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 2hnw_1_B DATA FIRST_RESID 7 DATA SEQUENCE VRTCLPcGPG GKGRcFGPSI ccGDELGcFV GTAEALRcQE ENYLPSPCQS DATA SEQUENCE GQKPCGSGGR cAAAGICcSP DGcHEDPAcD 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.085 176.094 -0.015 0.000 1.182 7 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 7 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 8 R N 1.134 121.624 120.500 -0.016 0.000 2.640 8 R HA 0.432 4.772 4.340 -0.000 0.000 0.270 8 R C 0.031 176.312 176.300 -0.031 0.000 1.024 8 R CA -0.167 55.920 56.100 -0.020 0.000 1.085 8 R CB -0.012 30.277 30.300 -0.017 0.000 0.963 8 R HN 0.619 nan 8.270 nan 0.000 0.426 9 T N 1.563 116.096 114.554 -0.035 0.000 2.813 9 T HA 0.062 4.412 4.350 -0.000 0.000 0.297 9 T C 0.133 174.792 174.700 -0.068 0.000 1.036 9 T CA -0.419 61.649 62.100 -0.054 0.000 1.044 9 T CB 0.570 69.409 68.868 -0.047 0.000 0.993 9 T HN 0.615 nan 8.240 nan 0.000 0.535 10 C N 3.975 123.208 119.300 -0.111 0.000 2.492 10 C HA 0.291 4.751 4.460 -0.000 0.000 0.362 10 C C 0.149 175.081 174.990 -0.097 0.000 1.207 10 C CA -1.097 57.846 59.018 -0.125 0.000 1.626 10 C CB -2.539 25.067 27.740 -0.224 0.000 2.239 10 C HN 0.711 nan 8.230 nan 0.000 0.547 11 L N 6.001 127.192 121.223 -0.054 0.000 4.459 11 L HA -0.150 4.190 4.340 -0.000 0.000 0.554 11 L C -1.259 175.599 176.870 -0.020 0.000 1.098 11 L CA 0.483 55.305 54.840 -0.029 0.000 0.521 11 L CB -1.054 40.995 42.059 -0.016 0.000 0.599 11 L HN 0.411 nan 8.230 nan 0.000 1.090 12 P HA 0.306 nan 4.420 nan 0.000 0.280 12 P C -0.183 177.132 177.300 0.024 0.000 1.278 12 P CA -0.117 62.991 63.100 0.013 0.000 0.787 12 P CB 0.981 32.688 31.700 0.011 0.000 1.163 13 c N -6.219 112.404 118.600 0.038 0.000 2.986 13 c HA 0.678 5.248 4.570 -0.000 0.000 0.326 13 c C 0.474 174.583 174.090 0.031 0.000 1.335 13 c CA 0.033 56.380 56.329 0.029 0.000 1.223 13 c CB 0.201 42.741 42.510 0.051 0.000 1.354 13 c HN 1.057 nan 8.230 nan 0.000 0.447 14 G N 0.609 109.388 108.800 -0.035 0.000 2.801 14 G HA2 0.058 4.018 3.960 -0.000 0.000 0.244 14 G HA3 0.058 4.018 3.960 -0.000 0.000 0.244 14 G C -2.686 172.200 174.900 -0.023 0.000 1.385 14 G CA -0.170 44.876 45.100 -0.089 0.000 0.894 14 G HN 1.070 nan 8.290 nan 0.000 0.562 15 P HA 0.300 nan 4.420 nan 0.000 0.253 15 P C 0.938 178.263 177.300 0.043 0.000 1.170 15 P CA 2.240 65.358 63.100 0.030 0.000 0.806 15 P CB -0.063 31.684 31.700 0.078 0.000 0.775 16 G N 3.610 112.424 108.800 0.022 0.000 2.143 16 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.248 16 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.248 16 G C 0.994 175.910 174.900 0.027 0.000 0.991 16 G CA 0.362 45.476 45.100 0.024 0.000 0.689 16 G HN 0.934 nan 8.290 nan 0.000 0.522 17 G N -0.397 108.418 108.800 0.026 0.000 2.200 17 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.268 17 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.268 17 G C 0.999 175.926 174.900 0.045 0.000 0.986 17 G CA 1.642 46.759 45.100 0.029 0.000 0.677 17 G HN 0.986 nan 8.290 nan 0.000 0.532 18 K N 0.427 120.860 120.400 0.055 0.000 2.589 18 K HA 0.243 4.563 4.320 -0.000 0.000 0.192 18 K C 1.368 178.022 176.600 0.091 0.000 1.029 18 K CA 0.423 56.747 56.287 0.063 0.000 1.031 18 K CB 0.105 32.640 32.500 0.059 0.000 0.821 18 K HN 0.432 nan 8.250 nan 0.000 0.502 19 G N 0.704 109.570 108.800 0.111 0.000 2.530 19 G HA2 0.338 4.298 3.960 -0.000 0.000 0.316 19 G HA3 0.338 4.298 3.960 -0.000 0.000 0.316 19 G C -0.675 174.317 174.900 0.152 0.000 1.298 19 G CA -0.738 44.459 45.100 0.162 0.000 0.948 19 G HN -0.033 nan 8.290 nan 0.000 0.486 20 R N 0.589 121.203 120.500 0.190 0.000 2.500 20 R HA 0.412 4.752 4.340 -0.000 0.000 0.277 20 R C -0.045 176.339 176.300 0.139 0.000 1.026 20 R CA -0.495 55.659 56.100 0.090 0.000 1.058 20 R CB 1.245 31.529 30.300 -0.027 0.000 1.078 20 R HN 0.519 nan 8.270 nan 0.000 0.509 21 c N 0.990 119.580 118.600 -0.016 0.000 2.595 21 c HA 0.370 4.940 4.570 -0.000 0.000 0.384 21 c C 0.904 174.892 174.090 -0.171 0.000 1.289 21 c CA -0.173 56.188 56.329 0.052 0.000 2.372 21 c CB -0.450 42.070 42.510 0.016 0.000 2.593 21 c HN 0.754 nan 8.230 nan 0.000 0.639 22 F N 0.370 120.346 119.950 0.044 0.000 2.901 22 F HA 0.465 4.992 4.527 0.000 0.000 0.329 22 F C 0.897 176.720 175.800 0.038 0.000 1.185 22 F CA 0.581 58.603 58.000 0.037 0.000 1.114 22 F CB 0.009 39.031 39.000 0.036 0.000 1.199 22 F HN 0.901 nan 8.300 nan 0.000 0.513 23 G N 0.345 109.243 108.800 0.163 0.000 2.327 23 G HA2 0.193 4.153 3.960 -0.000 0.000 0.291 23 G HA3 0.193 4.153 3.960 -0.000 0.000 0.291 23 G C -2.491 172.464 174.900 0.091 0.000 1.290 23 G CA -0.493 44.677 45.100 0.116 0.000 0.857 23 G HN -0.310 nan 8.290 nan 0.000 0.520 24 P HA 0.046 nan 4.420 nan 0.000 0.226 24 P C 0.912 178.254 177.300 0.070 0.000 1.153 24 P CA 2.007 65.147 63.100 0.066 0.000 0.777 24 P CB 0.370 32.100 31.700 0.050 0.000 0.794 25 S N -2.508 113.240 115.700 0.081 0.000 3.067 25 S HA 0.274 4.744 4.470 -0.000 0.000 0.253 25 S C -0.127 174.539 174.600 0.110 0.000 0.942 25 S CA -0.469 57.779 58.200 0.081 0.000 1.197 25 S CB -0.607 62.632 63.200 0.065 0.000 1.143 25 S HN -0.147 nan 8.310 nan 0.000 0.638 26 I N 2.344 122.997 120.570 0.139 0.000 2.382 26 I HA 0.478 4.648 4.170 -0.000 0.000 0.285 26 I C -0.448 175.820 176.117 0.252 0.000 1.007 26 I CA -0.714 60.691 61.300 0.175 0.000 1.142 26 I CB 1.208 39.304 38.000 0.159 0.000 1.289 26 I HN 0.483 nan 8.210 nan 0.000 0.453 27 c N 7.176 125.942 118.600 0.275 0.000 2.369 27 c HA 0.881 5.451 4.570 -0.000 0.000 0.322 27 c C -0.321 173.989 174.090 0.368 0.000 1.258 27 c CA -0.226 56.305 56.329 0.337 0.000 1.487 27 c CB -0.752 41.913 42.510 0.257 0.000 2.165 27 c HN 0.919 nan 8.230 nan 0.000 0.483 28 c N 3.696 122.480 118.600 0.308 0.000 3.090 28 c HA 1.027 5.597 4.570 -0.000 0.000 0.305 28 c C 0.275 174.457 174.090 0.153 0.000 1.292 28 c CA -0.307 56.084 56.329 0.104 0.000 1.482 28 c CB 1.290 43.670 42.510 -0.215 0.000 1.897 28 c HN 1.281 nan 8.230 nan 0.000 0.469 29 G N 0.372 109.198 108.800 0.044 0.000 2.704 29 G HA2 0.529 4.489 3.960 -0.000 0.000 0.293 29 G HA3 0.529 4.489 3.960 -0.000 0.000 0.293 29 G C -0.424 174.476 174.900 -0.001 0.000 1.421 29 G CA -0.328 44.809 45.100 0.062 0.000 0.870 29 G HN 0.601 nan 8.290 nan 0.000 0.492 30 D N 0.599 121.008 120.400 0.016 0.000 2.108 30 D HA -0.106 4.534 4.640 -0.000 0.000 0.190 30 D C 1.319 177.607 176.300 -0.020 0.000 0.995 30 D CA 1.282 55.279 54.000 -0.006 0.000 0.834 30 D CB 0.206 41.011 40.800 0.009 0.000 0.967 30 D HN 0.488 nan 8.370 nan 0.000 0.446 31 E N -0.073 120.125 120.200 -0.002 0.000 2.311 31 E HA 0.208 4.558 4.350 -0.000 0.000 0.198 31 E C 1.200 177.796 176.600 -0.005 0.000 1.115 31 E CA -0.011 56.386 56.400 -0.005 0.000 1.140 31 E CB 0.381 30.087 29.700 0.009 0.000 1.204 31 E HN 0.374 nan 8.360 nan 0.000 0.446 32 L N -1.332 119.871 121.223 -0.033 0.000 2.658 32 L HA 0.320 4.660 4.340 -0.000 0.000 0.222 32 L C 0.974 177.699 176.870 -0.243 0.000 1.033 32 L CA 0.387 55.189 54.840 -0.062 0.000 0.949 32 L CB 0.501 42.594 42.059 0.055 0.000 1.698 32 L HN 0.326 nan 8.230 nan 0.000 0.498 33 G N -0.266 108.391 108.800 -0.237 0.000 2.498 33 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.651 33 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.651 33 G C -1.156 173.505 174.900 -0.398 0.000 1.284 33 G CA -0.479 44.432 45.100 -0.316 0.000 0.950 33 G HN 0.072 nan 8.290 nan 0.000 0.511 34 c N 0.372 118.753 118.600 -0.366 0.000 2.281 34 c HA 0.668 5.238 4.570 -0.000 0.000 0.325 34 c C 0.131 174.062 174.090 -0.266 0.000 1.282 34 c CA -0.466 55.695 56.329 -0.280 0.000 1.640 34 c CB -0.987 41.394 42.510 -0.215 0.000 2.288 34 c HN 0.448 nan 8.230 nan 0.000 0.507 35 F N 4.383 124.323 119.950 -0.017 0.000 2.368 35 F HA 0.352 4.879 4.527 -0.000 0.000 0.362 35 F C 0.411 176.218 175.800 0.011 0.000 1.137 35 F CA -0.326 57.676 58.000 0.003 0.000 1.161 35 F CB 0.724 39.734 39.000 0.017 0.000 1.265 35 F HN 0.206 nan 8.300 nan 0.000 0.530 36 V N 3.300 123.312 119.914 0.164 0.000 2.333 36 V HA 0.495 4.615 4.120 -0.000 0.000 0.274 36 V C 0.562 176.717 176.094 0.101 0.000 1.028 36 V CA -0.658 61.708 62.300 0.109 0.000 0.851 36 V CB 0.777 32.637 31.823 0.061 0.000 1.000 36 V HN 0.968 nan 8.190 nan 0.000 0.456 37 G N 3.966 112.821 108.800 0.092 0.000 2.324 37 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.292 37 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.292 37 G C 0.108 175.044 174.900 0.060 0.000 1.079 37 G CA 0.461 45.600 45.100 0.066 0.000 1.026 37 G HN 1.185 nan 8.290 nan 0.000 0.506 38 T N -4.350 110.239 114.554 0.058 0.000 2.838 38 T HA 0.832 5.182 4.350 -0.000 0.000 0.292 38 T C 1.526 176.202 174.700 -0.039 0.000 1.113 38 T CA 0.247 62.364 62.100 0.028 0.000 1.008 38 T CB 1.435 70.349 68.868 0.076 0.000 1.259 38 T HN 1.530 nan 8.240 nan 0.000 0.520 39 A N 0.270 123.056 122.820 -0.058 0.000 2.054 39 A HA -0.168 4.152 4.320 -0.000 0.000 0.223 39 A C 1.907 179.396 177.584 -0.158 0.000 1.169 39 A CA 2.313 54.298 52.037 -0.087 0.000 0.655 39 A CB -1.116 17.838 19.000 -0.076 0.000 0.812 39 A HN 0.882 nan 8.150 nan 0.000 0.462 40 E N -0.246 119.777 120.200 -0.295 0.000 2.112 40 E HA 0.161 4.511 4.350 -0.000 0.000 0.190 40 E C 1.834 178.284 176.600 -0.251 0.000 0.979 40 E CA 0.945 57.069 56.400 -0.459 0.000 0.814 40 E CB -0.459 28.491 29.700 -1.251 0.000 0.762 40 E HN 0.540 nan 8.360 nan 0.000 0.460 41 A N 1.136 123.875 122.820 -0.135 0.000 2.236 41 A HA 0.046 4.366 4.320 -0.000 0.000 0.214 41 A C 1.610 179.186 177.584 -0.012 0.000 1.287 41 A CA 0.113 52.142 52.037 -0.014 0.000 0.909 41 A CB -0.993 18.035 19.000 0.048 0.000 0.839 41 A HN 0.293 nan 8.150 nan 0.000 0.486 42 L N -0.382 120.813 121.223 -0.047 0.000 1.925 42 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 42 L C 2.537 179.400 176.870 -0.012 0.000 1.082 42 L CA 1.566 56.387 54.840 -0.030 0.000 0.764 42 L CB -0.403 41.626 42.059 -0.050 0.000 0.887 42 L HN 0.410 nan 8.230 nan 0.000 0.432 43 R N -0.729 119.760 120.500 -0.019 0.000 2.174 43 R HA -0.243 4.097 4.340 -0.000 0.000 0.253 43 R C 2.005 178.312 176.300 0.011 0.000 1.165 43 R CA 1.692 57.786 56.100 -0.009 0.000 0.984 43 R CB -0.946 29.348 30.300 -0.011 0.000 0.873 43 R HN 0.566 nan 8.270 nan 0.000 0.456 44 c N 0.590 119.205 118.600 0.025 0.000 2.525 44 c HA 0.019 4.589 4.570 -0.000 0.000 0.279 44 c C 1.353 175.477 174.090 0.057 0.000 1.437 44 c CA 0.071 56.427 56.329 0.045 0.000 1.704 44 c CB -1.087 41.464 42.510 0.068 0.000 1.672 44 c HN 0.474 nan 8.230 nan 0.000 0.582 45 Q N 0.432 120.264 119.800 0.052 0.000 2.282 45 Q HA 0.018 4.358 4.340 -0.000 0.000 0.205 45 Q C 1.821 177.892 176.000 0.119 0.000 0.915 45 Q CA 0.204 56.055 55.803 0.080 0.000 0.949 45 Q CB 0.040 28.813 28.738 0.059 0.000 1.035 45 Q HN 0.720 nan 8.270 nan 0.000 0.484 46 E N 0.802 121.058 120.200 0.094 0.000 2.465 46 E HA -0.065 4.285 4.350 -0.000 0.000 0.209 46 E C 1.236 177.931 176.600 0.158 0.000 0.951 46 E CA -0.000 56.462 56.400 0.104 0.000 0.997 46 E CB 0.484 30.195 29.700 0.017 0.000 1.025 46 E HN 0.305 nan 8.360 nan 0.000 0.500 47 E N 0.664 120.929 120.200 0.109 0.000 2.478 47 E HA -0.126 4.224 4.350 -0.000 0.000 0.198 47 E C 0.856 177.506 176.600 0.083 0.000 1.046 47 E CA 0.722 57.170 56.400 0.079 0.000 0.870 47 E CB 0.141 29.868 29.700 0.045 0.000 0.818 47 E HN 0.238 nan 8.360 nan 0.000 0.527 48 N N -0.194 118.582 118.700 0.126 0.000 2.135 48 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 48 N C 0.296 175.752 175.510 -0.091 0.000 1.027 48 N CA 1.009 54.059 53.050 0.000 0.000 0.849 48 N CB -0.396 38.067 38.487 -0.041 0.000 1.002 48 N HN 0.201 nan 8.380 nan 0.000 0.425 49 Y N 0.749 121.050 120.300 0.000 0.000 2.706 49 Y HA 0.375 4.925 4.550 -0.000 0.000 0.362 49 Y C -0.221 175.677 175.900 -0.003 0.000 1.107 49 Y CA -0.082 58.017 58.100 -0.001 0.000 1.477 49 Y CB -0.594 37.865 38.460 -0.002 0.000 1.326 49 Y HN -0.041 nan 8.280 nan 0.000 0.499 50 L N 1.769 123.041 121.223 0.081 0.000 2.487 50 L HA 0.241 4.581 4.340 -0.000 0.000 0.261 50 L C -2.219 174.660 176.870 0.016 0.000 1.223 50 L CA -1.238 53.633 54.840 0.050 0.000 0.883 50 L CB 1.713 43.804 42.059 0.054 0.000 1.065 50 L HN -0.133 nan 8.230 nan 0.000 0.488 51 P HA -0.032 nan 4.420 nan 0.000 0.310 51 P C 0.447 177.745 177.300 -0.004 0.000 1.512 51 P CA 0.400 63.494 63.100 -0.010 0.000 0.753 51 P CB 0.069 31.759 31.700 -0.016 0.000 1.608 52 S N 1.129 116.829 115.700 0.000 0.000 2.625 52 S HA 0.297 4.767 4.470 -0.000 0.000 0.258 52 S C -1.942 172.657 174.600 -0.001 0.000 1.256 52 S CA -0.556 57.643 58.200 -0.002 0.000 0.983 52 S CB -1.409 61.789 63.200 -0.004 0.000 1.032 52 S HN 0.151 nan 8.310 nan 0.000 0.572 53 P HA -0.142 nan 4.420 nan 0.000 0.224 53 P C -1.100 176.191 177.300 -0.014 0.000 1.016 53 P CA 0.371 63.467 63.100 -0.007 0.000 0.793 53 P CB -0.397 31.302 31.700 -0.002 0.000 0.648 54 C N 4.063 123.346 119.300 -0.028 0.000 2.802 54 C HA 0.381 4.841 4.460 -0.000 0.000 0.307 54 C C -0.024 174.935 174.990 -0.051 0.000 1.222 54 C CA -0.739 58.258 59.018 -0.036 0.000 1.580 54 C CB 1.838 29.553 27.740 -0.042 0.000 2.119 54 C HN 0.622 nan 8.230 nan 0.000 0.479 55 Q N 2.581 122.355 119.800 -0.044 0.000 2.269 55 Q HA 0.078 4.418 4.340 -0.000 0.000 0.300 55 Q C 0.483 176.436 176.000 -0.078 0.000 1.070 55 Q CA 0.962 56.737 55.803 -0.046 0.000 0.957 55 Q CB 1.187 29.905 28.738 -0.033 0.000 1.131 55 Q HN 0.961 nan 8.270 nan 0.000 0.377 56 S N 2.056 117.707 115.700 -0.081 0.000 3.039 56 S HA 0.253 4.723 4.470 -0.000 0.000 0.251 56 S C 0.217 174.782 174.600 -0.059 0.000 1.064 56 S CA 0.860 58.985 58.200 -0.126 0.000 0.822 56 S CB -0.010 63.081 63.200 -0.183 0.000 0.802 56 S HN 1.036 nan 8.310 nan 0.000 0.519 57 G N 2.385 111.173 108.800 -0.021 0.000 2.502 57 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.273 57 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.273 57 G C 0.029 174.945 174.900 0.027 0.000 1.021 57 G CA 0.556 45.658 45.100 0.004 0.000 1.333 57 G HN 0.452 nan 8.290 nan 0.000 0.508 58 Q N -0.070 119.759 119.800 0.048 0.000 2.129 58 Q HA 0.334 4.674 4.340 -0.000 0.000 0.164 58 Q C 0.781 176.810 176.000 0.048 0.000 0.573 58 Q CA 1.002 56.844 55.803 0.065 0.000 0.812 58 Q CB 0.726 29.537 28.738 0.123 0.000 1.106 58 Q HN 0.781 nan 8.270 nan 0.000 0.405 59 K N 1.200 121.632 120.400 0.054 0.000 2.545 59 K HA 0.166 4.486 4.320 -0.000 0.000 0.287 59 K C -2.905 173.719 176.600 0.040 0.000 1.074 59 K CA -0.770 55.539 56.287 0.036 0.000 1.048 59 K CB 1.423 33.938 32.500 0.024 0.000 1.384 59 K HN -0.075 nan 8.250 nan 0.000 0.440 60 P HA 0.025 nan 4.420 nan 0.000 0.260 60 P C -0.274 177.045 177.300 0.032 0.000 1.207 60 P CA -0.096 63.027 63.100 0.037 0.000 0.780 60 P CB -0.153 31.565 31.700 0.030 0.000 0.789 61 C N 0.895 120.217 119.300 0.036 0.000 3.080 61 C HA 0.931 5.391 4.460 -0.000 0.000 0.307 61 C C 0.850 175.870 174.990 0.051 0.000 1.311 61 C CA 0.377 59.413 59.018 0.029 0.000 1.533 61 C CB 1.121 28.862 27.740 0.002 0.000 1.970 61 C HN 0.896 nan 8.230 nan 0.000 0.467 62 G N 1.134 109.974 108.800 0.068 0.000 2.641 62 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.254 62 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.254 62 G C 0.287 175.233 174.900 0.078 0.000 1.315 62 G CA 0.191 45.359 45.100 0.113 0.000 0.907 62 G HN 2.219 nan 8.290 nan 0.000 0.572 63 S N 0.844 116.589 115.700 0.075 0.000 3.149 63 S HA 0.483 4.953 4.470 -0.000 0.000 0.228 63 S C 1.521 176.152 174.600 0.051 0.000 1.393 63 S CA 1.222 59.450 58.200 0.045 0.000 1.224 63 S CB -1.144 62.069 63.200 0.021 0.000 1.112 63 S HN 2.525 nan 8.310 nan 0.000 0.502 64 G N 0.534 109.371 108.800 0.061 0.000 2.428 64 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.199 64 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.199 64 G C 0.389 175.340 174.900 0.085 0.000 1.005 64 G CA -0.321 44.817 45.100 0.063 0.000 0.671 64 G HN 0.923 nan 8.290 nan 0.000 0.485 65 G N 1.422 110.283 108.800 0.101 0.000 2.394 65 G HA2 0.556 4.515 3.960 -0.000 0.000 0.298 65 G HA3 0.556 4.515 3.960 -0.000 0.000 0.298 65 G C 0.299 175.256 174.900 0.094 0.000 1.087 65 G CA -0.269 44.898 45.100 0.113 0.000 1.035 65 G HN 0.451 nan 8.290 nan 0.000 0.420 66 R N 1.299 121.890 120.500 0.151 0.000 2.694 66 R HA 0.167 4.507 4.340 -0.000 0.000 0.268 66 R C 0.475 176.840 176.300 0.109 0.000 1.061 66 R CA -0.517 55.673 56.100 0.150 0.000 1.133 66 R CB 0.058 30.487 30.300 0.215 0.000 1.020 66 R HN 0.463 nan 8.270 nan 0.000 0.475 67 c N 2.284 120.917 118.600 0.055 0.000 2.592 67 c HA 0.175 4.745 4.570 -0.000 0.000 0.408 67 c C 1.689 175.765 174.090 -0.022 0.000 1.436 67 c CA 0.525 56.839 56.329 -0.024 0.000 1.595 67 c CB -0.979 41.524 42.510 -0.012 0.000 2.487 67 c HN 0.882 nan 8.230 nan 0.000 0.610 68 A N 3.234 125.891 122.820 -0.271 0.000 1.938 68 A HA 0.673 4.993 4.320 -0.000 0.000 0.207 68 A C 0.916 178.361 177.584 -0.231 0.000 1.292 68 A CA 0.980 52.694 52.037 -0.539 0.000 0.700 68 A CB -0.108 18.091 19.000 -1.335 0.000 0.947 68 A HN 1.065 nan 8.150 nan 0.000 0.476 69 A N -1.665 121.023 122.820 -0.220 0.000 2.569 69 A HA 0.683 5.003 4.320 -0.000 0.000 0.290 69 A C 0.196 177.710 177.584 -0.116 0.000 1.136 69 A CA -0.189 51.765 52.037 -0.138 0.000 0.710 69 A CB 0.160 19.061 19.000 -0.164 0.000 1.303 69 A HN 1.653 nan 8.150 nan 0.000 0.413 70 A N 0.053 122.821 122.820 -0.085 0.000 2.488 70 A HA 0.417 4.737 4.320 -0.000 0.000 0.285 70 A C 1.579 179.112 177.584 -0.086 0.000 1.059 70 A CA 1.469 53.463 52.037 -0.072 0.000 0.977 70 A CB -1.560 17.404 19.000 -0.060 0.000 0.908 70 A HN 2.819 nan 8.150 nan 0.000 0.514 71 G N 1.614 110.363 108.800 -0.085 0.000 2.198 71 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 71 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 71 G C -0.113 174.706 174.900 -0.134 0.000 1.042 71 G CA 0.424 45.468 45.100 -0.094 0.000 0.791 71 G HN 1.126 nan 8.290 nan 0.000 0.502 72 I N 0.036 120.505 120.570 -0.168 0.000 2.493 72 I HA 0.239 4.409 4.170 -0.000 0.000 0.279 72 I C 0.637 176.583 176.117 -0.287 0.000 1.045 72 I CA -0.908 60.255 61.300 -0.228 0.000 1.106 72 I CB 1.728 39.599 38.000 -0.215 0.000 1.216 72 I HN 0.167 nan 8.210 nan 0.000 0.459 73 C N 6.733 125.785 119.300 -0.413 0.000 2.428 73 C HA 0.239 4.699 4.460 -0.000 0.000 0.362 73 C C 0.743 175.514 174.990 -0.364 0.000 1.114 73 C CA -0.308 58.459 59.018 -0.417 0.000 1.473 73 C CB -1.363 25.999 27.740 -0.629 0.000 2.003 73 C HN 0.879 nan 8.230 nan 0.000 0.526 74 c N 6.365 124.816 118.600 -0.249 0.000 2.206 74 c HA 0.566 5.136 4.570 -0.000 0.000 0.324 74 c C 0.745 174.776 174.090 -0.097 0.000 1.120 74 c CA -0.131 56.074 56.329 -0.206 0.000 1.546 74 c CB -1.127 41.156 42.510 -0.379 0.000 2.023 74 c HN 0.971 nan 8.230 nan 0.000 0.448 75 S N 5.527 121.252 115.700 0.041 0.000 2.652 75 S HA 0.499 4.969 4.470 -0.000 0.000 0.270 75 S C -1.317 173.356 174.600 0.121 0.000 1.243 75 S CA -0.994 57.271 58.200 0.109 0.000 0.999 75 S CB 1.216 64.484 63.200 0.114 0.000 0.973 75 S HN 0.697 nan 8.310 nan 0.000 0.544 76 P HA 0.081 nan 4.420 nan 0.000 0.244 76 P C -0.256 177.095 177.300 0.086 0.000 1.211 76 P CA 0.630 63.807 63.100 0.128 0.000 0.760 76 P CB -0.026 31.743 31.700 0.114 0.000 0.961 77 D N -1.258 119.186 120.400 0.072 0.000 2.473 77 D HA 0.229 4.869 4.640 -0.000 0.000 0.230 77 D C 1.296 177.624 176.300 0.046 0.000 1.097 77 D CA 0.447 54.478 54.000 0.051 0.000 0.861 77 D CB 1.402 42.225 40.800 0.038 0.000 1.114 77 D HN 0.195 nan 8.370 nan 0.000 0.500 78 G N -0.388 108.446 108.800 0.056 0.000 2.349 78 G HA2 0.423 4.383 3.960 -0.000 0.000 0.294 78 G HA3 0.423 4.383 3.960 -0.000 0.000 0.294 78 G C -1.830 173.114 174.900 0.074 0.000 1.380 78 G CA -0.498 44.633 45.100 0.052 0.000 0.811 78 G HN 0.160 nan 8.290 nan 0.000 0.519 79 c N 0.728 119.375 118.600 0.078 0.000 2.888 79 c HA 0.957 5.527 4.570 -0.000 0.000 0.308 79 c C -0.508 173.676 174.090 0.156 0.000 1.213 79 c CA -0.776 55.611 56.329 0.097 0.000 1.461 79 c CB 1.378 43.875 42.510 -0.022 0.000 1.934 79 c HN 1.134 nan 8.230 nan 0.000 0.474 80 H N -0.404 118.635 119.070 -0.051 0.000 2.959 80 H HA 0.608 5.164 4.556 -0.000 0.000 0.296 80 H C -1.392 173.905 175.328 -0.052 0.000 1.421 80 H CA -0.744 55.277 56.048 -0.044 0.000 1.206 80 H CB 0.540 30.284 29.762 -0.030 0.000 1.891 80 H HN 0.505 nan 8.280 nan 0.000 0.573 81 E N 1.141 121.312 120.200 -0.048 0.000 2.200 81 E HA 0.321 4.671 4.350 -0.000 0.000 0.283 81 E C -0.885 175.640 176.600 -0.126 0.000 1.015 81 E CA -0.395 55.939 56.400 -0.110 0.000 0.819 81 E CB 1.217 30.893 29.700 -0.038 0.000 1.081 81 E HN 0.420 nan 8.360 nan 0.000 0.397 82 D N 3.217 123.519 120.400 -0.163 0.000 2.375 82 D HA 0.134 4.774 4.640 -0.000 0.000 0.241 82 D C -1.853 174.398 176.300 -0.081 0.000 1.361 82 D CA -1.492 52.440 54.000 -0.113 0.000 0.995 82 D CB 2.003 42.710 40.800 -0.155 0.000 1.312 82 D HN 0.070 nan 8.370 nan 0.000 0.576 83 P HA -0.146 nan 4.420 nan 0.000 0.223 83 P C 1.053 178.332 177.300 -0.034 0.000 1.144 83 P CA 0.441 63.519 63.100 -0.038 0.000 0.783 83 P CB 0.334 32.019 31.700 -0.025 0.000 0.771 84 A N -0.782 122.018 122.820 -0.034 0.000 2.272 84 A HA -0.121 4.199 4.320 -0.000 0.000 0.213 84 A C 1.240 178.807 177.584 -0.029 0.000 1.183 84 A CA 0.782 52.805 52.037 -0.025 0.000 0.719 84 A CB -1.280 17.709 19.000 -0.020 0.000 0.771 84 A HN 0.315 nan 8.150 nan 0.000 0.484 85 c N 1.278 119.852 118.600 -0.043 0.000 2.376 85 c HA 0.648 5.218 4.570 -0.000 0.000 0.341 85 c C -0.417 173.652 174.090 -0.035 0.000 1.106 85 c CA -1.043 55.261 56.329 -0.042 0.000 1.631 85 c CB -1.433 41.037 42.510 -0.067 0.000 1.649 85 c HN 0.490 nan 8.230 nan 0.000 0.456 86 D N 0.000 120.386 120.400 -0.023 0.000 6.856 86 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 86 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 86 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 86 D HN 0.000 nan 8.370 nan 0.000 0.683