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 2b9p_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 0.503 120.918 120.400 0.024 0.000 2.533 3 K HA 0.774 5.094 4.320 0.000 0.000 0.272 3 K C -0.357 176.274 176.600 0.052 0.000 0.985 3 K CA -0.950 55.354 56.287 0.029 0.000 0.876 3 K CB 2.132 34.636 32.500 0.006 0.000 1.452 3 K HN 0.487 nan 8.250 nan 0.000 0.439 4 M N -0.758 118.881 119.600 0.066 0.000 2.036 4 M HA 0.552 5.032 4.480 0.000 0.000 0.402 4 M C -1.604 174.645 176.300 -0.084 0.000 2.195 4 M CA -0.133 55.233 55.300 0.111 0.000 1.457 4 M CB -0.836 32.032 32.600 0.447 0.000 2.935 4 M HN 0.421 nan 8.290 nan 0.000 0.901 5 K N 0.136 120.530 120.400 -0.009 0.000 3.196 5 K HA 0.164 4.484 4.320 0.000 0.000 0.390 5 K C -0.257 176.414 176.600 0.118 0.000 1.240 5 K CA 0.709 56.961 56.287 -0.058 0.000 0.980 5 K CB -1.395 30.968 32.500 -0.227 0.000 1.252 5 K HN 0.745 nan 8.250 nan 0.000 0.423 6 T N -0.823 113.807 114.554 0.126 0.000 3.858 6 T HA -0.202 4.148 4.350 0.000 0.000 0.269 6 T C 0.981 175.783 174.700 0.169 0.000 1.200 6 T CA 1.283 63.473 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 0.626 nan 8.240 nan 0.000 0.595 7 H N 0.353 119.444 119.070 0.036 0.000 2.316 7 H HA -0.270 4.286 4.556 0.000 0.000 0.249 7 H C 1.896 177.242 175.328 0.029 0.000 1.182 7 H CA 2.413 58.479 56.048 0.030 0.000 1.193 7 H CB -0.779 28.998 29.762 0.024 0.000 1.517 7 H HN 0.482 nan 8.280 nan 0.000 0.544 8 K N -0.621 119.879 120.400 0.167 0.000 2.583 8 K HA -0.212 4.108 4.320 0.000 0.000 0.234 8 K C 2.055 178.698 176.600 0.071 0.000 0.679 8 K CA 1.327 57.670 56.287 0.093 0.000 0.855 8 K CB -0.426 32.115 32.500 0.070 0.000 0.335 8 K HN 0.067 nan 8.250 nan 0.000 1.043 9 M N -0.419 119.213 119.600 0.054 0.000 2.165 9 M HA -0.402 4.078 4.480 0.000 0.000 0.245 9 M C 2.002 178.331 176.300 0.048 0.000 0.969 9 M CA 2.377 57.704 55.300 0.045 0.000 0.990 9 M CB -1.536 31.089 32.600 0.043 0.000 1.457 9 M HN 0.629 nan 8.290 nan 0.000 0.379 10 A N -0.170 122.680 122.820 0.049 0.000 1.917 10 A HA -0.218 4.102 4.320 0.000 0.000 0.219 10 A C 2.011 179.622 177.584 0.044 0.000 1.182 10 A CA 2.169 54.227 52.037 0.036 0.000 0.633 10 A CB -0.418 18.587 19.000 0.007 0.000 0.819 10 A HN 0.653 nan 8.150 nan 0.000 0.448 11 K N 0.111 120.544 120.400 0.055 0.000 1.997 11 K HA -0.033 4.287 4.320 0.000 0.000 0.219 11 K C 1.148 177.773 176.600 0.042 0.000 1.023 11 K CA 0.674 56.990 56.287 0.049 0.000 1.003 11 K CB -0.487 32.043 32.500 0.051 0.000 0.842 11 K HN 0.635 nan 8.250 nan 0.000 0.445 12 R N 2.128 122.650 120.500 0.036 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 0.043 0.000 0.985 12 R CA 0.074 56.193 56.100 0.030 0.000 1.128 12 R CB -0.095 30.220 30.300 0.024 0.000 1.010 12 R HN 0.191 nan 8.270 nan 0.000 0.449 13 R N 0.311 120.842 120.500 0.051 0.000 3.856 13 R HA -0.202 4.138 4.340 0.000 0.000 0.090 13 R C -0.675 175.666 176.300 0.068 0.000 0.558 13 R CA 1.374 57.516 56.100 0.071 0.000 0.705 13 R CB -0.963 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 0.694 121.314 120.570 0.084 0.000 1.640 14 I HA 0.130 4.300 4.170 0.000 0.000 0.315 14 I C -1.266 174.899 176.117 0.080 0.000 3.087 14 I CA -0.546 60.801 61.300 0.078 0.000 1.019 14 I CB 0.745 38.781 38.000 0.059 0.000 2.438 14 I HN 0.754 nan 8.210 nan 0.000 0.692 15 K N 2.015 122.461 120.400 0.076 0.000 2.081 15 K HA 0.194 4.514 4.320 0.000 0.000 1.022 15 K C -1.935 174.704 176.600 0.065 0.000 1.085 15 K CA -0.243 56.080 56.287 0.060 0.000 0.993 15 K CB -0.125 32.405 32.500 0.050 0.000 3.477 15 K HN 0.458 nan 8.250 nan 0.000 0.105 16 I N 2.118 122.720 120.570 0.052 0.000 2.918 16 I HA 0.446 4.616 4.170 0.000 0.000 0.316 16 I C 0.971 177.092 176.117 0.007 0.000 1.001 16 I CA -0.221 61.108 61.300 0.048 0.000 1.142 16 I CB 1.479 39.513 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 1.187 175.871 174.700 -0.027 0.000 1.014 17 T CA -0.335 61.741 62.100 -0.041 0.000 1.037 17 T CB 1.381 70.197 68.868 -0.087 0.000 1.006 17 T HN 0.820 nan 8.240 nan 0.000 0.468 18 G N 1.664 110.450 108.800 -0.023 0.000 2.550 18 G HA2 -0.339 3.621 3.960 0.000 0.000 0.222 18 G HA3 -0.339 3.621 3.960 0.000 0.000 0.222 18 G C 1.592 176.482 174.900 -0.016 0.000 1.113 18 G CA 1.705 46.797 45.100 -0.015 0.000 0.748 18 G HN 1.184 nan 8.290 nan 0.000 0.585 19 T N -1.655 112.880 114.554 -0.031 0.000 2.836 19 T HA 0.088 4.438 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 1.318 63.399 62.100 -0.032 0.000 1.128 19 T CB -0.606 68.221 68.868 -0.067 0.000 0.839 19 T HN 1.684 nan 8.240 nan 0.000 0.507 20 G N 0.564 109.367 108.800 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 -0.173 174.771 174.900 0.074 0.000 1.015 20 G CA 0.182 45.301 45.100 0.032 0.000 0.716 20 G HN 0.765 nan 8.290 nan 0.000 0.508 21 K N -1.265 119.172 120.400 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 2.986 35.437 32.500 -0.082 0.000 1.359 21 K HN 0.172 nan 8.250 nan 0.000 0.452 22 V N 1.295 121.566 119.914 0.595 0.000 3.012 22 V HA 0.532 4.652 4.120 0.000 0.000 0.307 22 V C -1.259 175.341 176.094 0.844 0.000 1.166 22 V CA -0.860 61.748 62.300 0.513 0.000 0.974 22 V CB 1.942 33.951 31.823 0.309 0.000 1.040 22 V HN 0.719 nan 8.190 nan 0.000 0.428 23 M N 2.753 122.577 119.600 0.373 0.000 2.569 23 M HA 0.942 5.422 4.480 0.000 0.000 0.279 23 M C -1.307 175.104 176.300 0.184 0.000 1.253 23 M CA -0.913 54.606 55.300 0.366 0.000 0.867 23 M CB 2.105 34.838 32.600 0.222 0.000 1.727 23 M HN 1.000 nan 8.290 nan 0.000 0.467 24 A N 2.228 125.143 122.820 0.158 0.000 2.449 24 A HA 0.751 5.071 4.320 0.000 0.000 0.302 24 A C -1.220 176.451 177.584 0.146 0.000 1.048 24 A CA -0.635 51.484 52.037 0.137 0.000 0.708 24 A CB 0.639 19.705 19.000 0.110 0.000 1.274 24 A HN 0.753 nan 8.150 nan 0.000 0.410 25 F N 2.679 122.639 119.950 0.017 0.000 2.547 25 F HA -0.112 4.415 4.527 0.000 0.000 0.386 25 F C 1.756 177.555 175.800 -0.001 0.000 1.031 25 F CA 1.577 59.576 58.000 -0.001 0.000 1.255 25 F CB 0.288 39.272 39.000 -0.026 0.000 0.947 25 F HN 0.872 nan 8.300 nan 0.000 0.574 26 K N 1.626 122.055 120.400 0.048 0.000 2.609 26 K HA -0.360 3.960 4.320 0.000 0.000 0.130 26 K C 0.988 177.649 176.600 0.101 0.000 0.669 26 K CA 2.006 58.330 56.287 0.062 0.000 0.842 26 K CB -0.648 31.890 32.500 0.063 0.000 0.258 26 K HN 0.643 nan 8.250 nan 0.000 1.065 27 S N -1.956 113.802 115.700 0.095 0.000 4.053 27 S HA -0.033 4.437 4.470 0.000 0.000 0.143 27 S C 0.440 175.067 174.600 0.046 0.000 1.133 27 S CA 0.684 58.925 58.200 0.069 0.000 0.852 27 S CB -1.446 61.791 63.200 0.062 0.000 0.703 27 S HN 0.769 nan 8.310 nan 0.000 0.812 28 G N 1.828 110.656 108.800 0.045 0.000 2.800 28 G HA2 0.005 3.965 3.960 0.000 0.000 0.190 28 G HA3 0.005 3.965 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 0.034 0.000 0.840 28 G HN 0.596 nan 8.290 nan 0.000 0.588 29 K N -0.944 119.479 120.400 0.038 0.000 2.557 29 K HA 0.288 4.608 4.320 0.000 0.000 0.246 29 K C 1.103 177.738 176.600 0.058 0.000 1.206 29 K CA -0.476 55.835 56.287 0.040 0.000 0.820 29 K CB -0.200 32.320 32.500 0.034 0.000 1.588 29 K HN 0.318 nan 8.250 nan 0.000 0.409 30 R N 1.287 121.826 120.500 0.065 0.000 2.159 30 R HA -0.312 4.028 4.340 0.000 0.000 0.354 30 R C -0.805 175.594 176.300 0.164 0.000 0.982 30 R CA 1.493 57.654 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 0.685 nan 8.270 nan 0.000 0.416 31 H N 0.108 119.178 119.070 -0.001 0.000 2.770 31 H HA -0.199 4.357 4.556 0.000 0.000 0.309 31 H C -0.113 175.209 175.328 -0.009 0.000 1.206 31 H CA 1.804 57.845 56.048 -0.011 0.000 1.147 31 H CB -0.958 28.790 29.762 -0.023 0.000 1.422 31 H HN 0.629 nan 8.280 nan 0.000 0.420 32 Q N -1.723 118.095 119.800 0.029 0.000 1.478 32 Q HA 0.071 4.411 4.340 0.000 0.000 0.147 32 Q C -0.369 175.629 176.000 -0.003 0.000 0.419 32 Q CA -0.283 55.522 55.803 0.003 0.000 0.745 32 Q CB 0.217 28.968 28.738 0.022 0.000 0.744 32 Q HN 0.309 nan 8.270 nan 0.000 0.145 33 N N 1.581 120.286 118.700 0.009 0.000 2.430 33 N HA 0.387 5.127 4.740 0.000 0.000 0.292 33 N C -0.661 174.858 175.510 0.015 0.000 1.051 33 N CA 0.529 53.583 53.050 0.007 0.000 0.917 33 N CB 1.964 40.454 38.487 0.005 0.000 1.164 33 N HN 0.599 nan 8.380 nan 0.000 0.484 34 T N -3.351 111.210 114.554 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 -0.175 61.936 62.100 0.018 0.000 0.606 34 T CB -1.296 67.590 68.868 0.030 0.000 0.800 34 T HN 0.541 nan 8.240 nan 0.000 0.321 35 G N 2.110 110.916 108.800 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 46.505 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 1.216 177.824 176.600 0.013 0.000 0.794 36 K CA 2.247 58.541 56.287 0.013 0.000 0.699 36 K CB -1.137 31.372 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 0.637 nan 8.310 nan 0.000 0.614 38 G N 0.778 109.587 108.800 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 0.691 175.603 174.900 0.019 0.000 2.067 38 G CA 0.858 45.969 45.100 0.018 0.000 0.774 38 G HN 0.881 nan 8.290 nan 0.000 0.729 39 D N 1.028 121.437 120.400 0.015 0.000 3.248 39 D HA -0.333 4.307 4.640 0.000 0.000 0.190 39 D C 1.611 177.921 176.300 0.017 0.000 1.167 39 D CA 1.962 55.970 54.000 0.014 0.000 0.914 39 D CB -0.744 40.062 40.800 0.011 0.000 0.880 39 D HN 0.585 nan 8.370 nan 0.000 0.498 40 E N 0.274 120.485 120.200 0.018 0.000 2.085 40 E HA -0.142 4.208 4.350 0.000 0.000 0.194 40 E C 2.491 179.107 176.600 0.027 0.000 0.994 40 E CA 0.680 57.093 56.400 0.021 0.000 0.801 40 E CB -0.017 29.695 29.700 0.021 0.000 0.743 40 E HN 0.384 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 1.796 177.936 176.117 0.038 0.000 1.038 41 I CA 1.422 62.745 61.300 0.039 0.000 1.304 41 I CB -0.943 37.080 38.000 0.039 0.000 1.023 41 I HN 0.031 nan 8.210 nan 0.000 0.395 42 R N 0.921 121.439 120.500 0.029 0.000 2.515 42 R HA -0.130 4.210 4.340 0.000 0.000 0.224 42 R C 0.852 177.164 176.300 0.019 0.000 1.505 42 R CA 0.664 56.777 56.100 0.022 0.000 1.436 42 R CB -1.065 29.244 30.300 0.014 0.000 0.776 42 R HN 0.509 nan 8.270 nan 0.000 0.506 43 G N -0.623 108.194 108.800 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 0.041 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 0.664 121.094 120.400 0.050 0.000 2.865 44 K HA 0.356 4.676 4.320 0.000 0.000 0.215 44 K C 0.490 177.105 176.600 0.025 0.000 1.120 44 K CA -0.394 55.951 56.287 0.097 0.000 1.037 44 K CB 1.436 34.040 32.500 0.173 0.000 1.233 44 K HN 0.245 nan 8.250 nan 0.000 0.577 45 G N 1.515 110.237 108.800 -0.129 0.000 2.583 45 G HA2 0.313 4.273 3.960 0.000 0.000 0.214 45 G HA3 0.313 4.273 3.960 0.000 0.000 0.214 45 G C -0.573 173.981 174.900 -0.577 0.000 2.072 45 G CA 0.013 44.889 45.100 -0.373 0.000 0.745 45 G HN 0.214 nan 8.290 nan 0.000 0.762 46 K N -0.658 119.564 120.400 -0.297 0.000 2.543 46 K HA 0.531 4.851 4.320 0.000 0.000 0.255 46 K C -1.373 175.199 176.600 -0.046 0.000 0.934 46 K CA -0.676 55.494 56.287 -0.194 0.000 0.810 46 K CB 2.507 34.876 32.500 -0.218 0.000 1.315 46 K HN 0.489 nan 8.250 nan 0.000 0.433 47 G N 1.726 110.547 108.800 0.035 0.000 2.487 47 G HA2 0.519 4.479 3.960 0.000 0.000 0.314 47 G HA3 0.519 4.479 3.960 0.000 0.000 0.314 47 G C -1.604 173.380 174.900 0.141 0.000 1.267 47 G CA -0.461 44.681 45.100 0.070 0.000 0.937 47 G HN 0.508 nan 8.290 nan 0.000 0.481 48 F N 4.640 124.582 119.950 -0.014 0.000 2.293 48 F HA 0.451 4.978 4.527 0.000 0.000 0.370 48 F C 0.099 175.899 175.800 -0.000 0.000 1.090 48 F CA -0.749 57.248 58.000 -0.006 0.000 1.133 48 F CB 1.078 40.072 39.000 -0.011 0.000 1.360 48 F HN 0.253 nan 8.300 nan 0.000 0.489 49 V N 7.186 126.865 119.914 -0.392 0.000 2.530 49 V HA 0.201 4.321 4.120 0.000 0.000 0.282 49 V C 0.325 176.111 176.094 -0.513 0.000 1.048 49 V CA -0.575 61.531 62.300 -0.325 0.000 0.997 49 V CB 1.186 32.891 31.823 -0.197 0.000 0.987 49 V HN 0.738 nan 8.190 nan 0.000 0.477 50 L N 4.511 125.555 121.223 -0.298 0.000 2.440 50 L HA 0.806 5.146 4.340 0.000 0.000 0.262 50 L C 1.093 177.888 176.870 -0.125 0.000 1.072 50 L CA 0.444 55.145 54.840 -0.232 0.000 0.798 50 L CB 1.467 43.473 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 1.595 179.169 177.584 -0.017 0.000 1.965 51 A CA 1.729 53.751 52.037 -0.025 0.000 0.712 51 A CB -1.813 17.178 19.000 -0.015 0.000 1.305 51 A HN 0.875 nan 8.150 nan 0.000 0.364 52 K N -0.339 120.058 120.400 -0.005 0.000 2.137 52 K HA -0.238 4.082 4.320 0.000 0.000 0.216 52 K C 1.799 178.422 176.600 0.039 0.000 1.052 52 K CA 2.309 58.619 56.287 0.038 0.000 0.939 52 K CB -0.586 31.909 32.500 -0.008 0.000 0.724 52 K HN 1.454 nan 8.250 nan 0.000 0.465 53 A N 0.892 123.679 122.820 -0.056 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 1.560 53.558 52.037 -0.065 0.000 0.900 53 A CB -0.626 18.238 19.000 -0.228 0.000 0.732 53 A HN 0.461 nan 8.150 nan 0.000 0.552 54 E N -2.233 118.006 120.200 0.065 0.000 2.192 54 E HA -0.040 4.310 4.350 0.000 0.000 0.196 54 E C 1.385 178.043 176.600 0.095 0.000 0.922 54 E CA 0.085 56.523 56.400 0.064 0.000 0.924 54 E CB -0.210 29.517 29.700 0.045 0.000 0.911 54 E HN 0.739 nan 8.360 nan 0.000 0.478 55 W N 2.183 123.471 121.300 -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 2.280 59.615 57.345 -0.015 0.000 1.180 55 W CB -0.977 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 -0.072 122.907 122.820 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 2.892 55.013 52.037 0.141 0.000 1.139 56 A CB -1.775 17.274 19.000 0.082 0.000 0.674 56 A HN 0.458 nan 8.150 nan 0.000 0.498 57 R N -2.287 118.254 120.500 0.069 0.000 2.313 57 R HA -0.335 4.005 4.340 0.000 0.000 0.210 57 R C 2.045 178.362 176.300 0.029 0.000 1.096 57 R CA 2.921 59.051 56.100 0.050 0.000 0.681 57 R CB -0.725 29.606 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 1.833 178.129 176.300 -0.006 0.000 0.983 58 M CA 2.222 57.510 55.300 -0.019 0.000 1.060 58 M CB -1.074 31.485 32.600 -0.067 0.000 1.025 58 M HN 0.384 nan 8.290 nan 0.000 1.009 59 K N -0.482 119.914 120.400 -0.005 0.000 2.859 59 K HA -0.295 4.025 4.320 0.000 0.000 0.200 59 K C 1.854 178.460 176.600 0.010 0.000 0.923 59 K CA 2.508 58.813 56.287 0.030 0.000 0.831 59 K CB -0.925 31.662 32.500 0.144 0.000 1.414 59 K HN 0.613 nan 8.250 nan 0.000 0.535 60 L N 0.021 121.249 121.223 0.008 0.000 2.022 60 L HA -0.078 4.262 4.340 0.000 0.000 0.204 60 L C 0.908 177.752 176.870 -0.044 0.000 1.076 60 L CA 0.685 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 -1.238 118.349 119.600 -0.022 0.000 7.318 61 M HA -0.358 4.122 4.480 0.000 0.000 0.331 61 M C 0.986 177.267 176.300 -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 -2.418 118.791 121.223 -0.023 0.000 4.852 62 L HA -0.297 4.043 4.340 0.000 0.000 0.053 62 L C -1.072 175.787 176.870 -0.019 0.000 3.733 62 L CA 1.255 56.082 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 31.823 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