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 3ssi_1_A DATA FIRST_RESID 6 DATA SEQUENCE LYAPSALVLT VGKGVSATTA APERAVTLTc APGPSGTHPA AGSAcADLAA DATA SEQUENCE VGGDLNALTR GEDVMcPMVY DPVLLTVDGV WQGKRVSYER VFSNEcEMNA DATA SEQUENCE HGSSVFAF 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.852 176.870 -0.030 0.000 1.165 6 L CA 0.000 54.764 54.840 -0.126 0.000 0.813 6 L CB 0.000 41.973 42.059 -0.143 0.000 0.961 7 Y N 0.299 120.568 120.300 -0.050 0.000 2.581 7 Y HA 0.892 5.442 4.550 0.000 0.000 0.345 7 Y C -0.066 175.787 175.900 -0.078 0.000 1.036 7 Y CA -1.524 56.537 58.100 -0.066 0.000 1.042 7 Y CB 1.320 39.735 38.460 -0.075 0.000 1.289 7 Y HN 0.596 nan 8.280 nan 0.000 0.471 8 A N 3.692 126.529 122.820 0.028 0.000 2.491 8 A HA 0.429 4.748 4.320 -0.000 0.000 0.261 8 A C -2.335 175.236 177.584 -0.023 0.000 1.101 8 A CA -1.376 50.630 52.037 -0.052 0.000 0.772 8 A CB -0.726 18.233 19.000 -0.069 0.000 1.043 8 A HN 0.550 nan 8.150 nan 0.000 0.501 9 P HA 0.213 nan 4.420 nan 0.000 0.271 9 P C -0.523 176.721 177.300 -0.092 0.000 1.218 9 P CA -0.127 62.956 63.100 -0.028 0.000 0.780 9 P CB 1.076 32.736 31.700 -0.065 0.000 0.901 10 S N 0.645 116.295 115.700 -0.085 0.000 2.620 10 S HA 0.616 5.086 4.470 -0.000 0.000 0.244 10 S C -0.843 173.756 174.600 -0.002 0.000 1.192 10 S CA -0.368 57.732 58.200 -0.167 0.000 1.148 10 S CB 0.657 63.553 63.200 -0.507 0.000 1.106 10 S HN 0.703 nan 8.310 nan 0.000 0.474 11 A N 3.590 126.451 122.820 0.068 0.000 2.437 11 A HA 0.862 5.182 4.320 -0.000 0.000 0.293 11 A C -1.356 176.292 177.584 0.106 0.000 1.038 11 A CA -0.501 51.584 52.037 0.080 0.000 0.708 11 A CB 0.912 19.944 19.000 0.054 0.000 1.251 11 A HN 0.649 nan 8.150 nan 0.000 0.409 12 L N 1.736 123.022 121.223 0.104 0.000 2.376 12 L HA 0.824 5.164 4.340 -0.000 0.000 0.258 12 L C -0.638 176.265 176.870 0.055 0.000 1.013 12 L CA -1.286 53.613 54.840 0.097 0.000 0.822 12 L CB 2.512 44.646 42.059 0.125 0.000 1.388 12 L HN 0.649 nan 8.230 nan 0.000 0.413 13 V N 0.249 120.191 119.914 0.046 0.000 2.483 13 V HA 0.662 4.782 4.120 -0.000 0.000 0.297 13 V C -0.848 175.254 176.094 0.014 0.000 1.027 13 V CA -0.642 61.668 62.300 0.016 0.000 0.855 13 V CB 1.435 33.273 31.823 0.024 0.000 0.995 13 V HN 0.487 nan 8.190 nan 0.000 0.424 14 L N 4.638 125.825 121.223 -0.060 0.000 2.329 14 L HA 0.897 5.237 4.340 -0.000 0.000 0.279 14 L C 0.501 177.391 176.870 0.033 0.000 1.014 14 L CA -0.194 54.626 54.840 -0.034 0.000 0.814 14 L CB 2.144 44.105 42.059 -0.164 0.000 1.257 14 L HN 0.993 nan 8.230 nan 0.000 0.424 15 T N -0.037 114.621 114.554 0.173 0.000 2.893 15 T HA 0.801 5.151 4.350 -0.000 0.000 0.293 15 T C -1.053 173.778 174.700 0.218 0.000 1.027 15 T CA -0.812 61.416 62.100 0.214 0.000 0.988 15 T CB 1.917 70.849 68.868 0.107 0.000 1.043 15 T HN 0.417 nan 8.240 nan 0.000 0.461 16 V N 1.524 121.542 119.914 0.173 0.000 2.789 16 V HA 0.959 5.078 4.120 -0.000 0.000 0.311 16 V C -0.137 175.951 176.094 -0.009 0.000 1.073 16 V CA 0.162 62.474 62.300 0.020 0.000 0.921 16 V CB 1.706 33.434 31.823 -0.158 0.000 1.009 16 V HN 1.518 nan 8.190 nan 0.000 0.426 17 G N 4.227 113.011 108.800 -0.027 0.000 2.720 17 G HA2 0.437 4.397 3.960 -0.000 0.000 0.295 17 G HA3 0.437 4.397 3.960 -0.000 0.000 0.295 17 G C -1.582 173.293 174.900 -0.041 0.000 1.437 17 G CA -0.897 44.186 45.100 -0.029 0.000 0.886 17 G HN 0.706 nan 8.290 nan 0.000 0.509 18 K N 0.459 120.832 120.400 -0.046 0.000 2.339 18 K HA 0.577 4.897 4.320 -0.000 0.000 0.286 18 K C 0.484 177.057 176.600 -0.046 0.000 1.050 18 K CA 0.670 56.923 56.287 -0.055 0.000 0.956 18 K CB 1.236 33.702 32.500 -0.056 0.000 0.990 18 K HN 1.020 nan 8.250 nan 0.000 0.475 19 G N 0.103 108.871 108.800 -0.054 0.000 2.333 19 G HA2 0.084 4.044 3.960 -0.000 0.000 0.288 19 G HA3 0.084 4.044 3.960 -0.000 0.000 0.288 19 G C -0.900 173.974 174.900 -0.044 0.000 1.286 19 G CA -0.721 44.355 45.100 -0.041 0.000 0.865 19 G HN 0.310 nan 8.290 nan 0.000 0.506 20 V N 0.502 120.398 119.914 -0.030 0.000 3.382 20 V HA 0.549 4.669 4.120 -0.000 0.000 0.296 20 V C 0.516 176.588 176.094 -0.038 0.000 1.529 20 V CA 1.388 63.670 62.300 -0.029 0.000 1.048 20 V CB 0.496 32.319 31.823 -0.000 0.000 0.878 20 V HN 1.724 nan 8.190 nan 0.000 0.442 21 S N -1.309 114.370 115.700 -0.035 0.000 2.567 21 S HA 0.648 5.118 4.470 -0.000 0.000 0.270 21 S C 0.608 175.190 174.600 -0.031 0.000 1.152 21 S CA 0.162 58.339 58.200 -0.038 0.000 0.835 21 S CB 1.551 64.733 63.200 -0.030 0.000 1.115 21 S HN 0.375 nan 8.310 nan 0.000 0.459 22 A N 1.340 124.141 122.820 -0.031 0.000 2.076 22 A HA 0.067 4.387 4.320 -0.000 0.000 0.220 22 A C 1.879 179.455 177.584 -0.013 0.000 1.160 22 A CA 2.225 54.250 52.037 -0.020 0.000 0.653 22 A CB -1.435 17.553 19.000 -0.019 0.000 0.801 22 A HN 0.908 nan 8.150 nan 0.000 0.455 23 T N -0.687 113.859 114.554 -0.014 0.000 2.942 23 T HA -0.041 4.309 4.350 -0.000 0.000 0.265 23 T C 1.838 176.533 174.700 -0.008 0.000 1.062 23 T CA 1.779 63.874 62.100 -0.009 0.000 1.139 23 T CB -0.186 68.677 68.868 -0.009 0.000 0.883 23 T HN 0.759 nan 8.240 nan 0.000 0.468 24 T N -0.912 113.636 114.554 -0.011 0.000 3.134 24 T HA 0.647 4.997 4.350 -0.000 0.000 0.260 24 T C 0.172 174.865 174.700 -0.012 0.000 1.027 24 T CA -0.312 61.783 62.100 -0.010 0.000 0.913 24 T CB 0.136 69.000 68.868 -0.008 0.000 1.046 24 T HN 0.191 nan 8.240 nan 0.000 0.553 25 A N 1.156 123.968 122.820 -0.014 0.000 2.410 25 A HA 0.852 5.172 4.320 -0.000 0.000 0.289 25 A C 0.283 177.861 177.584 -0.009 0.000 1.200 25 A CA -0.677 51.350 52.037 -0.016 0.000 0.751 25 A CB 0.584 19.571 19.000 -0.022 0.000 1.161 25 A HN 0.702 nan 8.150 nan 0.000 0.459 26 A N 4.262 127.078 122.820 -0.007 0.000 2.462 26 A HA 0.604 4.924 4.320 -0.000 0.000 0.243 26 A C -2.162 175.424 177.584 0.003 0.000 1.076 26 A CA -1.071 50.965 52.037 -0.001 0.000 0.773 26 A CB -0.319 18.680 19.000 -0.002 0.000 1.010 26 A HN 0.581 nan 8.150 nan 0.000 0.493 27 P HA 0.143 nan 4.420 nan 0.000 0.273 27 P C -0.090 177.225 177.300 0.025 0.000 1.319 27 P CA 0.169 63.285 63.100 0.025 0.000 0.885 27 P CB 0.774 32.493 31.700 0.033 0.000 1.015 28 E N 2.642 122.853 120.200 0.019 0.000 2.060 28 E HA -0.002 4.348 4.350 -0.000 0.000 0.189 28 E C 0.668 177.287 176.600 0.032 0.000 0.974 28 E CA 0.665 57.073 56.400 0.013 0.000 0.808 28 E CB 0.249 29.944 29.700 -0.009 0.000 0.768 28 E HN 0.423 nan 8.360 nan 0.000 0.453 29 R N -0.374 120.161 120.500 0.058 0.000 2.803 29 R HA 0.667 5.007 4.340 -0.000 0.000 0.276 29 R C -1.508 174.916 176.300 0.206 0.000 0.978 29 R CA -0.474 55.695 56.100 0.115 0.000 0.939 29 R CB 2.254 32.614 30.300 0.099 0.000 1.179 29 R HN 0.027 nan 8.270 nan 0.000 0.472 30 A N 1.746 124.680 122.820 0.190 0.000 2.456 30 A HA 0.509 4.829 4.320 -0.000 0.000 0.288 30 A C -1.215 176.388 177.584 0.032 0.000 1.042 30 A CA -0.685 51.429 52.037 0.129 0.000 0.738 30 A CB 1.261 20.305 19.000 0.073 0.000 1.266 30 A HN 0.446 nan 8.150 nan 0.000 0.407 31 V N 0.263 120.093 119.914 -0.140 0.000 2.680 31 V HA 0.921 5.041 4.120 -0.000 0.000 0.309 31 V C 0.127 176.150 176.094 -0.119 0.000 1.052 31 V CA -0.220 61.980 62.300 -0.167 0.000 0.908 31 V CB 1.205 32.828 31.823 -0.334 0.000 1.001 31 V HN 1.203 nan 8.190 nan 0.000 0.431 32 T N 2.217 116.751 114.554 -0.032 0.000 2.922 32 T HA 0.783 5.133 4.350 -0.000 0.000 0.285 32 T C -0.698 174.016 174.700 0.023 0.000 1.005 32 T CA -0.542 61.558 62.100 -0.001 0.000 1.061 32 T CB 1.663 70.540 68.868 0.015 0.000 1.007 32 T HN 1.053 nan 8.240 nan 0.000 0.502 33 L N 1.428 122.667 121.223 0.026 0.000 2.470 33 L HA 0.615 4.955 4.340 -0.000 0.000 0.268 33 L C -0.767 176.129 176.870 0.044 0.000 0.964 33 L CA -0.148 54.705 54.840 0.021 0.000 0.839 33 L CB 2.395 44.440 42.059 -0.023 0.000 1.276 33 L HN 0.941 nan 8.230 nan 0.000 0.403 34 T N 3.837 118.409 114.554 0.031 0.000 2.824 34 T HA 0.371 4.721 4.350 -0.000 0.000 0.282 34 T C 0.095 174.803 174.700 0.012 0.000 0.993 34 T CA -0.280 61.837 62.100 0.029 0.000 0.967 34 T CB 1.100 69.978 68.868 0.016 0.000 0.960 34 T HN 0.757 nan 8.240 nan 0.000 0.441 35 c N 2.507 121.103 118.600 -0.007 0.000 3.491 35 c HA 0.740 5.310 4.570 -0.000 0.000 0.298 35 c C 0.921 174.924 174.090 -0.146 0.000 1.424 35 c CA -0.484 55.818 56.329 -0.045 0.000 1.772 35 c CB -1.011 41.523 42.510 0.041 0.000 2.447 35 c HN 0.945 nan 8.230 nan 0.000 0.670 36 A N 1.607 124.333 122.820 -0.157 0.000 2.459 36 A HA 0.685 5.005 4.320 -0.000 0.000 0.296 36 A C -1.959 175.426 177.584 -0.332 0.000 1.039 36 A CA -0.688 51.202 52.037 -0.246 0.000 0.698 36 A CB 1.026 19.921 19.000 -0.174 0.000 1.261 36 A HN 0.071 nan 8.150 nan 0.000 0.405 37 P HA 0.114 nan 4.420 nan 0.000 0.229 37 P C 0.701 177.844 177.300 -0.262 0.000 1.160 37 P CA 1.257 64.046 63.100 -0.519 0.000 0.777 37 P CB 0.502 31.852 31.700 -0.582 0.000 0.814 38 G N 0.551 109.237 108.800 -0.189 0.000 2.690 38 G HA2 0.496 4.456 3.960 -0.000 0.000 0.291 38 G HA3 0.496 4.456 3.960 -0.000 0.000 0.291 38 G C -3.298 171.557 174.900 -0.075 0.000 1.403 38 G CA -1.445 43.587 45.100 -0.113 0.000 0.864 38 G HN -0.238 nan 8.290 nan 0.000 0.480 39 P HA 0.271 nan 4.420 nan 0.000 0.271 39 P C -0.230 177.060 177.300 -0.017 0.000 1.233 39 P CA 0.221 63.305 63.100 -0.026 0.000 0.764 39 P CB 1.244 32.932 31.700 -0.020 0.000 0.825 40 S N 1.976 117.672 115.700 -0.008 0.000 2.672 40 S HA 0.881 5.351 4.470 -0.000 0.000 0.271 40 S C -0.329 174.283 174.600 0.019 0.000 1.171 40 S CA -0.047 58.157 58.200 0.006 0.000 0.817 40 S CB 1.434 64.634 63.200 -0.000 0.000 1.150 40 S HN 0.816 nan 8.310 nan 0.000 0.478 41 G N -0.031 108.787 108.800 0.030 0.000 2.371 41 G HA2 0.244 4.204 3.960 -0.000 0.000 0.663 41 G HA3 0.244 4.204 3.960 -0.000 0.000 0.663 41 G C 0.391 175.325 174.900 0.055 0.000 1.311 41 G CA 0.637 45.761 45.100 0.040 0.000 0.985 41 G HN 1.939 nan 8.290 nan 0.000 0.566 42 T N -2.105 112.479 114.554 0.050 0.000 3.072 42 T HA 0.030 4.380 4.350 -0.000 0.000 0.266 42 T C 1.093 175.829 174.700 0.061 0.000 1.127 42 T CA 1.428 63.554 62.100 0.044 0.000 1.107 42 T CB -0.242 68.640 68.868 0.024 0.000 0.910 42 T HN 0.888 nan 8.240 nan 0.000 0.513 43 H N 3.236 122.289 119.070 -0.029 0.000 3.094 43 H HA 0.062 4.618 4.556 -0.000 0.000 0.320 43 H C -1.656 173.685 175.328 0.023 0.000 1.000 43 H CA -1.307 54.724 56.048 -0.028 0.000 1.413 43 H CB 1.198 30.927 29.762 -0.056 0.000 1.405 43 H HN 0.046 nan 8.280 nan 0.000 0.586 44 P HA -0.063 nan 4.420 nan 0.000 0.218 44 P C -0.372 177.027 177.300 0.166 0.000 1.148 44 P CA 1.706 64.832 63.100 0.044 0.000 0.822 44 P CB 0.439 32.123 31.700 -0.027 0.000 0.784 45 A N -1.550 121.519 122.820 0.415 0.000 3.258 45 A HA 0.656 4.976 4.320 -0.000 0.000 0.318 45 A C 1.364 179.063 177.584 0.191 0.000 0.990 45 A CA 0.091 52.303 52.037 0.290 0.000 0.885 45 A CB -0.188 18.945 19.000 0.222 0.000 1.090 45 A HN 0.053 nan 8.150 nan 0.000 0.479 46 A N 0.718 123.616 122.820 0.129 0.000 1.892 46 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 46 A C 2.240 179.785 177.584 -0.066 0.000 1.188 46 A CA 2.579 54.590 52.037 -0.042 0.000 0.631 46 A CB -1.054 17.956 19.000 0.016 0.000 0.822 46 A HN 1.182 nan 8.150 nan 0.000 0.447 47 G N -0.563 108.228 108.800 -0.014 0.000 2.511 47 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 47 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 47 G C 1.866 176.751 174.900 -0.025 0.000 1.218 47 G CA 1.613 46.704 45.100 -0.015 0.000 0.788 47 G HN 0.566 nan 8.290 nan 0.000 0.560 48 S N 1.544 117.234 115.700 -0.016 0.000 2.370 48 S HA -0.043 4.427 4.470 -0.000 0.000 0.226 48 S C 2.750 177.312 174.600 -0.063 0.000 1.033 48 S CA 1.402 59.588 58.200 -0.023 0.000 1.011 48 S CB -0.597 62.604 63.200 0.002 0.000 0.852 48 S HN 0.655 nan 8.310 nan 0.000 0.457 49 A N 1.230 123.977 122.820 -0.120 0.000 1.873 49 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 49 A C 2.482 179.969 177.584 -0.162 0.000 1.193 49 A CA 1.782 53.681 52.037 -0.229 0.000 0.629 49 A CB -1.560 17.063 19.000 -0.627 0.000 0.826 49 A HN 0.607 nan 8.150 nan 0.000 0.447 50 c N -1.099 117.443 118.600 -0.097 0.000 2.401 50 c HA -0.077 4.493 4.570 -0.000 0.000 0.276 50 c C 3.323 177.449 174.090 0.060 0.000 1.233 50 c CA 1.065 57.421 56.329 0.045 0.000 1.753 50 c CB -1.469 41.075 42.510 0.056 0.000 2.029 50 c HN 0.704 nan 8.230 nan 0.000 0.478 51 A N 0.126 122.948 122.820 0.003 0.000 1.969 51 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 51 A C 1.740 179.305 177.584 -0.032 0.000 1.169 51 A CA 2.041 54.080 52.037 0.004 0.000 0.635 51 A CB -0.495 18.501 19.000 -0.008 0.000 0.810 51 A HN 0.540 nan 8.150 nan 0.000 0.445 52 D N 0.059 120.410 120.400 -0.083 0.000 2.117 52 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 52 D C 1.937 178.126 176.300 -0.185 0.000 0.982 52 D CA 0.978 54.900 54.000 -0.131 0.000 0.828 52 D CB -0.262 40.432 40.800 -0.177 0.000 0.967 52 D HN 0.440 nan 8.370 nan 0.000 0.464 53 L N 0.460 121.529 121.223 -0.255 0.000 2.027 53 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 53 L C 2.518 179.207 176.870 -0.302 0.000 1.074 53 L CA 1.132 55.682 54.840 -0.483 0.000 0.745 53 L CB -0.495 41.008 42.059 -0.926 0.000 0.898 53 L HN -0.024 nan 8.230 nan 0.000 0.433 54 A N 0.291 123.130 122.820 0.033 0.000 1.873 54 A HA -0.271 4.048 4.320 -0.000 0.000 0.218 54 A C 2.546 180.178 177.584 0.080 0.000 1.193 54 A CA 2.121 54.298 52.037 0.235 0.000 0.629 54 A CB -0.962 18.174 19.000 0.226 0.000 0.826 54 A HN 0.418 nan 8.150 nan 0.000 0.447 55 A N -1.204 121.624 122.820 0.013 0.000 1.948 55 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 55 A C 2.138 179.707 177.584 -0.026 0.000 1.177 55 A CA 1.940 53.973 52.037 -0.006 0.000 0.636 55 A CB -0.860 18.125 19.000 -0.024 0.000 0.815 55 A HN 0.707 nan 8.150 nan 0.000 0.449 56 V N -0.669 119.200 119.914 -0.075 0.000 3.623 56 V HA 0.330 4.450 4.120 -0.000 0.000 0.271 56 V C 1.446 177.488 176.094 -0.086 0.000 1.248 56 V CA 1.096 63.342 62.300 -0.090 0.000 1.156 56 V CB -0.772 30.969 31.823 -0.137 0.000 0.870 56 V HN 1.246 nan 8.190 nan 0.000 0.453 57 G N -0.003 108.773 108.800 -0.040 0.000 2.176 57 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.252 57 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.252 57 G C 1.146 176.019 174.900 -0.046 0.000 1.024 57 G CA 0.449 45.572 45.100 0.039 0.000 0.755 57 G HN 1.706 nan 8.290 nan 0.000 0.507 58 G N -0.804 107.744 108.800 -0.420 0.000 2.184 58 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.264 58 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.264 58 G C 0.308 174.885 174.900 -0.539 0.000 0.975 58 G CA 1.011 45.477 45.100 -1.056 0.000 0.642 58 G HN 1.385 nan 8.290 nan 0.000 0.536 59 D N 1.317 121.532 120.400 -0.309 0.000 2.435 59 D HA 0.346 4.986 4.640 -0.000 0.000 0.230 59 D C 1.896 178.029 176.300 -0.279 0.000 1.215 59 D CA -0.650 53.213 54.000 -0.229 0.000 0.947 59 D CB 0.047 40.774 40.800 -0.121 0.000 1.048 59 D HN -0.032 nan 8.370 nan 0.000 0.512 60 L N 3.633 124.611 121.223 -0.408 0.000 2.021 60 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 60 L C 1.787 178.486 176.870 -0.285 0.000 1.074 60 L CA 1.582 56.140 54.840 -0.470 0.000 0.760 60 L CB -1.179 40.247 42.059 -1.055 0.000 0.889 60 L HN 0.558 nan 8.230 nan 0.000 0.433 61 N N -0.970 117.567 118.700 -0.272 0.000 2.430 61 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 61 N C 1.300 176.829 175.510 0.032 0.000 1.032 61 N CA 0.750 53.809 53.050 0.015 0.000 0.893 61 N CB 0.092 38.630 38.487 0.084 0.000 0.957 61 N HN 0.361 nan 8.380 nan 0.000 0.442 62 A N 0.109 122.916 122.820 -0.022 0.000 2.345 62 A HA 0.213 4.533 4.320 -0.000 0.000 0.225 62 A C 0.428 178.020 177.584 0.013 0.000 1.243 62 A CA -0.300 51.738 52.037 0.001 0.000 0.875 62 A CB 0.218 19.204 19.000 -0.024 0.000 0.929 62 A HN 0.120 nan 8.150 nan 0.000 0.502 63 L N 2.448 123.683 121.223 0.020 0.000 2.477 63 L HA 0.143 4.482 4.340 -0.000 0.000 0.272 63 L C 0.873 177.832 176.870 0.149 0.000 1.157 63 L CA -0.244 54.614 54.840 0.031 0.000 0.889 63 L CB 0.850 42.900 42.059 -0.016 0.000 1.158 63 L HN 0.423 nan 8.230 nan 0.000 0.473 64 T N 0.694 115.305 114.554 0.095 0.000 2.882 64 T HA 0.368 4.718 4.350 -0.000 0.000 0.287 64 T C -0.005 174.738 174.700 0.071 0.000 1.014 64 T CA -0.962 61.203 62.100 0.109 0.000 1.049 64 T CB 1.387 70.282 68.868 0.044 0.000 1.001 64 T HN 0.387 nan 8.240 nan 0.000 0.525 65 R N 1.123 121.619 120.500 -0.007 0.000 2.202 65 R HA 0.479 4.819 4.340 -0.000 0.000 0.334 65 R C 0.639 176.878 176.300 -0.102 0.000 1.036 65 R CA -0.453 55.518 56.100 -0.215 0.000 0.878 65 R CB -0.078 30.036 30.300 -0.310 0.000 1.067 65 R HN 0.959 nan 8.270 nan 0.000 0.457 66 G N 4.328 113.072 108.800 -0.095 0.000 2.272 66 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.274 66 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.274 66 G C 0.428 175.302 174.900 -0.044 0.000 1.136 66 G CA -0.333 44.735 45.100 -0.054 0.000 1.098 66 G HN 0.786 nan 8.290 nan 0.000 0.425 67 E N 2.249 122.432 120.200 -0.028 0.000 2.136 67 E HA -0.249 4.100 4.350 -0.000 0.000 0.202 67 E C 2.058 178.649 176.600 -0.016 0.000 1.019 67 E CA 1.998 58.387 56.400 -0.018 0.000 0.819 67 E CB 0.083 29.778 29.700 -0.009 0.000 0.739 67 E HN 0.916 nan 8.360 nan 0.000 0.458 68 D N -0.527 119.864 120.400 -0.016 0.000 2.234 68 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 68 D C 0.852 177.144 176.300 -0.015 0.000 0.962 68 D CA 0.070 54.063 54.000 -0.013 0.000 0.855 68 D CB 0.085 40.879 40.800 -0.010 0.000 0.951 68 D HN -0.115 nan 8.370 nan 0.000 0.500 69 V N 0.974 120.874 119.914 -0.022 0.000 2.509 69 V HA 0.095 4.215 4.120 -0.000 0.000 0.297 69 V C -0.420 175.663 176.094 -0.019 0.000 1.014 69 V CA 0.357 62.643 62.300 -0.024 0.000 1.127 69 V CB 0.049 31.850 31.823 -0.036 0.000 0.925 69 V HN 0.228 nan 8.190 nan 0.000 0.480 70 M N 7.115 126.708 119.600 -0.012 0.000 2.243 70 M HA 0.503 4.983 4.480 -0.000 0.000 0.324 70 M C -0.604 175.694 176.300 -0.003 0.000 1.031 70 M CA 0.011 55.308 55.300 -0.005 0.000 0.949 70 M CB 1.328 33.926 32.600 -0.003 0.000 1.615 70 M HN 0.367 nan 8.290 nan 0.000 0.430 71 c N 2.806 121.408 118.600 0.004 0.000 2.507 71 c HA 0.851 5.421 4.570 -0.000 0.000 0.319 71 c C -1.992 172.107 174.090 0.015 0.000 1.208 71 c CA -0.989 55.344 56.329 0.008 0.000 1.619 71 c CB 1.808 44.327 42.510 0.016 0.000 2.230 71 c HN 0.677 nan 8.230 nan 0.000 0.492 72 P HA 0.207 nan 4.420 nan 0.000 0.271 72 P C -0.158 177.159 177.300 0.028 0.000 1.218 72 P CA -0.019 63.091 63.100 0.017 0.000 0.780 72 P CB 0.351 32.057 31.700 0.011 0.000 0.901 73 M N 2.145 121.765 119.600 0.033 0.000 3.706 73 M HA 0.112 4.592 4.480 -0.000 0.000 0.204 73 M C -0.521 175.816 176.300 0.062 0.000 1.455 73 M CA -0.053 55.276 55.300 0.049 0.000 1.659 73 M CB -1.156 31.469 32.600 0.042 0.000 1.076 73 M HN 0.029 nan 8.290 nan 0.000 0.577 74 V N 0.845 120.796 119.914 0.061 0.000 2.837 74 V HA 0.225 4.345 4.120 -0.000 0.000 0.310 74 V C -0.660 175.504 176.094 0.117 0.000 1.059 74 V CA -0.663 61.678 62.300 0.068 0.000 1.004 74 V CB 1.930 33.769 31.823 0.027 0.000 1.045 74 V HN 0.501 nan 8.190 nan 0.000 0.465 75 Y N 2.589 122.896 120.300 0.012 0.000 2.805 75 Y HA 0.538 5.088 4.550 -0.000 0.000 0.339 75 Y C -0.566 175.340 175.900 0.010 0.000 1.012 75 Y CA -0.907 57.201 58.100 0.014 0.000 1.262 75 Y CB 0.750 39.215 38.460 0.009 0.000 1.100 75 Y HN 0.672 nan 8.280 nan 0.000 0.559 76 D N 7.198 127.376 120.400 -0.369 0.000 2.400 76 D HA 0.357 4.997 4.640 -0.000 0.000 0.272 76 D C -2.947 173.150 176.300 -0.338 0.000 1.220 76 D CA -2.222 51.599 54.000 -0.299 0.000 0.897 76 D CB 1.322 42.045 40.800 -0.129 0.000 1.134 76 D HN 0.217 nan 8.370 nan 0.000 0.507 77 P HA 0.026 nan 4.420 nan 0.000 0.266 77 P C -0.860 176.352 177.300 -0.147 0.000 1.193 77 P CA -0.320 62.593 63.100 -0.312 0.000 0.770 77 P CB 0.966 32.473 31.700 -0.322 0.000 0.836 78 V N 4.288 124.164 119.914 -0.063 0.000 2.668 78 V HA 0.350 4.470 4.120 -0.000 0.000 0.304 78 V C -1.066 175.042 176.094 0.023 0.000 1.071 78 V CA -0.943 61.338 62.300 -0.032 0.000 0.894 78 V CB 1.796 33.592 31.823 -0.045 0.000 1.008 78 V HN 0.316 nan 8.190 nan 0.000 0.425 79 L N 7.223 128.439 121.223 -0.011 0.000 2.276 79 L HA 0.658 4.998 4.340 -0.000 0.000 0.286 79 L C -0.714 176.154 176.870 -0.003 0.000 1.061 79 L CA 0.128 54.960 54.840 -0.013 0.000 0.807 79 L CB 1.352 43.389 42.059 -0.037 0.000 1.177 79 L HN 0.708 nan 8.230 nan 0.000 0.429 80 L N 5.550 126.777 121.223 0.008 0.000 2.296 80 L HA 0.744 5.084 4.340 -0.000 0.000 0.286 80 L C -0.225 176.617 176.870 -0.048 0.000 1.023 80 L CA 0.181 55.005 54.840 -0.027 0.000 0.812 80 L CB 1.653 43.650 42.059 -0.104 0.000 1.223 80 L HN 0.833 nan 8.230 nan 0.000 0.421 81 T N 2.100 116.663 114.554 0.015 0.000 2.887 81 T HA 0.836 5.186 4.350 -0.000 0.000 0.288 81 T C -0.856 173.908 174.700 0.106 0.000 1.021 81 T CA -0.731 61.390 62.100 0.035 0.000 1.000 81 T CB 1.758 70.644 68.868 0.030 0.000 1.034 81 T HN 0.409 nan 8.240 nan 0.000 0.467 82 V N 2.591 122.599 119.914 0.157 0.000 2.612 82 V HA 0.544 4.664 4.120 -0.000 0.000 0.301 82 V C -1.229 174.953 176.094 0.147 0.000 1.059 82 V CA -0.783 61.621 62.300 0.174 0.000 0.886 82 V CB 1.841 33.812 31.823 0.247 0.000 1.007 82 V HN 1.042 nan 8.190 nan 0.000 0.426 83 D N 2.275 122.741 120.400 0.109 0.000 2.547 83 D HA 0.830 5.470 4.640 -0.000 0.000 0.231 83 D C 0.294 176.648 176.300 0.091 0.000 1.099 83 D CA 0.467 54.523 54.000 0.094 0.000 0.901 83 D CB 2.849 43.692 40.800 0.072 0.000 1.478 83 D HN 0.945 nan 8.370 nan 0.000 0.471 84 G N -0.571 108.281 108.800 0.088 0.000 2.255 84 G HA2 0.162 4.121 3.960 -0.000 0.000 0.216 84 G HA3 0.162 4.121 3.960 -0.000 0.000 0.216 84 G C -1.326 173.635 174.900 0.102 0.000 1.307 84 G CA -0.189 44.964 45.100 0.087 0.000 1.162 84 G HN 0.851 nan 8.290 nan 0.000 0.494 85 V N -3.552 116.430 119.914 0.113 0.000 2.588 85 V HA 0.834 4.954 4.120 -0.000 0.000 0.304 85 V C -0.593 175.611 176.094 0.184 0.000 1.042 85 V CA -0.739 61.630 62.300 0.116 0.000 0.877 85 V CB 2.014 33.867 31.823 0.049 0.000 0.996 85 V HN 1.283 nan 8.190 nan 0.000 0.425 86 W N 5.436 126.742 121.300 0.011 0.000 2.362 86 W HA 0.447 5.107 4.660 -0.000 0.000 0.316 86 W C 0.040 176.565 176.519 0.009 0.000 1.024 86 W CA -0.484 56.864 57.345 0.005 0.000 1.270 86 W CB 1.502 30.958 29.460 -0.006 0.000 1.273 86 W HN 1.030 nan 8.180 nan 0.000 0.424 87 Q N 3.880 123.310 119.800 -0.618 0.000 2.453 87 Q HA -0.228 4.112 4.340 -0.000 0.000 0.330 87 Q C 1.115 177.027 176.000 -0.146 0.000 1.417 87 Q CA 1.331 56.885 55.803 -0.415 0.000 0.902 87 Q CB -1.243 27.233 28.738 -0.437 0.000 1.154 87 Q HN 1.054 nan 8.270 nan 0.000 0.395 88 G N -0.226 108.515 108.800 -0.099 0.000 2.184 88 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.264 88 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.264 88 G C 0.045 174.944 174.900 -0.003 0.000 0.975 88 G CA 0.731 45.803 45.100 -0.047 0.000 0.642 88 G HN 0.359 nan 8.290 nan 0.000 0.536 89 K N 0.735 121.154 120.400 0.032 0.000 2.244 89 K HA 0.496 4.816 4.320 -0.000 0.000 0.260 89 K C 0.558 177.212 176.600 0.090 0.000 0.951 89 K CA -0.975 55.351 56.287 0.065 0.000 0.826 89 K CB 0.689 33.245 32.500 0.093 0.000 1.108 89 K HN 0.244 nan 8.250 nan 0.000 0.433 90 R N 1.867 122.409 120.500 0.069 0.000 2.489 90 R HA 0.146 4.486 4.340 -0.000 0.000 0.287 90 R C -0.404 175.951 176.300 0.091 0.000 1.053 90 R CA -0.294 55.850 56.100 0.073 0.000 1.036 90 R CB 0.767 31.098 30.300 0.053 0.000 0.966 90 R HN 0.244 nan 8.270 nan 0.000 0.432 91 V N 1.697 121.673 119.914 0.103 0.000 2.555 91 V HA 0.341 4.461 4.120 -0.000 0.000 0.302 91 V C -0.184 175.973 176.094 0.105 0.000 1.038 91 V CA -0.369 61.995 62.300 0.107 0.000 0.887 91 V CB 1.980 33.878 31.823 0.125 0.000 0.991 91 V HN 0.780 nan 8.190 nan 0.000 0.434 92 S N 3.796 119.568 115.700 0.121 0.000 2.446 92 S HA 0.498 4.968 4.470 -0.000 0.000 0.230 92 S C -1.699 173.010 174.600 0.182 0.000 1.051 92 S CA -0.420 57.854 58.200 0.123 0.000 1.113 92 S CB 0.321 63.570 63.200 0.083 0.000 1.184 92 S HN 0.680 nan 8.310 nan 0.000 0.435 93 Y N 3.272 123.587 120.300 0.026 0.000 2.545 93 Y HA 0.727 5.277 4.550 -0.000 0.000 0.348 93 Y C -1.009 174.892 175.900 0.001 0.000 1.002 93 Y CA -0.607 57.502 58.100 0.015 0.000 1.039 93 Y CB 1.440 39.918 38.460 0.030 0.000 1.271 93 Y HN 0.660 nan 8.280 nan 0.000 0.467 94 E N 5.226 125.112 120.200 -0.524 0.000 2.354 94 E HA 0.492 4.842 4.350 -0.000 0.000 0.283 94 E C -2.015 174.185 176.600 -0.666 0.000 0.938 94 E CA -1.194 54.939 56.400 -0.444 0.000 0.777 94 E CB 2.407 31.989 29.700 -0.197 0.000 1.222 94 E HN 0.743 nan 8.360 nan 0.000 0.423 95 R N 1.958 122.139 120.500 -0.532 0.000 2.626 95 R HA 0.454 4.794 4.340 -0.000 0.000 0.274 95 R C -1.365 174.704 176.300 -0.384 0.000 1.031 95 R CA -0.784 54.992 56.100 -0.539 0.000 0.898 95 R CB 2.379 32.264 30.300 -0.692 0.000 1.222 95 R HN 0.562 nan 8.270 nan 0.000 0.455 96 V N 1.282 120.963 119.914 -0.389 0.000 2.394 96 V HA 0.615 4.735 4.120 -0.000 0.000 0.282 96 V C -0.806 175.067 176.094 -0.368 0.000 1.031 96 V CA -0.524 61.636 62.300 -0.233 0.000 0.881 96 V CB 0.801 32.542 31.823 -0.137 0.000 0.982 96 V HN 0.511 nan 8.190 nan 0.000 0.451 97 F N 3.080 122.973 119.950 -0.096 0.000 2.440 97 F HA 0.529 5.055 4.527 -0.000 0.000 0.328 97 F C 1.833 177.599 175.800 -0.057 0.000 1.070 97 F CA 0.097 58.068 58.000 -0.047 0.000 1.011 97 F CB 2.235 41.218 39.000 -0.029 0.000 1.226 97 F HN 0.716 nan 8.300 nan 0.000 0.491 98 S N 0.528 116.324 115.700 0.160 0.000 2.423 98 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 98 S C -0.078 174.500 174.600 -0.037 0.000 1.014 98 S CA 1.048 59.283 58.200 0.058 0.000 0.965 98 S CB -0.960 62.334 63.200 0.158 0.000 0.785 98 S HN 0.827 nan 8.310 nan 0.000 0.495 99 N N -1.410 117.318 118.700 0.046 0.000 3.171 99 N HA 0.228 4.967 4.740 -0.000 0.000 0.239 99 N C -0.280 175.226 175.510 -0.006 0.000 1.275 99 N CA -0.674 52.368 53.050 -0.014 0.000 0.920 99 N CB 0.405 38.882 38.487 -0.017 0.000 1.554 99 N HN -0.120 nan 8.380 nan 0.000 0.504 100 E N -0.255 119.908 120.200 -0.061 0.000 2.114 100 E HA -0.315 4.035 4.350 -0.000 0.000 0.199 100 E C 1.272 177.814 176.600 -0.096 0.000 1.008 100 E CA 2.006 58.339 56.400 -0.110 0.000 0.810 100 E CB -0.198 29.428 29.700 -0.124 0.000 0.739 100 E HN 0.644 nan 8.360 nan 0.000 0.456 101 c N 1.048 119.617 118.600 -0.051 0.000 2.411 101 c HA -0.150 4.420 4.570 -0.000 0.000 0.279 101 c C 2.529 176.610 174.090 -0.016 0.000 1.288 101 c CA 1.164 57.472 56.329 -0.034 0.000 1.764 101 c CB -0.618 41.882 42.510 -0.016 0.000 1.974 101 c HN 0.356 nan 8.230 nan 0.000 0.498 102 E N 0.037 120.252 120.200 0.025 0.000 2.076 102 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 102 E C 2.213 178.878 176.600 0.107 0.000 0.979 102 E CA 1.364 57.835 56.400 0.118 0.000 0.807 102 E CB -0.460 29.387 29.700 0.245 0.000 0.761 102 E HN 0.717 nan 8.360 nan 0.000 0.454 103 M N 0.433 119.914 119.600 -0.199 0.000 2.065 103 M HA -0.205 4.275 4.480 -0.000 0.000 0.259 103 M C 0.906 177.057 176.300 -0.247 0.000 1.069 103 M CA 1.938 56.726 55.300 -0.854 0.000 1.110 103 M CB -0.183 31.879 32.600 -0.896 0.000 1.328 103 M HN 0.003 nan 8.290 nan 0.000 0.405 104 N N 0.776 119.396 118.700 -0.133 0.000 2.609 104 N HA 0.003 4.743 4.740 -0.000 0.000 0.190 104 N C 1.053 176.560 175.510 -0.004 0.000 1.157 104 N CA 1.078 54.108 53.050 -0.035 0.000 0.918 104 N CB -0.261 38.190 38.487 -0.061 0.000 0.978 104 N HN 0.488 nan 8.380 nan 0.000 0.448 105 A N -0.805 122.010 122.820 -0.007 0.000 2.267 105 A HA 0.118 4.438 4.320 -0.000 0.000 0.213 105 A C -0.171 177.357 177.584 -0.093 0.000 1.192 105 A CA -0.018 51.985 52.037 -0.056 0.000 0.851 105 A CB -0.174 18.769 19.000 -0.094 0.000 0.881 105 A HN 0.273 nan 8.150 nan 0.000 0.494 106 H N 0.012 119.125 119.070 0.072 0.000 2.690 106 H HA 0.478 5.034 4.556 -0.000 0.000 0.289 106 H C 0.719 176.019 175.328 -0.046 0.000 1.089 106 H CA 0.755 56.871 56.048 0.113 0.000 1.299 106 H CB 0.512 30.482 29.762 0.348 0.000 1.405 106 H HN 0.573 nan 8.280 nan 0.000 0.463 107 G N 1.835 110.639 108.800 0.007 0.000 3.137 107 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.686 107 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.686 107 G C 1.098 175.947 174.900 -0.085 0.000 0.988 107 G CA -0.035 45.005 45.100 -0.101 0.000 0.789 107 G HN 0.715 nan 8.290 nan 0.000 0.544 108 S N 1.116 116.778 115.700 -0.063 0.000 2.368 108 S HA -0.135 4.335 4.470 -0.000 0.000 0.226 108 S C 1.919 176.510 174.600 -0.014 0.000 1.044 108 S CA 2.344 60.523 58.200 -0.035 0.000 1.062 108 S CB -0.120 63.064 63.200 -0.027 0.000 0.931 108 S HN 1.594 nan 8.310 nan 0.000 0.440 109 S N -0.381 115.309 115.700 -0.017 0.000 2.817 109 S HA 0.341 4.811 4.470 -0.000 0.000 0.262 109 S C 1.375 176.057 174.600 0.138 0.000 1.051 109 S CA 0.183 58.424 58.200 0.069 0.000 1.185 109 S CB 0.694 63.950 63.200 0.095 0.000 1.152 109 S HN 0.353 nan 8.310 nan 0.000 0.653 110 V N 1.070 120.946 119.914 -0.065 0.000 2.233 110 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 110 V C 1.621 177.902 176.094 0.312 0.000 1.050 110 V CA 1.978 64.201 62.300 -0.129 0.000 1.010 110 V CB -0.778 30.623 31.823 -0.703 0.000 0.637 110 V HN 0.491 nan 8.190 nan 0.000 0.444 111 F N 0.609 120.727 119.950 0.279 0.000 2.765 111 F HA 0.507 5.034 4.527 -0.000 0.000 0.302 111 F C 1.542 177.442 175.800 0.167 0.000 1.111 111 F CA -0.534 57.655 58.000 0.315 0.000 1.359 111 F CB -1.090 37.948 39.000 0.064 0.000 1.097 111 F HN 0.076 nan 8.300 nan 0.000 0.577 112 A N 1.751 124.747 122.820 0.293 0.000 2.990 112 A HA 0.460 4.780 4.320 -0.000 0.000 0.282 112 A C -0.407 177.235 177.584 0.097 0.000 1.688 112 A CA -0.129 51.968 52.037 0.100 0.000 1.391 112 A CB -1.733 17.309 19.000 0.070 0.000 1.112 112 A HN 0.287 nan 8.150 nan 0.000 0.588 113 F N 0.000 119.900 119.950 -0.084 0.000 2.286 113 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 113 F CA 0.000 57.898 58.000 -0.171 0.000 1.383 113 F CB 0.000 38.805 39.000 -0.326 0.000 1.145 113 F HN 0.000 nan 8.300 nan 0.000 0.574