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 1xct_1_M DATA FIRST_RESID 12 DATA SEQUENCE KTPEEPKEEV TIKVNLIFAD GKIQTAEFKG TFEEATAEAY RYAALHAKVN DATA SEQUENCE GEWTADLEDG GNHMNIKFAG K 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 12 K HA 0.000 nan 4.320 nan 0.000 0.000 12 K C 0.000 176.599 176.600 -0.002 0.000 0.000 12 K CA 0.000 56.287 56.287 -0.001 0.000 0.000 12 K CB 0.000 32.502 32.500 0.003 0.000 0.000 13 T N 3.286 117.838 114.554 -0.004 0.000 2.792 13 T HA 0.038 4.388 4.350 -0.000 0.000 0.286 13 T C -1.616 173.084 174.700 -0.001 0.000 0.970 13 T CA -0.513 61.584 62.100 -0.004 0.000 1.187 13 T CB 0.101 68.965 68.868 -0.006 0.000 0.915 13 T HN 0.322 nan 8.240 nan 0.000 0.529 14 P HA -0.166 nan 4.420 nan 0.000 0.214 14 P C 0.221 177.522 177.300 0.002 0.000 1.164 14 P CA 1.386 64.487 63.100 0.001 0.000 0.942 14 P CB 0.180 31.880 31.700 -0.000 0.000 0.791 15 E N -1.776 118.424 120.200 0.001 0.000 2.354 15 E HA 0.550 4.900 4.350 -0.000 0.000 0.283 15 E C -1.123 175.477 176.600 0.001 0.000 0.938 15 E CA -0.906 55.495 56.400 0.001 0.000 0.777 15 E CB 1.898 31.599 29.700 0.002 0.000 1.222 15 E HN 0.019 nan 8.360 nan 0.000 0.423 16 E N 3.036 123.237 120.200 0.001 0.000 3.575 16 E HA 0.109 4.459 4.350 -0.000 0.000 0.390 16 E C -2.567 174.034 176.600 0.002 0.000 1.009 16 E CA -0.854 55.547 56.400 0.000 0.000 0.750 16 E CB 0.829 30.528 29.700 -0.002 0.000 1.339 16 E HN 0.701 nan 8.360 nan 0.000 0.475 17 P HA 0.342 nan 4.420 nan 0.000 0.307 17 P C -1.001 176.301 177.300 0.004 0.000 1.306 17 P CA -0.342 62.760 63.100 0.004 0.000 0.742 17 P CB 0.547 32.250 31.700 0.005 0.000 1.349 18 K N -1.825 118.579 120.400 0.006 0.000 5.315 18 K HA -0.117 4.203 4.320 -0.000 0.000 0.726 18 K C -0.274 176.332 176.600 0.008 0.000 2.389 18 K CA 0.799 57.090 56.287 0.007 0.000 1.829 18 K CB -0.690 31.812 32.500 0.004 0.000 2.922 18 K HN 0.816 nan 8.250 nan 0.000 0.140 19 E N 2.665 122.873 120.200 0.012 0.000 2.160 19 E HA 0.003 4.353 4.350 -0.000 0.000 0.286 19 E C 0.024 176.638 176.600 0.024 0.000 1.074 19 E CA 1.337 57.746 56.400 0.016 0.000 2.170 19 E CB -0.938 28.772 29.700 0.017 0.000 2.585 19 E HN 0.716 nan 8.360 nan 0.000 1.154 20 E N -1.380 118.839 120.200 0.031 0.000 2.001 20 E HA 0.210 4.560 4.350 -0.000 0.000 0.272 20 E C -1.472 175.161 176.600 0.055 0.000 1.061 20 E CA 0.949 57.374 56.400 0.041 0.000 1.976 20 E CB 0.067 29.796 29.700 0.047 0.000 3.203 20 E HN 0.185 nan 8.360 nan 0.000 1.063 21 V N 1.801 121.758 119.914 0.072 0.000 2.733 21 V HA 0.630 4.750 4.120 -0.000 0.000 0.306 21 V C -0.793 175.359 176.094 0.096 0.000 1.084 21 V CA -0.259 62.097 62.300 0.094 0.000 0.905 21 V CB 1.692 33.606 31.823 0.153 0.000 1.010 21 V HN 0.508 nan 8.190 nan 0.000 0.424 22 T N 2.237 116.844 114.554 0.089 0.000 2.797 22 T HA 0.841 5.191 4.350 -0.000 0.000 0.279 22 T C -0.931 173.833 174.700 0.106 0.000 0.991 22 T CA -0.551 61.600 62.100 0.086 0.000 0.979 22 T CB 1.475 70.377 68.868 0.058 0.000 0.943 22 T HN 0.237 nan 8.240 nan 0.000 0.444 23 I N 3.663 124.309 120.570 0.127 0.000 2.410 23 I HA 0.337 4.507 4.170 -0.000 0.000 0.286 23 I C -0.037 176.133 176.117 0.088 0.000 1.009 23 I CA -0.911 60.460 61.300 0.119 0.000 1.111 23 I CB 1.824 39.898 38.000 0.123 0.000 1.262 23 I HN 0.548 nan 8.210 nan 0.000 0.443 24 K N 5.927 126.329 120.400 0.004 0.000 2.322 24 K HA 0.597 4.917 4.320 -0.000 0.000 0.283 24 K C -0.619 175.789 176.600 -0.320 0.000 1.042 24 K CA -0.457 55.765 56.287 -0.107 0.000 0.958 24 K CB 1.396 33.872 32.500 -0.040 0.000 0.984 24 K HN 0.279 nan 8.250 nan 0.000 0.473 25 V N 2.817 122.628 119.914 -0.173 0.000 2.686 25 V HA 0.263 4.383 4.120 -0.000 0.000 0.306 25 V C -0.485 175.583 176.094 -0.043 0.000 1.065 25 V CA -0.993 61.234 62.300 -0.122 0.000 0.894 25 V CB 1.887 33.798 31.823 0.147 0.000 1.004 25 V HN 0.737 nan 8.190 nan 0.000 0.424 26 N N 4.410 123.096 118.700 -0.022 0.000 2.424 26 N HA 0.578 5.318 4.740 -0.000 0.000 0.271 26 N C -1.037 174.540 175.510 0.113 0.000 0.985 26 N CA -0.670 52.431 53.050 0.085 0.000 0.921 26 N CB 1.764 40.343 38.487 0.152 0.000 1.149 26 N HN 0.528 nan 8.380 nan 0.000 0.492 27 L N 4.266 125.569 121.223 0.132 0.000 2.353 27 L HA 0.377 4.717 4.340 -0.000 0.000 0.269 27 L C -0.355 176.544 176.870 0.049 0.000 1.085 27 L CA -0.626 54.268 54.840 0.091 0.000 0.938 27 L CB 0.168 42.245 42.059 0.029 0.000 1.312 27 L HN 0.458 nan 8.230 nan 0.000 0.429 28 I N 2.720 123.366 120.570 0.128 0.000 2.311 28 I HA 0.149 4.319 4.170 -0.000 0.000 0.297 28 I C 0.374 176.589 176.117 0.164 0.000 1.131 28 I CA 0.059 61.459 61.300 0.166 0.000 1.289 28 I CB -0.807 37.285 38.000 0.153 0.000 1.446 28 I HN 0.240 nan 8.210 nan 0.000 0.524 29 F N 3.283 123.314 119.950 0.135 0.000 2.406 29 F HA 0.338 4.865 4.527 -0.000 0.000 0.327 29 F C 1.669 177.534 175.800 0.110 0.000 1.153 29 F CA -0.127 57.925 58.000 0.088 0.000 1.218 29 F CB 0.630 39.605 39.000 -0.041 0.000 1.215 29 F HN 0.522 nan 8.300 nan 0.000 0.570 30 A N 1.013 124.007 122.820 0.291 0.000 1.873 30 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 30 A C 1.832 179.501 177.584 0.142 0.000 1.186 30 A CA 1.635 53.782 52.037 0.184 0.000 0.616 30 A CB -1.128 17.963 19.000 0.152 0.000 0.823 30 A HN 0.857 nan 8.150 nan 0.000 0.442 31 D N -1.856 118.625 120.400 0.135 0.000 2.322 31 D HA 0.131 4.771 4.640 -0.000 0.000 0.210 31 D C 1.221 177.564 176.300 0.071 0.000 0.983 31 D CA 1.894 55.940 54.000 0.077 0.000 0.902 31 D CB -0.455 40.368 40.800 0.038 0.000 0.905 31 D HN 0.888 nan 8.370 nan 0.000 0.483 32 G N -1.054 107.810 108.800 0.107 0.000 2.421 32 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.188 32 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.188 32 G C 0.190 175.154 174.900 0.107 0.000 1.001 32 G CA -0.146 45.008 45.100 0.091 0.000 0.693 32 G HN 0.427 nan 8.290 nan 0.000 0.479 33 K N 0.297 120.765 120.400 0.113 0.000 2.230 33 K HA 0.618 4.938 4.320 -0.000 0.000 0.253 33 K C -0.158 176.601 176.600 0.265 0.000 1.008 33 K CA 0.490 56.842 56.287 0.108 0.000 0.910 33 K CB 1.414 33.870 32.500 -0.074 0.000 0.994 33 K HN 0.573 nan 8.250 nan 0.000 0.495 34 I N 0.506 121.209 120.570 0.221 0.000 2.622 34 I HA 0.082 4.252 4.170 -0.000 0.000 0.283 34 I C -1.293 174.940 176.117 0.194 0.000 1.202 34 I CA -0.368 61.085 61.300 0.254 0.000 1.075 34 I CB 1.197 39.299 38.000 0.169 0.000 1.274 34 I HN 0.610 nan 8.210 nan 0.000 0.450 35 Q N 4.211 124.165 119.800 0.256 0.000 2.193 35 Q HA 0.622 4.962 4.340 -0.000 0.000 0.246 35 Q C -0.721 175.358 176.000 0.131 0.000 0.959 35 Q CA -0.798 55.104 55.803 0.164 0.000 0.904 35 Q CB 2.223 31.072 28.738 0.186 0.000 1.238 35 Q HN 0.608 nan 8.270 nan 0.000 0.469 36 T N 0.190 114.789 114.554 0.076 0.000 2.887 36 T HA 0.786 5.136 4.350 -0.000 0.000 0.288 36 T C -1.130 173.572 174.700 0.003 0.000 1.021 36 T CA -0.687 61.444 62.100 0.051 0.000 1.000 36 T CB 1.672 70.563 68.868 0.039 0.000 1.034 36 T HN 0.689 nan 8.240 nan 0.000 0.467 37 A N 1.889 124.697 122.820 -0.020 0.000 2.593 37 A HA 0.842 5.162 4.320 -0.000 0.000 0.290 37 A C -1.506 175.987 177.584 -0.152 0.000 1.126 37 A CA -0.875 51.071 52.037 -0.150 0.000 0.695 37 A CB 1.588 20.454 19.000 -0.223 0.000 1.290 37 A HN 0.749 nan 8.150 nan 0.000 0.414 38 E N -0.386 119.612 120.200 -0.335 0.000 2.314 38 E HA 0.632 4.982 4.350 -0.000 0.000 0.272 38 E C -1.932 174.414 176.600 -0.422 0.000 0.884 38 E CA -0.271 56.013 56.400 -0.193 0.000 0.753 38 E CB 2.179 31.811 29.700 -0.114 0.000 1.213 38 E HN 0.436 nan 8.360 nan 0.000 0.432 39 F N 1.035 120.937 119.950 -0.081 0.000 2.577 39 F HA 0.567 5.094 4.527 -0.000 0.000 0.318 39 F C 0.181 175.959 175.800 -0.037 0.000 1.065 39 F CA -0.712 57.243 58.000 -0.076 0.000 0.929 39 F CB 1.842 40.800 39.000 -0.072 0.000 1.237 39 F HN 0.094 nan 8.300 nan 0.000 0.468 40 K N 0.491 120.976 120.400 0.141 0.000 2.495 40 K HA 0.855 5.175 4.320 -0.000 0.000 0.268 40 K C -0.497 176.148 176.600 0.076 0.000 1.008 40 K CA -1.066 55.275 56.287 0.090 0.000 0.882 40 K CB 2.962 35.486 32.500 0.041 0.000 1.443 40 K HN 0.886 nan 8.250 nan 0.000 0.447 41 G N -0.003 108.835 108.800 0.065 0.000 2.293 41 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.282 41 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.282 41 G C -0.810 174.129 174.900 0.065 0.000 1.299 41 G CA -0.498 44.633 45.100 0.052 0.000 1.018 41 G HN 0.672 nan 8.290 nan 0.000 0.478 42 T N -1.339 113.249 114.554 0.056 0.000 2.898 42 T HA 0.398 4.748 4.350 -0.000 0.000 0.301 42 T C 1.358 176.128 174.700 0.117 0.000 1.049 42 T CA 0.764 62.913 62.100 0.083 0.000 1.095 42 T CB 0.917 69.821 68.868 0.059 0.000 0.976 42 T HN 1.498 nan 8.240 nan 0.000 0.539 43 F N 1.698 121.652 119.950 0.007 0.000 2.141 43 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 43 F C 1.722 177.517 175.800 -0.008 0.000 1.079 43 F CA 1.932 59.934 58.000 0.004 0.000 1.264 43 F CB -0.671 38.331 39.000 0.003 0.000 1.011 43 F HN 0.687 nan 8.300 nan 0.000 0.487 44 E N 0.640 120.743 120.200 -0.162 0.000 1.997 44 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 44 E C 2.088 178.564 176.600 -0.206 0.000 0.990 44 E CA 1.491 57.727 56.400 -0.273 0.000 0.845 44 E CB -0.864 28.760 29.700 -0.127 0.000 0.795 44 E HN 0.457 nan 8.360 nan 0.000 0.479 45 E N 0.633 120.777 120.200 -0.093 0.000 2.242 45 E HA -0.395 3.955 4.350 -0.000 0.000 0.247 45 E C 1.943 178.510 176.600 -0.055 0.000 1.056 45 E CA 1.767 58.136 56.400 -0.051 0.000 0.999 45 E CB -0.593 29.105 29.700 -0.003 0.000 0.891 45 E HN 0.289 nan 8.360 nan 0.000 0.512 46 A N 0.735 123.545 122.820 -0.016 0.000 1.882 46 A HA -0.334 3.986 4.320 -0.000 0.000 0.220 46 A C 2.479 179.997 177.584 -0.110 0.000 1.253 46 A CA 3.067 55.112 52.037 0.013 0.000 0.664 46 A CB -1.533 17.512 19.000 0.075 0.000 0.838 46 A HN 0.392 nan 8.150 nan 0.000 0.460 47 T N 0.098 114.549 114.554 -0.172 0.000 2.624 47 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 47 T C 2.181 176.790 174.700 -0.151 0.000 1.041 47 T CA 2.395 64.371 62.100 -0.207 0.000 1.159 47 T CB -0.669 67.909 68.868 -0.483 0.000 0.863 47 T HN 0.731 nan 8.240 nan 0.000 0.434 48 A N 1.538 124.231 122.820 -0.212 0.000 1.858 48 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 48 A C 2.198 179.749 177.584 -0.055 0.000 1.190 48 A CA 1.786 53.728 52.037 -0.159 0.000 0.617 48 A CB -0.659 18.252 19.000 -0.148 0.000 0.827 48 A HN 0.623 nan 8.150 nan 0.000 0.443 49 E N 0.002 120.164 120.200 -0.065 0.000 2.097 49 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 49 E C 2.294 178.769 176.600 -0.207 0.000 1.000 49 E CA 0.999 57.392 56.400 -0.012 0.000 0.804 49 E CB -0.407 29.364 29.700 0.117 0.000 0.740 49 E HN 0.626 nan 8.360 nan 0.000 0.454 50 A N 1.214 123.693 122.820 -0.568 0.000 1.849 50 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 50 A C 1.988 179.320 177.584 -0.420 0.000 1.202 50 A CA 1.779 53.238 52.037 -0.963 0.000 0.629 50 A CB -1.139 17.460 19.000 -0.668 0.000 0.834 50 A HN 0.254 nan 8.150 nan 0.000 0.447 51 Y N 0.236 120.321 120.300 -0.358 0.000 2.114 51 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 51 Y C 2.756 178.578 175.900 -0.130 0.000 1.165 51 Y CA 1.812 59.775 58.100 -0.229 0.000 1.148 51 Y CB -0.442 38.008 38.460 -0.017 0.000 0.972 51 Y HN 0.218 nan 8.280 nan 0.000 0.504 52 R N -0.737 119.836 120.500 0.121 0.000 2.103 52 R HA -0.262 4.078 4.340 -0.000 0.000 0.234 52 R C 2.129 178.516 176.300 0.144 0.000 1.132 52 R CA 1.999 58.178 56.100 0.133 0.000 0.925 52 R CB -1.771 28.604 30.300 0.125 0.000 0.842 52 R HN 0.403 nan 8.270 nan 0.000 0.430 53 Y N 1.496 121.802 120.300 0.009 0.000 2.081 53 Y HA -0.295 4.255 4.550 -0.000 0.000 0.280 53 Y C 2.456 178.363 175.900 0.011 0.000 1.163 53 Y CA 1.496 59.640 58.100 0.073 0.000 1.135 53 Y CB -0.882 37.712 38.460 0.222 0.000 0.970 53 Y HN 0.202 nan 8.280 nan 0.000 0.498 54 A N 0.149 122.850 122.820 -0.198 0.000 1.881 54 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 54 A C 2.466 179.768 177.584 -0.471 0.000 1.215 54 A CA 3.168 54.806 52.037 -0.664 0.000 0.648 54 A CB -1.649 16.304 19.000 -1.745 0.000 0.832 54 A HN 0.637 nan 8.150 nan 0.000 0.455 55 A N -1.303 121.447 122.820 -0.117 0.000 1.855 55 A HA 0.213 4.533 4.320 -0.000 0.000 0.213 55 A C 1.677 179.357 177.584 0.161 0.000 1.195 55 A CA 1.259 53.476 52.037 0.300 0.000 0.610 55 A CB -0.606 18.664 19.000 0.451 0.000 0.837 55 A HN 0.432 nan 8.150 nan 0.000 0.444 56 L N 0.007 121.305 121.223 0.125 0.000 2.740 56 L HA -0.108 4.232 4.340 -0.000 0.000 0.242 56 L C 1.635 178.557 176.870 0.088 0.000 1.175 56 L CA 1.914 56.822 54.840 0.114 0.000 0.859 56 L CB -1.198 40.947 42.059 0.144 0.000 0.992 56 L HN 0.786 nan 8.230 nan 0.000 0.454 57 H N -2.420 116.598 119.070 -0.087 0.000 2.916 57 H HA 0.458 5.014 4.556 -0.000 0.000 0.229 57 H C 1.469 176.777 175.328 -0.034 0.000 0.917 57 H CA 0.378 56.315 56.048 -0.186 0.000 1.048 57 H CB 0.188 29.606 29.762 -0.574 0.000 1.417 57 H HN 0.085 nan 8.280 nan 0.000 0.445 58 A N 1.543 124.310 122.820 -0.089 0.000 2.394 58 A HA 0.137 4.457 4.320 -0.000 0.000 0.256 58 A C 0.344 177.935 177.584 0.011 0.000 1.700 58 A CA 0.439 52.505 52.037 0.047 0.000 0.887 58 A CB -0.526 18.718 19.000 0.407 0.000 1.487 58 A HN 0.533 nan 8.150 nan 0.000 0.641 59 K N -2.327 118.123 120.400 0.084 0.000 3.689 59 K HA -0.108 4.212 4.320 -0.000 0.000 0.276 59 K C 0.002 176.609 176.600 0.012 0.000 0.932 59 K CA 0.776 57.092 56.287 0.049 0.000 0.758 59 K CB -1.189 31.342 32.500 0.052 0.000 1.500 59 K HN 1.622 nan 8.250 nan 0.000 0.448 60 V N -0.144 119.775 119.914 0.008 0.000 4.388 60 V HA -0.070 4.050 4.120 -0.000 0.000 0.465 60 V C -0.357 175.737 176.094 0.000 0.000 2.033 60 V CA 0.558 62.853 62.300 -0.009 0.000 2.113 60 V CB -0.224 31.577 31.823 -0.036 0.000 0.973 60 V HN 0.587 nan 8.190 nan 0.000 0.364 61 N N 1.239 119.944 118.700 0.008 0.000 2.170 61 N HA 0.516 5.256 4.740 -0.000 0.000 0.222 61 N C 0.577 176.192 175.510 0.175 0.000 1.218 61 N CA 1.090 54.188 53.050 0.080 0.000 0.889 61 N CB 1.835 40.320 38.487 -0.005 0.000 1.083 61 N HN 1.134 nan 8.380 nan 0.000 0.520 62 G N 1.269 110.154 108.800 0.143 0.000 2.592 62 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.684 62 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.684 62 G C -1.170 173.830 174.900 0.167 0.000 1.291 62 G CA -0.834 44.352 45.100 0.143 0.000 0.891 62 G HN 0.099 nan 8.290 nan 0.000 0.544 63 E N -0.117 120.127 120.200 0.073 0.000 2.371 63 E HA 0.603 4.953 4.350 -0.000 0.000 0.257 63 E C 0.557 177.130 176.600 -0.043 0.000 1.134 63 E CA 0.006 56.405 56.400 -0.002 0.000 0.919 63 E CB 0.551 30.194 29.700 -0.097 0.000 1.025 63 E HN 0.719 nan 8.360 nan 0.000 0.438 64 W N 0.409 121.545 121.300 -0.273 0.000 2.736 64 W HA 0.646 5.306 4.660 -0.000 0.000 0.335 64 W C -0.960 175.315 176.519 -0.406 0.000 1.059 64 W CA -0.917 56.096 57.345 -0.555 0.000 1.226 64 W CB 1.036 29.934 29.460 -0.935 0.000 1.416 64 W HN 0.356 nan 8.180 nan 0.000 0.505 65 T N 1.751 116.199 114.554 -0.176 0.000 2.856 65 T HA 0.653 5.003 4.350 -0.000 0.000 0.283 65 T C -0.261 174.474 174.700 0.058 0.000 1.008 65 T CA -0.059 61.941 62.100 -0.166 0.000 0.997 65 T CB 1.296 70.071 68.868 -0.156 0.000 0.992 65 T HN 0.705 nan 8.240 nan 0.000 0.454 66 A N 3.238 126.130 122.820 0.121 0.000 3.158 66 A HA 0.866 5.186 4.320 -0.000 0.000 0.217 66 A C -0.692 176.915 177.584 0.037 0.000 1.469 66 A CA -0.466 51.635 52.037 0.107 0.000 0.885 66 A CB 0.666 19.760 19.000 0.158 0.000 1.662 66 A HN 0.849 nan 8.150 nan 0.000 0.512 67 D N -1.813 118.611 120.400 0.039 0.000 2.205 67 D HA 0.378 5.018 4.640 -0.000 0.000 0.168 67 D C -1.662 174.684 176.300 0.075 0.000 1.167 67 D CA -0.167 53.863 54.000 0.051 0.000 0.834 67 D CB 0.332 41.162 40.800 0.050 0.000 2.599 67 D HN 0.440 nan 8.370 nan 0.000 0.497 68 L N 2.347 123.620 121.223 0.083 0.000 2.334 68 L HA 0.774 5.114 4.340 -0.000 0.000 0.275 68 L C 0.078 177.010 176.870 0.103 0.000 1.036 68 L CA -0.594 54.311 54.840 0.108 0.000 0.807 68 L CB 1.689 43.822 42.059 0.122 0.000 1.231 68 L HN 0.404 nan 8.230 nan 0.000 0.438 69 E N 0.554 120.828 120.200 0.124 0.000 2.416 69 E HA 0.330 4.680 4.350 -0.000 0.000 0.273 69 E C -0.584 176.069 176.600 0.088 0.000 0.935 69 E CA -0.244 56.208 56.400 0.087 0.000 0.784 69 E CB 1.360 31.095 29.700 0.059 0.000 1.301 69 E HN 0.634 nan 8.360 nan 0.000 0.454 70 D N 1.305 121.736 120.400 0.051 0.000 4.426 70 D HA -0.216 4.424 4.640 -0.000 0.000 0.191 70 D C 0.422 176.743 176.300 0.035 0.000 0.908 70 D CA 2.250 56.275 54.000 0.041 0.000 2.019 70 D CB -1.216 39.619 40.800 0.057 0.000 1.119 70 D HN 0.732 nan 8.370 nan 0.000 0.419 71 G N -0.404 108.426 108.800 0.049 0.000 5.609 71 G HA2 0.509 4.469 3.960 -0.000 0.000 0.195 71 G HA3 0.509 4.469 3.960 -0.000 0.000 0.195 71 G C 0.569 175.510 174.900 0.068 0.000 0.749 71 G CA 0.938 46.056 45.100 0.031 0.000 0.662 71 G HN 1.206 nan 8.290 nan 0.000 0.288 72 G N -0.045 108.836 108.800 0.134 0.000 2.255 72 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.239 72 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.239 72 G C 0.449 175.485 174.900 0.227 0.000 1.083 72 G CA 0.456 45.692 45.100 0.227 0.000 0.826 72 G HN 0.628 nan 8.290 nan 0.000 0.493 73 N N -0.941 117.857 118.700 0.163 0.000 2.445 73 N HA 0.158 4.898 4.740 -0.000 0.000 0.204 73 N C 0.468 176.073 175.510 0.158 0.000 1.098 73 N CA 0.125 53.265 53.050 0.149 0.000 0.859 73 N CB 0.411 38.965 38.487 0.112 0.000 1.249 73 N HN 0.493 nan 8.380 nan 0.000 0.462 74 H N 0.591 119.706 119.070 0.077 0.000 2.529 74 H HA 0.482 5.038 4.556 -0.000 0.000 0.348 74 H C -1.356 174.006 175.328 0.057 0.000 1.079 74 H CA -0.497 55.591 56.048 0.066 0.000 1.198 74 H CB 1.062 30.856 29.762 0.053 0.000 1.521 74 H HN -0.053 nan 8.280 nan 0.000 0.514 75 M N 4.506 124.043 119.600 -0.106 0.000 2.190 75 M HA 0.201 4.681 4.480 -0.000 0.000 0.312 75 M C -0.492 175.815 176.300 0.012 0.000 0.990 75 M CA -0.641 54.655 55.300 -0.006 0.000 0.927 75 M CB 0.939 33.484 32.600 -0.093 0.000 1.571 75 M HN 0.454 nan 8.290 nan 0.000 0.427 76 N N 5.737 124.506 118.700 0.116 0.000 2.949 76 N HA 0.351 5.091 4.740 -0.000 0.000 0.243 76 N C -1.224 174.312 175.510 0.042 0.000 1.113 76 N CA -0.041 53.081 53.050 0.120 0.000 0.980 76 N CB 0.378 38.954 38.487 0.149 0.000 1.256 76 N HN 0.655 nan 8.380 nan 0.000 0.508 77 I N 2.534 123.103 120.570 -0.001 0.000 2.379 77 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 77 I C 0.581 176.656 176.117 -0.069 0.000 1.063 77 I CA -0.107 61.139 61.300 -0.089 0.000 1.351 77 I CB 0.533 38.405 38.000 -0.214 0.000 1.410 77 I HN -0.032 nan 8.210 nan 0.000 0.505 78 K N 5.948 126.255 120.400 -0.155 0.000 2.123 78 K HA 0.691 5.011 4.320 -0.000 0.000 0.248 78 K C -1.239 175.146 176.600 -0.359 0.000 0.969 78 K CA -0.634 55.612 56.287 -0.069 0.000 0.882 78 K CB 1.689 34.188 32.500 -0.002 0.000 1.080 78 K HN 0.210 nan 8.250 nan 0.000 0.441 79 F N -0.210 119.710 119.950 -0.050 0.000 2.540 79 F HA 0.324 4.851 4.527 -0.000 0.000 0.317 79 F C 0.841 176.645 175.800 0.008 0.000 1.104 79 F CA -0.951 57.032 58.000 -0.029 0.000 0.913 79 F CB 1.766 40.685 39.000 -0.134 0.000 1.170 79 F HN 0.670 nan 8.300 nan 0.000 0.450 80 A N 2.287 125.188 122.820 0.135 0.000 1.969 80 A HA 0.376 4.696 4.320 -0.000 0.000 0.218 80 A C 1.246 178.896 177.584 0.110 0.000 1.169 80 A CA 0.903 52.992 52.037 0.087 0.000 0.635 80 A CB -1.163 17.858 19.000 0.034 0.000 0.810 80 A HN 1.710 nan 8.150 nan 0.000 0.445 81 G N 0.238 109.126 108.800 0.147 0.000 3.450 81 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.668 81 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.668 81 G C -0.239 174.707 174.900 0.076 0.000 0.941 81 G CA 0.091 45.265 45.100 0.123 0.000 0.766 81 G HN 1.043 nan 8.290 nan 0.000 0.451 82 K N 0.000 120.438 120.400 0.063 0.000 0.000 82 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 82 K CA 0.000 56.311 56.287 0.040 0.000 0.000 82 K CB 0.000 32.520 32.500 0.034 0.000 0.000 82 K HN 0.000 nan 8.250 nan 0.000 0.000