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 2wrl_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPYE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 K N 3.068 123.472 120.400 0.006 0.000 6.098 3 K HA -0.134 4.186 4.320 0.000 0.000 0.538 3 K C -0.261 176.343 176.600 0.008 0.000 1.338 3 K CA 0.401 56.693 56.287 0.008 0.000 1.473 3 K CB -0.649 31.854 32.500 0.005 0.000 1.815 3 K HN 0.546 nan 8.250 nan 0.000 0.359 4 M N 3.135 122.743 119.600 0.012 0.000 2.245 4 M HA 0.008 4.488 4.480 0.000 0.000 0.312 4 M C 0.568 176.873 176.300 0.009 0.000 1.070 4 M CA 0.923 56.229 55.300 0.011 0.000 1.162 4 M CB 0.333 32.944 32.600 0.019 0.000 1.448 4 M HN 0.307 nan 8.290 nan 0.000 0.446 5 K N 0.659 121.059 120.400 -0.000 0.000 2.164 5 K HA 0.375 4.695 4.320 0.000 0.000 0.258 5 K C -0.139 176.460 176.600 -0.001 0.000 0.951 5 K CA -0.698 55.585 56.287 -0.006 0.000 0.844 5 K CB 1.617 34.101 32.500 -0.027 0.000 1.099 5 K HN 0.720 nan 8.250 nan 0.000 0.435 6 T N -1.091 113.471 114.554 0.013 0.000 2.882 6 T HA 0.039 4.389 4.350 0.000 0.000 0.287 6 T C 0.126 174.847 174.700 0.034 0.000 1.014 6 T CA -0.515 61.609 62.100 0.039 0.000 1.049 6 T CB 0.692 69.591 68.868 0.052 0.000 1.001 6 T HN 0.459 nan 8.240 nan 0.000 0.525 7 H N 3.061 122.137 119.070 0.009 0.000 3.004 7 H HA 0.250 4.806 4.556 0.000 0.000 0.267 7 H C 0.959 176.292 175.328 0.007 0.000 1.165 7 H CA -0.532 55.520 56.048 0.006 0.000 1.450 7 H CB 0.836 30.600 29.762 0.003 0.000 1.488 7 H HN 0.611 nan 8.280 nan 0.000 0.478 8 K N 3.293 123.777 120.400 0.140 0.000 2.009 8 K HA -0.096 4.224 4.320 0.000 0.000 0.210 8 K C 2.132 178.859 176.600 0.211 0.000 1.049 8 K CA 1.173 57.539 56.287 0.133 0.000 0.929 8 K CB -0.718 31.810 32.500 0.047 0.000 0.714 8 K HN 0.743 nan 8.250 nan 0.000 0.440 9 G N 1.254 110.265 108.800 0.351 0.000 2.469 9 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 9 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 9 G C 1.714 176.650 174.900 0.060 0.000 1.150 9 G CA 1.626 46.852 45.100 0.210 0.000 0.763 9 G HN 0.418 nan 8.290 nan 0.000 0.561 10 A N 0.667 123.487 122.820 0.000 0.000 1.855 10 A HA 0.038 4.358 4.320 0.000 0.000 0.215 10 A C 2.214 179.799 177.584 0.001 0.000 1.191 10 A CA 2.086 54.055 52.037 -0.113 0.000 0.613 10 A CB -0.554 18.334 19.000 -0.187 0.000 0.829 10 A HN 0.369 nan 8.150 nan 0.000 0.442 11 K N 0.164 120.600 120.400 0.061 0.000 2.089 11 K HA -0.236 4.084 4.320 0.000 0.000 0.210 11 K C 1.637 178.257 176.600 0.035 0.000 1.048 11 K CA 2.058 58.375 56.287 0.050 0.000 0.926 11 K CB -0.216 32.323 32.500 0.064 0.000 0.714 11 K HN 0.441 nan 8.250 nan 0.000 0.448 12 K N -0.003 120.420 120.400 0.039 0.000 2.555 12 K HA -0.083 4.237 4.320 0.000 0.000 0.193 12 K C 1.070 177.680 176.600 0.016 0.000 1.032 12 K CA 0.871 57.175 56.287 0.028 0.000 1.004 12 K CB 0.120 32.640 32.500 0.033 0.000 0.804 12 K HN 0.348 nan 8.250 nan 0.000 0.496 13 R N -0.763 119.741 120.500 0.008 0.000 2.544 13 R HA 0.202 4.542 4.340 0.000 0.000 0.426 13 R C -0.705 175.595 176.300 -0.000 0.000 0.943 13 R CA -0.333 55.768 56.100 0.002 0.000 1.162 13 R CB 0.675 30.971 30.300 -0.006 0.000 1.588 13 R HN -0.036 nan 8.270 nan 0.000 0.563 14 V N 0.811 120.727 119.914 0.002 0.000 2.737 14 V HA 0.382 4.502 4.120 0.000 0.000 0.298 14 V C -1.741 174.359 176.094 0.010 0.000 1.163 14 V CA -0.706 61.597 62.300 0.004 0.000 0.925 14 V CB 2.138 33.956 31.823 -0.009 0.000 1.037 14 V HN 0.322 nan 8.190 nan 0.000 0.433 15 K N 5.997 126.407 120.400 0.017 0.000 2.138 15 K HA 0.651 4.971 4.320 0.000 0.000 0.263 15 K C -0.861 175.749 176.600 0.017 0.000 0.965 15 K CA -0.766 55.532 56.287 0.019 0.000 0.868 15 K CB 1.824 34.339 32.500 0.024 0.000 1.083 15 K HN 0.827 nan 8.250 nan 0.000 0.443 16 I N 3.752 124.329 120.570 0.012 0.000 2.377 16 I HA 0.242 4.412 4.170 0.000 0.000 0.293 16 I C 0.118 176.241 176.117 0.010 0.000 0.987 16 I CA -0.248 61.052 61.300 -0.000 0.000 1.185 16 I CB 1.513 39.502 38.000 -0.019 0.000 1.341 16 I HN 0.857 nan 8.210 nan 0.000 0.455 17 T N 3.604 118.165 114.554 0.011 0.000 2.814 17 T HA 0.487 4.837 4.350 0.000 0.000 0.284 17 T C 1.278 175.986 174.700 0.013 0.000 0.998 17 T CA -0.005 62.108 62.100 0.022 0.000 0.935 17 T CB 1.225 70.118 68.868 0.042 0.000 1.167 17 T HN 0.706 nan 8.240 nan 0.000 0.545 18 A N 0.873 123.706 122.820 0.022 0.000 1.851 18 A HA -0.062 4.258 4.320 0.000 0.000 0.216 18 A C 2.561 180.149 177.584 0.007 0.000 1.195 18 A CA 2.199 54.248 52.037 0.019 0.000 0.622 18 A CB -1.667 17.348 19.000 0.025 0.000 0.831 18 A HN 0.833 nan 8.150 nan 0.000 0.444 19 S N -1.505 114.198 115.700 0.004 0.000 2.465 19 S HA 0.211 4.681 4.470 0.000 0.000 0.241 19 S C 1.484 176.060 174.600 -0.041 0.000 1.000 19 S CA 1.360 59.551 58.200 -0.013 0.000 0.964 19 S CB -0.275 62.919 63.200 -0.011 0.000 0.763 19 S HN 1.832 nan 8.310 nan 0.000 0.512 20 G N 0.975 109.747 108.800 -0.046 0.000 2.163 20 G HA2 -0.218 3.742 3.960 0.000 0.000 0.213 20 G HA3 -0.218 3.742 3.960 0.000 0.000 0.213 20 G C -0.193 174.648 174.900 -0.099 0.000 0.991 20 G CA -0.365 44.691 45.100 -0.072 0.000 0.653 20 G HN 0.477 nan 8.290 nan 0.000 0.518 21 K N 0.468 120.805 120.400 -0.106 0.000 2.270 21 K HA 0.543 4.863 4.320 0.000 0.000 0.276 21 K C 0.370 176.912 176.600 -0.096 0.000 1.023 21 K CA -0.550 55.631 56.287 -0.176 0.000 0.955 21 K CB 2.137 34.490 32.500 -0.244 0.000 0.975 21 K HN 0.026 nan 8.250 nan 0.000 0.471 22 V N 3.489 123.341 119.914 -0.103 0.000 2.509 22 V HA 0.200 4.320 4.120 0.000 0.000 0.284 22 V C -0.082 176.025 176.094 0.022 0.000 1.047 22 V CA -0.633 61.643 62.300 -0.039 0.000 0.952 22 V CB 1.389 33.184 31.823 -0.048 0.000 0.988 22 V HN 0.452 nan 8.190 nan 0.000 0.469 23 V N 3.570 123.510 119.914 0.044 0.000 2.735 23 V HA 0.982 5.102 4.120 0.000 0.000 0.310 23 V C 0.168 176.293 176.094 0.051 0.000 1.061 23 V CA -0.249 62.100 62.300 0.081 0.000 0.913 23 V CB 1.542 33.420 31.823 0.091 0.000 1.005 23 V HN 1.090 nan 8.190 nan 0.000 0.428 24 A N 3.679 126.532 122.820 0.054 0.000 2.535 24 A HA 0.938 5.258 4.320 0.000 0.000 0.296 24 A C -0.499 177.103 177.584 0.030 0.000 1.248 24 A CA -0.732 51.325 52.037 0.033 0.000 0.686 24 A CB 1.556 20.571 19.000 0.025 0.000 1.315 24 A HN 0.572 nan 8.150 nan 0.000 0.460 25 M N -0.163 119.450 119.600 0.021 0.000 2.267 25 M HA 0.481 4.961 4.480 0.000 0.000 0.207 25 M C -0.223 176.087 176.300 0.017 0.000 0.964 25 M CA 0.275 55.586 55.300 0.017 0.000 1.785 25 M CB -0.475 32.134 32.600 0.015 0.000 1.088 25 M HN 0.480 nan 8.290 nan 0.000 0.869 26 K N 1.375 121.784 120.400 0.015 0.000 2.471 26 K HA 0.325 4.645 4.320 0.000 0.000 0.252 26 K C -0.927 175.686 176.600 0.021 0.000 0.938 26 K CA -0.237 56.059 56.287 0.016 0.000 0.796 26 K CB 1.423 33.929 32.500 0.010 0.000 1.161 26 K HN 0.821 nan 8.250 nan 0.000 0.425 27 T N -1.539 113.029 114.554 0.022 0.000 2.900 27 T HA 0.378 4.728 4.350 0.000 0.000 0.307 27 T C 0.767 175.490 174.700 0.038 0.000 1.065 27 T CA 0.336 62.454 62.100 0.029 0.000 1.105 27 T CB 0.698 69.582 68.868 0.027 0.000 0.979 27 T HN 0.760 nan 8.240 nan 0.000 0.544 28 G N 1.371 110.203 108.800 0.054 0.000 2.462 28 G HA2 -0.197 3.763 3.960 0.000 0.000 0.283 28 G HA3 -0.197 3.763 3.960 0.000 0.000 0.283 28 G C 0.025 174.969 174.900 0.073 0.000 1.043 28 G CA 0.411 45.556 45.100 0.074 0.000 1.300 28 G HN 1.094 nan 8.290 nan 0.000 0.518 29 K N -0.443 120.012 120.400 0.092 0.000 2.570 29 K HA 0.129 4.449 4.320 0.000 0.000 0.201 29 K C 1.835 178.501 176.600 0.109 0.000 1.730 29 K CA -0.463 55.872 56.287 0.081 0.000 1.034 29 K CB 0.022 32.552 32.500 0.050 0.000 1.471 29 K HN 0.134 nan 8.250 nan 0.000 0.608 30 R N 1.187 121.764 120.500 0.129 0.000 2.357 30 R HA -0.058 4.282 4.340 0.000 0.000 0.202 30 R C 0.524 176.952 176.300 0.215 0.000 1.047 30 R CA 1.440 57.609 56.100 0.115 0.000 1.034 30 R CB -0.213 30.108 30.300 0.035 0.000 0.875 30 R HN 0.586 nan 8.270 nan 0.000 0.473 31 H N -4.489 114.606 119.070 0.040 0.000 2.100 31 H HA -0.022 4.534 4.556 0.000 0.000 0.144 31 H C 1.039 176.412 175.328 0.075 0.000 1.025 31 H CA -0.383 55.695 56.048 0.050 0.000 0.568 31 H CB -0.633 29.149 29.762 0.035 0.000 0.881 31 H HN -0.100 nan 8.280 nan 0.000 0.374 32 L N 1.967 123.150 121.223 -0.067 0.000 1.971 32 L HA -0.123 4.217 4.340 0.000 0.000 0.215 32 L C 1.073 177.975 176.870 0.052 0.000 1.072 32 L CA 1.775 56.547 54.840 -0.114 0.000 0.758 32 L CB -1.364 40.704 42.059 0.015 0.000 0.889 32 L HN 0.331 nan 8.230 nan 0.000 0.433 33 N N -0.929 117.827 118.700 0.093 0.000 2.097 33 N HA -0.219 4.521 4.740 0.000 0.000 0.234 33 N C 0.668 176.347 175.510 0.282 0.000 1.257 33 N CA 1.548 54.671 53.050 0.121 0.000 0.861 33 N CB 0.042 38.574 38.487 0.074 0.000 1.063 33 N HN 0.646 nan 8.380 nan 0.000 0.461 34 W N -0.805 120.480 121.300 -0.026 0.000 0.489 34 W HA -0.077 4.583 4.660 0.000 0.000 0.137 34 W C -1.211 175.297 176.519 -0.019 0.000 0.611 34 W CA -0.025 57.307 57.345 -0.022 0.000 0.135 34 W CB -0.499 28.942 29.460 -0.031 0.000 0.702 34 W HN 0.596 nan 8.180 nan 0.000 0.296 35 Q N 2.166 121.446 119.800 -0.867 0.000 3.775 35 Q HA 0.225 4.565 4.340 0.000 0.000 0.163 35 Q C -1.622 174.033 176.000 -0.576 0.000 0.819 35 Q CA -0.171 55.021 55.803 -1.019 0.000 0.893 35 Q CB 0.109 27.798 28.738 -1.749 0.000 1.515 35 Q HN 0.268 nan 8.270 nan 0.000 0.482 36 K N 1.749 121.974 120.400 -0.292 0.000 2.640 36 K HA 0.285 4.605 4.320 0.000 0.000 0.245 36 K C -0.150 176.372 176.600 -0.129 0.000 0.962 36 K CA -0.463 55.731 56.287 -0.156 0.000 0.896 36 K CB 1.710 34.167 32.500 -0.072 0.000 1.147 36 K HN 0.598 nan 8.250 nan 0.000 0.445 37 S N 0.757 116.384 115.700 -0.121 0.000 2.536 37 S HA -0.125 4.345 4.470 0.000 0.000 0.290 37 S C 1.556 176.115 174.600 -0.068 0.000 1.302 37 S CA 0.288 58.432 58.200 -0.093 0.000 1.037 37 S CB 0.522 63.678 63.200 -0.073 0.000 0.804 37 S HN 0.805 nan 8.310 nan 0.000 0.506 38 G N 2.030 110.795 108.800 -0.058 0.000 2.574 38 G HA2 -0.370 3.590 3.960 0.000 0.000 0.220 38 G HA3 -0.370 3.590 3.960 0.000 0.000 0.220 38 G C 1.196 176.075 174.900 -0.035 0.000 1.173 38 G CA 1.313 46.387 45.100 -0.043 0.000 0.772 38 G HN 0.908 nan 8.290 nan 0.000 0.585 39 K N 0.187 120.566 120.400 -0.034 0.000 2.117 39 K HA -0.253 4.067 4.320 0.000 0.000 0.215 39 K C 2.309 178.894 176.600 -0.025 0.000 1.053 39 K CA 2.013 58.283 56.287 -0.028 0.000 0.935 39 K CB -0.212 32.270 32.500 -0.029 0.000 0.719 39 K HN 0.452 nan 8.250 nan 0.000 0.460 40 E N 0.588 120.771 120.200 -0.029 0.000 1.992 40 E HA -0.218 4.132 4.350 0.000 0.000 0.202 40 E C 2.140 178.732 176.600 -0.015 0.000 1.007 40 E CA 1.694 58.081 56.400 -0.021 0.000 0.857 40 E CB -0.483 29.200 29.700 -0.027 0.000 0.796 40 E HN 0.581 nan 8.360 nan 0.000 0.486 41 I N -0.171 120.390 120.570 -0.015 0.000 2.300 41 I HA -0.326 3.844 4.170 0.000 0.000 0.252 41 I C 2.681 178.794 176.117 -0.006 0.000 1.119 41 I CA 1.734 63.031 61.300 -0.006 0.000 1.384 41 I CB -0.338 37.658 38.000 -0.007 0.000 1.062 41 I HN 0.058 nan 8.210 nan 0.000 0.426 42 R N 1.530 122.022 120.500 -0.013 0.000 2.075 42 R HA -0.149 4.191 4.340 0.000 0.000 0.230 42 R C 1.766 178.059 176.300 -0.012 0.000 1.140 42 R CA 1.710 57.802 56.100 -0.013 0.000 0.928 42 R CB -0.491 29.799 30.300 -0.017 0.000 0.834 42 R HN 0.518 nan 8.270 nan 0.000 0.429 43 Q N 0.908 120.699 119.800 -0.014 0.000 2.088 43 Q HA -0.064 4.276 4.340 0.000 0.000 0.155 43 Q C -0.664 175.329 176.000 -0.011 0.000 0.759 43 Q CA 0.596 56.389 55.803 -0.015 0.000 1.051 43 Q CB 0.053 28.781 28.738 -0.018 0.000 1.253 43 Q HN 0.008 nan 8.270 nan 0.000 0.397 44 K N 0.045 120.441 120.400 -0.007 0.000 2.606 44 K HA 0.265 4.585 4.320 0.000 0.000 0.196 44 K C 0.060 176.659 176.600 -0.002 0.000 1.048 44 K CA -0.213 56.074 56.287 -0.001 0.000 1.017 44 K CB 0.975 33.479 32.500 0.007 0.000 1.413 44 K HN 0.258 nan 8.250 nan 0.000 0.568 45 G N 0.558 109.354 108.800 -0.007 0.000 3.374 45 G HA2 0.362 4.322 3.960 0.000 0.000 0.200 45 G HA3 0.362 4.322 3.960 0.000 0.000 0.200 45 G C -0.433 174.465 174.900 -0.004 0.000 1.801 45 G CA -0.212 44.883 45.100 -0.008 0.000 0.842 45 G HN 0.344 nan 8.290 nan 0.000 0.688 46 R N -0.595 119.899 120.500 -0.010 0.000 2.939 46 R HA 0.622 4.962 4.340 0.000 0.000 0.254 46 R C -0.706 175.589 176.300 -0.008 0.000 1.123 46 R CA -0.628 55.473 56.100 0.001 0.000 1.020 46 R CB 2.089 32.395 30.300 0.010 0.000 1.206 46 R HN 0.647 nan 8.270 nan 0.000 0.491 47 K N -0.448 119.967 120.400 0.025 0.000 2.571 47 K HA 0.323 4.643 4.320 0.000 0.000 0.289 47 K C -0.732 175.975 176.600 0.179 0.000 1.028 47 K CA -0.884 55.423 56.287 0.032 0.000 0.895 47 K CB 1.081 33.600 32.500 0.031 0.000 1.534 47 K HN 0.261 nan 8.250 nan 0.000 0.421 48 F N 0.329 120.276 119.950 -0.006 0.000 2.220 48 F HA 0.398 4.925 4.527 0.000 0.000 0.203 48 F C 0.247 176.041 175.800 -0.010 0.000 0.733 48 F CA -0.133 57.862 58.000 -0.008 0.000 1.109 48 F CB 1.129 40.125 39.000 -0.007 0.000 2.166 48 F HN 0.395 nan 8.300 nan 0.000 0.659 49 V N 0.207 120.232 119.914 0.186 0.000 2.850 49 V HA 0.140 4.260 4.120 0.000 0.000 0.233 49 V C -1.674 174.402 176.094 -0.030 0.000 1.924 49 V CA -1.182 61.152 62.300 0.057 0.000 0.752 49 V CB -0.650 31.190 31.823 0.029 0.000 1.229 49 V HN 0.482 nan 8.190 nan 0.000 0.564 50 L N 4.488 125.698 121.223 -0.023 0.000 2.331 50 L HA 1.069 5.409 4.340 0.000 0.000 0.268 50 L C 1.440 178.285 176.870 -0.042 0.000 1.015 50 L CA 1.345 56.148 54.840 -0.061 0.000 0.807 50 L CB 1.650 43.676 42.059 -0.055 0.000 1.293 50 L HN 2.610 nan 8.230 nan 0.000 0.451 51 A N 1.310 124.099 122.820 -0.051 0.000 2.068 51 A HA -0.384 3.936 4.320 0.000 0.000 0.231 51 A C 1.807 179.369 177.584 -0.036 0.000 0.430 51 A CA 2.091 54.105 52.037 -0.038 0.000 1.105 51 A CB -1.832 17.154 19.000 -0.024 0.000 1.437 51 A HN 0.727 nan 8.150 nan 0.000 0.706 52 K N 0.012 120.392 120.400 -0.033 0.000 2.217 52 K HA 0.070 4.390 4.320 0.000 0.000 0.202 52 K C -0.575 176.001 176.600 -0.041 0.000 1.051 52 K CA 1.398 57.666 56.287 -0.031 0.000 0.952 52 K CB -0.622 31.865 32.500 -0.022 0.000 0.736 52 K HN 0.706 nan 8.250 nan 0.000 0.453 53 P HA -0.134 nan 4.420 nan 0.000 0.217 53 P C 0.459 177.720 177.300 -0.066 0.000 1.151 53 P CA 1.290 64.351 63.100 -0.064 0.000 0.828 53 P CB 0.212 31.858 31.700 -0.091 0.000 0.788 54 E N 1.082 121.243 120.200 -0.066 0.000 2.038 54 E HA -0.153 4.197 4.350 0.000 0.000 0.195 54 E C 2.380 178.950 176.600 -0.050 0.000 1.000 54 E CA 1.396 57.758 56.400 -0.062 0.000 0.803 54 E CB -0.945 28.723 29.700 -0.054 0.000 0.750 54 E HN 0.154 nan 8.360 nan 0.000 0.448 55 A N 1.147 123.942 122.820 -0.041 0.000 2.032 55 A HA -0.277 4.043 4.320 0.000 0.000 0.221 55 A C 2.000 179.563 177.584 -0.034 0.000 1.165 55 A CA 1.820 53.838 52.037 -0.032 0.000 0.645 55 A CB -0.415 18.569 19.000 -0.027 0.000 0.807 55 A HN 0.139 nan 8.150 nan 0.000 0.453 56 E N -0.104 120.069 120.200 -0.044 0.000 2.005 56 E HA -0.071 4.279 4.350 0.000 0.000 0.191 56 E C 2.092 178.667 176.600 -0.040 0.000 0.987 56 E CA 1.109 57.481 56.400 -0.047 0.000 0.814 56 E CB -0.253 29.416 29.700 -0.051 0.000 0.772 56 E HN 0.537 nan 8.360 nan 0.000 0.453 57 R N 0.352 120.819 120.500 -0.054 0.000 2.332 57 R HA -0.134 4.206 4.340 0.000 0.000 0.239 57 R C 1.169 177.436 176.300 -0.055 0.000 1.160 57 R CA 0.711 56.772 56.100 -0.066 0.000 1.020 57 R CB -0.424 29.816 30.300 -0.099 0.000 0.859 57 R HN 0.273 nan 8.270 nan 0.000 0.478 58 I N 0.536 121.085 120.570 -0.036 0.000 3.680 58 I HA -0.048 4.122 4.170 0.000 0.000 0.306 58 I C 0.773 176.896 176.117 0.010 0.000 1.260 58 I CA 1.084 62.372 61.300 -0.019 0.000 1.201 58 I CB -0.448 37.543 38.000 -0.015 0.000 1.009 58 I HN 0.073 nan 8.210 nan 0.000 0.467 59 K N 0.024 120.436 120.400 0.020 0.000 2.521 59 K HA 0.358 4.678 4.320 0.000 0.000 0.213 59 K C 0.738 177.378 176.600 0.066 0.000 1.223 59 K CA 0.077 56.404 56.287 0.066 0.000 1.013 59 K CB 0.950 33.517 32.500 0.112 0.000 1.017 59 K HN 0.109 nan 8.250 nan 0.000 0.591 60 L N 2.273 123.515 121.223 0.032 0.000 3.154 60 L HA 0.242 4.582 4.340 0.000 0.000 0.266 60 L C 0.579 177.471 176.870 0.036 0.000 1.300 60 L CA -0.254 54.609 54.840 0.037 0.000 1.028 60 L CB -0.152 41.917 42.059 0.016 0.000 1.412 60 L HN 0.050 nan 8.230 nan 0.000 0.564 61 L N -1.324 119.927 121.223 0.047 0.000 1.925 61 L HA -0.063 4.277 4.340 0.000 0.000 0.214 61 L C 2.091 179.085 176.870 0.207 0.000 1.091 61 L CA 1.230 56.117 54.840 0.078 0.000 0.768 61 L CB -1.035 41.060 42.059 0.060 0.000 0.887 61 L HN 0.086 nan 8.230 nan 0.000 0.433 62 L N 0.624 121.932 121.223 0.142 0.000 2.270 62 L HA -0.139 4.201 4.340 0.000 0.000 0.217 62 L C -0.144 176.801 176.870 0.126 0.000 1.107 62 L CA 1.094 56.007 54.840 0.122 0.000 0.772 62 L CB -1.764 40.332 42.059 0.063 0.000 0.902 62 L HN 0.507 nan 8.230 nan 0.000 0.439 63 P HA -0.031 nan 4.420 nan 0.000 0.252 63 P C -0.061 177.370 177.300 0.218 0.000 1.211 63 P CA 0.031 63.206 63.100 0.124 0.000 0.824 63 P CB 0.479 32.231 31.700 0.086 0.000 1.077 64 Y N -0.422 119.882 120.300 0.008 0.000 2.501 64 Y HA -0.002 4.548 4.550 0.000 0.000 0.326 64 Y C 0.816 176.719 175.900 0.006 0.000 1.692 64 Y CA 1.386 59.489 58.100 0.005 0.000 1.425 64 Y CB -1.510 36.953 38.460 0.004 0.000 2.066 64 Y HN 0.422 nan 8.280 nan 0.000 0.254 65 E N 0.000 120.264 120.200 0.106 0.000 2.725 65 E HA 0.000 4.350 4.350 0.000 0.000 0.291 65 E CA 0.000 nan 56.400 nan 0.000 0.976 65 E CB 0.000 nan 29.700 nan 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440