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 2qba_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 -0.001 0.000 0.946 6 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 7 G N -1.466 107.334 108.800 -0.001 0.000 2.225 7 G HA2 0.228 4.188 3.960 -0.000 0.000 0.267 7 G HA3 0.228 4.188 3.960 -0.000 0.000 0.267 7 G C 0.410 175.309 174.900 -0.001 0.000 1.024 7 G CA 1.696 46.796 45.100 -0.001 0.000 0.784 7 G HN 2.260 nan 8.290 nan 0.000 0.507 8 S N -1.642 114.058 115.700 -0.001 0.000 2.590 8 S HA 0.750 5.220 4.470 -0.000 0.000 0.286 8 S C -0.386 174.213 174.600 -0.001 0.000 1.147 8 S CA 0.976 59.175 58.200 -0.001 0.000 0.963 8 S CB 1.467 64.667 63.200 -0.001 0.000 1.124 8 S HN 1.955 nan 8.310 nan 0.000 0.458 9 T N 3.398 117.951 114.554 -0.001 0.000 2.493 9 T HA 0.370 4.720 4.350 -0.000 0.000 0.211 9 T C -1.335 173.364 174.700 -0.002 0.000 1.945 9 T CA 0.756 62.856 62.100 -0.001 0.000 0.927 9 T CB -0.817 68.050 68.868 -0.001 0.000 2.324 9 T HN 1.261 nan 8.240 nan 0.000 0.361 10 R N 0.730 121.229 120.500 -0.002 0.000 3.645 10 R HA 0.146 4.486 4.340 -0.000 0.000 0.571 10 R C -0.681 175.618 176.300 -0.002 0.000 0.241 10 R CA 1.174 57.272 56.100 -0.002 0.000 1.765 10 R CB -1.424 28.875 30.300 -0.002 0.000 0.977 10 R HN 1.118 nan 8.270 nan 0.000 0.578 11 N N -2.750 115.948 118.700 -0.002 0.000 4.409 11 N HA 0.389 5.129 4.740 -0.000 0.000 0.208 11 N C -0.467 175.042 175.510 -0.003 0.000 1.233 11 N CA 0.402 53.451 53.050 -0.003 0.000 0.881 11 N CB 0.668 39.154 38.487 -0.002 0.000 1.507 11 N HN 0.755 nan 8.380 nan 0.000 0.511 12 G N 0.507 109.305 108.800 -0.003 0.000 2.486 12 G HA2 0.447 4.407 3.960 -0.000 0.000 0.272 12 G HA3 0.447 4.407 3.960 -0.000 0.000 0.272 12 G C 0.150 175.047 174.900 -0.004 0.000 1.426 12 G CA 0.465 45.563 45.100 -0.004 0.000 1.058 12 G HN 0.657 nan 8.290 nan 0.000 0.531 13 R N -1.950 118.547 120.500 -0.005 0.000 3.287 13 R HA 0.373 4.713 4.340 -0.000 0.000 0.221 13 R C 1.290 177.587 176.300 -0.005 0.000 1.684 13 R CA -0.067 56.031 56.100 -0.005 0.000 0.976 13 R CB -0.223 30.074 30.300 -0.006 0.000 2.102 13 R HN 0.485 nan 8.270 nan 0.000 0.541 14 D N -0.059 120.338 120.400 -0.005 0.000 2.062 14 D HA -0.017 4.623 4.640 -0.000 0.000 0.249 14 D C -0.578 175.718 176.300 -0.006 0.000 1.114 14 D CA 2.374 56.371 54.000 -0.006 0.000 0.990 14 D CB -0.117 40.679 40.800 -0.006 0.000 1.442 14 D HN 0.406 nan 8.370 nan 0.000 0.533 15 S N -0.273 115.422 115.700 -0.008 0.000 3.385 15 S HA -0.115 4.355 4.470 -0.000 0.000 0.613 15 S C 0.555 175.150 174.600 -0.007 0.000 0.653 15 S CA 0.268 58.464 58.200 -0.008 0.000 1.401 15 S CB -0.421 62.775 63.200 -0.008 0.000 1.031 15 S HN 0.318 nan 8.310 nan 0.000 0.883 16 E N 2.512 122.708 120.200 -0.008 0.000 2.022 16 E HA 0.311 4.661 4.350 -0.000 0.000 0.190 16 E C 1.192 177.789 176.600 -0.004 0.000 0.973 16 E CA 0.751 57.147 56.400 -0.007 0.000 0.816 16 E CB -0.724 28.970 29.700 -0.010 0.000 0.781 16 E HN 1.829 nan 8.360 nan 0.000 0.456 17 A N 1.506 124.323 122.820 -0.005 0.000 2.060 17 A HA -0.154 4.166 4.320 -0.000 0.000 0.267 17 A C 0.110 177.697 177.584 0.005 0.000 1.378 17 A CA 1.488 53.525 52.037 -0.000 0.000 0.733 17 A CB -1.598 17.403 19.000 0.001 0.000 1.188 17 A HN 0.192 nan 8.150 nan 0.000 0.311 18 K N -1.066 119.339 120.400 0.007 0.000 2.544 18 K HA 0.676 4.996 4.320 -0.000 0.000 0.282 18 K C -0.778 175.839 176.600 0.029 0.000 1.020 18 K CA -0.839 55.458 56.287 0.017 0.000 0.830 18 K CB 0.601 33.106 32.500 0.009 0.000 1.521 18 K HN 0.460 nan 8.250 nan 0.000 0.376 19 R N 1.289 121.820 120.500 0.051 0.000 2.347 19 R HA 0.345 4.685 4.340 -0.000 0.000 0.304 19 R C 0.222 176.533 176.300 0.019 0.000 1.072 19 R CA 0.151 56.303 56.100 0.088 0.000 0.980 19 R CB -0.071 30.331 30.300 0.171 0.000 0.986 19 R HN 0.457 nan 8.270 nan 0.000 0.448 20 L N 0.626 121.824 121.223 -0.042 0.000 2.766 20 L HA 0.376 4.716 4.340 -0.000 0.000 0.242 20 L C 0.952 177.632 176.870 -0.316 0.000 1.136 20 L CA 0.028 54.790 54.840 -0.129 0.000 0.933 20 L CB 0.766 42.749 42.059 -0.126 0.000 1.241 20 L HN 0.774 nan 8.230 nan 0.000 0.522 21 G N 1.257 109.881 108.800 -0.293 0.000 4.904 21 G HA2 0.365 4.325 3.960 -0.000 0.000 0.265 21 G HA3 0.365 4.325 3.960 -0.000 0.000 0.265 21 G C 0.030 174.906 174.900 -0.040 0.000 1.227 21 G CA -0.241 44.490 45.100 -0.616 0.000 0.926 21 G HN -0.034 nan 8.290 nan 0.000 0.581 22 V N 0.145 120.184 119.914 0.209 0.000 2.506 22 V HA 0.374 4.494 4.120 -0.000 0.000 0.296 22 V C 0.623 177.065 176.094 0.580 0.000 1.004 22 V CA -0.274 62.304 62.300 0.464 0.000 1.150 22 V CB -0.315 31.670 31.823 0.270 0.000 0.911 22 V HN 1.356 nan 8.190 nan 0.000 0.476 23 K N 2.396 123.200 120.400 0.673 0.000 1.226 23 K HA -0.264 4.056 4.320 -0.000 0.000 0.750 23 K C 0.053 176.880 176.600 0.377 0.000 1.872 23 K CA 1.022 57.593 56.287 0.473 0.000 1.268 23 K CB -0.600 32.065 32.500 0.274 0.000 2.312 23 K HN 1.717 nan 8.250 nan 0.000 0.456 24 R N 0.501 121.133 120.500 0.220 0.000 2.598 24 R HA 0.333 4.673 4.340 -0.000 0.000 0.266 24 R C -0.740 175.670 176.300 0.183 0.000 0.977 24 R CA 1.460 57.651 56.100 0.152 0.000 1.097 24 R CB -0.087 30.250 30.300 0.062 0.000 0.911 24 R HN 0.477 nan 8.270 nan 0.000 0.419 25 F N -0.189 119.770 119.950 0.015 0.000 2.985 25 F HA 0.427 4.954 4.527 -0.000 0.000 0.322 25 F C 1.448 177.246 175.800 -0.002 0.000 1.187 25 F CA -0.091 57.914 58.000 0.009 0.000 0.910 25 F CB 1.148 40.152 39.000 0.006 0.000 1.411 25 F HN 0.564 nan 8.300 nan 0.000 0.492 26 G N 0.091 109.061 108.800 0.284 0.000 2.448 26 G HA2 0.191 4.151 3.960 -0.000 0.000 0.219 26 G HA3 0.191 4.151 3.960 -0.000 0.000 0.219 26 G C 0.851 175.817 174.900 0.110 0.000 1.127 26 G CA 0.433 45.618 45.100 0.143 0.000 0.766 26 G HN 1.506 nan 8.290 nan 0.000 0.552 27 G N 0.219 109.100 108.800 0.135 0.000 2.220 27 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.248 27 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.248 27 G C 0.074 174.975 174.900 0.003 0.000 0.791 27 G CA 0.588 45.713 45.100 0.041 0.000 1.197 27 G HN 0.569 nan 8.290 nan 0.000 0.336 28 E N 0.626 120.813 120.200 -0.022 0.000 2.397 28 E HA 0.498 4.848 4.350 -0.000 0.000 0.254 28 E C 1.869 178.432 176.600 -0.063 0.000 1.231 28 E CA -0.014 56.367 56.400 -0.032 0.000 0.954 28 E CB 0.312 29.991 29.700 -0.036 0.000 1.024 28 E HN 0.193 nan 8.360 nan 0.000 0.481 29 S N -0.747 114.926 115.700 -0.044 0.000 2.444 29 S HA -0.121 4.349 4.470 -0.000 0.000 0.244 29 S C 0.385 174.909 174.600 -0.127 0.000 1.025 29 S CA 1.119 59.296 58.200 -0.039 0.000 0.995 29 S CB -0.228 62.971 63.200 -0.001 0.000 0.781 29 S HN 0.379 nan 8.310 nan 0.000 0.496 30 V N 0.690 120.475 119.914 -0.215 0.000 3.029 30 V HA 0.272 4.392 4.120 -0.000 0.000 0.252 30 V C -0.443 175.448 176.094 -0.338 0.000 1.161 30 V CA -0.518 61.503 62.300 -0.465 0.000 0.948 30 V CB 0.057 31.519 31.823 -0.602 0.000 1.055 30 V HN 0.229 nan 8.190 nan 0.000 0.496 31 L N 4.837 125.876 121.223 -0.307 0.000 2.737 31 L HA 0.857 5.197 4.340 -0.000 0.000 0.182 31 L C 1.704 178.437 176.870 -0.228 0.000 1.361 31 L CA 1.019 55.726 54.840 -0.221 0.000 0.955 31 L CB -0.170 41.774 42.059 -0.192 0.000 1.267 31 L HN 0.790 nan 8.230 nan 0.000 0.572 32 A N -2.071 120.617 122.820 -0.219 0.000 3.512 32 A HA 0.289 4.609 4.320 -0.000 0.000 0.183 32 A C 1.413 178.906 177.584 -0.153 0.000 1.313 32 A CA 0.742 52.679 52.037 -0.168 0.000 1.279 32 A CB -1.014 17.912 19.000 -0.124 0.000 0.987 32 A HN 0.711 nan 8.150 nan 0.000 0.455 33 G N -0.789 107.906 108.800 -0.175 0.000 2.238 33 G HA2 0.011 3.971 3.960 -0.000 0.000 0.270 33 G HA3 0.011 3.971 3.960 -0.000 0.000 0.270 33 G C 0.506 175.374 174.900 -0.053 0.000 0.977 33 G CA 1.750 46.752 45.100 -0.162 0.000 0.639 33 G HN 2.330 nan 8.290 nan 0.000 0.544 34 S N -1.534 114.142 115.700 -0.040 0.000 2.484 34 S HA 0.360 4.830 4.470 -0.000 0.000 0.330 34 S C -0.422 174.179 174.600 0.002 0.000 0.882 34 S CA 0.155 58.368 58.200 0.022 0.000 0.851 34 S CB 0.297 63.539 63.200 0.071 0.000 1.146 34 S HN 1.086 nan 8.310 nan 0.000 0.466 35 I N 5.807 126.378 120.570 0.003 0.000 3.762 35 I HA 0.447 4.617 4.170 -0.000 0.000 0.333 35 I C -0.365 175.757 176.117 0.009 0.000 1.566 35 I CA -0.436 60.863 61.300 -0.001 0.000 1.129 35 I CB 0.000 37.992 38.000 -0.014 0.000 1.218 35 I HN 0.689 nan 8.210 nan 0.000 0.456 36 I N 2.431 123.012 120.570 0.018 0.000 2.906 36 I HA -0.033 4.137 4.170 -0.000 0.000 0.312 36 I C 0.727 176.858 176.117 0.024 0.000 1.169 36 I CA -0.055 61.255 61.300 0.017 0.000 2.267 36 I CB -0.731 37.280 38.000 0.017 0.000 1.624 36 I HN 0.008 nan 8.210 nan 0.000 1.067 37 V N 5.929 125.862 119.914 0.031 0.000 3.747 37 V HA -0.072 4.048 4.120 -0.000 0.000 0.299 37 V C 1.439 177.599 176.094 0.109 0.000 1.103 37 V CA -0.355 61.984 62.300 0.066 0.000 1.154 37 V CB 0.027 31.856 31.823 0.010 0.000 1.127 37 V HN 0.908 nan 8.190 nan 0.000 0.482 38 R N -1.010 119.648 120.500 0.264 0.000 3.758 38 R HA -0.199 4.141 4.340 -0.000 0.000 0.299 38 R C -0.040 176.274 176.300 0.024 0.000 1.182 38 R CA 1.318 57.556 56.100 0.230 0.000 0.809 38 R CB -2.317 28.029 30.300 0.077 0.000 1.249 38 R HN 1.023 nan 8.270 nan 0.000 0.497 39 Q N -0.794 118.956 119.800 -0.084 0.000 2.587 39 Q HA 0.674 5.014 4.340 -0.000 0.000 0.293 39 Q C -0.147 175.539 176.000 -0.524 0.000 1.083 39 Q CA -0.988 54.657 55.803 -0.263 0.000 0.792 39 Q CB 2.191 30.847 28.738 -0.137 0.000 1.484 39 Q HN 0.130 nan 8.270 nan 0.000 0.446 40 R N -0.281 119.902 120.500 -0.527 0.000 2.707 40 R HA 0.118 4.458 4.340 -0.000 0.000 0.101 40 R C 1.184 176.696 176.300 -1.313 0.000 0.851 40 R CA 0.966 56.588 56.100 -0.797 0.000 2.367 40 R CB 0.001 29.906 30.300 -0.658 0.000 1.548 40 R HN 0.824 nan 8.270 nan 0.000 0.505 41 G N -0.373 107.991 108.800 -0.726 0.000 2.719 41 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.211 41 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.211 41 G C 1.053 175.848 174.900 -0.174 0.000 1.140 41 G CA 0.715 45.572 45.100 -0.405 0.000 0.790 41 G HN 0.174 nan 8.290 nan 0.000 0.529 42 T N 0.763 115.208 114.554 -0.181 0.000 2.833 42 T HA 0.038 4.388 4.350 -0.000 0.000 0.269 42 T C 0.572 175.256 174.700 -0.028 0.000 1.054 42 T CA 1.001 63.058 62.100 -0.071 0.000 1.135 42 T CB 0.027 68.856 68.868 -0.065 0.000 0.869 42 T HN 0.015 nan 8.240 nan 0.000 0.466 43 K N 0.760 121.099 120.400 -0.100 0.000 2.762 43 K HA 0.303 4.623 4.320 -0.000 0.000 0.272 43 K C -1.665 174.860 176.600 -0.125 0.000 1.093 43 K CA -0.439 55.839 56.287 -0.015 0.000 1.048 43 K CB 0.593 33.128 32.500 0.058 0.000 1.304 43 K HN 0.082 nan 8.250 nan 0.000 0.511 44 F N 3.860 123.661 119.950 -0.249 0.000 2.443 44 F HA 0.113 4.640 4.527 -0.000 0.000 0.353 44 F C 1.462 177.126 175.800 -0.226 0.000 1.101 44 F CA -0.171 57.531 58.000 -0.496 0.000 1.226 44 F CB 0.611 38.588 39.000 -1.706 0.000 1.140 44 F HN 0.334 nan 8.300 nan 0.000 0.557 45 H N 2.505 121.630 119.070 0.092 0.000 2.975 45 H HA 0.572 5.128 4.556 -0.000 0.000 0.303 45 H C -0.458 175.049 175.328 0.299 0.000 1.023 45 H CA -0.504 55.641 56.048 0.160 0.000 1.473 45 H CB -0.393 29.451 29.762 0.137 0.000 1.498 45 H HN 0.648 nan 8.280 nan 0.000 0.549 46 A N 2.423 125.420 122.820 0.296 0.000 2.602 46 A HA 0.704 5.024 4.320 -0.000 0.000 0.290 46 A C 0.505 178.180 177.584 0.153 0.000 1.114 46 A CA -0.217 51.978 52.037 0.262 0.000 0.683 46 A CB 1.108 20.358 19.000 0.418 0.000 1.281 46 A HN 1.399 nan 8.150 nan 0.000 0.416 47 G N -0.564 108.292 108.800 0.093 0.000 2.641 47 G HA2 0.203 4.163 3.960 -0.000 0.000 0.254 47 G HA3 0.203 4.163 3.960 -0.000 0.000 0.254 47 G C 1.263 176.206 174.900 0.073 0.000 1.315 47 G CA 1.234 46.370 45.100 0.061 0.000 0.907 47 G HN 2.355 nan 8.290 nan 0.000 0.572 48 A N 0.116 122.971 122.820 0.058 0.000 1.958 48 A HA -0.091 4.229 4.320 -0.000 0.000 0.221 48 A C 1.578 179.221 177.584 0.098 0.000 1.178 48 A CA 2.335 54.411 52.037 0.066 0.000 0.642 48 A CB -0.683 18.346 19.000 0.049 0.000 0.816 48 A HN 1.728 nan 8.150 nan 0.000 0.453 49 N N -0.843 117.913 118.700 0.093 0.000 2.530 49 N HA 0.325 5.065 4.740 -0.000 0.000 0.277 49 N C 0.186 175.805 175.510 0.181 0.000 1.168 49 N CA 0.635 53.762 53.050 0.127 0.000 0.979 49 N CB 1.580 40.098 38.487 0.051 0.000 1.141 49 N HN 0.401 nan 8.380 nan 0.000 0.459 50 V N -1.116 118.953 119.914 0.258 0.000 6.461 50 V HA 0.393 4.513 4.120 -0.000 0.000 0.056 50 V C 1.521 177.760 176.094 0.242 0.000 0.807 50 V CA 0.102 62.555 62.300 0.254 0.000 1.042 50 V CB -1.001 30.945 31.823 0.204 0.000 1.959 50 V HN 0.772 nan 8.190 nan 0.000 0.566 51 G N -0.002 108.854 108.800 0.092 0.000 5.186 51 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.291 51 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.291 51 G C 1.646 176.518 174.900 -0.046 0.000 1.394 51 G CA 2.159 47.212 45.100 -0.078 0.000 1.121 51 G HN 2.515 nan 8.290 nan 0.000 0.802 52 C N 2.104 121.422 119.300 0.030 0.000 3.690 52 C HA 0.150 4.610 4.460 -0.000 0.000 0.295 52 C C 1.624 176.576 174.990 -0.064 0.000 1.283 52 C CA 0.540 59.516 59.018 -0.069 0.000 2.212 52 C CB -2.124 25.413 27.740 -0.338 0.000 1.407 52 C HN 2.421 nan 8.230 nan 0.000 0.595 53 G N 2.335 111.128 108.800 -0.011 0.000 2.825 53 G HA2 0.227 4.187 3.960 -0.000 0.000 0.241 53 G HA3 0.227 4.187 3.960 -0.000 0.000 0.241 53 G C 0.867 175.710 174.900 -0.095 0.000 1.239 53 G CA 0.198 45.273 45.100 -0.041 0.000 0.859 53 G HN 0.987 nan 8.290 nan 0.000 0.598 54 R N 0.318 120.752 120.500 -0.109 0.000 2.189 54 R HA -0.183 4.157 4.340 -0.000 0.000 0.252 54 R C 1.378 177.486 176.300 -0.320 0.000 1.134 54 R CA 1.891 57.893 56.100 -0.163 0.000 0.954 54 R CB -0.420 29.808 30.300 -0.121 0.000 0.890 54 R HN 0.710 nan 8.270 nan 0.000 0.443 55 D N 1.437 121.683 120.400 -0.257 0.000 3.085 55 D HA -0.052 4.588 4.640 -0.000 0.000 0.243 55 D C -0.523 175.627 176.300 -0.250 0.000 1.232 55 D CA -0.183 53.628 54.000 -0.316 0.000 0.913 55 D CB -0.571 40.138 40.800 -0.152 0.000 1.108 55 D HN 0.303 nan 8.370 nan 0.000 0.468 56 H N -0.758 118.269 119.070 -0.072 0.000 2.258 56 H HA -0.169 4.387 4.556 -0.000 0.000 0.327 56 H C -0.454 174.831 175.328 -0.072 0.000 0.979 56 H CA 1.000 56.989 56.048 -0.098 0.000 1.096 56 H CB -2.323 27.372 29.762 -0.111 0.000 1.563 56 H HN 0.227 nan 8.280 nan 0.000 0.373 57 T N 3.238 117.805 114.554 0.022 0.000 2.756 57 T HA 0.213 4.563 4.350 -0.000 0.000 0.290 57 T C 1.013 175.740 174.700 0.045 0.000 0.985 57 T CA -0.971 61.143 62.100 0.024 0.000 0.955 57 T CB 1.170 70.045 68.868 0.012 0.000 0.930 57 T HN 0.132 nan 8.240 nan 0.000 0.451 58 L N 5.408 126.651 121.223 0.034 0.000 2.774 58 L HA 0.032 4.372 4.340 -0.000 0.000 0.284 58 L C 1.366 178.274 176.870 0.063 0.000 1.149 58 L CA 0.372 55.243 54.840 0.052 0.000 1.069 58 L CB -1.893 40.173 42.059 0.012 0.000 1.407 58 L HN 0.704 nan 8.230 nan 0.000 0.460 59 F N 4.417 124.352 119.950 -0.024 0.000 2.024 59 F HA -0.166 4.361 4.527 -0.000 0.000 0.296 59 F C 1.403 177.188 175.800 -0.024 0.000 1.137 59 F CA 1.431 59.416 58.000 -0.024 0.000 1.200 59 F CB 0.156 39.146 39.000 -0.016 0.000 0.954 59 F HN 0.669 nan 8.300 nan 0.000 0.497 60 A N 0.290 123.095 122.820 -0.025 0.000 2.341 60 A HA -0.052 4.268 4.320 -0.000 0.000 0.636 60 A C 0.328 177.769 177.584 -0.238 0.000 0.342 60 A CA 0.349 52.302 52.037 -0.139 0.000 0.246 60 A CB -1.878 16.978 19.000 -0.241 0.000 3.675 60 A HN 0.553 nan 8.150 nan 0.000 0.511 61 K N 1.753 122.267 120.400 0.189 0.000 3.063 61 K HA 0.720 5.040 4.320 -0.000 0.000 0.353 61 K C 1.546 178.202 176.600 0.092 0.000 1.008 61 K CA 0.604 57.069 56.287 0.298 0.000 1.228 61 K CB -0.231 32.438 32.500 0.282 0.000 1.165 61 K HN 2.092 nan 8.250 nan 0.000 0.495 62 A N 1.610 124.492 122.820 0.103 0.000 2.632 62 A HA -0.115 4.205 4.320 -0.000 0.000 0.229 62 A C -0.385 177.214 177.584 0.024 0.000 1.047 62 A CA 0.385 52.455 52.037 0.055 0.000 0.754 62 A CB -0.599 18.433 19.000 0.053 0.000 0.969 62 A HN 0.519 nan 8.150 nan 0.000 0.509 63 D N 0.244 120.653 120.400 0.015 0.000 2.406 63 D HA 0.374 5.014 4.640 -0.000 0.000 0.234 63 D C 0.843 177.152 176.300 0.015 0.000 1.196 63 D CA 1.931 55.936 54.000 0.008 0.000 0.881 63 D CB 0.673 41.480 40.800 0.012 0.000 1.205 63 D HN 0.992 nan 8.370 nan 0.000 0.453 64 G N 0.228 109.039 108.800 0.017 0.000 2.513 64 G HA2 0.205 4.165 3.960 -0.000 0.000 0.182 64 G HA3 0.205 4.165 3.960 -0.000 0.000 0.182 64 G C -1.513 173.407 174.900 0.033 0.000 1.190 64 G CA -0.696 44.417 45.100 0.022 0.000 0.987 64 G HN 0.385 nan 8.290 nan 0.000 0.479 65 K N 0.213 120.633 120.400 0.033 0.000 2.507 65 K HA 0.604 4.924 4.320 -0.000 0.000 0.251 65 K C -0.311 176.314 176.600 0.041 0.000 0.943 65 K CA -0.736 55.582 56.287 0.052 0.000 0.794 65 K CB 2.996 35.523 32.500 0.045 0.000 1.188 65 K HN 0.459 nan 8.250 nan 0.000 0.428 66 V N 2.686 122.634 119.914 0.057 0.000 2.901 66 V HA -0.057 4.063 4.120 -0.000 0.000 0.307 66 V C 1.133 177.232 176.094 0.010 0.000 1.084 66 V CA 0.337 62.625 62.300 -0.020 0.000 1.184 66 V CB 0.818 32.628 31.823 -0.022 0.000 0.941 66 V HN 0.819 nan 8.190 nan 0.000 0.493 67 K N 2.014 122.379 120.400 -0.059 0.000 2.354 67 K HA 0.345 4.665 4.320 -0.000 0.000 0.210 67 K C -0.307 176.404 176.600 0.186 0.000 1.184 67 K CA -0.135 56.184 56.287 0.053 0.000 0.880 67 K CB 0.177 32.700 32.500 0.039 0.000 1.328 67 K HN 0.383 nan 8.250 nan 0.000 0.466 68 F N 1.476 121.478 119.950 0.087 0.000 2.168 68 F HA -0.203 4.324 4.527 -0.000 0.000 0.451 68 F C 0.108 175.962 175.800 0.090 0.000 1.209 68 F CA 0.619 58.675 58.000 0.092 0.000 1.469 68 F CB -1.021 38.025 39.000 0.076 0.000 2.294 68 F HN 0.280 nan 8.300 nan 0.000 0.741 69 E N 0.706 121.076 120.200 0.284 0.000 3.158 69 E HA 0.785 5.135 4.350 -0.000 0.000 0.260 69 E C 0.512 177.233 176.600 0.202 0.000 0.630 69 E CA -0.220 56.298 56.400 0.196 0.000 1.795 69 E CB 1.303 31.081 29.700 0.131 0.000 1.938 69 E HN 0.297 nan 8.360 nan 0.000 0.442 70 V N -0.719 119.290 119.914 0.158 0.000 3.668 70 V HA 0.019 4.139 4.120 -0.000 0.000 0.261 70 V C -1.044 175.100 176.094 0.084 0.000 1.790 70 V CA 0.031 62.425 62.300 0.156 0.000 1.119 70 V CB 0.244 32.129 31.823 0.105 0.000 0.967 70 V HN 0.294 nan 8.190 nan 0.000 0.344 71 K N 1.885 122.272 120.400 -0.021 0.000 2.580 71 K HA 0.435 4.755 4.320 -0.000 0.000 0.278 71 K C 0.392 176.850 176.600 -0.238 0.000 0.960 71 K CA 1.986 58.193 56.287 -0.133 0.000 0.988 71 K CB -0.251 32.132 32.500 -0.194 0.000 0.887 71 K HN 1.343 nan 8.250 nan 0.000 0.509 72 G N 1.974 110.657 108.800 -0.195 0.000 3.055 72 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.686 72 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.686 72 G C -2.647 172.221 174.900 -0.054 0.000 1.087 72 G CA -1.116 43.870 45.100 -0.190 0.000 0.779 72 G HN 0.394 nan 8.290 nan 0.000 0.599 73 P HA 0.125 nan 4.420 nan 0.000 0.271 73 P C 0.682 177.996 177.300 0.023 0.000 1.228 73 P CA 0.334 63.428 63.100 -0.010 0.000 0.797 73 P CB 0.323 32.012 31.700 -0.018 0.000 0.914 74 K N 0.771 121.189 120.400 0.030 0.000 3.035 74 K HA -0.331 3.989 4.320 -0.000 0.000 0.262 74 K C 0.844 177.491 176.600 0.078 0.000 1.024 74 K CA 1.381 57.697 56.287 0.049 0.000 0.748 74 K CB -1.945 30.586 32.500 0.051 0.000 1.247 74 K HN 0.933 nan 8.250 nan 0.000 0.482 75 N N -0.035 118.710 118.700 0.075 0.000 2.635 75 N HA -0.361 4.379 4.740 -0.000 0.000 0.174 75 N C -1.275 174.342 175.510 0.179 0.000 0.435 75 N CA 2.227 55.338 53.050 0.103 0.000 1.657 75 N CB -0.335 38.207 38.487 0.092 0.000 1.371 75 N HN 0.373 nan 8.380 nan 0.000 0.396 76 R N 0.508 121.134 120.500 0.210 0.000 1.558 76 R HA -0.118 4.222 4.340 -0.000 0.000 0.397 76 R C 0.488 177.014 176.300 0.376 0.000 1.289 76 R CA 1.139 57.429 56.100 0.317 0.000 1.129 76 R CB -1.012 29.491 30.300 0.339 0.000 3.317 76 R HN 0.647 nan 8.270 nan 0.000 0.487 77 K N 2.070 122.632 120.400 0.270 0.000 1.988 77 K HA -0.009 4.311 4.320 -0.000 0.000 0.221 77 K C 0.125 176.967 176.600 0.403 0.000 1.053 77 K CA 1.972 58.418 56.287 0.266 0.000 0.959 77 K CB -0.258 32.358 32.500 0.194 0.000 0.728 77 K HN 0.502 nan 8.250 nan 0.000 0.447 78 F N -1.481 118.621 119.950 0.253 0.000 2.115 78 F HA -0.179 4.348 4.527 -0.000 0.000 0.478 78 F C -0.263 175.622 175.800 0.141 0.000 1.242 78 F CA 0.160 58.279 58.000 0.199 0.000 1.540 78 F CB -0.726 38.334 39.000 0.099 0.000 2.457 78 F HN -0.000 nan 8.300 nan 0.000 0.726 79 I N 3.131 123.856 120.570 0.258 0.000 2.740 79 I HA 0.783 4.953 4.170 -0.000 0.000 0.303 79 I C -0.282 175.879 176.117 0.073 0.000 1.044 79 I CA -0.567 60.769 61.300 0.060 0.000 1.064 79 I CB 2.359 40.279 38.000 -0.134 0.000 1.249 79 I HN 0.574 nan 8.210 nan 0.000 0.433 80 S N 4.743 120.439 115.700 -0.006 0.000 2.588 80 S HA 0.699 5.169 4.470 -0.000 0.000 0.269 80 S C -0.876 173.712 174.600 -0.020 0.000 1.157 80 S CA -0.885 57.327 58.200 0.020 0.000 0.824 80 S CB 1.973 65.203 63.200 0.051 0.000 1.126 80 S HN 0.604 nan 8.310 nan 0.000 0.464 81 I N -0.517 120.054 120.570 0.002 0.000 2.466 81 I HA 0.534 4.704 4.170 -0.000 0.000 0.279 81 I C 0.200 176.326 176.117 0.015 0.000 1.033 81 I CA -0.706 60.593 61.300 -0.001 0.000 1.123 81 I CB 1.142 39.136 38.000 -0.010 0.000 1.237 81 I HN 0.940 nan 8.210 nan 0.000 0.460 82 E N 6.526 126.737 120.200 0.018 0.000 4.127 82 E HA 0.740 5.090 4.350 -0.000 0.000 0.334 82 E C -0.358 176.254 176.600 0.020 0.000 1.483 82 E CA -0.822 55.590 56.400 0.019 0.000 1.817 82 E CB 0.730 30.442 29.700 0.019 0.000 1.406 82 E HN 0.703 nan 8.360 nan 0.000 0.813 83 A N -0.010 122.820 122.820 0.018 0.000 2.527 83 A HA 0.403 4.723 4.320 -0.000 0.000 0.293 83 A C -0.716 176.877 177.584 0.015 0.000 1.117 83 A CA -0.852 51.195 52.037 0.017 0.000 0.723 83 A CB 1.533 20.542 19.000 0.016 0.000 1.313 83 A HN 0.664 nan 8.150 nan 0.000 0.411 84 E N 0.000 120.208 120.200 0.013 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.406 56.400 0.010 0.000 0.976 84 E CB 0.000 29.705 29.700 0.008 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440