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 2hnv_1_E DATA FIRST_RESID 7 DATA SEQUENCE VRTcLPcGPG GKGRcFGPSI ccGDELGcFV GTAEALRcQE ENYLPSPcQS DATA SEQUENCE GVKPcGSGGR cAAAGIccSP DGcHEDPAcD P 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 0.000 176.076 176.094 -0.031 0.000 1.182 7 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 7 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 8 R N 1.067 121.549 120.500 -0.031 0.000 1.234 8 R HA -0.110 4.230 4.340 0.000 0.000 0.419 8 R C -0.377 175.892 176.300 -0.053 0.000 1.334 8 R CA 0.990 57.069 56.100 -0.035 0.000 1.106 8 R CB -1.139 29.144 30.300 -0.028 0.000 3.296 8 R HN 0.760 nan 8.270 nan 0.000 0.499 9 T N 4.982 119.502 114.554 -0.056 0.000 2.913 9 T HA 0.311 4.662 4.350 0.000 0.000 0.297 9 T C 0.996 175.645 174.700 -0.084 0.000 1.029 9 T CA -0.194 61.856 62.100 -0.083 0.000 1.104 9 T CB 0.703 69.529 68.868 -0.070 0.000 0.964 9 T HN 0.553 nan 8.240 nan 0.000 0.532 10 c N 1.816 120.342 118.600 -0.125 0.000 2.711 10 c HA 0.350 4.920 4.570 0.000 0.000 0.306 10 c C 1.166 175.215 174.090 -0.069 0.000 1.479 10 c CA -0.949 55.318 56.329 -0.103 0.000 2.271 10 c CB -0.572 41.849 42.510 -0.149 0.000 2.155 10 c HN 0.712 nan 8.230 nan 0.000 0.674 11 L N 3.080 124.277 121.223 -0.043 0.000 2.467 11 L HA 0.223 4.563 4.340 0.000 0.000 0.270 11 L C -1.756 175.109 176.870 -0.008 0.000 1.205 11 L CA -0.842 53.986 54.840 -0.019 0.000 0.828 11 L CB 0.075 42.131 42.059 -0.006 0.000 1.101 11 L HN 0.452 nan 8.230 nan 0.000 0.479 12 P HA 0.222 nan 4.420 nan 0.000 0.276 12 P C -1.123 176.186 177.300 0.014 0.000 1.244 12 P CA -0.476 62.631 63.100 0.012 0.000 0.801 12 P CB 1.219 32.923 31.700 0.007 0.000 1.006 13 c N -2.197 116.416 118.600 0.023 0.000 3.295 13 c HA 0.883 5.453 4.570 0.000 0.000 0.341 13 c C 0.530 174.607 174.090 -0.022 0.000 1.418 13 c CA 0.136 56.467 56.329 0.002 0.000 1.240 13 c CB 0.832 43.356 42.510 0.024 0.000 1.562 13 c HN 0.975 nan 8.230 nan 0.000 0.457 14 G N 0.679 109.417 108.800 -0.104 0.000 2.749 14 G HA2 0.033 3.993 3.960 0.000 0.000 0.242 14 G HA3 0.033 3.993 3.960 0.000 0.000 0.242 14 G C -2.770 172.053 174.900 -0.127 0.000 1.364 14 G CA -0.351 44.619 45.100 -0.216 0.000 0.888 14 G HN 0.970 nan 8.290 nan 0.000 0.566 15 P HA 0.263 nan 4.420 nan 0.000 0.249 15 P C 0.953 178.247 177.300 -0.011 0.000 1.140 15 P CA 2.322 65.392 63.100 -0.049 0.000 0.803 15 P CB -0.288 31.414 31.700 0.004 0.000 0.745 16 G N 3.835 112.625 108.800 -0.016 0.000 2.341 16 G HA2 -0.158 3.803 3.960 0.000 0.000 0.292 16 G HA3 -0.158 3.803 3.960 0.000 0.000 0.292 16 G C 0.967 175.869 174.900 0.003 0.000 1.021 16 G CA 0.494 45.592 45.100 -0.003 0.000 0.905 16 G HN 0.992 nan 8.290 nan 0.000 0.508 17 G N -0.841 107.957 108.800 -0.003 0.000 2.309 17 G HA2 -0.388 3.572 3.960 0.000 0.000 0.286 17 G HA3 -0.388 3.572 3.960 0.000 0.000 0.286 17 G C 1.180 176.095 174.900 0.025 0.000 1.002 17 G CA 1.496 46.600 45.100 0.007 0.000 0.786 17 G HN 0.879 nan 8.290 nan 0.000 0.511 18 K N -0.162 120.259 120.400 0.035 0.000 2.366 18 K HA 0.146 4.467 4.320 0.000 0.000 0.198 18 K C 1.822 178.472 176.600 0.082 0.000 1.044 18 K CA 0.555 56.874 56.287 0.054 0.000 0.973 18 K CB 0.191 32.726 32.500 0.058 0.000 0.767 18 K HN 0.432 nan 8.250 nan 0.000 0.475 19 G N 0.565 109.423 108.800 0.097 0.000 2.511 19 G HA2 0.417 4.377 3.960 0.000 0.000 0.316 19 G HA3 0.417 4.377 3.960 0.000 0.000 0.316 19 G C -0.622 174.358 174.900 0.133 0.000 1.210 19 G CA -0.569 44.620 45.100 0.147 0.000 0.969 19 G HN -0.038 nan 8.290 nan 0.000 0.492 20 R N -1.140 119.482 120.500 0.203 0.000 2.686 20 R HA 0.334 4.674 4.340 0.000 0.000 0.283 20 R C -1.019 175.398 176.300 0.196 0.000 0.978 20 R CA -0.568 55.609 56.100 0.130 0.000 0.897 20 R CB 1.427 31.754 30.300 0.044 0.000 1.192 20 R HN 0.536 nan 8.270 nan 0.000 0.457 21 c N 2.770 121.409 118.600 0.065 0.000 2.629 21 c HA 0.216 4.786 4.570 0.000 0.000 0.410 21 c C 1.383 175.473 174.090 0.000 0.000 1.339 21 c CA -0.110 56.275 56.329 0.093 0.000 1.810 21 c CB -1.049 41.477 42.510 0.027 0.000 2.549 21 c HN 0.697 nan 8.230 nan 0.000 0.589 22 F N 1.275 121.235 119.950 0.017 0.000 2.724 22 F HA 0.379 4.906 4.527 0.000 0.000 0.306 22 F C 1.434 177.237 175.800 0.005 0.000 1.100 22 F CA 0.591 58.596 58.000 0.008 0.000 1.255 22 F CB 0.108 39.111 39.000 0.005 0.000 1.072 22 F HN 0.768 nan 8.300 nan 0.000 0.589 23 G N -0.763 108.131 108.800 0.157 0.000 2.623 23 G HA2 0.306 4.266 3.960 0.000 0.000 0.290 23 G HA3 0.306 4.266 3.960 0.000 0.000 0.290 23 G C -2.258 172.675 174.900 0.054 0.000 1.437 23 G CA -0.880 44.271 45.100 0.086 0.000 0.798 23 G HN -0.323 nan 8.290 nan 0.000 0.488 24 P HA -0.137 nan 4.420 nan 0.000 0.217 24 P C 1.072 178.387 177.300 0.024 0.000 1.148 24 P CA 2.118 65.220 63.100 0.003 0.000 0.834 24 P CB 0.224 31.910 31.700 -0.023 0.000 0.783 25 S N -2.093 113.632 115.700 0.042 0.000 2.902 25 S HA 0.408 4.878 4.470 0.000 0.000 0.250 25 S C -0.011 174.636 174.600 0.078 0.000 1.046 25 S CA -0.663 57.569 58.200 0.052 0.000 1.069 25 S CB -0.793 62.431 63.200 0.041 0.000 0.967 25 S HN -0.017 nan 8.310 nan 0.000 0.530 26 I N 1.509 122.140 120.570 0.101 0.000 2.468 26 I HA 0.431 4.602 4.170 0.000 0.000 0.285 26 I C -0.866 175.365 176.117 0.189 0.000 1.039 26 I CA -0.787 60.591 61.300 0.130 0.000 1.074 26 I CB 1.864 39.935 38.000 0.118 0.000 1.228 26 I HN 0.338 nan 8.210 nan 0.000 0.436 27 c N 7.076 125.807 118.600 0.219 0.000 2.340 27 c HA 0.790 5.360 4.570 0.000 0.000 0.323 27 c C -0.261 174.005 174.090 0.294 0.000 1.260 27 c CA -0.252 56.240 56.329 0.271 0.000 1.464 27 c CB -0.398 42.248 42.510 0.225 0.000 2.156 27 c HN 0.926 nan 8.230 nan 0.000 0.476 28 c N 4.114 122.874 118.600 0.267 0.000 2.626 28 c HA 0.951 5.521 4.570 0.000 0.000 0.310 28 c C 0.460 174.649 174.090 0.165 0.000 1.191 28 c CA -0.322 56.061 56.329 0.090 0.000 1.517 28 c CB 1.116 43.440 42.510 -0.311 0.000 2.102 28 c HN 1.178 nan 8.230 nan 0.000 0.479 29 G N 0.929 109.785 108.800 0.092 0.000 2.571 29 G HA2 0.452 4.412 3.960 0.000 0.000 0.304 29 G HA3 0.452 4.412 3.960 0.000 0.000 0.304 29 G C 0.088 175.006 174.900 0.030 0.000 1.314 29 G CA -0.073 45.087 45.100 0.100 0.000 0.975 29 G HN 0.675 nan 8.290 nan 0.000 0.485 30 D N 0.314 120.737 120.400 0.038 0.000 2.104 30 D HA -0.103 4.537 4.640 0.000 0.000 0.194 30 D C 1.225 177.522 176.300 -0.005 0.000 0.994 30 D CA 1.113 55.119 54.000 0.009 0.000 0.830 30 D CB 0.450 41.264 40.800 0.024 0.000 0.959 30 D HN 0.421 nan 8.370 nan 0.000 0.452 31 E N -0.418 119.789 120.200 0.012 0.000 2.511 31 E HA 0.181 4.531 4.350 0.000 0.000 0.214 31 E C 0.812 177.422 176.600 0.017 0.000 1.062 31 E CA -0.098 56.306 56.400 0.007 0.000 1.213 31 E CB 0.932 30.641 29.700 0.014 0.000 1.214 31 E HN 0.353 nan 8.360 nan 0.000 0.441 32 L N -1.472 119.757 121.223 0.010 0.000 2.860 32 L HA 0.261 4.601 4.340 0.000 0.000 0.251 32 L C 0.987 177.796 176.870 -0.102 0.000 1.041 32 L CA 0.482 55.342 54.840 0.033 0.000 0.985 32 L CB 0.656 42.805 42.059 0.150 0.000 1.656 32 L HN 0.353 nan 8.230 nan 0.000 0.526 33 G N -0.188 108.532 108.800 -0.133 0.000 2.548 33 G HA2 -0.202 3.758 3.960 0.000 0.000 0.208 33 G HA3 -0.202 3.758 3.960 0.000 0.000 0.208 33 G C -0.865 173.847 174.900 -0.313 0.000 1.308 33 G CA -0.373 44.582 45.100 -0.241 0.000 0.924 33 G HN 0.113 nan 8.290 nan 0.000 0.540 34 c N -0.354 118.008 118.600 -0.396 0.000 2.408 34 c HA 0.707 5.277 4.570 0.000 0.000 0.321 34 c C -0.304 173.535 174.090 -0.418 0.000 1.245 34 c CA -0.519 55.617 56.329 -0.322 0.000 1.523 34 c CB 0.191 42.560 42.510 -0.233 0.000 2.178 34 c HN 0.507 nan 8.230 nan 0.000 0.488 35 F N 2.674 122.610 119.950 -0.023 0.000 2.361 35 F HA 0.467 4.995 4.527 0.000 0.000 0.364 35 F C 0.261 176.060 175.800 -0.002 0.000 1.120 35 F CA -0.471 57.525 58.000 -0.007 0.000 1.102 35 F CB 0.964 39.967 39.000 0.005 0.000 1.183 35 F HN 0.196 nan 8.300 nan 0.000 0.476 36 V N 3.230 123.212 119.914 0.114 0.000 2.304 36 V HA 0.518 4.638 4.120 0.000 0.000 0.278 36 V C 0.595 176.735 176.094 0.078 0.000 1.018 36 V CA -0.374 61.971 62.300 0.075 0.000 0.814 36 V CB 0.729 32.568 31.823 0.025 0.000 1.021 36 V HN 1.029 nan 8.190 nan 0.000 0.440 37 G N 3.807 112.655 108.800 0.081 0.000 2.148 37 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 37 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 37 G C 0.367 175.308 174.900 0.068 0.000 0.981 37 G CA 0.513 45.650 45.100 0.062 0.000 0.670 37 G HN 1.006 nan 8.290 nan 0.000 0.528 38 T N -3.369 111.246 114.554 0.102 0.000 2.884 38 T HA 0.785 5.136 4.350 0.000 0.000 0.277 38 T C 1.800 176.524 174.700 0.041 0.000 0.976 38 T CA 0.476 62.633 62.100 0.096 0.000 0.956 38 T CB 1.522 70.505 68.868 0.192 0.000 1.113 38 T HN 1.327 nan 8.240 nan 0.000 0.554 39 A N 0.263 123.086 122.820 0.006 0.000 1.940 39 A HA -0.074 4.246 4.320 0.000 0.000 0.219 39 A C 2.073 179.604 177.584 -0.089 0.000 1.176 39 A CA 1.869 53.885 52.037 -0.035 0.000 0.631 39 A CB -1.231 17.744 19.000 -0.041 0.000 0.814 39 A HN 0.914 nan 8.150 nan 0.000 0.446 40 E N -0.167 119.918 120.200 -0.193 0.000 2.265 40 E HA 0.006 4.356 4.350 0.000 0.000 0.196 40 E C 1.767 178.277 176.600 -0.149 0.000 0.996 40 E CA 1.110 57.315 56.400 -0.326 0.000 0.832 40 E CB -0.293 28.844 29.700 -0.939 0.000 0.756 40 E HN 0.623 nan 8.360 nan 0.000 0.491 41 A N -0.209 122.590 122.820 -0.035 0.000 2.267 41 A HA 0.173 4.493 4.320 0.000 0.000 0.213 41 A C 1.759 179.356 177.584 0.021 0.000 1.192 41 A CA -0.167 51.889 52.037 0.032 0.000 0.851 41 A CB -0.158 18.898 19.000 0.093 0.000 0.881 41 A HN 0.150 nan 8.150 nan 0.000 0.494 42 L N -0.423 120.802 121.223 0.004 0.000 2.043 42 L HA -0.217 4.123 4.340 0.000 0.000 0.212 42 L C 2.680 179.558 176.870 0.014 0.000 1.075 42 L CA 1.890 56.736 54.840 0.010 0.000 0.752 42 L CB -0.419 41.641 42.059 0.002 0.000 0.891 42 L HN 0.491 nan 8.230 nan 0.000 0.432 43 R N -0.264 120.239 120.500 0.005 0.000 2.193 43 R HA -0.170 4.171 4.340 0.000 0.000 0.229 43 R C 2.118 178.429 176.300 0.019 0.000 1.110 43 R CA 1.432 57.538 56.100 0.011 0.000 0.988 43 R CB -0.378 29.921 30.300 -0.001 0.000 0.871 43 R HN 0.427 nan 8.270 nan 0.000 0.458 44 c N 0.797 119.410 118.600 0.022 0.000 2.449 44 c HA -0.001 4.569 4.570 0.000 0.000 0.283 44 c C 2.163 176.259 174.090 0.011 0.000 1.453 44 c CA 0.386 56.729 56.329 0.023 0.000 1.779 44 c CB -0.846 41.689 42.510 0.041 0.000 1.779 44 c HN 0.567 nan 8.230 nan 0.000 0.546 45 Q N 0.435 120.244 119.800 0.015 0.000 2.230 45 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 45 Q C 1.972 177.978 176.000 0.010 0.000 0.963 45 Q CA 0.912 56.713 55.803 -0.002 0.000 0.866 45 Q CB -0.055 28.695 28.738 0.020 0.000 0.931 45 Q HN 0.711 nan 8.270 nan 0.000 0.452 46 E N 1.026 121.261 120.200 0.058 0.000 2.065 46 E HA -0.284 4.066 4.350 0.000 0.000 0.201 46 E C 1.798 178.440 176.600 0.070 0.000 1.016 46 E CA 1.352 57.816 56.400 0.107 0.000 0.818 46 E CB -0.067 29.675 29.700 0.070 0.000 0.749 46 E HN 0.206 nan 8.360 nan 0.000 0.453 47 E N 1.135 121.344 120.200 0.014 0.000 2.208 47 E HA -0.241 4.110 4.350 0.000 0.000 0.202 47 E C 1.331 177.897 176.600 -0.057 0.000 1.014 47 E CA 1.612 58.004 56.400 -0.013 0.000 0.819 47 E CB -0.309 29.376 29.700 -0.025 0.000 0.735 47 E HN 0.278 nan 8.360 nan 0.000 0.469 48 N N -1.723 116.890 118.700 -0.144 0.000 2.443 48 N HA -0.135 4.605 4.740 0.000 0.000 0.184 48 N C 0.594 175.890 175.510 -0.358 0.000 1.037 48 N CA 0.657 53.534 53.050 -0.287 0.000 0.896 48 N CB -0.035 38.192 38.487 -0.433 0.000 0.959 48 N HN 0.315 nan 8.380 nan 0.000 0.442 49 Y N 0.059 120.358 120.300 -0.001 0.000 2.467 49 Y HA 0.273 4.823 4.550 0.000 0.000 0.250 49 Y C 0.040 175.938 175.900 -0.003 0.000 1.155 49 Y CA -0.508 57.591 58.100 -0.001 0.000 1.249 49 Y CB 0.588 39.047 38.460 -0.001 0.000 1.146 49 Y HN -0.100 nan 8.280 nan 0.000 0.524 50 L N 2.999 124.282 121.223 0.101 0.000 2.305 50 L HA 0.191 4.532 4.340 0.000 0.000 0.281 50 L C -0.981 175.911 176.870 0.037 0.000 1.085 50 L CA -1.673 53.204 54.840 0.061 0.000 0.813 50 L CB 0.802 42.882 42.059 0.035 0.000 1.157 50 L HN -0.022 nan 8.230 nan 0.000 0.436 51 P HA -0.109 nan 4.420 nan 0.000 0.216 51 P C 0.416 177.722 177.300 0.009 0.000 1.150 51 P CA 0.829 63.943 63.100 0.022 0.000 0.837 51 P CB 0.109 31.821 31.700 0.021 0.000 0.786 52 S N 0.647 116.349 115.700 0.004 0.000 2.654 52 S HA 0.558 5.029 4.470 0.000 0.000 0.283 52 S C -2.331 172.263 174.600 -0.011 0.000 1.180 52 S CA -1.512 56.686 58.200 -0.004 0.000 1.021 52 S CB 0.765 63.961 63.200 -0.005 0.000 1.018 52 S HN 0.034 nan 8.310 nan 0.000 0.532 53 P HA 0.452 nan 4.420 nan 0.000 0.281 53 P C -0.548 176.733 177.300 -0.031 0.000 1.249 53 P CA -0.501 62.585 63.100 -0.022 0.000 0.810 53 P CB 0.552 32.241 31.700 -0.019 0.000 1.008 54 c N 0.358 118.932 118.600 -0.043 0.000 2.994 54 c HA 0.807 5.377 4.570 0.000 0.000 0.304 54 c C -0.979 173.061 174.090 -0.084 0.000 1.273 54 c CA -0.555 55.737 56.329 -0.061 0.000 1.537 54 c CB 1.477 43.947 42.510 -0.067 0.000 2.001 54 c HN 0.743 nan 8.230 nan 0.000 0.471 55 Q N 0.774 120.508 119.800 -0.111 0.000 2.345 55 Q HA 0.534 4.875 4.340 0.000 0.000 0.275 55 Q C -0.181 175.677 176.000 -0.237 0.000 1.063 55 Q CA -0.293 55.423 55.803 -0.146 0.000 0.819 55 Q CB 2.558 31.243 28.738 -0.087 0.000 1.356 55 Q HN 0.877 nan 8.270 nan 0.000 0.418 56 S N 0.809 116.246 115.700 -0.439 0.000 2.527 56 S HA 0.247 4.717 4.470 0.000 0.000 0.227 56 S C 0.544 174.872 174.600 -0.453 0.000 1.059 56 S CA 0.335 58.135 58.200 -0.666 0.000 0.919 56 S CB 0.586 62.941 63.200 -1.408 0.000 0.805 56 S HN 0.749 nan 8.310 nan 0.000 0.500 57 G N 0.611 109.291 108.800 -0.201 0.000 2.489 57 G HA2 0.377 4.337 3.960 0.000 0.000 0.271 57 G HA3 0.377 4.337 3.960 0.000 0.000 0.271 57 G C 0.501 175.443 174.900 0.070 0.000 1.427 57 G CA 0.138 45.348 45.100 0.184 0.000 1.057 57 G HN 0.193 nan 8.290 nan 0.000 0.532 58 V N -1.200 118.765 119.914 0.086 0.000 3.193 58 V HA 0.300 4.420 4.120 0.000 0.000 0.237 58 V C 0.527 176.645 176.094 0.040 0.000 1.447 58 V CA 0.563 62.890 62.300 0.045 0.000 1.227 58 V CB 0.360 32.207 31.823 0.041 0.000 1.040 58 V HN 0.551 nan 8.190 nan 0.000 0.458 59 K N 3.326 123.756 120.400 0.049 0.000 2.394 59 K HA 0.411 4.732 4.320 0.000 0.000 0.260 59 K C -2.814 173.810 176.600 0.040 0.000 0.967 59 K CA -2.125 54.184 56.287 0.036 0.000 0.855 59 K CB 2.202 34.718 32.500 0.026 0.000 1.101 59 K HN 0.099 nan 8.250 nan 0.000 0.433 60 P HA -0.009 nan 4.420 nan 0.000 0.267 60 P C -0.502 176.819 177.300 0.035 0.000 1.200 60 P CA -0.309 62.814 63.100 0.038 0.000 0.772 60 P CB 0.339 32.057 31.700 0.031 0.000 0.855 61 c N -1.287 117.338 118.600 0.042 0.000 3.307 61 c HA 0.804 5.374 4.570 0.000 0.000 0.333 61 c C 0.896 175.035 174.090 0.081 0.000 1.291 61 c CA 0.162 56.519 56.329 0.047 0.000 1.273 61 c CB 0.939 43.461 42.510 0.019 0.000 1.580 61 c HN 0.948 nan 8.230 nan 0.000 0.481 62 G N 1.801 110.669 108.800 0.114 0.000 2.602 62 G HA2 -0.060 3.900 3.960 0.000 0.000 0.306 62 G HA3 -0.060 3.900 3.960 0.000 0.000 0.306 62 G C -0.090 174.863 174.900 0.089 0.000 1.301 62 G CA 0.297 45.486 45.100 0.147 0.000 0.974 62 G HN 1.968 nan 8.290 nan 0.000 0.547 63 S N 1.023 116.776 115.700 0.089 0.000 2.423 63 S HA 0.529 4.999 4.470 0.000 0.000 0.317 63 S C 1.125 175.763 174.600 0.063 0.000 1.065 63 S CA 1.015 59.248 58.200 0.055 0.000 1.111 63 S CB 0.795 64.014 63.200 0.032 0.000 0.968 63 S HN 2.433 nan 8.310 nan 0.000 0.474 64 G N 3.038 111.869 108.800 0.052 0.000 2.212 64 G HA2 -0.214 3.746 3.960 0.000 0.000 0.267 64 G HA3 -0.214 3.746 3.960 0.000 0.000 0.267 64 G C 0.409 175.350 174.900 0.068 0.000 1.002 64 G CA 0.152 45.282 45.100 0.050 0.000 0.729 64 G HN 0.992 nan 8.290 nan 0.000 0.517 65 G N -1.292 107.556 108.800 0.081 0.000 2.491 65 G HA2 0.745 4.705 3.960 0.000 0.000 0.327 65 G HA3 0.745 4.705 3.960 0.000 0.000 0.327 65 G C -0.188 174.762 174.900 0.084 0.000 1.189 65 G CA -0.912 44.241 45.100 0.089 0.000 0.956 65 G HN 0.438 nan 8.290 nan 0.000 0.491 66 R N -1.127 119.440 120.500 0.111 0.000 2.771 66 R HA 0.305 4.645 4.340 0.000 0.000 0.274 66 R C -1.252 175.097 176.300 0.081 0.000 0.987 66 R CA -0.672 55.507 56.100 0.132 0.000 0.908 66 R CB 1.994 32.427 30.300 0.222 0.000 1.213 66 R HN 0.521 nan 8.270 nan 0.000 0.468 67 c N 2.086 120.713 118.600 0.046 0.000 2.657 67 c HA 0.155 4.725 4.570 0.000 0.000 0.404 67 c C 1.631 175.694 174.090 -0.045 0.000 1.369 67 c CA 0.165 56.473 56.329 -0.035 0.000 1.665 67 c CB -0.551 41.951 42.510 -0.014 0.000 2.453 67 c HN 0.904 nan 8.230 nan 0.000 0.599 68 A N 2.788 125.420 122.820 -0.312 0.000 2.085 68 A HA 0.681 5.001 4.320 0.000 0.000 0.208 68 A C 0.896 178.288 177.584 -0.319 0.000 1.191 68 A CA 0.908 52.555 52.037 -0.650 0.000 0.799 68 A CB 0.101 18.152 19.000 -1.581 0.000 0.877 68 A HN 1.079 nan 8.150 nan 0.000 0.473 69 A N -1.618 121.061 122.820 -0.235 0.000 2.588 69 A HA 0.691 5.011 4.320 0.000 0.000 0.290 69 A C -0.059 177.457 177.584 -0.114 0.000 1.136 69 A CA -0.161 51.787 52.037 -0.148 0.000 0.681 69 A CB -0.150 18.745 19.000 -0.175 0.000 1.282 69 A HN 1.490 nan 8.150 nan 0.000 0.421 70 A N -0.102 122.669 122.820 -0.082 0.000 2.563 70 A HA 0.458 4.778 4.320 0.000 0.000 0.256 70 A C 1.601 179.139 177.584 -0.076 0.000 1.056 70 A CA 1.291 53.289 52.037 -0.065 0.000 0.775 70 A CB -1.344 17.626 19.000 -0.050 0.000 0.973 70 A HN 2.811 nan 8.150 nan 0.000 0.516 71 G N 1.793 110.551 108.800 -0.069 0.000 2.225 71 G HA2 -0.231 3.729 3.960 0.000 0.000 0.267 71 G HA3 -0.231 3.729 3.960 0.000 0.000 0.267 71 G C -0.034 174.806 174.900 -0.100 0.000 1.024 71 G CA 0.703 45.762 45.100 -0.069 0.000 0.784 71 G HN 0.976 nan 8.290 nan 0.000 0.507 72 I N -0.437 120.049 120.570 -0.141 0.000 2.499 72 I HA 0.389 4.559 4.170 0.000 0.000 0.288 72 I C 0.062 176.016 176.117 -0.271 0.000 1.048 72 I CA -0.963 60.214 61.300 -0.205 0.000 1.062 72 I CB 2.060 39.935 38.000 -0.209 0.000 1.238 72 I HN 0.174 nan 8.210 nan 0.000 0.426 73 c N 6.800 125.167 118.600 -0.388 0.000 2.303 73 c HA 0.778 5.348 4.570 0.000 0.000 0.326 73 c C 0.000 173.822 174.090 -0.447 0.000 1.285 73 c CA -0.173 55.907 56.329 -0.415 0.000 1.675 73 c CB -0.467 41.761 42.510 -0.470 0.000 2.289 73 c HN 0.919 nan 8.230 nan 0.000 0.512 74 c N 4.144 122.588 118.600 -0.260 0.000 2.707 74 c HA 0.915 5.485 4.570 0.000 0.000 0.313 74 c C 0.174 174.291 174.090 0.045 0.000 1.209 74 c CA -0.425 55.821 56.329 -0.138 0.000 1.635 74 c CB 1.456 43.837 42.510 -0.216 0.000 2.206 74 c HN 1.029 nan 8.230 nan 0.000 0.485 75 S N 0.611 116.361 115.700 0.084 0.000 2.709 75 S HA 0.604 5.074 4.470 0.000 0.000 0.302 75 S C -2.549 172.120 174.600 0.115 0.000 1.127 75 S CA -1.084 57.184 58.200 0.114 0.000 0.905 75 S CB 1.285 64.542 63.200 0.095 0.000 1.151 75 S HN 0.412 nan 8.310 nan 0.000 0.510 76 P HA -0.097 nan 4.420 nan 0.000 0.219 76 P C 0.272 177.610 177.300 0.063 0.000 1.144 76 P CA 1.628 64.774 63.100 0.076 0.000 0.806 76 P CB -0.102 31.623 31.700 0.042 0.000 0.771 77 D N -2.405 118.029 120.400 0.057 0.000 2.650 77 D HA 0.289 4.929 4.640 0.000 0.000 0.265 77 D C 0.334 176.663 176.300 0.049 0.000 1.339 77 D CA -0.390 53.637 54.000 0.046 0.000 0.816 77 D CB 0.341 41.160 40.800 0.032 0.000 1.091 77 D HN 0.059 nan 8.370 nan 0.000 0.483 78 G N -0.737 108.098 108.800 0.058 0.000 2.411 78 G HA2 0.421 4.381 3.960 0.000 0.000 0.295 78 G HA3 0.421 4.381 3.960 0.000 0.000 0.295 78 G C -1.698 173.229 174.900 0.046 0.000 1.542 78 G CA -0.623 44.513 45.100 0.061 0.000 0.814 78 G HN 0.197 nan 8.290 nan 0.000 0.557 79 c N 0.793 119.408 118.600 0.025 0.000 2.609 79 c HA 0.967 5.538 4.570 0.000 0.000 0.313 79 c C -0.434 173.655 174.090 -0.002 0.000 1.175 79 c CA -0.768 55.518 56.329 -0.072 0.000 1.434 79 c CB 0.864 43.301 42.510 -0.122 0.000 2.005 79 c HN 1.161 nan 8.230 nan 0.000 0.471 80 H N -1.151 117.884 119.070 -0.057 0.000 3.012 80 H HA 0.689 5.246 4.556 0.000 0.000 0.367 80 H C -0.968 174.330 175.328 -0.051 0.000 1.211 80 H CA -0.684 55.336 56.048 -0.047 0.000 1.139 80 H CB 0.569 30.312 29.762 -0.032 0.000 1.838 80 H HN 0.433 nan 8.280 nan 0.000 0.550 81 E N 0.752 120.984 120.200 0.052 0.000 2.452 81 E HA 0.139 4.489 4.350 0.000 0.000 0.261 81 E C -0.789 175.845 176.600 0.056 0.000 0.987 81 E CA 0.621 57.023 56.400 0.004 0.000 0.926 81 E CB 0.400 30.108 29.700 0.013 0.000 0.934 81 E HN 0.571 nan 8.360 nan 0.000 0.452 82 D N 4.708 125.100 120.400 -0.012 0.000 2.470 82 D HA 0.111 4.751 4.640 0.000 0.000 0.233 82 D C -2.185 174.109 176.300 -0.009 0.000 1.372 82 D CA -1.580 52.430 54.000 0.016 0.000 0.994 82 D CB 1.465 42.251 40.800 -0.022 0.000 1.377 82 D HN 0.193 nan 8.370 nan 0.000 0.586 83 P HA -0.124 nan 4.420 nan 0.000 0.220 83 P C 1.040 178.337 177.300 -0.005 0.000 1.144 83 P CA 0.579 63.677 63.100 -0.004 0.000 0.800 83 P CB 0.277 31.978 31.700 0.002 0.000 0.772 84 A N -1.005 121.815 122.820 0.000 0.000 2.209 84 A HA -0.060 4.260 4.320 0.000 0.000 0.212 84 A C 2.018 179.596 177.584 -0.010 0.000 1.158 84 A CA 0.913 52.950 52.037 -0.000 0.000 0.742 84 A CB -1.316 17.689 19.000 0.009 0.000 0.790 84 A HN 0.277 nan 8.150 nan 0.000 0.472 85 c N 0.622 119.208 118.600 -0.024 0.000 2.855 85 c HA 0.180 4.750 4.570 0.000 0.000 0.279 85 c C 0.161 174.230 174.090 -0.035 0.000 1.270 85 c CA -1.154 55.153 56.329 -0.037 0.000 1.702 85 c CB -1.153 41.315 42.510 -0.070 0.000 1.949 85 c HN 0.455 nan 8.230 nan 0.000 0.618 86 D N 2.343 122.728 120.400 -0.026 0.000 2.372 86 D HA 0.217 4.857 4.640 0.000 0.000 0.243 86 D C -1.744 174.546 176.300 -0.017 0.000 1.121 86 D CA -0.211 53.775 54.000 -0.023 0.000 0.898 86 D CB 0.453 41.242 40.800 -0.018 0.000 1.202 86 D HN 0.186 nan 8.370 nan 0.000 0.428 87 P HA 0.000 nan 4.420 nan 0.000 0.000 87 P CA 0.000 63.094 63.100 -0.010 0.000 0.000 87 P CB 0.000 31.694 31.700 -0.010 0.000 0.000