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 3kbx_1_A DATA FIRST_RESID 4 DATA SEQUENCE AADTPTAccF SYTSRQIPQN FIADYFETSS QcSKPGVIFL TKRSRQVcAD DATA SEQUENCE PSEEWVQKYX SDLELS 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.565 177.584 -0.031 0.000 1.274 4 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 4 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 5 A N -0.498 122.308 122.820 -0.023 0.000 2.601 5 A HA 0.592 4.912 4.320 -0.000 0.000 0.303 5 A C -0.530 177.047 177.584 -0.012 0.000 1.004 5 A CA 0.857 52.883 52.037 -0.019 0.000 0.742 5 A CB 0.333 19.321 19.000 -0.020 0.000 1.250 5 A HN 2.461 nan 8.150 nan 0.000 0.406 6 D N 0.053 120.448 120.400 -0.008 0.000 2.809 6 D HA -0.114 4.526 4.640 -0.000 0.000 0.234 6 D C 0.073 176.373 176.300 -0.000 0.000 1.111 6 D CA 2.148 56.146 54.000 -0.003 0.000 0.726 6 D CB -0.982 39.817 40.800 -0.002 0.000 1.089 6 D HN 1.945 nan 8.370 nan 0.000 0.436 7 T N -2.388 112.166 114.554 -0.000 0.000 2.843 7 T HA 0.740 5.090 4.350 -0.000 0.000 0.302 7 T C -2.677 172.028 174.700 0.007 0.000 1.232 7 T CA -1.221 60.880 62.100 0.001 0.000 1.009 7 T CB 1.971 70.835 68.868 -0.006 0.000 1.254 7 T HN -0.120 nan 8.240 nan 0.000 0.504 8 P HA 0.395 nan 4.420 nan 0.000 0.270 8 P C -0.431 176.886 177.300 0.029 0.000 1.223 8 P CA -0.214 62.902 63.100 0.027 0.000 0.785 8 P CB 0.309 32.030 31.700 0.034 0.000 0.923 9 T N -1.582 112.997 114.554 0.042 0.000 2.841 9 T HA 0.696 5.045 4.350 -0.000 0.000 0.283 9 T C -0.462 174.283 174.700 0.074 0.000 1.000 9 T CA -0.896 61.235 62.100 0.051 0.000 0.977 9 T CB 1.097 69.989 68.868 0.040 0.000 0.979 9 T HN 0.451 nan 8.240 nan 0.000 0.446 10 A N 2.413 125.301 122.820 0.113 0.000 2.401 10 A HA 0.608 4.928 4.320 -0.000 0.000 0.259 10 A C 0.247 177.850 177.584 0.032 0.000 1.103 10 A CA -0.575 51.530 52.037 0.112 0.000 0.789 10 A CB -0.472 18.659 19.000 0.218 0.000 1.035 10 A HN 1.045 nan 8.150 nan 0.000 0.491 11 c N 1.215 119.789 118.600 -0.043 0.000 2.712 11 c HA 0.584 5.154 4.570 -0.000 0.000 0.308 11 c C 0.020 173.882 174.090 -0.380 0.000 1.201 11 c CA -0.689 55.496 56.329 -0.240 0.000 1.554 11 c CB 1.028 43.343 42.510 -0.325 0.000 2.117 11 c HN 0.896 nan 8.230 nan 0.000 0.480 12 c N 1.805 120.108 118.600 -0.495 0.000 2.341 12 c HA 0.574 5.144 4.570 -0.000 0.000 0.338 12 c C 0.447 174.096 174.090 -0.735 0.000 1.257 12 c CA -0.198 55.879 56.329 -0.421 0.000 1.883 12 c CB -0.347 42.048 42.510 -0.192 0.000 2.334 12 c HN 0.928 nan 8.230 nan 0.000 0.524 13 F N 1.216 121.075 119.950 -0.153 0.000 2.767 13 F HA 0.217 4.744 4.527 -0.000 0.000 0.323 13 F C 1.237 176.880 175.800 -0.262 0.000 1.091 13 F CA 0.071 57.962 58.000 -0.182 0.000 1.192 13 F CB 0.128 39.069 39.000 -0.099 0.000 1.056 13 F HN 0.621 nan 8.300 nan 0.000 0.571 14 S N -1.457 114.134 115.700 -0.183 0.000 2.550 14 S HA 0.665 5.135 4.470 -0.000 0.000 0.270 14 S C -1.596 172.859 174.600 -0.241 0.000 1.145 14 S CA -0.622 57.427 58.200 -0.253 0.000 0.852 14 S CB 1.700 64.869 63.200 -0.051 0.000 1.119 14 S HN -0.046 nan 8.310 nan 0.000 0.465 15 Y N 0.776 121.103 120.300 0.045 0.000 2.409 15 Y HA 0.628 5.178 4.550 -0.000 0.000 0.339 15 Y C 1.204 177.157 175.900 0.087 0.000 1.033 15 Y CA -0.891 57.239 58.100 0.050 0.000 1.094 15 Y CB 1.537 40.018 38.460 0.035 0.000 1.210 15 Y HN 0.884 nan 8.280 nan 0.000 0.456 16 T N 0.141 114.873 114.554 0.297 0.000 2.939 16 T HA -0.049 4.301 4.350 -0.000 0.000 0.319 16 T C 1.315 176.152 174.700 0.228 0.000 1.082 16 T CA 0.808 63.047 62.100 0.233 0.000 1.133 16 T CB 0.456 69.477 68.868 0.254 0.000 1.019 16 T HN 0.809 nan 8.240 nan 0.000 0.548 17 S N 2.838 118.627 115.700 0.149 0.000 2.503 17 S HA 0.175 4.645 4.470 -0.000 0.000 0.217 17 S C 0.677 175.326 174.600 0.082 0.000 0.999 17 S CA -0.173 58.099 58.200 0.121 0.000 0.914 17 S CB -0.047 63.200 63.200 0.079 0.000 0.782 17 S HN 0.810 nan 8.310 nan 0.000 0.520 18 R N 0.807 121.326 120.500 0.031 0.000 2.803 18 R HA 0.514 4.854 4.340 -0.000 0.000 0.276 18 R C -0.738 175.381 176.300 -0.302 0.000 0.978 18 R CA -0.923 55.116 56.100 -0.101 0.000 0.939 18 R CB 0.818 31.059 30.300 -0.099 0.000 1.179 18 R HN 0.137 nan 8.270 nan 0.000 0.472 19 Q N 2.692 122.117 119.800 -0.624 0.000 2.286 19 Q HA 0.105 4.445 4.340 -0.000 0.000 0.267 19 Q C -0.342 175.129 176.000 -0.881 0.000 1.028 19 Q CA -0.530 54.448 55.803 -1.375 0.000 0.901 19 Q CB 0.643 28.553 28.738 -1.380 0.000 1.183 19 Q HN 0.460 nan 8.270 nan 0.000 0.392 20 I N 6.809 126.854 120.570 -0.875 0.000 2.648 20 I HA 0.143 4.313 4.170 -0.000 0.000 0.284 20 I C -1.984 173.894 176.117 -0.398 0.000 1.153 20 I CA -2.595 58.458 61.300 -0.411 0.000 1.426 20 I CB -0.037 37.895 38.000 -0.114 0.000 1.381 20 I HN 0.605 nan 8.210 nan 0.000 0.571 21 P HA 0.039 nan 4.420 nan 0.000 0.265 21 P C 0.582 177.630 177.300 -0.420 0.000 1.193 21 P CA -0.019 62.722 63.100 -0.598 0.000 0.765 21 P CB 0.524 31.567 31.700 -1.095 0.000 0.823 22 Q N 3.256 122.853 119.800 -0.338 0.000 2.224 22 Q HA -0.169 4.171 4.340 -0.000 0.000 0.203 22 Q C 1.308 177.133 176.000 -0.292 0.000 0.970 22 Q CA 1.209 56.675 55.803 -0.561 0.000 0.865 22 Q CB -0.118 28.175 28.738 -0.740 0.000 0.922 22 Q HN 0.465 nan 8.270 nan 0.000 0.445 23 N N -0.587 118.030 118.700 -0.139 0.000 2.521 23 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 23 N C 0.935 176.588 175.510 0.238 0.000 1.146 23 N CA 0.501 53.566 53.050 0.024 0.000 0.893 23 N CB -0.292 38.222 38.487 0.044 0.000 0.975 23 N HN 0.344 nan 8.380 nan 0.000 0.451 24 F N 0.823 120.726 119.950 -0.079 0.000 2.512 24 F HA 0.167 4.694 4.527 -0.000 0.000 0.296 24 F C 0.809 176.599 175.800 -0.017 0.000 1.110 24 F CA -0.329 57.650 58.000 -0.036 0.000 1.446 24 F CB 0.310 39.296 39.000 -0.023 0.000 1.092 24 F HN -0.092 nan 8.300 nan 0.000 0.554 25 I N 0.841 121.494 120.570 0.137 0.000 2.471 25 I HA 0.051 4.221 4.170 -0.000 0.000 0.286 25 I C 0.951 177.133 176.117 0.109 0.000 1.079 25 I CA 0.116 61.474 61.300 0.098 0.000 1.398 25 I CB 0.638 38.614 38.000 -0.039 0.000 1.403 25 I HN -0.028 nan 8.210 nan 0.000 0.530 26 A N 4.162 127.077 122.820 0.158 0.000 2.259 26 A HA 0.268 4.588 4.320 -0.000 0.000 0.213 26 A C 0.455 178.147 177.584 0.180 0.000 1.209 26 A CA 0.407 52.527 52.037 0.138 0.000 0.910 26 A CB 0.368 19.434 19.000 0.110 0.000 0.946 26 A HN 0.709 nan 8.150 nan 0.000 0.497 27 D N -3.429 117.135 120.400 0.273 0.000 2.827 27 D HA 0.421 5.061 4.640 -0.000 0.000 0.336 27 D C -1.744 174.849 176.300 0.489 0.000 1.374 27 D CA -0.024 54.160 54.000 0.307 0.000 0.794 27 D CB 0.866 41.780 40.800 0.190 0.000 1.364 27 D HN 0.294 nan 8.370 nan 0.000 0.464 28 Y N -0.757 119.695 120.300 0.254 0.000 2.662 28 Y HA 0.662 5.212 4.550 -0.000 0.000 0.334 28 Y C -1.931 174.079 175.900 0.184 0.000 1.185 28 Y CA -1.330 56.863 58.100 0.155 0.000 1.074 28 Y CB 0.815 39.348 38.460 0.121 0.000 1.330 28 Y HN 0.380 nan 8.280 nan 0.000 0.458 29 F N -0.779 119.078 119.950 -0.155 0.000 2.686 29 F HA 0.770 5.297 4.527 -0.000 0.000 0.311 29 F C -1.606 174.167 175.800 -0.044 0.000 1.128 29 F CA -1.308 56.540 58.000 -0.253 0.000 0.946 29 F CB 1.801 40.669 39.000 -0.220 0.000 1.336 29 F HN 0.610 nan 8.300 nan 0.000 0.457 30 E N 1.193 121.469 120.200 0.126 0.000 2.231 30 E HA 0.418 4.768 4.350 -0.000 0.000 0.277 30 E C -0.617 176.041 176.600 0.096 0.000 0.999 30 E CA -0.951 55.455 56.400 0.010 0.000 0.827 30 E CB 1.849 31.586 29.700 0.061 0.000 1.101 30 E HN 0.750 nan 8.360 nan 0.000 0.393 31 T N -0.322 114.207 114.554 -0.042 0.000 2.904 31 T HA 0.157 4.507 4.350 -0.000 0.000 0.290 31 T C 0.611 175.341 174.700 0.049 0.000 1.018 31 T CA -0.905 61.215 62.100 0.033 0.000 1.075 31 T CB 1.545 70.367 68.868 -0.076 0.000 0.986 31 T HN 0.307 nan 8.240 nan 0.000 0.523 32 S N 0.892 116.633 115.700 0.068 0.000 2.554 32 S HA 0.006 4.476 4.470 -0.000 0.000 0.290 32 S C 1.598 176.204 174.600 0.009 0.000 1.309 32 S CA -0.025 58.197 58.200 0.037 0.000 1.047 32 S CB -0.134 63.086 63.200 0.032 0.000 0.828 32 S HN 1.051 nan 8.310 nan 0.000 0.509 33 S N 3.087 118.792 115.700 0.008 0.000 2.607 33 S HA 0.004 4.474 4.470 -0.000 0.000 0.224 33 S C 1.293 175.894 174.600 0.002 0.000 0.969 33 S CA 0.432 58.632 58.200 0.001 0.000 0.927 33 S CB -0.206 62.996 63.200 0.003 0.000 0.772 33 S HN 0.815 nan 8.310 nan 0.000 0.533 34 Q N 0.048 119.851 119.800 0.005 0.000 2.389 34 Q HA 0.165 4.505 4.340 -0.000 0.000 0.204 34 Q C 0.161 176.167 176.000 0.009 0.000 0.944 34 Q CA 0.192 56.001 55.803 0.010 0.000 0.908 34 Q CB -0.050 28.697 28.738 0.016 0.000 1.002 34 Q HN 0.586 nan 8.270 nan 0.000 0.493 35 c N 1.200 119.791 118.600 -0.015 0.000 2.593 35 c HA 0.040 4.609 4.570 -0.000 0.000 0.409 35 c C 2.165 176.231 174.090 -0.040 0.000 1.304 35 c CA -0.143 56.155 56.329 -0.053 0.000 2.007 35 c CB 0.639 43.065 42.510 -0.140 0.000 2.614 35 c HN 0.566 nan 8.230 nan 0.000 0.585 36 S N 2.203 117.901 115.700 -0.003 0.000 2.392 36 S HA -0.155 4.315 4.470 -0.000 0.000 0.232 36 S C 0.471 175.066 174.600 -0.008 0.000 1.041 36 S CA 1.268 59.486 58.200 0.031 0.000 1.026 36 S CB -0.207 63.065 63.200 0.121 0.000 0.845 36 S HN 0.834 nan 8.310 nan 0.000 0.465 37 K N 1.987 122.337 120.400 -0.082 0.000 2.156 37 K HA 0.526 4.846 4.320 -0.000 0.000 0.254 37 K C -3.079 173.503 176.600 -0.030 0.000 0.950 37 K CA -2.570 53.686 56.287 -0.051 0.000 0.849 37 K CB 1.252 33.681 32.500 -0.117 0.000 1.100 37 K HN 0.104 nan 8.250 nan 0.000 0.434 38 P HA 0.201 nan 4.420 nan 0.000 0.279 38 P C -0.735 176.589 177.300 0.040 0.000 1.239 38 P CA -0.440 62.664 63.100 0.006 0.000 0.789 38 P CB 1.113 32.806 31.700 -0.012 0.000 0.933 39 G N 0.698 109.471 108.800 -0.045 0.000 2.719 39 G HA2 0.530 4.490 3.960 -0.000 0.000 0.298 39 G HA3 0.530 4.490 3.960 -0.000 0.000 0.298 39 G C -1.776 173.000 174.900 -0.206 0.000 1.411 39 G CA -0.521 44.541 45.100 -0.062 0.000 0.991 39 G HN 0.345 nan 8.290 nan 0.000 0.509 40 V N 2.466 122.198 119.914 -0.303 0.000 2.448 40 V HA 0.444 4.564 4.120 -0.000 0.000 0.295 40 V C -0.153 175.609 176.094 -0.553 0.000 1.025 40 V CA -0.574 61.441 62.300 -0.474 0.000 0.859 40 V CB 1.484 32.923 31.823 -0.641 0.000 0.988 40 V HN 0.631 nan 8.190 nan 0.000 0.431 41 I N 5.563 125.746 120.570 -0.645 0.000 2.307 41 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 41 I C -0.625 175.255 176.117 -0.395 0.000 1.021 41 I CA -0.145 60.843 61.300 -0.520 0.000 1.224 41 I CB 0.789 38.380 38.000 -0.682 0.000 1.376 41 I HN 0.396 nan 8.210 nan 0.000 0.470 42 F N 6.413 126.391 119.950 0.047 0.000 2.384 42 F HA 0.361 4.888 4.527 -0.000 0.000 0.338 42 F C 0.059 175.947 175.800 0.145 0.000 1.103 42 F CA -0.589 57.505 58.000 0.156 0.000 1.157 42 F CB 0.993 40.130 39.000 0.227 0.000 1.167 42 F HN 0.253 nan 8.300 nan 0.000 0.529 43 L N 3.415 124.867 121.223 0.382 0.000 2.296 43 L HA 0.484 4.824 4.340 -0.000 0.000 0.286 43 L C 0.354 177.368 176.870 0.239 0.000 1.023 43 L CA -0.170 54.825 54.840 0.259 0.000 0.812 43 L CB 1.032 43.221 42.059 0.217 0.000 1.223 43 L HN 0.795 nan 8.230 nan 0.000 0.421 44 T N 0.882 115.549 114.554 0.188 0.000 2.770 44 T HA 0.299 4.649 4.350 -0.000 0.000 0.281 44 T C 0.986 175.734 174.700 0.080 0.000 0.981 44 T CA -0.403 61.781 62.100 0.141 0.000 0.955 44 T CB 0.655 69.588 68.868 0.108 0.000 1.060 44 T HN 0.653 nan 8.240 nan 0.000 0.531 45 K N -0.021 120.396 120.400 0.028 0.000 2.217 45 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 45 K C 2.052 178.644 176.600 -0.014 0.000 1.051 45 K CA 0.718 57.006 56.287 0.003 0.000 0.952 45 K CB -0.037 32.445 32.500 -0.030 0.000 0.736 45 K HN 0.508 nan 8.250 nan 0.000 0.453 46 R N 0.715 121.194 120.500 -0.035 0.000 2.325 46 R HA 0.108 4.448 4.340 -0.000 0.000 0.214 46 R C 0.143 176.449 176.300 0.011 0.000 0.961 46 R CA 0.071 56.156 56.100 -0.025 0.000 1.086 46 R CB 0.071 30.340 30.300 -0.051 0.000 1.037 46 R HN 0.001 nan 8.270 nan 0.000 0.493 47 S N 0.561 116.283 115.700 0.036 0.000 3.490 47 S HA -0.193 4.277 4.470 -0.000 0.000 0.301 47 S C 0.280 174.922 174.600 0.071 0.000 1.233 47 S CA 0.757 58.992 58.200 0.059 0.000 0.914 47 S CB -1.110 62.118 63.200 0.046 0.000 1.047 47 S HN 0.545 nan 8.310 nan 0.000 0.602 48 R N 1.283 121.826 120.500 0.072 0.000 2.438 48 R HA 0.281 4.621 4.340 -0.000 0.000 0.287 48 R C 0.087 176.460 176.300 0.122 0.000 1.077 48 R CA -0.015 56.137 56.100 0.086 0.000 1.034 48 R CB 0.414 30.760 30.300 0.077 0.000 0.993 48 R HN 0.390 nan 8.270 nan 0.000 0.459 49 Q N 2.311 122.182 119.800 0.117 0.000 2.241 49 Q HA 0.385 4.725 4.340 -0.000 0.000 0.254 49 Q C -1.170 174.908 176.000 0.131 0.000 0.917 49 Q CA -0.686 55.194 55.803 0.128 0.000 0.919 49 Q CB 2.389 31.191 28.738 0.108 0.000 1.237 49 Q HN 0.321 nan 8.270 nan 0.000 0.434 50 V N 2.303 122.313 119.914 0.161 0.000 2.569 50 V HA 0.214 4.334 4.120 -0.000 0.000 0.301 50 V C -0.464 175.726 176.094 0.161 0.000 1.044 50 V CA -0.907 61.509 62.300 0.193 0.000 0.874 50 V CB 1.732 33.728 31.823 0.288 0.000 1.002 50 V HN 0.936 nan 8.190 nan 0.000 0.424 51 c N 4.470 123.144 118.600 0.125 0.000 2.593 51 c HA 0.800 5.370 4.570 -0.000 0.000 0.409 51 c C 0.819 175.035 174.090 0.210 0.000 1.304 51 c CA 0.049 56.441 56.329 0.104 0.000 2.007 51 c CB -0.139 42.428 42.510 0.095 0.000 2.614 51 c HN 1.046 nan 8.230 nan 0.000 0.585 52 A N 2.443 125.326 122.820 0.105 0.000 2.572 52 A HA 0.609 4.929 4.320 -0.000 0.000 0.295 52 A C -1.223 176.097 177.584 -0.441 0.000 1.072 52 A CA -0.381 51.653 52.037 -0.006 0.000 0.691 52 A CB 0.978 20.001 19.000 0.039 0.000 1.291 52 A HN 0.730 nan 8.150 nan 0.000 0.404 53 D N 1.667 121.591 120.400 -0.793 0.000 2.325 53 D HA 0.398 5.038 4.640 -0.000 0.000 0.251 53 D C -1.711 174.185 176.300 -0.674 0.000 1.196 53 D CA -1.738 51.563 54.000 -1.165 0.000 0.866 53 D CB 1.343 41.502 40.800 -1.069 0.000 1.101 53 D HN 0.093 nan 8.370 nan 0.000 0.476 54 P HA -0.078 nan 4.420 nan 0.000 0.228 54 P C 0.752 177.857 177.300 -0.326 0.000 1.151 54 P CA 0.730 63.601 63.100 -0.383 0.000 0.770 54 P CB 0.149 31.689 31.700 -0.266 0.000 0.786 55 S N -2.234 113.275 115.700 -0.318 0.000 2.614 55 S HA 0.154 4.624 4.470 -0.000 0.000 0.230 55 S C 0.431 174.890 174.600 -0.234 0.000 0.952 55 S CA -0.385 57.680 58.200 -0.225 0.000 0.949 55 S CB -0.607 62.495 63.200 -0.164 0.000 0.786 55 S HN 0.019 nan 8.310 nan 0.000 0.478 56 E N 1.204 121.198 120.200 -0.343 0.000 2.191 56 E HA 0.296 4.646 4.350 -0.000 0.000 0.278 56 E C 0.556 176.933 176.600 -0.372 0.000 0.972 56 E CA -0.423 55.768 56.400 -0.348 0.000 0.804 56 E CB 1.020 30.425 29.700 -0.492 0.000 1.110 56 E HN 0.302 nan 8.360 nan 0.000 0.394 57 E N 3.877 123.958 120.200 -0.197 0.000 2.049 57 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 57 E C 1.690 178.200 176.600 -0.149 0.000 1.007 57 E CA 1.576 57.901 56.400 -0.126 0.000 0.809 57 E CB -0.133 29.552 29.700 -0.025 0.000 0.749 57 E HN 0.762 nan 8.360 nan 0.000 0.450 58 W N 1.105 122.300 121.300 -0.176 0.000 2.421 58 W HA -0.099 4.561 4.660 0.000 0.000 0.270 58 W C 1.774 178.005 176.519 -0.480 0.000 1.233 58 W CA 1.149 58.310 57.345 -0.306 0.000 1.226 58 W CB -0.749 28.478 29.460 -0.388 0.000 1.121 58 W HN 0.013 nan 8.180 nan 0.000 0.579 59 V N 1.449 120.711 119.914 -1.086 0.000 2.649 59 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 59 V C 2.418 178.312 176.094 -0.333 0.000 1.054 59 V CA 1.874 63.653 62.300 -0.868 0.000 1.073 59 V CB -0.228 30.958 31.823 -1.063 0.000 0.699 59 V HN 0.169 nan 8.190 nan 0.000 0.463 60 Q N 0.125 119.742 119.800 -0.305 0.000 2.079 60 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 60 Q C 2.344 178.303 176.000 -0.068 0.000 0.974 60 Q CA 1.776 57.476 55.803 -0.172 0.000 0.840 60 Q CB -0.327 28.322 28.738 -0.149 0.000 0.898 60 Q HN 0.469 nan 8.270 nan 0.000 0.430 61 K N 0.736 121.129 120.400 -0.013 0.000 2.015 61 K HA -0.164 4.156 4.320 -0.000 0.000 0.220 61 K C 0.654 177.387 176.600 0.221 0.000 1.055 61 K CA 1.456 57.815 56.287 0.120 0.000 0.951 61 K CB -0.723 31.906 32.500 0.216 0.000 0.725 61 K HN 0.244 nan 8.250 nan 0.000 0.449 65 D N 2.261 122.687 120.400 0.043 0.000 2.149 65 D HA 0.013 4.653 4.640 -0.000 0.000 0.198 65 D C 1.858 178.188 176.300 0.050 0.000 0.990 65 D CA 1.358 55.377 54.000 0.032 0.000 0.839 65 D CB -0.322 40.478 40.800 -0.001 0.000 0.948 65 D HN 0.462 nan 8.370 nan 0.000 0.460 66 L N 0.598 121.871 121.223 0.084 0.000 2.141 66 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 66 L C 2.346 179.316 176.870 0.167 0.000 1.094 66 L CA 0.927 55.857 54.840 0.151 0.000 0.763 66 L CB -0.077 42.151 42.059 0.281 0.000 0.908 66 L HN -0.033 nan 8.230 nan 0.000 0.437 67 E N 0.166 120.464 120.200 0.164 0.000 2.076 67 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 67 E C 1.478 178.133 176.600 0.092 0.000 0.979 67 E CA 0.686 57.177 56.400 0.152 0.000 0.807 67 E CB 0.061 29.854 29.700 0.155 0.000 0.761 67 E HN 0.444 nan 8.360 nan 0.000 0.454 68 L N 2.035 123.300 121.223 0.070 0.000 2.919 68 L HA 0.109 4.449 4.340 -0.000 0.000 0.242 68 L C 0.236 177.132 176.870 0.043 0.000 1.366 68 L CA -0.278 54.591 54.840 0.048 0.000 1.212 68 L CB -0.777 41.304 42.059 0.037 0.000 1.604 68 L HN -0.025 nan 8.230 nan 0.000 0.433 69 S N 0.000 115.730 115.700 0.051 0.000 2.498 69 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 69 S CA 0.000 58.225 58.200 0.041 0.000 1.107 69 S CB 0.000 63.220 63.200 0.034 0.000 0.593 69 S HN 0.000 nan 8.310 nan 0.000 0.517