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 3eun_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALMITDECIN CDVCEPECPN GAISQGDETY VIEPSLCTEC VGHYETSQCV DATA SEQUENCE EVCPVDAIIK DPSHEETEDE LRAKYERITG E 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 L N 1.415 122.662 121.223 0.040 0.000 2.400 2 L HA 0.850 5.189 4.340 -0.001 0.000 0.264 2 L C 0.396 177.291 176.870 0.042 0.000 1.061 2 L CA -0.706 54.158 54.840 0.040 0.000 0.799 2 L CB 1.360 43.436 42.059 0.029 0.000 1.240 2 L HN 0.954 nan 8.230 nan 0.000 0.461 3 M N 0.080 119.706 119.600 0.043 0.000 2.593 3 M HA 0.588 5.067 4.480 -0.001 0.000 0.290 3 M C -1.482 174.841 176.300 0.038 0.000 1.244 3 M CA -0.682 54.645 55.300 0.046 0.000 0.857 3 M CB 2.575 35.210 32.600 0.059 0.000 1.738 3 M HN 0.280 nan 8.290 nan 0.000 0.461 4 I N 2.225 122.821 120.570 0.044 0.000 2.336 4 I HA 0.373 4.542 4.170 -0.001 0.000 0.292 4 I C 0.623 176.766 176.117 0.042 0.000 0.991 4 I CA -0.487 60.840 61.300 0.044 0.000 1.227 4 I CB 2.115 40.155 38.000 0.067 0.000 1.366 4 I HN 0.929 nan 8.210 nan 0.000 0.466 5 T N 0.572 115.146 114.554 0.033 0.000 2.810 5 T HA 0.090 4.440 4.350 -0.001 0.000 0.277 5 T C 1.146 175.864 174.700 0.031 0.000 0.973 5 T CA -0.549 61.568 62.100 0.029 0.000 0.949 5 T CB 0.887 69.768 68.868 0.021 0.000 1.075 5 T HN 0.721 nan 8.240 nan 0.000 0.537 6 D N -0.488 119.927 120.400 0.025 0.000 2.354 6 D HA -0.173 4.466 4.640 -0.001 0.000 0.216 6 D C 1.217 177.530 176.300 0.021 0.000 0.970 6 D CA 0.910 54.924 54.000 0.024 0.000 0.905 6 D CB -0.199 40.612 40.800 0.018 0.000 0.903 6 D HN 0.796 nan 8.370 nan 0.000 0.508 7 E N -0.139 120.071 120.200 0.018 0.000 2.427 7 E HA -0.014 4.336 4.350 -0.001 0.000 0.196 7 E C 0.738 177.346 176.600 0.013 0.000 1.028 7 E CA -0.273 56.134 56.400 0.012 0.000 0.864 7 E CB 0.083 29.787 29.700 0.007 0.000 0.813 7 E HN 0.275 nan 8.360 nan 0.000 0.514 8 C N 1.455 120.769 119.300 0.023 0.000 2.563 8 C HA -0.014 4.446 4.460 -0.001 0.000 0.411 8 C C 1.626 176.633 174.990 0.029 0.000 1.386 8 C CA -0.229 58.804 59.018 0.025 0.000 1.703 8 C CB -0.655 27.122 27.740 0.062 0.000 2.596 8 C HN 0.470 nan 8.230 nan 0.000 0.605 9 I N 2.569 123.144 120.570 0.008 0.000 3.891 9 I HA 0.302 4.471 4.170 -0.001 0.000 0.331 9 I C 0.672 176.804 176.117 0.025 0.000 1.406 9 I CA -0.041 61.267 61.300 0.012 0.000 1.139 9 I CB -0.681 37.316 38.000 -0.005 0.000 1.056 9 I HN 0.751 nan 8.210 nan 0.000 0.399 10 N N 1.689 120.421 118.700 0.054 0.000 2.738 10 N HA -0.201 4.539 4.740 -0.001 0.000 0.249 10 N C 1.090 176.621 175.510 0.035 0.000 1.047 10 N CA 1.116 54.261 53.050 0.159 0.000 0.707 10 N CB -1.395 37.215 38.487 0.207 0.000 0.937 10 N HN 0.874 nan 8.380 nan 0.000 0.545 11 C N -2.171 117.044 119.300 -0.141 0.000 2.673 11 C HA 0.182 4.641 4.460 -0.001 0.000 0.264 11 C C 1.158 176.038 174.990 -0.183 0.000 1.304 11 C CA 0.493 59.438 59.018 -0.122 0.000 1.727 11 C CB 0.126 27.800 27.740 -0.111 0.000 1.932 11 C HN 0.539 nan 8.230 nan 0.000 0.563 12 D N -0.110 120.033 120.400 -0.428 0.000 2.603 12 D HA -0.170 4.470 4.640 -0.001 0.000 0.180 12 D C 1.084 177.222 176.300 -0.271 0.000 0.972 12 D CA 1.349 55.141 54.000 -0.346 0.000 1.022 12 D CB -1.699 39.089 40.800 -0.021 0.000 1.079 12 D HN 0.495 nan 8.370 nan 0.000 0.455 13 V N 1.222 120.993 119.914 -0.239 0.000 2.667 13 V HA -0.217 3.902 4.120 -0.001 0.000 0.252 13 V C 2.859 178.869 176.094 -0.140 0.000 1.065 13 V CA 1.978 64.191 62.300 -0.145 0.000 1.083 13 V CB -0.554 31.198 31.823 -0.119 0.000 0.692 13 V HN 0.719 nan 8.190 nan 0.000 0.468 14 C N -0.904 118.285 119.300 -0.186 0.000 2.464 14 C HA -0.016 4.443 4.460 -0.001 0.000 0.278 14 C C 2.507 177.450 174.990 -0.079 0.000 1.375 14 C CA 0.391 59.333 59.018 -0.127 0.000 1.761 14 C CB -0.739 26.925 27.740 -0.126 0.000 1.944 14 C HN 0.576 nan 8.230 nan 0.000 0.509 15 E N 2.873 123.033 120.200 -0.067 0.000 2.058 15 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 15 E C -0.419 176.187 176.600 0.010 0.000 0.997 15 E CA 2.106 58.526 56.400 0.033 0.000 0.801 15 E CB -1.167 28.614 29.700 0.136 0.000 0.746 15 E HN 0.475 nan 8.360 nan 0.000 0.450 16 P HA -0.024 nan 4.420 nan 0.000 0.233 16 P C 0.719 178.002 177.300 -0.028 0.000 1.167 16 P CA 0.742 63.836 63.100 -0.010 0.000 0.770 16 P CB 0.015 31.707 31.700 -0.013 0.000 0.837 17 E N -1.112 119.059 120.200 -0.049 0.000 2.435 17 E HA -0.027 4.323 4.350 -0.001 0.000 0.195 17 E C 0.476 177.031 176.600 -0.076 0.000 1.029 17 E CA 0.118 56.468 56.400 -0.082 0.000 0.865 17 E CB -0.623 29.009 29.700 -0.114 0.000 0.833 17 E HN 0.174 nan 8.360 nan 0.000 0.510 18 C N 3.838 123.114 119.300 -0.040 0.000 2.482 18 C HA 0.209 4.668 4.460 -0.001 0.000 0.378 18 C C -0.810 174.160 174.990 -0.034 0.000 1.284 18 C CA -1.743 57.259 59.018 -0.026 0.000 1.826 18 C CB 0.315 28.053 27.740 -0.004 0.000 2.473 18 C HN 0.153 nan 8.230 nan 0.000 0.562 19 P HA -0.066 nan 4.420 nan 0.000 0.223 19 P C 0.382 177.591 177.300 -0.153 0.000 1.151 19 P CA 1.490 64.472 63.100 -0.198 0.000 0.787 19 P CB 0.025 31.373 31.700 -0.586 0.000 0.788 20 N N -1.056 117.613 118.700 -0.051 0.000 2.205 20 N HA 0.236 4.976 4.740 -0.001 0.000 0.201 20 N C 0.892 176.407 175.510 0.010 0.000 1.128 20 N CA 0.436 53.492 53.050 0.010 0.000 0.867 20 N CB 0.105 38.630 38.487 0.063 0.000 0.996 20 N HN 0.026 nan 8.380 nan 0.000 0.503 21 G N 0.962 109.763 108.800 0.002 0.000 2.225 21 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.267 21 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.267 21 G C 0.862 175.771 174.900 0.015 0.000 1.024 21 G CA 0.421 45.527 45.100 0.010 0.000 0.784 21 G HN 0.454 nan 8.290 nan 0.000 0.507 22 A N -1.044 121.786 122.820 0.018 0.000 2.169 22 A HA 0.571 4.890 4.320 -0.001 0.000 0.212 22 A C 1.160 178.759 177.584 0.026 0.000 1.153 22 A CA 0.723 52.770 52.037 0.016 0.000 0.756 22 A CB 0.139 19.149 19.000 0.017 0.000 0.813 22 A HN 0.690 nan 8.150 nan 0.000 0.471 23 I N 1.028 121.625 120.570 0.044 0.000 2.392 23 I HA 0.385 4.555 4.170 -0.001 0.000 0.295 23 I C 0.109 176.282 176.117 0.093 0.000 0.985 23 I CA -0.289 61.062 61.300 0.085 0.000 1.221 23 I CB 1.904 39.970 38.000 0.110 0.000 1.366 23 I HN 0.274 nan 8.210 nan 0.000 0.467 24 S N 4.286 120.028 115.700 0.071 0.000 2.607 24 S HA 0.417 4.886 4.470 -0.001 0.000 0.273 24 S C -0.984 173.449 174.600 -0.279 0.000 1.148 24 S CA -0.969 57.212 58.200 -0.031 0.000 0.833 24 S CB 1.879 65.046 63.200 -0.055 0.000 1.130 24 S HN 0.444 nan 8.310 nan 0.000 0.470 25 Q N 0.807 120.274 119.800 -0.556 0.000 2.313 25 Q HA 0.599 4.939 4.340 -0.001 0.000 0.266 25 Q C 0.313 176.065 176.000 -0.414 0.000 0.989 25 Q CA 0.631 55.888 55.803 -0.911 0.000 0.890 25 Q CB 0.626 28.956 28.738 -0.681 0.000 1.200 25 Q HN 0.969 nan 8.270 nan 0.000 0.396 26 G N 2.680 111.286 108.800 -0.324 0.000 2.828 26 G HA2 0.208 4.167 3.960 -0.001 0.000 0.244 26 G HA3 0.208 4.167 3.960 -0.001 0.000 0.244 26 G C 0.020 174.852 174.900 -0.113 0.000 1.365 26 G CA -0.425 44.581 45.100 -0.156 0.000 1.041 26 G HN 0.578 nan 8.290 nan 0.000 0.560 27 D N -0.601 119.762 120.400 -0.062 0.000 2.084 27 D HA -0.029 4.610 4.640 -0.001 0.000 0.194 27 D C 1.879 178.163 176.300 -0.027 0.000 0.990 27 D CA 1.428 55.404 54.000 -0.039 0.000 0.826 27 D CB 0.324 41.110 40.800 -0.023 0.000 0.971 27 D HN 0.546 nan 8.370 nan 0.000 0.453 28 E N -1.704 118.487 120.200 -0.015 0.000 2.536 28 E HA 0.119 4.468 4.350 -0.001 0.000 0.220 28 E C -0.063 176.554 176.600 0.029 0.000 0.876 28 E CA 0.040 56.443 56.400 0.005 0.000 1.190 28 E CB 1.306 31.012 29.700 0.009 0.000 1.191 28 E HN 0.244 nan 8.360 nan 0.000 0.557 29 T N -2.745 111.828 114.554 0.032 0.000 2.812 29 T HA 0.407 4.756 4.350 -0.001 0.000 0.294 29 T C -0.594 174.160 174.700 0.091 0.000 1.159 29 T CA -0.821 61.337 62.100 0.097 0.000 1.008 29 T CB 0.810 69.733 68.868 0.092 0.000 1.289 29 T HN -0.161 nan 8.240 nan 0.000 0.514 30 Y N -0.268 120.031 120.300 -0.002 0.000 2.330 30 Y HA 0.538 5.088 4.550 0.000 0.000 0.341 30 Y C 0.621 176.520 175.900 -0.002 0.000 1.278 30 Y CA -0.238 57.860 58.100 -0.003 0.000 1.453 30 Y CB 0.812 39.269 38.460 -0.006 0.000 1.342 30 Y HN 0.635 nan 8.280 nan 0.000 0.590 31 V N 3.959 123.932 119.914 0.099 0.000 2.760 31 V HA 0.505 4.624 4.120 -0.001 0.000 0.309 31 V C -0.951 175.176 176.094 0.054 0.000 1.077 31 V CA -0.931 61.401 62.300 0.052 0.000 0.910 31 V CB 1.617 33.443 31.823 0.005 0.000 1.008 31 V HN 0.619 nan 8.190 nan 0.000 0.424 32 I N 4.476 125.071 120.570 0.041 0.000 2.365 32 I HA 0.400 4.570 4.170 -0.001 0.000 0.291 32 I C -0.076 176.037 176.117 -0.007 0.000 1.004 32 I CA -0.368 60.945 61.300 0.022 0.000 1.311 32 I CB 1.591 39.603 38.000 0.020 0.000 1.401 32 I HN 0.699 nan 8.210 nan 0.000 0.491 33 E N 10.143 130.333 120.200 -0.017 0.000 2.070 33 E HA 0.191 4.541 4.350 -0.001 0.000 0.282 33 E C -1.979 174.574 176.600 -0.079 0.000 1.104 33 E CA -2.379 53.997 56.400 -0.040 0.000 0.876 33 E CB 0.888 30.572 29.700 -0.026 0.000 1.055 33 E HN 0.225 nan 8.360 nan 0.000 0.401 34 P HA -0.151 nan 4.420 nan 0.000 0.218 34 P C 0.926 178.116 177.300 -0.183 0.000 1.149 34 P CA 1.171 64.109 63.100 -0.270 0.000 0.817 34 P CB 0.051 31.296 31.700 -0.757 0.000 0.785 35 S N -1.102 114.520 115.700 -0.130 0.000 2.507 35 S HA -0.031 4.439 4.470 -0.001 0.000 0.235 35 S C 1.688 176.272 174.600 -0.025 0.000 0.988 35 S CA 0.745 58.907 58.200 -0.063 0.000 0.944 35 S CB -1.279 61.898 63.200 -0.039 0.000 0.762 35 S HN 0.130 nan 8.310 nan 0.000 0.526 36 L N 0.284 121.494 121.223 -0.022 0.000 2.616 36 L HA 0.344 4.683 4.340 -0.001 0.000 0.229 36 L C 0.846 177.732 176.870 0.028 0.000 1.110 36 L CA -0.358 54.488 54.840 0.009 0.000 0.884 36 L CB 0.470 42.534 42.059 0.008 0.000 1.115 36 L HN 0.405 nan 8.230 nan 0.000 0.481 37 C N 1.309 120.615 119.300 0.010 0.000 2.281 37 C HA 0.282 4.741 4.460 -0.001 0.000 0.336 37 C C 1.868 176.888 174.990 0.050 0.000 1.217 37 C CA -0.218 58.818 59.018 0.030 0.000 1.730 37 C CB -0.129 27.615 27.740 0.007 0.000 2.338 37 C HN 0.501 nan 8.230 nan 0.000 0.521 38 T N 0.715 115.324 114.554 0.091 0.000 3.122 38 T HA 0.203 4.553 4.350 -0.001 0.000 0.250 38 T C 0.576 175.329 174.700 0.089 0.000 1.067 38 T CA 0.259 62.425 62.100 0.109 0.000 0.966 38 T CB -0.445 68.533 68.868 0.185 0.000 1.002 38 T HN 0.899 nan 8.240 nan 0.000 0.542 39 E N -0.823 119.422 120.200 0.075 0.000 2.722 39 E HA -0.263 4.087 4.350 -0.001 0.000 0.265 39 E C 0.467 177.117 176.600 0.084 0.000 1.081 39 E CA 0.201 56.639 56.400 0.064 0.000 0.781 39 E CB -2.565 27.165 29.700 0.049 0.000 1.372 39 E HN 0.702 nan 8.360 nan 0.000 0.423 40 C N -2.353 117.023 119.300 0.127 0.000 4.663 40 C HA -0.211 4.249 4.460 -0.001 0.000 0.272 40 C C 1.221 176.298 174.990 0.145 0.000 1.566 40 C CA 0.454 59.592 59.018 0.200 0.000 1.735 40 C CB -2.213 25.666 27.740 0.231 0.000 1.857 40 C HN 0.535 nan 8.230 nan 0.000 0.674 41 V N 0.665 120.617 119.914 0.062 0.000 2.599 41 V HA 0.386 4.506 4.120 -0.001 0.000 0.300 41 V C 1.678 177.616 176.094 -0.260 0.000 1.034 41 V CA 2.464 64.731 62.300 -0.056 0.000 1.115 41 V CB 0.876 32.683 31.823 -0.027 0.000 0.934 41 V HN 1.243 nan 8.190 nan 0.000 0.485 42 G N 3.690 112.179 108.800 -0.519 0.000 2.308 42 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.221 42 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.221 42 G C 0.609 174.907 174.900 -1.004 0.000 1.032 42 G CA 0.642 44.960 45.100 -1.302 0.000 0.623 42 G HN 0.802 nan 8.290 nan 0.000 0.506 43 H N -1.539 117.279 119.070 -0.420 0.000 2.481 43 H HA 0.518 5.073 4.556 -0.002 0.000 0.291 43 H C 0.357 175.264 175.328 -0.702 0.000 1.009 43 H CA 1.000 56.783 56.048 -0.441 0.000 1.282 43 H CB 0.529 30.142 29.762 -0.248 0.000 1.457 43 H HN 0.429 nan 8.280 nan 0.000 0.525 44 Y N 0.138 120.469 120.300 0.052 0.000 2.588 44 Y HA 0.134 4.683 4.550 -0.002 0.000 0.343 44 Y C 0.785 176.677 175.900 -0.012 0.000 1.065 44 Y CA -1.147 56.965 58.100 0.021 0.000 1.038 44 Y CB 1.416 39.895 38.460 0.032 0.000 1.297 44 Y HN 0.037 nan 8.280 nan 0.000 0.467 45 E N -0.462 119.832 120.200 0.157 0.000 2.347 45 E HA -0.001 4.348 4.350 -0.001 0.000 0.196 45 E C 0.150 176.791 176.600 0.069 0.000 1.008 45 E CA 0.894 57.338 56.400 0.073 0.000 0.852 45 E CB 0.362 30.094 29.700 0.053 0.000 0.783 45 E HN 0.464 nan 8.360 nan 0.000 0.505 46 T N -0.279 114.332 114.554 0.095 0.000 2.843 46 T HA 0.281 4.630 4.350 -0.001 0.000 0.302 46 T C -1.155 173.573 174.700 0.046 0.000 1.232 46 T CA -0.565 61.566 62.100 0.052 0.000 1.009 46 T CB 1.732 70.614 68.868 0.024 0.000 1.254 46 T HN -0.036 nan 8.240 nan 0.000 0.504 47 S N 2.905 118.619 115.700 0.022 0.000 2.525 47 S HA 0.045 4.514 4.470 -0.001 0.000 0.285 47 S C 1.261 175.828 174.600 -0.055 0.000 1.283 47 S CA -0.367 57.835 58.200 0.004 0.000 1.072 47 S CB 0.801 64.004 63.200 0.005 0.000 0.867 47 S HN 0.576 nan 8.310 nan 0.000 0.492 48 Q N 1.533 121.270 119.800 -0.107 0.000 2.187 48 Q HA -0.073 4.266 4.340 -0.001 0.000 0.199 48 Q C 2.458 178.381 176.000 -0.129 0.000 0.957 48 Q CA 1.040 56.724 55.803 -0.198 0.000 0.857 48 Q CB -0.742 27.778 28.738 -0.364 0.000 0.929 48 Q HN 1.029 nan 8.270 nan 0.000 0.453 49 C N -1.473 117.776 119.300 -0.084 0.000 2.446 49 C HA 0.040 4.499 4.460 -0.001 0.000 0.277 49 C C 2.593 177.547 174.990 -0.060 0.000 1.275 49 C CA 0.018 58.995 59.018 -0.068 0.000 1.727 49 C CB -1.266 26.448 27.740 -0.043 0.000 2.010 49 C HN 0.146 nan 8.230 nan 0.000 0.486 50 V N 1.764 121.651 119.914 -0.045 0.000 2.392 50 V HA -0.177 3.942 4.120 -0.001 0.000 0.249 50 V C 2.963 179.030 176.094 -0.045 0.000 1.059 50 V CA 2.264 64.542 62.300 -0.036 0.000 1.051 50 V CB -0.715 31.095 31.823 -0.022 0.000 0.658 50 V HN 0.523 nan 8.190 nan 0.000 0.455 51 E N 0.250 120.415 120.200 -0.059 0.000 2.153 51 E HA -0.133 4.217 4.350 -0.001 0.000 0.194 51 E C 2.121 178.684 176.600 -0.061 0.000 0.988 51 E CA 1.700 58.064 56.400 -0.060 0.000 0.811 51 E CB -0.242 29.411 29.700 -0.079 0.000 0.746 51 E HN 0.693 nan 8.360 nan 0.000 0.466 52 V N -1.913 117.958 119.914 -0.071 0.000 3.644 52 V HA 0.194 4.314 4.120 -0.001 0.000 0.267 52 V C 1.243 177.296 176.094 -0.068 0.000 1.277 52 V CA -0.454 61.804 62.300 -0.070 0.000 1.096 52 V CB -0.442 31.331 31.823 -0.082 0.000 0.828 52 V HN 0.106 nan 8.190 nan 0.000 0.446 53 C N 4.501 123.762 119.300 -0.065 0.000 2.648 53 C HA 0.410 4.869 4.460 -0.001 0.000 0.419 53 C C 0.193 175.152 174.990 -0.052 0.000 1.352 53 C CA -0.470 58.509 59.018 -0.066 0.000 1.816 53 C CB 0.786 28.493 27.740 -0.055 0.000 2.598 53 C HN 0.555 nan 8.230 nan 0.000 0.598 54 P HA -0.013 nan 4.420 nan 0.000 0.236 54 P C 0.588 177.869 177.300 -0.031 0.000 1.177 54 P CA 1.342 64.418 63.100 -0.040 0.000 0.773 54 P CB -0.081 31.594 31.700 -0.043 0.000 0.878 55 V N -5.052 114.843 119.914 -0.031 0.000 3.166 55 V HA 0.362 4.482 4.120 -0.001 0.000 0.332 55 V C -0.445 175.639 176.094 -0.017 0.000 1.434 55 V CA -0.402 61.885 62.300 -0.021 0.000 1.121 55 V CB -0.863 30.949 31.823 -0.018 0.000 1.062 55 V HN -0.157 nan 8.190 nan 0.000 0.489 56 D N 1.598 121.986 120.400 -0.020 0.000 2.689 56 D HA -0.209 4.431 4.640 -0.001 0.000 0.237 56 D C 1.046 177.340 176.300 -0.009 0.000 1.148 56 D CA 1.205 55.196 54.000 -0.014 0.000 0.656 56 D CB -1.096 39.697 40.800 -0.011 0.000 1.050 56 D HN 0.859 nan 8.370 nan 0.000 0.426 57 A N -0.120 122.694 122.820 -0.011 0.000 2.307 57 A HA 0.321 4.641 4.320 -0.001 0.000 0.218 57 A C 0.926 178.512 177.584 0.004 0.000 1.228 57 A CA -0.017 52.019 52.037 -0.002 0.000 0.857 57 A CB 0.450 19.449 19.000 -0.002 0.000 0.897 57 A HN 0.392 nan 8.150 nan 0.000 0.495 58 I N 1.741 122.311 120.570 -0.001 0.000 2.418 58 I HA 0.483 4.653 4.170 -0.001 0.000 0.287 58 I C -0.510 175.612 176.117 0.008 0.000 1.008 58 I CA -0.666 60.637 61.300 0.005 0.000 1.104 58 I CB 1.463 39.461 38.000 -0.003 0.000 1.264 58 I HN 0.310 nan 8.210 nan 0.000 0.438 59 I N 1.771 122.351 120.570 0.016 0.000 3.174 59 I HA 0.528 4.697 4.170 -0.001 0.000 0.313 59 I C -0.605 175.527 176.117 0.026 0.000 1.155 59 I CA -1.301 60.009 61.300 0.018 0.000 0.977 59 I CB 1.871 39.882 38.000 0.017 0.000 1.248 59 I HN 0.347 nan 8.210 nan 0.000 0.453 60 K N 1.789 122.204 120.400 0.026 0.000 2.489 60 K HA 0.018 4.337 4.320 -0.001 0.000 0.278 60 K C -0.690 175.935 176.600 0.043 0.000 1.000 60 K CA 0.091 56.399 56.287 0.035 0.000 1.012 60 K CB 0.221 32.739 32.500 0.030 0.000 0.903 60 K HN 0.525 nan 8.250 nan 0.000 0.485 61 D N 4.184 124.622 120.400 0.063 0.000 2.347 61 D HA 0.109 4.748 4.640 -0.001 0.000 0.235 61 D C -1.755 174.582 176.300 0.062 0.000 1.149 61 D CA -2.432 51.616 54.000 0.080 0.000 0.850 61 D CB 1.297 42.184 40.800 0.146 0.000 1.061 61 D HN 0.168 nan 8.370 nan 0.000 0.487 62 P HA -0.009 nan 4.420 nan 0.000 0.230 62 P C 0.759 178.040 177.300 -0.033 0.000 1.158 62 P CA 0.418 63.522 63.100 0.005 0.000 0.769 62 P CB 0.368 32.068 31.700 -0.000 0.000 0.807 63 S N -1.680 113.981 115.700 -0.066 0.000 2.593 63 S HA 0.011 4.480 4.470 -0.001 0.000 0.217 63 S C 0.287 174.602 174.600 -0.476 0.000 0.966 63 S CA 0.283 58.352 58.200 -0.219 0.000 0.914 63 S CB -0.704 62.346 63.200 -0.250 0.000 0.776 63 S HN 0.414 nan 8.310 nan 0.000 0.523 64 H N 0.800 119.878 119.070 0.014 0.000 2.616 64 H HA 0.299 4.854 4.556 -0.002 0.000 0.229 64 H C -0.539 174.799 175.328 0.017 0.000 1.418 64 H CA -0.395 55.663 56.048 0.016 0.000 1.248 64 H CB 0.334 30.107 29.762 0.019 0.000 1.822 64 H HN 0.205 nan 8.280 nan 0.000 0.522 65 E N 1.833 122.072 120.200 0.065 0.000 2.257 65 E HA 0.127 4.476 4.350 -0.001 0.000 0.278 65 E C -0.529 176.105 176.600 0.056 0.000 1.049 65 E CA -0.121 56.310 56.400 0.052 0.000 0.876 65 E CB 0.710 30.423 29.700 0.023 0.000 1.035 65 E HN 0.505 nan 8.360 nan 0.000 0.419 66 E N 2.565 122.799 120.200 0.057 0.000 2.293 66 E HA 0.219 4.568 4.350 -0.001 0.000 0.270 66 E C -0.814 175.809 176.600 0.039 0.000 0.879 66 E CA -0.816 55.615 56.400 0.052 0.000 0.756 66 E CB 1.869 31.607 29.700 0.063 0.000 1.208 66 E HN 0.561 nan 8.360 nan 0.000 0.428 67 T N -0.696 113.878 114.554 0.033 0.000 2.813 67 T HA 0.006 4.355 4.350 -0.001 0.000 0.297 67 T C 1.168 175.883 174.700 0.026 0.000 1.036 67 T CA -0.515 61.601 62.100 0.025 0.000 1.044 67 T CB 1.157 70.037 68.868 0.020 0.000 0.993 67 T HN 0.654 nan 8.240 nan 0.000 0.535 68 E N 0.262 120.474 120.200 0.019 0.000 2.097 68 E HA -0.258 4.091 4.350 -0.001 0.000 0.196 68 E C 1.304 177.915 176.600 0.018 0.000 1.000 68 E CA 1.491 57.901 56.400 0.015 0.000 0.804 68 E CB -0.064 29.640 29.700 0.006 0.000 0.740 68 E HN 0.631 nan 8.360 nan 0.000 0.454 69 D N 0.126 120.538 120.400 0.019 0.000 2.144 69 D HA -0.120 4.519 4.640 -0.001 0.000 0.200 69 D C 1.690 178.010 176.300 0.032 0.000 0.978 69 D CA 0.889 54.903 54.000 0.022 0.000 0.833 69 D CB -0.031 40.780 40.800 0.019 0.000 0.961 69 D HN 0.304 nan 8.370 nan 0.000 0.470 70 E N -0.140 120.080 120.200 0.033 0.000 2.072 70 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 70 E C 2.287 178.918 176.600 0.052 0.000 0.985 70 E CA 0.416 56.840 56.400 0.041 0.000 0.801 70 E CB 0.027 29.752 29.700 0.041 0.000 0.750 70 E HN 0.257 nan 8.360 nan 0.000 0.452 71 L N 0.332 121.585 121.223 0.051 0.000 2.093 71 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 71 L C 2.674 179.597 176.870 0.089 0.000 1.085 71 L CA 0.987 55.866 54.840 0.065 0.000 0.755 71 L CB -0.265 41.826 42.059 0.052 0.000 0.904 71 L HN 0.033 nan 8.230 nan 0.000 0.435 72 R N 0.330 120.871 120.500 0.067 0.000 2.092 72 R HA -0.136 4.203 4.340 -0.001 0.000 0.231 72 R C 2.332 178.722 176.300 0.150 0.000 1.119 72 R CA 1.266 57.424 56.100 0.097 0.000 0.970 72 R CB -0.195 30.130 30.300 0.040 0.000 0.864 72 R HN 0.322 nan 8.270 nan 0.000 0.440 73 A N 1.126 124.000 122.820 0.089 0.000 1.933 73 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 73 A C 2.058 179.681 177.584 0.066 0.000 1.175 73 A CA 1.610 53.688 52.037 0.068 0.000 0.628 73 A CB -0.470 18.556 19.000 0.043 0.000 0.814 73 A HN 0.386 nan 8.150 nan 0.000 0.444 74 K N -1.578 118.870 120.400 0.080 0.000 2.057 74 K HA -0.196 4.123 4.320 -0.001 0.000 0.206 74 K C 1.954 178.605 176.600 0.085 0.000 1.050 74 K CA 1.626 57.954 56.287 0.069 0.000 0.935 74 K CB -0.408 32.136 32.500 0.073 0.000 0.715 74 K HN 0.532 nan 8.250 nan 0.000 0.439 75 Y N 2.031 122.340 120.300 0.015 0.000 2.165 75 Y HA -0.236 4.315 4.550 0.000 0.000 0.286 75 Y C 1.629 177.523 175.900 -0.011 0.000 1.155 75 Y CA 2.172 60.277 58.100 0.009 0.000 1.164 75 Y CB -0.149 38.293 38.460 -0.029 0.000 0.978 75 Y HN 0.203 nan 8.280 nan 0.000 0.513 76 E N -0.080 120.053 120.200 -0.113 0.000 2.110 76 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 76 E C 2.291 178.782 176.600 -0.183 0.000 0.988 76 E CA 1.257 57.524 56.400 -0.223 0.000 0.804 76 E CB -0.157 29.525 29.700 -0.031 0.000 0.745 76 E HN 0.507 nan 8.360 nan 0.000 0.458 77 R N 0.363 120.808 120.500 -0.091 0.000 2.081 77 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 77 R C 2.382 178.632 176.300 -0.084 0.000 1.131 77 R CA 1.119 57.179 56.100 -0.066 0.000 0.960 77 R CB -0.286 29.999 30.300 -0.026 0.000 0.856 77 R HN 0.200 nan 8.270 nan 0.000 0.436 78 I N 0.246 120.760 120.570 -0.093 0.000 2.252 78 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 78 I C 2.373 178.424 176.117 -0.111 0.000 1.102 78 I CA 1.687 62.944 61.300 -0.071 0.000 1.385 78 I CB -0.312 37.677 38.000 -0.019 0.000 1.064 78 I HN 0.310 nan 8.210 nan 0.000 0.414 79 T N -2.057 112.353 114.554 -0.240 0.000 3.065 79 T HA 0.416 4.765 4.350 -0.001 0.000 0.252 79 T C 1.157 175.743 174.700 -0.191 0.000 1.099 79 T CA 0.291 62.247 62.100 -0.240 0.000 1.063 79 T CB 0.046 68.628 68.868 -0.477 0.000 0.948 79 T HN 0.550 nan 8.240 nan 0.000 0.506 80 G N 0.883 109.575 108.800 -0.180 0.000 2.562 80 G HA2 0.065 4.025 3.960 -0.001 0.000 0.250 80 G HA3 0.065 4.025 3.960 -0.001 0.000 0.250 80 G C -0.418 174.402 174.900 -0.132 0.000 1.269 80 G CA 0.069 45.096 45.100 -0.121 0.000 0.919 80 G HN 0.907 nan 8.290 nan 0.000 0.574 81 E N 0.000 120.153 120.200 -0.078 0.000 0.000 81 E HA 0.000 4.349 4.350 -0.001 0.000 0.000 81 E CA 0.000 56.366 56.400 -0.056 0.000 0.000 81 E CB 0.000 29.663 29.700 -0.061 0.000 0.000 81 E HN 0.000 nan 8.360 nan 0.000 0.000