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 2qov_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.000 0.000 0.946 6 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 7 G N 0.136 108.936 108.800 -0.000 0.000 2.305 7 G HA2 0.118 4.078 3.960 -0.000 0.000 0.287 7 G HA3 0.118 4.078 3.960 -0.000 0.000 0.287 7 G C 0.410 175.310 174.900 -0.000 0.000 1.036 7 G CA 1.259 46.358 45.100 -0.000 0.000 0.887 7 G HN 1.978 nan 8.290 nan 0.000 0.505 8 S N -1.067 114.632 115.700 -0.000 0.000 2.680 8 S HA 0.748 5.218 4.470 -0.000 0.000 0.262 8 S C -0.335 174.265 174.600 -0.001 0.000 1.138 8 S CA 1.165 59.365 58.200 -0.000 0.000 1.072 8 S CB 1.514 64.714 63.200 -0.000 0.000 1.097 8 S HN 1.669 nan 8.310 nan 0.000 0.468 9 T N 3.463 118.017 114.554 -0.001 0.000 2.674 9 T HA 0.460 4.810 4.350 -0.000 0.000 0.249 9 T C -1.756 172.944 174.700 -0.001 0.000 2.148 9 T CA 0.156 62.255 62.100 -0.001 0.000 0.927 9 T CB -0.352 68.515 68.868 -0.001 0.000 2.298 9 T HN 1.090 nan 8.240 nan 0.000 0.367 10 R N 0.385 120.884 120.500 -0.001 0.000 3.829 10 R HA 0.103 4.443 4.340 -0.000 0.000 0.511 10 R C -0.626 175.673 176.300 -0.001 0.000 0.243 10 R CA 0.828 56.927 56.100 -0.001 0.000 1.594 10 R CB -1.335 28.965 30.300 -0.002 0.000 1.067 10 R HN 0.991 nan 8.270 nan 0.000 0.536 11 N N -1.701 116.998 118.700 -0.002 0.000 3.545 11 N HA 0.282 5.022 4.740 -0.000 0.000 0.227 11 N C -0.031 175.477 175.510 -0.003 0.000 1.380 11 N CA 0.194 53.243 53.050 -0.002 0.000 0.892 11 N CB 1.174 39.660 38.487 -0.002 0.000 1.441 11 N HN 0.625 nan 8.380 nan 0.000 0.497 12 G N 1.038 109.836 108.800 -0.003 0.000 2.522 12 G HA2 0.275 4.235 3.960 -0.000 0.000 0.223 12 G HA3 0.275 4.235 3.960 -0.000 0.000 0.223 12 G C 0.332 175.230 174.900 -0.004 0.000 1.565 12 G CA 0.806 45.904 45.100 -0.004 0.000 1.053 12 G HN 0.690 nan 8.290 nan 0.000 0.547 13 R N -2.441 118.056 120.500 -0.005 0.000 3.474 13 R HA 0.370 4.710 4.340 -0.000 0.000 0.224 13 R C 1.332 177.629 176.300 -0.004 0.000 1.554 13 R CA -0.047 56.050 56.100 -0.004 0.000 0.952 13 R CB -0.370 29.927 30.300 -0.005 0.000 1.691 13 R HN 0.376 nan 8.270 nan 0.000 0.512 14 D N 0.251 120.648 120.400 -0.005 0.000 2.120 14 D HA 0.007 4.647 4.640 -0.000 0.000 0.216 14 D C -0.445 175.852 176.300 -0.005 0.000 0.999 14 D CA 2.302 56.300 54.000 -0.004 0.000 0.903 14 D CB -0.237 40.561 40.800 -0.004 0.000 1.104 14 D HN 0.407 nan 8.370 nan 0.000 0.466 15 S N 0.480 116.176 115.700 -0.007 0.000 3.391 15 S HA -0.129 4.341 4.470 -0.000 0.000 0.458 15 S C 0.802 175.398 174.600 -0.006 0.000 0.812 15 S CA 0.234 58.429 58.200 -0.008 0.000 1.366 15 S CB -0.734 62.461 63.200 -0.008 0.000 0.943 15 S HN 0.282 nan 8.310 nan 0.000 0.680 16 E N 1.925 122.122 120.200 -0.006 0.000 2.047 16 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 16 E C 1.449 178.047 176.600 -0.003 0.000 0.987 16 E CA 0.877 57.275 56.400 -0.004 0.000 0.799 16 E CB -0.779 28.919 29.700 -0.004 0.000 0.752 16 E HN 1.517 nan 8.360 nan 0.000 0.449 17 A N 1.677 124.495 122.820 -0.004 0.000 2.253 17 A HA -0.249 4.071 4.320 -0.000 0.000 0.278 17 A C 0.333 177.921 177.584 0.007 0.000 1.381 17 A CA 1.630 53.667 52.037 0.000 0.000 0.771 17 A CB -1.443 17.557 19.000 0.001 0.000 1.092 17 A HN 0.164 nan 8.150 nan 0.000 0.360 18 K N -1.074 119.329 120.400 0.005 0.000 1.850 18 K HA 0.710 5.030 4.320 -0.000 0.000 0.251 18 K C -0.195 176.414 176.600 0.015 0.000 0.971 18 K CA -0.764 55.529 56.287 0.009 0.000 0.853 18 K CB 0.450 32.950 32.500 0.000 0.000 1.870 18 K HN 0.272 nan 8.250 nan 0.000 0.704 19 R N 1.337 121.845 120.500 0.014 0.000 2.210 19 R HA 0.343 4.683 4.340 -0.000 0.000 0.338 19 R C -0.690 175.586 176.300 -0.040 0.000 1.062 19 R CA 0.180 56.295 56.100 0.025 0.000 0.902 19 R CB -0.232 30.088 30.300 0.033 0.000 1.050 19 R HN 0.306 nan 8.270 nan 0.000 0.461 20 L N 2.351 123.536 121.223 -0.064 0.000 2.599 20 L HA 0.493 4.833 4.340 -0.000 0.000 0.241 20 L C 0.484 177.166 176.870 -0.313 0.000 1.207 20 L CA -0.512 54.253 54.840 -0.125 0.000 0.987 20 L CB 1.073 43.109 42.059 -0.039 0.000 1.318 20 L HN 0.886 nan 8.230 nan 0.000 0.458 21 G N 0.872 109.293 108.800 -0.632 0.000 2.370 21 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.225 21 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.225 21 G C -0.164 174.397 174.900 -0.565 0.000 1.109 21 G CA -0.449 43.826 45.100 -1.375 0.000 0.871 21 G HN 0.251 nan 8.290 nan 0.000 0.498 22 V N -0.286 119.435 119.914 -0.322 0.000 2.678 22 V HA 0.361 4.481 4.120 -0.000 0.000 0.304 22 V C 1.224 177.383 176.094 0.108 0.000 1.086 22 V CA 0.604 62.893 62.300 -0.019 0.000 1.246 22 V CB 0.195 31.941 31.823 -0.128 0.000 0.861 22 V HN 2.296 nan 8.190 nan 0.000 0.491 23 K N 2.018 122.647 120.400 0.381 0.000 2.284 23 K HA -0.311 4.009 4.320 -0.000 0.000 0.253 23 K C 0.186 176.945 176.600 0.264 0.000 1.569 23 K CA 1.215 57.725 56.287 0.372 0.000 0.772 23 K CB -0.724 31.871 32.500 0.159 0.000 0.801 23 K HN 1.549 nan 8.250 nan 0.000 0.913 24 R N 1.309 121.935 120.500 0.210 0.000 2.486 24 R HA 0.151 4.491 4.340 -0.000 0.000 0.304 24 R C -0.746 175.735 176.300 0.302 0.000 0.913 24 R CA 1.369 57.588 56.100 0.198 0.000 1.124 24 R CB -0.622 29.763 30.300 0.140 0.000 0.891 24 R HN 0.460 nan 8.270 nan 0.000 0.410 25 F N 1.645 121.631 119.950 0.060 0.000 2.764 25 F HA 0.486 5.013 4.527 -0.000 0.000 0.347 25 F C 1.579 177.397 175.800 0.030 0.000 1.151 25 F CA -0.823 57.205 58.000 0.047 0.000 1.021 25 F CB 1.611 40.640 39.000 0.049 0.000 1.438 25 F HN 0.596 nan 8.300 nan 0.000 0.516 26 G N 0.194 108.755 108.800 -0.400 0.000 2.501 26 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.220 26 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.220 26 G C 1.132 175.977 174.900 -0.092 0.000 1.114 26 G CA 0.479 45.409 45.100 -0.283 0.000 0.757 26 G HN 1.389 nan 8.290 nan 0.000 0.559 27 G N 0.083 108.897 108.800 0.022 0.000 2.450 27 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.302 27 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.302 27 G C 0.362 175.279 174.900 0.027 0.000 0.957 27 G CA 0.835 45.980 45.100 0.076 0.000 1.005 27 G HN 0.655 nan 8.290 nan 0.000 0.514 28 E N -0.231 119.962 120.200 -0.012 0.000 2.494 28 E HA 0.294 4.644 4.350 -0.000 0.000 0.262 28 E C 1.930 178.535 176.600 0.008 0.000 1.294 28 E CA 0.531 56.920 56.400 -0.018 0.000 1.062 28 E CB -0.048 29.626 29.700 -0.044 0.000 0.982 28 E HN 0.119 nan 8.360 nan 0.000 0.495 29 S N -1.021 114.686 115.700 0.012 0.000 2.434 29 S HA -0.155 4.315 4.470 -0.000 0.000 0.243 29 S C 0.402 175.030 174.600 0.046 0.000 1.045 29 S CA 1.221 59.447 58.200 0.043 0.000 1.019 29 S CB -0.237 62.985 63.200 0.037 0.000 0.811 29 S HN 0.430 nan 8.310 nan 0.000 0.485 30 V N 0.318 120.204 119.914 -0.047 0.000 3.384 30 V HA 0.252 4.372 4.120 -0.000 0.000 0.242 30 V C -0.402 175.571 176.094 -0.202 0.000 1.285 30 V CA -0.476 61.694 62.300 -0.216 0.000 0.991 30 V CB 0.252 31.771 31.823 -0.505 0.000 1.021 30 V HN 0.199 nan 8.190 nan 0.000 0.491 31 L N 5.100 126.254 121.223 -0.114 0.000 2.428 31 L HA 0.839 5.179 4.340 -0.000 0.000 0.190 31 L C 1.805 178.628 176.870 -0.079 0.000 1.255 31 L CA 1.683 56.500 54.840 -0.038 0.000 0.848 31 L CB 0.002 42.129 42.059 0.113 0.000 1.088 31 L HN 0.906 nan 8.230 nan 0.000 0.500 32 A N -3.088 119.707 122.820 -0.041 0.000 2.557 32 A HA 0.273 4.593 4.320 -0.000 0.000 0.183 32 A C 1.501 179.066 177.584 -0.032 0.000 1.851 32 A CA 0.756 52.759 52.037 -0.055 0.000 1.521 32 A CB -1.036 17.941 19.000 -0.039 0.000 1.343 32 A HN 0.659 nan 8.150 nan 0.000 0.335 33 G N -0.765 108.025 108.800 -0.016 0.000 2.343 33 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.264 33 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.264 33 G C 0.554 175.423 174.900 -0.052 0.000 0.989 33 G CA 1.740 46.803 45.100 -0.062 0.000 0.627 33 G HN 2.352 nan 8.290 nan 0.000 0.549 34 S N -1.833 113.850 115.700 -0.029 0.000 2.635 34 S HA 0.318 4.788 4.470 -0.000 0.000 0.327 34 S C -0.005 174.596 174.600 0.000 0.000 0.917 34 S CA 0.318 58.522 58.200 0.006 0.000 0.827 34 S CB 0.299 63.522 63.200 0.039 0.000 1.065 34 S HN 1.136 nan 8.310 nan 0.000 0.474 35 I N 5.501 126.072 120.570 0.002 0.000 3.883 35 I HA 0.434 4.604 4.170 -0.000 0.000 0.326 35 I C 0.159 176.283 176.117 0.011 0.000 1.283 35 I CA -0.286 61.014 61.300 -0.001 0.000 1.161 35 I CB 0.024 38.017 38.000 -0.011 0.000 1.012 35 I HN 0.724 nan 8.210 nan 0.000 0.421 36 I N 2.683 123.266 120.570 0.021 0.000 3.247 36 I HA -0.166 4.004 4.170 -0.000 0.000 0.309 36 I C 0.398 176.544 176.117 0.048 0.000 1.246 36 I CA 0.313 61.631 61.300 0.029 0.000 1.384 36 I CB -0.432 37.589 38.000 0.035 0.000 1.401 36 I HN 0.009 nan 8.210 nan 0.000 0.520 37 V N 7.225 127.169 119.914 0.051 0.000 3.561 37 V HA 0.380 4.500 4.120 -0.000 0.000 0.290 37 V C 1.113 177.314 176.094 0.180 0.000 1.052 37 V CA -0.759 61.604 62.300 0.104 0.000 0.973 37 V CB 0.934 32.756 31.823 -0.001 0.000 1.243 37 V HN 0.903 nan 8.190 nan 0.000 0.432 38 R N -0.925 119.785 120.500 0.351 0.000 4.000 38 R HA -0.177 4.163 4.340 -0.000 0.000 0.348 38 R C 0.147 176.472 176.300 0.042 0.000 1.204 38 R CA 1.403 57.636 56.100 0.221 0.000 0.987 38 R CB -2.343 28.006 30.300 0.082 0.000 1.446 38 R HN 0.990 nan 8.270 nan 0.000 0.555 39 Q N -0.276 119.502 119.800 -0.037 0.000 2.892 39 Q HA 0.635 4.975 4.340 -0.000 0.000 0.307 39 Q C -0.169 175.533 176.000 -0.496 0.000 1.039 39 Q CA -0.762 54.895 55.803 -0.242 0.000 0.792 39 Q CB 1.801 30.474 28.738 -0.109 0.000 1.504 39 Q HN -0.013 nan 8.270 nan 0.000 0.487 40 R N -1.242 118.974 120.500 -0.472 0.000 2.390 40 R HA 0.197 4.537 4.340 -0.000 0.000 0.201 40 R C 0.873 176.579 176.300 -0.990 0.000 0.908 40 R CA 1.163 56.847 56.100 -0.692 0.000 1.480 40 R CB -0.038 29.817 30.300 -0.741 0.000 1.681 40 R HN 0.805 nan 8.270 nan 0.000 0.464 41 G N -0.744 107.740 108.800 -0.526 0.000 2.720 41 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.204 41 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.204 41 G C 0.969 175.887 174.900 0.030 0.000 1.113 41 G CA 0.782 45.790 45.100 -0.154 0.000 0.805 41 G HN 0.193 nan 8.290 nan 0.000 0.536 42 T N 1.047 115.587 114.554 -0.024 0.000 2.822 42 T HA -0.020 4.330 4.350 -0.000 0.000 0.270 42 T C 0.842 175.581 174.700 0.065 0.000 1.064 42 T CA 1.086 63.206 62.100 0.032 0.000 1.131 42 T CB -0.009 68.865 68.868 0.010 0.000 0.858 42 T HN 0.065 nan 8.240 nan 0.000 0.483 43 K N 0.571 120.981 120.400 0.015 0.000 3.306 43 K HA 0.261 4.581 4.320 -0.000 0.000 0.169 43 K C -1.105 175.473 176.600 -0.038 0.000 1.110 43 K CA -0.556 55.751 56.287 0.034 0.000 0.783 43 K CB -0.060 32.459 32.500 0.031 0.000 0.958 43 K HN 0.149 nan 8.250 nan 0.000 0.581 44 F N 4.108 123.957 119.950 -0.169 0.000 2.623 44 F HA -0.076 4.451 4.527 0.000 0.000 0.383 44 F C 1.713 177.230 175.800 -0.472 0.000 1.077 44 F CA 0.153 57.907 58.000 -0.408 0.000 1.268 44 F CB 0.431 38.902 39.000 -0.881 0.000 1.053 44 F HN 0.349 nan 8.300 nan 0.000 0.571 45 H N 3.252 122.224 119.070 -0.164 0.000 2.929 45 H HA 0.506 5.062 4.556 -0.000 0.000 0.358 45 H C -0.274 174.994 175.328 -0.099 0.000 1.111 45 H CA -0.222 55.768 56.048 -0.097 0.000 1.409 45 H CB 0.084 29.825 29.762 -0.035 0.000 1.373 45 H HN 0.748 nan 8.280 nan 0.000 0.610 46 A N 0.767 123.567 122.820 -0.035 0.000 2.452 46 A HA 0.559 4.879 4.320 -0.000 0.000 0.294 46 A C 0.342 177.966 177.584 0.067 0.000 1.010 46 A CA 0.173 52.238 52.037 0.047 0.000 0.613 46 A CB 0.264 19.409 19.000 0.242 0.000 1.363 46 A HN 1.785 nan 8.150 nan 0.000 0.463 47 G N -0.797 108.045 108.800 0.071 0.000 2.682 47 G HA2 0.218 4.178 3.960 -0.000 0.000 0.256 47 G HA3 0.218 4.178 3.960 -0.000 0.000 0.256 47 G C 1.296 176.225 174.900 0.049 0.000 1.333 47 G CA 1.440 46.570 45.100 0.050 0.000 0.904 47 G HN 2.454 nan 8.290 nan 0.000 0.569 48 A N 0.043 122.889 122.820 0.044 0.000 2.076 48 A HA 0.023 4.343 4.320 -0.000 0.000 0.220 48 A C 1.475 179.094 177.584 0.059 0.000 1.160 48 A CA 2.132 54.195 52.037 0.044 0.000 0.653 48 A CB -0.742 18.285 19.000 0.046 0.000 0.801 48 A HN 1.461 nan 8.150 nan 0.000 0.455 49 N N -1.055 117.690 118.700 0.075 0.000 2.447 49 N HA 0.450 5.190 4.740 -0.000 0.000 0.271 49 N C 0.293 175.868 175.510 0.107 0.000 1.226 49 N CA 0.510 53.630 53.050 0.118 0.000 0.980 49 N CB 1.712 40.261 38.487 0.103 0.000 1.206 49 N HN 0.499 nan 8.380 nan 0.000 0.558 50 V N -5.396 114.607 119.914 0.148 0.000 6.762 50 V HA 0.343 4.463 4.120 -0.000 0.000 0.063 50 V C 1.323 177.512 176.094 0.159 0.000 0.851 50 V CA 0.279 62.665 62.300 0.144 0.000 0.732 50 V CB -1.319 30.562 31.823 0.097 0.000 1.259 50 V HN 0.892 nan 8.190 nan 0.000 0.707 51 G N -0.096 108.766 108.800 0.103 0.000 5.431 51 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.322 51 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.322 51 G C 1.797 176.739 174.900 0.071 0.000 1.370 51 G CA 2.247 47.453 45.100 0.178 0.000 0.963 51 G HN 2.451 nan 8.290 nan 0.000 0.797 52 C N 2.363 121.700 119.300 0.062 0.000 4.185 52 C HA 0.019 4.479 4.460 -0.000 0.000 0.297 52 C C 1.862 176.873 174.990 0.035 0.000 1.463 52 C CA 0.865 59.889 59.018 0.011 0.000 2.032 52 C CB -2.056 25.614 27.740 -0.116 0.000 1.282 52 C HN 2.413 nan 8.230 nan 0.000 0.770 53 G N 0.298 109.130 108.800 0.054 0.000 2.680 53 G HA2 0.206 4.166 3.960 -0.000 0.000 0.274 53 G HA3 0.206 4.166 3.960 -0.000 0.000 0.274 53 G C 0.862 175.750 174.900 -0.020 0.000 1.292 53 G CA 0.227 45.345 45.100 0.030 0.000 1.007 53 G HN 0.844 nan 8.290 nan 0.000 0.578 54 R N -0.128 120.345 120.500 -0.045 0.000 2.165 54 R HA -0.174 4.166 4.340 -0.000 0.000 0.254 54 R C 1.368 177.520 176.300 -0.248 0.000 1.153 54 R CA 1.893 57.934 56.100 -0.098 0.000 0.971 54 R CB -0.238 30.018 30.300 -0.074 0.000 0.878 54 R HN 0.689 nan 8.270 nan 0.000 0.449 55 D N -0.904 119.354 120.400 -0.237 0.000 2.460 55 D HA -0.007 4.633 4.640 -0.000 0.000 0.229 55 D C -0.030 176.069 176.300 -0.335 0.000 1.170 55 D CA -0.268 53.513 54.000 -0.366 0.000 0.827 55 D CB -0.152 40.540 40.800 -0.179 0.000 0.973 55 D HN 0.269 nan 8.370 nan 0.000 0.496 56 H N -1.921 117.120 119.070 -0.048 0.000 4.492 56 H HA -0.213 4.343 4.556 -0.000 0.000 0.142 56 H C 0.060 175.359 175.328 -0.050 0.000 0.772 56 H CA 1.312 57.319 56.048 -0.069 0.000 1.239 56 H CB -2.605 27.104 29.762 -0.088 0.000 0.868 56 H HN 0.282 nan 8.280 nan 0.000 0.450 57 T N 4.548 119.129 114.554 0.046 0.000 2.830 57 T HA 0.031 4.381 4.350 -0.000 0.000 0.282 57 T C 1.090 175.815 174.700 0.041 0.000 1.024 57 T CA -0.120 61.995 62.100 0.024 0.000 1.144 57 T CB 0.381 69.244 68.868 -0.008 0.000 1.035 57 T HN 0.095 nan 8.240 nan 0.000 0.507 58 L N 4.947 126.188 121.223 0.030 0.000 2.418 58 L HA 0.165 4.505 4.340 -0.000 0.000 0.274 58 L C 1.245 178.162 176.870 0.077 0.000 1.135 58 L CA 0.123 54.995 54.840 0.052 0.000 0.870 58 L CB -0.909 41.153 42.059 0.004 0.000 1.154 58 L HN 0.684 nan 8.230 nan 0.000 0.462 59 F N 4.313 124.260 119.950 -0.005 0.000 1.990 59 F HA -0.027 4.500 4.527 -0.000 0.000 0.297 59 F C 1.319 177.123 175.800 0.007 0.000 1.199 59 F CA 1.738 59.739 58.000 0.002 0.000 1.184 59 F CB 0.221 39.225 39.000 0.006 0.000 0.956 59 F HN 0.679 nan 8.300 nan 0.000 0.503 60 A N 0.344 123.404 122.820 0.399 0.000 3.033 60 A HA -0.052 4.268 4.320 -0.000 0.000 0.262 60 A C 0.421 178.242 177.584 0.395 0.000 1.301 60 A CA 0.302 52.481 52.037 0.238 0.000 0.727 60 A CB -2.083 16.948 19.000 0.052 0.000 1.094 60 A HN 0.455 nan 8.150 nan 0.000 0.374 61 K N 1.371 122.065 120.400 0.491 0.000 2.990 61 K HA 0.580 4.899 4.320 -0.000 0.000 0.348 61 K C 1.605 178.340 176.600 0.225 0.000 1.055 61 K CA 0.733 57.257 56.287 0.396 0.000 1.075 61 K CB -0.305 32.273 32.500 0.129 0.000 0.940 61 K HN 2.049 nan 8.250 nan 0.000 0.452 62 A N 1.570 124.474 122.820 0.140 0.000 2.653 62 A HA -0.124 4.196 4.320 -0.000 0.000 0.227 62 A C -0.366 177.263 177.584 0.076 0.000 1.066 62 A CA 0.464 52.556 52.037 0.090 0.000 0.771 62 A CB -0.609 18.427 19.000 0.059 0.000 0.980 62 A HN 0.500 nan 8.150 nan 0.000 0.507 63 D N 0.311 120.743 120.400 0.054 0.000 2.390 63 D HA 0.424 5.064 4.640 -0.000 0.000 0.236 63 D C 0.752 177.075 176.300 0.039 0.000 1.189 63 D CA 1.769 55.792 54.000 0.038 0.000 0.887 63 D CB 0.720 41.533 40.800 0.022 0.000 1.198 63 D HN 1.111 nan 8.370 nan 0.000 0.444 64 G N 0.184 109.006 108.800 0.037 0.000 2.332 64 G HA2 0.030 3.990 3.960 -0.000 0.000 0.265 64 G HA3 0.030 3.990 3.960 -0.000 0.000 0.265 64 G C -1.135 173.798 174.900 0.055 0.000 1.329 64 G CA -0.780 44.344 45.100 0.041 0.000 0.949 64 G HN 0.384 nan 8.290 nan 0.000 0.476 65 K N -0.982 119.455 120.400 0.061 0.000 2.210 65 K HA 0.760 5.080 4.320 -0.000 0.000 0.236 65 K C -0.664 175.988 176.600 0.086 0.000 1.016 65 K CA -0.732 55.604 56.287 0.082 0.000 0.913 65 K CB 2.078 34.623 32.500 0.074 0.000 1.141 65 K HN 0.341 nan 8.250 nan 0.000 0.462 66 V N 1.641 121.619 119.914 0.108 0.000 2.628 66 V HA 0.189 4.309 4.120 -0.000 0.000 0.306 66 V C 0.485 176.643 176.094 0.107 0.000 1.045 66 V CA -0.543 61.804 62.300 0.079 0.000 0.905 66 V CB 1.651 33.526 31.823 0.088 0.000 0.997 66 V HN 0.717 nan 8.190 nan 0.000 0.436 67 K N 2.404 122.845 120.400 0.069 0.000 2.286 67 K HA 0.380 4.700 4.320 -0.000 0.000 0.203 67 K C 0.117 176.862 176.600 0.242 0.000 1.078 67 K CA 0.232 56.593 56.287 0.123 0.000 0.957 67 K CB -0.014 32.533 32.500 0.078 0.000 1.018 67 K HN 0.418 nan 8.250 nan 0.000 0.484 68 F N 1.779 121.762 119.950 0.055 0.000 2.890 68 F HA -0.232 4.295 4.527 -0.000 0.000 0.333 68 F C -0.045 175.791 175.800 0.060 0.000 1.012 68 F CA 0.396 58.429 58.000 0.055 0.000 1.090 68 F CB -1.420 37.601 39.000 0.034 0.000 1.281 68 F HN 0.160 nan 8.300 nan 0.000 0.786 69 E N -0.382 119.937 120.200 0.199 0.000 2.973 69 E HA 0.326 4.676 4.350 -0.000 0.000 0.279 69 E C 0.742 177.438 176.600 0.158 0.000 1.473 69 E CA 0.418 56.906 56.400 0.146 0.000 1.251 69 E CB 0.737 30.497 29.700 0.099 0.000 1.063 69 E HN 0.197 nan 8.360 nan 0.000 0.685 70 V N 0.509 120.479 119.914 0.092 0.000 3.823 70 V HA 0.087 4.207 4.120 -0.000 0.000 0.511 70 V C -1.216 174.876 176.094 -0.004 0.000 1.722 70 V CA -0.115 62.232 62.300 0.077 0.000 2.032 70 V CB 0.226 32.087 31.823 0.062 0.000 1.128 70 V HN 0.356 nan 8.190 nan 0.000 0.581 71 K N 0.997 121.349 120.400 -0.079 0.000 2.098 71 K HA 0.886 5.206 4.320 -0.000 0.000 0.244 71 K C 0.287 176.642 176.600 -0.409 0.000 1.014 71 K CA 0.630 56.791 56.287 -0.209 0.000 0.917 71 K CB 1.299 33.660 32.500 -0.231 0.000 1.072 71 K HN 0.810 nan 8.250 nan 0.000 0.477 72 G N 0.913 109.470 108.800 -0.405 0.000 2.742 72 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 72 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 72 G C -2.873 171.885 174.900 -0.237 0.000 1.220 72 G CA -1.379 43.434 45.100 -0.480 0.000 0.783 72 G HN 0.362 nan 8.290 nan 0.000 0.646 73 P HA 0.208 nan 4.420 nan 0.000 0.255 73 P C 0.301 177.565 177.300 -0.061 0.000 1.173 73 P CA 0.981 64.020 63.100 -0.101 0.000 0.780 73 P CB 0.351 32.001 31.700 -0.084 0.000 0.758 74 K N 4.154 124.530 120.400 -0.041 0.000 6.228 74 K HA -0.330 3.990 4.320 -0.000 0.000 0.581 74 K C 0.555 177.160 176.600 0.008 0.000 1.437 74 K CA 0.800 57.081 56.287 -0.010 0.000 1.549 74 K CB -1.306 31.197 32.500 0.004 0.000 1.807 74 K HN 0.823 nan 8.250 nan 0.000 0.358 75 N N 1.421 120.128 118.700 0.011 0.000 1.347 75 N HA -0.343 4.397 4.740 -0.000 0.000 0.141 75 N C -1.420 174.133 175.510 0.072 0.000 0.677 75 N CA 1.870 54.946 53.050 0.043 0.000 1.016 75 N CB -0.220 38.306 38.487 0.065 0.000 1.268 75 N HN 0.820 nan 8.380 nan 0.000 0.487 76 R N 0.053 120.644 120.500 0.152 0.000 2.022 76 R HA -0.143 4.197 4.340 -0.000 0.000 0.372 76 R C 0.507 177.047 176.300 0.400 0.000 1.161 76 R CA 1.045 57.320 56.100 0.291 0.000 0.928 76 R CB -0.932 29.493 30.300 0.208 0.000 2.817 76 R HN 0.607 nan 8.270 nan 0.000 0.489 77 K N 1.756 122.372 120.400 0.360 0.000 1.977 77 K HA -0.074 4.246 4.320 -0.000 0.000 0.231 77 K C 0.253 177.114 176.600 0.434 0.000 1.040 77 K CA 2.306 58.785 56.287 0.320 0.000 1.029 77 K CB -0.290 32.363 32.500 0.254 0.000 0.737 77 K HN 0.513 nan 8.250 nan 0.000 0.446 78 F N -1.467 118.577 119.950 0.156 0.000 2.174 78 F HA -0.152 4.375 4.527 -0.000 0.000 0.496 78 F C -0.467 175.346 175.800 0.022 0.000 1.258 78 F CA -0.172 57.869 58.000 0.068 0.000 1.597 78 F CB -0.960 38.014 39.000 -0.044 0.000 2.532 78 F HN 0.060 nan 8.300 nan 0.000 0.732 79 I N 3.647 124.245 120.570 0.047 0.000 2.353 79 I HA 0.495 4.665 4.170 -0.000 0.000 0.293 79 I C 0.365 176.454 176.117 -0.046 0.000 0.992 79 I CA -0.176 61.062 61.300 -0.104 0.000 1.268 79 I CB 1.532 39.333 38.000 -0.331 0.000 1.387 79 I HN 0.479 nan 8.210 nan 0.000 0.478 80 S N 6.822 122.497 115.700 -0.041 0.000 2.634 80 S HA 0.840 5.310 4.470 -0.000 0.000 0.296 80 S C -0.549 174.044 174.600 -0.010 0.000 1.104 80 S CA -0.838 57.364 58.200 0.004 0.000 0.920 80 S CB 2.336 65.560 63.200 0.040 0.000 1.111 80 S HN 0.563 nan 8.310 nan 0.000 0.493 81 I N -1.000 119.581 120.570 0.019 0.000 2.531 81 I HA 0.559 4.729 4.170 -0.000 0.000 0.283 81 I C -0.327 175.814 176.117 0.040 0.000 1.083 81 I CA -0.716 60.603 61.300 0.031 0.000 1.071 81 I CB 1.378 39.403 38.000 0.041 0.000 1.210 81 I HN 0.927 nan 8.210 nan 0.000 0.450 82 E N 6.253 126.478 120.200 0.042 0.000 3.029 82 E HA 0.867 5.217 4.350 -0.000 0.000 0.249 82 E C -0.417 176.207 176.600 0.040 0.000 1.089 82 E CA -1.034 55.388 56.400 0.038 0.000 1.089 82 E CB 1.239 30.960 29.700 0.035 0.000 1.428 82 E HN 0.670 nan 8.360 nan 0.000 0.555 83 A N -0.040 122.800 122.820 0.034 0.000 2.373 83 A HA 0.372 4.692 4.320 -0.000 0.000 0.291 83 A C -0.167 177.436 177.584 0.031 0.000 1.171 83 A CA -0.789 51.267 52.037 0.032 0.000 0.922 83 A CB 0.704 19.719 19.000 0.025 0.000 1.400 83 A HN 0.673 nan 8.150 nan 0.000 0.474 84 E N 0.000 120.216 120.200 0.027 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.416 56.400 0.026 0.000 0.976 84 E CB 0.000 29.714 29.700 0.023 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440