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 2b66_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 -0.358 176.274 176.600 0.052 0.000 0.985 3 K CA -0.950 55.354 56.287 0.029 0.000 0.876 3 K CB 2.133 34.637 32.500 0.006 0.000 1.452 3 K HN 0.486 nan 8.250 nan 0.000 0.439 4 M N -0.756 118.884 119.600 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 -0.839 32.029 32.600 0.447 0.000 2.935 4 M HN 0.421 nan 8.290 nan 0.000 0.901 5 K N 0.134 120.529 120.400 -0.010 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 -1.398 30.965 32.500 -0.227 0.000 1.252 5 K HN 0.745 nan 8.250 nan 0.000 0.423 6 T N -0.825 113.804 114.554 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 -1.055 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 0.349 119.441 119.070 0.036 0.000 2.316 7 H HA -0.269 4.287 4.556 0.000 0.000 0.249 7 H C 1.896 177.241 175.328 0.029 0.000 1.182 7 H CA 2.411 58.477 56.048 0.030 0.000 1.193 7 H CB -0.777 29.000 29.762 0.024 0.000 1.517 7 H HN 0.482 nan 8.280 nan 0.000 0.544 8 K N -0.623 119.878 120.400 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 1.324 57.667 56.287 0.093 0.000 0.855 8 K CB -0.425 32.117 32.500 0.070 0.000 0.335 8 K HN 0.067 nan 8.250 nan 0.000 1.043 9 M N -0.423 119.209 119.600 0.054 0.000 2.165 9 M HA -0.402 4.078 4.480 0.000 0.000 0.245 9 M C 2.002 178.330 176.300 0.048 0.000 0.969 9 M CA 2.379 57.706 55.300 0.045 0.000 0.990 9 M CB -1.540 31.085 32.600 0.043 0.000 1.457 9 M HN 0.630 nan 8.290 nan 0.000 0.379 10 A N -0.171 122.678 122.820 0.049 0.000 1.917 10 A HA -0.218 4.102 4.320 0.000 0.000 0.219 10 A C 2.010 179.621 177.584 0.044 0.000 1.182 10 A CA 2.170 54.228 52.037 0.035 0.000 0.633 10 A CB -0.418 18.586 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 1.147 177.772 176.600 0.042 0.000 1.023 11 K CA 0.672 56.988 56.287 0.049 0.000 1.003 11 K CB -0.488 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 2.128 122.649 120.500 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 0.076 56.195 56.100 0.031 0.000 1.128 12 R CB -0.096 30.218 30.300 0.024 0.000 1.010 12 R HN 0.192 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 -0.674 175.667 176.300 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 0.060 0.000 1.208 13 R HN 0.554 nan 8.270 nan 0.000 0.192 14 I N 0.691 121.311 120.570 0.083 0.000 1.640 14 I HA 0.130 4.300 4.170 0.000 0.000 0.315 14 I C -1.266 174.898 176.117 0.079 0.000 3.087 14 I CA -0.547 60.800 61.300 0.078 0.000 1.019 14 I CB 0.742 38.777 38.000 0.059 0.000 2.438 14 I HN 0.754 nan 8.210 nan 0.000 0.692 15 K N 2.006 122.451 120.400 0.075 0.000 2.081 15 K HA 0.193 4.513 4.320 0.000 0.000 1.022 15 K C -1.936 174.703 176.600 0.065 0.000 1.085 15 K CA -0.241 56.082 56.287 0.060 0.000 0.993 15 K CB -0.127 32.403 32.500 0.049 0.000 3.477 15 K HN 0.458 nan 8.250 nan 0.000 0.105 16 I N 2.122 122.723 120.570 0.052 0.000 2.918 16 I HA 0.445 4.615 4.170 0.000 0.000 0.316 16 I C 0.970 177.091 176.117 0.007 0.000 1.001 16 I CA -0.221 61.108 61.300 0.048 0.000 1.142 16 I CB 1.481 39.515 38.000 0.057 0.000 1.356 16 I HN 0.605 nan 8.210 nan 0.000 0.524 17 T N -0.795 113.746 114.554 -0.021 0.000 2.895 17 T HA 0.481 4.831 4.350 0.000 0.000 0.283 17 T C 1.187 175.871 174.700 -0.026 0.000 1.014 17 T CA -0.335 61.740 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 1.668 110.455 108.800 -0.022 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 1.590 176.481 174.900 -0.016 0.000 1.113 18 G CA 1.703 46.794 45.100 -0.015 0.000 0.748 18 G HN 1.182 nan 8.290 nan 0.000 0.585 19 T N -1.658 112.877 114.554 -0.030 0.000 2.836 19 T HA 0.090 4.440 4.350 0.000 0.000 0.268 19 T C 2.023 176.717 174.700 -0.008 0.000 1.080 19 T CA 1.313 63.394 62.100 -0.032 0.000 1.128 19 T CB -0.602 68.226 68.868 -0.067 0.000 0.839 19 T HN 1.682 nan 8.240 nan 0.000 0.507 20 G N 0.563 109.365 108.800 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 45.299 45.100 0.032 0.000 0.716 20 G HN 0.763 nan 8.290 nan 0.000 0.508 21 K N -1.260 119.177 120.400 0.062 0.000 2.433 21 K HA 0.844 5.164 4.320 0.000 0.000 0.252 21 K C -0.655 176.045 176.600 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 -0.082 0.000 1.359 21 K HN 0.171 nan 8.250 nan 0.000 0.452 22 V N 1.298 121.569 119.914 0.594 0.000 3.012 22 V HA 0.532 4.652 4.120 0.000 0.000 0.307 22 V C -1.256 175.344 176.094 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 2.712 122.535 119.600 0.373 0.000 2.569 23 M HA 0.949 5.429 4.480 0.000 0.000 0.279 23 M C -1.166 175.244 176.300 0.183 0.000 1.253 23 M CA -0.807 54.713 55.300 0.365 0.000 0.867 23 M CB 2.060 34.793 32.600 0.222 0.000 1.727 23 M HN 1.015 nan 8.290 nan 0.000 0.467 24 A N 1.827 124.742 122.820 0.158 0.000 2.515 24 A HA 0.791 5.111 4.320 0.000 0.000 0.296 24 A C -1.404 176.269 177.584 0.147 0.000 1.094 24 A CA -0.640 51.480 52.037 0.137 0.000 0.718 24 A CB 0.787 19.854 19.000 0.111 0.000 1.307 24 A HN 0.720 nan 8.150 nan 0.000 0.408 25 F N 2.457 122.417 119.950 0.016 0.000 2.629 25 F HA 0.058 4.585 4.527 0.000 0.000 0.377 25 F C 1.698 177.496 175.800 -0.002 0.000 1.101 25 F CA 1.152 59.151 58.000 -0.002 0.000 1.301 25 F CB 0.393 39.377 39.000 -0.026 0.000 1.062 25 F HN 0.829 nan 8.300 nan 0.000 0.583 26 K N 1.557 121.985 120.400 0.047 0.000 2.609 26 K HA -0.363 3.957 4.320 0.000 0.000 0.130 26 K C 0.896 177.556 176.600 0.100 0.000 0.669 26 K CA 2.026 58.350 56.287 0.061 0.000 0.842 26 K CB -0.651 31.886 32.500 0.062 0.000 0.258 26 K HN 0.630 nan 8.250 nan 0.000 1.065 27 S N -1.958 113.799 115.700 0.094 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 0.045 0.000 1.133 27 S CA 0.686 58.927 58.200 0.068 0.000 0.852 27 S CB -1.446 61.791 63.200 0.060 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 0.045 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 46.555 45.100 0.034 0.000 0.840 28 G HN 0.596 nan 8.290 nan 0.000 0.588 29 K N -0.947 119.476 120.400 0.038 0.000 2.557 29 K HA 0.288 4.608 4.320 0.000 0.000 0.246 29 K C 1.101 177.736 176.600 0.058 0.000 1.206 29 K CA -0.478 55.833 56.287 0.040 0.000 0.820 29 K CB -0.199 32.321 32.500 0.033 0.000 1.588 29 K HN 0.317 nan 8.250 nan 0.000 0.409 30 R N 1.285 121.825 120.500 0.065 0.000 2.159 30 R HA -0.312 4.028 4.340 0.000 0.000 0.354 30 R C -0.805 175.593 176.300 0.164 0.000 0.982 30 R CA 1.493 57.653 56.100 0.101 0.000 1.011 30 R CB -0.418 29.943 30.300 0.101 0.000 0.725 30 R HN 0.686 nan 8.270 nan 0.000 0.416 31 H N 0.107 119.177 119.070 -0.001 0.000 2.770 31 H HA -0.199 4.357 4.556 0.000 0.000 0.309 31 H C -0.112 175.210 175.328 -0.009 0.000 1.206 31 H CA 1.804 57.846 56.048 -0.011 0.000 1.147 31 H CB -0.958 28.791 29.762 -0.023 0.000 1.422 31 H HN 0.629 nan 8.280 nan 0.000 0.420 32 Q N -1.722 118.095 119.800 0.028 0.000 1.478 32 Q HA 0.071 4.411 4.340 0.000 0.000 0.147 32 Q C -0.369 175.629 176.000 -0.003 0.000 0.419 32 Q CA -0.283 55.521 55.803 0.002 0.000 0.745 32 Q CB 0.218 28.969 28.738 0.022 0.000 0.744 32 Q HN 0.309 nan 8.270 nan 0.000 0.145 33 N N 1.580 120.286 118.700 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 -3.352 111.209 114.554 0.013 0.000 5.087 34 T HA 0.075 4.425 4.350 0.000 0.000 0.147 34 T C 0.855 175.565 174.700 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 67.589 68.868 0.030 0.000 0.800 34 T HN 0.541 nan 8.240 nan 0.000 0.321 35 G N 2.108 110.914 108.800 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 1.399 46.504 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 1.215 177.822 176.600 0.013 0.000 0.794 36 K CA 2.246 58.540 56.287 0.013 0.000 0.699 36 K CB -1.138 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 -3.099 112.610 115.700 0.016 0.000 2.973 37 S HA 0.632 5.102 4.470 0.000 0.000 0.317 37 S C 0.354 174.964 174.600 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 0.691 175.603 174.900 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 1.027 121.436 120.400 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 0.016 0.000 1.167 39 D CA 1.962 55.971 54.000 0.014 0.000 0.914 39 D CB -0.744 40.063 40.800 0.011 0.000 0.880 39 D HN 0.585 nan 8.370 nan 0.000 0.498 40 E N 0.273 120.484 120.200 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 57.092 56.400 0.021 0.000 0.801 40 E CB -0.017 29.696 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 1.796 177.935 176.117 0.037 0.000 1.038 41 I CA 1.421 62.745 61.300 0.039 0.000 1.304 41 I CB -0.943 37.081 38.000 0.038 0.000 1.023 41 I HN 0.031 nan 8.210 nan 0.000 0.395 42 R N 0.923 121.440 120.500 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 0.663 56.776 56.100 0.022 0.000 1.436 42 R CB -1.064 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 -0.622 108.195 108.800 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 -0.350 174.575 174.900 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 0.663 121.093 120.400 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 0.096 0.000 1.037 44 K CB 1.437 34.041 32.500 0.173 0.000 1.233 44 K HN 0.245 nan 8.250 nan 0.000 0.577 45 G N 1.524 110.247 108.800 -0.129 0.000 2.583 45 G HA2 0.322 4.282 3.960 0.000 0.000 0.214 45 G HA3 0.322 4.282 3.960 0.000 0.000 0.214 45 G C -0.522 174.032 174.900 -0.576 0.000 2.072 45 G CA 0.052 44.928 45.100 -0.373 0.000 0.745 45 G HN 0.221 nan 8.290 nan 0.000 0.762 46 K N -1.005 119.218 120.400 -0.296 0.000 2.546 46 K HA 0.553 4.873 4.320 0.000 0.000 0.264 46 K C -1.442 175.130 176.600 -0.047 0.000 0.937 46 K CA -0.701 55.471 56.287 -0.193 0.000 0.833 46 K CB 2.534 34.904 32.500 -0.215 0.000 1.378 46 K HN 0.511 nan 8.250 nan 0.000 0.432 47 G N 1.326 110.142 108.800 0.027 0.000 2.626 47 G HA2 0.534 4.494 3.960 0.000 0.000 0.304 47 G HA3 0.534 4.494 3.960 0.000 0.000 0.304 47 G C -1.776 173.207 174.900 0.139 0.000 1.385 47 G CA -0.469 44.671 45.100 0.066 0.000 0.957 47 G HN 0.482 nan 8.290 nan 0.000 0.504 48 F N 4.548 124.489 119.950 -0.016 0.000 2.293 48 F HA 0.465 4.992 4.527 0.000 0.000 0.370 48 F C 0.105 175.904 175.800 -0.001 0.000 1.090 48 F CA -0.731 57.264 58.000 -0.007 0.000 1.133 48 F CB 1.082 40.075 39.000 -0.012 0.000 1.360 48 F HN 0.260 nan 8.300 nan 0.000 0.489 49 V N 7.187 126.866 119.914 -0.391 0.000 2.530 49 V HA 0.200 4.320 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 -0.574 61.531 62.300 -0.325 0.000 0.997 49 V CB 1.184 32.889 31.823 -0.197 0.000 0.987 49 V HN 0.738 nan 8.190 nan 0.000 0.477 50 L N 4.513 125.557 121.223 -0.298 0.000 2.440 50 L HA 0.806 5.146 4.340 0.000 0.000 0.262 50 L C 1.094 177.889 176.870 -0.125 0.000 1.072 50 L CA 0.443 55.144 54.840 -0.232 0.000 0.798 50 L CB 1.467 43.473 42.059 -0.089 0.000 1.307 50 L HN 0.932 nan 8.230 nan 0.000 0.475 51 A N 0.548 123.327 122.820 -0.067 0.000 5.022 51 A HA -0.381 3.939 4.320 0.000 0.000 0.312 51 A C 1.596 179.169 177.584 -0.017 0.000 1.965 51 A CA 1.732 53.754 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 -0.341 120.056 120.400 -0.005 0.000 2.137 52 K HA -0.239 4.082 4.320 0.000 0.000 0.216 52 K C 1.800 178.423 176.600 0.039 0.000 1.052 52 K CA 2.312 58.622 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 1.455 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 -0.247 4.073 4.320 0.000 0.000 0.201 53 A C 1.299 178.893 177.584 0.018 0.000 1.382 53 A CA 1.564 53.562 52.037 -0.065 0.000 0.900 53 A CB -0.627 18.236 19.000 -0.228 0.000 0.732 53 A HN 0.462 nan 8.150 nan 0.000 0.552 54 E N -2.231 118.008 120.200 0.065 0.000 2.134 54 E HA -0.040 4.310 4.350 0.000 0.000 0.194 54 E C 1.388 178.045 176.600 0.095 0.000 0.937 54 E CA 0.089 56.527 56.400 0.064 0.000 0.874 54 E CB -0.210 29.517 29.700 0.045 0.000 0.853 54 E HN 0.739 nan 8.360 nan 0.000 0.471 55 W N 2.182 123.469 121.300 -0.020 0.000 2.256 55 W HA -0.351 4.309 4.660 0.000 0.000 0.334 55 W C 2.254 178.764 176.519 -0.014 0.000 1.310 55 W CA 2.278 59.614 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 1.886 179.526 177.584 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 17.274 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 2.045 178.363 176.300 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 0.759 120.368 119.600 0.015 0.000 6.672 58 M HA -0.245 4.235 4.480 0.000 0.000 0.367 58 M C 1.833 178.130 176.300 -0.006 0.000 0.983 58 M CA 2.220 57.509 55.300 -0.019 0.000 1.060 58 M CB -1.075 31.485 32.600 -0.067 0.000 1.025 58 M HN 0.383 nan 8.290 nan 0.000 1.009 59 K N -0.480 119.917 120.400 -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 2.506 58.811 56.287 0.030 0.000 0.831 59 K CB -0.924 31.663 32.500 0.144 0.000 1.414 59 K HN 0.613 nan 8.250 nan 0.000 0.535 60 L N 0.020 121.248 121.223 0.008 0.000 2.022 60 L HA -0.078 4.262 4.340 0.000 0.000 0.204 60 L C 0.909 177.752 176.870 -0.044 0.000 1.076 60 L CA 0.686 55.508 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 0.313 nan 8.230 nan 0.000 0.439 61 M N -1.243 118.344 119.600 -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 1.606 56.892 55.300 -0.024 0.000 1.311 61 M CB -0.649 31.935 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 -0.297 4.043 4.340 0.000 0.000 0.053 62 L C -1.070 175.789 176.870 -0.019 0.000 3.733 62 L CA 1.258 56.085 54.840 -0.022 0.000 1.057 62 L CB -2.745 39.296 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 -0.013 0.000 1.154 63 P CA 1.216 64.305 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 56.097 56.100 -0.004 0.000 0.921 64 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535