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 3ggm_1_A DATA FIRST_RESID 0 DATA SEQUENCE MNVPDMILYN GKITTLDPSQ PEVSAIAITD GLITAVGGDE LLNSATEKTK DATA SEQUENCE KIDLKRKRAI PGLNDSHIHV IRGLE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.000 0 M C 0.000 176.298 176.300 -0.003 0.000 0.000 0 M CA 0.000 55.298 55.300 -0.003 0.000 0.000 0 M CB 0.000 32.597 32.600 -0.004 0.000 0.000 1 N N 3.679 122.377 118.700 -0.003 0.000 2.406 1 N HA 0.433 5.173 4.740 -0.000 0.000 0.251 1 N C -1.316 174.191 175.510 -0.004 0.000 1.069 1 N CA -0.174 52.874 53.050 -0.003 0.000 0.947 1 N CB 1.561 40.046 38.487 -0.002 0.000 1.111 1 N HN 0.377 nan 8.380 nan 0.000 0.497 2 V N 4.367 124.279 119.914 -0.003 0.000 2.448 2 V HA 0.394 4.514 4.120 -0.000 0.000 0.295 2 V C -1.887 174.206 176.094 -0.002 0.000 1.025 2 V CA -1.559 60.739 62.300 -0.004 0.000 0.859 2 V CB 2.083 33.903 31.823 -0.004 0.000 0.988 2 V HN 0.523 nan 8.190 nan 0.000 0.431 3 P HA 0.289 nan 4.420 nan 0.000 0.274 3 P C -0.371 176.932 177.300 0.005 0.000 1.231 3 P CA -0.209 62.893 63.100 0.003 0.000 0.790 3 P CB 1.518 33.221 31.700 0.004 0.000 0.951 4 D N 0.392 120.796 120.400 0.007 0.000 2.249 4 D HA 0.065 4.705 4.640 -0.000 0.000 0.205 4 D C 0.786 177.094 176.300 0.013 0.000 0.962 4 D CA 1.430 55.435 54.000 0.008 0.000 0.860 4 D CB 0.115 40.919 40.800 0.007 0.000 0.955 4 D HN 0.297 nan 8.370 nan 0.000 0.505 5 M N 0.244 119.854 119.600 0.017 0.000 2.484 5 M HA 0.445 4.925 4.480 -0.000 0.000 0.289 5 M C -2.224 174.098 176.300 0.037 0.000 1.206 5 M CA -0.434 54.883 55.300 0.027 0.000 0.892 5 M CB 2.666 35.280 32.600 0.023 0.000 1.712 5 M HN -0.237 nan 8.290 nan 0.000 0.462 6 I N 5.286 125.892 120.570 0.060 0.000 2.497 6 I HA 0.362 4.532 4.170 -0.000 0.000 0.284 6 I C -1.664 174.550 176.117 0.162 0.000 1.060 6 I CA -0.662 60.691 61.300 0.087 0.000 1.071 6 I CB 1.728 39.766 38.000 0.063 0.000 1.216 6 I HN 0.560 nan 8.210 nan 0.000 0.442 7 L N 8.024 129.326 121.223 0.131 0.000 2.282 7 L HA 0.491 4.831 4.340 -0.000 0.000 0.288 7 L C -0.441 176.529 176.870 0.167 0.000 1.033 7 L CA -0.317 54.589 54.840 0.109 0.000 0.807 7 L CB 0.586 42.664 42.059 0.031 0.000 1.209 7 L HN 0.439 nan 8.230 nan 0.000 0.423 8 Y N 0.612 120.911 120.300 -0.002 0.000 2.705 8 Y HA 0.544 5.094 4.550 -0.000 0.000 0.332 8 Y C 0.494 176.394 175.900 -0.001 0.000 1.157 8 Y CA -2.433 55.666 58.100 -0.001 0.000 1.091 8 Y CB 0.702 39.162 38.460 -0.001 0.000 1.301 8 Y HN 0.522 nan 8.280 nan 0.000 0.488 9 N N -0.694 118.026 118.700 0.034 0.000 2.740 9 N HA -0.095 4.645 4.740 -0.000 0.000 0.248 9 N C -0.659 174.799 175.510 -0.087 0.000 1.062 9 N CA 1.129 54.154 53.050 -0.042 0.000 0.704 9 N CB -1.100 37.309 38.487 -0.129 0.000 0.968 9 N HN 1.401 nan 8.380 nan 0.000 0.547 10 G N -0.589 108.184 108.800 -0.045 0.000 3.222 10 G HA2 0.712 4.672 3.960 -0.000 0.000 0.263 10 G HA3 0.712 4.672 3.960 -0.000 0.000 0.263 10 G C -1.316 173.575 174.900 -0.016 0.000 1.312 10 G CA -0.798 44.276 45.100 -0.043 0.000 0.934 10 G HN 0.197 nan 8.290 nan 0.000 0.577 11 K N 0.247 120.638 120.400 -0.015 0.000 2.483 11 K HA 0.548 4.867 4.320 -0.000 0.000 0.256 11 K C -1.264 175.333 176.600 -0.005 0.000 0.961 11 K CA -0.201 56.082 56.287 -0.007 0.000 0.873 11 K CB 2.081 34.576 32.500 -0.008 0.000 1.107 11 K HN 0.287 nan 8.250 nan 0.000 0.432 12 I N 2.138 122.708 120.570 0.001 0.000 2.439 12 I HA 0.179 4.348 4.170 -0.000 0.000 0.285 12 I C -0.257 175.862 176.117 0.003 0.000 1.021 12 I CA -0.745 60.556 61.300 0.002 0.000 1.091 12 I CB 2.140 40.144 38.000 0.006 0.000 1.242 12 I HN 0.432 nan 8.210 nan 0.000 0.439 13 T N 4.104 118.659 114.554 0.002 0.000 2.832 13 T HA 0.393 4.743 4.350 -0.000 0.000 0.296 13 T C 0.314 175.016 174.700 0.003 0.000 0.968 13 T CA -0.248 61.853 62.100 0.002 0.000 1.107 13 T CB 0.872 69.741 68.868 0.001 0.000 0.916 13 T HN 0.773 nan 8.240 nan 0.000 0.517 14 T N 0.406 114.962 114.554 0.004 0.000 2.916 14 T HA 0.546 4.896 4.350 -0.000 0.000 0.292 14 T C 0.357 175.059 174.700 0.003 0.000 1.064 14 T CA -1.045 61.057 62.100 0.004 0.000 1.011 14 T CB 0.930 69.801 68.868 0.005 0.000 1.152 14 T HN 0.389 nan 8.240 nan 0.000 0.510 15 L N 1.114 122.339 121.223 0.003 0.000 2.783 15 L HA 0.317 4.657 4.340 -0.000 0.000 0.236 15 L C 0.434 177.306 176.870 0.003 0.000 1.225 15 L CA -0.225 54.617 54.840 0.003 0.000 1.026 15 L CB -0.195 41.866 42.059 0.003 0.000 1.314 15 L HN 0.695 nan 8.230 nan 0.000 0.489 16 D N 0.977 121.379 120.400 0.003 0.000 2.347 16 D HA 0.155 4.795 4.640 -0.000 0.000 0.235 16 D C -1.650 174.652 176.300 0.003 0.000 1.149 16 D CA -2.133 51.869 54.000 0.003 0.000 0.850 16 D CB 1.905 42.708 40.800 0.004 0.000 1.061 16 D HN -0.105 nan 8.370 nan 0.000 0.487 17 P HA -0.159 nan 4.420 nan 0.000 0.217 17 P C 1.167 178.469 177.300 0.003 0.000 1.148 17 P CA 1.243 64.344 63.100 0.002 0.000 0.828 17 P CB 0.182 31.883 31.700 0.002 0.000 0.783 18 S N -2.499 113.203 115.700 0.003 0.000 2.527 18 S HA -0.017 4.453 4.470 -0.000 0.000 0.222 18 S C 1.004 175.606 174.600 0.003 0.000 0.985 18 S CA 0.161 58.363 58.200 0.003 0.000 0.921 18 S CB -0.464 62.738 63.200 0.003 0.000 0.772 18 S HN 0.158 nan 8.310 nan 0.000 0.529 19 Q N 0.848 120.650 119.800 0.004 0.000 3.966 19 Q HA 0.243 4.583 4.340 -0.000 0.000 0.198 19 Q C -2.519 173.484 176.000 0.005 0.000 0.872 19 Q CA -1.179 54.627 55.803 0.005 0.000 0.767 19 Q CB 1.379 30.120 28.738 0.006 0.000 1.516 19 Q HN 0.222 nan 8.270 nan 0.000 0.434 20 P HA -0.058 nan 4.420 nan 0.000 0.230 20 P C -0.465 176.838 177.300 0.004 0.000 1.158 20 P CA 0.862 63.964 63.100 0.004 0.000 0.769 20 P CB 0.513 32.215 31.700 0.003 0.000 0.807 21 E N 0.169 120.372 120.200 0.005 0.000 2.278 21 E HA 0.370 4.720 4.350 -0.000 0.000 0.272 21 E C -0.499 176.106 176.600 0.008 0.000 0.890 21 E CA -0.752 55.652 56.400 0.006 0.000 0.770 21 E CB 3.074 32.777 29.700 0.005 0.000 1.212 21 E HN -0.126 nan 8.360 nan 0.000 0.415 22 V N -0.837 119.083 119.914 0.011 0.000 3.126 22 V HA 0.656 4.775 4.120 -0.000 0.000 0.314 22 V C 0.702 176.807 176.094 0.019 0.000 1.138 22 V CA -0.527 61.782 62.300 0.016 0.000 1.034 22 V CB 1.829 33.663 31.823 0.018 0.000 1.075 22 V HN 0.647 nan 8.190 nan 0.000 0.442 23 S N -0.483 115.234 115.700 0.029 0.000 2.523 23 S HA 0.743 5.213 4.470 -0.000 0.000 0.217 23 S C 0.474 175.107 174.600 0.056 0.000 0.996 23 S CA 0.329 58.550 58.200 0.035 0.000 0.921 23 S CB 0.264 63.489 63.200 0.042 0.000 0.829 23 S HN 2.021 nan 8.310 nan 0.000 0.495 24 A N 0.837 123.695 122.820 0.062 0.000 2.549 24 A HA 0.818 5.138 4.320 -0.000 0.000 0.297 24 A C -1.322 176.297 177.584 0.059 0.000 1.061 24 A CA -0.727 51.364 52.037 0.089 0.000 0.690 24 A CB 1.369 20.446 19.000 0.129 0.000 1.287 24 A HN 0.541 nan 8.150 nan 0.000 0.402 25 I N 0.723 121.329 120.570 0.061 0.000 2.769 25 I HA 0.766 4.935 4.170 -0.000 0.000 0.298 25 I C -0.407 175.735 176.117 0.042 0.000 1.128 25 I CA -0.827 60.496 61.300 0.040 0.000 1.031 25 I CB 2.055 40.072 38.000 0.028 0.000 1.235 25 I HN 0.950 nan 8.210 nan 0.000 0.423 26 A N 7.844 130.681 122.820 0.028 0.000 2.342 26 A HA 0.823 5.143 4.320 -0.000 0.000 0.323 26 A C -1.138 176.456 177.584 0.017 0.000 1.125 26 A CA -0.531 51.520 52.037 0.023 0.000 0.785 26 A CB 1.001 20.010 19.000 0.015 0.000 1.221 26 A HN 0.615 nan 8.150 nan 0.000 0.463 27 I N 1.639 122.219 120.570 0.017 0.000 2.465 27 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 27 I C -0.531 175.592 176.117 0.009 0.000 1.014 27 I CA -0.291 61.016 61.300 0.012 0.000 1.093 27 I CB 2.600 40.607 38.000 0.012 0.000 1.267 27 I HN 0.559 nan 8.210 nan 0.000 0.431 28 T N 3.743 118.301 114.554 0.006 0.000 2.847 28 T HA 0.228 4.578 4.350 -0.000 0.000 0.291 28 T C -1.017 173.685 174.700 0.004 0.000 0.998 28 T CA -0.495 61.608 62.100 0.005 0.000 0.967 28 T CB 0.757 69.627 68.868 0.003 0.000 0.954 28 T HN 0.540 nan 8.240 nan 0.000 0.441 29 D N 2.596 122.998 120.400 0.003 0.000 3.898 29 D HA -0.164 4.476 4.640 -0.000 0.000 0.217 29 D C 1.448 177.750 176.300 0.002 0.000 1.023 29 D CA 1.794 55.795 54.000 0.002 0.000 1.163 29 D CB -0.498 40.303 40.800 0.001 0.000 0.753 29 D HN 1.110 nan 8.370 nan 0.000 0.386 30 G N 1.493 110.294 108.800 0.002 0.000 2.320 30 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.293 30 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.293 30 G C 0.530 175.431 174.900 0.002 0.000 1.023 30 G CA 1.292 46.393 45.100 0.001 0.000 0.692 30 G HN 0.575 nan 8.290 nan 0.000 0.540 31 L N 0.190 121.415 121.223 0.003 0.000 2.354 31 L HA 0.505 4.845 4.340 -0.000 0.000 0.269 31 L C 0.335 177.208 176.870 0.005 0.000 1.005 31 L CA -1.637 53.205 54.840 0.003 0.000 0.819 31 L CB 1.644 43.705 42.059 0.003 0.000 1.311 31 L HN -0.194 nan 8.230 nan 0.000 0.423 32 I N 1.498 122.071 120.570 0.005 0.000 2.587 32 I HA 0.017 4.187 4.170 -0.000 0.000 0.284 32 I C 1.169 177.290 176.117 0.006 0.000 1.134 32 I CA 0.492 61.796 61.300 0.007 0.000 1.410 32 I CB 0.710 38.715 38.000 0.007 0.000 1.392 32 I HN 0.738 nan 8.210 nan 0.000 0.545 33 T N 4.140 118.698 114.554 0.007 0.000 3.040 33 T HA 0.436 4.786 4.350 -0.000 0.000 0.252 33 T C 0.648 175.352 174.700 0.005 0.000 1.064 33 T CA 0.365 62.468 62.100 0.005 0.000 1.110 33 T CB 0.513 69.384 68.868 0.004 0.000 0.921 33 T HN 0.773 nan 8.240 nan 0.000 0.480 34 A N 0.847 123.671 122.820 0.007 0.000 2.583 34 A HA 0.676 4.996 4.320 -0.000 0.000 0.292 34 A C -1.580 176.011 177.584 0.012 0.000 1.045 34 A CA -0.816 51.226 52.037 0.008 0.000 0.672 34 A CB 0.931 19.934 19.000 0.005 0.000 1.283 34 A HN 0.548 nan 8.150 nan 0.000 0.419 35 V N -1.563 118.358 119.914 0.012 0.000 3.078 35 V HA 1.069 5.189 4.120 -0.000 0.000 0.311 35 V C 0.222 176.325 176.094 0.015 0.000 1.138 35 V CA 0.370 62.680 62.300 0.016 0.000 1.007 35 V CB 1.107 32.938 31.823 0.014 0.000 1.045 35 V HN 2.803 nan 8.190 nan 0.000 0.432 36 G N 1.123 109.935 108.800 0.020 0.000 2.553 36 G HA2 0.595 4.555 3.960 -0.000 0.000 0.106 36 G HA3 0.595 4.555 3.960 -0.000 0.000 0.106 36 G C -0.021 174.896 174.900 0.028 0.000 1.126 36 G CA 0.412 45.524 45.100 0.019 0.000 1.075 36 G HN 1.729 nan 8.290 nan 0.000 0.472 37 G N -0.749 108.066 108.800 0.026 0.000 3.119 37 G HA2 0.509 4.469 3.960 -0.000 0.000 0.206 37 G HA3 0.509 4.469 3.960 -0.000 0.000 0.206 37 G C 0.492 175.414 174.900 0.037 0.000 1.313 37 G CA 0.947 46.069 45.100 0.037 0.000 1.010 37 G HN 0.935 nan 8.290 nan 0.000 0.578 38 D N -0.283 120.139 120.400 0.037 0.000 2.378 38 D HA -0.105 4.535 4.640 -0.000 0.000 0.222 38 D C 1.770 178.036 176.300 -0.056 0.000 0.980 38 D CA 1.101 55.094 54.000 -0.011 0.000 0.907 38 D CB 0.009 40.806 40.800 -0.004 0.000 0.899 38 D HN 0.489 nan 8.370 nan 0.000 0.527 39 E N 0.959 121.142 120.200 -0.027 0.000 2.268 39 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 39 E C 1.703 178.278 176.600 -0.041 0.000 0.995 39 E CA 0.366 56.746 56.400 -0.033 0.000 0.836 39 E CB -0.533 29.157 29.700 -0.017 0.000 0.763 39 E HN 0.291 nan 8.360 nan 0.000 0.491 40 L N 0.937 122.138 121.223 -0.035 0.000 2.187 40 L HA -0.101 4.239 4.340 -0.000 0.000 0.213 40 L C 2.507 179.339 176.870 -0.063 0.000 1.100 40 L CA 1.150 55.970 54.840 -0.033 0.000 0.765 40 L CB -0.616 41.437 42.059 -0.010 0.000 0.904 40 L HN 0.136 nan 8.230 nan 0.000 0.437 41 L N -0.704 120.450 121.223 -0.115 0.000 2.353 41 L HA -0.177 4.163 4.340 -0.000 0.000 0.220 41 L C 1.865 178.675 176.870 -0.101 0.000 1.133 41 L CA 0.442 55.188 54.840 -0.157 0.000 0.798 41 L CB -0.566 41.323 42.059 -0.282 0.000 0.922 41 L HN 0.379 nan 8.230 nan 0.000 0.445 42 N N -0.456 118.201 118.700 -0.073 0.000 2.459 42 N HA -0.114 4.626 4.740 -0.000 0.000 0.181 42 N C 1.989 177.476 175.510 -0.039 0.000 1.046 42 N CA 1.423 54.442 53.050 -0.051 0.000 0.904 42 N CB -0.015 38.448 38.487 -0.040 0.000 0.964 42 N HN 0.381 nan 8.380 nan 0.000 0.444 43 S N -0.657 115.021 115.700 -0.037 0.000 2.528 43 S HA 0.306 4.776 4.470 -0.000 0.000 0.219 43 S C 0.949 175.534 174.600 -0.025 0.000 0.985 43 S CA -0.382 57.803 58.200 -0.026 0.000 0.914 43 S CB 0.142 63.330 63.200 -0.019 0.000 0.776 43 S HN 0.251 nan 8.310 nan 0.000 0.526 44 A N 1.926 124.725 122.820 -0.035 0.000 2.366 44 A HA 0.605 4.925 4.320 -0.000 0.000 0.249 44 A C 0.622 178.191 177.584 -0.025 0.000 1.084 44 A CA 0.139 52.158 52.037 -0.030 0.000 0.794 44 A CB 0.195 19.169 19.000 -0.043 0.000 1.034 44 A HN 0.709 nan 8.150 nan 0.000 0.491 45 T N -2.204 112.340 114.554 -0.017 0.000 2.812 45 T HA 0.453 4.803 4.350 -0.000 0.000 0.294 45 T C 0.518 175.213 174.700 -0.009 0.000 1.159 45 T CA -0.456 61.636 62.100 -0.013 0.000 1.008 45 T CB 0.981 69.843 68.868 -0.010 0.000 1.289 45 T HN 0.542 nan 8.240 nan 0.000 0.514 46 E N 0.729 120.925 120.200 -0.007 0.000 2.197 46 E HA -0.247 4.103 4.350 -0.000 0.000 0.205 46 E C 1.659 178.258 176.600 -0.001 0.000 1.029 46 E CA 1.712 58.109 56.400 -0.004 0.000 0.828 46 E CB -0.193 29.505 29.700 -0.003 0.000 0.737 46 E HN 0.653 nan 8.360 nan 0.000 0.464 47 K N 0.518 120.917 120.400 -0.001 0.000 2.228 47 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 47 K C 1.160 177.762 176.600 0.004 0.000 1.051 47 K CA 0.773 57.061 56.287 0.002 0.000 0.960 47 K CB -0.141 32.359 32.500 0.001 0.000 0.743 47 K HN 0.158 nan 8.250 nan 0.000 0.458 48 T N 1.042 115.598 114.554 0.002 0.000 2.817 48 T HA 0.143 4.492 4.350 -0.000 0.000 0.295 48 T C -0.188 174.520 174.700 0.014 0.000 0.958 48 T CA -0.671 61.433 62.100 0.006 0.000 1.157 48 T CB 0.585 69.453 68.868 0.000 0.000 0.898 48 T HN -0.160 nan 8.240 nan 0.000 0.536 49 K N 3.359 123.771 120.400 0.020 0.000 2.322 49 K HA 0.328 4.648 4.320 -0.000 0.000 0.283 49 K C 0.330 176.960 176.600 0.050 0.000 1.042 49 K CA -0.349 55.956 56.287 0.030 0.000 0.958 49 K CB 0.729 33.244 32.500 0.026 0.000 0.984 49 K HN 0.770 nan 8.250 nan 0.000 0.473 50 K N 2.642 123.087 120.400 0.074 0.000 2.345 50 K HA 0.537 4.857 4.320 -0.000 0.000 0.255 50 K C -0.834 175.868 176.600 0.170 0.000 0.934 50 K CA -0.603 55.770 56.287 0.144 0.000 0.801 50 K CB 1.490 34.075 32.500 0.143 0.000 1.137 50 K HN 0.344 nan 8.250 nan 0.000 0.424 51 I N 2.191 122.864 120.570 0.171 0.000 2.410 51 I HA 0.100 4.270 4.170 -0.000 0.000 0.286 51 I C -0.859 175.141 176.117 -0.195 0.000 1.009 51 I CA -0.844 60.473 61.300 0.029 0.000 1.111 51 I CB 1.797 39.794 38.000 -0.005 0.000 1.262 51 I HN 0.723 nan 8.210 nan 0.000 0.443 52 D N 7.158 127.360 120.400 -0.329 0.000 2.352 52 D HA 0.149 4.789 4.640 -0.000 0.000 0.245 52 D C 0.891 176.958 176.300 -0.388 0.000 1.224 52 D CA 0.017 53.577 54.000 -0.734 0.000 0.879 52 D CB 1.098 41.649 40.800 -0.416 0.000 1.057 52 D HN 0.475 nan 8.370 nan 0.000 0.491 53 L N 3.369 124.365 121.223 -0.378 0.000 2.549 53 L HA -0.056 4.284 4.340 -0.000 0.000 0.229 53 L C 1.280 178.061 176.870 -0.148 0.000 1.158 53 L CA 0.282 55.004 54.840 -0.196 0.000 0.842 53 L CB -0.482 41.488 42.059 -0.148 0.000 0.952 53 L HN 0.487 nan 8.230 nan 0.000 0.452 54 K N 0.843 121.140 120.400 -0.172 0.000 3.156 54 K HA -0.241 4.078 4.320 -0.000 0.000 0.266 54 K C 0.036 176.593 176.600 -0.072 0.000 0.966 54 K CA 0.117 56.341 56.287 -0.105 0.000 0.719 54 K CB -0.858 31.595 32.500 -0.079 0.000 1.333 54 K HN 0.281 nan 8.250 nan 0.000 0.468 55 R N -2.277 118.179 120.500 -0.073 0.000 3.951 55 R HA -0.170 4.170 4.340 -0.000 0.000 0.352 55 R C -0.267 176.009 176.300 -0.039 0.000 1.178 55 R CA 1.523 57.595 56.100 -0.046 0.000 0.949 55 R CB -1.566 28.716 30.300 -0.030 0.000 1.452 55 R HN 0.494 nan 8.270 nan 0.000 0.540 56 K N 1.043 121.414 120.400 -0.048 0.000 2.168 56 K HA 0.225 4.545 4.320 -0.000 0.000 0.258 56 K C 0.740 177.320 176.600 -0.032 0.000 1.010 56 K CA -0.528 55.737 56.287 -0.037 0.000 0.929 56 K CB 0.790 33.265 32.500 -0.041 0.000 0.998 56 K HN 0.066 nan 8.250 nan 0.000 0.479 57 R N 0.833 121.319 120.500 -0.023 0.000 2.340 57 R HA 0.278 4.618 4.340 -0.000 0.000 0.300 57 R C -1.099 175.189 176.300 -0.019 0.000 1.069 57 R CA -0.230 55.859 56.100 -0.018 0.000 0.984 57 R CB 0.825 31.117 30.300 -0.013 0.000 1.003 57 R HN 0.683 nan 8.270 nan 0.000 0.459 58 A N 6.180 128.990 122.820 -0.017 0.000 2.292 58 A HA 0.556 4.875 4.320 -0.000 0.000 0.319 58 A C -0.571 177.007 177.584 -0.009 0.000 1.206 58 A CA -0.739 51.289 52.037 -0.015 0.000 0.835 58 A CB 0.544 19.535 19.000 -0.014 0.000 1.164 58 A HN 0.757 nan 8.150 nan 0.000 0.505 59 I N 2.602 123.167 120.570 -0.009 0.000 2.582 59 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 59 I C -2.243 173.870 176.117 -0.007 0.000 1.066 59 I CA -1.994 59.302 61.300 -0.007 0.000 1.053 59 I CB 2.042 40.037 38.000 -0.007 0.000 1.241 59 I HN 0.477 nan 8.210 nan 0.000 0.421 60 P HA 0.218 nan 4.420 nan 0.000 0.268 60 P C 0.137 177.432 177.300 -0.008 0.000 1.204 60 P CA -0.184 62.913 63.100 -0.006 0.000 0.768 60 P CB 0.507 32.206 31.700 -0.003 0.000 0.842 61 G N 2.561 111.354 108.800 -0.012 0.000 2.569 61 G HA2 0.277 4.237 3.960 -0.000 0.000 0.249 61 G HA3 0.277 4.237 3.960 -0.000 0.000 0.249 61 G C -0.347 174.543 174.900 -0.016 0.000 1.216 61 G CA -0.672 44.417 45.100 -0.017 0.000 0.845 61 G HN 0.425 nan 8.290 nan 0.000 0.568 62 L N 1.451 122.662 121.223 -0.018 0.000 2.559 62 L HA 0.053 4.393 4.340 -0.000 0.000 0.274 62 L C 0.323 177.183 176.870 -0.017 0.000 1.205 62 L CA 0.459 55.291 54.840 -0.012 0.000 0.907 62 L CB 0.253 42.305 42.059 -0.012 0.000 1.153 62 L HN 0.615 nan 8.230 nan 0.000 0.490 63 N N 2.546 121.243 118.700 -0.005 0.000 2.727 63 N HA 0.288 5.027 4.740 -0.000 0.000 0.252 63 N C -1.445 174.070 175.510 0.010 0.000 1.283 63 N CA -0.359 52.688 53.050 -0.005 0.000 0.782 63 N CB 0.679 39.163 38.487 -0.005 0.000 1.199 63 N HN 0.682 nan 8.380 nan 0.000 0.520 64 D N -0.711 119.698 120.400 0.015 0.000 2.837 64 D HA 0.200 4.840 4.640 -0.000 0.000 0.220 64 D C 0.720 177.025 176.300 0.009 0.000 1.236 64 D CA -0.473 53.552 54.000 0.042 0.000 0.838 64 D CB 1.458 42.314 40.800 0.095 0.000 1.647 64 D HN 0.163 nan 8.370 nan 0.000 0.486 65 S N 1.579 117.245 115.700 -0.056 0.000 2.469 65 S HA -0.182 4.288 4.470 -0.000 0.000 0.238 65 S C 0.900 175.326 174.600 -0.290 0.000 0.998 65 S CA 1.060 59.141 58.200 -0.199 0.000 0.957 65 S CB -0.385 62.627 63.200 -0.315 0.000 0.764 65 S HN 0.613 nan 8.310 nan 0.000 0.514 66 H N 0.048 119.130 119.070 0.020 0.000 2.586 66 H HA 0.471 5.027 4.556 -0.000 0.000 0.273 66 H C -0.090 175.258 175.328 0.034 0.000 0.997 66 H CA -0.255 55.807 56.048 0.024 0.000 1.177 66 H CB 0.294 30.066 29.762 0.017 0.000 1.471 66 H HN 0.345 nan 8.280 nan 0.000 0.538 67 I N 0.593 121.233 120.570 0.116 0.000 2.474 67 I HA 0.184 4.354 4.170 -0.000 0.000 0.294 67 I C -0.464 175.704 176.117 0.084 0.000 1.005 67 I CA -0.728 60.629 61.300 0.094 0.000 1.113 67 I CB 1.546 39.584 38.000 0.063 0.000 1.289 67 I HN 0.219 nan 8.210 nan 0.000 0.436 68 H N 4.768 123.848 119.070 0.017 0.000 2.587 68 H HA 0.569 5.125 4.556 -0.000 0.000 0.325 68 H C -1.298 174.035 175.328 0.008 0.000 1.012 68 H CA -0.458 55.595 56.048 0.008 0.000 1.213 68 H CB 1.502 31.267 29.762 0.005 0.000 1.431 68 H HN 0.287 nan 8.280 nan 0.000 0.492 69 V N 7.526 127.209 119.914 -0.385 0.000 2.432 69 V HA 0.108 4.227 4.120 -0.000 0.000 0.271 69 V C 0.623 176.590 176.094 -0.211 0.000 1.046 69 V CA -0.425 61.756 62.300 -0.199 0.000 0.945 69 V CB 0.436 32.163 31.823 -0.160 0.000 0.992 69 V HN 0.729 nan 8.190 nan 0.000 0.471 70 I N 6.762 127.357 120.570 0.041 0.000 2.421 70 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 70 I C 0.627 176.770 176.117 0.044 0.000 1.089 70 I CA -0.057 61.320 61.300 0.128 0.000 1.354 70 I CB 0.049 38.123 38.000 0.124 0.000 1.413 70 I HN 0.516 nan 8.210 nan 0.000 0.513 71 R N 4.343 124.870 120.500 0.045 0.000 2.573 71 R HA 0.459 4.799 4.340 -0.000 0.000 0.272 71 R C 0.923 177.239 176.300 0.027 0.000 1.009 71 R CA -0.308 55.801 56.100 0.017 0.000 1.059 71 R CB 0.931 31.231 30.300 -0.000 0.000 1.112 71 R HN 0.898 nan 8.270 nan 0.000 0.517 72 G N 0.614 109.423 108.800 0.014 0.000 2.143 72 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 72 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 72 G C -0.077 174.830 174.900 0.013 0.000 0.991 72 G CA 0.015 45.123 45.100 0.013 0.000 0.689 72 G HN 0.365 nan 8.290 nan 0.000 0.522 73 L N 0.124 121.355 121.223 0.013 0.000 2.326 73 L HA 0.638 4.978 4.340 -0.000 0.000 0.278 73 L C 0.722 177.596 176.870 0.007 0.000 1.092 73 L CA -0.565 54.282 54.840 0.012 0.000 0.810 73 L CB 1.048 43.115 42.059 0.014 0.000 1.153 73 L HN 0.188 nan 8.230 nan 0.000 0.439 74 E N 0.000 120.203 120.200 0.006 0.000 2.725 74 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 74 E CA 0.000 56.402 56.400 0.003 0.000 0.976 74 E CB 0.000 29.702 29.700 0.003 0.000 0.812 74 E HN 0.000 nan 8.360 nan 0.000 0.440