48 K CB 1.846 34.360 32.500 0.023 0.000 1.057 48 K HN 0.597 nan 8.250 nan 0.000 0.447 49 S N 0.489 116.211 115.700 0.037 0.000 2.543 49 S HA 0.595 5.065 4.470 -0.000 0.000 0.271 49 S C -0.328 174.313 174.600 0.068 0.000 1.148 49 S CA 0.246 58.473 58.200 0.045 0.000 0.914 49 S CB 1.108 64.328 63.200 0.033 0.000 1.096 49 S HN 0.969 nan 8.310 nan 0.000 0.471 50 G N 3.041 111.902 108.800 0.102 0.000 2.598 50 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.269 50 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.269 50 G C -0.473 174.592 174.900 0.275 0.000 1.289 50 G CA 0.697 45.906 45.100 0.181 0.000 0.926 50 G HN 1.992 nan 8.290 nan 0.000 0.567 51 F N -2.567 117.384 119.950 0.002 0.000 2.741 51 F HA 0.851 5.378 4.527 -0.000 0.000 0.313 51 F C -0.813 174.988 175.800 0.001 0.000 1.153 51 F CA -1.413 56.587 58.000 0.001 0.000 0.931 51 F CB 1.254 40.255 39.000 0.001 0.000 1.335 51 F HN 0.596 nan 8.300 nan 0.000 0.460 52 K N 1.832 122.118 120.400 -0.191 0.000 2.316 52 K HA 0.550 4.870 4.320 -0.000 0.000 0.251 52 K C -1.028 175.474 176.600 -0.162 0.000 0.934 52 K CA -1.021 55.079 56.287 -0.312 0.000 0.802 52 K CB 2.650 35.079 32.500 -0.119 0.000 1.171 52 K HN 0.610 nan 8.250 nan 0.000 0.426 53 R N 1.946 122.316 120.500 -0.217 0.000 2.528 53 R HA 0.278 4.618 4.340 -0.000 0.000 0.271 53 R C -2.207 174.093 176.300 0.001 0.000 1.056 53 R CA -1.845 54.251 56.100 -0.007 0.000 1.117 53 R CB 0.211 30.503 30.300 -0.013 0.000 1.085 53 R HN 0.401 nan 8.270 nan 0.000 0.530 54 P HA -0.041 nan 4.420 nan 0.000 0.267 54 P C -0.329 176.972 177.300 0.002 0.000 1.205 54 P CA 0.218 63.330 63.100 0.020 0.000 0.765 54 P CB 0.668 32.386 31.700 0.031 0.000 0.828 55 Q N 2.459 122.256 119.800 -0.006 0.000 2.268 55 Q HA -0.209 4.131 4.340 -0.000 0.000 0.210 55 Q C 1.398 177.392 176.000 -0.009 0.000 0.988 55 Q CA 1.717 57.512 55.803 -0.014 0.000 0.883 55 Q CB -0.330 28.400 28.738 -0.015 0.000 0.911 55 Q HN 0.621 nan 8.270 nan 0.000 0.430 56 K N -0.504 119.895 120.400 -0.001 0.000 2.437 56 K HA 0.140 4.460 4.320 -0.000 0.000 0.198 56 K C 0.690 177.295 176.600 0.008 0.000 1.024 56 K CA 0.168 56.456 56.287 0.002 0.000 1.148 56 K CB 0.747 33.249 32.500 0.004 0.000 0.860 56 K HN -0.054 nan 8.250 nan 0.000 0.515 57 V N 0.727 120.647 119.914 0.009 0.000 3.346 57 V HA 0.083 4.203 4.120 -0.000 0.000 0.309 57 V C -0.088 176.014 176.094 0.013 0.000 1.457 57 V CA -0.203 62.107 62.300 0.018 0.000 1.069 57 V CB 0.150 31.990 31.823 0.028 0.000 0.944 57 V HN 0.298 nan 8.190 nan 0.000 0.449 58 Q N 0.928 120.728 119.800 -0.001 0.000 2.271 58 Q HA 0.480 4.820 4.340 -0.000 0.000 0.258 58 Q C -0.610 175.380 176.000 -0.017 0.000 0.936 58 Q CA -0.141 55.655 55.803 -0.012 0.000 0.909 58 Q CB 2.046 30.766 28.738 -0.030 0.000 1.253 58 Q HN 0.481 nan 8.270 nan 0.000 0.440 59 E N 1.778 121.969 120.200 -0.015 0.000 2.175 59 E HA 0.145 4.495 4.350 -0.000 0.000 0.278 59 E C -0.930 175.609 176.600 -0.103 0.000 0.969 59 E CA -0.358 56.019 56.400 -0.038 0.000 0.796 59 E CB 1.403 31.117 29.700 0.024 0.000 1.104 59 E HN 0.357 nan 8.360 nan 0.000 0.395 60 E N 2.864 122.972 120.200 -0.153 0.000 2.149 60 E HA 0.387 4.736 4.350 -0.000 0.000 0.255 60 E C -1.261 175.146 176.600 -0.322 0.000 0.888 60 E CA -0.633 55.657 56.400 -0.184 0.000 0.742 60 E CB 0.875 30.500 29.700 -0.126 0.000 1.164 60 E HN 0.581 nan 8.360 nan 0.000 0.422 61 A N 3.092 125.638 122.820 -0.456 0.000 2.371 61 A HA 0.615 4.935 4.320 -0.000 0.000 0.257 61 A C -0.087 177.292 177.584 -0.342 0.000 1.089 61 A CA -0.077 51.533 52.037 -0.712 0.000 0.794 61 A CB 0.929 19.401 19.000 -0.880 0.000 1.029 61 A HN 0.649 nan 8.150 nan 0.000 0.488 62 A N 1.934 124.589 122.820 -0.275 0.000 2.252 62 A HA 0.625 4.945 4.320 -0.000 0.000 0.309 62 A C 0.542 178.068 177.584 -0.097 0.000 1.285 62 A CA 0.147 52.099 52.037 -0.141 0.000 0.900 62 A CB -0.200 18.738 19.000 -0.104 0.000 1.157 62 A HN 1.360 nan 8.150 nan 0.000 0.536 63 T N 0.229 114.739 114.554 -0.073 0.000 2.945 63 T HA 0.781 5.130 4.350 -0.000 0.000 0.286 63 T C -0.265 174.412 174.700 -0.039 0.000 1.025 63 T CA -0.671 61.400 62.100 -0.048 0.000 1.039 63 T CB 1.304 70.150 68.868 -0.036 0.000 1.068 63 T HN 0.809 nan 8.240 nan 0.000 0.497 64 I N 0.251 120.802 120.570 -0.031 0.000 2.842 64 I HA 0.362 4.532 4.170 -0.000 0.000 0.297 64 I C -1.727 174.385 176.117 -0.009 0.000 1.380 64 I CA -0.820 60.467 61.300 -0.022 0.000 1.018 64 I CB 2.263 40.248 38.000 -0.024 0.000 1.311 64 I HN 0.677 nan 8.210 nan 0.000 0.439 65 D N 5.254 125.652 120.400 -0.004 0.000 2.193 65 D HA 0.229 4.869 4.640 -0.000 0.000 0.249 65 D C 1.257 177.564 176.300 0.010 0.000 1.034 65 D CA -0.228 53.776 54.000 0.006 0.000 0.902 65 D CB 2.481 43.282 40.800 0.001 0.000 1.182 65 D HN 0.448 nan 8.370 nan 0.000 0.436 66 V N 2.004 121.931 119.914 0.022 0.000 2.380 66 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 66 V C 2.319 178.411 176.094 -0.004 0.000 1.063 66 V CA 1.894 64.207 62.300 0.022 0.000 1.055 66 V CB -0.751 31.088 31.823 0.027 0.000 0.657 66 V HN 0.624 nan 8.190 nan 0.000 0.455 67 R N 0.883 121.377 120.500 -0.010 0.000 2.119 67 R HA -0.288 4.052 4.340 -0.000 0.000 0.246 67 R C 2.463 178.749 176.300 -0.022 0.000 1.146 67 R CA 2.425 58.512 56.100 -0.022 0.000 0.962 67 R CB -0.548 29.741 30.300 -0.018 0.000 0.863 67 R HN 0.775 nan 8.270 nan 0.000 0.442 68 E N 0.254 120.445 120.200 -0.015 0.000 2.072 68 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 68 E C 2.077 178.666 176.600 -0.018 0.000 0.985 68 E CA 1.540 57.931 56.400 -0.016 0.000 0.801 68 E CB -0.075 29.617 29.700 -0.013 0.000 0.750 68 E HN 0.492 nan 8.360 nan 0.000 0.452 69 I N 0.878 121.440 120.570 -0.012 0.000 2.113 69 I HA -0.255 3.915 4.170 -0.000 0.000 0.238 69 I C 2.347 178.447 176.117 -0.028 0.000 1.070 69 I CA 1.649 62.941 61.300 -0.013 0.000 1.332 69 I CB -0.370 37.635 38.000 0.009 0.000 1.044 69 I HN 0.154 nan 8.210 nan 0.000 0.402 70 D N 0.901 121.285 120.400 -0.026 0.000 2.123 70 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 70 D C 2.000 178.284 176.300 -0.027 0.000 0.992 70 D CA 1.261 55.237 54.000 -0.040 0.000 0.833 70 D CB 0.043 40.779 40.800 -0.107 0.000 0.954 70 D HN 0.300 nan 8.370 nan 0.000 0.455 71 E N -0.626 119.554 120.200 -0.033 0.000 2.409 71 E HA -0.065 4.285 4.350 -0.000 0.000 0.198 71 E C 0.568 177.162 176.600 -0.011 0.000 1.024 71 E CA 0.431 56.822 56.400 -0.014 0.000 0.861 71 E CB 0.027 29.716 29.700 -0.019 0.000 0.788 71 E HN 0.395 nan 8.360 nan 0.000 0.521 72 N N 0.411 119.091 118.700 -0.033 0.000 2.291 72 N HA 0.015 4.755 4.740 -0.000 0.000 0.244 72 N C 1.529 176.972 175.510 -0.112 0.000 1.216 72 N CA 0.188 53.207 53.050 -0.052 0.000 0.879 72 N CB 1.187 39.650 38.487 -0.041 0.000 1.167 72 N HN 0.019 nan 8.380 nan 0.000 0.515 73 V N 0.202 120.007 119.914 -0.182 0.000 2.215 73 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 73 V C 2.750 178.588 176.094 -0.427 0.000 1.047 73 V CA 2.534 64.556 62.300 -0.463 0.000 0.999 73 V CB -1.940 29.394 31.823 -0.815 0.000 0.635 73 V HN 0.314 nan 8.190 nan 0.000 0.450 74 T N 0.605 114.974 114.554 -0.307 0.000 2.721 74 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 74 T C 1.857 176.535 174.700 -0.037 0.000 1.038 74 T CA 2.411 64.459 62.100 -0.087 0.000 1.145 74 T CB -1.047 67.808 68.868 -0.021 0.000 0.858 74 T HN 0.581 nan 8.240 nan 0.000 0.459 75 L N -0.173 121.018 121.223 -0.053 0.000 2.217 75 L HA 0.244 4.584 4.340 -0.000 0.000 0.211 75 L C 1.948 178.804 176.870 -0.023 0.000 1.107 75 L CA 0.717 55.541 54.840 -0.026 0.000 0.783 75 L CB -0.777 41.266 42.059 -0.025 0.000 0.919 75 L HN 0.232 nan 8.230 nan 0.000 0.442 76 L N 1.129 122.324 121.223 -0.047 0.000 2.955 76 L HA 0.183 4.523 4.340 -0.000 0.000 0.238 76 L C 2.015 178.892 176.870 0.012 0.000 1.359 76 L CA -0.446 54.378 54.840 -0.027 0.000 1.214 76 L CB -0.069 41.959 42.059 -0.050 0.000 1.600 76 L HN 0.147 nan 8.230 nan 0.000 0.442 77 A N 0.515 123.354 122.820 0.032 0.000 2.019 77 A HA -0.115 4.204 4.320 -0.000 0.000 0.219 77 A C 2.125 179.745 177.584 0.060 0.000 1.164 77 A CA 1.410 53.488 52.037 0.068 0.000 0.644 77 A CB -0.142 18.891 19.000 0.055 0.000 0.805 77 A HN 0.519 nan 8.150 nan 0.000 0.449 78 A N -0.267 122.576 122.820 0.039 0.000 2.281 78 A HA 0.290 4.609 4.320 -0.000 0.000 0.231 78 A C -0.261 177.347 177.584 0.040 0.000 1.317 78 A CA 0.180 52.237 52.037 0.033 0.000 0.959 78 A CB -0.272 18.741 19.000 0.022 0.000 0.900 78 A HN 0.405 nan 8.150 nan 0.000 0.497 79 D N 0.271 120.707 120.400 0.060 0.000 2.966 79 D HA 0.201 4.841 4.640 -0.000 0.000 0.222 79 D C -1.490 174.879 176.300 0.114 0.000 1.292 79 D CA -0.492 53.551 54.000 0.071 0.000 0.907 79 D CB 1.064 41.899 40.800 0.059 0.000 1.621 79 D HN 0.158 nan 8.370 nan 0.000 0.557 80 D N 0.201 120.657 120.400 0.093 0.000 3.269 80 D HA -0.110 4.529 4.640 -0.000 0.000 0.103 80 D C -0.306 176.071 176.300 0.129 0.000 0.912 80 D CA 1.123 55.178 54.000 0.091 0.000 0.458 80 D CB 0.519 41.366 40.800 0.078 0.000 0.932 80 D HN -0.017 nan 8.370 nan 0.000 0.420 81 V N 1.510 121.439 119.914 0.026 0.000 2.465 81 V HA 0.573 4.693 4.120 -0.000 0.000 0.263 81 V C 0.560 176.558 176.094 -0.160 0.000 0.981 81 V CA -0.331 61.894 62.300 -0.126 0.000 0.838 81 V CB 0.909 32.654 31.823 -0.129 0.000 1.068 81 V HN 0.745 nan 8.190 nan 0.000 0.458 82 A N 3.348 126.080 122.820 -0.146 0.000 3.033 82 A HA 0.730 5.050 4.320 -0.000 0.000 0.223 82 A C 0.724 178.223 177.584 -0.143 0.000 1.797 82 A CA -0.248 51.724 52.037 -0.107 0.000 0.856 82 A CB 0.146 19.116 19.000 -0.049 0.000 1.798 82 A HN 0.819 nan 8.150 nan 0.000 0.629 90 R N 1.806 122.426 120.500 0.200 0.000 2.255 90 R HA 0.791 5.131 4.340 -0.000 0.000 0.326 90 R C -1.946 174.435 176.300 0.134 0.000 0.986 90 R CA -0.495 55.684 56.100 0.131 0.000 0.847 90 R CB 1.568 31.916 30.300 0.079 0.000 1.111 90 R HN 0.644 nan 8.270 nan 0.000 0.452 91 V N 4.612 124.598 119.914 0.120 0.000 2.623 91 V HA 0.218 4.337 4.120 -0.000 0.000 0.304 91 V C -1.264 174.882 176.094 0.087 0.000 1.054 91 V CA -0.833 61.524 62.300 0.095 0.000 0.882 91 V CB 1.951 33.822 31.823 0.080 0.000 1.002 91 V HN 0.789 nan 8.190 nan 0.000 0.424 92 D N 5.160 125.602 120.400 0.069 0.000 2.393 92 D HA 0.187 4.827 4.640 -0.000 0.000 0.232 92 D C 1.204 177.531 176.300 0.046 0.000 1.192 92 D CA 0.091 54.129 54.000 0.062 0.000 0.882 92 D CB 1.695 42.524 40.800 0.049 0.000 1.038 92 D HN 0.393 nan 8.370 nan 0.000 0.499 93 V N 5.338 125.280 119.914 0.047 0.000 2.370 93 V HA -0.312 3.808 4.120 -0.000 0.000 0.252 93 V C 2.500 178.595 176.094 0.002 0.000 1.068 93 V CA 1.746 64.056 62.300 0.017 0.000 1.061 93 V CB -0.526 31.291 31.823 -0.010 0.000 0.656 93 V HN 0.559 nan 8.190 nan 0.000 0.455 94 R N 0.304 120.806 120.500 0.003 0.000 2.117 94 R HA -0.160 4.180 4.340 -0.000 0.000 0.243 94 R C 1.643 177.945 176.300 0.004 0.000 1.143 94 R CA 1.692 57.793 56.100 0.001 0.000 0.968 94 R CB -0.400 29.906 30.300 0.009 0.000 0.863 94 R HN 0.588 nan 8.270 nan 0.000 0.444 95 D N -0.124 120.282 120.400 0.011 0.000 2.324 95 D HA -0.002 4.638 4.640 -0.000 0.000 0.235 95 D C 0.985 177.289 176.300 0.007 0.000 1.095 95 D CA 0.496 54.502 54.000 0.011 0.000 0.871 95 D CB 0.684 41.495 40.800 0.018 0.000 0.906 95 D HN 0.114 nan 8.370 nan 0.000 0.522 96 V N -0.506 119.409 119.914 0.003 0.000 3.137 96 V HA 0.015 4.135 4.120 -0.000 0.000 0.236 96 V C 0.996 177.085 176.094 -0.009 0.000 1.260 96 V CA 0.071 62.370 62.300 -0.002 0.000 1.244 96 V CB 0.743 32.566 31.823 0.000 0.000 1.016 96 V HN -0.106 nan 8.190 nan 0.000 0.477 97 V N 2.367 122.273 119.914 -0.013 0.000 2.585 97 V HA 0.090 4.210 4.120 -0.000 0.000 0.296 97 V C 0.435 176.517 176.094 -0.020 0.000 1.035 97 V CA 0.050 62.338 62.300 -0.020 0.000 1.084 97 V CB 0.341 32.148 31.823 -0.028 0.000 0.953 97 V HN 0.472 nan 8.190 nan 0.000 0.483 98 E N 3.109 123.297 120.200 -0.021 0.000 2.349 98 E HA 0.277 4.627 4.350 -0.000 0.000 0.262 98 E C 0.487 177.071 176.600 -0.027 0.000 1.088 98 E CA -0.223 56.165 56.400 -0.021 0.000 0.899 98 E CB 0.442 30.130 29.700 -0.020 0.000 1.044 98 E HN 0.774 nan 8.360 nan 0.000 0.420 99 E N -0.711 119.473 120.200 -0.026 0.000 3.370 99 E HA -0.324 4.026 4.350 -0.000 0.000 0.291 99 E C 0.641 177.218 176.600 -0.039 0.000 0.916 99 E CA 0.556 56.937 56.400 -0.033 0.000 0.981 99 E CB -1.418 28.259 29.700 -0.038 0.000 1.498 99 E HN 0.560 nan 8.360 nan 0.000 0.452 100 A N 0.397 123.197 122.820 -0.033 0.000 2.209 100 A HA -0.147 4.173 4.320 -0.000 0.000 0.212 100 A C 1.646 179.214 177.584 -0.027 0.000 1.158 100 A CA 1.334 53.351 52.037 -0.034 0.000 0.742 100 A CB 0.049 19.035 19.000 -0.024 0.000 0.790 100 A HN 0.304 nan 8.150 nan 0.000 0.472 101 D N 1.087 121.472 120.400 -0.024 0.000 2.106 101 D HA -0.111 4.529 4.640 -0.000 0.000 0.203 101 D C 0.326 176.613 176.300 -0.023 0.000 0.977 101 D CA 1.298 55.287 54.000 -0.018 0.000 0.844 101 D CB -0.561 40.231 40.800 -0.014 0.000 1.002 101 D HN 0.630 nan 8.370 nan 0.000 0.461 102 D N 1.032 121.415 120.400 -0.029 0.000 2.663 102 D HA 0.255 4.895 4.640 -0.000 0.000 0.243 102 D C -0.095 176.174 176.300 -0.050 0.000 1.218 102 D CA -0.074 53.906 54.000 -0.033 0.000 0.846 102 D CB -0.052 40.729 40.800 -0.031 0.000 1.014 102 D HN -0.016 nan 8.370 nan 0.000 0.476 103 A N 0.017 122.801 122.820 -0.059 0.000 2.401 103 A HA 0.314 4.634 4.320 -0.000 0.000 0.310 103 A C 0.504 178.034 177.584 -0.091 0.000 1.075 103 A CA -0.741 51.236 52.037 -0.100 0.000 0.746 103 A CB 1.583 20.509 19.000 -0.124 0.000 1.277 103 A HN -0.116 nan 8.150 nan 0.000 0.425 104 D N -0.318 119.998 120.400 -0.139 0.000 2.310 104 D HA 0.086 4.726 4.640 -0.000 0.000 0.212 104 D C -0.290 176.059 176.300 0.082 0.000 0.965 104 D CA 2.333 56.305 54.000 -0.048 0.000 0.879 104 D CB -0.096 40.684 40.800 -0.033 0.000 0.921 104 D HN 0.601 nan 8.370 nan 0.000 0.510 105 Y N -3.938 116.342 120.300 -0.032 0.000 2.889 105 Y HA 0.329 4.879 4.550 -0.000 0.000 0.379 105 Y C -1.690 174.174 175.900 -0.061 0.000 1.179 105 Y CA -1.399 56.675 58.100 -0.043 0.000 1.178 105 Y CB 0.501 38.936 38.460 -0.042 0.000 1.460 105 Y HN -0.352 nan 8.280 nan 0.000 0.472 106 V N 2.229 122.277 119.914 0.223 0.000 2.435 106 V HA 0.602 4.721 4.120 -0.000 0.000 0.290 106 V C -0.454 175.685 176.094 0.075 0.000 1.030 106 V CA -0.769 61.574 62.300 0.072 0.000 0.881 106 V CB 1.392 33.206 31.823 -0.013 0.000 0.983 106 V HN 0.743 nan 8.190 nan 0.000 0.445 107 K N 3.378 123.783 120.400 0.010 0.000 2.443 107 K HA 0.680 5.000 4.320 -0.000 0.000 0.252 107 K C -1.605 174.917 176.600 -0.131 0.000 0.933 107 K CA -0.552 55.700 56.287 -0.058 0.000 0.792 107 K CB 2.216 34.779 32.500 0.105 0.000 1.185 107 K HN 0.464 nan 8.250 nan 0.000 0.425 108 V N 6.028 125.789 119.914 -0.256 0.000 2.432 108 V HA 0.333 4.453 4.120 -0.000 0.000 0.275 108 V C -0.059 176.042 176.094 0.011 0.000 1.043 108 V CA -0.623 61.609 62.300 -0.113 0.000 0.925 108 V CB 0.986 32.762 31.823 -0.079 0.000 0.985 108 V HN 0.681 nan 8.190 nan 0.000 0.466 109 L N 3.679 124.917 121.223 0.026 0.000 2.334 109 L HA 0.618 4.958 4.340 -0.000 0.000 0.272 109 L C 1.156 178.057 176.870 0.052 0.000 1.020 109 L CA -0.547 54.317 54.840 0.041 0.000 0.812 109 L CB 1.474 43.545 42.059 0.020 0.000 1.264 109 L HN 0.716 nan 8.230 nan 0.000 0.439 110 G N 1.167 109.997 108.800 0.051 0.000 3.882 110 G HA2 0.437 4.397 3.960 -0.000 0.000 0.283 110 G HA3 0.437 4.397 3.960 -0.000 0.000 0.283 110 G C 0.158 175.071 174.900 0.023 0.000 1.283 110 G CA -0.102 45.023 45.100 0.043 0.000 1.402 110 G HN 0.621 nan 8.290 nan 0.000 0.618 111 A N 0.399 123.229 122.820 0.016 0.000 2.276 111 A HA 0.849 5.169 4.320 -0.000 0.000 0.300 111 A C 0.969 178.553 177.584 -0.000 0.000 1.235 111 A CA 0.441 52.481 52.037 0.006 0.000 0.867 111 A CB 0.289 19.291 19.000 0.003 0.000 1.137 111 A HN 1.851 nan 8.150 nan 0.000 0.527 112 G N 1.780 110.578 108.800 -0.004 0.000 2.428 112 G HA2 0.016 3.976 3.960 -0.000 0.000 0.202 112 G HA3 0.016 3.976 3.960 -0.000 0.000 0.202 112 G C -0.641 174.249 174.900 -0.018 0.000 1.247 112 G CA -0.282 44.810 45.100 -0.013 0.000 1.020 112 G HN 0.959 nan 8.290 nan 0.000 0.529 113 Q N -1.554 118.227 119.800 -0.032 0.000 2.359 113 Q HA 0.699 5.039 4.340 -0.000 0.000 0.275 113 Q C -0.744 175.215 176.000 -0.068 0.000 1.082 113 Q CA -0.964 54.813 55.803 -0.044 0.000 0.849 113 Q CB 2.836 31.544 28.738 -0.050 0.000 1.377 113 Q HN 0.671 nan 8.270 nan 0.000 0.452 114 V N 1.906 121.774 119.914 -0.076 0.000 2.340 114 V HA 0.296 4.416 4.120 -0.000 0.000 0.277 114 V C 0.026 176.029 176.094 -0.152 0.000 1.017 114 V CA -0.520 61.715 62.300 -0.108 0.000 0.820 114 V CB 0.973 32.771 31.823 -0.042 0.000 1.028 114 V HN 0.692 nan 8.190 nan 0.000 0.436 115 R N 2.085 122.388 120.500 -0.328 0.000 2.335 115 R HA 0.261 4.600 4.340 -0.000 0.000 0.223 115 R C 0.054 176.204 176.300 -0.250 0.000 0.940 115 R CA 0.185 56.096 56.100 -0.315 0.000 1.086 115 R CB 0.011 30.114 30.300 -0.329 0.000 1.073 115 R HN 0.697 nan 8.270 nan 0.000 0.504 116 H N -0.012 119.091 119.070 0.055 0.000 2.943 116 H HA 0.195 4.751 4.556 -0.000 0.000 0.323 116 H C -0.587 174.798 175.328 0.095 0.000 1.296 116 H CA -1.339 54.769 56.048 0.100 0.000 1.155 116 H CB 0.696 30.553 29.762 0.158 0.000 1.882 116 H HN 0.081 nan 8.280 nan 0.000 0.553 117 E N 1.762 122.126 120.200 0.273 0.000 2.092 117 E HA 0.546 4.896 4.350 -0.000 0.000 0.271 117 E C -0.791 175.929 176.600 0.200 0.000 0.919 117 E CA -0.505 55.993 56.400 0.164 0.000 0.760 117 E CB 1.073 30.834 29.700 0.102 0.000 1.106 117 E HN 0.260 nan 8.360 nan 0.000 0.408 118 L N 2.144 123.461 121.223 0.157 0.000 2.333 118 L HA 0.503 4.843 4.340 -0.000 0.000 0.269 118 L C -0.162 176.767 176.870 0.099 0.000 1.010 118 L CA -1.072 53.865 54.840 0.161 0.000 0.818 118 L CB 2.191 44.337 42.059 0.145 0.000 1.306 118 L HN 0.472 nan 8.230 nan 0.000 0.430 119 T N 3.278 117.894 114.554 0.104 0.000 2.963 119 T HA 0.497 4.847 4.350 -0.000 0.000 0.343 119 T C -0.172 174.584 174.700 0.093 0.000 1.146 119 T CA -0.362 61.778 62.100 0.067 0.000 1.016 119 T CB 0.147 69.049 68.868 0.057 0.000 1.046 119 T HN 0.255 nan 8.240 nan 0.000 0.496 120 L N 3.909 125.191 121.223 0.099 0.000 2.292 120 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 120 L C -0.058 176.987 176.870 0.291 0.000 1.065 120 L CA -0.742 54.220 54.840 0.204 0.000 0.806 120 L CB 1.067 43.319 42.059 0.322 0.000 1.175 120 L HN 0.482 nan 8.230 nan 0.000 0.431 121 I N 3.356 124.088 120.570 0.270 0.000 2.382 121 I HA 0.630 4.800 4.170 -0.000 0.000 0.285 121 I C -0.110 176.118 176.117 0.185 0.000 1.007 121 I CA -0.130 61.324 61.300 0.257 0.000 1.142 121 I CB 1.560 39.642 38.000 0.135 0.000 1.289 121 I HN 0.703 nan 8.210 nan 0.000 0.453 122 A N 4.374 127.296 122.820 0.170 0.000 2.594 122 A HA 0.439 4.759 4.320 -0.000 0.000 0.291 122 A C -0.052 177.438 177.584 -0.156 0.000 1.105 122 A CA -0.616 51.311 52.037 -0.182 0.000 0.694 122 A CB 1.304 19.911 19.000 -0.654 0.000 1.291 122 A HN 0.627 nan 8.150 nan 0.000 0.410 123 D N 0.097 120.411 120.400 -0.144 0.000 2.378 123 D HA 0.095 4.735 4.640 -0.000 0.000 0.222 123 D C -0.273 175.917 176.300 -0.182 0.000 0.980 123 D CA 2.023 55.962 54.000 -0.102 0.000 0.907 123 D CB 0.244 41.021 40.800 -0.038 0.000 0.899 123 D HN 0.627 nan 8.370 nan 0.000 0.527 124 D N -1.654 118.551 120.400 -0.324 0.000 2.884 124 D HA 0.191 4.830 4.640 -0.000 0.000 0.255 124 D C -1.809 174.212 176.300 -0.464 0.000 1.142 124 D CA -0.576 53.287 54.000 -0.229 0.000 0.726 124 D CB 0.366 41.035 40.800 -0.219 0.000 1.436 124 D HN -0.281 nan 8.370 nan 0.000 0.441 125 F N 0.562 120.511 119.950 -0.002 0.000 2.620 125 F HA 0.656 5.183 4.527 -0.000 0.000 0.320 125 F C 0.575 176.381 175.800 0.011 0.000 1.069 125 F CA -0.804 57.203 58.000 0.013 0.000 0.953 125 F CB 1.957 40.962 39.000 0.009 0.000 1.322 125 F HN 0.294 nan 8.300 nan 0.000 0.479 126 S N -0.703 115.122 115.700 0.207 0.000 2.617 126 S HA 0.295 4.765 4.470 -0.000 0.000 0.283 126 S C 0.860 175.523 174.600 0.106 0.000 1.189 126 S CA -0.523 57.749 58.200 0.119 0.000 1.036 126 S CB 1.672 64.921 63.200 0.082 0.000 1.014 126 S HN 0.836 nan 8.310 nan 0.000 0.522 127 E N 2.126 122.366 120.200 0.067 0.000 2.068 127 E HA -0.221 4.129 4.350 -0.000 0.000 0.207 127 E C 1.975 178.598 176.600 0.039 0.000 1.032 127 E CA 1.813 58.239 56.400 0.044 0.000 0.839 127 E CB -1.044 28.674 29.700 0.030 0.000 0.758 127 E HN 0.933 nan 8.360 nan 0.000 0.457 128 G N 0.006 108.829 108.800 0.039 0.000 2.470 128 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 128 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 128 G C 1.561 176.487 174.900 0.043 0.000 1.121 128 G CA 0.886 46.005 45.100 0.033 0.000 0.766 128 G HN 0.439 nan 8.290 nan 0.000 0.553 129 A N 0.709 123.574 122.820 0.075 0.000 1.902 129 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 129 A C 2.426 180.054 177.584 0.074 0.000 1.181 129 A CA 1.466 53.569 52.037 0.110 0.000 0.623 129 A CB -0.331 18.794 19.000 0.208 0.000 0.818 129 A HN 0.340 nan 8.150 nan 0.000 0.443 130 R N -0.603 119.919 120.500 0.036 0.000 2.070 130 R HA -0.110 4.230 4.340 -0.000 0.000 0.227 130 R C 2.159 178.441 176.300 -0.029 0.000 1.147 130 R CA 1.473 57.542 56.100 -0.050 0.000 0.924 130 R CB -0.586 29.671 30.300 -0.072 0.000 0.827 130 R HN 0.644 nan 8.270 nan 0.000 0.431 131 E N 0.638 120.830 120.200 -0.013 0.000 2.200 131 E HA -0.299 4.051 4.350 -0.000 0.000 0.211 131 E C 1.967 178.563 176.600 -0.006 0.000 1.048 131 E CA 1.843 58.238 56.400 -0.009 0.000 0.851 131 E CB -0.072 29.628 29.700 -0.000 0.000 0.747 131 E HN 0.315 nan 8.360 nan 0.000 0.462 132 K N 0.113 120.514 120.400 0.001 0.000 2.031 132 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 132 K C 2.278 178.878 176.600 -0.001 0.000 1.049 132 K CA 1.159 57.447 56.287 0.002 0.000 0.939 132 K CB -0.086 32.419 32.500 0.008 0.000 0.717 132 K HN -0.002 nan 8.250 nan 0.000 0.438 133 V N 2.226 122.140 119.914 -0.001 0.000 2.237 133 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 133 V C 2.082 178.170 176.094 -0.010 0.000 1.046 133 V CA 1.862 64.160 62.300 -0.003 0.000 1.007 133 V CB -0.515 31.297 31.823 -0.018 0.000 0.638 133 V HN 0.343 nan 8.190 nan 0.000 0.445 134 E N 0.561 120.744 120.200 -0.028 0.000 2.058 134 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 134 E C 2.276 178.869 176.600 -0.010 0.000 0.997 134 E CA 1.258 57.642 56.400 -0.025 0.000 0.801 134 E CB -0.617 29.061 29.700 -0.036 0.000 0.746 134 E HN 0.642 nan 8.360 nan 0.000 0.450 135 G N 0.839 109.634 108.800 -0.009 0.000 2.537 135 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 135 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 135 G C 1.042 175.944 174.900 0.003 0.000 1.111 135 G CA 0.794 45.892 45.100 -0.003 0.000 0.748 135 G HN 0.312 nan 8.290 nan 0.000 0.564 136 A N -0.347 122.477 122.820 0.008 0.000 2.793 136 A HA 0.589 4.909 4.320 -0.000 0.000 0.301 136 A C 1.394 178.995 177.584 0.029 0.000 1.172 136 A CA 0.656 52.705 52.037 0.020 0.000 0.973 136 A CB -0.407 18.607 19.000 0.024 0.000 1.164 136 A HN 1.480 nan 8.150 nan 0.000 0.542 137 G N -0.461 108.349 108.800 0.016 0.000 2.350 137 G HA2 0.096 4.056 3.960 -0.000 0.000 0.298 137 G HA3 0.096 4.056 3.960 -0.000 0.000 0.298 137 G C 0.505 175.417 174.900 0.020 0.000 1.037 137 G CA 0.550 45.659 45.100 0.015 0.000 1.074 137 G HN 1.487 nan 8.290 nan 0.000 0.511 138 G N -1.140 107.667 108.800 0.012 0.000 2.714 138 G HA2 0.981 4.940 3.960 -0.000 0.000 0.292 138 G HA3 0.981 4.940 3.960 -0.000 0.000 0.292 138 G C -0.136 174.754 174.900 -0.017 0.000 1.308 138 G CA 0.383 45.491 45.100 0.014 0.000 0.964 138 G HN 1.599 nan 8.290 nan 0.000 0.484 139 S N -1.987 113.697 115.700 -0.025 0.000 2.632 139 S HA 0.779 5.249 4.470 -0.000 0.000 0.289 139 S C -1.424 173.104 174.600 -0.119 0.000 1.115 139 S CA -0.819 57.343 58.200 -0.065 0.000 0.889 139 S CB 2.139 65.313 63.200 -0.043 0.000 1.116 139 S HN 0.827 nan 8.310 nan 0.000 0.486 140 V N 1.359 121.147 119.914 -0.209 0.000 2.482 140 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 140 V C -0.996 174.926 176.094 -0.288 0.000 1.026 140 V CA -0.429 61.621 62.300 -0.417 0.000 0.856 140 V CB 1.473 32.792 31.823 -0.841 0.000 1.001 140 V HN 0.994 nan 8.190 nan 0.000 0.424 141 E N 4.160 124.294 120.200 -0.110 0.000 2.092 141 E HA 0.383 4.733 4.350 -0.000 0.000 0.271 141 E C -0.894 175.804 176.600 0.163 0.000 0.919 141 E CA -0.758 55.653 56.400 0.018 0.000 0.760 141 E CB 1.938 31.666 29.700 0.046 0.000 1.106 141 E HN 0.417 nan 8.360 nan 0.000 0.408 142 L N 3.832 125.140 121.223 0.141 0.000 2.313 142 L HA 0.156 4.496 4.340 -0.000 0.000 0.282 142 L C 0.058 176.999 176.870 0.118 0.000 1.092 142 L CA 0.375 55.343 54.840 0.213 0.000 0.831 142 L CB 0.706 42.851 42.059 0.144 0.000 1.159 142 L HN 0.476 nan 8.230 nan 0.000 0.442 143 T N 3.483 118.101 114.554 0.106 0.000 2.724 143 T HA -0.039 4.310 4.350 -0.000 0.000 0.324 143 T C 1.003 175.723 174.700 0.034 0.000 1.071 143 T CA -0.144 61.990 62.100 0.057 0.000 1.061 143 T CB 0.290 69.181 68.868 0.039 0.000 0.990 143 T HN 0.591 nan 8.240 nan 0.000 0.543 144 D N 0.090 120.505 120.400 0.024 0.000 2.144 144 D HA -0.070 4.570 4.640 -0.000 0.000 0.199 144 D C 2.128 178.431 176.300 0.005 0.000 0.984 144 D CA 0.723 54.731 54.000 0.015 0.000 0.834 144 D CB -0.077 40.731 40.800 0.014 0.000 0.955 144 D HN 0.351 nan 8.370 nan 0.000 0.465 145 L N 0.952 122.177 121.223 0.004 0.000 2.017 145 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 145 L C 2.328 179.176 176.870 -0.038 0.000 1.073 145 L CA 1.700 56.535 54.840 -0.008 0.000 0.745 145 L CB -0.617 41.445 42.059 0.005 0.000 0.894 145 L HN 0.028 nan 8.230 nan 0.000 0.432 146 G N -0.564 108.215 108.800 -0.035 0.000 2.516 146 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.221 146 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.221 146 G C 0.794 175.672 174.900 -0.037 0.000 1.107 146 G CA 0.359 45.426 45.100 -0.054 0.000 0.747 146 G HN 0.564 nan 8.290 nan 0.000 0.567 147 E N 0.582 120.771 120.200 -0.018 0.000 2.594 147 E HA 0.135 4.485 4.350 -0.000 0.000 0.300 147 E C 0.159 176.745 176.600 -0.023 0.000 1.568 147 E CA 0.005 56.398 56.400 -0.012 0.000 1.811 147 E CB 0.009 29.708 29.700 -0.001 0.000 1.458 147 E HN 0.538 nan 8.360 nan 0.000 0.470 148 E N 0.855 121.029 120.200 -0.043 0.000 2.876 148 E HA 0.119 4.469 4.350 -0.000 0.000 0.208 148 E C -0.101 176.470 176.600 -0.047 0.000 0.981 148 E CA -0.139 56.234 56.400 -0.045 0.000 1.174 148 E CB 0.769 30.431 29.700 -0.063 0.000 1.047 148 E HN 0.024 nan 8.360 nan 0.000 0.477 149 R N 2.094 122.572 120.500 -0.037 0.000 2.471 149 R HA 0.297 4.637 4.340 -0.000 0.000 0.292 149 R C -0.427 175.865 176.300 -0.013 0.000 1.192 149 R CA 0.169 56.252 56.100 -0.028 0.000 1.257 149 R CB 0.641 30.927 30.300 -0.023 0.000 1.130 149 R HN 0.157 nan 8.270 nan 0.000 0.558 150 Q N 0.000 119.793 119.800 -0.011 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 150 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481