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 1xeq_1_B DATA FIRST_RESID 9 DATA SEQUENCE QIEVGPGATN ATINFEAGIL ECYERFSWQR ALDYPGQDRL HRLKRKLESR DATA SEQUENCE IKTHNKSEPE NKRMSLEERK AIGVKMMKVL LFMDP 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.991 176.000 -0.015 0.000 1.003 9 Q CA 0.000 55.795 55.803 -0.012 0.000 1.022 9 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 10 I N 1.165 121.724 120.570 -0.019 0.000 2.331 10 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 10 I C 0.641 176.746 176.117 -0.020 0.000 0.998 10 I CA -0.410 60.878 61.300 -0.021 0.000 1.267 10 I CB 1.209 39.192 38.000 -0.029 0.000 1.386 10 I HN 0.533 nan 8.210 nan 0.000 0.476 11 E N 6.471 126.662 120.200 -0.016 0.000 2.376 11 E HA 0.319 4.668 4.350 -0.000 0.000 0.266 11 E C -0.929 175.661 176.600 -0.017 0.000 1.009 11 E CA -0.400 55.991 56.400 -0.014 0.000 0.902 11 E CB 0.879 30.572 29.700 -0.011 0.000 0.972 11 E HN 0.458 nan 8.360 nan 0.000 0.439 12 V N 1.312 121.216 119.914 -0.016 0.000 3.078 12 V HA 0.817 4.937 4.120 -0.000 0.000 0.311 12 V C 0.360 176.448 176.094 -0.011 0.000 1.138 12 V CA -0.467 61.822 62.300 -0.018 0.000 1.007 12 V CB 1.478 33.286 31.823 -0.026 0.000 1.045 12 V HN 0.722 nan 8.190 nan 0.000 0.432 13 G N 1.208 110.002 108.800 -0.010 0.000 2.599 13 G HA2 0.517 4.477 3.960 -0.000 0.000 0.264 13 G HA3 0.517 4.477 3.960 -0.000 0.000 0.264 13 G C -0.996 173.903 174.900 -0.001 0.000 1.200 13 G CA -0.669 44.429 45.100 -0.004 0.000 0.896 13 G HN 0.769 nan 8.290 nan 0.000 0.536 14 P HA -0.096 nan 4.420 nan 0.000 0.221 14 P C 1.796 179.106 177.300 0.016 0.000 1.145 14 P CA 1.381 64.490 63.100 0.015 0.000 0.795 14 P CB -0.042 31.672 31.700 0.023 0.000 0.775 15 G N 0.471 109.278 108.800 0.011 0.000 2.498 15 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.219 15 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.219 15 G C 1.659 176.557 174.900 -0.005 0.000 1.119 15 G CA 0.688 45.794 45.100 0.011 0.000 0.766 15 G HN 0.400 nan 8.290 nan 0.000 0.552 16 A N 0.099 122.909 122.820 -0.015 0.000 2.066 16 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 16 A C 2.452 180.010 177.584 -0.043 0.000 1.157 16 A CA 2.027 54.047 52.037 -0.029 0.000 0.670 16 A CB -0.521 18.460 19.000 -0.032 0.000 0.804 16 A HN 0.265 nan 8.150 nan 0.000 0.453 17 T N 0.493 115.014 114.554 -0.056 0.000 2.614 17 T HA -0.173 4.177 4.350 -0.000 0.000 0.263 17 T C 1.987 176.567 174.700 -0.200 0.000 1.055 17 T CA 1.847 63.874 62.100 -0.121 0.000 1.162 17 T CB -0.415 68.376 68.868 -0.129 0.000 0.863 17 T HN 0.612 nan 8.240 nan 0.000 0.414 18 N N 0.982 119.561 118.700 -0.202 0.000 2.166 18 N HA -0.008 4.731 4.740 -0.000 0.000 0.186 18 N C 1.869 177.348 175.510 -0.051 0.000 1.019 18 N CA 1.265 54.211 53.050 -0.174 0.000 0.856 18 N CB -0.407 38.074 38.487 -0.011 0.000 0.993 18 N HN 0.368 nan 8.380 nan 0.000 0.426 19 A N -0.903 121.906 122.820 -0.018 0.000 1.940 19 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 19 A C 2.288 179.910 177.584 0.063 0.000 1.176 19 A CA 2.091 54.141 52.037 0.023 0.000 0.631 19 A CB -1.096 17.907 19.000 0.004 0.000 0.814 19 A HN 0.383 nan 8.150 nan 0.000 0.446 20 T N 0.007 114.580 114.554 0.031 0.000 2.857 20 T HA 0.008 4.358 4.350 -0.000 0.000 0.266 20 T C 1.782 176.545 174.700 0.106 0.000 1.048 20 T CA 1.198 63.352 62.100 0.090 0.000 1.139 20 T CB -0.356 68.532 68.868 0.032 0.000 0.874 20 T HN 0.416 nan 8.240 nan 0.000 0.455 21 I N 1.817 122.397 120.570 0.016 0.000 2.151 21 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 21 I C 2.390 178.526 176.117 0.033 0.000 1.080 21 I CA 1.077 62.378 61.300 0.002 0.000 1.339 21 I CB -0.360 37.605 38.000 -0.058 0.000 1.039 21 I HN 0.188 nan 8.210 nan 0.000 0.409 22 N N 0.694 119.426 118.700 0.053 0.000 2.106 22 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 22 N C 1.755 177.311 175.510 0.077 0.000 1.029 22 N CA 1.253 54.339 53.050 0.060 0.000 0.848 22 N CB -0.677 37.850 38.487 0.067 0.000 1.007 22 N HN 0.273 nan 8.380 nan 0.000 0.423 23 F N 2.264 122.213 119.950 -0.001 0.000 2.065 23 F HA -0.194 4.333 4.527 0.000 0.000 0.298 23 F C 2.051 177.858 175.800 0.011 0.000 1.112 23 F CA 1.687 59.690 58.000 0.005 0.000 1.212 23 F CB -0.312 38.688 39.000 -0.000 0.000 0.975 23 F HN 0.073 nan 8.300 nan 0.000 0.476 24 E N 0.053 120.210 120.200 -0.072 0.000 2.204 24 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 24 E C 2.286 178.797 176.600 -0.148 0.000 0.989 24 E CA 0.741 57.040 56.400 -0.168 0.000 0.824 24 E CB -0.367 29.326 29.700 -0.011 0.000 0.756 24 E HN 0.537 nan 8.360 nan 0.000 0.477 25 A N 1.147 123.915 122.820 -0.086 0.000 1.930 25 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 25 A C 2.397 179.934 177.584 -0.078 0.000 1.175 25 A CA 1.493 53.494 52.037 -0.060 0.000 0.627 25 A CB -0.957 18.029 19.000 -0.022 0.000 0.815 25 A HN 0.358 nan 8.150 nan 0.000 0.443 26 G N 0.218 108.944 108.800 -0.123 0.000 2.418 26 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 26 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 26 G C 1.402 176.200 174.900 -0.170 0.000 1.158 26 G CA 1.115 46.135 45.100 -0.134 0.000 0.771 26 G HN 0.357 nan 8.290 nan 0.000 0.545 27 I N 0.679 121.073 120.570 -0.294 0.000 2.163 27 I HA -0.119 4.051 4.170 -0.000 0.000 0.243 27 I C 2.679 178.832 176.117 0.059 0.000 1.085 27 I CA 0.888 62.084 61.300 -0.173 0.000 1.347 27 I CB -1.190 36.662 38.000 -0.245 0.000 1.044 27 I HN 0.187 nan 8.210 nan 0.000 0.408 28 L N 1.362 122.589 121.223 0.006 0.000 2.012 28 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 28 L C 2.483 179.398 176.870 0.075 0.000 1.073 28 L CA 2.072 56.929 54.840 0.029 0.000 0.748 28 L CB -0.843 41.190 42.059 -0.044 0.000 0.891 28 L HN 0.175 nan 8.230 nan 0.000 0.431 29 E N -0.738 119.484 120.200 0.036 0.000 2.085 29 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 29 E C 2.169 178.818 176.600 0.082 0.000 0.994 29 E CA 1.985 58.416 56.400 0.052 0.000 0.801 29 E CB -0.675 29.040 29.700 0.024 0.000 0.743 29 E HN 0.660 nan 8.360 nan 0.000 0.453 30 C N -0.314 119.021 119.300 0.059 0.000 2.453 30 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 30 C C 2.362 177.398 174.990 0.076 0.000 1.262 30 C CA 0.713 59.752 59.018 0.035 0.000 1.718 30 C CB -1.302 26.403 27.740 -0.059 0.000 2.031 30 C HN 0.498 nan 8.230 nan 0.000 0.480 31 Y N 1.419 121.727 120.300 0.012 0.000 2.128 31 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 31 Y C 2.495 178.455 175.900 0.100 0.000 1.154 31 Y CA 2.031 60.163 58.100 0.053 0.000 1.149 31 Y CB -0.535 37.925 38.460 0.000 0.000 0.976 31 Y HN 0.447 nan 8.280 nan 0.000 0.505 32 E N -0.305 120.030 120.200 0.224 0.000 2.058 32 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 32 E C 2.278 179.031 176.600 0.256 0.000 0.997 32 E CA 1.263 57.765 56.400 0.170 0.000 0.801 32 E CB -0.200 29.588 29.700 0.148 0.000 0.746 32 E HN 0.465 nan 8.360 nan 0.000 0.450 33 R N -0.182 120.466 120.500 0.246 0.000 2.096 33 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 33 R C 2.269 178.721 176.300 0.254 0.000 1.127 33 R CA 1.206 57.465 56.100 0.264 0.000 0.968 33 R CB -0.353 30.047 30.300 0.166 0.000 0.861 33 R HN 0.195 nan 8.270 nan 0.000 0.440 34 F N 1.153 121.143 119.950 0.066 0.000 2.206 34 F HA -0.135 4.392 4.527 0.000 0.000 0.298 34 F C 2.546 178.357 175.800 0.017 0.000 1.090 34 F CA 1.287 59.296 58.000 0.015 0.000 1.323 34 F CB -0.338 38.618 39.000 -0.074 0.000 1.028 34 F HN -0.130 nan 8.300 nan 0.000 0.492 35 S N -0.272 115.438 115.700 0.017 0.000 2.365 35 S HA -0.294 4.176 4.470 -0.000 0.000 0.225 35 S C 1.835 176.262 174.600 -0.289 0.000 1.039 35 S CA 2.027 60.125 58.200 -0.170 0.000 1.033 35 S CB -0.805 62.264 63.200 -0.219 0.000 0.887 35 S HN 0.622 nan 8.310 nan 0.000 0.447 36 W N 1.730 122.993 121.300 -0.063 0.000 2.421 36 W HA -0.013 4.647 4.660 -0.000 0.000 0.270 36 W C 2.026 178.475 176.519 -0.116 0.000 1.233 36 W CA 0.151 57.456 57.345 -0.065 0.000 1.226 36 W CB -0.156 29.285 29.460 -0.031 0.000 1.121 36 W HN 0.329 nan 8.180 nan 0.000 0.579 37 Q N 0.819 120.606 119.800 -0.021 0.000 2.594 37 Q HA -0.075 4.265 4.340 -0.000 0.000 0.219 37 Q C 0.617 176.480 176.000 -0.229 0.000 0.980 37 Q CA 0.704 56.406 55.803 -0.170 0.000 0.962 37 Q CB -0.865 27.673 28.738 -0.334 0.000 0.987 37 Q HN 0.377 nan 8.270 nan 0.000 0.553 38 R N -0.437 119.948 120.500 -0.192 0.000 3.653 38 R HA -0.269 4.071 4.340 -0.000 0.000 0.258 38 R C 0.996 177.153 176.300 -0.238 0.000 1.104 38 R CA 0.740 56.728 56.100 -0.186 0.000 0.730 38 R CB -1.804 28.434 30.300 -0.103 0.000 1.090 38 R HN 0.396 nan 8.270 nan 0.000 0.490 39 A N -0.238 122.326 122.820 -0.427 0.000 2.251 39 A HA 0.142 4.462 4.320 -0.000 0.000 0.209 39 A C 0.504 177.976 177.584 -0.187 0.000 1.187 39 A CA -0.004 51.791 52.037 -0.403 0.000 0.823 39 A CB 0.383 18.931 19.000 -0.754 0.000 0.846 39 A HN 0.144 nan 8.150 nan 0.000 0.486 40 L N 2.379 123.517 121.223 -0.142 0.000 2.255 40 L HA 0.336 4.676 4.340 -0.000 0.000 0.289 40 L C -0.182 176.676 176.870 -0.021 0.000 1.046 40 L CA -0.846 54.052 54.840 0.096 0.000 0.816 40 L CB 0.568 42.724 42.059 0.162 0.000 1.197 40 L HN 0.406 nan 8.230 nan 0.000 0.427 41 D N 2.576 122.955 120.400 -0.034 0.000 2.393 41 D HA -0.054 4.586 4.640 -0.000 0.000 0.246 41 D C 1.018 177.241 176.300 -0.128 0.000 1.275 41 D CA 0.284 54.154 54.000 -0.217 0.000 0.979 41 D CB 0.236 40.935 40.800 -0.168 0.000 1.101 41 D HN 0.528 nan 8.370 nan 0.000 0.505 42 Y N -1.008 119.305 120.300 0.023 0.000 2.145 42 Y HA -0.032 4.518 4.550 -0.000 0.000 0.286 42 Y C -0.531 175.377 175.900 0.013 0.000 1.145 42 Y CA 0.622 58.724 58.100 0.005 0.000 1.148 42 Y CB -1.652 36.801 38.460 -0.011 0.000 0.981 42 Y HN 0.344 nan 8.280 nan 0.000 0.507 43 P HA -0.123 nan 4.420 nan 0.000 0.219 43 P C 1.611 178.970 177.300 0.098 0.000 1.146 43 P CA 1.942 65.106 63.100 0.105 0.000 0.808 43 P CB -0.247 31.501 31.700 0.081 0.000 0.779 44 G N -0.252 108.618 108.800 0.117 0.000 2.408 44 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 44 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 44 G C 1.476 176.481 174.900 0.176 0.000 1.156 44 G CA 0.304 45.507 45.100 0.172 0.000 0.793 44 G HN 0.288 nan 8.290 nan 0.000 0.535 45 Q N 0.257 120.153 119.800 0.160 0.000 2.167 45 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 45 Q C 1.929 178.045 176.000 0.192 0.000 0.970 45 Q CA 1.222 57.140 55.803 0.191 0.000 0.855 45 Q CB 0.022 28.842 28.738 0.137 0.000 0.911 45 Q HN 0.309 nan 8.270 nan 0.000 0.438 46 D N 0.464 120.921 120.400 0.095 0.000 2.123 46 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 46 D C 1.737 178.063 176.300 0.044 0.000 0.976 46 D CA 0.843 54.873 54.000 0.050 0.000 0.831 46 D CB -0.216 40.598 40.800 0.024 0.000 0.974 46 D HN 0.139 nan 8.370 nan 0.000 0.469 47 R N 0.601 121.106 120.500 0.008 0.000 2.103 47 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 47 R C 2.165 178.332 176.300 -0.221 0.000 1.142 47 R CA 1.048 57.095 56.100 -0.089 0.000 0.960 47 R CB -0.337 29.907 30.300 -0.093 0.000 0.858 47 R HN 0.182 nan 8.270 nan 0.000 0.439 48 L N 0.435 121.527 121.223 -0.218 0.000 2.017 48 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 48 L C 1.609 178.364 176.870 -0.190 0.000 1.073 48 L CA 2.027 56.689 54.840 -0.296 0.000 0.745 48 L CB -1.278 40.697 42.059 -0.140 0.000 0.894 48 L HN 0.208 nan 8.230 nan 0.000 0.432 49 H N -0.421 118.590 119.070 -0.099 0.000 2.387 49 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 49 H C 2.439 177.728 175.328 -0.065 0.000 1.090 49 H CA 1.931 57.941 56.048 -0.063 0.000 1.332 49 H CB -0.126 29.613 29.762 -0.040 0.000 1.386 49 H HN 0.336 nan 8.280 nan 0.000 0.516 50 R N 0.012 120.532 120.500 0.033 0.000 2.073 50 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 50 R C 1.953 178.223 176.300 -0.050 0.000 1.120 50 R CA 0.738 56.833 56.100 -0.008 0.000 0.967 50 R CB -0.248 30.043 30.300 -0.014 0.000 0.862 50 R HN 0.209 nan 8.270 nan 0.000 0.436 51 L N 1.800 122.960 121.223 -0.104 0.000 1.971 51 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 51 L C 2.159 178.972 176.870 -0.094 0.000 1.072 51 L CA 2.057 56.822 54.840 -0.125 0.000 0.758 51 L CB -0.737 41.188 42.059 -0.224 0.000 0.889 51 L HN 0.115 nan 8.230 nan 0.000 0.433 52 K N -0.923 119.413 120.400 -0.107 0.000 2.063 52 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 52 K C 2.280 178.853 176.600 -0.044 0.000 1.048 52 K CA 1.611 57.849 56.287 -0.082 0.000 0.928 52 K CB -0.127 32.305 32.500 -0.114 0.000 0.713 52 K HN 0.317 nan 8.250 nan 0.000 0.442 53 R N 0.433 120.915 120.500 -0.030 0.000 2.073 53 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 53 R C 2.346 178.641 176.300 -0.010 0.000 1.134 53 R CA 1.883 57.978 56.100 -0.009 0.000 0.952 53 R CB -0.117 30.186 30.300 0.004 0.000 0.850 53 R HN 0.154 nan 8.270 nan 0.000 0.433 54 K N 0.188 120.578 120.400 -0.016 0.000 2.103 54 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 54 K C 1.936 178.531 176.600 -0.009 0.000 1.052 54 K CA 0.713 56.993 56.287 -0.011 0.000 0.945 54 K CB -0.128 32.363 32.500 -0.016 0.000 0.722 54 K HN -0.023 nan 8.250 nan 0.000 0.443 55 L N 1.998 123.210 121.223 -0.018 0.000 2.083 55 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 55 L C 1.805 178.674 176.870 -0.001 0.000 1.083 55 L CA 1.772 56.605 54.840 -0.012 0.000 0.752 55 L CB -0.358 41.686 42.059 -0.025 0.000 0.899 55 L HN 0.180 nan 8.230 nan 0.000 0.433 56 E N -1.578 118.620 120.200 -0.003 0.000 2.118 56 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 56 E C 2.279 178.887 176.600 0.014 0.000 0.992 56 E CA 1.389 57.793 56.400 0.006 0.000 0.804 56 E CB -0.142 29.560 29.700 0.003 0.000 0.741 56 E HN 0.482 nan 8.360 nan 0.000 0.458 57 S N 0.402 116.109 115.700 0.012 0.000 2.371 57 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 57 S C 1.912 176.528 174.600 0.026 0.000 1.029 57 S CA 0.842 59.052 58.200 0.016 0.000 0.978 57 S CB 0.016 63.223 63.200 0.012 0.000 0.833 57 S HN 0.145 nan 8.310 nan 0.000 0.466 58 R N 0.189 120.704 120.500 0.025 0.000 2.096 58 R HA 0.042 4.382 4.340 -0.000 0.000 0.235 58 R C 2.261 178.601 176.300 0.066 0.000 1.127 58 R CA 1.640 57.761 56.100 0.036 0.000 0.968 58 R CB -0.477 29.832 30.300 0.016 0.000 0.861 58 R HN 0.470 nan 8.270 nan 0.000 0.440 59 I N 0.921 121.523 120.570 0.053 0.000 2.202 59 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 59 I C 2.189 178.351 176.117 0.075 0.000 1.091 59 I CA 1.395 62.739 61.300 0.074 0.000 1.368 59 I CB -0.137 37.891 38.000 0.047 0.000 1.058 59 I HN 0.090 nan 8.210 nan 0.000 0.410 60 K N 0.015 120.444 120.400 0.048 0.000 2.057 60 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 60 K C 2.111 178.735 176.600 0.040 0.000 1.049 60 K CA 1.885 58.194 56.287 0.036 0.000 0.931 60 K CB -0.269 32.245 32.500 0.024 0.000 0.714 60 K HN 0.291 nan 8.250 nan 0.000 0.440 61 T N -0.195 114.391 114.554 0.054 0.000 2.812 61 T HA -0.146 4.204 4.350 -0.000 0.000 0.264 61 T C 1.661 176.404 174.700 0.072 0.000 1.042 61 T CA 0.909 63.040 62.100 0.052 0.000 1.140 61 T CB -0.256 68.644 68.868 0.054 0.000 0.870 61 T HN 0.351 nan 8.240 nan 0.000 0.445 62 H N 1.273 120.348 119.070 0.008 0.000 2.353 62 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 62 H C 2.052 177.386 175.328 0.009 0.000 1.090 62 H CA 1.273 57.327 56.048 0.010 0.000 1.327 62 H CB 0.049 29.819 29.762 0.012 0.000 1.383 62 H HN 0.170 nan 8.280 nan 0.000 0.508 63 N N 1.062 119.751 118.700 -0.018 0.000 2.120 63 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 63 N C 1.819 177.278 175.510 -0.086 0.000 1.024 63 N CA 0.861 53.871 53.050 -0.068 0.000 0.852 63 N CB -0.241 38.246 38.487 0.001 0.000 1.003 63 N HN 0.398 nan 8.380 nan 0.000 0.424 64 K N 0.283 120.652 120.400 -0.050 0.000 2.362 64 K HA 0.087 4.407 4.320 -0.000 0.000 0.200 64 K C 1.048 177.612 176.600 -0.060 0.000 1.046 64 K CA 0.615 56.878 56.287 -0.040 0.000 0.952 64 K CB 0.112 32.603 32.500 -0.015 0.000 0.753 64 K HN 0.082 nan 8.250 nan 0.000 0.466 65 S N 0.561 116.198 115.700 -0.105 0.000 2.575 65 S HA 0.080 4.550 4.470 -0.000 0.000 0.215 65 S C 0.016 174.524 174.600 -0.153 0.000 0.966 65 S CA 0.208 58.340 58.200 -0.113 0.000 0.911 65 S CB 0.215 63.355 63.200 -0.100 0.000 0.780 65 S HN 0.180 nan 8.310 nan 0.000 0.514 66 E N 0.579 120.678 120.200 -0.169 0.000 2.336 66 E HA 0.347 4.697 4.350 -0.000 0.000 0.267 66 E C -2.142 174.409 176.600 -0.081 0.000 0.906 66 E CA -2.230 54.081 56.400 -0.149 0.000 0.781 66 E CB 0.764 30.336 29.700 -0.214 0.000 1.261 66 E HN -0.188 nan 8.360 nan 0.000 0.436 67 P HA -0.219 nan 4.420 nan 0.000 0.208 67 P C 0.697 177.980 177.300 -0.029 0.000 1.180 67 P CA 2.443 65.523 63.100 -0.033 0.000 0.935 67 P CB 0.508 32.195 31.700 -0.023 0.000 0.785 68 E N -4.070 116.116 120.200 -0.024 0.000 1.532 68 E HA -0.103 4.247 4.350 -0.000 0.000 0.234 68 E C 0.911 177.506 176.600 -0.009 0.000 1.061 68 E CA 0.780 57.170 56.400 -0.016 0.000 1.424 68 E CB -1.922 27.771 29.700 -0.011 0.000 4.305 68 E HN 0.137 nan 8.360 nan 0.000 0.816 69 N N 0.713 119.409 118.700 -0.006 0.000 2.550 69 N HA 0.006 4.746 4.740 -0.000 0.000 0.186 69 N C 1.091 176.602 175.510 0.003 0.000 1.110 69 N CA 0.981 54.031 53.050 -0.000 0.000 0.912 69 N CB 0.154 38.641 38.487 0.001 0.000 0.968 69 N HN 0.184 nan 8.380 nan 0.000 0.448 70 K N -0.457 119.941 120.400 -0.002 0.000 2.358 70 K HA 0.180 4.500 4.320 -0.000 0.000 0.197 70 K C -0.075 176.531 176.600 0.010 0.000 1.025 70 K CA -0.241 56.050 56.287 0.006 0.000 1.104 70 K CB 0.471 32.970 32.500 -0.002 0.000 0.855 70 K HN 0.159 nan 8.250 nan 0.000 0.531 71 R N 1.102 121.603 120.500 0.001 0.000 2.490 71 R HA 0.325 4.665 4.340 -0.000 0.000 0.280 71 R C -0.039 176.275 176.300 0.023 0.000 1.077 71 R CA 0.411 56.516 56.100 0.007 0.000 1.065 71 R CB 0.634 30.932 30.300 -0.004 0.000 1.003 71 R HN -0.030 nan 8.270 nan 0.000 0.470 72 M N 1.042 120.664 119.600 0.036 0.000 2.371 72 M HA 0.198 4.678 4.480 -0.000 0.000 0.287 72 M C -0.312 176.010 176.300 0.037 0.000 1.149 72 M CA -0.806 54.516 55.300 0.037 0.000 0.929 72 M CB 2.374 35.002 32.600 0.046 0.000 1.683 72 M HN 0.721 nan 8.290 nan 0.000 0.470 73 S N 1.134 116.850 115.700 0.028 0.000 2.617 73 S HA 0.277 4.747 4.470 -0.000 0.000 0.259 73 S C 0.847 175.462 174.600 0.025 0.000 1.301 73 S CA -0.670 57.545 58.200 0.024 0.000 0.984 73 S CB 1.016 64.227 63.200 0.019 0.000 0.954 73 S HN 0.760 nan 8.310 nan 0.000 0.572 74 L N 0.679 121.914 121.223 0.020 0.000 2.042 74 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 74 L C 2.479 179.358 176.870 0.015 0.000 1.076 74 L CA 1.964 56.813 54.840 0.015 0.000 0.749 74 L CB -1.171 40.894 42.059 0.009 0.000 0.893 74 L HN 0.765 nan 8.230 nan 0.000 0.432 75 E N -0.168 120.041 120.200 0.016 0.000 2.150 75 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 75 E C 2.116 178.726 176.600 0.017 0.000 0.985 75 E CA 1.251 57.660 56.400 0.016 0.000 0.814 75 E CB -0.025 29.684 29.700 0.015 0.000 0.752 75 E HN 0.680 nan 8.360 nan 0.000 0.466 76 E N 0.281 120.492 120.200 0.019 0.000 2.072 76 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 76 E C 2.208 178.823 176.600 0.025 0.000 0.982 76 E CA 0.527 56.940 56.400 0.022 0.000 0.803 76 E CB 0.012 29.726 29.700 0.023 0.000 0.755 76 E HN 0.098 nan 8.360 nan 0.000 0.453 77 R N 0.961 121.477 120.500 0.026 0.000 2.081 77 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 77 R C 2.207 178.519 176.300 0.020 0.000 1.131 77 R CA 1.125 57.242 56.100 0.028 0.000 0.960 77 R CB -0.105 30.212 30.300 0.028 0.000 0.856 77 R HN 0.027 nan 8.270 nan 0.000 0.436 78 K N 0.315 120.723 120.400 0.013 0.000 2.103 78 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 78 K C 2.112 178.721 176.600 0.014 0.000 1.048 78 K CA 1.479 57.770 56.287 0.007 0.000 0.930 78 K CB -0.143 32.362 32.500 0.008 0.000 0.716 78 K HN 0.170 nan 8.250 nan 0.000 0.444 79 A N 1.336 124.168 122.820 0.020 0.000 1.898 79 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 79 A C 2.097 179.699 177.584 0.030 0.000 1.181 79 A CA 1.165 53.216 52.037 0.023 0.000 0.620 79 A CB -0.494 18.519 19.000 0.022 0.000 0.819 79 A HN 0.160 nan 8.150 nan 0.000 0.442 80 I N -0.180 120.410 120.570 0.033 0.000 2.179 80 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 80 I C 2.748 178.898 176.117 0.053 0.000 1.088 80 I CA 1.200 62.526 61.300 0.043 0.000 1.357 80 I CB -0.787 37.240 38.000 0.045 0.000 1.051 80 I HN 0.390 nan 8.210 nan 0.000 0.409 81 G N 0.561 109.388 108.800 0.046 0.000 2.469 81 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 81 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 81 G C 1.698 176.623 174.900 0.043 0.000 1.150 81 G CA 1.079 46.206 45.100 0.045 0.000 0.763 81 G HN 0.273 nan 8.290 nan 0.000 0.561 82 V N 0.415 120.347 119.914 0.030 0.000 2.548 82 V HA -0.101 4.019 4.120 -0.000 0.000 0.249 82 V C 2.759 178.889 176.094 0.060 0.000 1.055 82 V CA 1.973 64.295 62.300 0.037 0.000 1.065 82 V CB -0.278 31.562 31.823 0.029 0.000 0.681 82 V HN 0.362 nan 8.190 nan 0.000 0.462 83 K N -0.392 120.043 120.400 0.059 0.000 2.026 83 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 83 K C 2.206 178.856 176.600 0.083 0.000 1.048 83 K CA 1.610 57.935 56.287 0.065 0.000 0.929 83 K CB -0.258 32.273 32.500 0.052 0.000 0.713 83 K HN 0.377 nan 8.250 nan 0.000 0.439 84 M N -0.092 119.565 119.600 0.095 0.000 2.117 84 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 84 M C 2.373 178.758 176.300 0.143 0.000 1.065 84 M CA 1.403 56.775 55.300 0.120 0.000 1.114 84 M CB -0.325 32.369 32.600 0.157 0.000 1.361 84 M HN 0.126 nan 8.290 nan 0.000 0.408 85 M N 0.638 120.325 119.600 0.144 0.000 2.202 85 M HA -0.195 4.285 4.480 -0.000 0.000 0.262 85 M C 2.075 178.445 176.300 0.118 0.000 1.063 85 M CA 1.752 57.127 55.300 0.127 0.000 1.097 85 M CB -0.460 32.180 32.600 0.067 0.000 1.382 85 M HN 0.057 nan 8.290 nan 0.000 0.413 86 K N -0.668 119.818 120.400 0.144 0.000 2.097 86 K HA -0.120 4.199 4.320 -0.000 0.000 0.206 86 K C 1.652 178.424 176.600 0.286 0.000 1.049 86 K CA 1.577 58.009 56.287 0.241 0.000 0.933 86 K CB -0.159 32.463 32.500 0.203 0.000 0.717 86 K HN 0.275 nan 8.250 nan 0.000 0.442 87 V N 1.607 121.627 119.914 0.178 0.000 2.307 87 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 87 V C 2.418 178.599 176.094 0.144 0.000 1.045 87 V CA 1.154 63.547 62.300 0.155 0.000 1.024 87 V CB -0.372 31.508 31.823 0.095 0.000 0.651 87 V HN 0.249 nan 8.190 nan 0.000 0.449 88 L N -0.613 120.672 121.223 0.103 0.000 2.046 88 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 88 L C 2.210 179.084 176.870 0.008 0.000 1.077 88 L CA 1.715 56.590 54.840 0.059 0.000 0.747 88 L CB -1.024 41.082 42.059 0.078 0.000 0.896 88 L HN 0.247 nan 8.230 nan 0.000 0.432 89 L N -2.266 118.931 121.223 -0.043 0.000 2.265 89 L HA -0.195 4.145 4.340 -0.000 0.000 0.215 89 L C 1.459 178.011 176.870 -0.529 0.000 1.117 89 L CA 0.947 55.611 54.840 -0.292 0.000 0.782 89 L CB -0.243 41.558 42.059 -0.429 0.000 0.914 89 L HN 0.170 nan 8.230 nan 0.000 0.441 90 F N -1.865 118.095 119.950 0.017 0.000 2.661 90 F HA 0.240 4.766 4.527 -0.000 0.000 0.306 90 F C 0.629 176.433 175.800 0.008 0.000 1.094 90 F CA -0.114 57.893 58.000 0.011 0.000 1.254 90 F CB 0.523 39.529 39.000 0.011 0.000 1.040 90 F HN -0.097 nan 8.300 nan 0.000 0.562 91 M N 1.154 120.820 119.600 0.110 0.000 2.016 91 M HA 0.215 4.695 4.480 -0.000 0.000 0.315 91 M C -1.164 175.150 176.300 0.023 0.000 0.930 91 M CA -0.261 55.081 55.300 0.071 0.000 0.899 91 M CB 0.658 33.297 32.600 0.065 0.000 1.401 91 M HN -0.121 nan 8.290 nan 0.000 0.386 92 D N 5.498 125.906 120.400 0.014 0.000 2.313 92 D HA 0.530 5.170 4.640 -0.000 0.000 0.239 92 D C -1.613 174.686 176.300 -0.002 0.000 1.142 92 D CA -0.677 53.319 54.000 -0.006 0.000 0.847 92 D CB 1.132 41.926 40.800 -0.010 0.000 1.082 92 D HN 0.392 nan 8.370 nan 0.000 0.480 93 P HA 0.000 nan 4.420 nan 0.000 0.216 93 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 93 P CB 0.000 31.694 31.700 -0.010 0.000 0.726