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 1yl3_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 0.000 177.316 177.300 0.027 0.000 1.155 2 P CA 0.000 63.113 63.100 0.021 0.000 0.800 2 P CB 0.000 31.714 31.700 0.023 0.000 0.726 3 K N -0.951 119.473 120.400 0.040 0.000 2.842 3 K HA 0.698 5.018 4.320 0.000 0.000 0.293 3 K C -1.464 175.187 176.600 0.086 0.000 1.068 3 K CA -0.735 55.582 56.287 0.050 0.000 0.827 3 K CB 1.415 33.934 32.500 0.031 0.000 1.524 3 K HN 0.566 nan 8.250 nan 0.000 0.368 4 M N -0.620 119.035 119.600 0.091 0.000 3.515 4 M HA 0.573 5.053 4.480 0.000 0.000 0.471 4 M C -1.988 174.284 176.300 -0.046 0.000 2.004 4 M CA -0.815 54.577 55.300 0.153 0.000 0.783 4 M CB 0.208 33.071 32.600 0.438 0.000 3.314 4 M HN 0.409 nan 8.290 nan 0.000 0.470 5 K N 0.524 120.774 120.400 -0.250 0.000 2.562 5 K HA 0.498 4.819 4.320 0.000 0.000 0.267 5 K C -0.981 175.587 176.600 -0.053 0.000 0.938 5 K CA -0.313 55.807 56.287 -0.278 0.000 0.840 5 K CB 1.400 33.611 32.500 -0.482 0.000 1.390 5 K HN 0.775 nan 8.250 nan 0.000 0.428 6 T N -0.484 114.099 114.554 0.048 0.000 3.826 6 T HA 0.024 4.374 4.350 0.000 0.000 0.239 6 T C 0.564 175.325 174.700 0.101 0.000 1.007 6 T CA -0.009 62.161 62.100 0.117 0.000 1.171 6 T CB -0.716 68.194 68.868 0.071 0.000 1.153 6 T HN 0.517 nan 8.240 nan 0.000 0.854 7 H N 1.295 120.379 119.070 0.024 0.000 2.444 7 H HA -0.158 4.398 4.556 0.000 0.000 0.294 7 H C 2.039 177.375 175.328 0.013 0.000 1.125 7 H CA 2.168 58.227 56.048 0.018 0.000 1.230 7 H CB -0.198 29.572 29.762 0.013 0.000 1.361 7 H HN 0.505 nan 8.280 nan 0.000 0.508 8 K N -0.200 120.284 120.400 0.139 0.000 1.969 8 K HA -0.148 4.172 4.320 0.000 0.000 0.223 8 K C 2.236 178.863 176.600 0.045 0.000 1.048 8 K CA 1.750 58.081 56.287 0.073 0.000 0.983 8 K CB -0.220 32.313 32.500 0.055 0.000 0.738 8 K HN 0.128 nan 8.250 nan 0.000 0.446 9 M N 0.445 120.067 119.600 0.037 0.000 2.195 9 M HA -0.195 4.285 4.480 0.000 0.000 0.260 9 M C 2.265 178.578 176.300 0.021 0.000 1.066 9 M CA 1.688 57.005 55.300 0.028 0.000 1.089 9 M CB -1.049 31.569 32.600 0.030 0.000 1.377 9 M HN 0.349 nan 8.290 nan 0.000 0.411 10 A N 0.971 123.799 122.820 0.012 0.000 1.884 10 A HA -0.248 4.072 4.320 0.000 0.000 0.219 10 A C 2.240 179.824 177.584 0.001 0.000 1.197 10 A CA 2.257 54.289 52.037 -0.008 0.000 0.637 10 A CB -0.547 18.424 19.000 -0.047 0.000 0.827 10 A HN 0.536 nan 8.150 nan 0.000 0.450 11 K N -0.210 120.198 120.400 0.013 0.000 1.991 11 K HA -0.070 4.250 4.320 0.000 0.000 0.207 11 K C 0.889 177.484 176.600 -0.008 0.000 1.045 11 K CA 1.150 57.440 56.287 0.005 0.000 0.937 11 K CB -0.177 32.334 32.500 0.018 0.000 0.720 11 K HN 0.656 nan 8.250 nan 0.000 0.438 12 R N 1.803 122.303 120.500 0.000 0.000 2.267 12 R HA 0.269 4.609 4.340 0.000 0.000 0.319 12 R C -0.881 175.421 176.300 0.004 0.000 1.067 12 R CA -0.580 55.515 56.100 -0.007 0.000 0.936 12 R CB 0.449 30.752 30.300 0.004 0.000 1.006 12 R HN 0.047 nan 8.270 nan 0.000 0.452 13 R N 1.573 122.072 120.500 -0.002 0.000 3.577 13 R HA -0.231 4.109 4.340 0.000 0.000 0.589 13 R C -0.847 175.466 176.300 0.021 0.000 0.309 13 R CA 0.793 56.911 56.100 0.029 0.000 1.817 13 R CB -0.776 29.555 30.300 0.052 0.000 1.018 13 R HN 0.749 nan 8.270 nan 0.000 0.587 14 I N -0.860 119.728 120.570 0.030 0.000 6.010 14 I HA -0.125 4.045 4.170 0.000 0.000 0.127 14 I C -0.754 175.365 176.117 0.003 0.000 1.820 14 I CA 0.954 62.267 61.300 0.021 0.000 2.037 14 I CB -0.515 37.497 38.000 0.020 0.000 3.424 14 I HN 0.578 nan 8.210 nan 0.000 0.169 15 K N 4.355 124.752 120.400 -0.005 0.000 2.546 15 K HA 0.837 5.157 4.320 0.000 0.000 0.264 15 K C -1.358 175.223 176.600 -0.032 0.000 0.937 15 K CA -0.920 55.356 56.287 -0.019 0.000 0.833 15 K CB 2.047 34.531 32.500 -0.026 0.000 1.378 15 K HN 0.187 nan 8.250 nan 0.000 0.432 16 I N 1.231 121.788 120.570 -0.022 0.000 2.441 16 I HA 0.335 4.505 4.170 0.000 0.000 0.295 16 I C 0.185 176.286 176.117 -0.026 0.000 0.994 16 I CA -0.612 60.678 61.300 -0.017 0.000 1.144 16 I CB 1.566 39.570 38.000 0.007 0.000 1.314 16 I HN 0.543 nan 8.210 nan 0.000 0.445 17 T N 0.659 115.195 114.554 -0.030 0.000 2.794 17 T HA 0.475 4.825 4.350 0.000 0.000 0.280 17 T C 1.297 175.998 174.700 0.002 0.000 0.987 17 T CA -0.441 61.645 62.100 -0.024 0.000 0.993 17 T CB 1.491 70.337 68.868 -0.037 0.000 0.939 17 T HN 0.872 nan 8.240 nan 0.000 0.449 18 G N 2.454 111.256 108.800 0.003 0.000 2.717 18 G HA2 -0.376 3.584 3.960 0.000 0.000 0.224 18 G HA3 -0.376 3.584 3.960 0.000 0.000 0.224 18 G C 1.558 176.471 174.900 0.021 0.000 1.088 18 G CA 1.722 46.829 45.100 0.011 0.000 0.734 18 G HN 1.097 nan 8.290 nan 0.000 0.616 19 T N -1.563 113.008 114.554 0.027 0.000 2.795 19 T HA 0.057 4.407 4.350 0.000 0.000 0.266 19 T C 2.013 176.746 174.700 0.054 0.000 1.056 19 T CA 1.408 63.535 62.100 0.045 0.000 1.141 19 T CB -0.623 68.284 68.868 0.065 0.000 0.840 19 T HN 1.732 nan 8.240 nan 0.000 0.493 20 G N 0.706 109.538 108.800 0.055 0.000 2.167 20 G HA2 -0.139 3.821 3.960 0.000 0.000 0.194 20 G HA3 -0.139 3.821 3.960 0.000 0.000 0.194 20 G C -0.203 174.759 174.900 0.103 0.000 1.027 20 G CA 0.053 45.188 45.100 0.058 0.000 0.717 20 G HN 0.724 nan 8.290 nan 0.000 0.501 21 K N -1.299 119.182 120.400 0.135 0.000 2.378 21 K HA 0.875 5.195 4.320 0.000 0.000 0.244 21 K C -0.624 176.068 176.600 0.154 0.000 1.039 21 K CA -0.951 55.510 56.287 0.289 0.000 0.863 21 K CB 2.898 35.734 32.500 0.561 0.000 1.326 21 K HN 0.167 nan 8.250 nan 0.000 0.460 22 V N 0.943 120.994 119.914 0.228 0.000 3.178 22 V HA 0.439 4.559 4.120 0.000 0.000 0.302 22 V C -1.303 174.639 176.094 -0.254 0.000 1.262 22 V CA -0.902 61.371 62.300 -0.046 0.000 1.030 22 V CB 2.172 34.046 31.823 0.085 0.000 1.074 22 V HN 0.774 nan 8.190 nan 0.000 0.438 23 M N 2.121 121.587 119.600 -0.224 0.000 2.690 23 M HA 0.972 5.452 4.480 0.000 0.000 0.302 23 M C -0.677 175.617 176.300 -0.011 0.000 1.234 23 M CA -0.108 55.090 55.300 -0.169 0.000 0.853 23 M CB 2.148 34.600 32.600 -0.248 0.000 1.748 23 M HN 1.047 nan 8.290 nan 0.000 0.469 24 A N 0.994 123.842 122.820 0.048 0.000 2.567 24 A HA 0.784 5.104 4.320 0.000 0.000 0.289 24 A C -1.777 175.922 177.584 0.193 0.000 1.177 24 A CA -0.616 51.485 52.037 0.107 0.000 0.694 24 A CB 0.625 19.682 19.000 0.096 0.000 1.292 24 A HN 0.663 nan 8.150 nan 0.000 0.425 25 F N 1.748 121.685 119.950 -0.020 0.000 2.443 25 F HA 0.293 4.820 4.527 0.000 0.000 0.353 25 F C 1.782 177.576 175.800 -0.011 0.000 1.101 25 F CA -0.266 57.719 58.000 -0.025 0.000 1.226 25 F CB 0.879 39.854 39.000 -0.042 0.000 1.140 25 F HN 0.785 nan 8.300 nan 0.000 0.557 26 K N 1.705 121.944 120.400 -0.270 0.000 2.091 26 K HA -0.380 3.940 4.320 0.000 0.000 0.225 26 K C 0.643 177.215 176.600 -0.046 0.000 1.028 26 K CA 2.141 58.315 56.287 -0.187 0.000 0.965 26 K CB -0.614 31.709 32.500 -0.294 0.000 0.786 26 K HN 0.710 nan 8.250 nan 0.000 0.459 27 S N -0.954 114.745 115.700 -0.001 0.000 3.349 27 S HA -0.149 4.321 4.470 0.000 0.000 0.437 27 S C 0.360 174.975 174.600 0.024 0.000 0.771 27 S CA 0.556 58.785 58.200 0.048 0.000 1.354 27 S CB -0.931 62.315 63.200 0.077 0.000 1.126 27 S HN 0.659 nan 8.310 nan 0.000 0.687 28 G N 3.376 112.188 108.800 0.019 0.000 2.797 28 G HA2 0.474 4.434 3.960 0.000 0.000 0.209 28 G HA3 0.474 4.434 3.960 0.000 0.000 0.209 28 G C 0.258 175.171 174.900 0.021 0.000 1.080 28 G CA 0.512 45.620 45.100 0.013 0.000 0.897 28 G HN 0.706 nan 8.290 nan 0.000 0.641 29 K N -1.691 118.730 120.400 0.034 0.000 2.236 29 K HA 0.396 4.716 4.320 0.000 0.000 0.282 29 K C -0.381 176.259 176.600 0.067 0.000 0.612 29 K CA -0.906 55.405 56.287 0.041 0.000 0.506 29 K CB 0.812 33.330 32.500 0.029 0.000 1.366 29 K HN 0.139 nan 8.250 nan 0.000 0.416 30 R N 0.568 121.108 120.500 0.067 0.000 3.511 30 R HA -0.257 4.083 4.340 0.000 0.000 0.611 30 R C -0.957 175.440 176.300 0.163 0.000 0.244 30 R CA 1.542 57.706 56.100 0.106 0.000 1.881 30 R CB -0.657 29.721 30.300 0.130 0.000 0.917 30 R HN 0.868 nan 8.270 nan 0.000 0.604 31 H N 0.119 119.210 119.070 0.036 0.000 2.741 31 H HA -0.205 4.351 4.556 0.000 0.000 0.305 31 H C -0.249 175.093 175.328 0.023 0.000 1.169 31 H CA 2.021 58.089 56.048 0.033 0.000 1.144 31 H CB -0.702 29.087 29.762 0.045 0.000 1.397 31 H HN 0.518 nan 8.280 nan 0.000 0.409 32 Q N -2.159 117.627 119.800 -0.024 0.000 2.596 32 Q HA 0.082 4.422 4.340 0.000 0.000 0.338 32 Q C -0.016 175.973 176.000 -0.018 0.000 0.660 32 Q CA -0.508 55.280 55.803 -0.024 0.000 1.045 32 Q CB 0.197 28.942 28.738 0.012 0.000 1.182 32 Q HN 0.298 nan 8.270 nan 0.000 0.479 33 N N 1.152 119.849 118.700 -0.006 0.000 2.149 33 N HA -0.048 4.692 4.740 0.000 0.000 0.215 33 N C -0.220 175.293 175.510 0.005 0.000 1.357 33 N CA 1.569 54.617 53.050 -0.003 0.000 0.869 33 N CB -0.133 38.355 38.487 0.001 0.000 1.063 33 N HN 0.946 nan 8.380 nan 0.000 0.439 34 T N -7.709 106.848 114.554 0.005 0.000 4.675 34 T HA -0.010 4.340 4.350 0.000 0.000 0.325 34 T C 0.848 175.552 174.700 0.007 0.000 0.903 34 T CA 0.370 62.476 62.100 0.010 0.000 2.149 34 T CB -1.997 66.883 68.868 0.020 0.000 1.883 34 T HN 0.804 nan 8.240 nan 0.000 1.040 35 G N 1.651 110.453 108.800 0.003 0.000 2.469 35 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 35 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 35 G C 1.182 176.085 174.900 0.006 0.000 1.150 35 G CA 1.691 46.792 45.100 0.003 0.000 0.763 35 G HN 1.020 nan 8.290 nan 0.000 0.561 36 K N -0.668 119.736 120.400 0.006 0.000 2.555 36 K HA -0.393 3.927 4.320 0.000 0.000 0.205 36 K C 1.254 177.858 176.600 0.007 0.000 0.745 36 K CA 2.509 58.800 56.287 0.007 0.000 1.091 36 K CB -0.843 31.663 32.500 0.010 0.000 1.174 36 K HN 0.687 nan 8.250 nan 0.000 0.617 37 S N -4.284 111.422 115.700 0.009 0.000 2.714 37 S HA 0.557 5.027 4.470 0.000 0.000 0.280 37 S C 0.265 174.871 174.600 0.010 0.000 1.200 37 S CA -0.137 58.068 58.200 0.008 0.000 0.900 37 S CB 0.976 64.180 63.200 0.007 0.000 1.235 37 S HN 0.477 nan 8.310 nan 0.000 0.512 38 G N 0.926 109.731 108.800 0.008 0.000 2.463 38 G HA2 0.199 4.159 3.960 0.000 0.000 0.211 38 G HA3 0.199 4.159 3.960 0.000 0.000 0.211 38 G C 0.793 175.697 174.900 0.006 0.000 1.881 38 G CA 0.936 46.041 45.100 0.009 0.000 0.722 38 G HN 0.886 nan 8.290 nan 0.000 0.709 39 D N 1.236 121.637 120.400 0.003 0.000 2.276 39 D HA -0.228 4.412 4.640 0.000 0.000 0.200 39 D C 1.644 177.943 176.300 -0.002 0.000 1.004 39 D CA 1.748 55.748 54.000 -0.000 0.000 0.898 39 D CB -0.499 40.300 40.800 -0.001 0.000 0.906 39 D HN 0.569 nan 8.370 nan 0.000 0.457 40 E N 0.249 120.449 120.200 0.001 0.000 2.046 40 E HA -0.087 4.263 4.350 0.000 0.000 0.190 40 E C 2.508 179.108 176.600 -0.001 0.000 0.982 40 E CA 0.689 57.089 56.400 -0.000 0.000 0.800 40 E CB -0.029 29.673 29.700 0.004 0.000 0.756 40 E HN 0.333 nan 8.360 nan 0.000 0.449 41 I N 0.946 121.521 120.570 0.007 0.000 2.229 41 I HA -0.261 3.909 4.170 0.000 0.000 0.250 41 I C 1.365 177.480 176.117 -0.002 0.000 1.096 41 I CA 1.206 62.514 61.300 0.013 0.000 1.358 41 I CB -0.987 37.026 38.000 0.022 0.000 1.047 41 I HN -0.037 nan 8.210 nan 0.000 0.422 42 R N 1.591 122.087 120.500 -0.007 0.000 4.045 42 R HA 0.200 4.540 4.340 0.000 0.000 0.174 42 R C 0.488 176.770 176.300 -0.030 0.000 1.805 42 R CA 0.434 56.523 56.100 -0.017 0.000 1.368 42 R CB -0.661 29.632 30.300 -0.012 0.000 1.362 42 R HN 0.445 nan 8.270 nan 0.000 0.777 43 G N 0.563 109.337 108.800 -0.045 0.000 5.374 43 G HA2 0.073 4.033 3.960 0.000 0.000 0.198 43 G HA3 0.073 4.033 3.960 0.000 0.000 0.198 43 G C -0.371 174.463 174.900 -0.109 0.000 0.812 43 G CA -0.415 44.646 45.100 -0.064 0.000 0.614 43 G HN 0.275 nan 8.290 nan 0.000 0.357 44 K N 0.635 120.934 120.400 -0.167 0.000 3.218 44 K HA 0.392 4.712 4.320 0.000 0.000 0.187 44 K C 0.747 176.967 176.600 -0.635 0.000 1.186 44 K CA -0.066 56.021 56.287 -0.334 0.000 0.827 44 K CB 0.737 33.130 32.500 -0.177 0.000 1.083 44 K HN 0.338 nan 8.250 nan 0.000 0.583 45 G N 0.915 109.369 108.800 -0.576 0.000 3.374 45 G HA2 0.346 4.306 3.960 0.000 0.000 0.200 45 G HA3 0.346 4.306 3.960 0.000 0.000 0.200 45 G C -0.714 173.787 174.900 -0.666 0.000 1.801 45 G CA -0.241 44.535 45.100 -0.541 0.000 0.842 45 G HN 0.155 nan 8.290 nan 0.000 0.688 46 K N -0.445 119.774 120.400 -0.302 0.000 2.375 46 K HA 0.588 4.908 4.320 0.000 0.000 0.249 46 K C -0.847 175.698 176.600 -0.092 0.000 0.942 46 K CA -0.729 55.442 56.287 -0.193 0.000 0.806 46 K CB 2.402 34.854 32.500 -0.081 0.000 1.227 46 K HN 0.488 nan 8.250 nan 0.000 0.430 47 G N 1.377 110.158 108.800 -0.031 0.000 2.372 47 G HA2 0.472 4.432 3.960 0.000 0.000 0.323 47 G HA3 0.472 4.432 3.960 0.000 0.000 0.323 47 G C -1.359 173.626 174.900 0.141 0.000 1.152 47 G CA -0.529 44.597 45.100 0.044 0.000 0.906 47 G HN 0.619 nan 8.290 nan 0.000 0.460 48 F N 4.245 124.193 119.950 -0.003 0.000 2.366 48 F HA 0.293 4.820 4.527 0.000 0.000 0.357 48 F C 0.002 175.808 175.800 0.008 0.000 1.107 48 F CA -0.891 57.113 58.000 0.006 0.000 1.208 48 F CB 1.014 40.016 39.000 0.004 0.000 1.464 48 F HN 0.134 nan 8.300 nan 0.000 0.501 49 V N 5.956 126.016 119.914 0.244 0.000 2.446 49 V HA 0.008 4.128 4.120 0.000 0.000 0.276 49 V C 0.514 176.548 176.094 -0.102 0.000 1.030 49 V CA -0.013 62.313 62.300 0.044 0.000 1.033 49 V CB 0.871 32.739 31.823 0.075 0.000 0.993 49 V HN 0.599 nan 8.190 nan 0.000 0.477 50 L N 5.011 126.115 121.223 -0.198 0.000 2.468 50 L HA 0.630 4.970 4.340 0.000 0.000 0.254 50 L C 1.334 178.139 176.870 -0.108 0.000 1.171 50 L CA 0.995 55.690 54.840 -0.243 0.000 0.809 50 L CB 1.027 42.932 42.059 -0.257 0.000 1.155 50 L HN 0.901 nan 8.230 nan 0.000 0.473 51 A N 0.990 123.751 122.820 -0.098 0.000 1.888 51 A HA -0.425 3.895 4.320 0.000 0.000 0.344 51 A C 1.779 179.366 177.584 0.006 0.000 1.767 51 A CA 2.246 54.261 52.037 -0.037 0.000 1.063 51 A CB -1.731 17.255 19.000 -0.024 0.000 1.470 51 A HN 0.836 nan 8.150 nan 0.000 0.706 52 K N 0.310 120.728 120.400 0.030 0.000 2.189 52 K HA -0.047 4.273 4.320 0.000 0.000 0.207 52 K C 1.292 177.952 176.600 0.100 0.000 1.046 52 K CA 1.167 57.504 56.287 0.083 0.000 0.928 52 K CB -0.501 32.044 32.500 0.074 0.000 0.720 52 K HN 1.112 nan 8.250 nan 0.000 0.458 53 A N 1.465 124.326 122.820 0.069 0.000 3.076 53 A HA -0.059 4.261 4.320 0.000 0.000 0.269 53 A C 0.545 178.183 177.584 0.090 0.000 1.916 53 A CA 0.680 52.780 52.037 0.105 0.000 1.492 53 A CB -0.470 18.611 19.000 0.135 0.000 1.000 53 A HN 0.355 nan 8.150 nan 0.000 0.615 54 E N -1.413 118.851 120.200 0.107 0.000 3.777 54 E HA -0.016 4.334 4.350 0.000 0.000 0.247 54 E C 1.027 177.692 176.600 0.109 0.000 1.256 54 E CA -0.239 56.206 56.400 0.075 0.000 1.786 54 E CB -0.223 29.502 29.700 0.042 0.000 1.722 54 E HN 0.712 nan 8.360 nan 0.000 0.810 55 W N 2.562 123.868 121.300 0.009 0.000 2.317 55 W HA -0.259 4.401 4.660 0.000 0.000 0.318 55 W C 2.224 178.750 176.519 0.012 0.000 1.227 55 W CA 2.539 59.889 57.345 0.009 0.000 1.269 55 W CB -0.357 29.109 29.460 0.009 0.000 1.155 55 W HN 0.254 nan 8.180 nan 0.000 0.484 56 A N 0.384 123.361 122.820 0.263 0.000 2.292 56 A HA -0.408 3.912 4.320 0.000 0.000 0.215 56 A C 1.905 179.560 177.584 0.118 0.000 1.339 56 A CA 2.787 54.922 52.037 0.163 0.000 0.895 56 A CB -1.685 17.396 19.000 0.134 0.000 0.795 56 A HN 0.379 nan 8.150 nan 0.000 0.529 57 R N -1.879 118.678 120.500 0.095 0.000 2.196 57 R HA -0.275 4.065 4.340 0.000 0.000 0.244 57 R C 2.343 178.670 176.300 0.045 0.000 1.121 57 R CA 2.634 58.772 56.100 0.063 0.000 0.930 57 R CB -0.440 29.895 30.300 0.058 0.000 0.890 57 R HN 0.574 nan 8.270 nan 0.000 0.435 58 M N 0.750 120.373 119.600 0.038 0.000 2.800 58 M HA -0.276 4.204 4.480 0.000 0.000 0.271 58 M C 2.199 178.513 176.300 0.025 0.000 1.059 58 M CA 2.008 57.312 55.300 0.006 0.000 1.071 58 M CB -1.068 31.505 32.600 -0.046 0.000 1.227 58 M HN 0.212 nan 8.290 nan 0.000 0.505 59 K N -0.124 120.321 120.400 0.076 0.000 2.127 59 K HA -0.243 4.077 4.320 0.000 0.000 0.212 59 K C 2.020 178.642 176.600 0.037 0.000 1.050 59 K CA 1.730 58.078 56.287 0.102 0.000 0.929 59 K CB -0.453 32.178 32.500 0.217 0.000 0.715 59 K HN 0.307 nan 8.250 nan 0.000 0.457 60 L N 0.597 121.834 121.223 0.024 0.000 2.056 60 L HA -0.089 4.251 4.340 0.000 0.000 0.207 60 L C 0.496 177.341 176.870 -0.043 0.000 1.078 60 L CA 0.479 55.302 54.840 -0.029 0.000 0.749 60 L CB -0.070 41.977 42.059 -0.020 0.000 0.901 60 L HN 0.250 nan 8.230 nan 0.000 0.433 61 M N 0.150 119.739 119.600 -0.017 0.000 2.033 61 M HA -0.333 4.147 4.480 0.000 0.000 0.424 61 M C 0.855 177.140 176.300 -0.026 0.000 0.921 61 M CA 1.445 56.734 55.300 -0.017 0.000 0.620 61 M CB -0.258 32.335 32.600 -0.013 0.000 1.705 61 M HN 0.529 nan 8.290 nan 0.000 0.532 62 L N -0.534 120.678 121.223 -0.019 0.000 3.094 62 L HA -0.172 4.168 4.340 0.000 0.000 0.422 62 L C -1.234 175.627 176.870 -0.015 0.000 2.788 62 L CA 0.604 55.435 54.840 -0.015 0.000 2.598 62 L CB -2.131 39.919 42.059 -0.017 0.000 2.301 62 L HN 0.646 nan 8.230 nan 0.000 0.842 63 P HA 0.100 nan 4.420 nan 0.000 0.212 63 P C 0.666 177.955 177.300 -0.019 0.000 1.163 63 P CA 0.702 63.791 63.100 -0.019 0.000 0.892 63 P CB 0.184 31.870 31.700 -0.024 0.000 0.766 64 R N 0.000 120.484 120.500 -0.027 0.000 2.786 64 R HA 0.000 4.340 4.340 0.000 0.000 0.208 64 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 64 R CB 0.000 30.285 30.300 -0.024 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535