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 1vor_1_5 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 0.000 177.304 177.300 0.007 0.000 1.155 2 P CA 0.000 63.105 63.100 0.009 0.000 0.800 2 P CB 0.000 31.705 31.700 0.008 0.000 0.726 3 K N 2.276 122.680 120.400 0.008 0.000 2.588 3 K HA 0.450 4.770 4.320 -0.000 0.000 0.250 3 K C 0.187 176.784 176.600 -0.005 0.000 0.972 3 K CA -0.699 55.589 56.287 0.001 0.000 0.821 3 K CB 1.576 34.079 32.500 0.004 0.000 1.249 3 K HN 0.226 nan 8.250 nan 0.000 0.442 4 M N 2.063 121.648 119.600 -0.025 0.000 2.287 4 M HA 0.082 4.562 4.480 -0.000 0.000 0.266 4 M C -0.639 175.580 176.300 -0.136 0.000 1.079 4 M CA 1.542 56.813 55.300 -0.048 0.000 1.146 4 M CB -0.710 31.859 32.600 -0.052 0.000 1.374 4 M HN 0.700 nan 8.290 nan 0.000 0.435 5 K N 1.263 121.571 120.400 -0.154 0.000 6.402 5 K HA -0.100 4.220 4.320 -0.000 0.000 0.650 5 K C -0.401 175.875 176.600 -0.539 0.000 1.670 5 K CA 0.448 56.584 56.287 -0.251 0.000 1.619 5 K CB -2.190 30.209 32.500 -0.168 0.000 1.825 5 K HN 0.277 nan 8.250 nan 0.000 0.338 6 T N 4.561 118.937 114.554 -0.296 0.000 2.825 6 T HA -0.004 4.346 4.350 -0.000 0.000 0.270 6 T C 0.155 174.719 174.700 -0.226 0.000 0.919 6 T CA -0.325 61.628 62.100 -0.245 0.000 1.159 6 T CB -0.268 68.542 68.868 -0.097 0.000 0.889 6 T HN 0.247 nan 8.240 nan 0.000 0.565 7 H N 4.582 123.658 119.070 0.010 0.000 2.944 7 H HA 0.320 4.876 4.556 -0.000 0.000 0.278 7 H C 0.769 176.098 175.328 0.002 0.000 1.083 7 H CA -0.182 55.871 56.048 0.008 0.000 1.479 7 H CB 0.723 30.489 29.762 0.008 0.000 1.486 7 H HN 0.562 nan 8.280 nan 0.000 0.493 8 K N 1.298 121.754 120.400 0.094 0.000 2.811 8 K HA -0.018 4.302 4.320 -0.000 0.000 0.263 8 K C 0.603 177.214 176.600 0.018 0.000 2.884 8 K CA 0.033 56.344 56.287 0.039 0.000 1.529 8 K CB -0.147 32.362 32.500 0.015 0.000 3.111 8 K HN 0.290 nan 8.250 nan 0.000 0.335 9 M N 1.693 121.298 119.600 0.010 0.000 2.854 9 M HA 0.293 4.773 4.480 -0.000 0.000 0.251 9 M C 0.875 177.196 176.300 0.035 0.000 1.301 9 M CA 0.303 55.606 55.300 0.006 0.000 1.059 9 M CB -0.246 32.356 32.600 0.004 0.000 1.419 9 M HN 0.319 nan 8.290 nan 0.000 0.467 10 A N -0.859 121.998 122.820 0.062 0.000 2.456 10 A HA 0.275 4.595 4.320 -0.000 0.000 0.237 10 A C 1.104 178.751 177.584 0.104 0.000 1.217 10 A CA 0.143 52.241 52.037 0.102 0.000 0.962 10 A CB 0.673 19.790 19.000 0.195 0.000 1.079 10 A HN 0.254 nan 8.150 nan 0.000 0.536 11 K N -0.422 120.023 120.400 0.076 0.000 2.580 11 K HA 0.670 4.990 4.320 -0.000 0.000 0.287 11 K C 0.788 177.431 176.600 0.071 0.000 1.005 11 K CA -0.533 55.793 56.287 0.065 0.000 1.200 11 K CB 0.091 32.612 32.500 0.035 0.000 1.568 11 K HN 0.301 nan 8.250 nan 0.000 0.685 12 R N -0.691 119.851 120.500 0.070 0.000 3.895 12 R HA -0.275 4.066 4.340 -0.000 0.000 0.431 12 R C -0.484 176.056 176.300 0.400 0.000 0.241 12 R CA 1.695 57.875 56.100 0.133 0.000 1.369 12 R CB -1.303 28.896 30.300 -0.169 0.000 1.017 12 R HN 0.743 nan 8.270 nan 0.000 0.556 13 R N 1.438 122.216 120.500 0.463 0.000 2.254 13 R HA 0.471 4.811 4.340 -0.000 0.000 0.318 13 R C 0.582 176.993 176.300 0.185 0.000 1.031 13 R CA -0.204 56.088 56.100 0.320 0.000 0.905 13 R CB 0.691 31.197 30.300 0.343 0.000 1.050 13 R HN 0.521 nan 8.270 nan 0.000 0.456 14 I N -0.292 120.357 120.570 0.133 0.000 5.139 14 I HA 0.105 4.275 4.170 -0.000 0.000 0.334 14 I C -0.134 176.029 176.117 0.077 0.000 1.217 14 I CA -0.049 61.310 61.300 0.098 0.000 1.448 14 I CB -0.431 37.624 38.000 0.091 0.000 1.538 14 I HN 0.541 nan 8.210 nan 0.000 0.527 15 K N 2.190 122.633 120.400 0.072 0.000 2.561 15 K HA 0.005 4.325 4.320 -0.000 0.000 0.280 15 K C -0.154 176.476 176.600 0.051 0.000 0.975 15 K CA 0.368 56.688 56.287 0.055 0.000 1.024 15 K CB 0.943 33.472 32.500 0.048 0.000 0.883 15 K HN 0.057 nan 8.250 nan 0.000 0.496 16 I N 1.607 122.199 120.570 0.038 0.000 2.664 16 I HA 0.071 4.241 4.170 -0.000 0.000 0.308 16 I C 1.112 177.243 176.117 0.023 0.000 0.984 16 I CA 0.403 61.720 61.300 0.028 0.000 1.213 16 I CB 1.581 39.592 38.000 0.019 0.000 1.379 16 I HN 0.656 nan 8.210 nan 0.000 0.501 17 T N 2.903 117.465 114.554 0.013 0.000 3.523 17 T HA 0.520 4.870 4.350 -0.000 0.000 0.216 17 T C 0.685 175.384 174.700 -0.003 0.000 0.922 17 T CA 0.429 62.533 62.100 0.006 0.000 1.558 17 T CB -0.210 68.653 68.868 -0.010 0.000 1.424 17 T HN 0.845 nan 8.240 nan 0.000 0.452 18 G N -0.432 108.361 108.800 -0.012 0.000 4.259 18 G HA2 0.047 4.008 3.960 -0.000 0.000 0.131 18 G HA3 0.047 4.008 3.960 -0.000 0.000 0.131 18 G C 0.585 175.472 174.900 -0.021 0.000 2.033 18 G CA 0.714 45.806 45.100 -0.013 0.000 0.934 18 G HN 0.517 nan 8.290 nan 0.000 0.285 19 T N 0.292 114.830 114.554 -0.026 0.000 3.460 19 T HA 0.574 4.924 4.350 -0.000 0.000 0.304 19 T C 0.881 175.556 174.700 -0.041 0.000 0.991 19 T CA 1.229 63.310 62.100 -0.030 0.000 0.975 19 T CB -0.217 68.637 68.868 -0.024 0.000 1.196 19 T HN 0.999 nan 8.240 nan 0.000 0.490 20 G N 1.225 109.993 108.800 -0.053 0.000 2.543 20 G HA2 0.546 4.506 3.960 -0.000 0.000 0.202 20 G HA3 0.546 4.506 3.960 -0.000 0.000 0.202 20 G C -0.747 174.090 174.900 -0.105 0.000 1.897 20 G CA -0.239 44.816 45.100 -0.075 0.000 0.726 20 G HN 0.350 nan 8.290 nan 0.000 0.804 21 K N -0.488 119.823 120.400 -0.149 0.000 2.435 21 K HA 0.678 4.998 4.320 -0.000 0.000 0.251 21 K C -1.058 175.429 176.600 -0.188 0.000 0.954 21 K CA -0.610 55.551 56.287 -0.210 0.000 0.820 21 K CB 2.174 34.459 32.500 -0.357 0.000 1.292 21 K HN 0.271 nan 8.250 nan 0.000 0.436 22 V N 3.722 123.550 119.914 -0.145 0.000 2.863 22 V HA 0.441 4.561 4.120 -0.000 0.000 0.307 22 V C -0.104 176.017 176.094 0.046 0.000 1.061 22 V CA -0.544 61.732 62.300 -0.039 0.000 1.024 22 V CB 1.352 33.171 31.823 -0.006 0.000 1.049 22 V HN 0.863 nan 8.190 nan 0.000 0.471 23 M N 3.674 123.397 119.600 0.204 0.000 2.012 23 M HA 0.750 5.230 4.480 -0.000 0.000 0.248 23 M C 0.247 176.737 176.300 0.317 0.000 1.238 23 M CA 1.066 56.630 55.300 0.439 0.000 0.980 23 M CB 0.988 33.743 32.600 0.259 0.000 1.346 23 M HN 0.911 nan 8.290 nan 0.000 0.511 24 A N -1.186 121.764 122.820 0.216 0.000 5.139 24 A HA 0.835 5.155 4.320 -0.000 0.000 0.164 24 A C -1.845 175.816 177.584 0.127 0.000 0.803 24 A CA -0.453 51.697 52.037 0.187 0.000 1.038 24 A CB 0.619 19.742 19.000 0.205 0.000 2.123 24 A HN 0.538 nan 8.150 nan 0.000 0.998 25 F N -1.061 118.883 119.950 -0.010 0.000 2.654 25 F HA 0.508 5.035 4.527 -0.000 0.000 0.314 25 F C 0.453 176.230 175.800 -0.038 0.000 1.116 25 F CA -0.351 57.627 58.000 -0.038 0.000 1.017 25 F CB 2.474 41.470 39.000 -0.007 0.000 1.285 25 F HN 0.609 nan 8.300 nan 0.000 0.448 26 K N 1.628 122.081 120.400 0.088 0.000 2.141 26 K HA 0.223 4.543 4.320 -0.000 0.000 0.202 26 K C 0.082 176.749 176.600 0.112 0.000 1.045 26 K CA 1.309 57.631 56.287 0.058 0.000 0.971 26 K CB 0.116 32.600 32.500 -0.028 0.000 0.795 26 K HN 0.597 nan 8.250 nan 0.000 0.459 27 S N -1.049 114.745 115.700 0.157 0.000 3.209 27 S HA -0.093 4.377 4.470 -0.000 0.000 0.787 27 S C 0.452 175.091 174.600 0.065 0.000 0.904 27 S CA 0.312 58.589 58.200 0.129 0.000 1.341 27 S CB -1.173 62.096 63.200 0.116 0.000 1.100 27 S HN 0.616 nan 8.310 nan 0.000 0.534 28 G N 4.109 112.936 108.800 0.045 0.000 3.348 28 G HA2 0.475 4.435 3.960 -0.000 0.000 0.180 28 G HA3 0.475 4.435 3.960 -0.000 0.000 0.180 28 G C 0.728 175.648 174.900 0.034 0.000 1.915 28 G CA 0.537 45.656 45.100 0.031 0.000 0.937 28 G HN 0.692 nan 8.290 nan 0.000 0.564 29 K N -0.280 120.139 120.400 0.031 0.000 2.556 29 K HA 0.179 4.499 4.320 -0.000 0.000 0.201 29 K C 1.232 177.865 176.600 0.055 0.000 1.423 29 K CA 0.365 56.683 56.287 0.051 0.000 1.010 29 K CB 0.317 32.847 32.500 0.049 0.000 1.409 29 K HN 0.748 nan 8.250 nan 0.000 0.538 30 R N 0.505 121.013 120.500 0.014 0.000 3.446 30 R HA -0.335 4.005 4.340 -0.000 0.000 0.615 30 R C 0.129 176.460 176.300 0.053 0.000 0.241 30 R CA 1.497 57.581 56.100 -0.026 0.000 1.893 30 R CB -1.526 28.693 30.300 -0.135 0.000 0.853 30 R HN 0.364 nan 8.270 nan 0.000 0.626 31 H N -0.473 118.602 119.070 0.007 0.000 1.452 31 H HA -0.157 4.399 4.556 -0.000 0.000 0.090 31 H C 0.015 175.345 175.328 0.004 0.000 0.629 31 H CA 1.665 57.715 56.048 0.004 0.000 1.901 31 H CB -1.481 28.283 29.762 0.003 0.000 2.257 31 H HN 0.808 nan 8.280 nan 0.000 0.961 32 Q N 1.942 121.850 119.800 0.180 0.000 2.237 32 Q HA 0.251 4.591 4.340 -0.000 0.000 0.219 32 Q C 0.640 176.672 176.000 0.054 0.000 0.999 32 Q CA 0.095 55.946 55.803 0.081 0.000 0.959 32 Q CB 1.107 29.872 28.738 0.045 0.000 1.173 32 Q HN 0.869 nan 8.270 nan 0.000 0.527 33 N N -1.106 117.614 118.700 0.034 0.000 2.765 33 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 33 N C -0.806 174.718 175.510 0.024 0.000 1.063 33 N CA 0.724 53.788 53.050 0.024 0.000 0.862 33 N CB -0.682 37.817 38.487 0.020 0.000 1.145 33 N HN 0.844 nan 8.380 nan 0.000 0.581 34 T N -2.001 112.571 114.554 0.030 0.000 2.933 34 T HA 0.415 4.765 4.350 -0.000 0.000 0.263 34 T C 1.096 175.805 174.700 0.016 0.000 0.925 34 T CA 0.181 62.295 62.100 0.023 0.000 1.156 34 T CB 0.871 69.753 68.868 0.024 0.000 0.916 34 T HN 0.316 nan 8.240 nan 0.000 0.601 35 G N 2.844 111.652 108.800 0.013 0.000 3.146 35 G HA2 0.324 4.284 3.960 -0.000 0.000 0.238 35 G HA3 0.324 4.284 3.960 -0.000 0.000 0.238 35 G C 0.257 175.162 174.900 0.008 0.000 1.022 35 G CA -0.721 44.384 45.100 0.010 0.000 0.880 35 G HN 0.723 nan 8.290 nan 0.000 0.533 36 K N -0.187 120.218 120.400 0.009 0.000 2.307 36 K HA 0.857 5.177 4.320 -0.000 0.000 0.239 36 K C 0.047 176.650 176.600 0.007 0.000 1.083 36 K CA -0.907 55.385 56.287 0.007 0.000 0.913 36 K CB 0.204 32.709 32.500 0.008 0.000 1.322 36 K HN 0.035 nan 8.250 nan 0.000 0.514 37 S N -2.130 113.573 115.700 0.006 0.000 3.349 37 S HA 0.251 4.721 4.470 -0.000 0.000 0.854 37 S C -0.083 174.518 174.600 0.002 0.000 1.140 37 S CA 0.472 58.675 58.200 0.005 0.000 1.044 37 S CB -0.879 62.324 63.200 0.006 0.000 0.716 37 S HN 1.471 nan 8.310 nan 0.000 0.271 38 G N 0.517 109.318 108.800 0.001 0.000 4.193 38 G HA2 0.542 4.502 3.960 -0.000 0.000 0.265 38 G HA3 0.542 4.502 3.960 -0.000 0.000 0.265 38 G C -0.584 174.315 174.900 -0.003 0.000 3.257 38 G CA 0.600 45.700 45.100 -0.001 0.000 0.596 38 G HN 0.743 nan 8.290 nan 0.000 0.281 39 D N 0.332 120.729 120.400 -0.004 0.000 2.151 39 D HA -0.055 4.585 4.640 -0.000 0.000 0.260 39 D C 1.457 177.750 176.300 -0.011 0.000 1.358 39 D CA 0.182 54.178 54.000 -0.006 0.000 1.309 39 D CB -0.188 40.610 40.800 -0.003 0.000 2.149 39 D HN 0.217 nan 8.370 nan 0.000 0.379 40 E N 0.654 120.848 120.200 -0.009 0.000 2.427 40 E HA -0.026 4.324 4.350 -0.000 0.000 0.196 40 E C 1.861 178.451 176.600 -0.016 0.000 1.028 40 E CA 0.195 56.587 56.400 -0.013 0.000 0.864 40 E CB 0.078 29.774 29.700 -0.005 0.000 0.813 40 E HN 0.370 nan 8.360 nan 0.000 0.514 41 I N 0.975 121.538 120.570 -0.013 0.000 2.454 41 I HA -0.176 3.994 4.170 -0.000 0.000 0.254 41 I C 1.035 177.140 176.117 -0.020 0.000 1.156 41 I CA 1.201 62.493 61.300 -0.014 0.000 1.433 41 I CB -0.147 37.848 38.000 -0.009 0.000 1.082 41 I HN 0.117 nan 8.210 nan 0.000 0.432 42 R N 0.351 120.837 120.500 -0.023 0.000 2.432 42 R HA 0.273 4.613 4.340 -0.000 0.000 0.260 42 R C 0.673 176.948 176.300 -0.043 0.000 0.935 42 R CA 0.330 56.413 56.100 -0.029 0.000 1.080 42 R CB 0.329 30.616 30.300 -0.023 0.000 1.155 42 R HN 0.326 nan 8.270 nan 0.000 0.531 43 G N 1.052 109.825 108.800 -0.046 0.000 4.519 43 G HA2 0.219 4.179 3.960 -0.000 0.000 0.336 43 G HA3 0.219 4.179 3.960 -0.000 0.000 0.336 43 G C -0.561 174.291 174.900 -0.079 0.000 1.491 43 G CA -0.172 44.888 45.100 -0.066 0.000 1.008 43 G HN -0.137 nan 8.290 nan 0.000 0.515 44 K N 1.008 121.348 120.400 -0.101 0.000 2.553 44 K HA 0.645 4.965 4.320 -0.000 0.000 0.250 44 K C 0.043 176.525 176.600 -0.197 0.000 0.953 44 K CA -0.008 56.213 56.287 -0.109 0.000 0.800 44 K CB 1.825 34.300 32.500 -0.041 0.000 1.243 44 K HN 0.581 nan 8.250 nan 0.000 0.435 45 G N 3.856 112.438 108.800 -0.363 0.000 2.201 45 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.102 45 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.102 45 G C -0.927 173.376 174.900 -0.995 0.000 0.833 45 G CA -0.340 44.404 45.100 -0.593 0.000 1.207 45 G HN 0.449 nan 8.290 nan 0.000 0.435 46 K N 2.171 122.172 120.400 -0.665 0.000 3.101 46 K HA 0.387 4.707 4.320 -0.000 0.000 0.229 46 K C 0.733 176.956 176.600 -0.629 0.000 1.232 46 K CA 0.056 55.992 56.287 -0.586 0.000 1.210 46 K CB 0.331 32.608 32.500 -0.372 0.000 1.284 46 K HN 0.799 nan 8.250 nan 0.000 0.448 47 G N 2.119 110.639 108.800 -0.467 0.000 2.298 47 G HA2 0.031 3.991 3.960 -0.000 0.000 0.284 47 G HA3 0.031 3.991 3.960 -0.000 0.000 0.284 47 G C -0.345 174.438 174.900 -0.194 0.000 1.013 47 G CA -0.329 44.558 45.100 -0.355 0.000 1.365 47 G HN 0.268 nan 8.290 nan 0.000 0.415 48 F N 1.851 121.798 119.950 -0.006 0.000 2.635 48 F HA 0.021 4.548 4.527 -0.000 0.000 0.379 48 F C 1.585 177.401 175.800 0.027 0.000 1.094 48 F CA -0.425 57.581 58.000 0.010 0.000 1.300 48 F CB 0.256 39.255 39.000 -0.002 0.000 1.035 48 F HN 0.175 nan 8.300 nan 0.000 0.581 49 V N 2.257 122.306 119.914 0.224 0.000 2.283 49 V HA -0.078 4.042 4.120 -0.000 0.000 0.239 49 V C 1.206 177.371 176.094 0.119 0.000 1.035 49 V CA 1.822 64.210 62.300 0.147 0.000 1.018 49 V CB -0.216 31.688 31.823 0.135 0.000 0.658 49 V HN 0.849 nan 8.190 nan 0.000 0.459 50 L N -3.325 117.956 121.223 0.097 0.000 1.240 50 L HA 0.425 4.765 4.340 -0.000 0.000 0.056 50 L C 0.695 177.574 176.870 0.014 0.000 1.516 50 L CA 1.270 56.141 54.840 0.053 0.000 1.123 50 L CB -0.294 41.794 42.059 0.050 0.000 2.272 50 L HN 0.153 nan 8.230 nan 0.000 0.440 51 A N -1.013 121.810 122.820 0.006 0.000 2.487 51 A HA 0.306 4.626 4.320 -0.000 0.000 0.192 51 A C 0.268 177.801 177.584 -0.084 0.000 1.709 51 A CA 0.021 52.033 52.037 -0.042 0.000 1.105 51 A CB -0.119 18.847 19.000 -0.056 0.000 1.081 51 A HN 0.045 nan 8.150 nan 0.000 0.445 52 K N 1.548 121.923 120.400 -0.042 0.000 2.715 52 K HA 0.488 4.808 4.320 -0.000 0.000 0.248 52 K C 0.655 177.188 176.600 -0.112 0.000 1.276 52 K CA 0.720 56.942 56.287 -0.108 0.000 1.209 52 K CB -0.121 32.463 32.500 0.141 0.000 1.509 52 K HN 0.451 nan 8.250 nan 0.000 0.261 53 A N 1.300 124.020 122.820 -0.167 0.000 2.631 53 A HA 0.050 4.370 4.320 -0.000 0.000 0.294 53 A C 1.137 178.623 177.584 -0.164 0.000 1.156 53 A CA -0.459 51.527 52.037 -0.085 0.000 0.963 53 A CB 0.046 19.035 19.000 -0.020 0.000 1.202 53 A HN 0.442 nan 8.150 nan 0.000 0.523 54 E N -0.499 119.467 120.200 -0.390 0.000 2.201 54 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 54 E C 1.355 177.823 176.600 -0.220 0.000 0.957 54 E CA 0.291 56.465 56.400 -0.377 0.000 0.858 54 E CB -0.626 28.720 29.700 -0.591 0.000 0.816 54 E HN 0.749 nan 8.360 nan 0.000 0.475 55 W N 2.930 124.237 121.300 0.011 0.000 2.329 55 W HA 0.042 4.702 4.660 -0.000 0.000 0.324 55 W C 1.460 177.982 176.519 0.006 0.000 1.222 55 W CA 0.446 57.795 57.345 0.007 0.000 1.270 55 W CB -0.540 28.925 29.460 0.008 0.000 1.167 55 W HN -0.015 nan 8.180 nan 0.000 0.467 56 A N 1.087 124.054 122.820 0.244 0.000 2.515 56 A HA 0.338 4.658 4.320 -0.000 0.000 0.263 56 A C 0.774 178.402 177.584 0.074 0.000 1.096 56 A CA 0.655 52.773 52.037 0.136 0.000 0.769 56 A CB 0.108 19.183 19.000 0.124 0.000 1.040 56 A HN 0.420 nan 8.150 nan 0.000 0.505 57 R N 0.882 121.418 120.500 0.060 0.000 2.305 57 R HA -0.042 4.298 4.340 -0.000 0.000 0.040 57 R C 1.331 177.648 176.300 0.027 0.000 0.818 57 R CA 1.071 57.192 56.100 0.034 0.000 3.145 57 R CB -0.799 29.515 30.300 0.023 0.000 1.118 57 R HN 0.806 nan 8.270 nan 0.000 0.538 58 M N 0.733 120.354 119.600 0.034 0.000 2.686 58 M HA 0.240 4.720 4.480 -0.000 0.000 0.246 58 M C 0.635 176.927 176.300 -0.014 0.000 1.096 58 M CA 1.330 56.638 55.300 0.013 0.000 1.076 58 M CB 0.218 32.833 32.600 0.025 0.000 1.504 58 M HN -0.116 nan 8.290 nan 0.000 0.524 59 K N 0.513 120.913 120.400 -0.001 0.000 2.186 59 K HA 0.325 4.645 4.320 -0.000 0.000 0.202 59 K C 0.050 176.625 176.600 -0.043 0.000 1.052 59 K CA 0.459 56.732 56.287 -0.025 0.000 0.965 59 K CB 0.145 32.654 32.500 0.016 0.000 0.746 59 K HN 0.425 nan 8.250 nan 0.000 0.457 60 L N -0.830 120.391 121.223 -0.004 0.000 2.940 60 L HA 0.285 4.625 4.340 -0.000 0.000 0.247 60 L C -1.537 175.349 176.870 0.028 0.000 0.970 60 L CA 0.000 54.851 54.840 0.017 0.000 1.003 60 L CB 1.843 43.936 42.059 0.058 0.000 1.552 60 L HN 0.080 nan 8.230 nan 0.000 0.432 61 M N 5.965 125.583 119.600 0.030 0.000 5.965 61 M HA 0.354 4.834 4.480 -0.000 0.000 0.700 61 M C -2.417 173.899 176.300 0.026 0.000 2.500 61 M CA 0.090 55.406 55.300 0.026 0.000 0.162 61 M CB 0.158 32.769 32.600 0.018 0.000 1.638 61 M HN 0.509 nan 8.290 nan 0.000 0.745 62 L N 1.065 122.309 121.223 0.035 0.000 2.666 62 L HA 0.477 4.817 4.340 -0.000 0.000 0.259 62 L C -2.232 174.662 176.870 0.041 0.000 0.919 62 L CA -0.969 53.891 54.840 0.033 0.000 0.927 62 L CB 2.243 44.321 42.059 0.032 0.000 1.423 62 L HN 0.175 nan 8.230 nan 0.000 0.426 63 P HA -0.192 nan 4.420 nan 0.000 0.105 63 P C -0.627 176.696 177.300 0.040 0.000 0.856 63 P CA 0.749 63.868 63.100 0.031 0.000 1.007 63 P CB -0.298 31.419 31.700 0.028 0.000 1.630 64 R N 0.000 120.523 120.500 0.038 0.000 2.786 64 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 64 R CA 0.000 56.126 56.100 0.044 0.000 0.921 64 R CB 0.000 30.325 30.300 0.041 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535