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 2wdl_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 0.000 177.304 177.300 0.007 0.000 1.155 2 P CA 0.000 63.103 63.100 0.006 0.000 0.800 2 P CB 0.000 31.702 31.700 0.004 0.000 0.726 3 K N 3.240 123.646 120.400 0.010 0.000 6.402 3 K HA -0.107 4.213 4.320 -0.000 0.000 0.650 3 K C -0.204 176.404 176.600 0.013 0.000 1.670 3 K CA 0.295 56.589 56.287 0.012 0.000 1.619 3 K CB -0.521 31.984 32.500 0.008 0.000 1.825 3 K HN 0.553 nan 8.250 nan 0.000 0.338 4 M N 3.623 123.234 119.600 0.019 0.000 2.250 4 M HA -0.004 4.476 4.480 -0.000 0.000 0.337 4 M C 0.575 176.888 176.300 0.020 0.000 1.161 4 M CA 0.991 56.303 55.300 0.021 0.000 1.088 4 M CB 0.246 32.862 32.600 0.028 0.000 1.639 4 M HN 0.260 nan 8.290 nan 0.000 0.447 5 K N 1.471 121.880 120.400 0.015 0.000 2.156 5 K HA 0.259 4.579 4.320 -0.000 0.000 0.271 5 K C 0.098 176.709 176.600 0.019 0.000 0.995 5 K CA -0.496 55.795 56.287 0.008 0.000 0.890 5 K CB 1.226 33.719 32.500 -0.010 0.000 1.073 5 K HN 0.692 nan 8.250 nan 0.000 0.454 6 T N 0.143 114.712 114.554 0.024 0.000 2.901 6 T HA -0.042 4.308 4.350 -0.000 0.000 0.301 6 T C 0.263 174.988 174.700 0.042 0.000 1.012 6 T CA -0.489 61.640 62.100 0.048 0.000 1.135 6 T CB 0.439 69.338 68.868 0.051 0.000 0.936 6 T HN 0.484 nan 8.240 nan 0.000 0.539 7 H N 3.457 122.532 119.070 0.008 0.000 3.145 7 H HA 0.152 4.708 4.556 -0.000 0.000 0.263 7 H C 0.786 176.118 175.328 0.006 0.000 1.057 7 H CA -0.116 55.935 56.048 0.005 0.000 1.477 7 H CB 0.905 30.668 29.762 0.003 0.000 1.529 7 H HN 0.678 nan 8.280 nan 0.000 0.508 8 K N 3.617 123.962 120.400 -0.092 0.000 1.985 8 K HA -0.067 4.253 4.320 -0.000 0.000 0.210 8 K C 2.284 178.972 176.600 0.147 0.000 1.047 8 K CA 1.416 57.712 56.287 0.015 0.000 0.932 8 K CB -0.769 31.702 32.500 -0.049 0.000 0.716 8 K HN 0.828 nan 8.250 nan 0.000 0.439 9 G N 0.155 109.072 108.800 0.196 0.000 2.507 9 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.221 9 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.221 9 G C 1.556 176.591 174.900 0.226 0.000 1.119 9 G CA 1.470 46.736 45.100 0.276 0.000 0.751 9 G HN 0.419 nan 8.290 nan 0.000 0.574 10 A N 0.650 123.657 122.820 0.312 0.000 1.854 10 A HA 0.083 4.403 4.320 -0.000 0.000 0.214 10 A C 2.203 179.823 177.584 0.061 0.000 1.192 10 A CA 1.989 54.049 52.037 0.037 0.000 0.611 10 A CB -0.462 18.501 19.000 -0.061 0.000 0.832 10 A HN 0.382 nan 8.150 nan 0.000 0.442 11 K N 0.226 120.683 120.400 0.094 0.000 2.113 11 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 11 K C 1.699 178.327 176.600 0.048 0.000 1.047 11 K CA 1.757 58.079 56.287 0.059 0.000 0.928 11 K CB -0.180 32.356 32.500 0.060 0.000 0.716 11 K HN 0.418 nan 8.250 nan 0.000 0.446 12 K N 0.079 120.514 120.400 0.058 0.000 2.442 12 K HA -0.116 4.204 4.320 -0.000 0.000 0.198 12 K C 1.315 177.935 176.600 0.033 0.000 1.042 12 K CA 1.180 57.493 56.287 0.043 0.000 0.958 12 K CB 0.090 32.618 32.500 0.046 0.000 0.766 12 K HN 0.380 nan 8.250 nan 0.000 0.474 13 R N -0.884 119.635 120.500 0.031 0.000 2.538 13 R HA 0.242 4.582 4.340 -0.000 0.000 0.372 13 R C -0.402 175.906 176.300 0.014 0.000 0.950 13 R CA -0.266 55.846 56.100 0.020 0.000 1.168 13 R CB 0.713 31.024 30.300 0.018 0.000 1.542 13 R HN -0.106 nan 8.270 nan 0.000 0.536 14 V N 1.203 121.124 119.914 0.012 0.000 2.891 14 V HA 0.388 4.508 4.120 -0.000 0.000 0.304 14 V C -1.616 174.482 176.094 0.007 0.000 1.171 14 V CA -0.850 61.454 62.300 0.006 0.000 0.943 14 V CB 2.604 34.422 31.823 -0.008 0.000 1.037 14 V HN 0.269 nan 8.190 nan 0.000 0.427 15 K N 5.536 125.941 120.400 0.007 0.000 2.164 15 K HA 0.629 4.949 4.320 -0.000 0.000 0.258 15 K C -1.080 175.515 176.600 -0.009 0.000 0.951 15 K CA -0.701 55.590 56.287 0.006 0.000 0.844 15 K CB 1.851 34.360 32.500 0.014 0.000 1.099 15 K HN 0.737 nan 8.250 nan 0.000 0.435 16 I N 4.468 125.030 120.570 -0.014 0.000 2.339 16 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 16 I C 0.336 176.433 176.117 -0.033 0.000 0.994 16 I CA -0.296 60.982 61.300 -0.038 0.000 1.191 16 I CB 1.374 39.349 38.000 -0.042 0.000 1.343 16 I HN 0.890 nan 8.210 nan 0.000 0.458 17 T N 3.749 118.270 114.554 -0.055 0.000 2.715 17 T HA 0.294 4.644 4.350 -0.000 0.000 0.320 17 T C 1.176 175.853 174.700 -0.038 0.000 1.046 17 T CA 0.127 62.202 62.100 -0.041 0.000 0.983 17 T CB 0.952 69.784 68.868 -0.059 0.000 1.183 17 T HN 0.675 nan 8.240 nan 0.000 0.522 18 A N -0.148 122.659 122.820 -0.023 0.000 2.072 18 A HA 0.188 4.508 4.320 -0.000 0.000 0.216 18 A C 2.421 179.987 177.584 -0.030 0.000 1.156 18 A CA 0.805 52.833 52.037 -0.014 0.000 0.701 18 A CB -0.864 18.137 19.000 0.002 0.000 0.816 18 A HN 0.718 nan 8.150 nan 0.000 0.458 19 S N -1.349 114.319 115.700 -0.052 0.000 2.527 19 S HA 0.320 4.790 4.470 -0.000 0.000 0.222 19 S C 1.418 175.960 174.600 -0.097 0.000 0.985 19 S CA 0.803 58.964 58.200 -0.067 0.000 0.921 19 S CB 0.069 63.219 63.200 -0.083 0.000 0.772 19 S HN 1.550 nan 8.310 nan 0.000 0.529 20 G N 1.702 110.439 108.800 -0.106 0.000 2.131 20 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.223 20 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.223 20 G C -0.221 174.578 174.900 -0.168 0.000 0.990 20 G CA -0.335 44.693 45.100 -0.120 0.000 0.671 20 G HN 0.456 nan 8.290 nan 0.000 0.521 21 K N 0.317 120.577 120.400 -0.234 0.000 2.276 21 K HA 0.505 4.825 4.320 -0.000 0.000 0.283 21 K C 0.400 176.844 176.600 -0.261 0.000 1.044 21 K CA -0.583 55.477 56.287 -0.379 0.000 0.944 21 K CB 2.113 34.169 32.500 -0.740 0.000 1.012 21 K HN 0.022 nan 8.250 nan 0.000 0.472 22 V N 4.365 124.150 119.914 -0.215 0.000 2.408 22 V HA 0.094 4.214 4.120 -0.000 0.000 0.267 22 V C -0.185 175.866 176.094 -0.071 0.000 1.047 22 V CA -0.560 61.672 62.300 -0.114 0.000 0.937 22 V CB 0.992 32.765 31.823 -0.082 0.000 0.999 22 V HN 0.434 nan 8.190 nan 0.000 0.472 23 V N 4.927 124.826 119.914 -0.025 0.000 2.417 23 V HA 0.895 5.015 4.120 -0.000 0.000 0.291 23 V C 0.274 176.393 176.094 0.041 0.000 1.024 23 V CA -0.281 62.046 62.300 0.046 0.000 0.861 23 V CB 1.386 33.252 31.823 0.072 0.000 0.985 23 V HN 0.981 nan 8.190 nan 0.000 0.436 24 A N 5.376 128.228 122.820 0.054 0.000 2.566 24 A HA 0.889 5.209 4.320 -0.000 0.000 0.292 24 A C -0.579 177.030 177.584 0.041 0.000 1.112 24 A CA -0.898 51.162 52.037 0.038 0.000 0.707 24 A CB 1.638 20.652 19.000 0.024 0.000 1.302 24 A HN 0.618 nan 8.150 nan 0.000 0.409 25 M N 1.798 121.416 119.600 0.031 0.000 2.248 25 M HA 0.134 4.614 4.480 -0.000 0.000 0.345 25 M C 0.320 176.637 176.300 0.029 0.000 1.243 25 M CA 0.227 55.545 55.300 0.029 0.000 1.090 25 M CB -0.129 32.486 32.600 0.025 0.000 1.683 25 M HN 0.482 nan 8.290 nan 0.000 0.450 26 K N 2.706 123.123 120.400 0.028 0.000 2.447 26 K HA 0.060 4.380 4.320 -0.000 0.000 0.281 26 K C 0.386 177.003 176.600 0.028 0.000 1.031 26 K CA 0.105 56.408 56.287 0.026 0.000 1.019 26 K CB 0.072 32.585 32.500 0.022 0.000 0.918 26 K HN 0.840 nan 8.250 nan 0.000 0.476 27 T N -1.173 113.398 114.554 0.029 0.000 2.868 27 T HA 0.441 4.791 4.350 -0.000 0.000 0.292 27 T C 1.007 175.730 174.700 0.039 0.000 1.028 27 T CA 0.174 62.294 62.100 0.033 0.000 1.059 27 T CB 1.238 70.125 68.868 0.031 0.000 0.991 27 T HN 0.720 nan 8.240 nan 0.000 0.531 28 G N 1.009 109.839 108.800 0.051 0.000 2.164 28 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.154 28 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.154 28 G C -0.044 174.899 174.900 0.072 0.000 1.014 28 G CA -0.002 45.133 45.100 0.058 0.000 0.683 28 G HN 1.235 nan 8.290 nan 0.000 0.500 29 K N -0.990 119.458 120.400 0.081 0.000 3.306 29 K HA 0.601 4.921 4.320 -0.000 0.000 0.169 29 K C 0.405 177.066 176.600 0.101 0.000 1.110 29 K CA -0.980 55.361 56.287 0.090 0.000 0.783 29 K CB 0.629 33.166 32.500 0.061 0.000 0.958 29 K HN -0.019 nan 8.250 nan 0.000 0.581 30 R N 1.431 122.025 120.500 0.158 0.000 2.572 30 R HA 0.080 4.420 4.340 -0.000 0.000 0.370 30 R C -0.198 176.218 176.300 0.193 0.000 1.005 30 R CA 0.358 56.521 56.100 0.105 0.000 1.146 30 R CB -0.161 30.139 30.300 -0.001 0.000 1.390 30 R HN 0.861 nan 8.270 nan 0.000 0.553 31 H N -3.179 115.920 119.070 0.049 0.000 1.892 31 H HA -0.040 4.516 4.556 -0.000 0.000 0.125 31 H C 0.372 175.748 175.328 0.080 0.000 0.977 31 H CA -0.380 55.705 56.048 0.062 0.000 0.445 31 H CB -1.089 28.698 29.762 0.042 0.000 0.668 31 H HN -0.071 nan 8.280 nan 0.000 0.259 32 L N 1.085 122.364 121.223 0.093 0.000 2.141 32 L HA 0.029 4.369 4.340 -0.000 0.000 0.209 32 L C 1.039 177.996 176.870 0.146 0.000 1.094 32 L CA 0.913 55.767 54.840 0.022 0.000 0.763 32 L CB -0.922 41.178 42.059 0.068 0.000 0.908 32 L HN 0.259 nan 8.230 nan 0.000 0.437 33 N N -0.542 118.259 118.700 0.168 0.000 2.265 33 N HA -0.140 4.600 4.740 -0.000 0.000 0.231 33 N C 0.709 176.411 175.510 0.320 0.000 1.266 33 N CA 1.363 54.525 53.050 0.186 0.000 0.862 33 N CB 0.604 39.171 38.487 0.134 0.000 1.100 33 N HN 0.531 nan 8.380 nan 0.000 0.439 34 W N 0.239 121.543 121.300 0.006 0.000 0.490 34 W HA -0.044 4.616 4.660 0.000 0.000 0.132 34 W C -1.325 175.194 176.519 -0.001 0.000 0.584 34 W CA -0.084 57.263 57.345 0.002 0.000 0.145 34 W CB -0.466 28.989 29.460 -0.009 0.000 0.617 34 W HN 0.631 nan 8.180 nan 0.000 0.302 35 Q N 1.933 121.426 119.800 -0.511 0.000 3.592 35 Q HA 0.162 4.502 4.340 -0.000 0.000 0.129 35 Q C -1.777 173.952 176.000 -0.452 0.000 0.951 35 Q CA -0.091 55.272 55.803 -0.733 0.000 1.318 35 Q CB -0.357 27.601 28.738 -1.300 0.000 1.298 35 Q HN 0.256 nan 8.270 nan 0.000 0.613 36 K N 1.263 121.543 120.400 -0.201 0.000 2.557 36 K HA 0.383 4.703 4.320 -0.000 0.000 0.257 36 K C -0.780 175.774 176.600 -0.076 0.000 0.933 36 K CA -0.395 55.847 56.287 -0.075 0.000 0.820 36 K CB 1.855 34.362 32.500 0.012 0.000 1.330 36 K HN 0.591 nan 8.250 nan 0.000 0.432 37 S N 0.358 116.025 115.700 -0.056 0.000 2.571 37 S HA -0.061 4.409 4.470 -0.000 0.000 0.298 37 S C 1.374 175.951 174.600 -0.037 0.000 1.280 37 S CA 0.299 58.470 58.200 -0.048 0.000 1.052 37 S CB 0.682 63.864 63.200 -0.031 0.000 0.799 37 S HN 0.851 nan 8.310 nan 0.000 0.501 38 G N 2.457 111.234 108.800 -0.038 0.000 2.469 38 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 38 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 38 G C 1.205 176.095 174.900 -0.018 0.000 1.136 38 G CA 1.038 46.122 45.100 -0.028 0.000 0.759 38 G HN 0.882 nan 8.290 nan 0.000 0.562 39 K N 0.596 120.985 120.400 -0.018 0.000 2.127 39 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 39 K C 2.202 178.797 176.600 -0.007 0.000 1.047 39 K CA 1.896 58.175 56.287 -0.013 0.000 0.927 39 K CB -0.157 32.335 32.500 -0.013 0.000 0.716 39 K HN 0.533 nan 8.250 nan 0.000 0.450 40 E N 0.663 120.860 120.200 -0.006 0.000 2.011 40 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 40 E C 2.034 178.638 176.600 0.008 0.000 0.979 40 E CA 1.172 57.574 56.400 0.003 0.000 0.822 40 E CB -0.335 29.370 29.700 0.009 0.000 0.782 40 E HN 0.500 nan 8.360 nan 0.000 0.459 41 I N -0.101 120.473 120.570 0.008 0.000 2.953 41 I HA -0.192 3.978 4.170 -0.000 0.000 0.271 41 I C 2.298 178.420 176.117 0.008 0.000 1.286 41 I CA 1.129 62.437 61.300 0.013 0.000 1.449 41 I CB -0.127 37.881 38.000 0.013 0.000 1.086 41 I HN 0.010 nan 8.210 nan 0.000 0.483 42 R N 1.558 122.059 120.500 0.002 0.000 2.064 42 R HA 0.019 4.359 4.340 -0.000 0.000 0.221 42 R C 1.292 177.592 176.300 0.001 0.000 1.136 42 R CA 0.600 56.700 56.100 -0.000 0.000 0.980 42 R CB -0.188 30.108 30.300 -0.005 0.000 0.876 42 R HN 0.481 nan 8.270 nan 0.000 0.437 43 Q N 1.473 121.274 119.800 0.000 0.000 2.871 43 Q HA -0.021 4.319 4.340 -0.000 0.000 0.218 43 Q C -0.886 175.117 176.000 0.004 0.000 1.204 43 Q CA 0.576 56.379 55.803 -0.001 0.000 0.922 43 Q CB 0.207 28.942 28.738 -0.004 0.000 1.751 43 Q HN -0.047 nan 8.270 nan 0.000 0.476 44 K N 0.508 120.912 120.400 0.007 0.000 2.842 44 K HA 0.317 4.637 4.320 -0.000 0.000 0.176 44 K C -0.291 176.317 176.600 0.012 0.000 1.080 44 K CA -0.191 56.103 56.287 0.012 0.000 0.954 44 K CB 1.273 33.783 32.500 0.018 0.000 1.203 44 K HN 0.344 nan 8.250 nan 0.000 0.611 45 G N 0.284 109.090 108.800 0.010 0.000 2.887 45 G HA2 0.465 4.425 3.960 -0.000 0.000 0.277 45 G HA3 0.465 4.425 3.960 -0.000 0.000 0.277 45 G C -0.101 174.811 174.900 0.019 0.000 1.346 45 G CA -0.679 44.428 45.100 0.012 0.000 1.058 45 G HN 0.316 nan 8.290 nan 0.000 0.535 46 R N -0.525 119.991 120.500 0.028 0.000 3.074 46 R HA 0.535 4.875 4.340 -0.000 0.000 0.193 46 R C -0.472 175.858 176.300 0.050 0.000 0.992 46 R CA 0.299 56.426 56.100 0.045 0.000 1.177 46 R CB 0.070 30.407 30.300 0.061 0.000 0.860 46 R HN 0.673 nan 8.270 nan 0.000 0.490 47 K N -1.518 118.939 120.400 0.096 0.000 2.991 47 K HA 0.109 4.429 4.320 -0.000 0.000 0.309 47 K C -1.336 175.436 176.600 0.286 0.000 1.122 47 K CA -0.473 55.886 56.287 0.120 0.000 0.879 47 K CB -0.368 32.165 32.500 0.055 0.000 1.418 47 K HN 0.274 nan 8.250 nan 0.000 0.369 48 F N 0.552 120.500 119.950 -0.003 0.000 2.373 48 F HA 0.645 5.171 4.527 -0.000 0.000 0.302 48 F C 0.438 176.234 175.800 -0.006 0.000 1.247 48 F CA -0.588 57.409 58.000 -0.005 0.000 1.169 48 F CB 1.228 40.225 39.000 -0.005 0.000 1.309 48 F HN 0.363 nan 8.300 nan 0.000 0.537 49 V N 0.867 120.890 119.914 0.183 0.000 2.823 49 V HA 0.396 4.516 4.120 -0.000 0.000 0.296 49 V C -1.317 174.807 176.094 0.049 0.000 1.250 49 V CA -0.898 61.453 62.300 0.086 0.000 0.939 49 V CB 1.075 32.920 31.823 0.038 0.000 1.062 49 V HN 0.532 nan 8.190 nan 0.000 0.433 50 L N 3.960 125.211 121.223 0.046 0.000 2.331 50 L HA 1.037 5.377 4.340 -0.000 0.000 0.268 50 L C 1.181 178.053 176.870 0.004 0.000 1.015 50 L CA 1.077 55.931 54.840 0.023 0.000 0.807 50 L CB 1.560 43.644 42.059 0.042 0.000 1.293 50 L HN 1.957 nan 8.230 nan 0.000 0.451 51 A N 1.309 124.125 122.820 -0.007 0.000 1.345 51 A HA -0.406 3.914 4.320 -0.000 0.000 0.222 51 A C 1.850 179.422 177.584 -0.020 0.000 0.343 51 A CA 2.062 54.091 52.037 -0.012 0.000 1.095 51 A CB -1.918 17.079 19.000 -0.005 0.000 1.469 51 A HN 0.756 nan 8.150 nan 0.000 0.722 52 K N 0.527 120.917 120.400 -0.016 0.000 2.160 52 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 52 K C -0.469 176.110 176.600 -0.035 0.000 1.047 52 K CA 2.070 58.343 56.287 -0.023 0.000 0.930 52 K CB -0.985 31.506 32.500 -0.016 0.000 0.720 52 K HN 0.743 nan 8.250 nan 0.000 0.450 53 P HA -0.141 nan 4.420 nan 0.000 0.216 53 P C 0.609 177.872 177.300 -0.063 0.000 1.153 53 P CA 1.361 64.427 63.100 -0.058 0.000 0.848 53 P CB 0.163 31.818 31.700 -0.075 0.000 0.787 54 E N 0.732 120.898 120.200 -0.056 0.000 2.038 54 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 54 E C 2.399 178.969 176.600 -0.051 0.000 1.000 54 E CA 1.797 58.163 56.400 -0.056 0.000 0.803 54 E CB -1.033 28.640 29.700 -0.045 0.000 0.750 54 E HN 0.186 nan 8.360 nan 0.000 0.448 55 A N 1.045 123.839 122.820 -0.043 0.000 1.851 55 A HA -0.307 4.013 4.320 -0.000 0.000 0.216 55 A C 2.147 179.701 177.584 -0.051 0.000 1.195 55 A CA 1.913 53.925 52.037 -0.041 0.000 0.622 55 A CB -0.720 18.258 19.000 -0.037 0.000 0.831 55 A HN 0.183 nan 8.150 nan 0.000 0.444 56 E N -0.152 120.013 120.200 -0.058 0.000 2.068 56 E HA -0.241 4.109 4.350 -0.000 0.000 0.207 56 E C 2.200 178.763 176.600 -0.061 0.000 1.032 56 E CA 2.033 58.392 56.400 -0.068 0.000 0.839 56 E CB -0.263 29.399 29.700 -0.064 0.000 0.758 56 E HN 0.580 nan 8.360 nan 0.000 0.457 57 R N -0.283 120.179 120.500 -0.064 0.000 2.127 57 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 57 R C 2.084 178.347 176.300 -0.062 0.000 1.134 57 R CA 1.205 57.263 56.100 -0.071 0.000 0.975 57 R CB -0.381 29.863 30.300 -0.094 0.000 0.865 57 R HN 0.274 nan 8.270 nan 0.000 0.447 58 I N 1.117 121.656 120.570 -0.052 0.000 3.010 58 I HA -0.199 3.971 4.170 -0.000 0.000 0.271 58 I C 1.375 177.485 176.117 -0.011 0.000 1.293 58 I CA 1.438 62.716 61.300 -0.036 0.000 1.452 58 I CB -0.521 37.462 38.000 -0.029 0.000 1.082 58 I HN 0.105 nan 8.210 nan 0.000 0.484 59 K N -0.003 120.392 120.400 -0.008 0.000 2.361 59 K HA 0.216 4.536 4.320 -0.000 0.000 0.194 59 K C 1.127 177.759 176.600 0.053 0.000 1.032 59 K CA 0.150 56.457 56.287 0.034 0.000 1.048 59 K CB 0.409 32.921 32.500 0.020 0.000 0.842 59 K HN 0.196 nan 8.250 nan 0.000 0.526 60 L N 2.226 123.462 121.223 0.021 0.000 3.034 60 L HA 0.142 4.482 4.340 -0.000 0.000 0.245 60 L C 0.453 177.348 176.870 0.042 0.000 1.295 60 L CA -0.292 54.569 54.840 0.036 0.000 1.068 60 L CB -0.380 41.690 42.059 0.017 0.000 1.426 60 L HN 0.075 nan 8.230 nan 0.000 0.531 61 L N -0.627 120.621 121.223 0.041 0.000 2.056 61 L HA -0.286 4.054 4.340 -0.000 0.000 0.245 61 L C 2.125 179.089 176.870 0.158 0.000 1.099 61 L CA 2.005 56.881 54.840 0.059 0.000 0.840 61 L CB -1.446 40.646 42.059 0.055 0.000 0.929 61 L HN 0.137 nan 8.230 nan 0.000 0.440 62 L N 0.100 121.406 121.223 0.138 0.000 2.042 62 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 62 L C 0.065 177.035 176.870 0.167 0.000 1.076 62 L CA 1.362 56.291 54.840 0.149 0.000 0.749 62 L CB -2.094 40.007 42.059 0.071 0.000 0.893 62 L HN 0.455 nan 8.230 nan 0.000 0.432 63 P HA -0.180 nan 4.420 nan 0.000 0.228 63 P C 0.058 177.482 177.300 0.207 0.000 1.151 63 P CA 0.632 63.803 63.100 0.119 0.000 0.770 63 P CB 0.058 31.806 31.700 0.081 0.000 0.786 64 Y N -0.659 119.642 120.300 0.002 0.000 3.344 64 Y HA -0.073 4.477 4.550 -0.000 0.000 0.383 64 Y C 1.110 177.007 175.900 -0.004 0.000 1.088 64 Y CA 1.572 59.671 58.100 -0.003 0.000 1.269 64 Y CB -1.583 36.874 38.460 -0.004 0.000 0.992 64 Y HN 0.412 nan 8.280 nan 0.000 0.533 65 E N 0.000 120.279 120.200 0.132 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