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_C 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 0.000 176.080 176.094 -0.023 0.000 1.182 7 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 7 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 8 R N 0.380 120.866 120.500 -0.024 0.000 2.694 8 R HA 0.517 4.857 4.340 -0.000 0.000 0.268 8 R C -0.063 176.211 176.300 -0.045 0.000 1.061 8 R CA 0.253 56.336 56.100 -0.028 0.000 1.133 8 R CB 0.312 30.599 30.300 -0.022 0.000 1.020 8 R HN 0.796 nan 8.270 nan 0.000 0.475 9 T N 2.028 116.552 114.554 -0.050 0.000 2.918 9 T HA 0.114 4.464 4.350 -0.000 0.000 0.302 9 T C 0.377 175.030 174.700 -0.078 0.000 1.045 9 T CA -0.506 61.547 62.100 -0.078 0.000 1.114 9 T CB 0.444 69.273 68.868 -0.066 0.000 0.965 9 T HN 0.574 nan 8.240 nan 0.000 0.540 10 c N 2.460 120.990 118.600 -0.117 0.000 2.639 10 c HA 0.271 4.841 4.570 -0.000 0.000 0.360 10 c C 1.174 175.228 174.090 -0.059 0.000 1.351 10 c CA -1.025 55.250 56.329 -0.090 0.000 2.408 10 c CB -0.704 41.732 42.510 -0.124 0.000 2.517 10 c HN 0.728 nan 8.230 nan 0.000 0.696 11 L N 3.866 125.071 121.223 -0.030 0.000 2.559 11 L HA 0.118 4.457 4.340 -0.000 0.000 0.282 11 L C -1.511 175.355 176.870 -0.006 0.000 1.232 11 L CA -0.533 54.300 54.840 -0.012 0.000 0.885 11 L CB -0.141 41.919 42.059 0.003 0.000 1.131 11 L HN 0.510 nan 8.230 nan 0.000 0.498 12 P HA 0.216 nan 4.420 nan 0.000 0.274 12 P C -0.915 176.396 177.300 0.018 0.000 1.256 12 P CA -0.483 62.625 63.100 0.014 0.000 0.795 12 P CB 1.297 33.003 31.700 0.010 0.000 1.038 13 c N -3.794 114.824 118.600 0.029 0.000 3.249 13 c HA 0.872 5.442 4.570 -0.000 0.000 0.350 13 c C 0.457 174.542 174.090 -0.009 0.000 1.431 13 c CA 0.136 56.470 56.329 0.009 0.000 1.209 13 c CB 0.719 43.245 42.510 0.027 0.000 1.546 13 c HN 1.005 nan 8.230 nan 0.000 0.450 14 G N 0.547 109.293 108.800 -0.091 0.000 2.750 14 G HA2 0.069 4.029 3.960 -0.000 0.000 0.228 14 G HA3 0.069 4.029 3.960 -0.000 0.000 0.228 14 G C -2.945 171.887 174.900 -0.113 0.000 1.367 14 G CA -0.390 44.595 45.100 -0.191 0.000 0.871 14 G HN 0.943 nan 8.290 nan 0.000 0.560 15 P HA 0.326 nan 4.420 nan 0.000 0.255 15 P C 0.922 178.223 177.300 0.001 0.000 1.173 15 P CA 2.160 65.239 63.100 -0.035 0.000 0.780 15 P CB 0.056 31.768 31.700 0.020 0.000 0.758 16 G N 3.800 112.596 108.800 -0.007 0.000 2.283 16 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.280 16 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.280 16 G C 0.939 175.844 174.900 0.009 0.000 1.029 16 G CA 0.416 45.518 45.100 0.003 0.000 0.840 16 G HN 0.984 nan 8.290 nan 0.000 0.505 17 G N -0.726 108.075 108.800 0.002 0.000 2.337 17 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.290 17 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.290 17 G C 1.009 175.926 174.900 0.030 0.000 1.003 17 G CA 1.396 46.502 45.100 0.010 0.000 0.825 17 G HN 0.927 nan 8.290 nan 0.000 0.509 18 K N -0.077 120.349 120.400 0.043 0.000 2.487 18 K HA 0.254 4.574 4.320 -0.000 0.000 0.192 18 K C 1.518 178.172 176.600 0.090 0.000 1.027 18 K CA 0.412 56.736 56.287 0.061 0.000 1.054 18 K CB 0.421 32.959 32.500 0.063 0.000 0.824 18 K HN 0.426 nan 8.250 nan 0.000 0.510 19 G N 0.446 109.306 108.800 0.101 0.000 2.568 19 G HA2 0.526 4.486 3.960 -0.000 0.000 0.313 19 G HA3 0.526 4.486 3.960 -0.000 0.000 0.313 19 G C -0.847 174.130 174.900 0.129 0.000 1.227 19 G CA -0.664 44.526 45.100 0.149 0.000 0.979 19 G HN -0.062 nan 8.290 nan 0.000 0.486 20 R N -0.989 119.622 120.500 0.185 0.000 2.750 20 R HA 0.407 4.747 4.340 -0.000 0.000 0.281 20 R C -1.031 175.359 176.300 0.151 0.000 0.972 20 R CA -0.573 55.584 56.100 0.096 0.000 0.912 20 R CB 1.443 31.737 30.300 -0.010 0.000 1.187 20 R HN 0.536 nan 8.270 nan 0.000 0.464 21 c N 2.198 120.823 118.600 0.042 0.000 2.585 21 c HA 0.264 4.834 4.570 -0.000 0.000 0.406 21 c C 1.280 175.354 174.090 -0.027 0.000 1.312 21 c CA -0.178 56.202 56.329 0.084 0.000 1.924 21 c CB -1.042 41.492 42.510 0.039 0.000 2.578 21 c HN 0.698 nan 8.230 nan 0.000 0.580 22 F N 1.337 121.312 119.950 0.041 0.000 2.704 22 F HA 0.399 4.926 4.527 -0.000 0.000 0.304 22 F C 1.415 177.234 175.800 0.032 0.000 1.094 22 F CA 0.601 58.622 58.000 0.035 0.000 1.275 22 F CB 0.108 39.130 39.000 0.036 0.000 1.073 22 F HN 0.801 nan 8.300 nan 0.000 0.586 23 G N -1.230 107.676 108.800 0.176 0.000 2.506 23 G HA2 0.291 4.251 3.960 -0.000 0.000 0.292 23 G HA3 0.291 4.251 3.960 -0.000 0.000 0.292 23 G C -2.388 172.564 174.900 0.086 0.000 1.425 23 G CA -0.838 44.329 45.100 0.112 0.000 0.788 23 G HN -0.328 nan 8.290 nan 0.000 0.490 24 P HA -0.130 nan 4.420 nan 0.000 0.218 24 P C 1.342 178.679 177.300 0.062 0.000 1.154 24 P CA 2.453 65.583 63.100 0.051 0.000 0.872 24 P CB 0.199 31.919 31.700 0.034 0.000 0.790 25 S N -2.527 113.215 115.700 0.069 0.000 2.751 25 S HA 0.383 4.853 4.470 -0.000 0.000 0.247 25 S C -0.027 174.630 174.600 0.094 0.000 1.103 25 S CA -0.548 57.696 58.200 0.073 0.000 1.090 25 S CB -0.813 62.421 63.200 0.057 0.000 0.928 25 S HN -0.043 nan 8.310 nan 0.000 0.502 26 I N 1.459 122.102 120.570 0.122 0.000 2.468 26 I HA 0.408 4.578 4.170 -0.000 0.000 0.285 26 I C -0.883 175.366 176.117 0.221 0.000 1.039 26 I CA -0.763 60.629 61.300 0.153 0.000 1.074 26 I CB 1.820 39.908 38.000 0.148 0.000 1.228 26 I HN 0.335 nan 8.210 nan 0.000 0.436 27 c N 7.223 125.968 118.600 0.242 0.000 2.322 27 c HA 0.787 5.357 4.570 -0.000 0.000 0.324 27 c C -0.149 174.138 174.090 0.327 0.000 1.249 27 c CA -0.221 56.285 56.329 0.295 0.000 1.453 27 c CB -0.552 42.099 42.510 0.236 0.000 2.145 27 c HN 0.934 nan 8.230 nan 0.000 0.466 28 c N 3.752 122.537 118.600 0.308 0.000 2.802 28 c HA 1.014 5.584 4.570 -0.000 0.000 0.307 28 c C 0.354 174.572 174.090 0.213 0.000 1.222 28 c CA -0.294 56.119 56.329 0.140 0.000 1.580 28 c CB 1.317 43.700 42.510 -0.211 0.000 2.119 28 c HN 1.196 nan 8.230 nan 0.000 0.479 29 G N 0.701 109.573 108.800 0.120 0.000 2.746 29 G HA2 0.444 4.404 3.960 -0.000 0.000 0.297 29 G HA3 0.444 4.404 3.960 -0.000 0.000 0.297 29 G C -0.163 174.770 174.900 0.055 0.000 1.426 29 G CA -0.211 44.962 45.100 0.122 0.000 0.989 29 G HN 0.664 nan 8.290 nan 0.000 0.520 30 D N 0.333 120.766 120.400 0.054 0.000 2.158 30 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 30 D C 1.397 177.706 176.300 0.015 0.000 0.995 30 D CA 1.084 55.098 54.000 0.024 0.000 0.846 30 D CB 0.513 41.332 40.800 0.031 0.000 0.941 30 D HN 0.426 nan 8.370 nan 0.000 0.456 31 E N -0.408 119.811 120.200 0.032 0.000 2.444 31 E HA 0.142 4.492 4.350 -0.000 0.000 0.191 31 E C 1.530 178.152 176.600 0.036 0.000 1.041 31 E CA -0.046 56.370 56.400 0.028 0.000 0.883 31 E CB 0.739 30.459 29.700 0.035 0.000 1.024 31 E HN 0.357 nan 8.360 nan 0.000 0.470 32 L N -2.056 119.188 121.223 0.036 0.000 2.758 32 L HA 0.311 4.651 4.340 -0.000 0.000 0.234 32 L C 1.183 177.991 176.870 -0.103 0.000 1.049 32 L CA 0.340 55.209 54.840 0.048 0.000 0.908 32 L CB 0.467 42.647 42.059 0.201 0.000 1.362 32 L HN 0.160 nan 8.230 nan 0.000 0.499 33 G N -0.122 108.605 108.800 -0.121 0.000 2.482 33 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.214 33 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.214 33 G C -0.908 173.820 174.900 -0.287 0.000 1.271 33 G CA -0.402 44.567 45.100 -0.219 0.000 0.944 33 G HN 0.094 nan 8.290 nan 0.000 0.568 34 c N -0.404 117.963 118.600 -0.387 0.000 2.441 34 c HA 0.740 5.310 4.570 -0.000 0.000 0.318 34 c C -0.503 173.326 174.090 -0.435 0.000 1.222 34 c CA -0.538 55.600 56.329 -0.319 0.000 1.474 34 c CB 0.411 42.786 42.510 -0.225 0.000 2.125 34 c HN 0.523 nan 8.230 nan 0.000 0.479 35 F N 2.443 122.380 119.950 -0.021 0.000 2.411 35 F HA 0.524 5.051 4.527 -0.000 0.000 0.352 35 F C 0.159 175.956 175.800 -0.005 0.000 1.123 35 F CA -0.599 57.396 58.000 -0.009 0.000 1.044 35 F CB 1.202 40.206 39.000 0.007 0.000 1.135 35 F HN 0.190 nan 8.300 nan 0.000 0.461 36 V N 2.998 122.985 119.914 0.122 0.000 2.304 36 V HA 0.529 4.649 4.120 -0.000 0.000 0.278 36 V C 0.544 176.682 176.094 0.073 0.000 1.018 36 V CA -0.520 61.824 62.300 0.073 0.000 0.814 36 V CB 0.704 32.532 31.823 0.007 0.000 1.021 36 V HN 1.046 nan 8.190 nan 0.000 0.440 37 G N 3.657 112.505 108.800 0.080 0.000 2.143 37 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.248 37 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.248 37 G C 0.329 175.267 174.900 0.062 0.000 0.991 37 G CA 0.477 45.613 45.100 0.060 0.000 0.689 37 G HN 1.033 nan 8.290 nan 0.000 0.522 38 T N -3.458 111.151 114.554 0.091 0.000 2.897 38 T HA 0.784 5.134 4.350 -0.000 0.000 0.278 38 T C 1.779 176.492 174.700 0.021 0.000 0.981 38 T CA 0.418 62.564 62.100 0.078 0.000 0.973 38 T CB 1.647 70.611 68.868 0.160 0.000 1.092 38 T HN 1.362 nan 8.240 nan 0.000 0.543 39 A N 0.379 123.192 122.820 -0.011 0.000 1.948 39 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 39 A C 2.065 179.589 177.584 -0.100 0.000 1.177 39 A CA 1.984 53.994 52.037 -0.045 0.000 0.636 39 A CB -1.238 17.733 19.000 -0.048 0.000 0.815 39 A HN 0.942 nan 8.150 nan 0.000 0.449 40 E N -0.343 119.733 120.200 -0.207 0.000 2.267 40 E HA 0.006 4.356 4.350 -0.000 0.000 0.197 40 E C 1.625 178.112 176.600 -0.188 0.000 0.998 40 E CA 1.063 57.245 56.400 -0.364 0.000 0.830 40 E CB -0.236 28.839 29.700 -1.042 0.000 0.751 40 E HN 0.618 nan 8.360 nan 0.000 0.491 41 A N -0.191 122.594 122.820 -0.058 0.000 2.387 41 A HA 0.218 4.538 4.320 -0.000 0.000 0.234 41 A C 1.553 179.152 177.584 0.025 0.000 1.253 41 A CA -0.242 51.810 52.037 0.025 0.000 0.894 41 A CB -0.115 18.942 19.000 0.094 0.000 0.963 41 A HN 0.135 nan 8.150 nan 0.000 0.508 42 L N -0.797 120.426 121.223 0.001 0.000 2.046 42 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 42 L C 2.618 179.501 176.870 0.022 0.000 1.077 42 L CA 1.670 56.517 54.840 0.012 0.000 0.747 42 L CB -0.345 41.713 42.059 -0.002 0.000 0.896 42 L HN 0.498 nan 8.230 nan 0.000 0.432 43 R N -0.445 120.061 120.500 0.009 0.000 2.241 43 R HA -0.153 4.187 4.340 -0.000 0.000 0.224 43 R C 2.220 178.542 176.300 0.037 0.000 1.101 43 R CA 1.192 57.301 56.100 0.016 0.000 0.995 43 R CB -0.339 29.962 30.300 0.001 0.000 0.870 43 R HN 0.404 nan 8.270 nan 0.000 0.463 44 c N 0.558 119.184 118.600 0.044 0.000 2.419 44 c HA -0.035 4.535 4.570 -0.000 0.000 0.283 44 c C 2.186 176.315 174.090 0.065 0.000 1.373 44 c CA 0.482 56.844 56.329 0.055 0.000 1.781 44 c CB -0.782 41.770 42.510 0.069 0.000 1.886 44 c HN 0.582 nan 8.230 nan 0.000 0.520 45 Q N 0.433 120.278 119.800 0.075 0.000 2.297 45 Q HA -0.123 4.216 4.340 -0.000 0.000 0.204 45 Q C 1.988 178.084 176.000 0.160 0.000 0.962 45 Q CA 0.827 56.687 55.803 0.095 0.000 0.879 45 Q CB -0.095 28.705 28.738 0.105 0.000 0.947 45 Q HN 0.639 nan 8.270 nan 0.000 0.462 46 E N 0.962 121.262 120.200 0.167 0.000 2.204 46 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 46 E C 1.673 178.407 176.600 0.225 0.000 0.990 46 E CA 0.701 57.246 56.400 0.241 0.000 0.821 46 E CB -0.017 29.740 29.700 0.095 0.000 0.750 46 E HN 0.333 nan 8.360 nan 0.000 0.477 47 E N 0.820 121.088 120.200 0.113 0.000 2.219 47 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 47 E C 1.484 178.115 176.600 0.052 0.000 0.998 47 E CA 0.499 56.940 56.400 0.068 0.000 0.818 47 E CB -0.455 29.264 29.700 0.031 0.000 0.741 47 E HN 0.448 nan 8.360 nan 0.000 0.477 48 N N -0.644 118.071 118.700 0.025 0.000 2.519 48 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 48 N C 0.802 176.188 175.510 -0.206 0.000 1.062 48 N CA 0.417 53.398 53.050 -0.115 0.000 0.910 48 N CB -0.015 38.345 38.487 -0.213 0.000 0.958 48 N HN 0.215 nan 8.380 nan 0.000 0.445 49 Y N 0.294 120.594 120.300 -0.001 0.000 2.458 49 Y HA 0.274 4.824 4.550 0.000 0.000 0.256 49 Y C 0.116 176.014 175.900 -0.003 0.000 1.159 49 Y CA -0.120 57.979 58.100 -0.002 0.000 1.261 49 Y CB 0.473 38.932 38.460 -0.002 0.000 1.119 49 Y HN -0.087 nan 8.280 nan 0.000 0.524 50 L N 3.472 124.766 121.223 0.118 0.000 2.264 50 L HA 0.258 4.598 4.340 -0.000 0.000 0.289 50 L C -1.251 175.638 176.870 0.033 0.000 1.044 50 L CA -1.576 53.304 54.840 0.068 0.000 0.807 50 L CB 1.166 43.257 42.059 0.052 0.000 1.192 50 L HN -0.054 nan 8.230 nan 0.000 0.425 51 P HA -0.063 nan 4.420 nan 0.000 0.226 51 P C 0.454 177.758 177.300 0.006 0.000 1.153 51 P CA 0.414 63.521 63.100 0.013 0.000 0.777 51 P CB 0.237 31.946 31.700 0.015 0.000 0.794 52 S N 1.353 117.057 115.700 0.007 0.000 2.585 52 S HA 0.501 4.971 4.470 -0.000 0.000 0.277 52 S C -2.284 172.314 174.600 -0.004 0.000 1.241 52 S CA -1.466 56.734 58.200 0.001 0.000 1.041 52 S CB 0.661 63.861 63.200 0.000 0.000 0.987 52 S HN 0.009 nan 8.310 nan 0.000 0.512 53 P HA 0.405 nan 4.420 nan 0.000 0.277 53 P C -0.417 176.871 177.300 -0.019 0.000 1.240 53 P CA -0.499 62.594 63.100 -0.012 0.000 0.798 53 P CB 0.515 32.209 31.700 -0.011 0.000 0.979 54 c N 0.734 119.317 118.600 -0.028 0.000 3.171 54 c HA 0.831 5.401 4.570 -0.000 0.000 0.308 54 c C -1.141 172.911 174.090 -0.064 0.000 1.334 54 c CA -0.529 55.772 56.329 -0.045 0.000 1.473 54 c CB 1.512 43.993 42.510 -0.049 0.000 1.866 54 c HN 0.764 nan 8.230 nan 0.000 0.465 55 Q N 1.775 121.520 119.800 -0.092 0.000 2.313 55 Q HA 0.576 4.916 4.340 -0.000 0.000 0.260 55 Q C -1.243 174.639 176.000 -0.196 0.000 0.972 55 Q CA 0.062 55.792 55.803 -0.121 0.000 0.886 55 Q CB 2.280 30.979 28.738 -0.065 0.000 1.373 55 Q HN 0.972 nan 8.270 nan 0.000 0.416 56 S N 0.968 116.441 115.700 -0.379 0.000 2.722 56 S HA 0.980 5.450 4.470 -0.000 0.000 0.292 56 S C -0.181 174.212 174.600 -0.346 0.000 1.135 56 S CA 0.124 57.990 58.200 -0.556 0.000 1.003 56 S CB 1.550 64.011 63.200 -1.230 0.000 1.067 56 S HN 1.101 nan 8.310 nan 0.000 0.546 57 G N 0.704 109.443 108.800 -0.102 0.000 2.756 57 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.678 57 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.678 57 G C -0.382 174.567 174.900 0.081 0.000 1.349 57 G CA -0.403 44.804 45.100 0.179 0.000 0.847 57 G HN 0.521 nan 8.290 nan 0.000 0.548 58 Q N -0.612 119.244 119.800 0.093 0.000 2.245 58 Q HA 0.161 4.501 4.340 -0.000 0.000 0.250 58 Q C 0.946 176.976 176.000 0.051 0.000 0.830 58 Q CA 0.635 56.471 55.803 0.054 0.000 0.950 58 Q CB 1.236 30.002 28.738 0.046 0.000 1.124 58 Q HN 0.654 nan 8.270 nan 0.000 0.502 59 K N 1.748 122.188 120.400 0.066 0.000 2.413 59 K HA 0.432 4.752 4.320 -0.000 0.000 0.257 59 K C -2.811 173.824 176.600 0.058 0.000 0.946 59 K CA -1.913 54.405 56.287 0.051 0.000 0.823 59 K CB 2.169 34.694 32.500 0.042 0.000 1.109 59 K HN -0.243 nan 8.250 nan 0.000 0.427 60 P HA 0.116 nan 4.420 nan 0.000 0.271 60 P C -0.963 176.358 177.300 0.035 0.000 1.218 60 P CA -0.512 62.614 63.100 0.044 0.000 0.780 60 P CB 0.509 32.227 31.700 0.031 0.000 0.901 61 c N -0.286 118.336 118.600 0.035 0.000 3.306 61 c HA 0.871 5.441 4.570 -0.000 0.000 0.335 61 c C 0.911 175.011 174.090 0.016 0.000 1.382 61 c CA 0.101 56.443 56.329 0.022 0.000 1.254 61 c CB 0.832 43.355 42.510 0.022 0.000 1.555 61 c HN 0.930 nan 8.230 nan 0.000 0.463 62 G N 1.792 110.593 108.800 0.001 0.000 2.602 62 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.306 62 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.306 62 G C 0.050 174.942 174.900 -0.014 0.000 1.301 62 G CA 0.705 45.796 45.100 -0.016 0.000 0.974 62 G HN 2.635 nan 8.290 nan 0.000 0.547 63 S N -0.206 115.479 115.700 -0.025 0.000 2.466 63 S HA 0.567 5.037 4.470 -0.000 0.000 0.313 63 S C 1.148 175.751 174.600 0.005 0.000 1.078 63 S CA 0.599 58.790 58.200 -0.016 0.000 1.115 63 S CB 0.766 63.947 63.200 -0.033 0.000 1.006 63 S HN 2.750 nan 8.310 nan 0.000 0.487 64 G N 2.212 111.021 108.800 0.015 0.000 2.179 64 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.257 64 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.257 64 G C 0.440 175.370 174.900 0.051 0.000 1.010 64 G CA -0.069 45.048 45.100 0.029 0.000 0.736 64 G HN 1.297 nan 8.290 nan 0.000 0.513 65 G N -1.428 107.405 108.800 0.056 0.000 2.820 65 G HA2 0.811 4.771 3.960 -0.000 0.000 0.291 65 G HA3 0.811 4.771 3.960 -0.000 0.000 0.291 65 G C -0.367 174.597 174.900 0.105 0.000 1.323 65 G CA -0.990 44.164 45.100 0.091 0.000 1.055 65 G HN 0.429 nan 8.290 nan 0.000 0.520 66 R N -1.613 118.982 120.500 0.158 0.000 2.698 66 R HA 0.312 4.652 4.340 -0.000 0.000 0.275 66 R C -1.309 175.076 176.300 0.143 0.000 1.001 66 R CA -0.649 55.556 56.100 0.175 0.000 0.896 66 R CB 2.037 32.490 30.300 0.255 0.000 1.218 66 R HN 0.538 nan 8.270 nan 0.000 0.462 67 c N 2.087 120.745 118.600 0.097 0.000 2.648 67 c HA 0.129 4.699 4.570 -0.000 0.000 0.406 67 c C 1.628 175.729 174.090 0.019 0.000 1.406 67 c CA 0.204 56.550 56.329 0.029 0.000 1.610 67 c CB -0.554 41.975 42.510 0.032 0.000 2.451 67 c HN 0.881 nan 8.230 nan 0.000 0.608 68 A N 2.616 125.309 122.820 -0.210 0.000 2.197 68 A HA 0.688 5.008 4.320 -0.000 0.000 0.210 68 A C 0.831 178.282 177.584 -0.221 0.000 1.180 68 A CA 0.849 52.597 52.037 -0.481 0.000 0.846 68 A CB 0.111 18.297 19.000 -1.358 0.000 0.884 68 A HN 1.246 nan 8.150 nan 0.000 0.487 69 A N -1.922 120.813 122.820 -0.142 0.000 2.515 69 A HA 0.635 4.955 4.320 -0.000 0.000 0.292 69 A C -0.162 177.383 177.584 -0.064 0.000 1.065 69 A CA -0.186 51.799 52.037 -0.087 0.000 0.641 69 A CB -0.523 18.406 19.000 -0.119 0.000 1.306 69 A HN 1.557 nan 8.150 nan 0.000 0.441 70 A N 0.007 122.799 122.820 -0.047 0.000 2.550 70 A HA 0.479 4.799 4.320 -0.000 0.000 0.263 70 A C 1.700 179.257 177.584 -0.044 0.000 1.065 70 A CA 1.455 53.470 52.037 -0.036 0.000 0.786 70 A CB -1.378 17.604 19.000 -0.030 0.000 0.985 70 A HN 2.847 nan 8.150 nan 0.000 0.518 71 G N 1.813 110.592 108.800 -0.034 0.000 2.179 71 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.257 71 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.257 71 G C -0.031 174.843 174.900 -0.043 0.000 1.010 71 G CA 0.643 45.724 45.100 -0.032 0.000 0.736 71 G HN 0.976 nan 8.290 nan 0.000 0.513 72 I N -0.211 120.322 120.570 -0.062 0.000 2.447 72 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 72 I C 0.161 176.222 176.117 -0.093 0.000 1.023 72 I CA -0.966 60.283 61.300 -0.084 0.000 1.083 72 I CB 1.974 39.896 38.000 -0.130 0.000 1.245 72 I HN 0.174 nan 8.210 nan 0.000 0.434 73 c N 6.837 125.407 118.600 -0.050 0.000 2.303 73 c HA 0.735 5.305 4.570 -0.000 0.000 0.326 73 c C -0.024 174.044 174.090 -0.036 0.000 1.285 73 c CA -0.200 56.109 56.329 -0.034 0.000 1.675 73 c CB -0.472 42.046 42.510 0.013 0.000 2.289 73 c HN 0.907 nan 8.230 nan 0.000 0.512 74 c N 4.769 123.321 118.600 -0.080 0.000 2.498 74 c HA 0.828 5.398 4.570 -0.000 0.000 0.316 74 c C 0.309 174.460 174.090 0.102 0.000 1.209 74 c CA -0.447 55.855 56.329 -0.045 0.000 1.518 74 c CB 1.050 43.408 42.510 -0.254 0.000 2.147 74 c HN 1.032 nan 8.230 nan 0.000 0.483 75 S N 1.957 117.727 115.700 0.117 0.000 2.739 75 S HA 0.592 5.062 4.470 -0.000 0.000 0.306 75 S C -2.416 172.267 174.600 0.139 0.000 1.115 75 S CA -1.122 57.156 58.200 0.129 0.000 0.985 75 S CB 1.206 64.457 63.200 0.086 0.000 1.133 75 S HN 0.434 nan 8.310 nan 0.000 0.541 76 P HA -0.039 nan 4.420 nan 0.000 0.226 76 P C 0.205 177.556 177.300 0.084 0.000 1.146 76 P CA 1.333 64.494 63.100 0.102 0.000 0.773 76 P CB -0.121 31.619 31.700 0.066 0.000 0.772 77 D N -2.400 118.047 120.400 0.078 0.000 2.599 77 D HA 0.302 4.942 4.640 -0.000 0.000 0.249 77 D C 0.435 176.781 176.300 0.077 0.000 1.313 77 D CA -0.459 53.581 54.000 0.067 0.000 0.815 77 D CB 0.286 41.117 40.800 0.052 0.000 1.077 77 D HN 0.054 nan 8.370 nan 0.000 0.492 78 G N -0.920 107.934 108.800 0.089 0.000 2.361 78 G HA2 0.405 4.365 3.960 -0.000 0.000 0.299 78 G HA3 0.405 4.365 3.960 -0.000 0.000 0.299 78 G C -1.627 173.329 174.900 0.093 0.000 1.544 78 G CA -0.671 44.486 45.100 0.095 0.000 0.860 78 G HN 0.190 nan 8.290 nan 0.000 0.610 79 c N 0.156 118.736 118.600 -0.033 0.000 2.712 79 c HA 0.964 5.534 4.570 -0.000 0.000 0.308 79 c C -0.527 173.396 174.090 -0.278 0.000 1.201 79 c CA -0.675 55.617 56.329 -0.062 0.000 1.554 79 c CB 1.326 43.750 42.510 -0.144 0.000 2.117 79 c HN 0.908 nan 8.230 nan 0.000 0.480 80 H N -0.437 118.598 119.070 -0.059 0.000 2.930 80 H HA 0.334 4.890 4.556 0.000 0.000 0.371 80 H C -0.777 174.519 175.328 -0.053 0.000 1.169 80 H CA -0.562 55.458 56.048 -0.047 0.000 1.157 80 H CB 0.914 30.657 29.762 -0.032 0.000 1.789 80 H HN 0.596 nan 8.280 nan 0.000 0.547 81 E N 1.636 121.859 120.200 0.039 0.000 2.415 81 E HA 0.116 4.466 4.350 -0.000 0.000 0.263 81 E C -0.603 176.015 176.600 0.029 0.000 0.995 81 E CA 0.440 56.844 56.400 0.006 0.000 0.915 81 E CB 0.617 30.313 29.700 -0.007 0.000 0.951 81 E HN 0.332 nan 8.360 nan 0.000 0.449 82 D N 3.676 124.081 120.400 0.008 0.000 2.736 82 D HA 0.118 4.758 4.640 -0.000 0.000 0.243 82 D C -2.024 174.274 176.300 -0.002 0.000 1.304 82 D CA -2.106 51.898 54.000 0.008 0.000 0.934 82 D CB 1.726 42.532 40.800 0.010 0.000 1.382 82 D HN 0.098 nan 8.370 nan 0.000 0.571 83 P HA -0.079 nan 4.420 nan 0.000 0.222 83 P C 1.039 178.337 177.300 -0.003 0.000 1.147 83 P CA 0.467 63.565 63.100 -0.004 0.000 0.790 83 P CB 0.343 32.041 31.700 -0.003 0.000 0.780 84 A N -0.471 122.348 122.820 -0.001 0.000 2.067 84 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 84 A C 2.103 179.688 177.584 0.002 0.000 1.158 84 A CA 1.265 53.303 52.037 0.001 0.000 0.661 84 A CB -1.450 17.552 19.000 0.003 0.000 0.801 84 A HN 0.288 nan 8.150 nan 0.000 0.452 85 c N 0.776 119.374 118.600 -0.002 0.000 2.754 85 c HA 0.173 4.743 4.570 -0.000 0.000 0.276 85 c C 0.056 174.141 174.090 -0.008 0.000 1.264 85 c CA -1.217 55.109 56.329 -0.004 0.000 1.700 85 c CB -1.444 41.058 42.510 -0.014 0.000 1.885 85 c HN 0.425 nan 8.230 nan 0.000 0.607 86 D N 2.464 122.860 120.400 -0.007 0.000 2.414 86 D HA 0.213 4.853 4.640 -0.000 0.000 0.242 86 D C -1.567 174.731 176.300 -0.004 0.000 1.129 86 D CA -0.354 53.641 54.000 -0.008 0.000 0.885 86 D CB 0.328 41.124 40.800 -0.007 0.000 1.198 86 D HN 0.202 nan 8.370 nan 0.000 0.437 87 P HA 0.000 nan 4.420 nan 0.000 0.000 87 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 87 P CB 0.000 31.699 31.700 -0.002 0.000 0.000