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 2wri_1_N DATA FIRST_RESID 2 DATA SEQUENCE ARKALIEKAK RTPKFKVRAY TRCVRCGRAR SVYRFFGLCR ICLRELAHKG DATA SEQUENCE QLPGVRKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 R N 1.440 121.951 120.500 0.019 0.000 2.610 3 R HA 0.254 4.594 4.340 -0.000 0.000 0.171 3 R C 1.574 177.889 176.300 0.026 0.000 0.892 3 R CA 0.728 56.843 56.100 0.025 0.000 1.086 3 R CB -0.035 30.276 30.300 0.020 0.000 1.320 3 R HN 0.449 nan 8.270 nan 0.000 0.582 4 K N 0.462 120.873 120.400 0.018 0.000 2.360 4 K HA 0.011 4.331 4.320 -0.000 0.000 0.201 4 K C 1.424 178.033 176.600 0.014 0.000 1.046 4 K CA 1.326 57.622 56.287 0.015 0.000 0.945 4 K CB 0.115 32.621 32.500 0.011 0.000 0.750 4 K HN 0.305 nan 8.250 nan 0.000 0.464 5 A N 0.157 122.987 122.820 0.018 0.000 1.956 5 A HA 0.107 4.427 4.320 -0.000 0.000 0.212 5 A C 1.821 179.420 177.584 0.026 0.000 1.188 5 A CA 0.198 52.244 52.037 0.016 0.000 0.675 5 A CB -0.170 18.838 19.000 0.015 0.000 0.845 5 A HN 0.240 nan 8.150 nan 0.000 0.455 6 L N 0.460 121.708 121.223 0.042 0.000 2.201 6 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 6 L C 2.354 179.268 176.870 0.073 0.000 1.105 6 L CA 1.311 56.197 54.840 0.076 0.000 0.775 6 L CB -0.516 41.600 42.059 0.096 0.000 0.913 6 L HN 0.661 nan 8.230 nan 0.000 0.440 7 I N -4.140 116.455 120.570 0.041 0.000 3.111 7 I HA -0.054 4.116 4.170 -0.000 0.000 0.272 7 I C 2.095 178.200 176.117 -0.019 0.000 1.268 7 I CA 0.849 62.157 61.300 0.013 0.000 1.467 7 I CB -0.189 37.820 38.000 0.014 0.000 1.087 7 I HN 0.114 nan 8.210 nan 0.000 0.467 8 E N 1.919 122.114 120.200 -0.008 0.000 2.075 8 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 8 E C 1.986 178.567 176.600 -0.032 0.000 0.969 8 E CA 0.689 57.078 56.400 -0.020 0.000 0.815 8 E CB -0.096 29.599 29.700 -0.009 0.000 0.776 8 E HN 0.510 nan 8.360 nan 0.000 0.457 9 K N 0.869 121.261 120.400 -0.012 0.000 2.152 9 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 9 K C 1.879 178.440 176.600 -0.065 0.000 1.048 9 K CA 1.191 57.472 56.287 -0.011 0.000 0.933 9 K CB 0.002 32.526 32.500 0.039 0.000 0.721 9 K HN 0.027 nan 8.250 nan 0.000 0.447 10 A N 0.862 123.603 122.820 -0.132 0.000 2.066 10 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 10 A C 1.765 179.202 177.584 -0.246 0.000 1.157 10 A CA 1.008 52.823 52.037 -0.371 0.000 0.670 10 A CB -0.128 18.538 19.000 -0.556 0.000 0.804 10 A HN 0.245 nan 8.150 nan 0.000 0.453 11 K N 0.003 120.320 120.400 -0.138 0.000 1.991 11 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 11 K C 0.321 176.872 176.600 -0.083 0.000 1.045 11 K CA 0.539 56.769 56.287 -0.097 0.000 0.937 11 K CB -0.108 32.356 32.500 -0.061 0.000 0.720 11 K HN 0.353 nan 8.250 nan 0.000 0.438 12 R N 1.819 122.279 120.500 -0.068 0.000 2.446 12 R HA 0.017 4.357 4.340 -0.000 0.000 0.314 12 R C -0.478 175.782 176.300 -0.068 0.000 1.003 12 R CA 0.334 56.401 56.100 -0.056 0.000 1.018 12 R CB 0.352 30.626 30.300 -0.044 0.000 0.945 12 R HN -0.000 nan 8.270 nan 0.000 0.419 13 T N 6.185 120.703 114.554 -0.060 0.000 3.145 13 T HA 0.260 4.610 4.350 -0.000 0.000 0.348 13 T C -1.589 173.081 174.700 -0.050 0.000 1.299 13 T CA -0.950 61.114 62.100 -0.060 0.000 1.037 13 T CB 0.566 69.403 68.868 -0.052 0.000 1.122 13 T HN 0.561 nan 8.240 nan 0.000 0.600 14 P HA 0.640 nan 4.420 nan 0.000 0.332 14 P C -1.222 176.005 177.300 -0.121 0.000 1.233 14 P CA -0.792 62.265 63.100 -0.072 0.000 0.836 14 P CB 1.036 32.693 31.700 -0.073 0.000 1.369 15 K N -0.912 119.382 120.400 -0.177 0.000 7.154 15 K HA -0.162 4.158 4.320 -0.000 0.000 0.575 15 K C -0.179 176.242 176.600 -0.297 0.000 2.583 15 K CA 0.667 56.703 56.287 -0.418 0.000 2.027 15 K CB -1.186 30.897 32.500 -0.694 0.000 2.075 15 K HN 0.533 nan 8.250 nan 0.000 0.267 16 F N 1.497 121.456 119.950 0.015 0.000 2.098 16 F HA -0.259 4.268 4.527 -0.000 0.000 0.457 16 F C 1.992 177.804 175.800 0.020 0.000 0.841 16 F CA 1.080 59.089 58.000 0.015 0.000 1.042 16 F CB -0.721 38.288 39.000 0.015 0.000 0.810 16 F HN 0.578 nan 8.300 nan 0.000 0.512 17 K N 1.637 122.129 120.400 0.153 0.000 2.189 17 K HA -0.253 4.067 4.320 -0.000 0.000 0.207 17 K C 1.708 178.363 176.600 0.091 0.000 1.046 17 K CA 2.012 58.351 56.287 0.086 0.000 0.928 17 K CB -0.935 31.606 32.500 0.069 0.000 0.720 17 K HN 0.634 nan 8.250 nan 0.000 0.458 18 V N -0.138 119.854 119.914 0.130 0.000 2.380 18 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 18 V C 2.262 178.419 176.094 0.106 0.000 1.063 18 V CA 1.759 64.127 62.300 0.114 0.000 1.055 18 V CB -0.691 31.212 31.823 0.133 0.000 0.657 18 V HN 0.321 nan 8.190 nan 0.000 0.455 19 R N 1.419 121.979 120.500 0.099 0.000 2.075 19 R HA 0.213 4.553 4.340 -0.000 0.000 0.232 19 R C 1.479 177.873 176.300 0.157 0.000 1.126 19 R CA 0.928 57.083 56.100 0.092 0.000 0.963 19 R CB -0.677 29.628 30.300 0.007 0.000 0.858 19 R HN 0.650 nan 8.270 nan 0.000 0.435 20 A N 1.801 124.672 122.820 0.086 0.000 2.567 20 A HA 0.045 4.365 4.320 -0.000 0.000 0.240 20 A C -0.403 177.256 177.584 0.126 0.000 1.053 20 A CA 0.405 52.468 52.037 0.043 0.000 0.755 20 A CB -0.341 18.652 19.000 -0.013 0.000 0.978 20 A HN 0.366 nan 8.150 nan 0.000 0.507 21 Y N -0.140 120.157 120.300 -0.006 0.000 2.545 21 Y HA 0.687 5.237 4.550 -0.000 0.000 0.348 21 Y C 0.396 176.296 175.900 0.000 0.000 1.002 21 Y CA -0.832 57.267 58.100 -0.002 0.000 1.039 21 Y CB 0.349 38.806 38.460 -0.005 0.000 1.271 21 Y HN 0.671 nan 8.280 nan 0.000 0.467 22 T N 0.730 115.372 114.554 0.147 0.000 2.888 22 T HA 0.438 4.788 4.350 -0.000 0.000 0.301 22 T C -0.319 174.443 174.700 0.102 0.000 1.001 22 T CA -0.390 61.751 62.100 0.070 0.000 1.147 22 T CB 0.685 69.598 68.868 0.074 0.000 0.931 22 T HN 0.864 nan 8.240 nan 0.000 0.541 23 R N 2.301 122.808 120.500 0.011 0.000 2.538 23 R HA 0.491 4.831 4.340 -0.000 0.000 0.292 23 R C -0.412 175.906 176.300 0.030 0.000 1.008 23 R CA -0.671 55.449 56.100 0.034 0.000 0.896 23 R CB 0.877 31.137 30.300 -0.067 0.000 1.187 23 R HN 0.965 nan 8.270 nan 0.000 0.440 24 C N 3.285 122.616 119.300 0.052 0.000 2.741 24 C HA 0.161 4.621 4.460 -0.000 0.000 0.403 24 C C 1.585 176.599 174.990 0.041 0.000 1.282 24 C CA -0.209 58.842 59.018 0.055 0.000 2.053 24 C CB 0.091 27.866 27.740 0.058 0.000 2.731 24 C HN 0.722 nan 8.230 nan 0.000 0.680 25 V N 4.297 124.240 119.914 0.050 0.000 2.575 25 V HA 0.018 4.138 4.120 -0.000 0.000 0.242 25 V C 2.558 178.673 176.094 0.035 0.000 1.045 25 V CA 1.225 63.548 62.300 0.039 0.000 1.065 25 V CB -0.876 30.976 31.823 0.048 0.000 0.717 25 V HN 0.838 nan 8.190 nan 0.000 0.467 26 R N 0.125 120.650 120.500 0.042 0.000 2.061 26 R HA -0.056 4.284 4.340 -0.000 0.000 0.230 26 R C 1.199 177.515 176.300 0.026 0.000 1.140 26 R CA 1.699 57.818 56.100 0.033 0.000 0.940 26 R CB -0.165 30.155 30.300 0.033 0.000 0.839 26 R HN 0.676 nan 8.270 nan 0.000 0.429 27 C N -2.959 116.357 119.300 0.028 0.000 2.486 27 C HA 0.662 5.122 4.460 -0.000 0.000 0.348 27 C C 1.852 176.859 174.990 0.029 0.000 1.203 27 C CA -0.845 58.188 59.018 0.025 0.000 1.911 27 C CB 0.869 28.622 27.740 0.022 0.000 2.340 27 C HN 0.539 nan 8.230 nan 0.000 0.511 28 G N 0.144 108.961 108.800 0.028 0.000 2.470 28 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.220 28 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.220 28 G C 0.847 175.776 174.900 0.049 0.000 1.121 28 G CA 0.217 45.339 45.100 0.036 0.000 0.766 28 G HN 0.935 nan 8.290 nan 0.000 0.553 29 R N -0.124 120.401 120.500 0.042 0.000 2.627 29 R HA -0.028 4.311 4.340 -0.000 0.000 0.251 29 R C 1.257 177.596 176.300 0.065 0.000 0.897 29 R CA 0.756 56.882 56.100 0.044 0.000 1.053 29 R CB 0.197 30.519 30.300 0.037 0.000 0.878 29 R HN 0.200 nan 8.270 nan 0.000 0.420 30 A N 4.982 127.840 122.820 0.063 0.000 2.127 30 A HA 0.223 4.543 4.320 -0.000 0.000 0.204 30 A C 0.165 177.780 177.584 0.051 0.000 1.243 30 A CA 0.216 52.309 52.037 0.093 0.000 0.887 30 A CB 0.340 19.389 19.000 0.081 0.000 0.933 30 A HN 0.533 nan 8.150 nan 0.000 0.479 31 R N 0.039 120.550 120.500 0.018 0.000 2.474 31 R HA 0.510 4.850 4.340 -0.000 0.000 0.295 31 R C -0.488 175.798 176.300 -0.024 0.000 0.980 31 R CA 0.012 56.107 56.100 -0.009 0.000 0.934 31 R CB 0.999 31.290 30.300 -0.016 0.000 1.101 31 R HN 0.256 nan 8.270 nan 0.000 0.469 32 S N 0.119 115.777 115.700 -0.070 0.000 3.884 32 S HA -0.107 4.363 4.470 -0.000 0.000 0.374 32 S C -0.374 174.136 174.600 -0.150 0.000 0.971 32 S CA 0.208 58.323 58.200 -0.140 0.000 1.152 32 S CB -0.932 62.231 63.200 -0.061 0.000 0.877 32 S HN 0.415 nan 8.310 nan 0.000 0.491 33 V N 2.708 122.540 119.914 -0.137 0.000 2.311 33 V HA 0.310 4.430 4.120 -0.000 0.000 0.275 33 V C 0.094 176.144 176.094 -0.075 0.000 1.022 33 V CA -0.552 61.728 62.300 -0.034 0.000 0.830 33 V CB 0.355 32.197 31.823 0.032 0.000 1.012 33 V HN 0.502 nan 8.190 nan 0.000 0.452 34 Y N 5.331 125.672 120.300 0.067 0.000 2.605 34 Y HA 0.122 4.672 4.550 -0.000 0.000 0.336 34 Y C 1.833 177.853 175.900 0.200 0.000 1.111 34 Y CA 0.016 58.188 58.100 0.120 0.000 1.422 34 Y CB 0.239 38.750 38.460 0.086 0.000 1.193 34 Y HN 0.568 nan 8.280 nan 0.000 0.526 35 R N 1.893 122.548 120.500 0.259 0.000 2.115 35 R HA -0.296 4.044 4.340 -0.000 0.000 0.239 35 R C 1.833 178.312 176.300 0.297 0.000 1.133 35 R CA 2.163 58.392 56.100 0.216 0.000 0.935 35 R CB -0.795 29.599 30.300 0.158 0.000 0.853 35 R HN 0.678 nan 8.270 nan 0.000 0.433 36 F N 0.974 121.056 119.950 0.219 0.000 2.063 36 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 36 F C 1.939 177.811 175.800 0.120 0.000 1.105 36 F CA 1.630 59.731 58.000 0.169 0.000 1.215 36 F CB -0.443 38.707 39.000 0.250 0.000 0.972 36 F HN -0.079 nan 8.300 nan 0.000 0.483 37 F N -0.618 119.628 119.950 0.495 0.000 2.530 37 F HA 0.247 4.774 4.527 -0.000 0.000 0.292 37 F C 1.953 177.861 175.800 0.180 0.000 1.109 37 F CA 0.577 58.764 58.000 0.313 0.000 1.450 37 F CB -0.472 38.638 39.000 0.185 0.000 1.114 37 F HN 0.094 nan 8.300 nan 0.000 0.560 38 G N 1.826 110.839 108.800 0.355 0.000 2.198 38 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 38 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 38 G C -0.405 174.613 174.900 0.197 0.000 1.042 38 G CA -0.048 45.176 45.100 0.207 0.000 0.791 38 G HN 0.284 nan 8.290 nan 0.000 0.502 39 L N -0.562 120.808 121.223 0.245 0.000 2.409 39 L HA 0.594 4.934 4.340 -0.000 0.000 0.262 39 L C 1.339 178.315 176.870 0.177 0.000 0.992 39 L CA -1.144 53.800 54.840 0.174 0.000 0.817 39 L CB 2.159 44.306 42.059 0.147 0.000 1.350 39 L HN 0.497 nan 8.230 nan 0.000 0.411 40 C N 0.075 119.444 119.300 0.115 0.000 2.580 40 C HA 0.336 4.796 4.460 -0.000 0.000 0.371 40 C C 1.808 176.884 174.990 0.143 0.000 1.308 40 C CA -0.656 58.428 59.018 0.110 0.000 2.428 40 C CB 0.542 28.317 27.740 0.059 0.000 2.529 40 C HN 1.033 nan 8.230 nan 0.000 0.657 41 R N 0.886 121.496 120.500 0.184 0.000 2.200 41 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 41 R C 1.304 177.622 176.300 0.029 0.000 1.127 41 R CA 1.621 57.845 56.100 0.206 0.000 0.989 41 R CB -0.635 29.802 30.300 0.230 0.000 0.869 41 R HN 0.696 nan 8.270 nan 0.000 0.459 42 I N 0.451 121.029 120.570 0.014 0.000 2.206 42 I HA -0.147 4.023 4.170 -0.000 0.000 0.239 42 I C 1.961 178.045 176.117 -0.056 0.000 1.078 42 I CA 0.336 61.621 61.300 -0.025 0.000 1.367 42 I CB -1.020 36.975 38.000 -0.009 0.000 1.078 42 I HN 0.294 nan 8.210 nan 0.000 0.413 43 C N 0.646 119.926 119.300 -0.033 0.000 2.425 43 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 43 C C 2.749 177.687 174.990 -0.088 0.000 1.280 43 C CA 0.259 59.253 59.018 -0.040 0.000 1.744 43 C CB -1.213 26.526 27.740 -0.002 0.000 1.989 43 C HN 0.545 nan 8.230 nan 0.000 0.491 44 L N 2.038 123.186 121.223 -0.125 0.000 2.051 44 L HA -0.191 4.149 4.340 -0.000 0.000 0.214 44 L C 2.547 179.252 176.870 -0.276 0.000 1.076 44 L CA 2.121 56.800 54.840 -0.267 0.000 0.758 44 L CB -1.029 40.774 42.059 -0.425 0.000 0.890 44 L HN 0.325 nan 8.230 nan 0.000 0.433 45 R N -0.664 119.679 120.500 -0.261 0.000 2.073 45 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 45 R C 2.202 178.258 176.300 -0.407 0.000 1.120 45 R CA 1.235 57.114 56.100 -0.368 0.000 0.967 45 R CB -0.187 29.909 30.300 -0.340 0.000 0.862 45 R HN 0.533 nan 8.270 nan 0.000 0.436 46 E N 0.242 120.306 120.200 -0.228 0.000 2.171 46 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 46 E C 1.854 178.410 176.600 -0.074 0.000 0.997 46 E CA 1.381 57.700 56.400 -0.134 0.000 0.810 46 E CB 0.023 29.685 29.700 -0.063 0.000 0.738 46 E HN 0.417 nan 8.360 nan 0.000 0.467 47 L N -0.149 121.031 121.223 -0.071 0.000 2.130 47 L HA 0.050 4.390 4.340 -0.000 0.000 0.200 47 L C 2.645 179.524 176.870 0.016 0.000 1.075 47 L CA 0.576 55.412 54.840 -0.007 0.000 0.768 47 L CB -0.583 41.484 42.059 0.013 0.000 0.933 47 L HN 0.032 nan 8.230 nan 0.000 0.451 48 A N 0.147 122.950 122.820 -0.027 0.000 1.954 48 A HA -0.332 3.988 4.320 -0.000 0.000 0.222 48 A C 2.080 179.750 177.584 0.143 0.000 1.199 48 A CA 2.400 54.453 52.037 0.026 0.000 0.657 48 A CB -1.017 17.957 19.000 -0.043 0.000 0.823 48 A HN 0.464 nan 8.150 nan 0.000 0.463 49 H N -0.342 118.717 119.070 -0.019 0.000 2.353 49 H HA -0.012 4.544 4.556 -0.000 0.000 0.300 49 H C 1.813 177.139 175.328 -0.003 0.000 1.090 49 H CA 1.609 57.650 56.048 -0.012 0.000 1.327 49 H CB -0.189 29.565 29.762 -0.014 0.000 1.383 49 H HN 0.567 nan 8.280 nan 0.000 0.508 50 K N -0.362 120.118 120.400 0.134 0.000 2.486 50 K HA 0.048 4.368 4.320 -0.000 0.000 0.194 50 K C 1.021 177.656 176.600 0.059 0.000 1.033 50 K CA 0.552 56.883 56.287 0.075 0.000 1.004 50 K CB 0.369 32.903 32.500 0.057 0.000 0.798 50 K HN 0.447 nan 8.250 nan 0.000 0.495 51 G N 1.904 110.745 108.800 0.068 0.000 2.155 51 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.257 51 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.257 51 G C 0.443 175.376 174.900 0.054 0.000 0.983 51 G CA 0.319 45.453 45.100 0.056 0.000 0.676 51 G HN 0.442 nan 8.290 nan 0.000 0.528 52 Q N -0.702 119.133 119.800 0.058 0.000 2.387 52 Q HA 0.334 4.674 4.340 -0.000 0.000 0.211 52 Q C 0.631 176.680 176.000 0.081 0.000 0.952 52 Q CA 0.279 56.117 55.803 0.059 0.000 0.957 52 Q CB 0.135 28.906 28.738 0.054 0.000 1.002 52 Q HN 0.586 nan 8.270 nan 0.000 0.502 53 L N 1.856 123.137 121.223 0.096 0.000 2.324 53 L HA 0.380 4.720 4.340 -0.000 0.000 0.274 53 L C -2.317 174.615 176.870 0.104 0.000 1.012 53 L CA -2.229 52.700 54.840 0.148 0.000 0.859 53 L CB 1.115 43.305 42.059 0.217 0.000 1.224 53 L HN -0.186 nan 8.230 nan 0.000 0.429 54 P HA -0.061 nan 4.420 nan 0.000 0.259 54 P C 1.050 178.377 177.300 0.045 0.000 1.163 54 P CA 0.977 64.103 63.100 0.045 0.000 0.760 54 P CB 0.653 32.369 31.700 0.027 0.000 0.762 55 G N 1.748 110.570 108.800 0.036 0.000 2.284 55 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.268 55 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.268 55 G C 0.380 175.300 174.900 0.034 0.000 0.980 55 G CA 0.302 45.420 45.100 0.030 0.000 0.631 55 G HN 0.557 nan 8.290 nan 0.000 0.548 56 V N 1.229 121.176 119.914 0.054 0.000 2.637 56 V HA 0.576 4.696 4.120 -0.000 0.000 0.296 56 V C 0.725 176.842 176.094 0.038 0.000 1.046 56 V CA 0.780 63.113 62.300 0.054 0.000 1.066 56 V CB 1.405 33.288 31.823 0.100 0.000 0.968 56 V HN 0.714 nan 8.190 nan 0.000 0.483 57 R N 3.302 123.817 120.500 0.026 0.000 2.604 57 R HA 0.254 4.594 4.340 -0.000 0.000 0.261 57 R C -0.883 175.438 176.300 0.036 0.000 1.080 57 R CA -0.955 55.164 56.100 0.032 0.000 0.917 57 R CB 1.165 31.482 30.300 0.027 0.000 1.252 57 R HN 0.550 nan 8.270 nan 0.000 0.456 58 K N 1.990 122.417 120.400 0.045 0.000 2.513 58 K HA -0.022 4.298 4.320 -0.000 0.000 0.275 58 K C -0.645 175.997 176.600 0.070 0.000 1.025 58 K CA 0.911 57.230 56.287 0.054 0.000 1.125 58 K CB 0.466 32.986 32.500 0.032 0.000 0.843 58 K HN 0.635 nan 8.250 nan 0.000 0.486 59 A N 2.721 125.607 122.820 0.109 0.000 2.294 59 A HA 0.677 4.997 4.320 -0.000 0.000 0.330 59 A C -0.627 177.104 177.584 0.246 0.000 1.133 59 A CA -0.415 51.733 52.037 0.185 0.000 0.836 59 A CB 1.100 20.245 19.000 0.243 0.000 1.190 59 A HN 0.618 nan 8.150 nan 0.000 0.492 60 S N -0.733 115.171 115.700 0.339 0.000 2.547 60 S HA 0.745 5.215 4.470 -0.000 0.000 0.270 60 S C -1.270 173.617 174.600 0.478 0.000 1.150 60 S CA -0.192 58.174 58.200 0.276 0.000 0.850 60 S CB 1.220 64.487 63.200 0.110 0.000 1.118 60 S HN 1.585 nan 8.310 nan 0.000 0.461 61 W N 0.000 121.298 121.300 -0.003 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.344 57.345 -0.002 0.000 1.226 61 W CB 0.000 29.460 29.460 -0.001 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535