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 3dsg_1_A DATA FIRST_RESID 8 DATA SEQUENCE QGILSLALKD KAALYSAYXP FVKSGGIFVP TPKRYXLGDE VFLLLTLPDS DATA SEQUENCE SERLPVAGKV VWTTPXXXXX NRAAGIGVQF PDGPEGEAVR NKIETLLAG 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.021 176.000 0.035 0.000 1.003 8 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 8 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 9 G N 0.813 109.625 108.800 0.021 0.000 2.758 9 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 9 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 9 G C -0.976 173.980 174.900 0.093 0.000 1.389 9 G CA -0.379 44.743 45.100 0.037 0.000 0.845 9 G HN 0.620 nan 8.290 nan 0.000 0.572 10 I N 0.073 120.705 120.570 0.104 0.000 2.428 10 I HA 0.483 4.653 4.170 0.000 0.000 0.296 10 I C 0.181 176.401 176.117 0.171 0.000 0.985 10 I CA -0.864 60.567 61.300 0.218 0.000 1.260 10 I CB 1.599 39.737 38.000 0.230 0.000 1.389 10 I HN 0.488 nan 8.210 nan 0.000 0.484 11 L N 5.542 126.871 121.223 0.176 0.000 2.276 11 L HA 0.387 4.727 4.340 0.000 0.000 0.286 11 L C -0.119 176.782 176.870 0.052 0.000 1.024 11 L CA 0.340 55.240 54.840 0.100 0.000 0.826 11 L CB 1.258 43.360 42.059 0.073 0.000 1.211 11 L HN 0.471 nan 8.230 nan 0.000 0.422 12 S N 4.373 120.099 115.700 0.044 0.000 2.537 12 S HA 0.672 5.142 4.470 0.000 0.000 0.275 12 S C -0.810 173.793 174.600 0.005 0.000 1.272 12 S CA -0.369 57.845 58.200 0.024 0.000 1.050 12 S CB 0.676 63.897 63.200 0.035 0.000 0.961 12 S HN 0.526 nan 8.310 nan 0.000 0.496 13 L N 4.444 125.665 121.223 -0.003 0.000 2.457 13 L HA 0.707 5.047 4.340 0.000 0.000 0.266 13 L C -0.661 176.214 176.870 0.007 0.000 0.979 13 L CA -0.145 54.695 54.840 0.001 0.000 0.857 13 L CB 1.016 43.072 42.059 -0.005 0.000 1.213 13 L HN 0.649 nan 8.230 nan 0.000 0.418 14 A N 6.029 128.859 122.820 0.016 0.000 2.287 14 A HA 0.776 5.097 4.320 0.000 0.000 0.317 14 A C -1.099 176.500 177.584 0.026 0.000 1.220 14 A CA -0.453 51.594 52.037 0.017 0.000 0.835 14 A CB 0.558 19.568 19.000 0.016 0.000 1.180 14 A HN 0.646 nan 8.150 nan 0.000 0.500 15 L N 3.153 124.392 121.223 0.026 0.000 2.264 15 L HA 0.332 4.672 4.340 0.000 0.000 0.287 15 L C 1.400 178.288 176.870 0.029 0.000 1.039 15 L CA -0.721 54.140 54.840 0.036 0.000 0.829 15 L CB 1.143 43.230 42.059 0.046 0.000 1.211 15 L HN 0.922 nan 8.230 nan 0.000 0.427 16 K N 2.656 123.075 120.400 0.032 0.000 2.063 16 K HA -0.153 4.167 4.320 0.000 0.000 0.208 16 K C 0.079 176.694 176.600 0.025 0.000 1.048 16 K CA 2.053 58.355 56.287 0.027 0.000 0.928 16 K CB 0.084 32.600 32.500 0.027 0.000 0.713 16 K HN 0.876 nan 8.250 nan 0.000 0.442 17 D N -3.395 117.024 120.400 0.033 0.000 2.759 17 D HA 0.229 4.869 4.640 0.000 0.000 0.321 17 D C -0.082 176.242 176.300 0.041 0.000 1.267 17 D CA -0.916 53.102 54.000 0.029 0.000 0.933 17 D CB 0.653 41.468 40.800 0.025 0.000 1.431 17 D HN -0.148 nan 8.370 nan 0.000 0.504 18 K N -0.531 119.892 120.400 0.038 0.000 2.283 18 K HA -0.013 4.307 4.320 0.000 0.000 0.202 18 K C 1.762 178.415 176.600 0.088 0.000 1.048 18 K CA 1.199 57.519 56.287 0.054 0.000 0.948 18 K CB -0.229 32.291 32.500 0.033 0.000 0.742 18 K HN 0.451 nan 8.250 nan 0.000 0.458 19 A N 1.414 124.273 122.820 0.066 0.000 1.898 19 A HA 0.019 4.339 4.320 0.000 0.000 0.214 19 A C 2.360 180.027 177.584 0.137 0.000 1.183 19 A CA 1.376 53.464 52.037 0.084 0.000 0.622 19 A CB -0.458 18.566 19.000 0.040 0.000 0.824 19 A HN 0.276 nan 8.150 nan 0.000 0.444 20 A N -0.284 122.599 122.820 0.105 0.000 1.902 20 A HA -0.035 4.285 4.320 0.000 0.000 0.217 20 A C 2.101 179.762 177.584 0.129 0.000 1.181 20 A CA 1.715 53.818 52.037 0.110 0.000 0.623 20 A CB -0.662 18.389 19.000 0.084 0.000 0.818 20 A HN 0.591 nan 8.150 nan 0.000 0.443 21 L N -1.330 119.965 121.223 0.121 0.000 1.971 21 L HA -0.218 4.122 4.340 0.000 0.000 0.215 21 L C 2.343 179.320 176.870 0.178 0.000 1.072 21 L CA 2.698 57.613 54.840 0.124 0.000 0.758 21 L CB -1.139 40.969 42.059 0.083 0.000 0.889 21 L HN 0.548 nan 8.230 nan 0.000 0.433 22 Y N -0.140 120.211 120.300 0.085 0.000 2.151 22 Y HA -0.332 4.218 4.550 0.000 0.000 0.284 22 Y C 2.873 178.836 175.900 0.105 0.000 1.166 22 Y CA 2.479 60.638 58.100 0.098 0.000 1.163 22 Y CB -0.435 38.065 38.460 0.067 0.000 0.974 22 Y HN 0.494 nan 8.280 nan 0.000 0.511 23 S N -0.008 115.827 115.700 0.225 0.000 2.406 23 S HA -0.100 4.370 4.470 0.000 0.000 0.228 23 S C 2.143 176.791 174.600 0.081 0.000 1.020 23 S CA 0.762 59.034 58.200 0.121 0.000 0.965 23 S CB -0.800 62.500 63.200 0.166 0.000 0.798 23 S HN 0.528 nan 8.310 nan 0.000 0.488 24 A N 0.584 123.482 122.820 0.131 0.000 1.898 24 A HA 0.134 4.454 4.320 0.000 0.000 0.216 24 A C 1.210 178.874 177.584 0.134 0.000 1.181 24 A CA 0.596 52.733 52.037 0.166 0.000 0.620 24 A CB -1.115 17.992 19.000 0.177 0.000 0.819 24 A HN 0.710 nan 8.150 nan 0.000 0.442 28 F N 1.280 121.035 119.950 -0.326 0.000 2.699 28 F HA 0.314 4.841 4.527 0.000 0.000 0.298 28 F C 0.416 176.080 175.800 -0.226 0.000 1.154 28 F CA -0.519 57.339 58.000 -0.237 0.000 1.457 28 F CB -0.995 37.872 39.000 -0.222 0.000 1.106 28 F HN -0.324 nan 8.300 nan 0.000 0.585 29 V N 2.793 122.284 119.914 -0.705 0.000 2.470 29 V HA 0.034 4.154 4.120 0.000 0.000 0.276 29 V C 0.547 176.476 176.094 -0.275 0.000 1.040 29 V CA -1.006 61.011 62.300 -0.473 0.000 1.008 29 V CB 0.316 31.765 31.823 -0.624 0.000 0.990 29 V HN 0.182 nan 8.190 nan 0.000 0.477 30 K N 3.404 123.717 120.400 -0.146 0.000 2.489 30 K HA 0.137 4.457 4.320 0.000 0.000 0.278 30 K C 1.042 177.585 176.600 -0.095 0.000 1.000 30 K CA 0.782 57.017 56.287 -0.088 0.000 1.012 30 K CB 0.174 32.646 32.500 -0.046 0.000 0.903 30 K HN 0.894 nan 8.250 nan 0.000 0.485 31 S N 0.284 115.954 115.700 -0.049 0.000 2.857 31 S HA -0.158 4.313 4.470 0.000 0.000 0.268 31 S C 0.366 174.977 174.600 0.020 0.000 1.297 31 S CA 0.660 58.867 58.200 0.013 0.000 1.280 31 S CB -1.838 61.390 63.200 0.047 0.000 1.562 31 S HN 1.338 nan 8.310 nan 0.000 0.661 32 G N -0.495 108.213 108.800 -0.152 0.000 2.705 32 G HA2 0.465 4.425 3.960 0.000 0.000 0.686 32 G HA3 0.465 4.425 3.960 0.000 0.000 0.686 32 G C -0.186 174.121 174.900 -0.989 0.000 1.285 32 G CA -0.129 44.755 45.100 -0.359 0.000 0.800 32 G HN 1.639 nan 8.290 nan 0.000 0.611 33 G N -0.827 107.273 108.800 -1.167 0.000 2.649 33 G HA2 0.871 4.831 3.960 0.000 0.000 0.290 33 G HA3 0.871 4.831 3.960 0.000 0.000 0.290 33 G C -1.323 173.136 174.900 -0.735 0.000 1.426 33 G CA -0.057 44.398 45.100 -1.077 0.000 0.794 33 G HN 1.659 nan 8.290 nan 0.000 0.483 34 I N -0.506 119.842 120.570 -0.369 0.000 2.775 34 I HA 0.557 4.727 4.170 0.000 0.000 0.295 34 I C -1.660 174.452 176.117 -0.008 0.000 1.287 34 I CA -1.055 60.199 61.300 -0.077 0.000 1.029 34 I CB 2.295 40.379 38.000 0.139 0.000 1.282 34 I HN 0.521 nan 8.210 nan 0.000 0.426 35 F N 7.609 127.540 119.950 -0.033 0.000 2.410 35 F HA 0.608 5.135 4.527 0.000 0.000 0.348 35 F C -0.908 174.913 175.800 0.035 0.000 1.106 35 F CA -0.180 57.832 58.000 0.020 0.000 1.163 35 F CB 1.146 40.175 39.000 0.048 0.000 1.129 35 F HN 0.059 nan 8.300 nan 0.000 0.516 36 V N 7.491 126.841 119.914 -0.939 0.000 2.409 36 V HA 0.323 4.443 4.120 0.000 0.000 0.290 36 V C -2.296 173.417 176.094 -0.635 0.000 1.017 36 V CA -2.003 59.973 62.300 -0.541 0.000 0.841 36 V CB 1.297 32.932 31.823 -0.314 0.000 1.003 36 V HN 0.627 nan 8.190 nan 0.000 0.426 37 P HA 0.349 nan 4.420 nan 0.000 0.268 37 P C -0.199 177.066 177.300 -0.057 0.000 1.204 37 P CA 0.410 63.465 63.100 -0.075 0.000 0.768 37 P CB 0.683 32.423 31.700 0.067 0.000 0.842 38 T N 2.652 117.203 114.554 -0.006 0.000 3.343 38 T HA 0.318 4.668 4.350 0.000 0.000 0.383 38 T C -2.625 172.119 174.700 0.075 0.000 1.615 38 T CA -0.819 61.307 62.100 0.044 0.000 1.153 38 T CB 1.024 69.941 68.868 0.080 0.000 1.434 38 T HN 0.148 nan 8.240 nan 0.000 0.476 39 P HA 0.245 nan 4.420 nan 0.000 0.257 39 P C 0.020 177.357 177.300 0.062 0.000 1.241 39 P CA -0.104 63.034 63.100 0.063 0.000 0.816 39 P CB 0.145 31.872 31.700 0.045 0.000 1.150 40 K N 0.999 121.449 120.400 0.083 0.000 2.344 40 K HA 0.130 4.450 4.320 0.000 0.000 0.260 40 K C 0.410 177.040 176.600 0.050 0.000 0.988 40 K CA 0.131 56.436 56.287 0.030 0.000 0.909 40 K CB 0.429 32.922 32.500 -0.013 0.000 0.968 40 K HN 0.024 nan 8.250 nan 0.000 0.505 41 R N 1.768 122.216 120.500 -0.086 0.000 2.310 41 R HA 0.289 4.629 4.340 0.000 0.000 0.324 41 R C -0.919 175.265 176.300 -0.193 0.000 0.955 41 R CA -0.427 55.637 56.100 -0.059 0.000 0.830 41 R CB 0.630 30.895 30.300 -0.058 0.000 1.154 41 R HN 0.499 nan 8.270 nan 0.000 0.458 45 G N 0.649 109.487 108.800 0.063 0.000 2.189 45 G HA2 -0.235 3.725 3.960 0.000 0.000 0.267 45 G HA3 -0.235 3.725 3.960 0.000 0.000 0.267 45 G C 0.224 175.163 174.900 0.065 0.000 0.975 45 G CA 0.457 45.592 45.100 0.057 0.000 0.644 45 G HN 0.602 nan 8.290 nan 0.000 0.537 46 D N 0.739 121.190 120.400 0.085 0.000 2.390 46 D HA 0.298 4.938 4.640 0.000 0.000 0.236 46 D C 0.751 177.107 176.300 0.093 0.000 1.189 46 D CA 0.353 54.417 54.000 0.106 0.000 0.887 46 D CB 0.493 41.398 40.800 0.174 0.000 1.198 46 D HN 0.490 nan 8.370 nan 0.000 0.444 47 E N 0.114 120.373 120.200 0.100 0.000 2.229 47 E HA 0.354 4.704 4.350 0.000 0.000 0.283 47 E C -0.916 175.765 176.600 0.135 0.000 1.030 47 E CA -0.445 56.013 56.400 0.097 0.000 0.836 47 E CB 1.657 31.412 29.700 0.091 0.000 1.068 47 E HN 0.035 nan 8.360 nan 0.000 0.401 48 V N 5.595 125.571 119.914 0.103 0.000 2.656 48 V HA 0.400 4.520 4.120 0.000 0.000 0.307 48 V C -1.396 174.775 176.094 0.128 0.000 1.051 48 V CA -0.733 61.633 62.300 0.109 0.000 0.893 48 V CB 1.350 33.135 31.823 -0.063 0.000 0.999 48 V HN 0.618 nan 8.190 nan 0.000 0.426 49 F N 7.179 127.151 119.950 0.037 0.000 2.391 49 F HA 0.558 5.085 4.527 0.000 0.000 0.359 49 F C -0.514 175.289 175.800 0.005 0.000 1.122 49 F CA -0.358 57.653 58.000 0.019 0.000 1.120 49 F CB 0.906 39.919 39.000 0.022 0.000 1.142 49 F HN 0.445 nan 8.300 nan 0.000 0.483 50 L N 7.723 128.706 121.223 -0.400 0.000 2.296 50 L HA 0.452 4.792 4.340 0.000 0.000 0.286 50 L C -1.494 175.131 176.870 -0.408 0.000 1.023 50 L CA -1.175 53.502 54.840 -0.271 0.000 0.812 50 L CB 1.551 43.501 42.059 -0.182 0.000 1.223 50 L HN 0.586 nan 8.230 nan 0.000 0.421 51 L N 6.005 127.113 121.223 -0.192 0.000 2.262 51 L HA 0.406 4.746 4.340 0.000 0.000 0.288 51 L C -0.682 176.139 176.870 -0.081 0.000 1.035 51 L CA 0.127 54.889 54.840 -0.130 0.000 0.820 51 L CB 1.268 43.329 42.059 0.003 0.000 1.204 51 L HN 0.487 nan 8.230 nan 0.000 0.424 52 L N 4.756 125.921 121.223 -0.096 0.000 2.280 52 L HA 0.511 4.851 4.340 0.000 0.000 0.287 52 L C -0.677 176.163 176.870 -0.050 0.000 1.023 52 L CA -0.227 54.571 54.840 -0.069 0.000 0.819 52 L CB 1.403 43.406 42.059 -0.092 0.000 1.212 52 L HN 0.600 nan 8.230 nan 0.000 0.420 53 T N 4.924 119.463 114.554 -0.025 0.000 2.756 53 T HA 0.388 4.738 4.350 0.000 0.000 0.290 53 T C -0.148 174.546 174.700 -0.011 0.000 0.985 53 T CA -0.657 61.433 62.100 -0.018 0.000 0.955 53 T CB 1.361 70.224 68.868 -0.008 0.000 0.930 53 T HN 0.177 nan 8.240 nan 0.000 0.451 54 L N 5.435 126.647 121.223 -0.018 0.000 2.349 54 L HA 0.367 4.707 4.340 0.000 0.000 0.275 54 L C -2.000 174.866 176.870 -0.007 0.000 1.115 54 L CA -2.684 52.146 54.840 -0.016 0.000 0.820 54 L CB -0.274 41.764 42.059 -0.034 0.000 1.135 54 L HN 0.376 nan 8.230 nan 0.000 0.445 55 P HA -0.061 nan 4.420 nan 0.000 0.261 55 P C 0.215 177.514 177.300 -0.001 0.000 1.165 55 P CA 0.460 63.564 63.100 0.006 0.000 0.759 55 P CB 0.227 31.934 31.700 0.013 0.000 0.772 56 D N -0.078 120.323 120.400 0.000 0.000 3.076 56 D HA -0.162 4.478 4.640 0.000 0.000 0.218 56 D C -0.212 176.084 176.300 -0.006 0.000 1.156 56 D CA 1.614 55.613 54.000 -0.002 0.000 0.921 56 D CB -1.164 39.636 40.800 -0.001 0.000 1.113 56 D HN 0.479 nan 8.370 nan 0.000 0.418 57 S N -1.829 113.866 115.700 -0.009 0.000 2.722 57 S HA 0.673 5.143 4.470 0.000 0.000 0.292 57 S C 0.945 175.539 174.600 -0.010 0.000 1.135 57 S CA 0.135 58.327 58.200 -0.013 0.000 1.003 57 S CB 2.031 65.219 63.200 -0.021 0.000 1.067 57 S HN 0.408 nan 8.310 nan 0.000 0.546 58 S N -1.099 114.594 115.700 -0.011 0.000 2.602 58 S HA 0.296 4.767 4.470 0.000 0.000 0.240 58 S C -0.079 174.515 174.600 -0.009 0.000 0.992 58 S CA -0.485 57.711 58.200 -0.007 0.000 0.971 58 S CB -0.635 62.561 63.200 -0.006 0.000 0.855 58 S HN 0.905 nan 8.310 nan 0.000 0.481 59 E N 1.325 121.517 120.200 -0.014 0.000 2.288 59 E HA 0.514 4.864 4.350 0.000 0.000 0.268 59 E C -1.120 175.468 176.600 -0.021 0.000 0.885 59 E CA -0.998 55.392 56.400 -0.017 0.000 0.767 59 E CB 1.381 31.068 29.700 -0.022 0.000 1.220 59 E HN 0.189 nan 8.360 nan 0.000 0.427 60 R N 3.540 124.028 120.500 -0.020 0.000 2.310 60 R HA 0.374 4.714 4.340 0.000 0.000 0.324 60 R C -0.682 175.593 176.300 -0.042 0.000 0.955 60 R CA -0.687 55.398 56.100 -0.025 0.000 0.830 60 R CB 0.989 31.285 30.300 -0.008 0.000 1.154 60 R HN 0.477 nan 8.270 nan 0.000 0.458 61 L N 4.960 126.138 121.223 -0.074 0.000 2.268 61 L HA 0.375 4.715 4.340 0.000 0.000 0.289 61 L C -2.224 174.544 176.870 -0.170 0.000 1.064 61 L CA -2.181 52.589 54.840 -0.116 0.000 0.824 61 L CB 0.547 42.521 42.059 -0.142 0.000 1.202 61 L HN 0.234 nan 8.230 nan 0.000 0.433 62 P HA 0.268 nan 4.420 nan 0.000 0.285 62 P C -0.876 176.213 177.300 -0.351 0.000 1.259 62 P CA -0.337 62.581 63.100 -0.302 0.000 0.794 62 P CB 1.575 33.192 31.700 -0.139 0.000 0.940 63 V N 1.921 121.551 119.914 -0.473 0.000 2.588 63 V HA 0.664 4.784 4.120 0.000 0.000 0.304 63 V C 0.124 176.003 176.094 -0.359 0.000 1.042 63 V CA -1.027 61.059 62.300 -0.356 0.000 0.877 63 V CB 1.818 33.456 31.823 -0.309 0.000 0.996 63 V HN 0.576 nan 8.190 nan 0.000 0.425 64 A N 3.330 126.040 122.820 -0.184 0.000 2.880 64 A HA 0.776 5.096 4.320 0.000 0.000 0.328 64 A C 0.555 178.136 177.584 -0.005 0.000 1.440 64 A CA 0.159 52.162 52.037 -0.055 0.000 1.068 64 A CB -0.236 18.775 19.000 0.018 0.000 1.163 64 A HN 1.102 nan 8.150 nan 0.000 0.510 65 G N 0.486 109.283 108.800 -0.004 0.000 2.521 65 G HA2 0.566 4.526 3.960 0.000 0.000 0.323 65 G HA3 0.566 4.526 3.960 0.000 0.000 0.323 65 G C -0.516 174.402 174.900 0.031 0.000 1.211 65 G CA -0.652 44.467 45.100 0.033 0.000 0.979 65 G HN 0.583 nan 8.290 nan 0.000 0.490 66 K N -0.111 120.307 120.400 0.030 0.000 2.378 66 K HA 0.480 4.800 4.320 0.000 0.000 0.252 66 K C -0.772 175.833 176.600 0.009 0.000 0.931 66 K CA -0.613 55.690 56.287 0.026 0.000 0.794 66 K CB 2.246 34.766 32.500 0.033 0.000 1.181 66 K HN 0.235 nan 8.250 nan 0.000 0.425 67 V N 4.863 124.784 119.914 0.012 0.000 2.485 67 V HA -0.001 4.119 4.120 0.000 0.000 0.287 67 V C 1.101 177.231 176.094 0.060 0.000 1.022 67 V CA 0.022 62.331 62.300 0.014 0.000 1.067 67 V CB 0.786 32.617 31.823 0.014 0.000 0.967 67 V HN 0.724 nan 8.190 nan 0.000 0.479 68 V N 2.558 122.530 119.914 0.096 0.000 3.502 68 V HA 0.474 4.594 4.120 0.000 0.000 0.288 68 V C -0.095 176.174 176.094 0.291 0.000 1.461 68 V CA -0.047 62.339 62.300 0.143 0.000 1.029 68 V CB 0.610 32.480 31.823 0.079 0.000 0.843 68 V HN 0.878 nan 8.190 nan 0.000 0.438 69 W N 1.536 122.853 121.300 0.027 0.000 3.901 69 W HA 0.522 5.182 4.660 0.000 0.000 0.274 69 W C -2.037 174.532 176.519 0.082 0.000 1.278 69 W CA 0.281 57.663 57.345 0.061 0.000 1.235 69 W CB 1.071 30.580 29.460 0.082 0.000 1.261 69 W HN 0.151 nan 8.180 nan 0.000 0.546 70 T N 1.730 116.007 114.554 -0.463 0.000 2.863 70 T HA 0.595 4.945 4.350 0.000 0.000 0.285 70 T C -0.828 173.552 174.700 -0.532 0.000 1.009 70 T CA -0.532 61.371 62.100 -0.328 0.000 0.989 70 T CB 2.181 70.954 68.868 -0.157 0.000 1.004 70 T HN 0.273 nan 8.240 nan 0.000 0.455 71 T N 5.078 119.504 114.554 -0.214 0.000 2.963 71 T HA 0.448 4.799 4.350 0.000 0.000 0.343 71 T C -2.077 172.590 174.700 -0.055 0.000 1.146 71 T CA -0.915 61.097 62.100 -0.147 0.000 1.016 71 T CB 0.635 69.564 68.868 0.102 0.000 1.046 71 T HN 0.583 nan 8.240 nan 0.000 0.496 79 R N 0.354 120.864 120.500 0.016 0.000 1.602 79 R HA -0.141 4.199 4.340 0.000 0.000 0.389 79 R C -1.033 175.286 176.300 0.032 0.000 1.286 79 R CA 0.577 56.677 56.100 0.001 0.000 1.170 79 R CB -1.211 29.057 30.300 -0.053 0.000 3.387 79 R HN 0.649 nan 8.270 nan 0.000 0.484 80 A N 3.119 125.989 122.820 0.084 0.000 2.286 80 A HA 0.742 5.062 4.320 0.000 0.000 0.286 80 A C 0.376 178.089 177.584 0.215 0.000 1.097 80 A CA 0.162 52.285 52.037 0.143 0.000 0.821 80 A CB 1.031 20.128 19.000 0.162 0.000 1.076 80 A HN 0.905 nan 8.150 nan 0.000 0.490 81 A N 0.229 123.151 122.820 0.170 0.000 2.425 81 A HA 0.636 4.956 4.320 0.000 0.000 0.249 81 A C 0.837 178.557 177.584 0.227 0.000 1.084 81 A CA 0.726 52.866 52.037 0.173 0.000 0.781 81 A CB -0.244 18.816 19.000 0.099 0.000 1.019 81 A HN 2.543 nan 8.150 nan 0.000 0.490 82 G N 0.130 109.077 108.800 0.244 0.000 2.367 82 G HA2 0.471 4.431 3.960 0.000 0.000 0.272 82 G HA3 0.471 4.431 3.960 0.000 0.000 0.272 82 G C -0.906 173.986 174.900 -0.013 0.000 1.271 82 G CA -0.135 44.990 45.100 0.042 0.000 0.893 82 G HN 1.827 nan 8.290 nan 0.000 0.485 83 I N -2.134 118.187 120.570 -0.415 0.000 2.769 83 I HA 0.821 4.991 4.170 0.000 0.000 0.298 83 I C 0.091 176.105 176.117 -0.171 0.000 1.128 83 I CA -1.106 60.083 61.300 -0.186 0.000 1.031 83 I CB 2.360 40.211 38.000 -0.249 0.000 1.235 83 I HN 0.992 nan 8.210 nan 0.000 0.423 84 G N 4.737 113.691 108.800 0.257 0.000 2.350 84 G HA2 0.529 4.489 3.960 0.000 0.000 0.306 84 G HA3 0.529 4.489 3.960 0.000 0.000 0.306 84 G C -0.579 174.349 174.900 0.047 0.000 1.094 84 G CA -0.411 44.845 45.100 0.261 0.000 0.953 84 G HN 0.471 nan 8.290 nan 0.000 0.420 85 V N 3.328 123.208 119.914 -0.056 0.000 2.350 85 V HA 0.291 4.411 4.120 0.000 0.000 0.276 85 V C 0.328 176.355 176.094 -0.112 0.000 1.028 85 V CA -0.706 61.554 62.300 -0.068 0.000 0.860 85 V CB 1.177 32.963 31.823 -0.062 0.000 0.990 85 V HN 0.812 nan 8.190 nan 0.000 0.453 86 Q N 4.177 123.927 119.800 -0.084 0.000 2.243 86 Q HA 0.459 4.799 4.340 0.000 0.000 0.252 86 Q C -0.770 175.257 176.000 0.044 0.000 0.909 86 Q CA -0.504 55.223 55.803 -0.127 0.000 0.922 86 Q CB 0.907 29.595 28.738 -0.082 0.000 1.215 86 Q HN 0.669 nan 8.270 nan 0.000 0.427 87 F N 4.777 124.696 119.950 -0.052 0.000 2.518 87 F HA 0.194 4.721 4.527 0.000 0.000 0.359 87 F C -1.417 174.364 175.800 -0.033 0.000 1.118 87 F CA -2.045 55.930 58.000 -0.041 0.000 1.287 87 F CB 0.407 39.391 39.000 -0.027 0.000 1.132 87 F HN 0.491 nan 8.300 nan 0.000 0.587 88 P HA 0.044 nan 4.420 nan 0.000 0.271 88 P C -1.253 176.091 177.300 0.073 0.000 1.218 88 P CA -0.511 62.636 63.100 0.079 0.000 0.780 88 P CB 0.642 32.366 31.700 0.040 0.000 0.901 89 D N 0.201 120.631 120.400 0.050 0.000 2.339 89 D HA 0.483 5.124 4.640 0.000 0.000 0.245 89 D C 0.859 177.176 176.300 0.027 0.000 1.115 89 D CA -0.054 53.970 54.000 0.040 0.000 0.917 89 D CB 0.230 41.048 40.800 0.029 0.000 1.192 89 D HN 0.747 nan 8.370 nan 0.000 0.428 90 G N 0.844 109.657 108.800 0.023 0.000 2.483 90 G HA2 -0.107 3.853 3.960 0.000 0.000 0.521 90 G HA3 -0.107 3.853 3.960 0.000 0.000 0.521 90 G C -2.192 172.713 174.900 0.007 0.000 1.278 90 G CA -0.416 44.692 45.100 0.013 0.000 0.965 90 G HN 0.435 nan 8.290 nan 0.000 0.504 91 P HA -0.032 nan 4.420 nan 0.000 0.213 91 P C 1.655 178.942 177.300 -0.022 0.000 1.170 91 P CA 1.987 65.082 63.100 -0.009 0.000 0.898 91 P CB 0.011 31.706 31.700 -0.009 0.000 0.787 92 E N -0.684 119.498 120.200 -0.030 0.000 2.219 92 E HA -0.121 4.229 4.350 0.000 0.000 0.198 92 E C 2.156 178.701 176.600 -0.092 0.000 0.998 92 E CA 1.682 58.048 56.400 -0.056 0.000 0.818 92 E CB -1.216 28.455 29.700 -0.048 0.000 0.741 92 E HN 0.368 nan 8.360 nan 0.000 0.477 93 G N 1.364 110.128 108.800 -0.060 0.000 2.437 93 G HA2 -0.153 3.807 3.960 0.000 0.000 0.212 93 G HA3 -0.153 3.807 3.960 0.000 0.000 0.212 93 G C 1.422 176.313 174.900 -0.015 0.000 1.174 93 G CA -0.100 44.973 45.100 -0.044 0.000 0.811 93 G HN 0.113 nan 8.290 nan 0.000 0.537 94 E N 1.090 121.295 120.200 0.007 0.000 2.160 94 E HA -0.152 4.198 4.350 0.000 0.000 0.195 94 E C 2.819 179.407 176.600 -0.021 0.000 0.991 94 E CA 1.012 57.420 56.400 0.013 0.000 0.810 94 E CB -0.205 29.505 29.700 0.016 0.000 0.742 94 E HN 0.391 nan 8.360 nan 0.000 0.466 95 A N 1.214 124.001 122.820 -0.055 0.000 1.873 95 A HA -0.121 4.199 4.320 0.000 0.000 0.215 95 A C 2.622 180.141 177.584 -0.110 0.000 1.186 95 A CA 1.349 53.341 52.037 -0.074 0.000 0.616 95 A CB -0.637 18.317 19.000 -0.075 0.000 0.823 95 A HN 0.126 nan 8.150 nan 0.000 0.442 96 V N 0.201 120.005 119.914 -0.183 0.000 2.261 96 V HA -0.284 3.836 4.120 0.000 0.000 0.246 96 V C 2.597 178.583 176.094 -0.178 0.000 1.047 96 V CA 2.321 64.449 62.300 -0.287 0.000 1.015 96 V CB -1.007 30.467 31.823 -0.581 0.000 0.642 96 V HN 0.652 nan 8.190 nan 0.000 0.446 97 R N 0.670 121.136 120.500 -0.058 0.000 2.091 97 R HA -0.188 4.152 4.340 0.000 0.000 0.238 97 R C 2.212 178.512 176.300 0.001 0.000 1.136 97 R CA 2.146 58.319 56.100 0.122 0.000 0.959 97 R CB -0.269 30.157 30.300 0.210 0.000 0.856 97 R HN 0.662 nan 8.270 nan 0.000 0.437 98 N N 0.494 119.180 118.700 -0.023 0.000 2.250 98 N HA -0.108 4.632 4.740 0.000 0.000 0.181 98 N C 1.488 176.963 175.510 -0.058 0.000 1.017 98 N CA 1.050 54.081 53.050 -0.031 0.000 0.866 98 N CB -0.115 38.362 38.487 -0.017 0.000 0.985 98 N HN 0.250 nan 8.380 nan 0.000 0.429 99 K N 1.191 121.546 120.400 -0.075 0.000 2.063 99 K HA -0.011 4.309 4.320 0.000 0.000 0.208 99 K C 2.123 178.659 176.600 -0.106 0.000 1.048 99 K CA 0.898 57.136 56.287 -0.082 0.000 0.928 99 K CB -0.110 32.339 32.500 -0.085 0.000 0.713 99 K HN 0.152 nan 8.250 nan 0.000 0.442 100 I N 0.946 121.422 120.570 -0.157 0.000 2.179 100 I HA -0.269 3.901 4.170 0.000 0.000 0.242 100 I C 2.141 178.120 176.117 -0.231 0.000 1.088 100 I CA 1.430 62.580 61.300 -0.249 0.000 1.357 100 I CB -0.285 37.444 38.000 -0.452 0.000 1.051 100 I HN 0.236 nan 8.210 nan 0.000 0.409 101 E N 0.361 120.446 120.200 -0.192 0.000 2.072 101 E HA -0.210 4.140 4.350 0.000 0.000 0.191 101 E C 2.231 178.798 176.600 -0.054 0.000 0.985 101 E CA 1.946 58.278 56.400 -0.112 0.000 0.801 101 E CB -0.150 29.527 29.700 -0.038 0.000 0.750 101 E HN 0.576 nan 8.360 nan 0.000 0.452 102 T N 0.344 114.867 114.554 -0.051 0.000 2.720 102 T HA -0.168 4.182 4.350 0.000 0.000 0.268 102 T C 1.912 176.595 174.700 -0.028 0.000 1.037 102 T CA 0.755 62.837 62.100 -0.031 0.000 1.144 102 T CB -0.204 68.647 68.868 -0.027 0.000 0.864 102 T HN -0.029 nan 8.240 nan 0.000 0.444 103 L N 0.666 121.864 121.223 -0.042 0.000 2.083 103 L HA 0.258 4.598 4.340 0.000 0.000 0.209 103 L C 2.353 179.219 176.870 -0.007 0.000 1.083 103 L CA 1.433 56.256 54.840 -0.027 0.000 0.752 103 L CB -0.905 41.132 42.059 -0.038 0.000 0.899 103 L HN 0.422 nan 8.230 nan 0.000 0.433 104 L N -1.073 120.148 121.223 -0.004 0.000 2.607 104 L HA 0.238 4.578 4.340 0.000 0.000 0.228 104 L C 1.026 177.929 176.870 0.054 0.000 1.123 104 L CA -0.299 54.568 54.840 0.046 0.000 0.890 104 L CB -0.335 41.774 42.059 0.083 0.000 1.103 104 L HN 0.079 nan 8.230 nan 0.000 0.468 105 A N 1.143 123.980 122.820 0.028 0.000 2.537 105 A HA 0.444 4.764 4.320 0.000 0.000 0.260 105 A C 0.937 178.536 177.584 0.025 0.000 1.082 105 A CA 0.978 53.031 52.037 0.026 0.000 0.765 105 A CB -0.764 18.244 19.000 0.013 0.000 1.019 105 A HN 0.456 nan 8.150 nan 0.000 0.507 106 G N 0.000 108.819 108.800 0.031 0.000 5.446 106 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 106 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 106 G CA 0.000 45.115 45.100 0.025 0.000 0.502 106 G HN 0.000 nan 8.290 nan 0.000 0.925