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 2xg2_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPYE 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 0.000 177.295 177.300 -0.009 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 2 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 3 K N 3.330 123.724 120.400 -0.011 0.000 6.074 3 K HA -0.093 4.227 4.320 -0.000 0.000 0.850 3 K C -0.487 176.104 176.600 -0.016 0.000 2.043 3 K CA 0.122 56.399 56.287 -0.016 0.000 1.609 3 K CB -0.291 32.198 32.500 -0.018 0.000 2.376 3 K HN 0.514 nan 8.250 nan 0.000 0.262 4 M N 3.718 123.307 119.600 -0.018 0.000 2.245 4 M HA 0.102 4.582 4.480 -0.000 0.000 0.330 4 M C 0.529 176.819 176.300 -0.016 0.000 1.098 4 M CA 0.644 55.936 55.300 -0.013 0.000 1.172 4 M CB 0.374 32.967 32.600 -0.012 0.000 1.467 4 M HN 0.325 nan 8.290 nan 0.000 0.454 5 K N 1.296 121.691 120.400 -0.007 0.000 2.159 5 K HA 0.322 4.642 4.320 -0.000 0.000 0.266 5 K C -0.079 176.522 176.600 0.002 0.000 0.975 5 K CA -0.548 55.732 56.287 -0.011 0.000 0.865 5 K CB 1.402 33.894 32.500 -0.014 0.000 1.087 5 K HN 0.720 nan 8.250 nan 0.000 0.446 6 T N -0.929 113.622 114.554 -0.005 0.000 2.918 6 T HA -0.005 4.345 4.350 -0.000 0.000 0.302 6 T C 0.244 174.968 174.700 0.040 0.000 1.045 6 T CA -0.493 61.617 62.100 0.017 0.000 1.114 6 T CB 0.622 69.490 68.868 0.001 0.000 0.965 6 T HN 0.475 nan 8.240 nan 0.000 0.540 7 H N 2.548 121.611 119.070 -0.013 0.000 2.911 7 H HA 0.207 4.763 4.556 -0.000 0.000 0.273 7 H C 0.611 175.936 175.328 -0.005 0.000 1.157 7 H CA -0.480 55.564 56.048 -0.008 0.000 1.402 7 H CB 0.871 30.630 29.762 -0.005 0.000 1.463 7 H HN 0.622 nan 8.280 nan 0.000 0.475 8 K N 3.102 123.409 120.400 -0.155 0.000 2.063 8 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 8 K C 2.236 178.832 176.600 -0.007 0.000 1.048 8 K CA 1.251 57.493 56.287 -0.074 0.000 0.928 8 K CB -0.588 31.852 32.500 -0.100 0.000 0.713 8 K HN 0.803 nan 8.250 nan 0.000 0.442 9 G N 0.095 108.855 108.800 -0.068 0.000 2.475 9 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 9 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 9 G C 1.565 176.610 174.900 0.242 0.000 1.125 9 G CA 1.279 46.461 45.100 0.137 0.000 0.755 9 G HN 0.412 nan 8.290 nan 0.000 0.565 10 A N 0.333 123.380 122.820 0.379 0.000 1.878 10 A HA 0.188 4.508 4.320 -0.000 0.000 0.213 10 A C 2.174 179.816 177.584 0.097 0.000 1.192 10 A CA 1.775 53.906 52.037 0.156 0.000 0.619 10 A CB -0.363 18.682 19.000 0.077 0.000 0.837 10 A HN 0.328 nan 8.150 nan 0.000 0.446 11 K N 0.357 120.815 120.400 0.097 0.000 2.113 11 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 11 K C 1.434 178.061 176.600 0.046 0.000 1.047 11 K CA 1.671 57.991 56.287 0.056 0.000 0.928 11 K CB -0.162 32.362 32.500 0.041 0.000 0.716 11 K HN 0.398 nan 8.250 nan 0.000 0.446 12 K N 0.114 120.544 120.400 0.049 0.000 2.555 12 K HA -0.095 4.225 4.320 -0.000 0.000 0.193 12 K C 1.240 177.864 176.600 0.040 0.000 1.032 12 K CA 0.826 57.135 56.287 0.038 0.000 1.004 12 K CB 0.127 32.646 32.500 0.031 0.000 0.804 12 K HN 0.339 nan 8.250 nan 0.000 0.496 13 R N -1.839 118.689 120.500 0.045 0.000 2.504 13 R HA 0.207 4.547 4.340 -0.000 0.000 0.341 13 R C -0.202 176.121 176.300 0.038 0.000 0.905 13 R CA -0.281 55.843 56.100 0.041 0.000 1.133 13 R CB 0.584 30.910 30.300 0.043 0.000 1.704 13 R HN -0.077 nan 8.270 nan 0.000 0.503 14 V N 0.639 120.576 119.914 0.038 0.000 3.181 14 V HA 0.587 4.707 4.120 -0.000 0.000 0.308 14 V C -1.727 174.388 176.094 0.034 0.000 1.214 14 V CA -0.881 61.440 62.300 0.035 0.000 1.053 14 V CB 2.778 34.618 31.823 0.028 0.000 1.069 14 V HN 0.245 nan 8.190 nan 0.000 0.441 15 K N 2.229 122.648 120.400 0.033 0.000 2.523 15 K HA 0.601 4.921 4.320 -0.000 0.000 0.257 15 K C -1.530 175.083 176.600 0.022 0.000 0.932 15 K CA -0.693 55.613 56.287 0.030 0.000 0.812 15 K CB 1.870 34.391 32.500 0.035 0.000 1.326 15 K HN 0.636 nan 8.250 nan 0.000 0.433 16 I N 0.848 121.428 120.570 0.017 0.000 2.365 16 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 16 I C 0.835 176.955 176.117 0.005 0.000 1.004 16 I CA -0.271 61.030 61.300 0.002 0.000 1.311 16 I CB 1.182 39.188 38.000 0.011 0.000 1.401 16 I HN 0.726 nan 8.210 nan 0.000 0.491 17 T N 2.824 117.371 114.554 -0.012 0.000 3.976 17 T HA 0.506 4.856 4.350 -0.000 0.000 0.393 17 T C 1.129 175.827 174.700 -0.003 0.000 1.208 17 T CA 0.312 62.413 62.100 0.003 0.000 0.970 17 T CB -0.205 68.662 68.868 -0.001 0.000 1.759 17 T HN 0.796 nan 8.240 nan 0.000 0.527 18 A N -0.241 122.577 122.820 -0.003 0.000 1.993 18 A HA 0.338 4.658 4.320 -0.000 0.000 0.207 18 A C 2.365 179.935 177.584 -0.024 0.000 1.224 18 A CA 0.579 52.611 52.037 -0.009 0.000 0.749 18 A CB -0.499 18.500 19.000 -0.000 0.000 0.884 18 A HN 0.662 nan 8.150 nan 0.000 0.467 19 S N -0.349 115.335 115.700 -0.027 0.000 2.607 19 S HA 0.334 4.804 4.470 -0.000 0.000 0.224 19 S C 1.136 175.698 174.600 -0.063 0.000 0.969 19 S CA 0.690 58.866 58.200 -0.039 0.000 0.927 19 S CB -0.187 62.992 63.200 -0.035 0.000 0.772 19 S HN 1.683 nan 8.310 nan 0.000 0.533 20 G N 2.136 110.898 108.800 -0.064 0.000 2.401 20 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.283 20 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.283 20 G C -0.507 174.318 174.900 -0.126 0.000 1.117 20 G CA -0.413 44.644 45.100 -0.071 0.000 1.051 20 G HN 0.430 nan 8.290 nan 0.000 0.510 21 K N -0.412 119.886 120.400 -0.170 0.000 2.259 21 K HA 0.646 4.966 4.320 -0.000 0.000 0.252 21 K C 0.020 176.476 176.600 -0.241 0.000 0.936 21 K CA -1.021 55.064 56.287 -0.337 0.000 0.810 21 K CB 2.891 35.037 32.500 -0.590 0.000 1.143 21 K HN 0.057 nan 8.250 nan 0.000 0.427 22 V N 3.173 122.940 119.914 -0.245 0.000 2.432 22 V HA 0.244 4.364 4.120 -0.000 0.000 0.275 22 V C -0.419 175.653 176.094 -0.036 0.000 1.043 22 V CA -0.637 61.602 62.300 -0.101 0.000 0.925 22 V CB 1.342 33.125 31.823 -0.068 0.000 0.985 22 V HN 0.449 nan 8.190 nan 0.000 0.466 23 V N 4.149 124.095 119.914 0.052 0.000 2.483 23 V HA 0.919 5.038 4.120 -0.000 0.000 0.297 23 V C 0.116 176.271 176.094 0.101 0.000 1.027 23 V CA -0.394 62.000 62.300 0.157 0.000 0.855 23 V CB 1.310 33.248 31.823 0.191 0.000 0.995 23 V HN 1.003 nan 8.190 nan 0.000 0.424 24 A N 5.108 127.989 122.820 0.101 0.000 2.486 24 A HA 0.961 5.281 4.320 -0.000 0.000 0.289 24 A C -0.374 177.243 177.584 0.055 0.000 1.176 24 A CA -0.904 51.172 52.037 0.065 0.000 0.757 24 A CB 1.632 20.663 19.000 0.052 0.000 1.337 24 A HN 0.616 nan 8.150 nan 0.000 0.423 25 M N 0.706 120.330 119.600 0.039 0.000 2.113 25 M HA 0.238 4.718 4.480 -0.000 0.000 0.288 25 M C 0.410 176.724 176.300 0.023 0.000 1.225 25 M CA 0.250 55.567 55.300 0.028 0.000 1.148 25 M CB -0.044 32.571 32.600 0.024 0.000 1.388 25 M HN 0.531 nan 8.290 nan 0.000 0.469 26 K N 1.353 121.761 120.400 0.013 0.000 2.143 26 K HA 0.289 4.609 4.320 -0.000 0.000 0.272 26 K C -0.331 176.272 176.600 0.006 0.000 1.001 26 K CA -0.093 56.198 56.287 0.007 0.000 0.915 26 K CB 0.913 33.411 32.500 -0.003 0.000 1.047 26 K HN 0.819 nan 8.250 nan 0.000 0.458 27 T N -1.767 112.790 114.554 0.005 0.000 2.907 27 T HA 0.611 4.961 4.350 -0.000 0.000 0.284 27 T C 0.821 175.514 174.700 -0.010 0.000 1.004 27 T CA 0.021 62.122 62.100 0.001 0.000 1.063 27 T CB 1.477 70.347 68.868 0.005 0.000 0.992 27 T HN 0.664 nan 8.240 nan 0.000 0.483 28 G N 1.605 110.391 108.800 -0.023 0.000 2.870 28 G HA2 0.055 4.015 3.960 -0.000 0.000 0.216 28 G HA3 0.055 4.015 3.960 -0.000 0.000 0.216 28 G C -0.343 174.527 174.900 -0.049 0.000 0.973 28 G CA -0.134 44.944 45.100 -0.036 0.000 0.807 28 G HN 1.079 nan 8.290 nan 0.000 0.573 29 K N -1.048 119.325 120.400 -0.046 0.000 2.543 29 K HA 0.873 5.193 4.320 -0.000 0.000 0.255 29 K C -0.074 176.520 176.600 -0.010 0.000 0.934 29 K CA -1.223 55.042 56.287 -0.038 0.000 0.810 29 K CB 2.001 34.493 32.500 -0.013 0.000 1.315 29 K HN -0.046 nan 8.250 nan 0.000 0.433 30 R N 1.717 122.226 120.500 0.014 0.000 2.394 30 R HA -0.062 4.278 4.340 -0.000 0.000 0.287 30 R C -0.414 176.089 176.300 0.338 0.000 0.512 30 R CA 0.941 57.125 56.100 0.140 0.000 0.991 30 R CB -2.076 28.323 30.300 0.165 0.000 1.426 30 R HN 1.188 nan 8.270 nan 0.000 0.544 31 H N -3.000 116.105 119.070 0.058 0.000 1.824 31 H HA -0.023 4.533 4.556 -0.000 0.000 0.117 31 H C 0.180 175.574 175.328 0.111 0.000 0.848 31 H CA -0.022 56.072 56.048 0.078 0.000 0.424 31 H CB -0.902 28.893 29.762 0.055 0.000 0.397 31 H HN 0.000 nan 8.280 nan 0.000 0.221 32 L N 1.741 122.901 121.223 -0.106 0.000 2.291 32 L HA 0.070 4.410 4.340 -0.000 0.000 0.214 32 L C 0.188 177.152 176.870 0.158 0.000 1.120 32 L CA 0.949 55.783 54.840 -0.010 0.000 0.799 32 L CB -1.080 40.949 42.059 -0.051 0.000 0.925 32 L HN 0.204 nan 8.230 nan 0.000 0.446 33 N N -0.525 118.246 118.700 0.117 0.000 2.482 33 N HA 0.160 4.900 4.740 -0.000 0.000 0.260 33 N C 0.463 176.136 175.510 0.272 0.000 1.236 33 N CA 0.070 53.187 53.050 0.111 0.000 0.938 33 N CB 0.397 38.918 38.487 0.056 0.000 1.128 33 N HN 0.351 nan 8.380 nan 0.000 0.448 34 W N -1.191 120.118 121.300 0.015 0.000 0.565 34 W HA 0.115 4.775 4.660 -0.000 0.000 0.134 34 W C -1.725 174.800 176.519 0.010 0.000 0.589 34 W CA 0.011 57.367 57.345 0.018 0.000 0.229 34 W CB 0.060 29.533 29.460 0.021 0.000 0.614 34 W HN 0.369 nan 8.180 nan 0.000 0.323 35 Q N 2.010 121.286 119.800 -0.873 0.000 3.501 35 Q HA 0.138 4.478 4.340 -0.000 0.000 0.150 35 Q C -1.569 173.833 176.000 -0.996 0.000 0.925 35 Q CA 0.121 55.307 55.803 -1.027 0.000 1.357 35 Q CB 0.295 28.257 28.738 -1.294 0.000 1.346 35 Q HN 0.485 nan 8.270 nan 0.000 0.647 36 K N 0.705 120.821 120.400 -0.474 0.000 2.443 36 K HA 0.491 4.811 4.320 -0.000 0.000 0.252 36 K C -0.004 176.471 176.600 -0.208 0.000 0.933 36 K CA -0.781 55.330 56.287 -0.294 0.000 0.792 36 K CB 1.756 34.164 32.500 -0.154 0.000 1.185 36 K HN 0.565 nan 8.250 nan 0.000 0.425 37 S N 0.854 116.455 115.700 -0.165 0.000 2.784 37 S HA -0.089 4.380 4.470 -0.000 0.000 0.322 37 S C 1.433 175.977 174.600 -0.094 0.000 1.234 37 S CA 0.008 58.138 58.200 -0.117 0.000 1.064 37 S CB 0.362 63.514 63.200 -0.082 0.000 0.787 37 S HN 0.889 nan 8.310 nan 0.000 0.506 38 G N 3.048 111.796 108.800 -0.088 0.000 2.581 38 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.223 38 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.223 38 G C 1.197 176.065 174.900 -0.053 0.000 1.094 38 G CA 1.117 46.177 45.100 -0.067 0.000 0.736 38 G HN 0.830 nan 8.290 nan 0.000 0.588 39 K N 0.467 120.837 120.400 -0.051 0.000 2.009 39 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 39 K C 2.258 178.835 176.600 -0.039 0.000 1.049 39 K CA 1.564 57.826 56.287 -0.041 0.000 0.929 39 K CB -0.254 32.224 32.500 -0.038 0.000 0.714 39 K HN 0.475 nan 8.250 nan 0.000 0.440 40 E N 0.838 121.012 120.200 -0.044 0.000 2.002 40 E HA -0.237 4.113 4.350 -0.000 0.000 0.205 40 E C 2.059 178.638 176.600 -0.036 0.000 1.020 40 E CA 2.021 58.398 56.400 -0.038 0.000 0.856 40 E CB -0.395 29.279 29.700 -0.043 0.000 0.788 40 E HN 0.352 nan 8.360 nan 0.000 0.477 41 I N 0.783 121.328 120.570 -0.041 0.000 2.358 41 I HA -0.362 3.808 4.170 -0.000 0.000 0.257 41 I C 2.692 178.792 176.117 -0.028 0.000 1.123 41 I CA 1.293 62.572 61.300 -0.034 0.000 1.393 41 I CB -0.557 37.418 38.000 -0.041 0.000 1.073 41 I HN 0.155 nan 8.210 nan 0.000 0.437 42 R N 1.325 121.807 120.500 -0.030 0.000 2.093 42 R HA -0.084 4.256 4.340 -0.000 0.000 0.224 42 R C 1.320 177.605 176.300 -0.024 0.000 1.101 42 R CA 0.790 56.874 56.100 -0.026 0.000 0.979 42 R CB 0.043 30.327 30.300 -0.027 0.000 0.877 42 R HN 0.438 nan 8.270 nan 0.000 0.441 43 Q N 1.133 120.917 119.800 -0.026 0.000 2.903 43 Q HA 0.018 4.358 4.340 -0.000 0.000 0.295 43 Q C -0.842 175.143 176.000 -0.024 0.000 1.157 43 Q CA 0.388 56.175 55.803 -0.027 0.000 0.930 43 Q CB 0.442 29.163 28.738 -0.029 0.000 1.571 43 Q HN -0.123 nan 8.270 nan 0.000 0.440 44 K N 0.547 120.935 120.400 -0.020 0.000 2.606 44 K HA 0.336 4.656 4.320 -0.000 0.000 0.196 44 K C -0.201 176.392 176.600 -0.012 0.000 1.048 44 K CA -0.207 56.071 56.287 -0.015 0.000 1.017 44 K CB 1.194 33.687 32.500 -0.011 0.000 1.413 44 K HN 0.329 nan 8.250 nan 0.000 0.568 45 G N 0.367 109.157 108.800 -0.016 0.000 3.212 45 G HA2 0.475 4.435 3.960 -0.000 0.000 0.188 45 G HA3 0.475 4.435 3.960 -0.000 0.000 0.188 45 G C -0.875 174.019 174.900 -0.010 0.000 1.254 45 G CA -0.638 44.454 45.100 -0.013 0.000 0.957 45 G HN 0.248 nan 8.290 nan 0.000 0.596 46 R N -0.097 120.396 120.500 -0.012 0.000 2.500 46 R HA 0.551 4.891 4.340 -0.000 0.000 0.275 46 R C 0.216 176.497 176.300 -0.031 0.000 1.051 46 R CA -0.279 55.823 56.100 0.003 0.000 1.088 46 R CB 1.266 31.586 30.300 0.033 0.000 1.063 46 R HN 0.658 nan 8.270 nan 0.000 0.511 47 K N -0.127 120.287 120.400 0.023 0.000 2.082 47 K HA 0.531 4.851 4.320 -0.000 0.000 0.242 47 K C -0.290 176.469 176.600 0.264 0.000 1.070 47 K CA -0.668 55.624 56.287 0.008 0.000 0.892 47 K CB 0.875 33.391 32.500 0.027 0.000 1.417 47 K HN 0.330 nan 8.250 nan 0.000 0.541 48 F N -0.791 119.160 119.950 0.000 0.000 1.996 48 F HA 0.352 4.879 4.527 -0.000 0.000 0.222 48 F C -0.174 175.626 175.800 -0.001 0.000 1.203 48 F CA 0.063 58.063 58.000 0.000 0.000 1.296 48 F CB 1.278 40.278 39.000 -0.000 0.000 1.782 48 F HN 0.390 nan 8.300 nan 0.000 0.334 49 V N 0.660 120.712 119.914 0.229 0.000 3.411 49 V HA -0.058 4.062 4.120 -0.000 0.000 0.490 49 V C -1.945 174.176 176.094 0.044 0.000 0.682 49 V CA -1.368 60.990 62.300 0.096 0.000 2.036 49 V CB -0.501 31.354 31.823 0.054 0.000 2.478 49 V HN 0.566 nan 8.190 nan 0.000 0.504 50 L N 3.949 125.187 121.223 0.024 0.000 2.617 50 L HA 0.977 5.317 4.340 -0.000 0.000 0.259 50 L C 0.257 177.124 176.870 -0.005 0.000 0.995 50 L CA 1.008 55.845 54.840 -0.005 0.000 0.899 50 L CB 0.913 42.977 42.059 0.009 0.000 1.181 50 L HN 2.985 nan 8.230 nan 0.000 0.437 51 A N 3.237 126.048 122.820 -0.015 0.000 3.522 51 A HA -0.090 4.230 4.320 -0.000 0.000 0.196 51 A C 1.232 178.807 177.584 -0.015 0.000 1.270 51 A CA 0.303 52.333 52.037 -0.012 0.000 1.266 51 A CB -0.892 18.105 19.000 -0.004 0.000 0.812 51 A HN 0.378 nan 8.150 nan 0.000 0.411 52 K N 0.550 120.944 120.400 -0.011 0.000 2.211 52 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 52 K C -0.848 175.738 176.600 -0.023 0.000 1.050 52 K CA 1.553 57.832 56.287 -0.014 0.000 0.945 52 K CB -0.778 31.719 32.500 -0.005 0.000 0.732 52 K HN 0.663 nan 8.250 nan 0.000 0.451 53 P HA -0.033 nan 4.420 nan 0.000 0.217 53 P C 0.808 178.083 177.300 -0.042 0.000 1.153 53 P CA 1.023 64.098 63.100 -0.043 0.000 0.843 53 P CB 0.200 31.859 31.700 -0.068 0.000 0.794 54 E N 0.882 121.058 120.200 -0.039 0.000 2.097 54 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 54 E C 2.298 178.883 176.600 -0.026 0.000 1.000 54 E CA 1.975 58.357 56.400 -0.031 0.000 0.804 54 E CB -1.030 28.655 29.700 -0.025 0.000 0.740 54 E HN 0.221 nan 8.360 nan 0.000 0.454 55 A N 0.976 123.780 122.820 -0.028 0.000 1.832 55 A HA -0.207 4.113 4.320 -0.000 0.000 0.214 55 A C 2.108 179.667 177.584 -0.042 0.000 1.200 55 A CA 1.592 53.611 52.037 -0.031 0.000 0.610 55 A CB -0.679 18.302 19.000 -0.031 0.000 0.842 55 A HN 0.214 nan 8.150 nan 0.000 0.444 56 E N -0.406 119.766 120.200 -0.047 0.000 2.492 56 E HA -0.176 4.174 4.350 -0.000 0.000 0.204 56 E C 1.703 178.277 176.600 -0.043 0.000 1.073 56 E CA 1.227 57.593 56.400 -0.057 0.000 0.887 56 E CB -0.203 29.470 29.700 -0.044 0.000 0.813 56 E HN 0.591 nan 8.360 nan 0.000 0.562 57 R N -0.817 119.665 120.500 -0.031 0.000 2.394 57 R HA 0.162 4.502 4.340 -0.000 0.000 0.220 57 R C 1.327 177.625 176.300 -0.004 0.000 0.887 57 R CA -0.017 56.074 56.100 -0.015 0.000 1.034 57 R CB 0.291 30.581 30.300 -0.016 0.000 1.179 57 R HN 0.171 nan 8.270 nan 0.000 0.561 58 I N 1.564 122.127 120.570 -0.011 0.000 2.493 58 I HA -0.179 3.991 4.170 -0.000 0.000 0.254 58 I C 1.278 177.394 176.117 -0.002 0.000 1.160 58 I CA 1.413 62.712 61.300 -0.002 0.000 1.445 58 I CB -0.318 37.677 38.000 -0.007 0.000 1.086 58 I HN 0.178 nan 8.210 nan 0.000 0.433 59 K N 0.463 120.858 120.400 -0.009 0.000 2.365 59 K HA 0.080 4.400 4.320 -0.000 0.000 0.197 59 K C 0.652 177.272 176.600 0.032 0.000 1.042 59 K CA 0.450 56.744 56.287 0.012 0.000 0.987 59 K CB 0.119 32.611 32.500 -0.012 0.000 0.779 59 K HN 0.234 nan 8.250 nan 0.000 0.484 60 L N 2.828 124.062 121.223 0.019 0.000 2.556 60 L HA 0.215 4.555 4.340 -0.000 0.000 0.245 60 L C 0.898 177.766 176.870 -0.004 0.000 1.174 60 L CA -0.446 54.405 54.840 0.018 0.000 1.117 60 L CB 0.061 42.134 42.059 0.024 0.000 1.409 60 L HN 0.105 nan 8.230 nan 0.000 0.411 61 L N -0.804 120.400 121.223 -0.031 0.000 2.046 61 L HA 0.069 4.409 4.340 -0.000 0.000 0.203 61 L C 1.926 178.666 176.870 -0.216 0.000 1.111 61 L CA 0.523 55.315 54.840 -0.081 0.000 0.769 61 L CB -0.589 41.430 42.059 -0.066 0.000 0.914 61 L HN 0.217 nan 8.230 nan 0.000 0.448 62 L N 0.925 122.026 121.223 -0.203 0.000 2.263 62 L HA -0.060 4.279 4.340 -0.000 0.000 0.216 62 L C -0.989 175.721 176.870 -0.268 0.000 1.111 62 L CA 0.581 55.257 54.840 -0.273 0.000 0.773 62 L CB -1.605 40.363 42.059 -0.152 0.000 0.906 62 L HN 0.439 nan 8.230 nan 0.000 0.439 63 P HA 0.101 nan 4.420 nan 0.000 0.208 63 P C -0.469 176.840 177.300 0.015 0.000 1.863 63 P CA -0.494 62.569 63.100 -0.061 0.000 1.037 63 P CB -0.019 31.669 31.700 -0.020 0.000 1.881 64 Y N 1.500 121.801 120.300 0.001 0.000 2.729 64 Y HA 0.231 4.781 4.550 -0.000 0.000 0.353 64 Y C 1.667 177.565 175.900 -0.004 0.000 1.270 64 Y CA 1.500 59.599 58.100 -0.003 0.000 1.458 64 Y CB -0.291 38.167 38.460 -0.003 0.000 1.335 64 Y HN 0.509 nan 8.280 nan 0.000 0.684 65 E N 0.000 120.312 120.200 0.187 0.000 2.725 65 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 65 E CA 0.000 nan 56.400 nan 0.000 0.976 65 E CB 0.000 nan 29.700 nan 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440