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_C 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 0.000 176.079 176.094 -0.024 0.000 1.182 7 V CA 0.000 62.289 62.300 -0.019 0.000 1.235 7 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 8 R N 0.070 120.555 120.500 -0.025 0.000 2.637 8 R HA 0.624 4.964 4.340 0.000 0.000 0.269 8 R C -0.169 176.104 176.300 -0.045 0.000 1.089 8 R CA 0.084 56.167 56.100 -0.029 0.000 1.177 8 R CB 0.498 30.785 30.300 -0.022 0.000 1.091 8 R HN 0.756 nan 8.270 nan 0.000 0.540 9 T N 1.375 115.899 114.554 -0.049 0.000 2.907 9 T HA 0.147 4.497 4.350 0.000 0.000 0.298 9 T C 0.273 174.929 174.700 -0.073 0.000 1.017 9 T CA -0.495 61.559 62.100 -0.076 0.000 1.118 9 T CB 0.456 69.285 68.868 -0.064 0.000 0.948 9 T HN 0.549 nan 8.240 nan 0.000 0.531 10 c N 2.759 121.294 118.600 -0.107 0.000 2.639 10 c HA 0.299 4.869 4.570 0.000 0.000 0.360 10 c C 1.139 175.199 174.090 -0.050 0.000 1.351 10 c CA -1.095 55.187 56.329 -0.078 0.000 2.408 10 c CB -0.694 41.754 42.510 -0.104 0.000 2.517 10 c HN 0.734 nan 8.230 nan 0.000 0.696 11 L N 3.753 124.964 121.223 -0.021 0.000 2.573 11 L HA 0.114 4.454 4.340 0.000 0.000 0.290 11 L C -1.530 175.344 176.870 0.007 0.000 1.247 11 L CA -0.534 54.304 54.840 -0.003 0.000 0.876 11 L CB -0.228 41.835 42.059 0.008 0.000 1.123 11 L HN 0.504 nan 8.230 nan 0.000 0.505 12 P HA 0.268 nan 4.420 nan 0.000 0.276 12 P C -0.985 176.334 177.300 0.032 0.000 1.261 12 P CA -0.477 62.640 63.100 0.028 0.000 0.800 12 P CB 1.380 33.092 31.700 0.020 0.000 1.066 13 c N -4.224 114.403 118.600 0.044 0.000 3.275 13 c HA 0.854 5.424 4.570 0.000 0.000 0.340 13 c C 0.373 174.468 174.090 0.009 0.000 1.366 13 c CA 0.113 56.457 56.329 0.024 0.000 1.227 13 c CB 0.733 43.271 42.510 0.046 0.000 1.512 13 c HN 1.027 nan 8.230 nan 0.000 0.461 14 G N 0.583 109.340 108.800 -0.071 0.000 2.741 14 G HA2 0.080 4.040 3.960 0.000 0.000 0.222 14 G HA3 0.080 4.040 3.960 0.000 0.000 0.222 14 G C -2.932 171.910 174.900 -0.096 0.000 1.364 14 G CA -0.434 44.568 45.100 -0.164 0.000 0.866 14 G HN 0.948 nan 8.290 nan 0.000 0.555 15 P HA 0.308 nan 4.420 nan 0.000 0.247 15 P C 0.881 178.178 177.300 -0.005 0.000 1.141 15 P CA 2.249 65.328 63.100 -0.035 0.000 0.858 15 P CB -0.261 31.444 31.700 0.009 0.000 0.804 16 G N 3.754 112.546 108.800 -0.013 0.000 2.366 16 G HA2 -0.127 3.833 3.960 0.000 0.000 0.299 16 G HA3 -0.127 3.833 3.960 0.000 0.000 0.299 16 G C 0.892 175.796 174.900 0.007 0.000 1.020 16 G CA 0.259 45.358 45.100 -0.002 0.000 1.026 16 G HN 0.960 nan 8.290 nan 0.000 0.512 17 G N -0.660 108.142 108.800 0.003 0.000 2.379 17 G HA2 -0.334 3.626 3.960 0.000 0.000 0.297 17 G HA3 -0.334 3.626 3.960 0.000 0.000 0.297 17 G C 1.116 176.036 174.900 0.033 0.000 1.004 17 G CA 1.121 46.230 45.100 0.015 0.000 0.921 17 G HN 0.770 nan 8.290 nan 0.000 0.511 18 K N -0.135 120.291 120.400 0.044 0.000 2.444 18 K HA 0.176 4.496 4.320 0.000 0.000 0.193 18 K C 1.469 178.124 176.600 0.093 0.000 1.024 18 K CA 0.845 57.169 56.287 0.062 0.000 1.077 18 K CB 0.575 33.113 32.500 0.063 0.000 0.833 18 K HN 0.548 nan 8.250 nan 0.000 0.517 19 G N 0.359 109.222 108.800 0.106 0.000 2.600 19 G HA2 0.598 4.558 3.960 0.000 0.000 0.303 19 G HA3 0.598 4.558 3.960 0.000 0.000 0.303 19 G C -0.859 174.130 174.900 0.149 0.000 1.253 19 G CA -0.556 44.637 45.100 0.156 0.000 0.974 19 G HN -0.094 nan 8.290 nan 0.000 0.483 20 R N -0.989 119.646 120.500 0.224 0.000 2.686 20 R HA 0.395 4.735 4.340 0.000 0.000 0.283 20 R C -1.064 175.384 176.300 0.248 0.000 0.978 20 R CA -0.562 55.636 56.100 0.163 0.000 0.897 20 R CB 1.423 31.765 30.300 0.071 0.000 1.192 20 R HN 0.533 nan 8.270 nan 0.000 0.457 21 c N 2.600 121.265 118.600 0.107 0.000 2.576 21 c HA 0.251 4.821 4.570 0.000 0.000 0.401 21 c C 1.253 175.381 174.090 0.063 0.000 1.314 21 c CA -0.180 56.236 56.329 0.145 0.000 1.855 21 c CB -1.091 41.460 42.510 0.069 0.000 2.537 21 c HN 0.686 nan 8.230 nan 0.000 0.578 22 F N 1.475 121.450 119.950 0.041 0.000 2.678 22 F HA 0.401 4.928 4.527 0.000 0.000 0.305 22 F C 1.414 177.232 175.800 0.031 0.000 1.090 22 F CA 0.522 58.542 58.000 0.033 0.000 1.272 22 F CB 0.009 39.028 39.000 0.032 0.000 1.060 22 F HN 0.800 nan 8.300 nan 0.000 0.576 23 G N -1.248 107.663 108.800 0.184 0.000 2.466 23 G HA2 0.285 4.245 3.960 0.000 0.000 0.291 23 G HA3 0.285 4.245 3.960 0.000 0.000 0.291 23 G C -2.391 172.567 174.900 0.097 0.000 1.460 23 G CA -0.841 44.329 45.100 0.116 0.000 0.791 23 G HN -0.319 nan 8.290 nan 0.000 0.505 24 P HA -0.137 nan 4.420 nan 0.000 0.220 24 P C 1.218 178.562 177.300 0.074 0.000 1.155 24 P CA 2.409 65.549 63.100 0.067 0.000 0.880 24 P CB 0.176 31.908 31.700 0.053 0.000 0.790 25 S N -2.498 113.249 115.700 0.078 0.000 2.740 25 S HA 0.432 4.902 4.470 0.000 0.000 0.244 25 S C -0.084 174.575 174.600 0.098 0.000 1.101 25 S CA -0.555 57.693 58.200 0.080 0.000 1.123 25 S CB -0.694 62.544 63.200 0.064 0.000 1.012 25 S HN -0.044 nan 8.310 nan 0.000 0.491 26 I N 1.264 121.908 120.570 0.123 0.000 2.534 26 I HA 0.455 4.625 4.170 0.000 0.000 0.288 26 I C -0.970 175.270 176.117 0.205 0.000 1.077 26 I CA -0.771 60.615 61.300 0.144 0.000 1.051 26 I CB 2.025 40.107 38.000 0.137 0.000 1.234 26 I HN 0.373 nan 8.210 nan 0.000 0.425 27 c N 6.999 125.733 118.600 0.223 0.000 2.381 27 c HA 0.774 5.344 4.570 0.000 0.000 0.328 27 c C -0.180 174.071 174.090 0.270 0.000 1.190 27 c CA -0.257 56.239 56.329 0.279 0.000 1.369 27 c CB -0.485 42.179 42.510 0.257 0.000 2.029 27 c HN 0.948 nan 8.230 nan 0.000 0.448 28 c N 3.309 122.044 118.600 0.226 0.000 2.719 28 c HA 1.041 5.611 4.570 0.000 0.000 0.327 28 c C 0.429 174.610 174.090 0.151 0.000 1.238 28 c CA -0.181 56.175 56.329 0.045 0.000 1.727 28 c CB 1.488 43.788 42.510 -0.348 0.000 2.256 28 c HN 1.208 nan 8.230 nan 0.000 0.489 29 G N 0.520 109.359 108.800 0.066 0.000 2.761 29 G HA2 0.375 4.335 3.960 0.000 0.000 0.296 29 G HA3 0.375 4.335 3.960 0.000 0.000 0.296 29 G C -0.174 174.747 174.900 0.035 0.000 1.416 29 G CA -0.225 44.933 45.100 0.096 0.000 1.105 29 G HN 0.695 nan 8.290 nan 0.000 0.565 30 D N 0.612 121.038 120.400 0.043 0.000 2.170 30 D HA -0.161 4.479 4.640 0.000 0.000 0.193 30 D C 1.770 178.074 176.300 0.007 0.000 1.004 30 D CA 1.575 55.586 54.000 0.018 0.000 0.860 30 D CB 0.509 41.328 40.800 0.031 0.000 0.931 30 D HN 0.511 nan 8.370 nan 0.000 0.448 31 E N 0.352 120.566 120.200 0.022 0.000 2.045 31 E HA 0.013 4.363 4.350 0.000 0.000 0.190 31 E C 2.701 179.309 176.600 0.013 0.000 0.968 31 E CA 0.045 56.456 56.400 0.018 0.000 0.813 31 E CB -0.624 29.095 29.700 0.030 0.000 0.780 31 E HN 0.307 nan 8.360 nan 0.000 0.455 32 L N 0.071 121.319 121.223 0.041 0.000 1.944 32 L HA -0.077 4.263 4.340 0.000 0.000 0.218 32 L C 1.726 178.554 176.870 -0.070 0.000 1.075 32 L CA 1.653 56.526 54.840 0.055 0.000 0.767 32 L CB -0.898 41.278 42.059 0.195 0.000 0.890 32 L HN 0.335 nan 8.230 nan 0.000 0.434 33 G N -2.438 106.288 108.800 -0.124 0.000 2.247 33 G HA2 -0.037 3.923 3.960 0.000 0.000 0.229 33 G HA3 -0.037 3.923 3.960 0.000 0.000 0.229 33 G C -1.692 173.014 174.900 -0.323 0.000 1.345 33 G CA -0.335 44.623 45.100 -0.238 0.000 1.100 33 G HN 0.221 nan 8.290 nan 0.000 0.473 34 c N -0.257 118.076 118.600 -0.445 0.000 2.507 34 c HA 0.803 5.373 4.570 0.000 0.000 0.319 34 c C -0.896 172.858 174.090 -0.559 0.000 1.208 34 c CA -0.410 55.694 56.329 -0.375 0.000 1.619 34 c CB 0.536 42.895 42.510 -0.252 0.000 2.230 34 c HN 0.474 nan 8.230 nan 0.000 0.492 35 F N 2.256 122.193 119.950 -0.020 0.000 2.382 35 F HA 0.456 4.983 4.527 0.000 0.000 0.361 35 F C 0.018 175.819 175.800 0.002 0.000 1.109 35 F CA -0.573 57.424 58.000 -0.005 0.000 1.031 35 F CB 1.169 40.174 39.000 0.008 0.000 1.234 35 F HN 0.203 nan 8.300 nan 0.000 0.445 36 V N 2.911 122.889 119.914 0.107 0.000 2.311 36 V HA 0.558 4.678 4.120 0.000 0.000 0.275 36 V C 0.727 176.870 176.094 0.082 0.000 1.022 36 V CA -0.251 62.094 62.300 0.075 0.000 0.830 36 V CB 0.611 32.447 31.823 0.022 0.000 1.012 36 V HN 1.043 nan 8.190 nan 0.000 0.452 37 G N 3.912 112.764 108.800 0.086 0.000 2.179 37 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 37 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 37 G C 0.455 175.398 174.900 0.072 0.000 0.977 37 G CA 0.456 45.596 45.100 0.068 0.000 0.641 37 G HN 1.034 nan 8.290 nan 0.000 0.533 38 T N -2.315 112.303 114.554 0.107 0.000 2.788 38 T HA 0.721 5.071 4.350 0.000 0.000 0.280 38 T C 1.818 176.536 174.700 0.030 0.000 0.984 38 T CA 0.548 62.701 62.100 0.089 0.000 0.972 38 T CB 1.499 70.469 68.868 0.170 0.000 1.039 38 T HN 1.388 nan 8.240 nan 0.000 0.530 39 A N 0.363 123.177 122.820 -0.010 0.000 1.940 39 A HA -0.080 4.240 4.320 0.000 0.000 0.219 39 A C 2.107 179.638 177.584 -0.088 0.000 1.176 39 A CA 1.838 53.851 52.037 -0.041 0.000 0.631 39 A CB -1.228 17.743 19.000 -0.048 0.000 0.814 39 A HN 0.948 nan 8.150 nan 0.000 0.446 40 E N -0.290 119.796 120.200 -0.189 0.000 2.333 40 E HA -0.060 4.290 4.350 0.000 0.000 0.200 40 E C 1.449 177.959 176.600 -0.150 0.000 1.010 40 E CA 1.163 57.368 56.400 -0.325 0.000 0.841 40 E CB -0.240 28.896 29.700 -0.940 0.000 0.757 40 E HN 0.616 nan 8.360 nan 0.000 0.508 41 A N -0.258 122.543 122.820 -0.031 0.000 2.535 41 A HA 0.260 4.580 4.320 0.000 0.000 0.273 41 A C 1.365 178.970 177.584 0.035 0.000 1.267 41 A CA -0.321 51.742 52.037 0.042 0.000 0.940 41 A CB -0.021 19.047 19.000 0.114 0.000 1.101 41 A HN 0.136 nan 8.150 nan 0.000 0.521 42 L N -0.807 120.420 121.223 0.008 0.000 2.201 42 L HA -0.081 4.259 4.340 0.000 0.000 0.212 42 L C 2.574 179.454 176.870 0.017 0.000 1.105 42 L CA 1.395 56.243 54.840 0.013 0.000 0.775 42 L CB -0.230 41.828 42.059 -0.002 0.000 0.913 42 L HN 0.584 nan 8.230 nan 0.000 0.440 43 R N -0.340 120.165 120.500 0.009 0.000 2.189 43 R HA -0.119 4.221 4.340 0.000 0.000 0.218 43 R C 2.076 178.395 176.300 0.032 0.000 1.074 43 R CA 1.094 57.199 56.100 0.010 0.000 0.991 43 R CB -0.368 29.931 30.300 -0.001 0.000 0.883 43 R HN 0.330 nan 8.270 nan 0.000 0.457 44 c N 1.099 119.727 118.600 0.047 0.000 2.466 44 c HA 0.018 4.588 4.570 0.000 0.000 0.283 44 c C 1.975 176.109 174.090 0.074 0.000 1.472 44 c CA 0.316 56.682 56.329 0.063 0.000 1.765 44 c CB -0.983 41.575 42.510 0.080 0.000 1.724 44 c HN 0.592 nan 8.230 nan 0.000 0.560 45 Q N 0.415 120.263 119.800 0.079 0.000 2.311 45 Q HA -0.090 4.250 4.340 0.000 0.000 0.203 45 Q C 1.968 178.080 176.000 0.186 0.000 0.954 45 Q CA 0.733 56.605 55.803 0.114 0.000 0.885 45 Q CB -0.045 28.761 28.738 0.112 0.000 0.963 45 Q HN 0.635 nan 8.270 nan 0.000 0.471 46 E N 1.171 121.454 120.200 0.138 0.000 2.110 46 E HA -0.182 4.168 4.350 0.000 0.000 0.193 46 E C 1.768 178.497 176.600 0.216 0.000 0.988 46 E CA 0.749 57.245 56.400 0.161 0.000 0.804 46 E CB -0.052 29.665 29.700 0.029 0.000 0.745 46 E HN 0.321 nan 8.360 nan 0.000 0.458 47 E N 1.080 121.354 120.200 0.124 0.000 2.114 47 E HA -0.205 4.145 4.350 0.000 0.000 0.199 47 E C 1.646 178.304 176.600 0.096 0.000 1.008 47 E CA 0.821 57.274 56.400 0.088 0.000 0.810 47 E CB -0.634 29.095 29.700 0.048 0.000 0.739 47 E HN 0.459 nan 8.360 nan 0.000 0.456 48 N N -0.600 118.156 118.700 0.094 0.000 2.503 48 N HA -0.198 4.542 4.740 0.000 0.000 0.189 48 N C 1.132 176.561 175.510 -0.135 0.000 1.048 48 N CA 0.697 53.730 53.050 -0.027 0.000 0.905 48 N CB -0.133 38.306 38.487 -0.080 0.000 0.951 48 N HN 0.242 nan 8.380 nan 0.000 0.446 49 Y N 0.376 120.676 120.300 0.001 0.000 2.481 49 Y HA 0.249 4.799 4.550 0.000 0.000 0.258 49 Y C 0.429 176.328 175.900 -0.002 0.000 1.103 49 Y CA -0.152 57.948 58.100 -0.000 0.000 1.287 49 Y CB 0.360 38.820 38.460 -0.000 0.000 1.108 49 Y HN -0.084 nan 8.280 nan 0.000 0.529 50 L N 3.850 125.152 121.223 0.131 0.000 2.313 50 L HA 0.166 4.506 4.340 0.000 0.000 0.282 50 L C -1.167 175.723 176.870 0.034 0.000 1.092 50 L CA -1.404 53.479 54.840 0.071 0.000 0.831 50 L CB 0.572 42.663 42.059 0.053 0.000 1.159 50 L HN -0.018 nan 8.230 nan 0.000 0.442 51 P HA -0.070 nan 4.420 nan 0.000 0.223 51 P C 0.431 177.734 177.300 0.004 0.000 1.151 51 P CA 0.454 63.559 63.100 0.009 0.000 0.787 51 P CB 0.202 31.909 31.700 0.011 0.000 0.788 52 S N 1.485 117.188 115.700 0.006 0.000 2.562 52 S HA 0.480 4.950 4.470 0.000 0.000 0.275 52 S C -2.270 172.328 174.600 -0.003 0.000 1.281 52 S CA -1.486 56.715 58.200 0.001 0.000 1.045 52 S CB 0.594 63.795 63.200 0.001 0.000 0.962 52 S HN 0.031 nan 8.310 nan 0.000 0.503 53 P HA 0.394 nan 4.420 nan 0.000 0.278 53 P C -0.375 176.914 177.300 -0.018 0.000 1.238 53 P CA -0.524 62.569 63.100 -0.012 0.000 0.794 53 P CB 0.575 32.268 31.700 -0.012 0.000 0.955 54 c N 0.953 119.538 118.600 -0.026 0.000 2.971 54 c HA 0.836 5.406 4.570 0.000 0.000 0.310 54 c C -0.988 173.066 174.090 -0.060 0.000 1.285 54 c CA -0.535 55.769 56.329 -0.042 0.000 1.593 54 c CB 1.594 44.078 42.510 -0.043 0.000 2.076 54 c HN 0.755 nan 8.230 nan 0.000 0.472 55 Q N 1.510 121.257 119.800 -0.089 0.000 2.327 55 Q HA 0.587 4.927 4.340 0.000 0.000 0.265 55 Q C -1.285 174.599 176.000 -0.194 0.000 0.993 55 Q CA 0.035 55.767 55.803 -0.120 0.000 0.885 55 Q CB 2.420 31.114 28.738 -0.072 0.000 1.379 55 Q HN 0.980 nan 8.270 nan 0.000 0.408 56 S N 0.669 116.155 115.700 -0.356 0.000 2.704 56 S HA 0.978 5.448 4.470 0.000 0.000 0.305 56 S C -0.291 174.049 174.600 -0.433 0.000 1.107 56 S CA 0.028 57.896 58.200 -0.553 0.000 0.993 56 S CB 1.595 64.106 63.200 -1.149 0.000 1.110 56 S HN 1.101 nan 8.310 nan 0.000 0.534 57 G N -0.512 108.154 108.800 -0.223 0.000 2.795 57 G HA2 -0.067 3.893 3.960 0.000 0.000 0.664 57 G HA3 -0.067 3.893 3.960 0.000 0.000 0.664 57 G C 0.000 174.935 174.900 0.058 0.000 1.381 57 G CA -0.213 44.962 45.100 0.125 0.000 0.853 57 G HN 0.793 nan 8.290 nan 0.000 0.545 58 V N 0.318 120.284 119.914 0.087 0.000 3.161 58 V HA 0.307 4.427 4.120 0.000 0.000 0.221 58 V C 1.288 177.411 176.094 0.048 0.000 1.296 58 V CA 1.715 64.044 62.300 0.049 0.000 1.306 58 V CB 0.275 32.123 31.823 0.042 0.000 1.171 58 V HN 0.848 nan 8.190 nan 0.000 0.513 59 K N 2.635 123.069 120.400 0.057 0.000 2.276 59 K HA 0.274 4.594 4.320 0.000 0.000 0.285 59 K C -2.697 173.934 176.600 0.051 0.000 1.062 59 K CA -1.691 54.622 56.287 0.044 0.000 0.918 59 K CB 1.349 33.871 32.500 0.037 0.000 1.055 59 K HN 0.155 nan 8.250 nan 0.000 0.477 60 P HA 0.086 nan 4.420 nan 0.000 0.275 60 P C -0.927 176.390 177.300 0.029 0.000 1.228 60 P CA -0.589 62.533 63.100 0.037 0.000 0.786 60 P CB 0.584 32.299 31.700 0.025 0.000 0.927 61 c N -0.306 118.311 118.600 0.028 0.000 3.320 61 c HA 0.891 5.461 4.570 0.000 0.000 0.335 61 c C 1.078 175.170 174.090 0.004 0.000 1.430 61 c CA 0.088 56.425 56.329 0.013 0.000 1.271 61 c CB 0.827 43.346 42.510 0.015 0.000 1.609 61 c HN 0.895 nan 8.230 nan 0.000 0.457 62 G N 1.651 110.439 108.800 -0.019 0.000 2.632 62 G HA2 -0.003 3.957 3.960 0.000 0.000 0.322 62 G HA3 -0.003 3.957 3.960 0.000 0.000 0.322 62 G C 0.007 174.896 174.900 -0.019 0.000 1.326 62 G CA 0.914 45.992 45.100 -0.037 0.000 0.986 62 G HN 2.612 nan 8.290 nan 0.000 0.541 63 S N -0.617 115.075 115.700 -0.013 0.000 2.520 63 S HA 0.605 5.075 4.470 0.000 0.000 0.324 63 S C 0.983 175.591 174.600 0.013 0.000 1.069 63 S CA 0.562 58.760 58.200 -0.003 0.000 1.121 63 S CB 1.062 64.258 63.200 -0.008 0.000 0.971 63 S HN 2.780 nan 8.310 nan 0.000 0.463 64 G N 2.224 111.034 108.800 0.018 0.000 2.168 64 G HA2 -0.102 3.858 3.960 0.000 0.000 0.257 64 G HA3 -0.102 3.858 3.960 0.000 0.000 0.257 64 G C 0.464 175.393 174.900 0.049 0.000 0.997 64 G CA -0.056 45.061 45.100 0.028 0.000 0.708 64 G HN 1.347 nan 8.290 nan 0.000 0.520 65 G N -1.286 107.545 108.800 0.051 0.000 2.552 65 G HA2 0.796 4.756 3.960 0.000 0.000 0.324 65 G HA3 0.796 4.756 3.960 0.000 0.000 0.324 65 G C -0.389 174.568 174.900 0.096 0.000 1.217 65 G CA -0.942 44.208 45.100 0.082 0.000 0.989 65 G HN 0.476 nan 8.290 nan 0.000 0.490 66 R N -1.417 119.176 120.500 0.154 0.000 2.698 66 R HA 0.359 4.699 4.340 0.000 0.000 0.275 66 R C -1.047 175.355 176.300 0.170 0.000 1.001 66 R CA -0.599 55.603 56.100 0.170 0.000 0.896 66 R CB 2.013 32.441 30.300 0.213 0.000 1.218 66 R HN 0.606 nan 8.270 nan 0.000 0.462 67 c N 2.245 120.913 118.600 0.114 0.000 2.592 67 c HA 0.165 4.735 4.570 0.000 0.000 0.408 67 c C 1.602 175.721 174.090 0.048 0.000 1.436 67 c CA 0.237 56.597 56.329 0.050 0.000 1.595 67 c CB -0.393 42.142 42.510 0.042 0.000 2.487 67 c HN 0.930 nan 8.230 nan 0.000 0.610 68 A N 2.585 125.296 122.820 -0.181 0.000 2.085 68 A HA 0.687 5.008 4.320 0.000 0.000 0.208 68 A C 0.851 178.307 177.584 -0.213 0.000 1.191 68 A CA 0.918 52.676 52.037 -0.464 0.000 0.799 68 A CB 0.082 18.388 19.000 -1.156 0.000 0.877 68 A HN 1.264 nan 8.150 nan 0.000 0.473 69 A N -1.989 120.744 122.820 -0.144 0.000 2.540 69 A HA 0.634 4.954 4.320 0.000 0.000 0.291 69 A C -0.073 177.473 177.584 -0.063 0.000 1.083 69 A CA -0.165 51.819 52.037 -0.089 0.000 0.650 69 A CB -0.469 18.458 19.000 -0.121 0.000 1.292 69 A HN 1.561 nan 8.150 nan 0.000 0.435 70 A N -0.034 122.758 122.820 -0.047 0.000 2.504 70 A HA 0.459 4.779 4.320 0.000 0.000 0.280 70 A C 1.696 179.256 177.584 -0.040 0.000 1.125 70 A CA 1.546 53.562 52.037 -0.035 0.000 0.873 70 A CB -1.603 17.379 19.000 -0.031 0.000 0.997 70 A HN 2.856 nan 8.150 nan 0.000 0.542 71 G N 1.428 110.210 108.800 -0.030 0.000 2.157 71 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 71 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 71 G C -0.019 174.864 174.900 -0.029 0.000 0.979 71 G CA 0.301 45.386 45.100 -0.024 0.000 0.650 71 G HN 0.930 nan 8.290 nan 0.000 0.529 72 I N 0.129 120.668 120.570 -0.052 0.000 2.465 72 I HA 0.494 4.664 4.170 0.000 0.000 0.291 72 I C 0.114 176.187 176.117 -0.073 0.000 1.014 72 I CA -1.018 60.242 61.300 -0.067 0.000 1.093 72 I CB 2.100 40.027 38.000 -0.121 0.000 1.267 72 I HN 0.174 nan 8.210 nan 0.000 0.431 73 c N 6.869 125.450 118.600 -0.032 0.000 2.298 73 c HA 0.727 5.297 4.570 0.000 0.000 0.323 73 c C -0.021 174.050 174.090 -0.031 0.000 1.284 73 c CA -0.290 56.025 56.329 -0.022 0.000 1.577 73 c CB -0.694 41.825 42.510 0.016 0.000 2.249 73 c HN 0.910 nan 8.230 nan 0.000 0.497 74 c N 4.493 123.052 118.600 -0.068 0.000 2.561 74 c HA 0.902 5.472 4.570 0.000 0.000 0.319 74 c C 0.404 174.559 174.090 0.109 0.000 1.198 74 c CA -0.371 55.937 56.329 -0.034 0.000 1.665 74 c CB 1.308 43.699 42.510 -0.198 0.000 2.258 74 c HN 1.012 nan 8.230 nan 0.000 0.493 75 S N 1.073 116.834 115.700 0.103 0.000 2.726 75 S HA 0.585 5.055 4.470 0.000 0.000 0.308 75 S C -2.535 172.141 174.600 0.127 0.000 1.115 75 S CA -1.107 57.164 58.200 0.117 0.000 0.965 75 S CB 1.273 64.515 63.200 0.070 0.000 1.145 75 S HN 0.435 nan 8.310 nan 0.000 0.532 76 P HA -0.004 nan 4.420 nan 0.000 0.229 76 P C 0.022 177.368 177.300 0.076 0.000 1.150 76 P CA 1.253 64.409 63.100 0.093 0.000 0.765 76 P CB -0.158 31.578 31.700 0.060 0.000 0.783 77 D N -2.717 117.722 120.400 0.065 0.000 2.712 77 D HA 0.313 4.953 4.640 0.000 0.000 0.300 77 D C 0.334 176.661 176.300 0.045 0.000 1.521 77 D CA -0.378 53.653 54.000 0.050 0.000 0.790 77 D CB 0.369 41.191 40.800 0.038 0.000 1.155 77 D HN 0.055 nan 8.370 nan 0.000 0.456 78 G N -0.670 108.160 108.800 0.049 0.000 2.377 78 G HA2 0.409 4.369 3.960 0.000 0.000 0.297 78 G HA3 0.409 4.369 3.960 0.000 0.000 0.297 78 G C -1.691 173.227 174.900 0.031 0.000 1.547 78 G CA -0.640 44.483 45.100 0.038 0.000 0.833 78 G HN 0.188 nan 8.290 nan 0.000 0.583 79 c N 1.257 119.866 118.600 0.014 0.000 2.547 79 c HA 0.882 5.452 4.570 0.000 0.000 0.313 79 c C -0.325 173.783 174.090 0.031 0.000 1.191 79 c CA -0.720 55.604 56.329 -0.008 0.000 1.474 79 c CB 1.425 43.891 42.510 -0.073 0.000 2.081 79 c HN 0.918 nan 8.230 nan 0.000 0.476 80 H N 1.087 120.126 119.070 -0.052 0.000 2.821 80 H HA 0.391 4.947 4.556 -0.000 0.000 0.373 80 H C -0.827 174.471 175.328 -0.049 0.000 1.165 80 H CA -0.291 55.732 56.048 -0.042 0.000 1.154 80 H CB 1.917 31.663 29.762 -0.027 0.000 1.765 80 H HN 0.707 nan 8.280 nan 0.000 0.549 81 E N 2.319 122.405 120.200 -0.190 0.000 1.944 81 E HA 0.054 4.404 4.350 0.000 0.000 0.272 81 E C -1.011 175.730 176.600 0.235 0.000 1.195 81 E CA -0.018 56.367 56.400 -0.025 0.000 0.926 81 E CB -0.187 29.427 29.700 -0.144 0.000 1.051 81 E HN 0.332 nan 8.360 nan 0.000 0.404 82 D N 5.806 126.300 120.400 0.156 0.000 2.349 82 D HA 0.153 4.793 4.640 0.000 0.000 0.232 82 D C -1.754 174.573 176.300 0.044 0.000 1.071 82 D CA -2.258 51.806 54.000 0.105 0.000 0.832 82 D CB 1.658 42.492 40.800 0.056 0.000 1.086 82 D HN 0.271 nan 8.370 nan 0.000 0.504 83 P HA -0.119 nan 4.420 nan 0.000 0.218 83 P C 0.970 178.276 177.300 0.010 0.000 1.149 83 P CA 0.556 63.667 63.100 0.017 0.000 0.817 83 P CB 0.219 31.929 31.700 0.016 0.000 0.785 84 A N -0.879 121.946 122.820 0.008 0.000 2.259 84 A HA -0.092 4.228 4.320 0.000 0.000 0.212 84 A C 1.868 179.456 177.584 0.007 0.000 1.178 84 A CA 0.963 53.003 52.037 0.005 0.000 0.734 84 A CB -1.486 17.514 19.000 0.001 0.000 0.774 84 A HN 0.288 nan 8.150 nan 0.000 0.481 85 c N 0.671 119.275 118.600 0.007 0.000 2.881 85 c HA 0.214 4.784 4.570 0.000 0.000 0.290 85 c C -0.052 174.038 174.090 0.000 0.000 1.362 85 c CA -1.139 55.193 56.329 0.005 0.000 1.757 85 c CB -1.149 41.360 42.510 -0.001 0.000 2.265 85 c HN 0.442 nan 8.230 nan 0.000 0.600 86 D N 2.483 122.884 120.400 0.001 0.000 2.302 86 D HA 0.288 4.928 4.640 0.000 0.000 0.248 86 D C -1.589 174.712 176.300 0.001 0.000 1.094 86 D CA -0.295 53.704 54.000 -0.002 0.000 0.897 86 D CB 0.658 41.457 40.800 -0.002 0.000 1.200 86 D HN 0.198 nan 8.370 nan 0.000 0.429 87 P HA 0.000 nan 4.420 nan 0.000 0.000 87 P CA 0.000 63.102 63.100 0.003 0.000 0.000 87 P CB 0.000 31.701 31.700 0.001 0.000 0.000