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 3hh7_1_A DATA FIRST_RESID 1 DATA SEQUENCE TKcYNHQSTT PETTEIcPDS GYFcYKSSWI DGREGRIERG cTFTcPELTP DATA SEQUENCE NGKYVYccRR DKcNQ 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 0.000 174.702 174.700 0.004 0.000 1.109 1 T CA 0.000 62.125 62.100 0.041 0.000 1.349 1 T CB 0.000 68.926 68.868 0.097 0.000 0.612 2 K N 2.140 122.532 120.400 -0.014 0.000 2.413 2 K HA 0.756 5.078 4.320 0.004 0.000 0.257 2 K C -1.108 175.446 176.600 -0.077 0.000 0.946 2 K CA -0.495 55.759 56.287 -0.055 0.000 0.823 2 K CB 0.890 33.342 32.500 -0.079 0.000 1.109 2 K HN 0.738 nan 8.250 nan 0.000 0.427 3 c N 3.414 121.970 118.600 -0.074 0.000 2.561 3 c HA 0.437 5.010 4.570 0.004 0.000 0.319 3 c C -0.738 173.298 174.090 -0.090 0.000 1.198 3 c CA -1.048 55.245 56.329 -0.059 0.000 1.665 3 c CB 0.272 42.789 42.510 0.012 0.000 2.258 3 c HN 0.773 nan 8.230 nan 0.000 0.493 4 Y N 2.812 123.146 120.300 0.055 0.000 2.578 4 Y HA 0.146 4.698 4.550 0.003 0.000 0.339 4 Y C 1.565 177.483 175.900 0.030 0.000 1.231 4 Y CA 0.809 58.974 58.100 0.108 0.000 1.461 4 Y CB 0.542 39.116 38.460 0.190 0.000 1.323 4 Y HN 0.796 nan 8.280 nan 0.000 0.590 5 N N 0.557 119.414 118.700 0.262 0.000 2.167 5 N HA -0.055 4.687 4.740 0.004 0.000 0.234 5 N C -0.568 175.005 175.510 0.104 0.000 1.312 5 N CA -0.316 52.789 53.050 0.092 0.000 0.861 5 N CB -0.392 38.129 38.487 0.057 0.000 1.217 5 N HN 0.692 nan 8.380 nan 0.000 0.504 6 H N 0.203 119.313 119.070 0.067 0.000 2.707 6 H HA 0.321 4.878 4.556 0.003 0.000 0.359 6 H C -0.731 174.607 175.328 0.016 0.000 1.113 6 H CA -0.040 56.032 56.048 0.039 0.000 1.422 6 H CB 0.635 30.420 29.762 0.038 0.000 1.443 6 H HN 0.069 nan 8.280 nan 0.000 0.591 7 Q N 2.034 121.846 119.800 0.020 0.000 2.261 7 Q HA 0.224 4.566 4.340 0.004 0.000 0.252 7 Q C 0.481 176.449 176.000 -0.053 0.000 0.915 7 Q CA -0.285 55.497 55.803 -0.035 0.000 0.915 7 Q CB 1.266 30.016 28.738 0.019 0.000 1.204 7 Q HN 0.926 nan 8.270 nan 0.000 0.421 8 S N 0.711 116.341 115.700 -0.116 0.000 4.137 8 S HA -0.316 4.156 4.470 0.004 0.000 0.550 8 S C 1.091 175.666 174.600 -0.040 0.000 1.887 8 S CA 1.938 60.071 58.200 -0.112 0.000 4.230 8 S CB -1.485 61.644 63.200 -0.118 0.000 0.378 8 S HN 0.963 nan 8.310 nan 0.000 0.490 9 T N 0.436 114.982 114.554 -0.013 0.000 3.186 9 T HA 0.420 4.772 4.350 0.004 0.000 0.257 9 T C 0.572 175.304 174.700 0.053 0.000 1.029 9 T CA 0.723 62.837 62.100 0.023 0.000 0.916 9 T CB -0.637 68.226 68.868 -0.009 0.000 1.041 9 T HN 1.001 nan 8.240 nan 0.000 0.562 10 T N 0.806 115.410 114.554 0.085 0.000 2.802 10 T HA 0.367 4.719 4.350 0.004 0.000 0.305 10 T C -2.627 172.111 174.700 0.064 0.000 1.053 10 T CA -1.293 60.851 62.100 0.074 0.000 1.058 10 T CB -0.247 68.671 68.868 0.083 0.000 0.988 10 T HN 0.005 nan 8.240 nan 0.000 0.539 11 P HA 0.136 nan 4.420 nan 0.000 0.265 11 P C -0.031 177.139 177.300 -0.218 0.000 1.193 11 P CA -0.097 62.956 63.100 -0.079 0.000 0.765 11 P CB 0.173 31.847 31.700 -0.043 0.000 0.823 12 E N 1.115 121.059 120.200 -0.428 0.000 2.529 12 E HA 0.123 4.475 4.350 0.004 0.000 0.259 12 E C 0.252 176.721 176.600 -0.219 0.000 0.966 12 E CA 0.714 56.680 56.400 -0.724 0.000 0.937 12 E CB 0.133 29.616 29.700 -0.361 0.000 0.923 12 E HN 0.494 nan 8.360 nan 0.000 0.468 13 T N -0.213 114.317 114.554 -0.039 0.000 2.896 13 T HA 0.604 4.957 4.350 0.004 0.000 0.297 13 T C -0.242 174.561 174.700 0.171 0.000 1.108 13 T CA -1.039 61.114 62.100 0.088 0.000 1.004 13 T CB 1.930 70.850 68.868 0.086 0.000 1.159 13 T HN 0.430 nan 8.240 nan 0.000 0.499 14 T N -1.268 113.320 114.554 0.055 0.000 2.916 14 T HA 0.826 5.178 4.350 0.004 0.000 0.292 14 T C -1.028 173.667 174.700 -0.009 0.000 1.064 14 T CA -0.927 61.168 62.100 -0.009 0.000 1.011 14 T CB 2.080 70.867 68.868 -0.135 0.000 1.152 14 T HN 1.074 nan 8.240 nan 0.000 0.510 15 E N 0.774 120.959 120.200 -0.026 0.000 2.367 15 E HA 0.607 4.959 4.350 0.004 0.000 0.273 15 E C -1.292 175.279 176.600 -0.048 0.000 0.903 15 E CA -1.208 55.175 56.400 -0.028 0.000 0.764 15 E CB 1.876 31.567 29.700 -0.014 0.000 1.252 15 E HN 0.644 nan 8.360 nan 0.000 0.446 16 I N 2.041 122.579 120.570 -0.054 0.000 2.325 16 I HA 0.207 4.379 4.170 0.004 0.000 0.291 16 I C -0.026 176.030 176.117 -0.100 0.000 1.019 16 I CA -0.903 60.359 61.300 -0.064 0.000 1.302 16 I CB 0.850 38.817 38.000 -0.055 0.000 1.401 16 I HN 0.590 nan 8.210 nan 0.000 0.485 17 c N 7.663 126.193 118.600 -0.118 0.000 2.676 17 c HA 0.108 4.680 4.570 0.004 0.000 0.416 17 c C -0.437 173.442 174.090 -0.352 0.000 1.299 17 c CA -0.581 55.592 56.329 -0.261 0.000 2.048 17 c CB -0.105 42.298 42.510 -0.179 0.000 2.713 17 c HN 0.646 nan 8.230 nan 0.000 0.624 18 P HA -0.010 nan 4.420 nan 0.000 0.215 18 P C -0.046 177.107 177.300 -0.244 0.000 1.157 18 P CA 1.435 64.294 63.100 -0.400 0.000 0.859 18 P CB 0.207 31.653 31.700 -0.423 0.000 0.786 19 D N -3.164 117.091 120.400 -0.242 0.000 2.493 19 D HA 0.242 4.884 4.640 0.004 0.000 0.239 19 D C 0.869 177.339 176.300 0.284 0.000 1.049 19 D CA -0.422 53.660 54.000 0.137 0.000 1.008 19 D CB 1.167 42.160 40.800 0.321 0.000 1.398 19 D HN -0.256 nan 8.370 nan 0.000 0.513 20 S N -0.773 115.045 115.700 0.198 0.000 2.428 20 S HA 0.031 4.503 4.470 0.004 0.000 0.230 20 S C 1.736 176.460 174.600 0.206 0.000 1.014 20 S CA 0.388 58.688 58.200 0.167 0.000 0.957 20 S CB -0.170 63.089 63.200 0.098 0.000 0.784 20 S HN 0.499 nan 8.310 nan 0.000 0.499 21 G N 0.366 109.289 108.800 0.205 0.000 3.374 21 G HA2 0.331 4.293 3.960 0.004 0.000 0.252 21 G HA3 0.331 4.293 3.960 0.004 0.000 0.252 21 G C -0.559 174.371 174.900 0.050 0.000 1.326 21 G CA -0.354 44.818 45.100 0.119 0.000 1.133 21 G HN 0.442 nan 8.290 nan 0.000 0.528 22 Y N -0.094 120.283 120.300 0.129 0.000 2.429 22 Y HA 0.616 5.168 4.550 0.003 0.000 0.342 22 Y C 0.063 176.043 175.900 0.134 0.000 1.004 22 Y CA -1.194 56.925 58.100 0.032 0.000 1.075 22 Y CB 1.677 40.145 38.460 0.013 0.000 1.214 22 Y HN 0.195 nan 8.280 nan 0.000 0.455 23 F N -1.198 118.874 119.950 0.203 0.000 2.790 23 F HA 0.852 5.381 4.527 0.004 0.000 0.337 23 F C -1.098 174.793 175.800 0.151 0.000 1.163 23 F CA -1.891 56.186 58.000 0.128 0.000 0.997 23 F CB 0.252 39.285 39.000 0.054 0.000 1.437 23 F HN 0.277 nan 8.300 nan 0.000 0.512 24 c N 0.610 119.421 118.600 0.352 0.000 2.365 24 c HA 0.777 5.350 4.570 0.004 0.000 0.349 24 c C -0.737 173.543 174.090 0.318 0.000 1.191 24 c CA -0.707 55.758 56.329 0.226 0.000 2.114 24 c CB 0.519 43.114 42.510 0.142 0.000 2.367 24 c HN 0.823 nan 8.230 nan 0.000 0.530 25 Y N -0.535 119.833 120.300 0.113 0.000 2.581 25 Y HA 0.772 5.324 4.550 0.003 0.000 0.345 25 Y C -0.829 175.166 175.900 0.158 0.000 1.036 25 Y CA -1.180 56.993 58.100 0.123 0.000 1.042 25 Y CB 1.239 39.755 38.460 0.093 0.000 1.289 25 Y HN 0.640 nan 8.280 nan 0.000 0.471 26 K N 2.030 122.593 120.400 0.271 0.000 2.507 26 K HA 0.575 4.897 4.320 0.004 0.000 0.251 26 K C -1.724 175.111 176.600 0.391 0.000 0.943 26 K CA -0.632 55.797 56.287 0.237 0.000 0.794 26 K CB 1.894 34.594 32.500 0.333 0.000 1.188 26 K HN 0.818 nan 8.250 nan 0.000 0.428 27 S N 2.355 118.240 115.700 0.308 0.000 2.605 27 S HA 0.358 4.830 4.470 0.004 0.000 0.308 27 S C -1.444 173.246 174.600 0.151 0.000 1.113 27 S CA -0.516 57.835 58.200 0.251 0.000 1.049 27 S CB 1.442 64.847 63.200 0.342 0.000 1.001 27 S HN 0.536 nan 8.310 nan 0.000 0.480 28 S N 5.460 121.016 115.700 -0.240 0.000 2.449 28 S HA 0.830 5.302 4.470 0.004 0.000 0.310 28 S C -0.913 173.678 174.600 -0.016 0.000 1.096 28 S CA -0.685 57.315 58.200 -0.333 0.000 1.095 28 S CB 0.237 62.864 63.200 -0.955 0.000 1.007 28 S HN 0.796 nan 8.310 nan 0.000 0.474 29 W N 3.934 125.128 121.300 -0.177 0.000 3.038 29 W HA 0.792 5.453 4.660 0.001 0.000 0.347 29 W C -2.170 174.307 176.519 -0.070 0.000 1.219 29 W CA -1.243 56.038 57.345 -0.106 0.000 1.142 29 W CB 0.512 29.928 29.460 -0.073 0.000 1.484 29 W HN 0.433 nan 8.180 nan 0.000 0.586 30 I N 2.299 122.909 120.570 0.067 0.000 2.378 30 I HA 0.169 4.342 4.170 0.004 0.000 0.291 30 I C -0.777 175.402 176.117 0.104 0.000 0.992 30 I CA -0.512 60.762 61.300 -0.043 0.000 1.154 30 I CB 1.448 39.450 38.000 0.004 0.000 1.315 30 I HN 0.354 nan 8.210 nan 0.000 0.448 31 D N 5.580 125.981 120.400 0.001 0.000 2.443 31 D HA 0.464 5.107 4.640 0.004 0.000 0.221 31 D C 0.781 177.105 176.300 0.041 0.000 1.097 31 D CA 0.717 54.782 54.000 0.108 0.000 0.865 31 D CB 0.866 41.741 40.800 0.125 0.000 1.034 31 D HN 0.780 nan 8.370 nan 0.000 0.511 32 G N 5.277 114.107 108.800 0.051 0.000 3.274 32 G HA2 -0.371 3.591 3.960 0.004 0.000 0.313 32 G HA3 -0.371 3.591 3.960 0.004 0.000 0.313 32 G C 1.017 175.923 174.900 0.010 0.000 1.295 32 G CA 0.444 45.559 45.100 0.026 0.000 1.004 32 G HN 0.551 nan 8.290 nan 0.000 0.614 33 R N 1.163 121.659 120.500 -0.007 0.000 2.509 33 R HA 0.339 4.681 4.340 0.004 0.000 0.297 33 R C 0.567 176.841 176.300 -0.043 0.000 0.951 33 R CA 0.357 56.446 56.100 -0.018 0.000 1.103 33 R CB 0.950 31.241 30.300 -0.014 0.000 1.283 33 R HN 0.532 nan 8.270 nan 0.000 0.534 34 E N 1.031 121.195 120.200 -0.060 0.000 2.146 34 E HA 0.256 4.608 4.350 0.004 0.000 0.282 34 E C -0.385 176.108 176.600 -0.179 0.000 0.989 34 E CA -0.537 55.803 56.400 -0.099 0.000 0.799 34 E CB 1.123 30.770 29.700 -0.087 0.000 1.088 34 E HN 0.192 nan 8.360 nan 0.000 0.397 35 G N 4.337 113.023 108.800 -0.191 0.000 2.403 35 G HA2 0.278 4.240 3.960 0.004 0.000 0.259 35 G HA3 0.278 4.240 3.960 0.004 0.000 0.259 35 G C -0.471 174.181 174.900 -0.413 0.000 1.244 35 G CA -0.382 44.549 45.100 -0.282 0.000 0.849 35 G HN 0.533 nan 8.290 nan 0.000 0.532 36 R N 0.953 121.019 120.500 -0.724 0.000 2.771 36 R HA 0.542 4.884 4.340 0.004 0.000 0.274 36 R C -1.016 174.721 176.300 -0.938 0.000 0.987 36 R CA -0.829 54.735 56.100 -0.893 0.000 0.908 36 R CB 2.471 32.027 30.300 -1.240 0.000 1.213 36 R HN 0.428 nan 8.270 nan 0.000 0.468 37 I N 0.910 121.156 120.570 -0.539 0.000 2.498 37 I HA 0.311 4.484 4.170 0.004 0.000 0.290 37 I C -0.525 175.574 176.117 -0.030 0.000 1.032 37 I CA -0.597 60.560 61.300 -0.239 0.000 1.073 37 I CB 2.348 40.249 38.000 -0.164 0.000 1.251 37 I HN 0.525 nan 8.210 nan 0.000 0.426 38 E N 6.432 126.787 120.200 0.259 0.000 2.183 38 E HA 0.612 4.964 4.350 0.004 0.000 0.271 38 E C -1.166 175.420 176.600 -0.025 0.000 0.919 38 E CA -0.725 55.812 56.400 0.228 0.000 0.781 38 E CB 1.723 31.701 29.700 0.464 0.000 1.140 38 E HN 0.510 nan 8.360 nan 0.000 0.402 39 R N 1.862 122.227 120.500 -0.225 0.000 2.744 39 R HA 0.779 5.121 4.340 0.004 0.000 0.279 39 R C -0.545 175.422 176.300 -0.555 0.000 0.977 39 R CA -0.812 54.999 56.100 -0.481 0.000 0.906 39 R CB 2.343 32.475 30.300 -0.281 0.000 1.197 39 R HN 0.703 nan 8.270 nan 0.000 0.463 40 G N 0.349 108.673 108.800 -0.793 0.000 2.317 40 G HA2 0.189 4.151 3.960 0.004 0.000 0.293 40 G HA3 0.189 4.151 3.960 0.004 0.000 0.293 40 G C -1.256 173.595 174.900 -0.081 0.000 1.287 40 G CA -0.790 44.130 45.100 -0.300 0.000 0.850 40 G HN 0.623 nan 8.290 nan 0.000 0.515 41 c N -0.013 118.640 118.600 0.088 0.000 2.605 41 c HA 0.855 5.427 4.570 0.004 0.000 0.404 41 c C 0.955 175.190 174.090 0.242 0.000 1.284 41 c CA 0.493 56.923 56.329 0.168 0.000 2.199 41 c CB 0.607 43.183 42.510 0.110 0.000 2.647 41 c HN 0.986 nan 8.230 nan 0.000 0.604 42 T N 0.596 115.186 114.554 0.062 0.000 2.840 42 T HA 0.499 4.851 4.350 0.004 0.000 0.317 42 T C -0.092 174.072 174.700 -0.894 0.000 1.401 42 T CA -0.492 61.396 62.100 -0.354 0.000 1.028 42 T CB 0.765 69.341 68.868 -0.486 0.000 1.317 42 T HN 0.562 nan 8.240 nan 0.000 0.495 43 F N 0.904 120.327 119.950 -0.878 0.000 2.695 43 F HA 0.568 5.098 4.527 0.004 0.000 0.303 43 F C 0.588 176.126 175.800 -0.437 0.000 1.091 43 F CA -0.407 57.055 58.000 -0.897 0.000 1.300 43 F CB 0.025 38.502 39.000 -0.872 0.000 1.071 43 F HN 0.491 nan 8.300 nan 0.000 0.578 44 T N 0.636 114.867 114.554 -0.538 0.000 2.916 44 T HA 0.371 4.723 4.350 0.004 0.000 0.298 44 T C -0.940 173.722 174.700 -0.064 0.000 1.031 44 T CA -0.742 61.300 62.100 -0.098 0.000 0.993 44 T CB 1.025 69.799 68.868 -0.157 0.000 1.045 44 T HN 0.257 nan 8.240 nan 0.000 0.454 45 c N 7.325 126.050 118.600 0.208 0.000 2.566 45 c HA 0.555 5.127 4.570 0.004 0.000 0.393 45 c C -1.968 172.095 174.090 -0.045 0.000 1.309 45 c CA -1.381 55.037 56.329 0.148 0.000 1.801 45 c CB -0.610 41.985 42.510 0.142 0.000 2.493 45 c HN 0.720 nan 8.230 nan 0.000 0.575 46 P HA 0.142 nan 4.420 nan 0.000 0.266 46 P C -0.431 176.815 177.300 -0.091 0.000 1.195 46 P CA 0.264 63.246 63.100 -0.198 0.000 0.768 46 P CB 0.440 31.965 31.700 -0.291 0.000 0.838 47 E N 1.747 121.889 120.200 -0.097 0.000 2.415 47 E HA 0.072 4.425 4.350 0.004 0.000 0.262 47 E C -0.869 175.704 176.600 -0.046 0.000 1.038 47 E CA -0.146 56.219 56.400 -0.058 0.000 0.921 47 E CB 0.089 29.750 29.700 -0.066 0.000 0.950 47 E HN 0.219 nan 8.360 nan 0.000 0.438 48 L N 4.953 126.170 121.223 -0.009 0.000 2.268 48 L HA 0.296 4.638 4.340 0.004 0.000 0.289 48 L C -0.142 176.723 176.870 -0.008 0.000 1.064 48 L CA 0.079 54.924 54.840 0.009 0.000 0.824 48 L CB 0.142 42.231 42.059 0.050 0.000 1.202 48 L HN 0.700 nan 8.230 nan 0.000 0.433 49 T N 2.327 116.861 114.554 -0.033 0.000 2.849 49 T HA 0.385 4.737 4.350 0.004 0.000 0.284 49 T C -1.556 173.141 174.700 -0.005 0.000 1.004 49 T CA -1.388 60.688 62.100 -0.039 0.000 1.021 49 T CB 0.675 69.490 68.868 -0.088 0.000 1.013 49 T HN 0.464 nan 8.240 nan 0.000 0.527 50 P HA -0.076 nan 4.420 nan 0.000 0.217 50 P C 1.011 178.332 177.300 0.036 0.000 1.148 50 P CA 0.936 64.045 63.100 0.016 0.000 0.828 50 P CB -0.020 31.686 31.700 0.010 0.000 0.783 51 N N -1.126 117.601 118.700 0.045 0.000 2.398 51 N HA 0.054 4.796 4.740 0.004 0.000 0.188 51 N C 1.059 176.657 175.510 0.146 0.000 1.122 51 N CA 0.355 53.461 53.050 0.094 0.000 0.866 51 N CB -0.169 38.391 38.487 0.121 0.000 0.970 51 N HN 0.099 nan 8.380 nan 0.000 0.462 52 G N 0.400 109.266 108.800 0.109 0.000 2.467 52 G HA2 0.121 4.083 3.960 0.004 0.000 0.257 52 G HA3 0.121 4.083 3.960 0.004 0.000 0.257 52 G C 0.795 175.753 174.900 0.096 0.000 1.227 52 G CA -0.332 44.847 45.100 0.132 0.000 0.835 52 G HN 0.024 nan 8.290 nan 0.000 0.556 53 K N 0.190 120.629 120.400 0.065 0.000 2.121 53 K HA 0.125 4.448 4.320 0.004 0.000 0.203 53 K C -0.034 176.665 176.600 0.165 0.000 1.041 53 K CA 0.935 57.266 56.287 0.072 0.000 0.969 53 K CB 0.229 32.744 32.500 0.025 0.000 0.799 53 K HN 0.715 nan 8.250 nan 0.000 0.456 54 Y N -2.622 117.746 120.300 0.114 0.000 2.656 54 Y HA 0.560 5.113 4.550 0.005 0.000 0.334 54 Y C -1.254 174.739 175.900 0.155 0.000 1.179 54 Y CA -1.558 56.609 58.100 0.112 0.000 1.050 54 Y CB 1.085 39.596 38.460 0.086 0.000 1.308 54 Y HN -0.346 nan 8.280 nan 0.000 0.456 55 V N 2.698 122.857 119.914 0.408 0.000 2.656 55 V HA 0.450 4.572 4.120 0.004 0.000 0.307 55 V C -1.683 174.702 176.094 0.486 0.000 1.051 55 V CA -0.730 61.797 62.300 0.378 0.000 0.893 55 V CB 1.783 33.729 31.823 0.205 0.000 0.999 55 V HN 0.784 nan 8.190 nan 0.000 0.426 56 Y N 4.167 124.675 120.300 0.346 0.000 2.373 56 Y HA 0.688 5.239 4.550 0.003 0.000 0.336 56 Y C -0.582 175.468 175.900 0.250 0.000 0.979 56 Y CA -1.150 57.092 58.100 0.238 0.000 1.080 56 Y CB 1.692 40.267 38.460 0.191 0.000 1.190 56 Y HN 0.662 nan 8.280 nan 0.000 0.446 57 c N 5.562 124.012 118.600 -0.251 0.000 2.369 57 c HA 0.828 5.400 4.570 0.004 0.000 0.322 57 c C -0.598 173.214 174.090 -0.462 0.000 1.258 57 c CA -0.963 55.272 56.329 -0.156 0.000 1.487 57 c CB -0.677 41.855 42.510 0.037 0.000 2.165 57 c HN 1.006 nan 8.230 nan 0.000 0.483 58 c N 2.649 121.077 118.600 -0.286 0.000 3.239 58 c HA 0.648 5.220 4.570 0.004 0.000 0.317 58 c C 0.661 174.742 174.090 -0.015 0.000 1.310 58 c CA -0.809 55.357 56.329 -0.272 0.000 1.371 58 c CB 1.485 43.743 42.510 -0.419 0.000 1.714 58 c HN 0.989 nan 8.230 nan 0.000 0.473 59 R N -0.285 120.211 120.500 -0.006 0.000 2.225 59 R HA 0.191 4.533 4.340 0.004 0.000 0.194 59 R C 0.448 176.795 176.300 0.079 0.000 0.957 59 R CA -0.085 56.058 56.100 0.071 0.000 1.042 59 R CB 0.074 30.392 30.300 0.030 0.000 1.004 59 R HN 0.606 nan 8.270 nan 0.000 0.509 60 R N 1.955 122.493 120.500 0.062 0.000 2.594 60 R HA 0.060 4.403 4.340 0.004 0.000 0.272 60 R C -0.445 175.892 176.300 0.062 0.000 1.074 60 R CA -0.181 55.956 56.100 0.061 0.000 1.105 60 R CB 0.119 30.456 30.300 0.063 0.000 1.008 60 R HN -0.023 nan 8.270 nan 0.000 0.472 61 D N 2.356 122.779 120.400 0.039 0.000 2.533 61 D HA -0.030 4.612 4.640 0.004 0.000 0.236 61 D C 0.486 176.786 176.300 0.001 0.000 1.137 61 D CA 0.839 54.843 54.000 0.006 0.000 0.867 61 D CB 0.316 41.108 40.800 -0.013 0.000 1.170 61 D HN 0.299 nan 8.370 nan 0.000 0.474 62 K N 0.602 120.966 120.400 -0.060 0.000 3.160 62 K HA -0.248 4.074 4.320 0.004 0.000 0.280 62 K C 1.131 177.864 176.600 0.221 0.000 1.154 62 K CA 0.753 56.997 56.287 -0.073 0.000 0.822 62 K CB -2.173 30.242 32.500 -0.141 0.000 1.239 62 K HN 0.696 nan 8.250 nan 0.000 0.489 63 c N -0.023 118.691 118.600 0.190 0.000 2.481 63 c HA 0.038 4.610 4.570 0.004 0.000 0.275 63 c C 1.399 175.695 174.090 0.343 0.000 1.419 63 c CA 0.444 56.916 56.329 0.238 0.000 1.773 63 c CB -0.725 41.889 42.510 0.172 0.000 1.862 63 c HN 0.546 nan 8.230 nan 0.000 0.530 64 N N 0.753 119.669 118.700 0.360 0.000 2.451 64 N HA 0.070 4.812 4.740 0.004 0.000 0.264 64 N C 0.150 175.831 175.510 0.285 0.000 1.167 64 N CA -0.101 53.160 53.050 0.352 0.000 0.898 64 N CB -0.498 38.129 38.487 0.233 0.000 1.176 64 N HN 0.779 nan 8.380 nan 0.000 0.507 65 Q N 0.000 119.928 119.800 0.213 0.000 0.000 65 Q HA 0.000 4.342 4.340 0.004 0.000 0.000 65 Q CA 0.000 55.700 55.803 -0.171 0.000 0.000 65 Q CB 0.000 28.617 28.738 -0.201 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000