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 3kxy_1_T DATA FIRST_RESID 17 DATA SEQUENCE TEAVGHFEGR SVTRAAVRGE DRSSVAGLAR WLARNVAGDP RSEQALQRLA DATA SEQUENCE DGDGTPLEAR TVRRR 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.704 174.700 0.006 0.000 1.109 17 T CA 0.000 62.103 62.100 0.005 0.000 1.349 17 T CB 0.000 68.871 68.868 0.004 0.000 0.612 18 E N 2.054 122.258 120.200 0.006 0.000 2.417 18 E HA 0.436 4.784 4.350 -0.003 0.000 0.261 18 E C 0.389 176.995 176.600 0.010 0.000 1.000 18 E CA -0.131 56.273 56.400 0.007 0.000 0.919 18 E CB 0.521 30.225 29.700 0.007 0.000 0.955 18 E HN 0.554 nan 8.360 nan 0.000 0.455 19 A N 4.210 127.036 122.820 0.010 0.000 2.409 19 A HA 0.310 4.628 4.320 -0.003 0.000 0.262 19 A C -0.534 177.062 177.584 0.020 0.000 1.113 19 A CA -0.544 51.502 52.037 0.015 0.000 0.790 19 A CB 0.833 19.841 19.000 0.013 0.000 1.046 19 A HN 0.436 nan 8.150 nan 0.000 0.496 20 V N 3.755 123.686 119.914 0.028 0.000 2.326 20 V HA 0.536 4.654 4.120 -0.003 0.000 0.281 20 V C 1.018 177.147 176.094 0.060 0.000 1.015 20 V CA 0.003 62.327 62.300 0.040 0.000 0.823 20 V CB 0.991 32.840 31.823 0.042 0.000 1.009 20 V HN 1.137 nan 8.190 nan 0.000 0.436 21 G N 2.538 111.377 108.800 0.064 0.000 2.543 21 G HA2 0.507 4.465 3.960 -0.003 0.000 0.290 21 G HA3 0.507 4.465 3.960 -0.003 0.000 0.290 21 G C -1.088 173.908 174.900 0.159 0.000 1.310 21 G CA -0.280 44.878 45.100 0.097 0.000 1.025 21 G HN 0.789 nan 8.290 nan 0.000 0.502 22 H N -1.807 117.312 119.070 0.080 0.000 2.856 22 H HA 0.576 5.130 4.556 -0.004 0.000 0.355 22 H C -2.071 173.365 175.328 0.179 0.000 1.079 22 H CA -0.777 55.330 56.048 0.098 0.000 1.240 22 H CB 1.770 31.563 29.762 0.053 0.000 1.701 22 H HN 0.394 nan 8.280 nan 0.000 0.527 23 F N 4.341 124.072 119.950 -0.366 0.000 2.607 23 F HA 0.257 4.784 4.527 -0.001 0.000 0.322 23 F C -0.665 174.989 175.800 -0.244 0.000 1.176 23 F CA -0.653 57.239 58.000 -0.179 0.000 0.977 23 F CB 1.372 40.314 39.000 -0.097 0.000 1.242 23 F HN 0.709 nan 8.300 nan 0.000 0.465 24 E N 4.127 123.893 120.200 -0.724 0.000 2.199 24 E HA -0.228 4.120 4.350 -0.003 0.000 0.208 24 E C 0.990 177.429 176.600 -0.268 0.000 1.310 24 E CA 1.374 57.457 56.400 -0.528 0.000 0.709 24 E CB -1.471 27.817 29.700 -0.687 0.000 1.127 24 E HN 1.384 nan 8.360 nan 0.000 0.354 25 G N 0.165 108.842 108.800 -0.205 0.000 2.198 25 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.260 25 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.260 25 G C 0.159 174.935 174.900 -0.208 0.000 1.025 25 G CA 0.782 45.842 45.100 -0.067 0.000 0.769 25 G HN 0.352 nan 8.290 nan 0.000 0.507 26 R N -0.138 120.076 120.500 -0.478 0.000 2.686 26 R HA 0.595 4.933 4.340 -0.003 0.000 0.283 26 R C 0.269 176.397 176.300 -0.287 0.000 0.978 26 R CA -0.141 55.815 56.100 -0.240 0.000 0.897 26 R CB 1.726 31.983 30.300 -0.072 0.000 1.192 26 R HN 0.404 nan 8.270 nan 0.000 0.457 27 S N 0.633 116.289 115.700 -0.073 0.000 2.580 27 S HA 0.459 4.927 4.470 -0.003 0.000 0.274 27 S C 0.083 174.687 174.600 0.007 0.000 1.329 27 S CA -0.662 57.546 58.200 0.013 0.000 1.036 27 S CB 1.331 64.567 63.200 0.059 0.000 0.919 27 S HN 0.264 nan 8.310 nan 0.000 0.515 28 V N 2.547 122.477 119.914 0.028 0.000 2.531 28 V HA 0.675 4.793 4.120 -0.003 0.000 0.301 28 V C 0.033 176.134 176.094 0.012 0.000 1.034 28 V CA -0.586 61.721 62.300 0.012 0.000 0.865 28 V CB 1.582 33.410 31.823 0.008 0.000 0.995 28 V HN 1.171 nan 8.190 nan 0.000 0.424 29 T N 1.521 116.075 114.554 -0.001 0.000 2.876 29 T HA 0.645 4.993 4.350 -0.003 0.000 0.289 29 T C -0.447 174.245 174.700 -0.012 0.000 1.014 29 T CA -0.860 61.240 62.100 -0.001 0.000 0.986 29 T CB 1.834 70.704 68.868 0.003 0.000 1.021 29 T HN 0.627 nan 8.240 nan 0.000 0.458 30 R N 1.479 121.972 120.500 -0.012 0.000 2.537 30 R HA 0.581 4.919 4.340 -0.003 0.000 0.280 30 R C -0.276 176.014 176.300 -0.015 0.000 1.058 30 R CA -0.098 55.991 56.100 -0.018 0.000 1.057 30 R CB 0.043 30.334 30.300 -0.015 0.000 0.973 30 R HN 0.933 nan 8.270 nan 0.000 0.438 31 A N 3.204 126.012 122.820 -0.019 0.000 2.380 31 A HA 0.698 5.016 4.320 -0.003 0.000 0.315 31 A C -0.790 176.784 177.584 -0.016 0.000 1.101 31 A CA -0.617 51.411 52.037 -0.016 0.000 0.771 31 A CB 1.586 20.575 19.000 -0.018 0.000 1.287 31 A HN 0.904 nan 8.150 nan 0.000 0.436 32 A N 0.764 123.576 122.820 -0.013 0.000 2.477 32 A HA 0.480 4.798 4.320 -0.003 0.000 0.246 32 A C 0.123 177.698 177.584 -0.015 0.000 1.078 32 A CA -0.095 51.935 52.037 -0.013 0.000 0.770 32 A CB -0.241 18.753 19.000 -0.010 0.000 1.011 32 A HN 1.172 nan 8.150 nan 0.000 0.494 33 V N 5.137 125.041 119.914 -0.017 0.000 2.427 33 V HA 0.072 4.191 4.120 -0.003 0.000 0.268 33 V C 0.991 177.074 176.094 -0.017 0.000 1.046 33 V CA -0.133 62.156 62.300 -0.019 0.000 0.970 33 V CB 0.082 31.893 31.823 -0.021 0.000 1.001 33 V HN 0.915 nan 8.190 nan 0.000 0.476 34 R N 3.627 124.116 120.500 -0.018 0.000 2.494 34 R HA 0.026 4.364 4.340 -0.003 0.000 0.291 34 R C 1.219 177.509 176.300 -0.017 0.000 0.953 34 R CA 0.522 56.612 56.100 -0.016 0.000 1.098 34 R CB 0.268 30.557 30.300 -0.018 0.000 0.911 34 R HN 0.928 nan 8.270 nan 0.000 0.407 35 G N 3.167 111.959 108.800 -0.012 0.000 3.353 35 G HA2 -0.078 3.880 3.960 -0.003 0.000 0.247 35 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.247 35 G C 0.005 174.898 174.900 -0.012 0.000 1.025 35 G CA -0.218 44.875 45.100 -0.011 0.000 1.863 35 G HN 0.619 nan 8.290 nan 0.000 0.635 36 E N 1.110 121.298 120.200 -0.019 0.000 2.115 36 E HA 0.091 4.439 4.350 -0.003 0.000 0.282 36 E C -0.816 175.767 176.600 -0.028 0.000 0.987 36 E CA -0.755 55.632 56.400 -0.023 0.000 0.797 36 E CB 0.668 30.348 29.700 -0.033 0.000 1.086 36 E HN 0.087 nan 8.360 nan 0.000 0.397 37 D N 4.470 124.857 120.400 -0.021 0.000 2.346 37 D HA -0.011 4.627 4.640 -0.003 0.000 0.267 37 D C 0.245 176.523 176.300 -0.036 0.000 1.320 37 D CA 0.364 54.351 54.000 -0.022 0.000 0.951 37 D CB 0.365 41.158 40.800 -0.011 0.000 1.079 37 D HN 0.490 nan 8.370 nan 0.000 0.509 38 R N 1.371 121.845 120.500 -0.044 0.000 2.362 38 R HA 0.050 4.388 4.340 -0.003 0.000 0.227 38 R C 1.365 177.633 176.300 -0.053 0.000 0.905 38 R CA 0.106 56.167 56.100 -0.063 0.000 1.067 38 R CB 0.408 30.665 30.300 -0.072 0.000 1.078 38 R HN 0.307 nan 8.270 nan 0.000 0.516 39 S N -1.094 114.584 115.700 -0.036 0.000 2.559 39 S HA 0.084 4.552 4.470 -0.003 0.000 0.226 39 S C 0.611 175.199 174.600 -0.019 0.000 1.000 39 S CA -0.530 57.653 58.200 -0.028 0.000 0.948 39 S CB 0.694 63.880 63.200 -0.023 0.000 0.870 39 S HN 0.005 nan 8.310 nan 0.000 0.497 40 S N 1.234 116.924 115.700 -0.017 0.000 2.474 40 S HA 0.373 4.841 4.470 -0.003 0.000 0.276 40 S C 1.185 175.786 174.600 0.001 0.000 1.227 40 S CA -0.601 57.596 58.200 -0.005 0.000 1.050 40 S CB 0.702 63.902 63.200 0.000 0.000 0.939 40 S HN 0.224 nan 8.310 nan 0.000 0.490 41 V N 6.144 126.062 119.914 0.006 0.000 2.307 41 V HA -0.145 3.973 4.120 -0.003 0.000 0.245 41 V C 2.746 178.856 176.094 0.026 0.000 1.045 41 V CA 2.254 64.563 62.300 0.014 0.000 1.024 41 V CB -1.374 30.456 31.823 0.012 0.000 0.651 41 V HN 0.975 nan 8.190 nan 0.000 0.449 42 A N 0.610 123.444 122.820 0.024 0.000 1.892 42 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 42 A C 2.427 180.038 177.584 0.045 0.000 1.188 42 A CA 2.216 54.272 52.037 0.031 0.000 0.631 42 A CB -1.335 17.679 19.000 0.023 0.000 0.822 42 A HN 0.537 nan 8.150 nan 0.000 0.447 43 G N -0.421 108.403 108.800 0.040 0.000 2.421 43 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.216 43 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.216 43 G C 1.502 176.458 174.900 0.095 0.000 1.171 43 G CA 1.232 46.366 45.100 0.056 0.000 0.775 43 G HN 0.486 nan 8.290 nan 0.000 0.543 44 L N 1.380 122.643 121.223 0.067 0.000 2.017 44 L HA 0.175 4.513 4.340 -0.003 0.000 0.208 44 L C 3.094 180.072 176.870 0.180 0.000 1.073 44 L CA 2.142 57.041 54.840 0.098 0.000 0.745 44 L CB -0.778 41.299 42.059 0.029 0.000 0.894 44 L HN 0.241 nan 8.230 nan 0.000 0.432 45 A N -0.506 122.383 122.820 0.115 0.000 1.940 45 A HA -0.269 4.049 4.320 -0.003 0.000 0.219 45 A C 2.544 180.192 177.584 0.108 0.000 1.176 45 A CA 1.910 54.008 52.037 0.102 0.000 0.631 45 A CB -0.660 18.377 19.000 0.061 0.000 0.814 45 A HN 0.511 nan 8.150 nan 0.000 0.446 46 R N -2.050 118.517 120.500 0.112 0.000 2.115 46 R HA -0.171 4.167 4.340 -0.003 0.000 0.230 46 R C 1.956 178.327 176.300 0.118 0.000 1.111 46 R CA 1.533 57.688 56.100 0.091 0.000 0.976 46 R CB -0.359 29.990 30.300 0.081 0.000 0.870 46 R HN 0.732 nan 8.270 nan 0.000 0.445 47 W N 0.802 122.101 121.300 -0.002 0.000 2.381 47 W HA -0.097 4.561 4.660 -0.002 0.000 0.301 47 W C 1.353 177.871 176.519 -0.001 0.000 1.205 47 W CA 1.119 58.463 57.345 -0.002 0.000 1.285 47 W CB -0.128 29.331 29.460 -0.002 0.000 1.133 47 W HN 0.020 nan 8.180 nan 0.000 0.521 48 L N 0.559 121.899 121.223 0.194 0.000 2.083 48 L HA -0.176 4.162 4.340 -0.003 0.000 0.209 48 L C 2.670 179.456 176.870 -0.140 0.000 1.083 48 L CA 1.371 56.213 54.840 0.004 0.000 0.752 48 L CB -1.255 40.895 42.059 0.152 0.000 0.899 48 L HN 0.100 nan 8.230 nan 0.000 0.433 49 A N -0.114 122.660 122.820 -0.076 0.000 2.015 49 A HA -0.145 4.174 4.320 -0.003 0.000 0.219 49 A C 2.347 179.849 177.584 -0.137 0.000 1.163 49 A CA 1.162 53.150 52.037 -0.081 0.000 0.646 49 A CB -0.317 18.662 19.000 -0.035 0.000 0.806 49 A HN 0.339 nan 8.150 nan 0.000 0.448 50 R N -0.791 119.584 120.500 -0.208 0.000 2.112 50 R HA 0.088 4.426 4.340 -0.003 0.000 0.216 50 R C 1.318 177.423 176.300 -0.325 0.000 1.080 50 R CA 1.182 57.143 56.100 -0.233 0.000 0.996 50 R CB -0.052 30.116 30.300 -0.220 0.000 0.902 50 R HN 0.486 nan 8.270 nan 0.000 0.449 51 N N -0.656 117.718 118.700 -0.544 0.000 2.407 51 N HA 0.035 4.773 4.740 -0.003 0.000 0.182 51 N C 1.302 176.578 175.510 -0.390 0.000 1.079 51 N CA 0.576 53.283 53.050 -0.572 0.000 0.882 51 N CB 0.979 38.835 38.487 -1.052 0.000 1.106 51 N HN -0.031 nan 8.380 nan 0.000 0.461 52 V N 0.571 120.279 119.914 -0.343 0.000 2.988 52 V HA 0.524 4.642 4.120 -0.003 0.000 0.223 52 V C 0.251 176.276 176.094 -0.114 0.000 1.144 52 V CA 0.527 62.719 62.300 -0.179 0.000 1.242 52 V CB 0.187 31.942 31.823 -0.113 0.000 1.073 52 V HN 0.222 nan 8.190 nan 0.000 0.508 53 A N -0.558 122.206 122.820 -0.093 0.000 2.565 53 A HA 0.656 4.974 4.320 -0.003 0.000 0.298 53 A C -0.256 177.300 177.584 -0.047 0.000 1.062 53 A CA 0.130 52.130 52.037 -0.061 0.000 0.723 53 A CB 0.765 19.742 19.000 -0.039 0.000 1.282 53 A HN 0.644 nan 8.150 nan 0.000 0.400 54 G N 0.670 109.446 108.800 -0.041 0.000 2.406 54 G HA2 0.494 4.452 3.960 -0.003 0.000 0.251 54 G HA3 0.494 4.452 3.960 -0.003 0.000 0.251 54 G C -0.825 174.066 174.900 -0.016 0.000 1.271 54 G CA 0.302 45.385 45.100 -0.028 0.000 0.859 54 G HN 0.702 nan 8.290 nan 0.000 0.540 55 D N 2.029 122.424 120.400 -0.008 0.000 2.688 55 D HA 0.231 4.869 4.640 -0.003 0.000 0.210 55 D C -2.123 174.178 176.300 0.002 0.000 1.333 55 D CA -1.289 52.710 54.000 -0.002 0.000 0.920 55 D CB 2.215 43.016 40.800 0.001 0.000 1.554 55 D HN 0.070 nan 8.370 nan 0.000 0.579 56 P HA 0.084 nan 4.420 nan 0.000 0.231 56 P C 0.877 178.180 177.300 0.006 0.000 1.158 56 P CA 0.638 63.740 63.100 0.004 0.000 0.763 56 P CB 0.365 32.066 31.700 0.002 0.000 0.805 57 R N -1.602 118.902 120.500 0.007 0.000 2.237 57 R HA 0.160 4.498 4.340 -0.003 0.000 0.195 57 R C 2.133 178.441 176.300 0.013 0.000 0.956 57 R CA 0.385 56.490 56.100 0.009 0.000 1.029 57 R CB -0.302 30.002 30.300 0.007 0.000 0.972 57 R HN 0.078 nan 8.270 nan 0.000 0.493 58 S N 1.532 117.241 115.700 0.015 0.000 2.359 58 S HA -0.249 4.219 4.470 -0.003 0.000 0.223 58 S C 1.804 176.420 174.600 0.026 0.000 1.039 58 S CA 1.674 59.888 58.200 0.023 0.000 1.042 58 S CB -0.167 63.049 63.200 0.027 0.000 0.915 58 S HN 0.405 nan 8.310 nan 0.000 0.439 59 E N 0.602 120.817 120.200 0.024 0.000 2.038 59 E HA -0.211 4.137 4.350 -0.003 0.000 0.195 59 E C 2.182 178.794 176.600 0.020 0.000 1.000 59 E CA 1.147 57.562 56.400 0.025 0.000 0.803 59 E CB -0.049 29.665 29.700 0.023 0.000 0.750 59 E HN 0.320 nan 8.360 nan 0.000 0.448 60 Q N -0.264 119.545 119.800 0.015 0.000 2.119 60 Q HA -0.064 4.274 4.340 -0.003 0.000 0.201 60 Q C 2.055 178.062 176.000 0.012 0.000 0.972 60 Q CA 1.233 57.043 55.803 0.012 0.000 0.847 60 Q CB -0.269 28.474 28.738 0.009 0.000 0.903 60 Q HN 0.378 nan 8.270 nan 0.000 0.433 61 A N 0.562 123.390 122.820 0.013 0.000 2.015 61 A HA -0.128 4.190 4.320 -0.003 0.000 0.219 61 A C 2.034 179.627 177.584 0.015 0.000 1.163 61 A CA 1.051 53.096 52.037 0.013 0.000 0.646 61 A CB -0.364 18.644 19.000 0.014 0.000 0.806 61 A HN 0.314 nan 8.150 nan 0.000 0.448 62 L N -1.021 120.213 121.223 0.019 0.000 2.270 62 L HA 0.021 4.360 4.340 -0.003 0.000 0.210 62 L C 2.284 179.163 176.870 0.014 0.000 1.104 62 L CA 2.105 56.957 54.840 0.020 0.000 0.804 62 L CB -0.461 41.616 42.059 0.029 0.000 0.937 62 L HN 0.433 nan 8.230 nan 0.000 0.450 63 Q N -0.074 119.734 119.800 0.013 0.000 2.079 63 Q HA -0.182 4.156 4.340 -0.003 0.000 0.200 63 Q C 2.354 178.358 176.000 0.007 0.000 0.974 63 Q CA 1.722 57.531 55.803 0.009 0.000 0.840 63 Q CB -0.094 28.650 28.738 0.009 0.000 0.898 63 Q HN 0.370 nan 8.270 nan 0.000 0.430 64 R N -0.606 119.898 120.500 0.007 0.000 2.096 64 R HA -0.031 4.307 4.340 -0.003 0.000 0.235 64 R C 2.260 178.563 176.300 0.005 0.000 1.127 64 R CA 1.390 57.494 56.100 0.006 0.000 0.968 64 R CB -0.315 29.988 30.300 0.006 0.000 0.861 64 R HN 0.293 nan 8.270 nan 0.000 0.440 65 L N -0.452 120.775 121.223 0.006 0.000 2.017 65 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 65 L C 2.566 179.437 176.870 0.002 0.000 1.073 65 L CA 1.408 56.251 54.840 0.005 0.000 0.745 65 L CB -0.674 41.389 42.059 0.007 0.000 0.894 65 L HN 0.286 nan 8.230 nan 0.000 0.432 66 A N -0.117 122.704 122.820 0.002 0.000 1.940 66 A HA -0.239 4.079 4.320 -0.003 0.000 0.219 66 A C 1.832 179.415 177.584 -0.002 0.000 1.176 66 A CA 2.115 54.151 52.037 -0.001 0.000 0.631 66 A CB -0.515 18.484 19.000 -0.001 0.000 0.814 66 A HN 0.393 nan 8.150 nan 0.000 0.446 67 D N -1.572 118.828 120.400 0.000 0.000 2.317 67 D HA 0.199 4.837 4.640 -0.003 0.000 0.211 67 D C 1.486 177.786 176.300 -0.000 0.000 0.966 67 D CA 1.289 55.289 54.000 -0.000 0.000 0.876 67 D CB -0.119 40.682 40.800 0.001 0.000 0.927 67 D HN 0.662 nan 8.370 nan 0.000 0.519 68 G N 1.031 109.831 108.800 0.000 0.000 2.157 68 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.239 68 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.239 68 G C -0.075 174.826 174.900 0.001 0.000 0.982 68 G CA -0.054 45.047 45.100 0.000 0.000 0.650 68 G HN 0.193 nan 8.290 nan 0.000 0.527 69 D N 1.686 122.087 120.400 0.002 0.000 3.032 69 D HA 0.433 5.071 4.640 -0.003 0.000 0.241 69 D C 1.338 177.640 176.300 0.003 0.000 1.196 69 D CA 0.901 54.902 54.000 0.002 0.000 0.927 69 D CB -0.075 40.726 40.800 0.002 0.000 1.129 69 D HN 0.568 nan 8.370 nan 0.000 0.458 70 G N -0.528 108.273 108.800 0.003 0.000 2.543 70 G HA2 0.265 4.223 3.960 -0.003 0.000 0.290 70 G HA3 0.265 4.223 3.960 -0.003 0.000 0.290 70 G C 0.133 175.035 174.900 0.003 0.000 1.310 70 G CA -0.447 44.655 45.100 0.003 0.000 1.025 70 G HN 0.068 nan 8.290 nan 0.000 0.502 71 T N 2.355 116.911 114.554 0.003 0.000 2.853 71 T HA 0.328 4.676 4.350 -0.003 0.000 0.298 71 T C -2.028 172.673 174.700 0.003 0.000 0.978 71 T CA -0.260 61.842 62.100 0.003 0.000 1.152 71 T CB 0.874 69.744 68.868 0.003 0.000 0.914 71 T HN 0.223 nan 8.240 nan 0.000 0.539 72 P HA 0.221 nan 4.420 nan 0.000 0.271 72 P C 0.962 178.263 177.300 0.002 0.000 1.216 72 P CA -0.412 62.689 63.100 0.002 0.000 0.771 72 P CB 0.558 32.259 31.700 0.002 0.000 0.864 73 L N 1.986 123.210 121.223 0.002 0.000 2.043 73 L HA -0.208 4.130 4.340 -0.003 0.000 0.212 73 L C 2.177 179.048 176.870 0.002 0.000 1.075 73 L CA 1.510 56.351 54.840 0.002 0.000 0.752 73 L CB -0.616 41.444 42.059 0.001 0.000 0.891 73 L HN 0.546 nan 8.230 nan 0.000 0.432 74 E N 0.520 120.720 120.200 0.001 0.000 2.472 74 E HA -0.157 4.191 4.350 -0.003 0.000 0.200 74 E C 1.696 178.296 176.600 0.001 0.000 1.046 74 E CA 1.089 57.490 56.400 0.001 0.000 0.871 74 E CB -0.096 29.605 29.700 0.001 0.000 0.806 74 E HN 0.464 nan 8.360 nan 0.000 0.533 75 A N 1.031 123.852 122.820 0.002 0.000 2.218 75 A HA 0.098 4.416 4.320 -0.003 0.000 0.209 75 A C 1.139 178.724 177.584 0.002 0.000 1.168 75 A CA -0.137 51.901 52.037 0.002 0.000 0.804 75 A CB 0.010 19.011 19.000 0.002 0.000 0.834 75 A HN 0.033 nan 8.150 nan 0.000 0.482 76 R N 0.035 120.536 120.500 0.002 0.000 2.643 76 R HA 0.474 4.812 4.340 -0.003 0.000 0.272 76 R C -0.396 175.905 176.300 0.002 0.000 0.995 76 R CA -0.015 56.087 56.100 0.002 0.000 1.032 76 R CB 0.973 31.275 30.300 0.002 0.000 1.126 76 R HN 0.290 nan 8.270 nan 0.000 0.505 77 T N -1.467 113.088 114.554 0.002 0.000 2.806 77 T HA 0.468 4.816 4.350 -0.003 0.000 0.290 77 T C -0.058 174.643 174.700 0.002 0.000 0.966 77 T CA -0.730 61.371 62.100 0.002 0.000 1.060 77 T CB 1.044 69.913 68.868 0.002 0.000 0.927 77 T HN 0.157 nan 8.240 nan 0.000 0.485 78 V N 4.450 124.365 119.914 0.002 0.000 2.540 78 V HA 0.751 4.869 4.120 -0.003 0.000 0.302 78 V C 0.007 176.102 176.094 0.001 0.000 1.035 78 V CA -1.115 61.186 62.300 0.002 0.000 0.873 78 V CB 1.378 33.202 31.823 0.002 0.000 0.992 78 V HN 1.127 nan 8.190 nan 0.000 0.428 79 R N 3.268 123.769 120.500 0.002 0.000 2.564 79 R HA 0.644 4.982 4.340 -0.003 0.000 0.284 79 R C -0.741 175.560 176.300 0.001 0.000 1.031 79 R CA -0.899 55.202 56.100 0.001 0.000 0.904 79 R CB 2.010 32.311 30.300 0.001 0.000 1.199 79 R HN 0.661 nan 8.270 nan 0.000 0.443 80 R N 2.955 123.455 120.500 0.001 0.000 2.543 80 R HA 0.211 4.549 4.340 -0.003 0.000 0.277 80 R C -0.432 175.869 176.300 0.001 0.000 1.074 80 R CA -0.166 55.934 56.100 0.001 0.000 1.076 80 R CB 0.702 31.003 30.300 0.001 0.000 0.993 80 R HN 0.946 nan 8.270 nan 0.000 0.459 81 R N 0.000 120.501 120.500 0.002 0.000 0.000 81 R HA 0.000 4.338 4.340 -0.003 0.000 0.000 81 R CA 0.000 56.101 56.100 0.002 0.000 0.000 81 R CB 0.000 30.301 30.300 0.002 0.000 0.000 81 R HN 0.000 nan 8.270 nan 0.000 0.000