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 1vow_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 2.285 122.689 120.400 0.008 0.000 2.588 3 K HA 0.448 4.768 4.320 0.000 0.000 0.250 3 K C 0.192 176.789 176.600 -0.005 0.000 0.972 3 K CA -0.698 55.590 56.287 0.001 0.000 0.821 3 K CB 1.570 34.073 32.500 0.004 0.000 1.249 3 K HN 0.227 nan 8.250 nan 0.000 0.442 4 M N 2.062 121.647 119.600 -0.025 0.000 2.287 4 M HA 0.080 4.560 4.480 0.000 0.000 0.266 4 M C -0.635 175.583 176.300 -0.137 0.000 1.079 4 M CA 1.550 56.821 55.300 -0.048 0.000 1.146 4 M CB -0.713 31.856 32.600 -0.052 0.000 1.374 4 M HN 0.700 nan 8.290 nan 0.000 0.435 5 K N 1.257 121.564 120.400 -0.154 0.000 6.402 5 K HA -0.100 4.220 4.320 0.000 0.000 0.650 5 K C -0.401 175.876 176.600 -0.539 0.000 1.670 5 K CA 0.447 56.584 56.287 -0.251 0.000 1.619 5 K CB -2.190 30.209 32.500 -0.169 0.000 1.825 5 K HN 0.277 nan 8.250 nan 0.000 0.338 6 T N 4.562 118.938 114.554 -0.296 0.000 2.825 6 T HA -0.004 4.346 4.350 0.000 0.000 0.270 6 T C 0.154 174.720 174.700 -0.225 0.000 0.919 6 T CA -0.326 61.627 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 4.576 123.653 119.070 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 -0.181 55.872 56.048 0.008 0.000 1.479 7 H CB 0.724 30.491 29.762 0.008 0.000 1.486 7 H HN 0.562 nan 8.280 nan 0.000 0.493 8 K N 1.298 121.755 120.400 0.094 0.000 2.811 8 K HA -0.019 4.301 4.320 0.000 0.000 0.263 8 K C 0.604 177.215 176.600 0.018 0.000 2.884 8 K CA 0.033 56.344 56.287 0.039 0.000 1.529 8 K CB -0.150 32.359 32.500 0.015 0.000 3.111 8 K HN 0.290 nan 8.250 nan 0.000 0.335 9 M N 1.696 121.302 119.600 0.010 0.000 2.854 9 M HA 0.292 4.772 4.480 0.000 0.000 0.251 9 M C 0.875 177.197 176.300 0.036 0.000 1.301 9 M CA 0.306 55.609 55.300 0.006 0.000 1.059 9 M CB -0.254 32.348 32.600 0.004 0.000 1.419 9 M HN 0.319 nan 8.290 nan 0.000 0.467 10 A N -0.862 121.995 122.820 0.062 0.000 2.456 10 A HA 0.275 4.595 4.320 0.000 0.000 0.237 10 A C 1.104 178.750 177.584 0.104 0.000 1.217 10 A CA 0.141 52.239 52.037 0.102 0.000 0.962 10 A CB 0.674 19.791 19.000 0.195 0.000 1.079 10 A HN 0.255 nan 8.150 nan 0.000 0.536 11 K N -0.419 120.026 120.400 0.075 0.000 2.580 11 K HA 0.671 4.991 4.320 0.000 0.000 0.287 11 K C 0.786 177.428 176.600 0.071 0.000 1.005 11 K CA -0.535 55.791 56.287 0.065 0.000 1.200 11 K CB 0.089 32.610 32.500 0.035 0.000 1.568 11 K HN 0.301 nan 8.250 nan 0.000 0.685 12 R N -0.684 119.858 120.500 0.069 0.000 3.895 12 R HA -0.274 4.066 4.340 0.000 0.000 0.431 12 R C -0.483 176.057 176.300 0.399 0.000 0.241 12 R CA 1.691 57.871 56.100 0.133 0.000 1.369 12 R CB -1.303 28.896 30.300 -0.168 0.000 1.017 12 R HN 0.743 nan 8.270 nan 0.000 0.556 13 R N 1.436 122.213 120.500 0.463 0.000 2.254 13 R HA 0.469 4.809 4.340 0.000 0.000 0.318 13 R C 0.585 176.995 176.300 0.185 0.000 1.031 13 R CA -0.200 56.092 56.100 0.319 0.000 0.905 13 R CB 0.687 31.192 30.300 0.342 0.000 1.050 13 R HN 0.521 nan 8.270 nan 0.000 0.456 14 I N -0.298 120.352 120.570 0.133 0.000 5.139 14 I HA 0.104 4.274 4.170 0.000 0.000 0.334 14 I C -0.137 176.026 176.117 0.077 0.000 1.217 14 I CA -0.050 61.309 61.300 0.098 0.000 1.448 14 I CB -0.435 37.620 38.000 0.091 0.000 1.538 14 I HN 0.541 nan 8.210 nan 0.000 0.527 15 K N 2.196 122.639 120.400 0.072 0.000 2.561 15 K HA 0.003 4.323 4.320 0.000 0.000 0.280 15 K C -0.153 176.477 176.600 0.051 0.000 0.975 15 K CA 0.370 56.689 56.287 0.055 0.000 1.024 15 K CB 0.937 33.466 32.500 0.048 0.000 0.883 15 K HN 0.057 nan 8.250 nan 0.000 0.496 16 I N 1.627 122.220 120.570 0.038 0.000 2.664 16 I HA 0.069 4.239 4.170 0.000 0.000 0.308 16 I C 1.116 177.247 176.117 0.023 0.000 0.984 16 I CA 0.408 61.725 61.300 0.028 0.000 1.213 16 I CB 1.574 39.586 38.000 0.019 0.000 1.379 16 I HN 0.656 nan 8.210 nan 0.000 0.501 17 T N 2.914 117.476 114.554 0.013 0.000 3.523 17 T HA 0.519 4.869 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 0.430 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 -0.430 108.363 108.800 -0.012 0.000 4.259 18 G HA2 0.048 4.008 3.960 0.000 0.000 0.131 18 G HA3 0.048 4.008 3.960 0.000 0.000 0.131 18 G C 0.580 175.467 174.900 -0.021 0.000 2.033 18 G CA 0.711 45.803 45.100 -0.013 0.000 0.934 18 G HN 0.517 nan 8.290 nan 0.000 0.285 19 T N 0.299 114.838 114.554 -0.026 0.000 3.460 19 T HA 0.574 4.924 4.350 0.000 0.000 0.304 19 T C 0.877 175.552 174.700 -0.041 0.000 0.991 19 T CA 1.226 63.307 62.100 -0.030 0.000 0.975 19 T CB -0.221 68.633 68.868 -0.024 0.000 1.196 19 T HN 1.002 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 0.545 4.505 3.960 0.000 0.000 0.202 20 G HA3 0.545 4.505 3.960 0.000 0.000 0.202 20 G C -0.748 174.089 174.900 -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 -0.480 119.830 120.400 -0.149 0.000 2.435 21 K HA 0.679 4.999 4.320 0.000 0.000 0.251 21 K C -1.061 175.426 176.600 -0.188 0.000 0.954 21 K CA -0.609 55.552 56.287 -0.210 0.000 0.820 21 K CB 2.178 34.463 32.500 -0.357 0.000 1.292 21 K HN 0.272 nan 8.250 nan 0.000 0.436 22 V N 3.723 123.551 119.914 -0.144 0.000 2.863 22 V HA 0.442 4.562 4.120 0.000 0.000 0.307 22 V C -0.106 176.016 176.094 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 33.172 31.823 -0.006 0.000 1.049 22 V HN 0.863 nan 8.190 nan 0.000 0.471 23 M N 3.664 123.387 119.600 0.205 0.000 2.154 23 M HA 0.750 5.230 4.480 0.000 0.000 0.251 23 M C 0.246 176.736 176.300 0.317 0.000 1.200 23 M CA 1.063 56.627 55.300 0.439 0.000 0.967 23 M CB 0.995 33.750 32.600 0.258 0.000 1.362 23 M HN 0.911 nan 8.290 nan 0.000 0.522 24 A N -1.178 121.771 122.820 0.215 0.000 4.616 24 A HA 0.836 5.156 4.320 0.000 0.000 0.148 24 A C -1.843 175.817 177.584 0.126 0.000 0.866 24 A CA -0.451 51.698 52.037 0.187 0.000 1.392 24 A CB 0.622 19.745 19.000 0.204 0.000 2.279 24 A HN 0.539 nan 8.150 nan 0.000 1.006 25 F N -1.062 118.882 119.950 -0.010 0.000 2.654 25 F HA 0.506 5.033 4.527 0.000 0.000 0.314 25 F C 0.450 176.227 175.800 -0.038 0.000 1.116 25 F CA -0.352 57.626 58.000 -0.038 0.000 1.017 25 F CB 2.470 41.465 39.000 -0.007 0.000 1.285 25 F HN 0.608 nan 8.300 nan 0.000 0.448 26 K N 1.634 122.087 120.400 0.088 0.000 2.141 26 K HA 0.223 4.543 4.320 0.000 0.000 0.202 26 K C 0.083 176.750 176.600 0.112 0.000 1.045 26 K CA 1.310 57.632 56.287 0.058 0.000 0.971 26 K CB 0.117 32.600 32.500 -0.027 0.000 0.795 26 K HN 0.597 nan 8.250 nan 0.000 0.459 27 S N -1.054 114.740 115.700 0.157 0.000 3.209 27 S HA -0.094 4.376 4.470 0.000 0.000 0.787 27 S C 0.453 175.093 174.600 0.065 0.000 0.904 27 S CA 0.313 58.590 58.200 0.129 0.000 1.341 27 S CB -1.172 62.098 63.200 0.116 0.000 1.100 27 S HN 0.615 nan 8.310 nan 0.000 0.534 28 G N 4.107 112.934 108.800 0.045 0.000 3.199 28 G HA2 0.475 4.435 3.960 0.000 0.000 0.184 28 G HA3 0.475 4.435 3.960 0.000 0.000 0.184 28 G C 0.730 175.650 174.900 0.034 0.000 1.974 28 G CA 0.541 45.660 45.100 0.031 0.000 0.885 28 G HN 0.692 nan 8.290 nan 0.000 0.575 29 K N -0.289 120.130 120.400 0.031 0.000 2.556 29 K HA 0.179 4.499 4.320 0.000 0.000 0.201 29 K C 1.231 177.864 176.600 0.056 0.000 1.423 29 K CA 0.368 56.685 56.287 0.051 0.000 1.010 29 K CB 0.317 32.846 32.500 0.050 0.000 1.409 29 K HN 0.747 nan 8.250 nan 0.000 0.538 30 R N 0.508 121.017 120.500 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 1.499 57.584 56.100 -0.026 0.000 1.893 30 R CB -1.528 28.690 30.300 -0.135 0.000 0.853 30 R HN 0.365 nan 8.270 nan 0.000 0.626 31 H N -0.470 118.605 119.070 0.007 0.000 1.452 31 H HA -0.157 4.399 4.556 0.000 0.000 0.090 31 H C 0.014 175.344 175.328 0.004 0.000 0.629 31 H CA 1.661 57.712 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 1.941 121.849 119.800 0.180 0.000 2.185 32 Q HA 0.253 4.593 4.340 0.000 0.000 0.225 32 Q C 0.639 176.671 176.000 0.054 0.000 0.983 32 Q CA 0.090 55.942 55.803 0.081 0.000 0.950 32 Q CB 1.116 29.881 28.738 0.045 0.000 1.176 32 Q HN 0.870 nan 8.270 nan 0.000 0.510 33 N N -1.104 117.616 118.700 0.034 0.000 2.765 33 N HA -0.205 4.535 4.740 0.000 0.000 0.248 33 N C -0.805 174.720 175.510 0.024 0.000 1.063 33 N CA 0.725 53.789 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 -1.998 112.574 114.554 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 0.182 62.296 62.100 0.024 0.000 1.156 34 T CB 0.866 69.749 68.868 0.024 0.000 0.916 34 T HN 0.316 nan 8.240 nan 0.000 0.601 35 G N 2.840 111.648 108.800 0.013 0.000 3.146 35 G HA2 0.324 4.285 3.960 0.000 0.000 0.238 35 G HA3 0.324 4.285 3.960 0.000 0.000 0.238 35 G C 0.255 175.159 174.900 0.008 0.000 1.022 35 G CA -0.722 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 -0.195 120.211 120.400 0.009 0.000 2.307 36 K HA 0.858 5.178 4.320 0.000 0.000 0.239 36 K C 0.042 176.646 176.600 0.007 0.000 1.083 36 K CA -0.907 55.384 56.287 0.007 0.000 0.913 36 K CB 0.220 32.724 32.500 0.008 0.000 1.322 36 K HN 0.036 nan 8.250 nan 0.000 0.514 37 S N -2.133 113.571 115.700 0.006 0.000 3.349 37 S HA 0.254 4.724 4.470 0.000 0.000 0.854 37 S C -0.089 174.513 174.600 0.002 0.000 1.140 37 S CA 0.462 58.665 58.200 0.005 0.000 1.044 37 S CB -0.882 62.322 63.200 0.006 0.000 0.716 37 S HN 1.474 nan 8.310 nan 0.000 0.271 38 G N 0.512 109.313 108.800 0.001 0.000 4.002 38 G HA2 0.542 4.502 3.960 0.000 0.000 0.280 38 G HA3 0.542 4.502 3.960 0.000 0.000 0.280 38 G C -0.586 174.312 174.900 -0.003 0.000 3.418 38 G CA 0.603 45.702 45.100 -0.001 0.000 0.589 38 G HN 0.744 nan 8.290 nan 0.000 0.283 39 D N 0.337 120.734 120.400 -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 0.186 54.182 54.000 -0.006 0.000 1.309 39 D CB -0.190 40.608 40.800 -0.003 0.000 2.149 39 D HN 0.217 nan 8.370 nan 0.000 0.379 40 E N 0.654 120.849 120.200 -0.009 0.000 2.427 40 E HA -0.027 4.323 4.350 0.000 0.000 0.196 40 E C 1.860 178.450 176.600 -0.017 0.000 1.028 40 E CA 0.198 56.590 56.400 -0.013 0.000 0.864 40 E CB 0.077 29.774 29.700 -0.005 0.000 0.813 40 E HN 0.371 nan 8.360 nan 0.000 0.514 41 I N 0.967 121.530 120.570 -0.013 0.000 2.454 41 I HA -0.174 3.996 4.170 0.000 0.000 0.254 41 I C 1.034 177.139 176.117 -0.020 0.000 1.156 41 I CA 1.196 62.487 61.300 -0.014 0.000 1.433 41 I CB -0.146 37.849 38.000 -0.009 0.000 1.082 41 I HN 0.116 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 0.676 176.950 176.300 -0.043 0.000 0.935 42 R CA 0.332 56.414 56.100 -0.029 0.000 1.080 42 R CB 0.334 30.620 30.300 -0.023 0.000 1.155 42 R HN 0.325 nan 8.270 nan 0.000 0.531 43 G N 1.054 109.827 108.800 -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 44.889 45.100 -0.066 0.000 1.008 43 G HN -0.137 nan 8.290 nan 0.000 0.515 44 K N 1.008 121.347 120.400 -0.101 0.000 2.553 44 K HA 0.646 4.966 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 -0.010 56.211 56.287 -0.110 0.000 0.800 44 K CB 1.829 34.305 32.500 -0.041 0.000 1.243 44 K HN 0.579 nan 8.250 nan 0.000 0.435 45 G N 3.852 112.435 108.800 -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 -0.927 173.377 174.900 -0.994 0.000 0.833 45 G CA -0.342 44.403 45.100 -0.592 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 -0.664 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 -0.628 0.000 1.232 46 K CA 0.058 55.994 56.287 -0.586 0.000 1.210 46 K CB 0.330 32.606 32.500 -0.372 0.000 1.284 46 K HN 0.799 nan 8.250 nan 0.000 0.448 47 G N 2.120 110.640 108.800 -0.467 0.000 2.230 47 G HA2 0.030 3.990 3.960 0.000 0.000 0.282 47 G HA3 0.030 3.990 3.960 0.000 0.000 0.282 47 G C -0.344 174.439 174.900 -0.194 0.000 0.999 47 G CA -0.329 44.559 45.100 -0.354 0.000 1.326 47 G HN 0.269 nan 8.290 nan 0.000 0.397 48 F N 1.852 121.799 119.950 -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 -0.421 57.585 58.000 0.010 0.000 1.300 48 F CB 0.255 39.253 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 -0.077 4.043 4.120 0.000 0.000 0.239 49 V C 1.203 177.369 176.094 0.119 0.000 1.035 49 V CA 1.816 64.204 62.300 0.147 0.000 1.018 49 V CB -0.213 31.691 31.823 0.135 0.000 0.658 49 V HN 0.849 nan 8.190 nan 0.000 0.459 50 L N -3.323 117.959 121.223 0.097 0.000 1.240 50 L HA 0.426 4.766 4.340 0.000 0.000 0.056 50 L C 0.697 177.575 176.870 0.014 0.000 1.516 50 L CA 1.270 56.142 54.840 0.053 0.000 1.123 50 L CB -0.290 41.799 42.059 0.050 0.000 2.272 50 L HN 0.153 nan 8.230 nan 0.000 0.440 51 A N -1.016 121.807 122.820 0.006 0.000 2.487 51 A HA 0.305 4.625 4.320 0.000 0.000 0.192 51 A C 0.269 177.802 177.584 -0.084 0.000 1.709 51 A CA 0.021 52.033 52.037 -0.042 0.000 1.105 51 A CB -0.118 18.848 19.000 -0.056 0.000 1.081 51 A HN 0.045 nan 8.150 nan 0.000 0.445 52 K N 1.551 121.926 120.400 -0.042 0.000 2.715 52 K HA 0.487 4.807 4.320 0.000 0.000 0.248 52 K C 0.653 177.186 176.600 -0.112 0.000 1.276 52 K CA 0.720 56.943 56.287 -0.108 0.000 1.209 52 K CB -0.124 32.461 32.500 0.141 0.000 1.509 52 K HN 0.451 nan 8.250 nan 0.000 0.261 53 A N 1.305 124.024 122.820 -0.168 0.000 2.631 53 A HA 0.050 4.370 4.320 0.000 0.000 0.294 53 A C 1.132 178.618 177.584 -0.164 0.000 1.156 53 A CA -0.460 51.526 52.037 -0.085 0.000 0.963 53 A CB 0.047 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 -0.511 119.455 120.200 -0.391 0.000 2.201 54 E HA -0.109 4.241 4.350 0.000 0.000 0.193 54 E C 1.352 177.820 176.600 -0.220 0.000 0.957 54 E CA 0.283 56.457 56.400 -0.377 0.000 0.858 54 E CB -0.623 28.722 29.700 -0.592 0.000 0.816 54 E HN 0.748 nan 8.360 nan 0.000 0.475 55 W N 2.931 124.238 121.300 0.011 0.000 2.329 55 W HA 0.044 4.704 4.660 0.000 0.000 0.324 55 W C 1.458 177.980 176.519 0.006 0.000 1.222 55 W CA 0.448 57.797 57.345 0.007 0.000 1.270 55 W CB -0.532 28.933 29.460 0.008 0.000 1.167 55 W HN -0.015 nan 8.180 nan 0.000 0.467 56 A N 1.085 124.051 122.820 0.244 0.000 2.515 56 A HA 0.339 4.659 4.320 0.000 0.000 0.263 56 A C 0.772 178.400 177.584 0.074 0.000 1.096 56 A CA 0.652 52.771 52.037 0.136 0.000 0.769 56 A CB 0.109 19.183 19.000 0.124 0.000 1.040 56 A HN 0.419 nan 8.150 nan 0.000 0.505 57 R N 0.883 121.419 120.500 0.060 0.000 2.305 57 R HA -0.042 4.298 4.340 0.000 0.000 0.040 57 R C 1.331 177.647 176.300 0.027 0.000 0.818 57 R CA 1.072 57.192 56.100 0.034 0.000 3.145 57 R CB -0.798 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 0.738 120.358 119.600 0.034 0.000 2.686 58 M HA 0.240 4.720 4.480 0.000 0.000 0.246 58 M C 0.633 176.925 176.300 -0.014 0.000 1.096 58 M CA 1.328 56.636 55.300 0.013 0.000 1.076 58 M CB 0.219 32.834 32.600 0.025 0.000 1.504 58 M HN -0.116 nan 8.290 nan 0.000 0.524 59 K N 0.513 120.912 120.400 -0.001 0.000 2.186 59 K HA 0.326 4.646 4.320 0.000 0.000 0.202 59 K C 0.049 176.624 176.600 -0.042 0.000 1.052 59 K CA 0.459 56.731 56.287 -0.024 0.000 0.965 59 K CB 0.147 32.657 32.500 0.016 0.000 0.746 59 K HN 0.425 nan 8.250 nan 0.000 0.457 60 L N -0.829 120.392 121.223 -0.004 0.000 2.940 60 L HA 0.284 4.624 4.340 0.000 0.000 0.247 60 L C -1.534 175.353 176.870 0.028 0.000 0.970 60 L CA 0.001 54.852 54.840 0.017 0.000 1.003 60 L CB 1.842 43.935 42.059 0.058 0.000 1.552 60 L HN 0.080 nan 8.230 nan 0.000 0.432 61 M N 5.962 125.580 119.600 0.030 0.000 5.965 61 M HA 0.355 4.835 4.480 0.000 0.000 0.700 61 M C -2.415 173.901 176.300 0.026 0.000 2.500 61 M CA 0.091 55.407 55.300 0.026 0.000 0.162 61 M CB 0.160 32.771 32.600 0.018 0.000 1.638 61 M HN 0.509 nan 8.290 nan 0.000 0.745 62 L N 1.059 122.303 121.223 0.035 0.000 2.666 62 L HA 0.476 4.816 4.340 0.000 0.000 0.259 62 L C -2.233 174.662 176.870 0.041 0.000 0.919 62 L CA -0.967 53.892 54.840 0.033 0.000 0.927 62 L CB 2.240 44.318 42.059 0.032 0.000 1.423 62 L HN 0.173 nan 8.230 nan 0.000 0.426 63 P HA -0.192 nan 4.420 nan 0.000 0.105 63 P C -0.632 176.692 177.300 0.040 0.000 0.856 63 P CA 0.750 63.869 63.100 0.031 0.000 1.007 63 P CB -0.298 31.418 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