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 2b9n_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKMAK RRIKITGTGK VMAFKSGKRH QNTGKSGDEI RGKGKGFVLA DATA SEQUENCE KAEWARMKLM LPR 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 0.000 177.311 177.300 0.018 0.000 1.155 2 P CA 0.000 63.108 63.100 0.013 0.000 0.800 2 P CB 0.000 31.710 31.700 0.017 0.000 0.726 3 K N 0.501 120.916 120.400 0.024 0.000 2.533 3 K HA 0.774 5.094 4.320 0.000 0.000 0.272 3 K C -0.357 176.275 176.600 0.052 0.000 0.985 3 K CA -0.950 55.354 56.287 0.029 0.000 0.876 3 K CB 2.134 34.637 32.500 0.006 0.000 1.452 3 K HN 0.487 nan 8.250 nan 0.000 0.439 4 M N -0.757 118.882 119.600 0.066 0.000 2.036 4 M HA 0.552 5.032 4.480 0.000 0.000 0.402 4 M C -1.604 174.646 176.300 -0.084 0.000 2.195 4 M CA -0.133 55.234 55.300 0.111 0.000 1.457 4 M CB -0.837 32.031 32.600 0.447 0.000 2.935 4 M HN 0.421 nan 8.290 nan 0.000 0.901 5 K N 0.135 120.530 120.400 -0.009 0.000 3.196 5 K HA 0.163 4.483 4.320 0.000 0.000 0.390 5 K C -0.256 176.415 176.600 0.118 0.000 1.240 5 K CA 0.710 56.962 56.287 -0.058 0.000 0.980 5 K CB -1.397 30.967 32.500 -0.227 0.000 1.252 5 K HN 0.745 nan 8.250 nan 0.000 0.423 6 T N -0.824 113.806 114.554 0.126 0.000 3.858 6 T HA -0.202 4.148 4.350 0.000 0.000 0.269 6 T C 0.982 175.783 174.700 0.169 0.000 1.200 6 T CA 1.286 63.475 62.100 0.149 0.000 1.049 6 T CB -1.056 67.876 68.868 0.105 0.000 0.979 6 T HN 0.627 nan 8.240 nan 0.000 0.595 7 H N 0.351 119.442 119.070 0.036 0.000 2.316 7 H HA -0.270 4.287 4.556 0.000 0.000 0.249 7 H C 1.895 177.241 175.328 0.029 0.000 1.182 7 H CA 2.411 58.477 56.048 0.030 0.000 1.193 7 H CB -0.780 28.997 29.762 0.024 0.000 1.517 7 H HN 0.482 nan 8.280 nan 0.000 0.544 8 K N -0.621 119.880 120.400 0.167 0.000 2.583 8 K HA -0.212 4.108 4.320 0.000 0.000 0.234 8 K C 2.054 178.697 176.600 0.071 0.000 0.679 8 K CA 1.326 57.669 56.287 0.093 0.000 0.855 8 K CB -0.426 32.116 32.500 0.070 0.000 0.335 8 K HN 0.068 nan 8.250 nan 0.000 1.043 9 M N -0.421 119.212 119.600 0.054 0.000 2.165 9 M HA -0.402 4.078 4.480 0.000 0.000 0.245 9 M C 2.001 178.330 176.300 0.048 0.000 0.969 9 M CA 2.376 57.703 55.300 0.045 0.000 0.990 9 M CB -1.536 31.090 32.600 0.043 0.000 1.457 9 M HN 0.629 nan 8.290 nan 0.000 0.379 10 A N -0.168 122.681 122.820 0.049 0.000 1.917 10 A HA -0.217 4.103 4.320 0.000 0.000 0.219 10 A C 2.011 179.621 177.584 0.044 0.000 1.182 10 A CA 2.165 54.223 52.037 0.036 0.000 0.633 10 A CB -0.416 18.588 19.000 0.008 0.000 0.819 10 A HN 0.653 nan 8.150 nan 0.000 0.448 11 K N 0.116 120.549 120.400 0.055 0.000 1.997 11 K HA -0.034 4.286 4.320 0.000 0.000 0.219 11 K C 1.148 177.772 176.600 0.041 0.000 1.023 11 K CA 0.676 56.992 56.287 0.049 0.000 1.003 11 K CB -0.488 32.042 32.500 0.050 0.000 0.842 11 K HN 0.635 nan 8.250 nan 0.000 0.445 12 R N 2.127 122.649 120.500 0.035 0.000 2.829 12 R HA -0.082 4.258 4.340 0.000 0.000 0.267 12 R C -0.873 175.453 176.300 0.042 0.000 0.985 12 R CA 0.074 56.192 56.100 0.029 0.000 1.128 12 R CB -0.096 30.218 30.300 0.023 0.000 1.010 12 R HN 0.192 nan 8.270 nan 0.000 0.449 13 R N 0.309 120.839 120.500 0.049 0.000 3.856 13 R HA -0.202 4.138 4.340 0.000 0.000 0.090 13 R C -0.674 175.667 176.300 0.069 0.000 0.558 13 R CA 1.374 57.516 56.100 0.071 0.000 0.705 13 R CB -0.962 29.373 30.300 0.059 0.000 1.208 13 R HN 0.554 nan 8.270 nan 0.000 0.192 14 I N 0.690 121.311 120.570 0.085 0.000 1.640 14 I HA 0.130 4.300 4.170 0.000 0.000 0.315 14 I C -1.266 174.900 176.117 0.081 0.000 3.087 14 I CA -0.546 60.802 61.300 0.079 0.000 1.019 14 I CB 0.741 38.776 38.000 0.060 0.000 2.438 14 I HN 0.755 nan 8.210 nan 0.000 0.692 15 K N 2.007 122.453 120.400 0.077 0.000 2.081 15 K HA 0.194 4.514 4.320 0.000 0.000 1.022 15 K C -1.938 174.701 176.600 0.066 0.000 1.085 15 K CA -0.242 56.081 56.287 0.061 0.000 0.993 15 K CB -0.126 32.405 32.500 0.051 0.000 3.477 15 K HN 0.458 nan 8.250 nan 0.000 0.105 16 I N 2.120 122.721 120.570 0.052 0.000 2.918 16 I HA 0.447 4.617 4.170 0.000 0.000 0.316 16 I C 0.966 177.088 176.117 0.007 0.000 1.001 16 I CA -0.223 61.106 61.300 0.048 0.000 1.142 16 I CB 1.485 39.519 38.000 0.057 0.000 1.356 16 I HN 0.605 nan 8.210 nan 0.000 0.524 17 T N -0.800 113.741 114.554 -0.021 0.000 2.895 17 T HA 0.482 4.832 4.350 0.000 0.000 0.283 17 T C 1.186 175.870 174.700 -0.027 0.000 1.014 17 T CA -0.335 61.741 62.100 -0.041 0.000 1.037 17 T CB 1.382 70.198 68.868 -0.088 0.000 1.006 17 T HN 0.820 nan 8.240 nan 0.000 0.468 18 G N 1.668 110.454 108.800 -0.023 0.000 2.550 18 G HA2 -0.340 3.620 3.960 0.000 0.000 0.222 18 G HA3 -0.340 3.620 3.960 0.000 0.000 0.222 18 G C 1.591 176.482 174.900 -0.016 0.000 1.113 18 G CA 1.706 46.797 45.100 -0.015 0.000 0.748 18 G HN 1.183 nan 8.290 nan 0.000 0.585 19 T N -1.657 112.879 114.554 -0.031 0.000 2.836 19 T HA 0.089 4.439 4.350 0.000 0.000 0.268 19 T C 2.023 176.718 174.700 -0.009 0.000 1.080 19 T CA 1.317 63.398 62.100 -0.032 0.000 1.128 19 T CB -0.604 68.224 68.868 -0.067 0.000 0.839 19 T HN 1.684 nan 8.240 nan 0.000 0.507 20 G N 0.563 109.366 108.800 0.004 0.000 2.142 20 G HA2 -0.175 3.785 3.960 0.000 0.000 0.225 20 G HA3 -0.175 3.785 3.960 0.000 0.000 0.225 20 G C -0.173 174.772 174.900 0.074 0.000 1.015 20 G CA 0.180 45.300 45.100 0.032 0.000 0.716 20 G HN 0.764 nan 8.290 nan 0.000 0.508 21 K N -1.262 119.175 120.400 0.062 0.000 2.433 21 K HA 0.844 5.164 4.320 0.000 0.000 0.252 21 K C -0.656 176.044 176.600 0.166 0.000 1.015 21 K CA -0.954 55.433 56.287 0.167 0.000 0.860 21 K CB 2.987 35.438 32.500 -0.081 0.000 1.359 21 K HN 0.171 nan 8.250 nan 0.000 0.452 22 V N 1.297 121.568 119.914 0.595 0.000 3.012 22 V HA 0.531 4.651 4.120 0.000 0.000 0.307 22 V C -1.257 175.344 176.094 0.844 0.000 1.166 22 V CA -0.860 61.748 62.300 0.513 0.000 0.974 22 V CB 1.941 33.950 31.823 0.309 0.000 1.040 22 V HN 0.719 nan 8.190 nan 0.000 0.428 23 M N 2.768 122.592 119.600 0.373 0.000 2.569 23 M HA 0.939 5.419 4.480 0.000 0.000 0.279 23 M C -1.343 175.068 176.300 0.185 0.000 1.253 23 M CA -0.947 54.572 55.300 0.366 0.000 0.867 23 M CB 2.120 34.852 32.600 0.221 0.000 1.727 23 M HN 0.993 nan 8.290 nan 0.000 0.467 24 A N 2.367 125.284 122.820 0.161 0.000 2.422 24 A HA 0.738 5.058 4.320 0.000 0.000 0.302 24 A C -1.175 176.503 177.584 0.157 0.000 1.041 24 A CA -0.628 51.495 52.037 0.143 0.000 0.708 24 A CB 0.565 19.633 19.000 0.114 0.000 1.257 24 A HN 0.762 nan 8.150 nan 0.000 0.414 25 F N 2.694 122.656 119.950 0.019 0.000 2.484 25 F HA -0.156 4.371 4.527 0.000 0.000 0.387 25 F C 1.763 177.563 175.800 0.001 0.000 0.994 25 F CA 1.683 59.683 58.000 0.000 0.000 1.223 25 F CB 0.264 39.248 39.000 -0.025 0.000 0.917 25 F HN 0.883 nan 8.300 nan 0.000 0.572 26 K N 1.633 122.062 120.400 0.049 0.000 2.609 26 K HA -0.358 3.962 4.320 0.000 0.000 0.130 26 K C 1.013 177.675 176.600 0.103 0.000 0.669 26 K CA 2.003 58.328 56.287 0.063 0.000 0.842 26 K CB -0.645 31.893 32.500 0.064 0.000 0.258 26 K HN 0.648 nan 8.250 nan 0.000 1.065 27 S N -1.958 113.800 115.700 0.096 0.000 4.053 27 S HA -0.033 4.437 4.470 0.000 0.000 0.143 27 S C 0.439 175.067 174.600 0.046 0.000 1.133 27 S CA 0.684 58.925 58.200 0.069 0.000 0.852 27 S CB -1.445 61.792 63.200 0.062 0.000 0.703 27 S HN 0.769 nan 8.310 nan 0.000 0.812 28 G N 1.827 110.654 108.800 0.046 0.000 2.800 28 G HA2 0.006 3.966 3.960 0.000 0.000 0.190 28 G HA3 0.006 3.966 3.960 0.000 0.000 0.190 28 G C 0.817 175.737 174.900 0.034 0.000 1.468 28 G CA 1.435 46.556 45.100 0.035 0.000 0.840 28 G HN 0.596 nan 8.290 nan 0.000 0.588 29 K N -0.949 119.474 120.400 0.039 0.000 2.557 29 K HA 0.288 4.608 4.320 0.000 0.000 0.246 29 K C 1.100 177.735 176.600 0.058 0.000 1.206 29 K CA -0.478 55.834 56.287 0.040 0.000 0.820 29 K CB -0.198 32.322 32.500 0.034 0.000 1.588 29 K HN 0.317 nan 8.250 nan 0.000 0.409 30 R N 1.286 121.825 120.500 0.066 0.000 2.159 30 R HA -0.312 4.028 4.340 0.000 0.000 0.354 30 R C -0.806 175.593 176.300 0.164 0.000 0.982 30 R CA 1.493 57.653 56.100 0.101 0.000 1.011 30 R CB -0.417 29.944 30.300 0.102 0.000 0.725 30 R HN 0.686 nan 8.270 nan 0.000 0.416 31 H N 0.108 119.177 119.070 -0.001 0.000 2.770 31 H HA -0.199 4.357 4.556 0.000 0.000 0.309 31 H C -0.113 175.210 175.328 -0.009 0.000 1.206 31 H CA 1.804 57.846 56.048 -0.011 0.000 1.147 31 H CB -0.959 28.790 29.762 -0.022 0.000 1.422 31 H HN 0.629 nan 8.280 nan 0.000 0.420 32 Q N -1.723 118.094 119.800 0.028 0.000 1.478 32 Q HA 0.071 4.411 4.340 0.000 0.000 0.147 32 Q C -0.368 175.630 176.000 -0.003 0.000 0.419 32 Q CA -0.284 55.521 55.803 0.002 0.000 0.745 32 Q CB 0.218 28.970 28.738 0.022 0.000 0.744 32 Q HN 0.309 nan 8.270 nan 0.000 0.145 33 N N 1.579 120.284 118.700 0.009 0.000 2.430 33 N HA 0.387 5.127 4.740 0.000 0.000 0.292 33 N C -0.660 174.859 175.510 0.015 0.000 1.051 33 N CA 0.531 53.585 53.050 0.007 0.000 0.917 33 N CB 1.964 40.455 38.487 0.005 0.000 1.164 33 N HN 0.600 nan 8.380 nan 0.000 0.484 34 T N -3.359 111.202 114.554 0.013 0.000 5.087 34 T HA 0.075 4.425 4.350 0.000 0.000 0.147 34 T C 0.856 175.565 174.700 0.016 0.000 0.560 34 T CA -0.174 61.937 62.100 0.018 0.000 0.606 34 T CB -1.299 67.587 68.868 0.030 0.000 0.800 34 T HN 0.542 nan 8.240 nan 0.000 0.321 35 G N 2.108 110.914 108.800 0.010 0.000 2.469 35 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 35 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 35 G C 1.093 176.000 174.900 0.012 0.000 1.150 35 G CA 1.400 46.506 45.100 0.009 0.000 0.763 35 G HN 0.960 nan 8.290 nan 0.000 0.561 36 K N -0.853 119.554 120.400 0.012 0.000 2.279 36 K HA -0.363 3.957 4.320 0.000 0.000 0.148 36 K C 1.215 177.823 176.600 0.013 0.000 0.794 36 K CA 2.246 58.541 56.287 0.013 0.000 0.699 36 K CB -1.137 31.373 32.500 0.016 0.000 0.597 36 K HN 0.547 nan 8.250 nan 0.000 0.890 37 S N -3.100 112.609 115.700 0.016 0.000 2.973 37 S HA 0.632 5.102 4.470 0.000 0.000 0.317 37 S C 0.355 174.965 174.600 0.018 0.000 1.196 37 S CA -0.132 58.077 58.200 0.015 0.000 0.894 37 S CB 1.287 64.495 63.200 0.014 0.000 1.292 37 S HN 0.638 nan 8.310 nan 0.000 0.614 38 G N 0.778 109.588 108.800 0.016 0.000 2.601 38 G HA2 0.169 4.129 3.960 0.000 0.000 0.214 38 G HA3 0.169 4.129 3.960 0.000 0.000 0.214 38 G C 0.692 175.603 174.900 0.019 0.000 2.067 38 G CA 0.858 45.969 45.100 0.018 0.000 0.774 38 G HN 0.880 nan 8.290 nan 0.000 0.729 39 D N 1.030 121.439 120.400 0.016 0.000 3.248 39 D HA -0.332 4.308 4.640 0.000 0.000 0.190 39 D C 1.612 177.922 176.300 0.017 0.000 1.167 39 D CA 1.958 55.966 54.000 0.014 0.000 0.914 39 D CB -0.741 40.066 40.800 0.011 0.000 0.880 39 D HN 0.585 nan 8.370 nan 0.000 0.498 40 E N 0.273 120.483 120.200 0.018 0.000 2.085 40 E HA -0.142 4.208 4.350 0.000 0.000 0.194 40 E C 2.490 179.107 176.600 0.027 0.000 0.994 40 E CA 0.676 57.089 56.400 0.021 0.000 0.801 40 E CB -0.016 29.696 29.700 0.021 0.000 0.743 40 E HN 0.383 nan 8.360 nan 0.000 0.453 41 I N 0.996 121.584 120.570 0.030 0.000 2.053 41 I HA -0.297 3.873 4.170 0.000 0.000 0.236 41 I C 1.796 177.935 176.117 0.038 0.000 1.038 41 I CA 1.421 62.744 61.300 0.039 0.000 1.304 41 I CB -0.942 37.081 38.000 0.039 0.000 1.023 41 I HN 0.031 nan 8.210 nan 0.000 0.395 42 R N 0.924 121.441 120.500 0.029 0.000 2.515 42 R HA -0.129 4.211 4.340 0.000 0.000 0.224 42 R C 0.851 177.162 176.300 0.019 0.000 1.505 42 R CA 0.662 56.775 56.100 0.022 0.000 1.436 42 R CB -1.064 29.245 30.300 0.015 0.000 0.776 42 R HN 0.509 nan 8.270 nan 0.000 0.506 43 G N -0.622 108.195 108.800 0.029 0.000 4.432 43 G HA2 0.139 4.099 3.960 0.000 0.000 0.294 43 G HA3 0.139 4.099 3.960 0.000 0.000 0.294 43 G C -0.348 174.577 174.900 0.042 0.000 1.141 43 G CA -0.309 44.807 45.100 0.027 0.000 0.895 43 G HN 0.097 nan 8.290 nan 0.000 0.548 44 K N 0.663 121.093 120.400 0.050 0.000 2.865 44 K HA 0.355 4.675 4.320 0.000 0.000 0.215 44 K C 0.492 177.107 176.600 0.025 0.000 1.120 44 K CA -0.393 55.952 56.287 0.097 0.000 1.037 44 K CB 1.434 34.038 32.500 0.173 0.000 1.233 44 K HN 0.245 nan 8.250 nan 0.000 0.577 45 G N 1.509 110.231 108.800 -0.129 0.000 2.583 45 G HA2 0.305 4.265 3.960 0.000 0.000 0.214 45 G HA3 0.305 4.265 3.960 0.000 0.000 0.214 45 G C -0.593 173.962 174.900 -0.576 0.000 2.072 45 G CA -0.007 44.870 45.100 -0.373 0.000 0.745 45 G HN 0.211 nan 8.290 nan 0.000 0.762 46 K N -0.447 119.776 120.400 -0.296 0.000 2.550 46 K HA 0.514 4.834 4.320 0.000 0.000 0.252 46 K C -1.312 175.263 176.600 -0.042 0.000 0.943 46 K CA -0.659 55.513 56.287 -0.192 0.000 0.806 46 K CB 2.449 34.819 32.500 -0.217 0.000 1.289 46 K HN 0.477 nan 8.250 nan 0.000 0.435 47 G N 1.936 110.757 108.800 0.035 0.000 2.422 47 G HA2 0.498 4.458 3.960 0.000 0.000 0.317 47 G HA3 0.498 4.458 3.960 0.000 0.000 0.317 47 G C -1.486 173.498 174.900 0.141 0.000 1.210 47 G CA -0.446 44.696 45.100 0.071 0.000 0.930 47 G HN 0.521 nan 8.290 nan 0.000 0.468 48 F N 4.700 124.641 119.950 -0.015 0.000 2.293 48 F HA 0.441 4.968 4.527 0.000 0.000 0.370 48 F C 0.103 175.903 175.800 -0.000 0.000 1.090 48 F CA -0.764 57.232 58.000 -0.007 0.000 1.133 48 F CB 1.073 40.066 39.000 -0.011 0.000 1.360 48 F HN 0.250 nan 8.300 nan 0.000 0.489 49 V N 7.182 126.862 119.914 -0.390 0.000 2.530 49 V HA 0.200 4.320 4.120 0.000 0.000 0.282 49 V C 0.326 176.112 176.094 -0.513 0.000 1.048 49 V CA -0.573 61.532 62.300 -0.324 0.000 0.997 49 V CB 1.184 32.889 31.823 -0.196 0.000 0.987 49 V HN 0.738 nan 8.190 nan 0.000 0.477 50 L N 4.509 125.554 121.223 -0.298 0.000 2.440 50 L HA 0.806 5.146 4.340 0.000 0.000 0.262 50 L C 1.095 177.890 176.870 -0.125 0.000 1.072 50 L CA 0.443 55.144 54.840 -0.231 0.000 0.798 50 L CB 1.466 43.472 42.059 -0.088 0.000 1.307 50 L HN 0.933 nan 8.230 nan 0.000 0.475 51 A N 0.546 123.326 122.820 -0.067 0.000 5.022 51 A HA -0.381 3.939 4.320 0.000 0.000 0.312 51 A C 1.596 179.170 177.584 -0.017 0.000 1.965 51 A CA 1.734 53.757 52.037 -0.025 0.000 0.712 51 A CB -1.814 17.177 19.000 -0.015 0.000 1.305 51 A HN 0.875 nan 8.150 nan 0.000 0.364 52 K N -0.342 120.055 120.400 -0.005 0.000 2.137 52 K HA -0.239 4.081 4.320 0.000 0.000 0.216 52 K C 1.799 178.423 176.600 0.039 0.000 1.052 52 K CA 2.311 58.621 56.287 0.038 0.000 0.939 52 K CB -0.587 31.908 32.500 -0.008 0.000 0.724 52 K HN 1.454 nan 8.250 nan 0.000 0.465 53 A N 0.893 123.679 122.820 -0.055 0.000 2.283 53 A HA -0.246 4.074 4.320 0.000 0.000 0.201 53 A C 1.297 178.892 177.584 0.018 0.000 1.382 53 A CA 1.561 53.559 52.037 -0.065 0.000 0.900 53 A CB -0.626 18.236 19.000 -0.228 0.000 0.732 53 A HN 0.461 nan 8.150 nan 0.000 0.552 54 E N -2.229 118.010 120.200 0.065 0.000 2.192 54 E HA -0.040 4.310 4.350 0.000 0.000 0.196 54 E C 1.386 178.044 176.600 0.095 0.000 0.922 54 E CA 0.087 56.526 56.400 0.064 0.000 0.924 54 E CB -0.210 29.516 29.700 0.045 0.000 0.911 54 E HN 0.739 nan 8.360 nan 0.000 0.478 55 W N 2.182 123.470 121.300 -0.020 0.000 2.256 55 W HA -0.351 4.309 4.660 0.000 0.000 0.334 55 W C 2.253 178.764 176.519 -0.014 0.000 1.310 55 W CA 2.279 59.615 57.345 -0.015 0.000 1.180 55 W CB -0.978 28.473 29.460 -0.016 0.000 1.136 55 W HN 0.140 nan 8.180 nan 0.000 0.469 56 A N -0.074 122.905 122.820 0.265 0.000 3.014 56 A HA -0.410 3.910 4.320 0.000 0.000 0.215 56 A C 1.886 179.525 177.584 0.093 0.000 0.835 56 A CA 2.891 55.012 52.037 0.141 0.000 1.139 56 A CB -1.775 17.275 19.000 0.082 0.000 0.674 56 A HN 0.458 nan 8.150 nan 0.000 0.498 57 R N -2.287 118.255 120.500 0.069 0.000 2.313 57 R HA -0.335 4.005 4.340 0.000 0.000 0.210 57 R C 2.044 178.361 176.300 0.029 0.000 1.096 57 R CA 2.921 59.051 56.100 0.050 0.000 0.681 57 R CB -0.726 29.605 30.300 0.052 0.000 0.918 57 R HN 0.619 nan 8.270 nan 0.000 0.333 58 M N 0.758 120.367 119.600 0.015 0.000 6.672 58 M HA -0.246 4.234 4.480 0.000 0.000 0.367 58 M C 1.832 178.128 176.300 -0.006 0.000 0.983 58 M CA 2.222 57.511 55.300 -0.019 0.000 1.060 58 M CB -1.074 31.486 32.600 -0.067 0.000 1.025 58 M HN 0.384 nan 8.290 nan 0.000 1.009 59 K N -0.484 119.913 120.400 -0.005 0.000 2.859 59 K HA -0.295 4.025 4.320 0.000 0.000 0.200 59 K C 1.853 178.459 176.600 0.010 0.000 0.923 59 K CA 2.509 58.814 56.287 0.030 0.000 0.831 59 K CB -0.927 31.660 32.500 0.144 0.000 1.414 59 K HN 0.614 nan 8.250 nan 0.000 0.535 60 L N 0.021 121.248 121.223 0.008 0.000 2.022 60 L HA -0.078 4.262 4.340 0.000 0.000 0.204 60 L C 0.909 177.753 176.870 -0.044 0.000 1.076 60 L CA 0.686 55.507 54.840 -0.031 0.000 0.749 60 L CB -0.052 42.001 42.059 -0.010 0.000 0.903 60 L HN 0.314 nan 8.230 nan 0.000 0.439 61 M N -1.238 118.348 119.600 -0.022 0.000 7.318 61 M HA -0.358 4.122 4.480 0.000 0.000 0.331 61 M C 0.985 177.266 176.300 -0.032 0.000 0.480 61 M CA 1.607 56.893 55.300 -0.023 0.000 1.311 61 M CB -0.646 31.937 32.600 -0.028 0.000 0.421 61 M HN 0.606 nan 8.290 nan 0.000 0.339 62 L N -2.420 118.789 121.223 -0.023 0.000 4.852 62 L HA -0.296 4.044 4.340 0.000 0.000 0.053 62 L C -1.072 175.786 176.870 -0.019 0.000 3.733 62 L CA 1.253 56.080 54.840 -0.022 0.000 1.057 62 L CB -2.745 39.297 42.059 -0.029 0.000 3.286 62 L HN 0.742 nan 8.230 nan 0.000 1.038 63 P HA 0.015 nan 4.420 nan 0.000 0.219 63 P C 0.619 177.912 177.300 -0.012 0.000 1.154 63 P CA 1.215 64.304 63.100 -0.018 0.000 0.826 63 P CB 0.138 31.822 31.700 -0.026 0.000 0.795 64 R N 0.000 120.490 120.500 -0.017 0.000 2.786 64 R HA 0.000 4.340 4.340 0.000 0.000 0.208 64 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 64 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535