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_A 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 0.000 176.086 176.094 -0.013 0.000 1.182 7 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 7 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 8 R N 0.827 121.317 120.500 -0.017 0.000 2.435 8 R HA 0.602 4.942 4.340 0.000 0.000 0.308 8 R C -1.052 175.232 176.300 -0.027 0.000 0.975 8 R CA -0.370 55.720 56.100 -0.017 0.000 0.867 8 R CB 1.618 31.911 30.300 -0.011 0.000 1.171 8 R HN 0.649 nan 8.270 nan 0.000 0.470 9 T N 2.954 117.492 114.554 -0.027 0.000 2.866 9 T HA -0.046 4.304 4.350 0.000 0.000 0.293 9 T C 0.806 175.480 174.700 -0.044 0.000 1.005 9 T CA 0.040 62.118 62.100 -0.038 0.000 1.162 9 T CB -0.157 68.695 68.868 -0.026 0.000 0.968 9 T HN 0.588 nan 8.240 nan 0.000 0.530 10 c N 4.943 123.497 118.600 -0.076 0.000 2.494 10 c HA -0.014 4.556 4.570 0.000 0.000 0.399 10 c C 1.025 175.091 174.090 -0.040 0.000 1.388 10 c CA -1.105 55.175 56.329 -0.082 0.000 1.657 10 c CB -1.246 41.160 42.510 -0.174 0.000 2.585 10 c HN 0.567 nan 8.230 nan 0.000 0.601 11 L N 6.117 127.329 121.223 -0.018 0.000 2.483 11 L HA 0.253 4.593 4.340 0.000 0.000 0.276 11 L C -1.188 175.692 176.870 0.016 0.000 1.213 11 L CA -1.596 53.246 54.840 0.002 0.000 0.843 11 L CB -0.757 41.308 42.059 0.011 0.000 1.107 11 L HN 0.510 nan 8.230 nan 0.000 0.487 12 P HA 0.279 nan 4.420 nan 0.000 0.274 12 P C -0.904 176.410 177.300 0.024 0.000 1.237 12 P CA -0.357 62.760 63.100 0.028 0.000 0.793 12 P CB 1.234 32.945 31.700 0.018 0.000 0.977 13 c N -2.078 116.538 118.600 0.027 0.000 3.312 13 c HA 0.847 5.417 4.570 0.000 0.000 0.332 13 c C 0.640 174.703 174.090 -0.044 0.000 1.340 13 c CA 0.210 56.536 56.329 -0.004 0.000 1.265 13 c CB 0.878 43.397 42.510 0.015 0.000 1.563 13 c HN 0.983 nan 8.230 nan 0.000 0.471 14 G N 1.174 109.897 108.800 -0.129 0.000 2.598 14 G HA2 -0.044 3.916 3.960 0.000 0.000 0.269 14 G HA3 -0.044 3.916 3.960 0.000 0.000 0.269 14 G C -2.569 172.253 174.900 -0.131 0.000 1.289 14 G CA -0.233 44.720 45.100 -0.245 0.000 0.926 14 G HN 0.992 nan 8.290 nan 0.000 0.567 15 P HA 0.195 nan 4.420 nan 0.000 0.231 15 P C 0.986 178.289 177.300 0.005 0.000 1.048 15 P CA 2.473 65.560 63.100 -0.021 0.000 0.925 15 P CB -0.626 31.109 31.700 0.059 0.000 0.852 16 G N 3.501 112.298 108.800 -0.006 0.000 2.258 16 G HA2 -0.199 3.761 3.960 0.000 0.000 0.274 16 G HA3 -0.199 3.761 3.960 0.000 0.000 0.274 16 G C 1.035 175.940 174.900 0.007 0.000 1.021 16 G CA 0.567 45.669 45.100 0.003 0.000 0.798 16 G HN 0.974 nan 8.290 nan 0.000 0.507 17 G N -0.685 108.116 108.800 0.001 0.000 2.200 17 G HA2 -0.394 3.566 3.960 0.000 0.000 0.267 17 G HA3 -0.394 3.566 3.960 0.000 0.000 0.267 17 G C 1.128 176.046 174.900 0.029 0.000 0.993 17 G CA 1.420 46.526 45.100 0.010 0.000 0.701 17 G HN 0.884 nan 8.290 nan 0.000 0.524 18 K N 0.471 120.893 120.400 0.038 0.000 2.555 18 K HA 0.147 4.467 4.320 0.000 0.000 0.193 18 K C 1.599 178.244 176.600 0.075 0.000 1.032 18 K CA 0.570 56.887 56.287 0.051 0.000 1.004 18 K CB 0.218 32.748 32.500 0.050 0.000 0.804 18 K HN 0.468 nan 8.250 nan 0.000 0.496 19 G N 0.786 109.637 108.800 0.084 0.000 2.521 19 G HA2 0.540 4.500 3.960 0.000 0.000 0.323 19 G HA3 0.540 4.500 3.960 0.000 0.000 0.323 19 G C -0.905 174.071 174.900 0.128 0.000 1.211 19 G CA -0.498 44.677 45.100 0.124 0.000 0.979 19 G HN 0.000 nan 8.290 nan 0.000 0.490 20 R N -1.873 118.746 120.500 0.198 0.000 2.771 20 R HA 0.485 4.825 4.340 0.000 0.000 0.274 20 R C -1.047 175.423 176.300 0.285 0.000 0.987 20 R CA -0.463 55.758 56.100 0.202 0.000 0.908 20 R CB 1.487 31.918 30.300 0.218 0.000 1.213 20 R HN 0.603 nan 8.270 nan 0.000 0.468 21 c N 2.522 121.208 118.600 0.142 0.000 2.514 21 c HA 0.423 4.993 4.570 0.000 0.000 0.392 21 c C -0.300 173.838 174.090 0.080 0.000 1.294 21 c CA -0.210 56.208 56.329 0.148 0.000 1.957 21 c CB -0.824 41.721 42.510 0.058 0.000 2.541 21 c HN 0.592 nan 8.230 nan 0.000 0.569 22 F N 2.922 122.896 119.950 0.039 0.000 2.471 22 F HA 0.556 5.083 4.527 0.000 0.000 0.318 22 F C 0.919 176.738 175.800 0.032 0.000 1.308 22 F CA 0.573 58.593 58.000 0.034 0.000 1.162 22 F CB 0.200 39.221 39.000 0.036 0.000 1.383 22 F HN 1.018 nan 8.300 nan 0.000 0.552 23 G N 2.145 111.007 108.800 0.104 0.000 2.409 23 G HA2 -0.078 3.882 3.960 0.000 0.000 0.421 23 G HA3 -0.078 3.882 3.960 0.000 0.000 0.421 23 G C -2.601 172.338 174.900 0.066 0.000 1.259 23 G CA -0.459 44.687 45.100 0.077 0.000 1.011 23 G HN 0.078 nan 8.290 nan 0.000 0.497 24 P HA 0.238 nan 4.420 nan 0.000 0.268 24 P C 0.853 178.188 177.300 0.058 0.000 1.248 24 P CA 1.093 64.222 63.100 0.049 0.000 0.851 24 P CB 0.801 32.516 31.700 0.026 0.000 1.238 25 S N -0.431 115.309 115.700 0.067 0.000 2.559 25 S HA 0.317 4.787 4.470 0.000 0.000 0.226 25 S C 0.729 175.385 174.600 0.094 0.000 1.000 25 S CA -0.122 58.119 58.200 0.069 0.000 0.948 25 S CB 0.364 63.598 63.200 0.056 0.000 0.870 25 S HN 0.070 nan 8.310 nan 0.000 0.497 26 I N 1.326 121.967 120.570 0.120 0.000 2.466 26 I HA 0.373 4.543 4.170 0.000 0.000 0.289 26 I C -1.013 175.224 176.117 0.200 0.000 1.026 26 I CA -0.655 60.735 61.300 0.150 0.000 1.078 26 I CB 1.901 39.988 38.000 0.145 0.000 1.249 26 I HN 0.097 nan 8.210 nan 0.000 0.429 27 c N 7.452 126.182 118.600 0.216 0.000 2.356 27 c HA 0.731 5.301 4.570 0.000 0.000 0.324 27 c C -0.078 174.181 174.090 0.282 0.000 1.167 27 c CA -0.310 56.171 56.329 0.253 0.000 1.420 27 c CB -0.881 41.736 42.510 0.178 0.000 2.036 27 c HN 0.918 nan 8.230 nan 0.000 0.435 28 c N 3.482 122.177 118.600 0.159 0.000 2.667 28 c HA 1.035 5.605 4.570 0.000 0.000 0.323 28 c C 0.466 174.590 174.090 0.057 0.000 1.214 28 c CA -0.261 56.060 56.329 -0.013 0.000 1.721 28 c CB 1.283 43.571 42.510 -0.370 0.000 2.275 28 c HN 1.177 nan 8.230 nan 0.000 0.491 29 G N 0.324 109.132 108.800 0.014 0.000 2.766 29 G HA2 0.406 4.366 3.960 0.000 0.000 0.297 29 G HA3 0.406 4.366 3.960 0.000 0.000 0.297 29 G C -0.188 174.710 174.900 -0.003 0.000 1.431 29 G CA -0.263 44.868 45.100 0.051 0.000 1.042 29 G HN 0.733 nan 8.290 nan 0.000 0.542 30 D N 0.978 121.382 120.400 0.005 0.000 2.177 30 D HA -0.167 4.473 4.640 0.000 0.000 0.189 30 D C 1.330 177.619 176.300 -0.020 0.000 1.002 30 D CA 1.597 55.589 54.000 -0.014 0.000 0.845 30 D CB 0.426 41.228 40.800 0.004 0.000 0.960 30 D HN 0.657 nan 8.370 nan 0.000 0.447 31 E N -0.136 120.064 120.200 0.000 0.000 2.437 31 E HA 0.111 4.461 4.350 0.000 0.000 0.189 31 E C 1.719 178.320 176.600 0.003 0.000 1.054 31 E CA -0.183 56.216 56.400 -0.002 0.000 0.874 31 E CB 0.660 30.365 29.700 0.009 0.000 1.011 31 E HN 0.305 nan 8.360 nan 0.000 0.474 32 L N -0.742 120.484 121.223 0.005 0.000 2.526 32 L HA 0.226 4.566 4.340 0.000 0.000 0.210 32 L C 0.997 177.811 176.870 -0.094 0.000 1.048 32 L CA 0.715 55.570 54.840 0.024 0.000 0.852 32 L CB 0.603 42.744 42.059 0.137 0.000 1.128 32 L HN 0.264 nan 8.230 nan 0.000 0.482 33 G N -0.943 107.783 108.800 -0.124 0.000 2.384 33 G HA2 -0.189 3.771 3.960 0.000 0.000 0.204 33 G HA3 -0.189 3.771 3.960 0.000 0.000 0.204 33 G C -1.179 173.565 174.900 -0.259 0.000 1.237 33 G CA -0.341 44.626 45.100 -0.221 0.000 1.060 33 G HN 0.088 nan 8.290 nan 0.000 0.514 34 c N 0.079 118.477 118.600 -0.336 0.000 2.346 34 c HA 0.683 5.253 4.570 0.000 0.000 0.326 34 c C -0.327 173.587 174.090 -0.293 0.000 1.224 34 c CA -0.609 55.570 56.329 -0.250 0.000 1.408 34 c CB -0.327 42.066 42.510 -0.196 0.000 2.089 34 c HN 0.504 nan 8.230 nan 0.000 0.456 35 F N 3.142 123.075 119.950 -0.029 0.000 2.411 35 F HA 0.558 5.085 4.527 -0.000 0.000 0.350 35 F C 0.352 176.153 175.800 0.002 0.000 1.114 35 F CA -0.297 57.699 58.000 -0.007 0.000 1.135 35 F CB 1.119 40.123 39.000 0.006 0.000 1.120 35 F HN 0.171 nan 8.300 nan 0.000 0.495 36 V N 2.928 122.938 119.914 0.160 0.000 2.498 36 V HA 0.507 4.627 4.120 0.000 0.000 0.283 36 V C 0.321 176.468 176.094 0.088 0.000 1.015 36 V CA -0.280 62.082 62.300 0.104 0.000 0.867 36 V CB 0.981 32.836 31.823 0.055 0.000 1.025 36 V HN 1.012 nan 8.190 nan 0.000 0.441 37 G N 3.716 112.568 108.800 0.087 0.000 2.175 37 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 37 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 37 G C 0.420 175.362 174.900 0.069 0.000 0.982 37 G CA 0.433 45.572 45.100 0.065 0.000 0.641 37 G HN 1.098 nan 8.290 nan 0.000 0.527 38 T N -2.042 112.573 114.554 0.102 0.000 2.847 38 T HA 0.726 5.076 4.350 0.000 0.000 0.279 38 T C 1.771 176.499 174.700 0.045 0.000 0.984 38 T CA 0.511 62.671 62.100 0.101 0.000 0.988 38 T CB 1.651 70.641 68.868 0.205 0.000 1.040 38 T HN 1.418 nan 8.240 nan 0.000 0.528 39 A N 0.470 123.300 122.820 0.017 0.000 2.024 39 A HA -0.072 4.248 4.320 0.000 0.000 0.220 39 A C 2.017 179.547 177.584 -0.091 0.000 1.164 39 A CA 1.659 53.681 52.037 -0.025 0.000 0.643 39 A CB -1.079 17.908 19.000 -0.022 0.000 0.806 39 A HN 0.917 nan 8.150 nan 0.000 0.451 40 E N -0.003 120.081 120.200 -0.193 0.000 2.401 40 E HA 0.038 4.388 4.350 0.000 0.000 0.199 40 E C 1.493 177.944 176.600 -0.248 0.000 1.023 40 E CA 0.855 57.015 56.400 -0.399 0.000 0.859 40 E CB -0.352 28.661 29.700 -1.145 0.000 0.780 40 E HN 0.583 nan 8.360 nan 0.000 0.523 41 A N 0.366 123.126 122.820 -0.100 0.000 2.412 41 A HA 0.139 4.459 4.320 0.000 0.000 0.253 41 A C 1.292 178.867 177.584 -0.014 0.000 1.334 41 A CA -0.238 51.787 52.037 -0.019 0.000 0.929 41 A CB -0.512 18.514 19.000 0.042 0.000 0.983 41 A HN 0.257 nan 8.150 nan 0.000 0.508 42 L N -0.873 120.324 121.223 -0.044 0.000 2.711 42 L HA 0.102 4.442 4.340 0.000 0.000 0.242 42 L C 1.408 178.268 176.870 -0.016 0.000 1.153 42 L CA 1.002 55.825 54.840 -0.028 0.000 0.898 42 L CB -0.292 41.740 42.059 -0.045 0.000 1.044 42 L HN 0.452 nan 8.230 nan 0.000 0.437 43 R N -4.072 116.424 120.500 -0.007 0.000 2.504 43 R HA 0.155 4.495 4.340 0.000 0.000 0.341 43 R C 1.415 177.730 176.300 0.025 0.000 0.905 43 R CA 0.201 56.304 56.100 0.004 0.000 1.133 43 R CB -0.503 29.792 30.300 -0.009 0.000 1.704 43 R HN 0.242 nan 8.270 nan 0.000 0.503 44 c N 0.931 119.551 118.600 0.034 0.000 2.512 44 c HA 0.070 4.640 4.570 0.000 0.000 0.276 44 c C 2.157 176.284 174.090 0.063 0.000 1.368 44 c CA 0.155 56.514 56.329 0.050 0.000 1.755 44 c CB 0.052 42.598 42.510 0.061 0.000 2.008 44 c HN 0.418 nan 8.230 nan 0.000 0.511 45 Q N 1.162 121.003 119.800 0.069 0.000 2.376 45 Q HA -0.190 4.150 4.340 0.000 0.000 0.211 45 Q C 1.700 177.796 176.000 0.159 0.000 0.986 45 Q CA 0.995 56.853 55.803 0.091 0.000 0.886 45 Q CB -0.519 28.277 28.738 0.097 0.000 0.927 45 Q HN 0.726 nan 8.270 nan 0.000 0.457 46 E N 0.484 120.778 120.200 0.157 0.000 2.485 46 E HA -0.093 4.257 4.350 0.000 0.000 0.194 46 E C 0.507 177.218 176.600 0.185 0.000 1.098 46 E CA -0.009 56.528 56.400 0.227 0.000 0.878 46 E CB 0.357 30.120 29.700 0.105 0.000 0.939 46 E HN 0.195 nan 8.360 nan 0.000 0.503 47 E N -0.344 119.918 120.200 0.104 0.000 2.472 47 E HA 0.011 4.361 4.350 0.000 0.000 0.196 47 E C 0.917 177.519 176.600 0.003 0.000 1.033 47 E CA 0.081 56.508 56.400 0.047 0.000 0.886 47 E CB 0.131 29.842 29.700 0.019 0.000 0.944 47 E HN 0.408 nan 8.360 nan 0.000 0.492 48 N N -0.116 118.555 118.700 -0.048 0.000 2.171 48 N HA -0.118 4.622 4.740 0.000 0.000 0.184 48 N C 0.521 175.849 175.510 -0.303 0.000 1.021 48 N CA 0.710 53.605 53.050 -0.259 0.000 0.854 48 N CB 0.010 38.194 38.487 -0.505 0.000 0.994 48 N HN 0.137 nan 8.380 nan 0.000 0.426 49 Y N 0.839 121.137 120.300 -0.003 0.000 2.547 49 Y HA 0.378 4.928 4.550 -0.000 0.000 0.325 49 Y C -0.236 175.660 175.900 -0.006 0.000 1.165 49 Y CA 0.095 58.193 58.100 -0.004 0.000 1.300 49 Y CB -0.255 38.203 38.460 -0.003 0.000 1.126 49 Y HN -0.034 nan 8.280 nan 0.000 0.513 50 L N 1.423 122.698 121.223 0.088 0.000 2.393 50 L HA 0.489 4.829 4.340 0.000 0.000 0.260 50 L C -2.355 174.525 176.870 0.015 0.000 1.002 50 L CA -2.470 52.402 54.840 0.053 0.000 0.818 50 L CB 2.685 44.773 42.059 0.050 0.000 1.369 50 L HN -0.124 nan 8.230 nan 0.000 0.412 51 P HA 0.019 nan 4.420 nan 0.000 0.264 51 P C -1.031 176.262 177.300 -0.013 0.000 1.179 51 P CA 0.086 63.184 63.100 -0.003 0.000 0.763 51 P CB 0.760 32.459 31.700 -0.003 0.000 0.806 52 S N 2.193 117.883 115.700 -0.017 0.000 2.541 52 S HA 0.542 5.012 4.470 0.000 0.000 0.280 52 S C -2.134 172.454 174.600 -0.020 0.000 1.112 52 S CA -0.821 57.366 58.200 -0.023 0.000 0.925 52 S CB 1.131 64.316 63.200 -0.025 0.000 1.067 52 S HN 0.517 nan 8.310 nan 0.000 0.479 53 P HA 0.418 nan 4.420 nan 0.000 0.278 53 P C 0.040 177.315 177.300 -0.042 0.000 1.238 53 P CA -0.508 62.572 63.100 -0.034 0.000 0.794 53 P CB 0.167 31.848 31.700 -0.032 0.000 0.955 54 c N 0.736 119.300 118.600 -0.060 0.000 2.633 54 c HA 0.258 4.828 4.570 0.000 0.000 0.345 54 c C 0.647 174.691 174.090 -0.078 0.000 1.384 54 c CA -0.868 55.422 56.329 -0.065 0.000 2.418 54 c CB -0.694 41.769 42.510 -0.078 0.000 2.425 54 c HN 0.595 nan 8.230 nan 0.000 0.705 55 Q N 1.148 120.907 119.800 -0.068 0.000 2.344 55 Q HA 0.225 4.565 4.340 0.000 0.000 0.253 55 Q C 0.787 176.730 176.000 -0.095 0.000 1.050 55 Q CA 0.009 55.773 55.803 -0.064 0.000 0.912 55 Q CB 1.145 29.859 28.738 -0.041 0.000 1.258 55 Q HN 0.922 nan 8.270 nan 0.000 0.443 56 S N 2.034 117.666 115.700 -0.113 0.000 2.479 56 S HA 0.485 4.955 4.470 0.000 0.000 0.157 56 S C 0.742 175.303 174.600 -0.065 0.000 1.101 56 S CA 0.686 58.794 58.200 -0.154 0.000 1.696 56 S CB 0.285 63.367 63.200 -0.196 0.000 0.580 56 S HN 0.888 nan 8.310 nan 0.000 0.407 57 G N 0.827 109.612 108.800 -0.026 0.000 2.507 57 G HA2 0.199 4.159 3.960 0.000 0.000 0.225 57 G HA3 0.199 4.159 3.960 0.000 0.000 0.225 57 G C -0.810 174.113 174.900 0.038 0.000 1.078 57 G CA -0.444 44.660 45.100 0.008 0.000 0.939 57 G HN 0.541 nan 8.290 nan 0.000 0.538 58 Q N -0.097 119.733 119.800 0.051 0.000 2.501 58 Q HA 0.564 4.904 4.340 0.000 0.000 0.288 58 Q C -0.255 175.779 176.000 0.057 0.000 1.051 58 Q CA -0.872 54.972 55.803 0.070 0.000 0.788 58 Q CB 1.457 30.271 28.738 0.126 0.000 1.469 58 Q HN 0.250 nan 8.270 nan 0.000 0.416 59 K N 2.315 122.744 120.400 0.047 0.000 2.489 59 K HA 0.053 4.373 4.320 0.000 0.000 0.278 59 K C -1.948 174.682 176.600 0.049 0.000 1.000 59 K CA -0.840 55.470 56.287 0.038 0.000 1.012 59 K CB 0.074 32.590 32.500 0.027 0.000 0.903 59 K HN 0.340 nan 8.250 nan 0.000 0.485 60 P HA -0.010 nan 4.420 nan 0.000 0.238 60 P C 0.372 177.705 177.300 0.055 0.000 1.714 60 P CA -0.314 62.817 63.100 0.051 0.000 0.908 60 P CB -0.899 30.824 31.700 0.039 0.000 1.893 61 c N -0.998 117.634 118.600 0.053 0.000 2.924 61 c HA 0.437 5.007 4.570 0.000 0.000 0.355 61 c C 1.676 175.821 174.090 0.092 0.000 1.330 61 c CA 0.442 56.801 56.329 0.050 0.000 2.007 61 c CB -1.519 40.996 42.510 0.009 0.000 2.504 61 c HN 0.669 nan 8.230 nan 0.000 0.751 62 G N 0.806 109.688 108.800 0.137 0.000 2.531 62 G HA2 -0.084 3.876 3.960 0.000 0.000 0.477 62 G HA3 -0.084 3.876 3.960 0.000 0.000 0.477 62 G C 0.050 175.022 174.900 0.120 0.000 1.342 62 G CA 0.505 45.742 45.100 0.229 0.000 0.911 62 G HN 2.427 nan 8.290 nan 0.000 0.532 63 S N -0.228 115.520 115.700 0.080 0.000 2.423 63 S HA 0.481 4.951 4.470 0.000 0.000 0.302 63 S C 1.514 176.146 174.600 0.053 0.000 1.143 63 S CA 0.579 58.803 58.200 0.038 0.000 1.080 63 S CB 0.651 63.849 63.200 -0.004 0.000 1.081 63 S HN 2.644 nan 8.310 nan 0.000 0.522 64 G N 2.784 111.615 108.800 0.051 0.000 2.269 64 G HA2 -0.199 3.761 3.960 0.000 0.000 0.277 64 G HA3 -0.199 3.761 3.960 0.000 0.000 0.277 64 G C 0.585 175.530 174.900 0.074 0.000 1.008 64 G CA 0.227 45.357 45.100 0.050 0.000 0.774 64 G HN 1.210 nan 8.290 nan 0.000 0.511 65 G N -1.185 107.677 108.800 0.104 0.000 2.509 65 G HA2 0.693 4.653 3.960 0.000 0.000 0.269 65 G HA3 0.693 4.653 3.960 0.000 0.000 0.269 65 G C -0.085 174.899 174.900 0.141 0.000 1.416 65 G CA -0.448 44.737 45.100 0.142 0.000 1.052 65 G HN 0.560 nan 8.290 nan 0.000 0.542 66 R N -2.510 118.095 120.500 0.177 0.000 2.566 66 R HA 0.359 4.699 4.340 0.000 0.000 0.271 66 R C -1.285 175.113 176.300 0.163 0.000 1.071 66 R CA -0.487 55.747 56.100 0.225 0.000 0.915 66 R CB 1.265 31.804 30.300 0.397 0.000 1.228 66 R HN 0.573 nan 8.270 nan 0.000 0.449 67 c N 3.120 121.790 118.600 0.115 0.000 2.624 67 c HA 0.475 5.045 4.570 0.000 0.000 0.397 67 c C 1.392 175.489 174.090 0.011 0.000 1.331 67 c CA 0.474 56.812 56.329 0.015 0.000 1.716 67 c CB -0.457 42.065 42.510 0.020 0.000 2.452 67 c HN 0.848 nan 8.230 nan 0.000 0.586 68 A N 2.966 125.637 122.820 -0.248 0.000 2.026 68 A HA 0.664 4.984 4.320 0.000 0.000 0.198 68 A C 1.116 178.541 177.584 -0.265 0.000 1.390 68 A CA 0.938 52.674 52.037 -0.502 0.000 0.915 68 A CB -0.127 17.991 19.000 -1.470 0.000 0.974 68 A HN 0.853 nan 8.150 nan 0.000 0.477 69 A N -0.415 122.271 122.820 -0.224 0.000 3.907 69 A HA 0.780 5.100 4.320 0.000 0.000 0.166 69 A C 0.282 177.804 177.584 -0.103 0.000 0.948 69 A CA 0.208 52.157 52.037 -0.147 0.000 1.077 69 A CB -0.442 18.457 19.000 -0.169 0.000 1.553 69 A HN 1.235 nan 8.150 nan 0.000 0.740 70 A N -0.716 122.046 122.820 -0.097 0.000 2.478 70 A HA 0.516 4.836 4.320 0.000 0.000 0.327 70 A C 1.047 178.581 177.584 -0.082 0.000 1.431 70 A CA 0.403 52.395 52.037 -0.074 0.000 1.014 70 A CB -1.305 17.657 19.000 -0.063 0.000 1.143 70 A HN 2.612 nan 8.150 nan 0.000 0.532 71 G N 1.741 110.493 108.800 -0.080 0.000 2.179 71 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 71 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 71 G C -0.007 174.820 174.900 -0.122 0.000 1.010 71 G CA 0.627 45.676 45.100 -0.084 0.000 0.736 71 G HN 0.731 nan 8.290 nan 0.000 0.513 72 I N -0.247 120.232 120.570 -0.151 0.000 2.433 72 I HA 0.364 4.534 4.170 0.000 0.000 0.292 72 I C 0.326 176.291 176.117 -0.254 0.000 1.001 72 I CA -0.849 60.328 61.300 -0.206 0.000 1.119 72 I CB 2.015 39.898 38.000 -0.195 0.000 1.289 72 I HN 0.142 nan 8.210 nan 0.000 0.438 73 c N 7.290 125.664 118.600 -0.377 0.000 2.136 73 c HA 0.381 4.951 4.570 0.000 0.000 0.381 73 c C 0.520 174.468 174.090 -0.237 0.000 1.039 73 c CA -0.577 55.540 56.329 -0.354 0.000 1.491 73 c CB -1.245 40.915 42.510 -0.583 0.000 1.663 73 c HN 0.822 nan 8.230 nan 0.000 0.470 74 c N 4.077 122.540 118.600 -0.228 0.000 2.555 74 c HA 0.511 5.081 4.570 0.000 0.000 0.385 74 c C 0.814 174.924 174.090 0.034 0.000 1.296 74 c CA 0.598 56.805 56.329 -0.203 0.000 1.757 74 c CB -1.059 41.117 42.510 -0.556 0.000 2.445 74 c HN 0.921 nan 8.230 nan 0.000 0.571 75 S N 5.581 121.355 115.700 0.123 0.000 2.566 75 S HA 0.559 5.029 4.470 0.000 0.000 0.298 75 S C -1.442 173.257 174.600 0.166 0.000 1.083 75 S CA -1.288 57.027 58.200 0.191 0.000 0.978 75 S CB 1.790 65.086 63.200 0.160 0.000 1.073 75 S HN 0.579 nan 8.310 nan 0.000 0.491 76 P HA -0.147 nan 4.420 nan 0.000 0.219 76 P C 0.143 177.492 177.300 0.081 0.000 1.145 76 P CA 1.508 64.675 63.100 0.112 0.000 0.813 76 P CB 0.062 31.806 31.700 0.074 0.000 0.771 77 D N -1.343 119.101 120.400 0.072 0.000 2.422 77 D HA 0.226 4.866 4.640 0.000 0.000 0.218 77 D C 1.370 177.703 176.300 0.054 0.000 1.047 77 D CA 0.715 54.746 54.000 0.051 0.000 0.885 77 D CB 0.964 41.785 40.800 0.035 0.000 1.035 77 D HN 0.213 nan 8.370 nan 0.000 0.502 78 G N -0.386 108.457 108.800 0.073 0.000 2.489 78 G HA2 0.396 4.356 3.960 0.000 0.000 0.291 78 G HA3 0.396 4.356 3.960 0.000 0.000 0.291 78 G C -1.571 173.394 174.900 0.108 0.000 1.487 78 G CA -0.577 44.567 45.100 0.074 0.000 0.795 78 G HN 0.118 nan 8.290 nan 0.000 0.513 79 c N 1.946 120.595 118.600 0.082 0.000 2.379 79 c HA 0.902 5.472 4.570 0.000 0.000 0.323 79 c C -0.324 173.827 174.090 0.102 0.000 1.262 79 c CA -0.890 55.471 56.329 0.053 0.000 1.581 79 c CB 0.469 42.945 42.510 -0.058 0.000 2.221 79 c HN 0.928 nan 8.230 nan 0.000 0.497 80 H N -0.274 118.774 119.070 -0.037 0.000 2.747 80 H HA 0.560 5.116 4.556 -0.000 0.000 0.371 80 H C -0.952 174.354 175.328 -0.038 0.000 1.161 80 H CA -0.771 55.258 56.048 -0.032 0.000 1.167 80 H CB 0.980 30.731 29.762 -0.019 0.000 1.732 80 H HN 0.521 nan 8.280 nan 0.000 0.544 81 E N 1.097 121.273 120.200 -0.041 0.000 2.351 81 E HA 0.092 4.442 4.350 0.000 0.000 0.266 81 E C -0.931 175.604 176.600 -0.107 0.000 1.031 81 E CA 0.391 56.735 56.400 -0.093 0.000 0.911 81 E CB 0.220 29.898 29.700 -0.036 0.000 0.986 81 E HN 0.552 nan 8.360 nan 0.000 0.446 82 D N 6.169 126.466 120.400 -0.172 0.000 2.330 82 D HA 0.182 4.822 4.640 0.000 0.000 0.249 82 D C -2.089 174.161 176.300 -0.083 0.000 1.306 82 D CA -2.031 51.893 54.000 -0.127 0.000 0.956 82 D CB 1.270 41.928 40.800 -0.236 0.000 1.261 82 D HN 0.210 nan 8.370 nan 0.000 0.544 83 P HA -0.191 nan 4.420 nan 0.000 0.221 83 P C 1.108 178.390 177.300 -0.029 0.000 1.141 83 P CA 0.695 63.774 63.100 -0.035 0.000 0.794 83 P CB 0.219 31.907 31.700 -0.020 0.000 0.764 84 A N -0.867 121.937 122.820 -0.026 0.000 2.125 84 A HA -0.116 4.204 4.320 0.000 0.000 0.219 84 A C 1.634 179.205 177.584 -0.022 0.000 1.156 84 A CA 0.934 52.962 52.037 -0.016 0.000 0.671 84 A CB -1.231 17.766 19.000 -0.005 0.000 0.794 84 A HN 0.301 nan 8.150 nan 0.000 0.459 85 c N 1.652 120.227 118.600 -0.042 0.000 2.565 85 c HA 0.386 4.956 4.570 0.000 0.000 0.451 85 c C -0.323 173.742 174.090 -0.041 0.000 1.301 85 c CA -1.211 55.091 56.329 -0.045 0.000 1.638 85 c CB -2.030 40.434 42.510 -0.077 0.000 2.236 85 c HN 0.409 nan 8.230 nan 0.000 0.603 86 D N 0.000 120.384 120.400 -0.027 0.000 6.856 86 D HA 0.000 4.640 4.640 0.000 0.000 0.175 86 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 86 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 86 D HN 0.000 nan 8.370 nan 0.000 0.683