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 3ohz_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 0.000 177.307 177.300 0.012 0.000 1.155 2 P CA 0.000 63.105 63.100 0.009 0.000 0.800 2 P CB 0.000 31.704 31.700 0.008 0.000 0.726 3 K N 1.538 121.945 120.400 0.012 0.000 2.502 3 K HA -0.036 4.284 4.320 0.000 0.000 0.268 3 K C 0.734 177.345 176.600 0.019 0.000 1.025 3 K CA 0.426 56.722 56.287 0.016 0.000 1.139 3 K CB 0.133 32.640 32.500 0.012 0.000 0.810 3 K HN 0.458 nan 8.250 nan 0.000 0.483 4 M N 3.122 122.738 119.600 0.025 0.000 2.250 4 M HA -0.048 4.432 4.480 0.000 0.000 0.337 4 M C -0.215 176.104 176.300 0.031 0.000 1.161 4 M CA 1.102 56.420 55.300 0.030 0.000 1.088 4 M CB 0.415 33.037 32.600 0.037 0.000 1.639 4 M HN 0.312 nan 8.290 nan 0.000 0.447 5 K N 1.823 122.241 120.400 0.030 0.000 2.098 5 K HA 0.382 4.702 4.320 0.000 0.000 0.258 5 K C -0.302 176.323 176.600 0.042 0.000 0.973 5 K CA -0.704 55.599 56.287 0.026 0.000 0.898 5 K CB 1.336 33.842 32.500 0.011 0.000 1.057 5 K HN 0.721 nan 8.250 nan 0.000 0.447 6 T N -0.941 113.637 114.554 0.040 0.000 2.889 6 T HA 0.040 4.390 4.350 0.000 0.000 0.291 6 T C -0.008 174.729 174.700 0.061 0.000 0.995 6 T CA -0.631 61.507 62.100 0.064 0.000 1.092 6 T CB 0.691 69.596 68.868 0.061 0.000 0.954 6 T HN 0.520 nan 8.240 nan 0.000 0.506 7 H N 4.092 123.170 119.070 0.012 0.000 3.067 7 H HA 0.178 4.734 4.556 0.000 0.000 0.265 7 H C 0.751 176.083 175.328 0.007 0.000 1.234 7 H CA -0.568 55.485 56.048 0.007 0.000 1.452 7 H CB 0.698 30.462 29.762 0.004 0.000 1.527 7 H HN 0.605 nan 8.280 nan 0.000 0.486 8 K N 3.410 123.731 120.400 -0.131 0.000 2.103 8 K HA -0.097 4.223 4.320 0.000 0.000 0.207 8 K C 2.170 178.776 176.600 0.010 0.000 1.048 8 K CA 1.016 57.273 56.287 -0.049 0.000 0.930 8 K CB -0.714 31.741 32.500 -0.074 0.000 0.716 8 K HN 0.748 nan 8.250 nan 0.000 0.444 9 G N 0.981 109.749 108.800 -0.052 0.000 2.485 9 G HA2 -0.255 3.705 3.960 0.000 0.000 0.221 9 G HA3 -0.255 3.705 3.960 0.000 0.000 0.221 9 G C 1.603 176.649 174.900 0.243 0.000 1.115 9 G CA 1.326 46.511 45.100 0.142 0.000 0.751 9 G HN 0.431 nan 8.290 nan 0.000 0.567 10 A N 0.072 123.116 122.820 0.373 0.000 1.956 10 A HA 0.285 4.605 4.320 0.000 0.000 0.212 10 A C 2.096 179.734 177.584 0.090 0.000 1.188 10 A CA 1.516 53.642 52.037 0.149 0.000 0.675 10 A CB -0.194 18.842 19.000 0.062 0.000 0.845 10 A HN 0.336 nan 8.150 nan 0.000 0.455 11 K N 0.501 120.962 120.400 0.101 0.000 2.211 11 K HA -0.111 4.209 4.320 0.000 0.000 0.204 11 K C 1.215 177.840 176.600 0.042 0.000 1.047 11 K CA 1.481 57.804 56.287 0.060 0.000 0.935 11 K CB -0.098 32.434 32.500 0.053 0.000 0.728 11 K HN 0.410 nan 8.250 nan 0.000 0.452 12 K N -0.012 120.414 120.400 0.044 0.000 2.444 12 K HA 0.040 4.360 4.320 0.000 0.000 0.193 12 K C 0.857 177.469 176.600 0.019 0.000 1.024 12 K CA 0.270 56.573 56.287 0.027 0.000 1.077 12 K CB 0.431 32.944 32.500 0.023 0.000 0.833 12 K HN 0.217 nan 8.250 nan 0.000 0.517 13 R N -0.738 119.774 120.500 0.020 0.000 2.555 13 R HA 0.222 4.562 4.340 0.000 0.000 0.312 13 R C -0.092 176.207 176.300 -0.001 0.000 0.938 13 R CA -0.139 55.964 56.100 0.004 0.000 1.112 13 R CB 0.813 31.112 30.300 -0.001 0.000 1.535 13 R HN -0.154 nan 8.270 nan 0.000 0.525 14 V N 1.708 121.626 119.914 0.006 0.000 3.049 14 V HA 0.378 4.498 4.120 0.000 0.000 0.309 14 V C -1.270 174.830 176.094 0.010 0.000 1.148 14 V CA -0.957 61.344 62.300 0.002 0.000 0.990 14 V CB 3.015 34.835 31.823 -0.005 0.000 1.039 14 V HN 0.128 nan 8.190 nan 0.000 0.430 15 K N 3.903 124.309 120.400 0.010 0.000 2.471 15 K HA 0.621 4.941 4.320 0.000 0.000 0.252 15 K C -1.143 175.466 176.600 0.014 0.000 0.938 15 K CA -0.563 55.734 56.287 0.016 0.000 0.796 15 K CB 2.177 34.688 32.500 0.018 0.000 1.161 15 K HN 0.757 nan 8.250 nan 0.000 0.425 16 I N 4.682 125.260 120.570 0.012 0.000 2.474 16 I HA 0.122 4.292 4.170 0.000 0.000 0.287 16 I C 0.866 176.989 176.117 0.011 0.000 1.048 16 I CA -0.018 61.285 61.300 0.005 0.000 1.383 16 I CB 1.482 39.475 38.000 -0.012 0.000 1.412 16 I HN 1.020 nan 8.210 nan 0.000 0.531 17 T N 3.975 118.535 114.554 0.010 0.000 3.219 17 T HA 0.400 4.750 4.350 0.000 0.000 0.197 17 T C 0.866 175.573 174.700 0.012 0.000 0.844 17 T CA 0.723 62.832 62.100 0.014 0.000 2.320 17 T CB -0.062 68.816 68.868 0.015 0.000 1.777 17 T HN 0.784 nan 8.240 nan 0.000 0.406 18 A N -0.024 122.800 122.820 0.006 0.000 2.233 18 A HA 0.383 4.703 4.320 0.000 0.000 0.163 18 A C 1.936 179.520 177.584 0.000 0.000 1.845 18 A CA 0.754 52.795 52.037 0.008 0.000 1.390 18 A CB -0.461 18.545 19.000 0.010 0.000 1.601 18 A HN 0.765 nan 8.150 nan 0.000 0.398 19 S N -1.567 114.130 115.700 -0.005 0.000 2.511 19 S HA 0.459 4.929 4.470 0.000 0.000 0.214 19 S C 1.406 175.997 174.600 -0.016 0.000 0.997 19 S CA 1.135 59.329 58.200 -0.011 0.000 0.908 19 S CB 0.619 63.811 63.200 -0.014 0.000 0.803 19 S HN 2.070 nan 8.310 nan 0.000 0.504 20 G N 1.158 109.950 108.800 -0.014 0.000 2.192 20 G HA2 -0.173 3.788 3.960 0.000 0.000 0.193 20 G HA3 -0.173 3.788 3.960 0.000 0.000 0.193 20 G C -0.143 174.750 174.900 -0.012 0.000 0.999 20 G CA -0.450 44.637 45.100 -0.022 0.000 0.659 20 G HN 0.516 nan 8.290 nan 0.000 0.503 21 K N 0.367 120.768 120.400 0.002 0.000 2.319 21 K HA 0.499 4.819 4.320 0.000 0.000 0.265 21 K C 0.095 176.710 176.600 0.025 0.000 1.000 21 K CA -0.271 56.029 56.287 0.022 0.000 0.943 21 K CB 1.885 34.409 32.500 0.040 0.000 0.950 21 K HN 0.007 nan 8.250 nan 0.000 0.485 22 V N 3.262 123.195 119.914 0.032 0.000 2.394 22 V HA 0.194 4.314 4.120 0.000 0.000 0.282 22 V C -0.321 175.793 176.094 0.033 0.000 1.031 22 V CA -0.645 61.666 62.300 0.020 0.000 0.881 22 V CB 1.555 33.379 31.823 0.001 0.000 0.982 22 V HN 0.433 nan 8.190 nan 0.000 0.451 23 V N 4.552 124.481 119.914 0.026 0.000 2.628 23 V HA 0.950 5.070 4.120 0.000 0.000 0.306 23 V C 0.191 176.286 176.094 0.001 0.000 1.045 23 V CA -0.229 62.087 62.300 0.028 0.000 0.905 23 V CB 1.706 33.554 31.823 0.041 0.000 0.997 23 V HN 1.028 nan 8.190 nan 0.000 0.436 24 A N 4.647 127.455 122.820 -0.019 0.000 2.564 24 A HA 0.915 5.235 4.320 0.000 0.000 0.288 24 A C -0.566 176.992 177.584 -0.042 0.000 1.164 24 A CA -0.772 51.245 52.037 -0.032 0.000 0.712 24 A CB 1.773 20.745 19.000 -0.047 0.000 1.303 24 A HN 0.599 nan 8.150 nan 0.000 0.418 25 M N 0.268 119.841 119.600 -0.044 0.000 1.917 25 M HA 0.396 4.876 4.480 0.000 0.000 0.208 25 M C -0.206 176.052 176.300 -0.069 0.000 1.215 25 M CA 0.172 55.443 55.300 -0.049 0.000 0.944 25 M CB -0.088 32.486 32.600 -0.044 0.000 1.225 25 M HN 0.505 nan 8.290 nan 0.000 0.519 26 K N 1.708 122.064 120.400 -0.073 0.000 2.413 26 K HA 0.280 4.600 4.320 0.000 0.000 0.257 26 K C -0.662 175.881 176.600 -0.094 0.000 0.946 26 K CA -0.293 55.939 56.287 -0.091 0.000 0.823 26 K CB 1.199 33.642 32.500 -0.095 0.000 1.109 26 K HN 0.805 nan 8.250 nan 0.000 0.427 27 T N -1.129 113.367 114.554 -0.097 0.000 2.934 27 T HA 0.284 4.634 4.350 0.000 0.000 0.306 27 T C 1.108 175.737 174.700 -0.119 0.000 1.042 27 T CA 0.875 62.920 62.100 -0.093 0.000 1.145 27 T CB 0.694 69.511 68.868 -0.084 0.000 0.982 27 T HN 0.846 nan 8.240 nan 0.000 0.544 28 G N 2.759 111.492 108.800 -0.113 0.000 2.545 28 G HA2 -0.203 3.757 3.960 0.000 0.000 0.195 28 G HA3 -0.203 3.757 3.960 0.000 0.000 0.195 28 G C 0.687 175.493 174.900 -0.155 0.000 1.009 28 G CA 0.296 45.297 45.100 -0.164 0.000 0.703 28 G HN 0.852 nan 8.290 nan 0.000 0.479 29 K N 0.552 120.888 120.400 -0.107 0.000 2.379 29 K HA 0.201 4.521 4.320 0.000 0.000 0.194 29 K C 1.282 177.909 176.600 0.045 0.000 1.031 29 K CA -0.163 56.105 56.287 -0.032 0.000 1.037 29 K CB 0.058 32.541 32.500 -0.028 0.000 0.824 29 K HN 0.114 nan 8.250 nan 0.000 0.516 30 R N 2.445 122.938 120.500 -0.011 0.000 3.252 30 R HA -0.148 4.192 4.340 0.000 0.000 0.333 30 R C -0.983 175.350 176.300 0.054 0.000 0.722 30 R CA 0.670 56.742 56.100 -0.047 0.000 1.078 30 R CB -1.567 28.703 30.300 -0.051 0.000 0.898 30 R HN 0.232 nan 8.270 nan 0.000 0.379 31 H N 5.493 124.594 119.070 0.052 0.000 1.637 31 H HA -0.242 4.314 4.556 0.000 0.000 0.314 31 H C 1.201 176.587 175.328 0.097 0.000 0.766 31 H CA 0.660 56.747 56.048 0.066 0.000 1.056 31 H CB -0.554 29.235 29.762 0.045 0.000 1.475 31 H HN 0.431 nan 8.280 nan 0.000 0.246 32 L N 1.647 123.036 121.223 0.277 0.000 2.412 32 L HA -0.475 3.866 4.340 0.000 0.000 0.242 32 L C 2.292 179.315 176.870 0.254 0.000 1.139 32 L CA 2.619 57.659 54.840 0.333 0.000 0.818 32 L CB -1.364 40.969 42.059 0.458 0.000 0.998 32 L HN 1.009 nan 8.230 nan 0.000 0.421 33 N N -4.335 114.483 118.700 0.197 0.000 2.965 33 N HA -0.282 4.458 4.740 0.000 0.000 0.232 33 N C 0.855 176.470 175.510 0.174 0.000 0.913 33 N CA 1.129 54.263 53.050 0.139 0.000 0.981 33 N CB -1.375 37.187 38.487 0.125 0.000 1.077 33 N HN 0.610 nan 8.380 nan 0.000 0.589 34 W N 1.191 122.504 121.300 0.022 0.000 2.777 34 W HA 0.305 4.965 4.660 0.000 0.000 0.260 34 W C 1.101 177.627 176.519 0.013 0.000 1.194 34 W CA 2.178 59.532 57.345 0.014 0.000 1.447 34 W CB 0.435 29.903 29.460 0.013 0.000 1.009 34 W HN 0.284 nan 8.180 nan 0.000 0.613 35 Q N -0.609 119.053 119.800 -0.229 0.000 0.915 35 Q HA -0.231 4.109 4.340 0.000 0.000 0.249 35 Q C -0.468 175.230 176.000 -0.504 0.000 1.073 35 Q CA 0.580 56.179 55.803 -0.341 0.000 0.745 35 Q CB -1.365 27.189 28.738 -0.307 0.000 4.117 35 Q HN 0.100 nan 8.270 nan 0.000 0.342 36 K N 2.786 122.950 120.400 -0.392 0.000 2.149 36 K HA -0.079 4.242 4.320 0.000 0.000 0.244 36 K C 0.771 177.051 176.600 -0.534 0.000 1.369 36 K CA 0.639 56.715 56.287 -0.351 0.000 1.368 36 K CB -0.807 31.532 32.500 -0.270 0.000 0.757 36 K HN 0.485 nan 8.250 nan 0.000 0.494 37 S N 1.562 117.024 115.700 -0.398 0.000 4.316 37 S HA -0.197 4.273 4.470 0.000 0.000 0.316 37 S C 1.449 175.932 174.600 -0.195 0.000 1.746 37 S CA 0.489 58.505 58.200 -0.307 0.000 1.620 37 S CB -0.259 62.936 63.200 -0.008 0.000 0.546 37 S HN 0.865 nan 8.310 nan 0.000 0.241 38 G N -0.978 107.973 108.800 0.252 0.000 4.511 38 G HA2 0.174 4.134 3.960 0.000 0.000 0.220 38 G HA3 0.174 4.134 3.960 0.000 0.000 0.220 38 G C 0.322 175.373 174.900 0.251 0.000 0.733 38 G CA 0.743 46.068 45.100 0.375 0.000 0.897 38 G HN 0.924 nan 8.290 nan 0.000 0.691 39 K N 0.117 120.643 120.400 0.210 0.000 3.529 39 K HA -0.259 4.061 4.320 0.000 0.000 0.313 39 K C 0.964 177.632 176.600 0.114 0.000 1.316 39 K CA 2.040 58.405 56.287 0.129 0.000 0.988 39 K CB -1.213 31.338 32.500 0.084 0.000 1.252 39 K HN 0.452 nan 8.250 nan 0.000 0.438 40 E N 1.459 121.749 120.200 0.150 0.000 2.170 40 E HA -0.031 4.319 4.350 0.000 0.000 0.191 40 E C 2.009 178.593 176.600 -0.026 0.000 0.981 40 E CA 1.037 57.455 56.400 0.031 0.000 0.830 40 E CB -0.308 29.369 29.700 -0.039 0.000 0.775 40 E HN 0.702 nan 8.360 nan 0.000 0.470 41 I N -0.542 120.054 120.570 0.042 0.000 2.381 41 I HA -0.284 3.886 4.170 0.000 0.000 0.255 41 I C 2.471 178.605 176.117 0.028 0.000 1.140 41 I CA 1.409 62.730 61.300 0.036 0.000 1.404 41 I CB -0.323 37.775 38.000 0.163 0.000 1.075 41 I HN -0.046 nan 8.210 nan 0.000 0.433 42 R N 1.321 121.844 120.500 0.039 0.000 2.139 42 R HA -0.157 4.183 4.340 0.000 0.000 0.243 42 R C 0.990 177.293 176.300 0.006 0.000 1.145 42 R CA 1.572 57.688 56.100 0.027 0.000 0.976 42 R CB -0.185 30.133 30.300 0.030 0.000 0.866 42 R HN 0.636 nan 8.270 nan 0.000 0.449 43 Q N 0.959 120.751 119.800 -0.014 0.000 3.207 43 Q HA 0.089 4.429 4.340 0.000 0.000 0.335 43 Q C -0.912 175.061 176.000 -0.045 0.000 1.374 43 Q CA 0.196 55.983 55.803 -0.027 0.000 1.023 43 Q CB 0.792 29.509 28.738 -0.034 0.000 1.576 43 Q HN -0.058 nan 8.270 nan 0.000 0.515 44 K N 0.656 121.039 120.400 -0.028 0.000 2.753 44 K HA 0.305 4.625 4.320 0.000 0.000 0.185 44 K C -0.103 176.487 176.600 -0.016 0.000 1.071 44 K CA -0.197 56.070 56.287 -0.034 0.000 0.999 44 K CB 1.339 33.815 32.500 -0.041 0.000 1.244 44 K HN 0.386 nan 8.250 nan 0.000 0.594 45 G N 0.495 109.288 108.800 -0.012 0.000 2.532 45 G HA2 0.366 4.326 3.960 0.000 0.000 0.291 45 G HA3 0.366 4.326 3.960 0.000 0.000 0.291 45 G C -0.348 174.546 174.900 -0.010 0.000 1.349 45 G CA -0.705 44.394 45.100 -0.002 0.000 1.038 45 G HN 0.344 nan 8.290 nan 0.000 0.518 46 R N -0.686 119.816 120.500 0.004 0.000 2.649 46 R HA 0.446 4.786 4.340 0.000 0.000 0.270 46 R C -0.393 175.909 176.300 0.003 0.000 1.105 46 R CA -0.096 56.004 56.100 0.001 0.000 1.193 46 R CB 0.688 30.998 30.300 0.017 0.000 1.120 46 R HN 0.637 nan 8.270 nan 0.000 0.561 47 K N -0.076 120.310 120.400 -0.024 0.000 2.527 47 K HA 0.291 4.611 4.320 0.000 0.000 0.260 47 K C -0.771 175.804 176.600 -0.040 0.000 0.937 47 K CA -0.907 55.336 56.287 -0.073 0.000 0.826 47 K CB 0.720 33.056 32.500 -0.273 0.000 1.359 47 K HN 0.320 nan 8.250 nan 0.000 0.434 48 F N 0.506 120.444 119.950 -0.020 0.000 2.589 48 F HA 0.395 4.922 4.527 0.000 0.000 0.352 48 F C -0.019 175.767 175.800 -0.023 0.000 1.168 48 F CA -1.085 56.903 58.000 -0.020 0.000 1.353 48 F CB -0.109 38.880 39.000 -0.019 0.000 1.116 48 F HN 0.222 nan 8.300 nan 0.000 0.608 49 V N 1.959 121.869 119.914 -0.008 0.000 2.919 49 V HA 0.669 4.789 4.120 0.000 0.000 0.316 49 V C -0.783 175.328 176.094 0.028 0.000 1.077 49 V CA -1.039 61.213 62.300 -0.080 0.000 0.977 49 V CB 1.494 33.281 31.823 -0.060 0.000 1.039 49 V HN 0.899 nan 8.190 nan 0.000 0.441 50 L N 3.090 124.322 121.223 0.016 0.000 2.333 50 L HA 0.847 5.187 4.340 0.000 0.000 0.280 50 L C 0.664 177.548 176.870 0.024 0.000 1.004 50 L CA 0.070 54.947 54.840 0.062 0.000 0.820 50 L CB 0.725 42.847 42.059 0.106 0.000 1.247 50 L HN 1.465 nan 8.230 nan 0.000 0.416 51 A N 4.180 127.013 122.820 0.022 0.000 2.415 51 A HA -0.224 4.096 4.320 0.000 0.000 0.292 51 A C 0.910 178.490 177.584 -0.007 0.000 1.452 51 A CA 1.709 53.749 52.037 0.005 0.000 0.750 51 A CB -1.581 17.423 19.000 0.006 0.000 1.099 51 A HN 0.904 nan 8.150 nan 0.000 0.391 52 K N -2.008 118.384 120.400 -0.013 0.000 2.084 52 K HA 0.080 4.400 4.320 0.000 0.000 0.146 52 K C -1.859 174.723 176.600 -0.030 0.000 2.005 52 K CA 0.579 56.851 56.287 -0.024 0.000 1.016 52 K CB 0.226 32.709 32.500 -0.028 0.000 1.999 52 K HN 0.333 nan 8.250 nan 0.000 0.451 53 P HA -0.077 nan 4.420 nan 0.000 0.222 53 P C 0.543 177.827 177.300 -0.026 0.000 1.157 53 P CA 1.005 64.091 63.100 -0.023 0.000 0.816 53 P CB 0.255 31.951 31.700 -0.007 0.000 0.813 54 E N 1.317 121.505 120.200 -0.021 0.000 2.136 54 E HA -0.266 4.084 4.350 0.000 0.000 0.208 54 E C 2.127 178.709 176.600 -0.030 0.000 1.035 54 E CA 1.752 58.138 56.400 -0.024 0.000 0.838 54 E CB -1.349 28.339 29.700 -0.019 0.000 0.748 54 E HN 0.155 nan 8.360 nan 0.000 0.459 55 A N 1.349 124.149 122.820 -0.032 0.000 1.845 55 A HA -0.245 4.075 4.320 0.000 0.000 0.215 55 A C 2.165 179.717 177.584 -0.053 0.000 1.195 55 A CA 1.726 53.738 52.037 -0.041 0.000 0.616 55 A CB -0.667 18.307 19.000 -0.043 0.000 0.832 55 A HN 0.211 nan 8.150 nan 0.000 0.443 56 E N -0.329 119.837 120.200 -0.058 0.000 2.114 56 E HA -0.202 4.148 4.350 0.000 0.000 0.199 56 E C 2.209 178.782 176.600 -0.046 0.000 1.008 56 E CA 1.514 57.876 56.400 -0.064 0.000 0.810 56 E CB -0.200 29.469 29.700 -0.052 0.000 0.739 56 E HN 0.533 nan 8.360 nan 0.000 0.456 57 R N -0.428 120.048 120.500 -0.041 0.000 2.115 57 R HA -0.059 4.281 4.340 0.000 0.000 0.230 57 R C 1.932 178.207 176.300 -0.042 0.000 1.111 57 R CA 0.797 56.871 56.100 -0.043 0.000 0.976 57 R CB -0.116 30.154 30.300 -0.051 0.000 0.870 57 R HN 0.220 nan 8.270 nan 0.000 0.445 58 I N 1.053 121.601 120.570 -0.037 0.000 2.493 58 I HA -0.195 3.975 4.170 0.000 0.000 0.254 58 I C 1.413 177.525 176.117 -0.009 0.000 1.160 58 I CA 1.477 62.761 61.300 -0.026 0.000 1.445 58 I CB -0.392 37.594 38.000 -0.023 0.000 1.086 58 I HN 0.068 nan 8.210 nan 0.000 0.433 59 K N 0.305 120.697 120.400 -0.012 0.000 2.444 59 K HA 0.152 4.472 4.320 0.000 0.000 0.193 59 K C 0.361 176.994 176.600 0.056 0.000 1.024 59 K CA 0.209 56.508 56.287 0.019 0.000 1.077 59 K CB 0.179 32.666 32.500 -0.022 0.000 0.833 59 K HN 0.215 nan 8.250 nan 0.000 0.517 60 L N 1.867 123.112 121.223 0.036 0.000 2.599 60 L HA 0.238 4.578 4.340 0.000 0.000 0.241 60 L C 0.638 177.546 176.870 0.063 0.000 1.207 60 L CA -0.251 54.623 54.840 0.057 0.000 0.987 60 L CB 0.356 42.441 42.059 0.044 0.000 1.318 60 L HN 0.072 nan 8.230 nan 0.000 0.458 61 L N 0.169 121.439 121.223 0.078 0.000 1.995 61 L HA -0.075 4.265 4.340 0.000 0.000 0.206 61 L C 2.104 179.105 176.870 0.218 0.000 1.098 61 L CA 1.156 56.052 54.840 0.094 0.000 0.762 61 L CB -0.219 41.883 42.059 0.072 0.000 0.900 61 L HN 0.461 nan 8.230 nan 0.000 0.441 62 L N 0.297 121.628 121.223 0.179 0.000 1.978 62 L HA -0.190 4.150 4.340 0.000 0.000 0.218 62 L C -0.403 176.593 176.870 0.209 0.000 1.075 62 L CA 1.548 56.489 54.840 0.168 0.000 0.767 62 L CB -2.237 39.863 42.059 0.069 0.000 0.890 62 L HN 0.289 nan 8.230 nan 0.000 0.434 63 P HA -0.203 nan 4.420 nan 0.000 0.226 63 P C 0.134 177.568 177.300 0.222 0.000 1.146 63 P CA 0.879 64.055 63.100 0.126 0.000 0.773 63 P CB -0.071 31.685 31.700 0.094 0.000 0.772 64 Y N -0.828 119.478 120.300 0.011 0.000 2.744 64 Y HA -0.098 4.452 4.550 0.000 0.000 0.408 64 Y C 1.304 177.210 175.900 0.011 0.000 1.102 64 Y CA 1.240 59.346 58.100 0.010 0.000 2.076 64 Y CB -1.840 36.624 38.460 0.008 0.000 1.106 64 Y HN 0.388 nan 8.280 nan 0.000 0.668 65 E N 0.000 120.298 120.200 0.163 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