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 2hnu_1_E DATA FIRST_RESID 7 DATA SEQUENCE VRTcLPcGPG GKGRcFGPSI ccGDELGcFV GTAEALRcQE ENYLPSPcQS DATA SEQUENCE GQKPcGSGGR 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 0.000 176.075 176.094 -0.032 0.000 1.182 7 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 7 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 8 R N 0.341 120.823 120.500 -0.031 0.000 1.168 8 R HA -0.124 4.216 4.340 -0.000 0.000 0.418 8 R C -0.245 176.024 176.300 -0.053 0.000 1.353 8 R CA 1.213 57.292 56.100 -0.035 0.000 1.272 8 R CB -0.629 29.653 30.300 -0.030 0.000 3.598 8 R HN 0.762 nan 8.270 nan 0.000 0.493 9 T N 5.114 119.635 114.554 -0.056 0.000 2.909 9 T HA 0.368 4.718 4.350 -0.000 0.000 0.289 9 T C 0.707 175.355 174.700 -0.086 0.000 1.005 9 T CA -0.374 61.676 62.100 -0.083 0.000 1.084 9 T CB 0.783 69.611 68.868 -0.067 0.000 0.975 9 T HN 0.559 nan 8.240 nan 0.000 0.509 10 c N 2.192 120.714 118.600 -0.128 0.000 2.705 10 c HA 0.257 4.827 4.570 -0.000 0.000 0.348 10 c C 1.228 175.279 174.090 -0.065 0.000 1.386 10 c CA -0.982 55.284 56.329 -0.105 0.000 2.361 10 c CB -0.728 41.690 42.510 -0.154 0.000 2.486 10 c HN 0.713 nan 8.230 nan 0.000 0.728 11 L N 3.405 124.605 121.223 -0.038 0.000 2.483 11 L HA 0.198 4.538 4.340 -0.000 0.000 0.275 11 L C -1.636 175.234 176.870 -0.001 0.000 1.220 11 L CA -0.785 54.047 54.840 -0.014 0.000 0.833 11 L CB -0.100 41.958 42.059 -0.001 0.000 1.102 11 L HN 0.492 nan 8.230 nan 0.000 0.490 12 P HA 0.221 nan 4.420 nan 0.000 0.276 12 P C -1.053 176.258 177.300 0.017 0.000 1.244 12 P CA -0.458 62.652 63.100 0.017 0.000 0.801 12 P CB 1.365 33.072 31.700 0.011 0.000 1.006 13 c N -2.505 116.110 118.600 0.024 0.000 3.295 13 c HA 0.890 5.460 4.570 -0.000 0.000 0.341 13 c C 0.395 174.470 174.090 -0.026 0.000 1.418 13 c CA 0.152 56.481 56.329 -0.001 0.000 1.240 13 c CB 0.805 43.326 42.510 0.019 0.000 1.562 13 c HN 0.999 nan 8.230 nan 0.000 0.457 14 G N 0.592 109.323 108.800 -0.115 0.000 2.796 14 G HA2 0.088 4.048 3.960 -0.000 0.000 0.226 14 G HA3 0.088 4.048 3.960 -0.000 0.000 0.226 14 G C -2.943 171.879 174.900 -0.129 0.000 1.381 14 G CA -0.447 44.518 45.100 -0.225 0.000 0.867 14 G HN 0.934 nan 8.290 nan 0.000 0.552 15 P HA 0.291 nan 4.420 nan 0.000 0.253 15 P C 1.012 178.304 177.300 -0.012 0.000 1.159 15 P CA 2.293 65.364 63.100 -0.048 0.000 0.779 15 P CB -0.028 31.671 31.700 -0.001 0.000 0.745 16 G N 3.800 112.590 108.800 -0.016 0.000 2.283 16 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.280 16 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.280 16 G C 0.916 175.817 174.900 0.002 0.000 1.029 16 G CA 0.480 45.578 45.100 -0.004 0.000 0.840 16 G HN 1.001 nan 8.290 nan 0.000 0.505 17 G N -0.868 107.929 108.800 -0.005 0.000 2.321 17 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.287 17 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.287 17 G C 1.048 175.962 174.900 0.024 0.000 1.018 17 G CA 1.457 46.559 45.100 0.005 0.000 0.855 17 G HN 0.897 nan 8.290 nan 0.000 0.507 18 K N -0.293 120.128 120.400 0.035 0.000 2.432 18 K HA 0.188 4.508 4.320 -0.000 0.000 0.196 18 K C 1.836 178.483 176.600 0.080 0.000 1.038 18 K CA 0.499 56.817 56.287 0.052 0.000 0.986 18 K CB 0.268 32.801 32.500 0.056 0.000 0.782 18 K HN 0.439 nan 8.250 nan 0.000 0.485 19 G N 0.487 109.343 108.800 0.093 0.000 2.511 19 G HA2 0.428 4.388 3.960 -0.000 0.000 0.316 19 G HA3 0.428 4.388 3.960 -0.000 0.000 0.316 19 G C -0.600 174.379 174.900 0.132 0.000 1.210 19 G CA -0.570 44.615 45.100 0.142 0.000 0.969 19 G HN -0.046 nan 8.290 nan 0.000 0.492 20 R N -1.386 119.235 120.500 0.201 0.000 2.744 20 R HA 0.356 4.696 4.340 -0.000 0.000 0.279 20 R C -1.109 175.326 176.300 0.224 0.000 0.977 20 R CA -0.533 55.657 56.100 0.150 0.000 0.906 20 R CB 1.531 31.886 30.300 0.093 0.000 1.197 20 R HN 0.538 nan 8.270 nan 0.000 0.463 21 c N 2.384 121.036 118.600 0.087 0.000 2.585 21 c HA 0.283 4.853 4.570 -0.000 0.000 0.406 21 c C 1.337 175.438 174.090 0.017 0.000 1.312 21 c CA -0.216 56.181 56.329 0.112 0.000 1.924 21 c CB -0.956 41.577 42.510 0.038 0.000 2.578 21 c HN 0.699 nan 8.230 nan 0.000 0.580 22 F N 1.235 121.192 119.950 0.012 0.000 2.727 22 F HA 0.377 4.904 4.527 0.000 0.000 0.302 22 F C 1.441 177.238 175.800 -0.004 0.000 1.107 22 F CA 0.555 58.555 58.000 -0.000 0.000 1.277 22 F CB 0.045 39.040 39.000 -0.008 0.000 1.079 22 F HN 0.765 nan 8.300 nan 0.000 0.594 23 G N -0.710 108.182 108.800 0.153 0.000 2.660 23 G HA2 0.329 4.289 3.960 -0.000 0.000 0.290 23 G HA3 0.329 4.289 3.960 -0.000 0.000 0.290 23 G C -2.281 172.652 174.900 0.055 0.000 1.432 23 G CA -0.888 44.260 45.100 0.080 0.000 0.807 23 G HN -0.321 nan 8.290 nan 0.000 0.485 24 P HA -0.082 nan 4.420 nan 0.000 0.221 24 P C 1.065 178.387 177.300 0.037 0.000 1.145 24 P CA 1.826 64.937 63.100 0.019 0.000 0.795 24 P CB 0.302 31.999 31.700 -0.005 0.000 0.775 25 S N -1.901 113.828 115.700 0.048 0.000 2.941 25 S HA 0.375 4.845 4.470 -0.000 0.000 0.251 25 S C 0.069 174.715 174.600 0.077 0.000 1.029 25 S CA -0.620 57.613 58.200 0.056 0.000 1.062 25 S CB -0.720 62.506 63.200 0.044 0.000 0.977 25 S HN -0.022 nan 8.310 nan 0.000 0.552 26 I N 1.524 122.154 120.570 0.099 0.000 2.468 26 I HA 0.414 4.584 4.170 -0.000 0.000 0.285 26 I C -0.909 175.319 176.117 0.185 0.000 1.039 26 I CA -0.781 60.594 61.300 0.125 0.000 1.074 26 I CB 1.842 39.907 38.000 0.109 0.000 1.228 26 I HN 0.293 nan 8.210 nan 0.000 0.436 27 c N 7.137 125.864 118.600 0.211 0.000 2.301 27 c HA 0.783 5.353 4.570 -0.000 0.000 0.323 27 c C -0.124 174.139 174.090 0.288 0.000 1.265 27 c CA -0.229 56.255 56.329 0.259 0.000 1.503 27 c CB -0.532 42.102 42.510 0.205 0.000 2.195 27 c HN 0.930 nan 8.230 nan 0.000 0.477 28 c N 3.876 122.616 118.600 0.234 0.000 2.707 28 c HA 0.984 5.554 4.570 -0.000 0.000 0.313 28 c C 0.444 174.611 174.090 0.129 0.000 1.209 28 c CA -0.305 56.057 56.329 0.055 0.000 1.635 28 c CB 1.299 43.599 42.510 -0.348 0.000 2.206 28 c HN 1.166 nan 8.230 nan 0.000 0.485 29 G N 0.718 109.556 108.800 0.063 0.000 2.638 29 G HA2 0.460 4.420 3.960 -0.000 0.000 0.302 29 G HA3 0.460 4.420 3.960 -0.000 0.000 0.302 29 G C -0.136 174.774 174.900 0.018 0.000 1.365 29 G CA -0.148 45.001 45.100 0.082 0.000 0.987 29 G HN 0.737 nan 8.290 nan 0.000 0.495 30 D N 0.372 120.790 120.400 0.030 0.000 2.133 30 D HA -0.198 4.442 4.640 -0.000 0.000 0.192 30 D C 2.252 178.547 176.300 -0.009 0.000 1.001 30 D CA 2.377 56.381 54.000 0.006 0.000 0.844 30 D CB 0.403 41.217 40.800 0.023 0.000 0.944 30 D HN 0.708 nan 8.370 nan 0.000 0.447 31 E N -0.813 119.391 120.200 0.006 0.000 2.340 31 E HA 0.050 4.400 4.350 -0.000 0.000 0.198 31 E C 2.248 178.845 176.600 -0.006 0.000 0.961 31 E CA -0.063 56.337 56.400 -0.000 0.000 0.905 31 E CB -0.329 29.379 29.700 0.013 0.000 0.884 31 E HN 0.270 nan 8.360 nan 0.000 0.491 32 L N 1.071 122.304 121.223 0.017 0.000 2.141 32 L HA 0.054 4.394 4.340 -0.000 0.000 0.209 32 L C 1.332 178.128 176.870 -0.123 0.000 1.094 32 L CA 1.026 55.882 54.840 0.027 0.000 0.763 32 L CB -0.623 41.540 42.059 0.174 0.000 0.908 32 L HN 0.458 nan 8.230 nan 0.000 0.437 33 G N -1.449 107.267 108.800 -0.141 0.000 2.545 33 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 33 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 33 G C -0.831 173.882 174.900 -0.311 0.000 1.314 33 G CA -0.492 44.467 45.100 -0.235 0.000 0.906 33 G HN 0.124 nan 8.290 nan 0.000 0.563 34 c N -0.411 117.955 118.600 -0.390 0.000 2.408 34 c HA 0.723 5.293 4.570 -0.000 0.000 0.321 34 c C -0.374 173.467 174.090 -0.415 0.000 1.245 34 c CA -0.546 55.588 56.329 -0.324 0.000 1.523 34 c CB 0.311 42.679 42.510 -0.237 0.000 2.178 34 c HN 0.516 nan 8.230 nan 0.000 0.488 35 F N 2.530 122.460 119.950 -0.032 0.000 2.385 35 F HA 0.506 5.033 4.527 -0.000 0.000 0.360 35 F C 0.200 175.994 175.800 -0.010 0.000 1.122 35 F CA -0.572 57.419 58.000 -0.014 0.000 1.090 35 F CB 1.045 40.045 39.000 -0.000 0.000 1.150 35 F HN 0.188 nan 8.300 nan 0.000 0.472 36 V N 3.039 123.024 119.914 0.118 0.000 2.304 36 V HA 0.542 4.662 4.120 -0.000 0.000 0.278 36 V C 0.559 176.698 176.094 0.075 0.000 1.018 36 V CA -0.466 61.878 62.300 0.073 0.000 0.814 36 V CB 0.726 32.562 31.823 0.021 0.000 1.021 36 V HN 1.040 nan 8.190 nan 0.000 0.440 37 G N 3.693 112.539 108.800 0.078 0.000 2.143 37 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.249 37 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.249 37 G C 0.350 175.289 174.900 0.064 0.000 0.981 37 G CA 0.493 45.629 45.100 0.060 0.000 0.665 37 G HN 1.024 nan 8.290 nan 0.000 0.528 38 T N -3.404 111.206 114.554 0.093 0.000 2.884 38 T HA 0.784 5.134 4.350 -0.000 0.000 0.277 38 T C 1.809 176.527 174.700 0.030 0.000 0.976 38 T CA 0.486 62.636 62.100 0.084 0.000 0.956 38 T CB 1.511 70.480 68.868 0.169 0.000 1.113 38 T HN 1.337 nan 8.240 nan 0.000 0.554 39 A N 0.204 123.023 122.820 -0.002 0.000 1.940 39 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 39 A C 2.112 179.639 177.584 -0.096 0.000 1.176 39 A CA 1.896 53.908 52.037 -0.040 0.000 0.631 39 A CB -1.229 17.745 19.000 -0.044 0.000 0.814 39 A HN 0.921 nan 8.150 nan 0.000 0.446 40 E N -0.137 119.943 120.200 -0.199 0.000 2.209 40 E HA -0.031 4.319 4.350 -0.000 0.000 0.196 40 E C 1.858 178.355 176.600 -0.171 0.000 0.993 40 E CA 1.266 57.455 56.400 -0.351 0.000 0.819 40 E CB -0.306 28.786 29.700 -1.013 0.000 0.745 40 E HN 0.612 nan 8.360 nan 0.000 0.477 41 A N -0.133 122.656 122.820 -0.051 0.000 2.275 41 A HA 0.155 4.475 4.320 -0.000 0.000 0.212 41 A C 1.754 179.348 177.584 0.018 0.000 1.201 41 A CA -0.120 51.929 52.037 0.021 0.000 0.843 41 A CB -0.235 18.816 19.000 0.084 0.000 0.873 41 A HN 0.146 nan 8.150 nan 0.000 0.492 42 L N -0.541 120.681 121.223 -0.001 0.000 2.042 42 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 42 L C 2.695 179.574 176.870 0.015 0.000 1.076 42 L CA 1.910 56.756 54.840 0.009 0.000 0.749 42 L CB -0.424 41.634 42.059 -0.002 0.000 0.893 42 L HN 0.519 nan 8.230 nan 0.000 0.432 43 R N -0.232 120.270 120.500 0.004 0.000 2.159 43 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 43 R C 2.209 178.524 176.300 0.025 0.000 1.131 43 R CA 1.813 57.919 56.100 0.010 0.000 0.982 43 R CB -0.439 29.858 30.300 -0.004 0.000 0.868 43 R HN 0.432 nan 8.270 nan 0.000 0.453 44 c N 0.901 119.518 118.600 0.029 0.000 2.430 44 c HA -0.020 4.550 4.570 -0.000 0.000 0.288 44 c C 2.196 176.307 174.090 0.035 0.000 1.448 44 c CA 0.399 56.749 56.329 0.035 0.000 1.784 44 c CB -0.888 41.651 42.510 0.048 0.000 1.776 44 c HN 0.578 nan 8.230 nan 0.000 0.547 45 Q N 0.624 120.451 119.800 0.046 0.000 2.291 45 Q HA -0.155 4.185 4.340 -0.000 0.000 0.205 45 Q C 1.914 177.975 176.000 0.101 0.000 0.970 45 Q CA 1.003 56.841 55.803 0.058 0.000 0.876 45 Q CB -0.122 28.664 28.738 0.079 0.000 0.935 45 Q HN 0.732 nan 8.270 nan 0.000 0.455 46 E N 1.021 121.285 120.200 0.107 0.000 2.058 46 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 46 E C 1.798 178.474 176.600 0.126 0.000 0.997 46 E CA 1.065 57.555 56.400 0.150 0.000 0.801 46 E CB -0.008 29.742 29.700 0.084 0.000 0.746 46 E HN 0.211 nan 8.360 nan 0.000 0.450 47 E N 1.398 121.627 120.200 0.049 0.000 2.187 47 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 47 E C 1.375 177.956 176.600 -0.032 0.000 1.004 47 E CA 1.498 57.904 56.400 0.009 0.000 0.813 47 E CB -0.300 29.393 29.700 -0.012 0.000 0.736 47 E HN 0.271 nan 8.360 nan 0.000 0.468 48 N N -1.605 117.038 118.700 -0.095 0.000 2.272 48 N HA -0.187 4.553 4.740 -0.000 0.000 0.185 48 N C 0.630 175.900 175.510 -0.400 0.000 1.014 48 N CA 1.050 53.929 53.050 -0.284 0.000 0.870 48 N CB -0.110 38.106 38.487 -0.451 0.000 0.975 48 N HN 0.308 nan 8.380 nan 0.000 0.433 49 Y N 0.160 120.458 120.300 -0.004 0.000 2.458 49 Y HA 0.292 4.842 4.550 -0.000 0.000 0.256 49 Y C 0.040 175.936 175.900 -0.006 0.000 1.159 49 Y CA -0.335 57.762 58.100 -0.004 0.000 1.261 49 Y CB 0.461 38.919 38.460 -0.003 0.000 1.119 49 Y HN -0.090 nan 8.280 nan 0.000 0.524 50 L N 3.329 124.604 121.223 0.086 0.000 2.305 50 L HA 0.196 4.536 4.340 -0.000 0.000 0.281 50 L C -0.996 175.889 176.870 0.024 0.000 1.085 50 L CA -1.570 53.302 54.840 0.052 0.000 0.813 50 L CB 0.985 43.062 42.059 0.030 0.000 1.157 50 L HN -0.013 nan 8.230 nan 0.000 0.436 51 P HA -0.076 nan 4.420 nan 0.000 0.220 51 P C 0.409 177.709 177.300 -0.000 0.000 1.148 51 P CA 0.565 63.672 63.100 0.012 0.000 0.803 51 P CB 0.185 31.894 31.700 0.015 0.000 0.782 52 S N 1.182 116.880 115.700 -0.003 0.000 2.585 52 S HA 0.508 4.978 4.470 -0.000 0.000 0.277 52 S C -2.304 172.286 174.600 -0.018 0.000 1.241 52 S CA -1.500 56.694 58.200 -0.010 0.000 1.041 52 S CB 0.718 63.912 63.200 -0.010 0.000 0.987 52 S HN 0.022 nan 8.310 nan 0.000 0.512 53 P HA 0.391 nan 4.420 nan 0.000 0.277 53 P C -0.358 176.920 177.300 -0.037 0.000 1.240 53 P CA -0.516 62.567 63.100 -0.029 0.000 0.798 53 P CB 0.470 32.154 31.700 -0.026 0.000 0.979 54 c N 0.341 118.911 118.600 -0.050 0.000 2.971 54 c HA 0.813 5.383 4.570 -0.000 0.000 0.310 54 c C -0.904 173.131 174.090 -0.093 0.000 1.285 54 c CA -0.585 55.703 56.329 -0.068 0.000 1.593 54 c CB 1.421 43.886 42.510 -0.075 0.000 2.076 54 c HN 0.722 nan 8.230 nan 0.000 0.472 55 Q N 0.665 120.394 119.800 -0.120 0.000 2.284 55 Q HA 0.508 4.848 4.340 -0.000 0.000 0.269 55 Q C -0.304 175.553 176.000 -0.238 0.000 1.026 55 Q CA -0.199 55.511 55.803 -0.155 0.000 0.831 55 Q CB 2.414 31.096 28.738 -0.094 0.000 1.322 55 Q HN 0.882 nan 8.270 nan 0.000 0.419 56 S N 1.207 116.642 115.700 -0.442 0.000 2.524 56 S HA 0.249 4.719 4.470 -0.000 0.000 0.222 56 S C 0.541 174.884 174.600 -0.428 0.000 1.040 56 S CA 0.233 58.051 58.200 -0.636 0.000 0.915 56 S CB 0.718 63.132 63.200 -1.309 0.000 0.831 56 S HN 0.745 nan 8.310 nan 0.000 0.492 57 G N 1.006 109.683 108.800 -0.206 0.000 2.683 57 G HA2 0.315 4.275 3.960 -0.000 0.000 0.260 57 G HA3 0.315 4.275 3.960 -0.000 0.000 0.260 57 G C 0.230 175.178 174.900 0.080 0.000 1.238 57 G CA -0.032 45.176 45.100 0.180 0.000 0.934 57 G HN 0.256 nan 8.290 nan 0.000 0.534 58 Q N -1.248 118.613 119.800 0.101 0.000 2.422 58 Q HA 0.240 4.580 4.340 -0.000 0.000 0.255 58 Q C 0.762 176.790 176.000 0.046 0.000 0.864 58 Q CA 0.428 56.264 55.803 0.056 0.000 0.968 58 Q CB 0.699 29.471 28.738 0.056 0.000 1.130 58 Q HN 0.505 nan 8.270 nan 0.000 0.556 59 K N 1.580 122.015 120.400 0.058 0.000 2.427 59 K HA 0.389 4.709 4.320 -0.000 0.000 0.252 59 K C -2.817 173.814 176.600 0.051 0.000 0.931 59 K CA -2.410 53.903 56.287 0.044 0.000 0.793 59 K CB 1.896 34.418 32.500 0.036 0.000 1.211 59 K HN -0.136 nan 8.250 nan 0.000 0.426 60 P HA 0.129 nan 4.420 nan 0.000 0.275 60 P C -0.502 176.826 177.300 0.046 0.000 1.228 60 P CA -0.362 62.764 63.100 0.045 0.000 0.786 60 P CB 0.531 32.252 31.700 0.034 0.000 0.927 61 c N -1.476 117.156 118.600 0.055 0.000 3.311 61 c HA 0.829 5.399 4.570 -0.000 0.000 0.325 61 c C 0.972 175.121 174.090 0.099 0.000 1.352 61 c CA 0.197 56.566 56.329 0.067 0.000 1.308 61 c CB 0.903 43.450 42.510 0.061 0.000 1.619 61 c HN 0.920 nan 8.230 nan 0.000 0.469 62 G N 1.229 110.109 108.800 0.132 0.000 2.602 62 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.317 62 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.317 62 G C 0.155 175.120 174.900 0.107 0.000 1.327 62 G CA 0.492 45.688 45.100 0.161 0.000 0.971 62 G HN 2.370 nan 8.290 nan 0.000 0.540 63 S N 0.847 116.623 115.700 0.127 0.000 2.415 63 S HA 0.529 4.999 4.470 -0.000 0.000 0.313 63 S C 1.126 175.772 174.600 0.078 0.000 1.067 63 S CA 0.921 59.168 58.200 0.079 0.000 1.099 63 S CB -0.121 63.115 63.200 0.059 0.000 0.991 63 S HN 2.595 nan 8.310 nan 0.000 0.491 64 G N 3.745 112.579 108.800 0.057 0.000 2.305 64 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.287 64 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.287 64 G C 0.386 175.320 174.900 0.057 0.000 1.036 64 G CA 0.131 45.260 45.100 0.048 0.000 0.887 64 G HN 1.144 nan 8.290 nan 0.000 0.505 65 G N -1.385 107.455 108.800 0.066 0.000 2.788 65 G HA2 0.837 4.797 3.960 -0.000 0.000 0.293 65 G HA3 0.837 4.797 3.960 -0.000 0.000 0.293 65 G C -0.491 174.453 174.900 0.072 0.000 1.305 65 G CA -1.138 43.998 45.100 0.061 0.000 1.005 65 G HN 0.497 nan 8.290 nan 0.000 0.496 66 R N -1.310 119.251 120.500 0.101 0.000 2.698 66 R HA 0.364 4.704 4.340 -0.000 0.000 0.275 66 R C -1.247 175.115 176.300 0.103 0.000 1.001 66 R CA -0.679 55.502 56.100 0.134 0.000 0.896 66 R CB 2.035 32.462 30.300 0.210 0.000 1.218 66 R HN 0.521 nan 8.270 nan 0.000 0.462 67 c N 2.296 120.938 118.600 0.070 0.000 2.648 67 c HA 0.121 4.691 4.570 -0.000 0.000 0.406 67 c C 1.672 175.750 174.090 -0.020 0.000 1.406 67 c CA 0.231 56.559 56.329 -0.001 0.000 1.610 67 c CB -0.682 41.837 42.510 0.015 0.000 2.451 67 c HN 0.935 nan 8.230 nan 0.000 0.608 68 A N 3.072 125.722 122.820 -0.284 0.000 1.973 68 A HA 0.652 4.972 4.320 -0.000 0.000 0.210 68 A C 0.974 178.350 177.584 -0.347 0.000 1.200 68 A CA 1.006 52.629 52.037 -0.691 0.000 0.707 68 A CB 0.040 18.200 19.000 -1.401 0.000 0.862 68 A HN 1.042 nan 8.150 nan 0.000 0.461 69 A N -1.674 121.003 122.820 -0.238 0.000 2.583 69 A HA 0.697 5.017 4.320 -0.000 0.000 0.289 69 A C -0.004 177.520 177.584 -0.099 0.000 1.151 69 A CA -0.161 51.789 52.037 -0.144 0.000 0.695 69 A CB -0.061 18.838 19.000 -0.169 0.000 1.290 69 A HN 1.468 nan 8.150 nan 0.000 0.419 70 A N -0.161 122.617 122.820 -0.069 0.000 2.540 70 A HA 0.455 4.775 4.320 -0.000 0.000 0.264 70 A C 1.567 179.118 177.584 -0.054 0.000 1.080 70 A CA 1.244 53.252 52.037 -0.049 0.000 0.776 70 A CB -1.471 17.506 19.000 -0.039 0.000 1.011 70 A HN 2.798 nan 8.150 nan 0.000 0.514 71 G N 1.785 110.559 108.800 -0.043 0.000 2.179 71 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.257 71 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.257 71 G C -0.036 174.836 174.900 -0.047 0.000 1.010 71 G CA 0.613 45.692 45.100 -0.034 0.000 0.736 71 G HN 0.963 nan 8.290 nan 0.000 0.513 72 I N -0.370 120.150 120.570 -0.084 0.000 2.533 72 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 72 I C 0.111 176.118 176.117 -0.182 0.000 1.056 72 I CA -1.015 60.209 61.300 -0.128 0.000 1.057 72 I CB 2.106 40.006 38.000 -0.167 0.000 1.240 72 I HN 0.169 nan 8.210 nan 0.000 0.423 73 c N 6.500 124.957 118.600 -0.238 0.000 2.329 73 c HA 0.787 5.357 4.570 -0.000 0.000 0.329 73 c C -0.100 173.700 174.090 -0.482 0.000 1.275 73 c CA -0.182 55.960 56.329 -0.312 0.000 1.726 73 c CB -0.381 41.987 42.510 -0.235 0.000 2.291 73 c HN 0.922 nan 8.230 nan 0.000 0.514 74 c N 4.136 122.550 118.600 -0.310 0.000 2.712 74 c HA 0.884 5.454 4.570 -0.000 0.000 0.308 74 c C 0.242 174.316 174.090 -0.026 0.000 1.201 74 c CA -0.438 55.755 56.329 -0.227 0.000 1.554 74 c CB 1.459 43.811 42.510 -0.263 0.000 2.117 74 c HN 1.037 nan 8.230 nan 0.000 0.480 75 S N 1.118 116.818 115.700 0.000 0.000 2.759 75 S HA 0.618 5.088 4.470 -0.000 0.000 0.310 75 S C -2.545 172.103 174.600 0.080 0.000 1.123 75 S CA -1.063 57.174 58.200 0.061 0.000 0.959 75 S CB 1.178 64.405 63.200 0.045 0.000 1.172 75 S HN 0.435 nan 8.310 nan 0.000 0.539 76 P HA -0.003 nan 4.420 nan 0.000 0.225 76 P C 0.390 177.717 177.300 0.046 0.000 1.148 76 P CA 1.114 64.250 63.100 0.061 0.000 0.779 76 P CB -0.086 31.633 31.700 0.031 0.000 0.780 77 D N -2.634 117.788 120.400 0.037 0.000 2.469 77 D HA 0.214 4.854 4.640 -0.000 0.000 0.213 77 D C 0.684 176.999 176.300 0.026 0.000 1.135 77 D CA -0.072 53.946 54.000 0.029 0.000 0.834 77 D CB 0.890 41.705 40.800 0.024 0.000 1.009 77 D HN 0.038 nan 8.370 nan 0.000 0.507 78 G N -0.500 108.311 108.800 0.019 0.000 2.466 78 G HA2 0.432 4.392 3.960 -0.000 0.000 0.291 78 G HA3 0.432 4.392 3.960 -0.000 0.000 0.291 78 G C -1.767 173.100 174.900 -0.056 0.000 1.460 78 G CA -0.571 44.531 45.100 0.004 0.000 0.791 78 G HN 0.208 nan 8.290 nan 0.000 0.505 79 c N 0.116 118.669 118.600 -0.080 0.000 2.898 79 c HA 1.009 5.579 4.570 -0.000 0.000 0.304 79 c C -0.757 173.258 174.090 -0.124 0.000 1.237 79 c CA -0.750 55.459 56.329 -0.199 0.000 1.529 79 c CB 1.291 43.695 42.510 -0.177 0.000 2.021 79 c HN 1.206 nan 8.230 nan 0.000 0.474 80 H N -1.725 117.314 119.070 -0.051 0.000 3.046 80 H HA 0.526 5.082 4.556 0.000 0.000 0.363 80 H C -1.191 174.108 175.328 -0.048 0.000 1.203 80 H CA -0.724 55.299 56.048 -0.043 0.000 1.169 80 H CB 0.227 29.973 29.762 -0.028 0.000 1.851 80 H HN 0.567 nan 8.280 nan 0.000 0.546 81 E N 1.375 121.653 120.200 0.130 0.000 2.452 81 E HA 0.163 4.513 4.350 -0.000 0.000 0.261 81 E C -0.674 176.004 176.600 0.130 0.000 0.987 81 E CA 0.433 56.875 56.400 0.070 0.000 0.926 81 E CB 0.511 30.227 29.700 0.028 0.000 0.934 81 E HN 0.511 nan 8.360 nan 0.000 0.452 82 D N 3.430 123.877 120.400 0.079 0.000 2.613 82 D HA 0.093 4.733 4.640 -0.000 0.000 0.230 82 D C -2.093 174.225 176.300 0.031 0.000 1.365 82 D CA -1.907 52.141 54.000 0.080 0.000 0.976 82 D CB 1.623 42.502 40.800 0.132 0.000 1.415 82 D HN 0.095 nan 8.370 nan 0.000 0.589 83 P HA -0.115 nan 4.420 nan 0.000 0.219 83 P C 1.135 178.441 177.300 0.009 0.000 1.146 83 P CA 0.612 63.717 63.100 0.008 0.000 0.808 83 P CB 0.287 31.990 31.700 0.004 0.000 0.779 84 A N -0.510 122.320 122.820 0.017 0.000 2.070 84 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 84 A C 2.182 179.774 177.584 0.013 0.000 1.159 84 A CA 1.427 53.474 52.037 0.016 0.000 0.656 84 A CB -1.578 17.436 19.000 0.025 0.000 0.800 84 A HN 0.293 nan 8.150 nan 0.000 0.453 85 c N 0.452 119.058 118.600 0.009 0.000 2.697 85 c HA 0.142 4.712 4.570 -0.000 0.000 0.267 85 c C 0.288 174.373 174.090 -0.009 0.000 1.278 85 c CA -1.194 55.134 56.329 -0.002 0.000 1.708 85 c CB -1.269 41.230 42.510 -0.019 0.000 1.860 85 c HN 0.459 nan 8.230 nan 0.000 0.589 86 D N 2.251 122.648 120.400 -0.005 0.000 2.400 86 D HA 0.152 4.792 4.640 -0.000 0.000 0.238 86 D C -1.644 174.653 176.300 -0.005 0.000 1.157 86 D CA -0.189 53.806 54.000 -0.008 0.000 0.889 86 D CB 0.206 41.003 40.800 -0.006 0.000 1.199 86 D HN 0.191 nan 8.370 nan 0.000 0.436 87 P HA 0.000 nan 4.420 nan 0.000 0.000 87 P CA 0.000 63.099 63.100 -0.002 0.000 0.000 87 P CB 0.000 31.698 31.700 -0.004 0.000 0.000