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 2wrk_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 0.011 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 R N 1.441 121.952 120.500 0.019 0.000 2.789 3 R HA 0.254 4.594 4.340 -0.000 0.000 0.166 3 R C 1.596 177.911 176.300 0.026 0.000 0.957 3 R CA 0.725 56.840 56.100 0.024 0.000 1.084 3 R CB -0.043 30.268 30.300 0.020 0.000 1.312 3 R HN 0.451 nan 8.270 nan 0.000 0.546 4 K N 0.472 120.883 120.400 0.019 0.000 2.360 4 K HA 0.004 4.324 4.320 -0.000 0.000 0.201 4 K C 1.460 178.069 176.600 0.015 0.000 1.046 4 K CA 1.381 57.678 56.287 0.016 0.000 0.945 4 K CB 0.096 32.602 32.500 0.011 0.000 0.750 4 K HN 0.305 nan 8.250 nan 0.000 0.464 5 A N 0.176 123.007 122.820 0.018 0.000 1.956 5 A HA 0.100 4.420 4.320 -0.000 0.000 0.212 5 A C 1.836 179.436 177.584 0.026 0.000 1.188 5 A CA 0.244 52.291 52.037 0.017 0.000 0.675 5 A CB -0.176 18.833 19.000 0.015 0.000 0.845 5 A HN 0.243 nan 8.150 nan 0.000 0.455 6 L N 0.402 121.650 121.223 0.042 0.000 2.201 6 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 6 L C 2.359 179.275 176.870 0.077 0.000 1.105 6 L CA 1.300 56.187 54.840 0.078 0.000 0.775 6 L CB -0.503 41.614 42.059 0.096 0.000 0.913 6 L HN 0.663 nan 8.230 nan 0.000 0.440 7 I N -4.122 116.474 120.570 0.043 0.000 3.111 7 I HA -0.054 4.116 4.170 -0.000 0.000 0.272 7 I C 2.100 178.208 176.117 -0.016 0.000 1.268 7 I CA 0.853 62.163 61.300 0.016 0.000 1.467 7 I CB -0.184 37.826 38.000 0.017 0.000 1.087 7 I HN 0.112 nan 8.210 nan 0.000 0.467 8 E N 1.924 122.121 120.200 -0.006 0.000 2.075 8 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 8 E C 1.990 178.573 176.600 -0.029 0.000 0.969 8 E CA 0.709 57.099 56.400 -0.018 0.000 0.815 8 E CB -0.111 29.585 29.700 -0.007 0.000 0.776 8 E HN 0.510 nan 8.360 nan 0.000 0.457 9 K N 0.863 121.257 120.400 -0.010 0.000 2.152 9 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 9 K C 1.891 178.454 176.600 -0.061 0.000 1.048 9 K CA 1.229 57.511 56.287 -0.008 0.000 0.933 9 K CB -0.008 32.517 32.500 0.042 0.000 0.721 9 K HN 0.031 nan 8.250 nan 0.000 0.447 10 A N 0.867 123.611 122.820 -0.125 0.000 2.066 10 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 10 A C 1.773 179.211 177.584 -0.243 0.000 1.157 10 A CA 1.041 52.860 52.037 -0.363 0.000 0.670 10 A CB -0.139 18.535 19.000 -0.543 0.000 0.804 10 A HN 0.250 nan 8.150 nan 0.000 0.453 11 K N 0.005 120.324 120.400 -0.136 0.000 1.991 11 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 11 K C 0.326 176.877 176.600 -0.082 0.000 1.045 11 K CA 0.567 56.797 56.287 -0.095 0.000 0.937 11 K CB -0.113 32.351 32.500 -0.059 0.000 0.720 11 K HN 0.355 nan 8.250 nan 0.000 0.438 12 R N 1.820 122.279 120.500 -0.068 0.000 2.446 12 R HA 0.016 4.356 4.340 -0.000 0.000 0.314 12 R C -0.471 175.788 176.300 -0.068 0.000 1.003 12 R CA 0.330 56.397 56.100 -0.056 0.000 1.018 12 R CB 0.341 30.614 30.300 -0.045 0.000 0.945 12 R HN 0.002 nan 8.270 nan 0.000 0.419 13 T N 6.167 120.685 114.554 -0.061 0.000 3.145 13 T HA 0.250 4.600 4.350 -0.000 0.000 0.348 13 T C -1.579 173.090 174.700 -0.052 0.000 1.299 13 T CA -0.954 61.109 62.100 -0.062 0.000 1.037 13 T CB 0.518 69.353 68.868 -0.054 0.000 1.122 13 T HN 0.558 nan 8.240 nan 0.000 0.600 14 P HA 0.638 nan 4.420 nan 0.000 0.332 14 P C -1.196 176.029 177.300 -0.126 0.000 1.233 14 P CA -0.785 62.270 63.100 -0.075 0.000 0.836 14 P CB 1.028 32.683 31.700 -0.076 0.000 1.369 15 K N -0.935 119.354 120.400 -0.184 0.000 7.154 15 K HA -0.162 4.158 4.320 -0.000 0.000 0.575 15 K C -0.184 176.228 176.600 -0.313 0.000 2.583 15 K CA 0.659 56.687 56.287 -0.433 0.000 2.027 15 K CB -1.190 30.889 32.500 -0.702 0.000 2.075 15 K HN 0.536 nan 8.250 nan 0.000 0.267 16 F N 1.525 121.484 119.950 0.015 0.000 2.098 16 F HA -0.259 4.268 4.527 -0.000 0.000 0.457 16 F C 1.993 177.805 175.800 0.019 0.000 0.841 16 F CA 1.081 59.090 58.000 0.015 0.000 1.042 16 F CB -0.722 38.286 39.000 0.015 0.000 0.810 16 F HN 0.579 nan 8.300 nan 0.000 0.512 17 K N 1.633 122.125 120.400 0.153 0.000 2.189 17 K HA -0.259 4.061 4.320 -0.000 0.000 0.207 17 K C 1.704 178.359 176.600 0.091 0.000 1.046 17 K CA 2.030 58.368 56.287 0.086 0.000 0.928 17 K CB -0.947 31.594 32.500 0.068 0.000 0.720 17 K HN 0.635 nan 8.250 nan 0.000 0.458 18 V N -0.159 119.834 119.914 0.131 0.000 2.380 18 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 18 V C 2.280 178.438 176.094 0.107 0.000 1.063 18 V CA 1.771 64.139 62.300 0.115 0.000 1.055 18 V CB -0.696 31.208 31.823 0.135 0.000 0.657 18 V HN 0.322 nan 8.190 nan 0.000 0.455 19 R N 1.438 121.998 120.500 0.101 0.000 2.075 19 R HA 0.197 4.537 4.340 -0.000 0.000 0.232 19 R C 1.489 177.883 176.300 0.157 0.000 1.126 19 R CA 0.961 57.117 56.100 0.094 0.000 0.963 19 R CB -0.709 29.596 30.300 0.009 0.000 0.858 19 R HN 0.655 nan 8.270 nan 0.000 0.435 20 A N 1.732 124.602 122.820 0.083 0.000 2.584 20 A HA 0.047 4.367 4.320 -0.000 0.000 0.239 20 A C -0.396 177.262 177.584 0.122 0.000 1.043 20 A CA 0.431 52.490 52.037 0.038 0.000 0.756 20 A CB -0.318 18.671 19.000 -0.018 0.000 0.963 20 A HN 0.371 nan 8.150 nan 0.000 0.511 21 Y N -0.286 120.011 120.300 -0.006 0.000 2.576 21 Y HA 0.684 5.234 4.550 -0.000 0.000 0.346 21 Y C 0.379 176.279 175.900 0.001 0.000 1.018 21 Y CA -0.826 57.272 58.100 -0.002 0.000 1.050 21 Y CB 0.348 38.806 38.460 -0.004 0.000 1.280 21 Y HN 0.684 nan 8.280 nan 0.000 0.474 22 T N 0.683 115.324 114.554 0.144 0.000 2.888 22 T HA 0.442 4.792 4.350 -0.000 0.000 0.301 22 T C -0.321 174.442 174.700 0.105 0.000 1.001 22 T CA -0.382 61.759 62.100 0.069 0.000 1.147 22 T CB 0.682 69.594 68.868 0.074 0.000 0.931 22 T HN 0.865 nan 8.240 nan 0.000 0.541 23 R N 2.362 122.870 120.500 0.012 0.000 2.538 23 R HA 0.488 4.828 4.340 -0.000 0.000 0.292 23 R C -0.389 175.930 176.300 0.031 0.000 1.008 23 R CA -0.664 55.458 56.100 0.037 0.000 0.896 23 R CB 0.846 31.109 30.300 -0.061 0.000 1.187 23 R HN 0.966 nan 8.270 nan 0.000 0.440 24 C N 3.260 122.593 119.300 0.054 0.000 2.775 24 C HA 0.152 4.612 4.460 -0.000 0.000 0.391 24 C C 1.595 176.610 174.990 0.042 0.000 1.295 24 C CA -0.196 58.856 59.018 0.057 0.000 2.119 24 C CB 0.091 27.867 27.740 0.060 0.000 2.705 24 C HN 0.724 nan 8.230 nan 0.000 0.710 25 V N 4.211 124.155 119.914 0.051 0.000 2.492 25 V HA 0.017 4.137 4.120 -0.000 0.000 0.241 25 V C 2.559 178.675 176.094 0.036 0.000 1.041 25 V CA 1.218 63.542 62.300 0.039 0.000 1.057 25 V CB -0.887 30.965 31.823 0.048 0.000 0.711 25 V HN 0.837 nan 8.190 nan 0.000 0.468 26 R N 0.161 120.687 120.500 0.043 0.000 2.061 26 R HA -0.068 4.272 4.340 -0.000 0.000 0.230 26 R C 1.200 177.516 176.300 0.027 0.000 1.140 26 R CA 1.738 57.858 56.100 0.034 0.000 0.940 26 R CB -0.193 30.127 30.300 0.034 0.000 0.839 26 R HN 0.677 nan 8.270 nan 0.000 0.429 27 C N -2.885 116.432 119.300 0.029 0.000 2.486 27 C HA 0.660 5.120 4.460 -0.000 0.000 0.348 27 C C 1.855 176.863 174.990 0.030 0.000 1.203 27 C CA -0.847 58.186 59.018 0.025 0.000 1.911 27 C CB 0.888 28.641 27.740 0.022 0.000 2.340 27 C HN 0.549 nan 8.230 nan 0.000 0.511 28 G N 0.246 109.064 108.800 0.029 0.000 2.470 28 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.220 28 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.220 28 G C 0.855 175.785 174.900 0.049 0.000 1.121 28 G CA 0.254 45.376 45.100 0.037 0.000 0.766 28 G HN 0.945 nan 8.290 nan 0.000 0.553 29 R N -0.126 120.399 120.500 0.042 0.000 2.627 29 R HA -0.027 4.313 4.340 -0.000 0.000 0.251 29 R C 1.259 177.597 176.300 0.064 0.000 0.897 29 R CA 0.762 56.889 56.100 0.044 0.000 1.053 29 R CB 0.193 30.515 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 0.062 0.000 2.127 30 A HA 0.224 4.544 4.320 -0.000 0.000 0.204 30 A C 0.171 177.785 177.584 0.050 0.000 1.243 30 A CA 0.219 52.310 52.037 0.091 0.000 0.887 30 A CB 0.339 19.385 19.000 0.077 0.000 0.933 30 A HN 0.539 nan 8.150 nan 0.000 0.479 31 R N 0.021 120.532 120.500 0.018 0.000 2.474 31 R HA 0.511 4.851 4.340 -0.000 0.000 0.295 31 R C -0.477 175.809 176.300 -0.023 0.000 0.980 31 R CA 0.019 56.114 56.100 -0.009 0.000 0.934 31 R CB 0.998 31.289 30.300 -0.016 0.000 1.101 31 R HN 0.257 nan 8.270 nan 0.000 0.469 32 S N 0.074 115.732 115.700 -0.069 0.000 3.884 32 S HA -0.107 4.363 4.470 -0.000 0.000 0.374 32 S C -0.372 174.138 174.600 -0.149 0.000 0.971 32 S CA 0.211 58.327 58.200 -0.140 0.000 1.152 32 S CB -0.958 62.206 63.200 -0.060 0.000 0.877 32 S HN 0.413 nan 8.310 nan 0.000 0.491 33 V N 2.674 122.508 119.914 -0.135 0.000 2.311 33 V HA 0.312 4.432 4.120 -0.000 0.000 0.275 33 V C 0.092 176.143 176.094 -0.072 0.000 1.022 33 V CA -0.553 61.729 62.300 -0.031 0.000 0.830 33 V CB 0.345 32.188 31.823 0.034 0.000 1.012 33 V HN 0.498 nan 8.190 nan 0.000 0.452 34 Y N 5.285 125.629 120.300 0.072 0.000 2.605 34 Y HA 0.134 4.684 4.550 -0.000 0.000 0.336 34 Y C 1.829 177.850 175.900 0.203 0.000 1.111 34 Y CA -0.017 58.158 58.100 0.125 0.000 1.422 34 Y CB 0.266 38.785 38.460 0.099 0.000 1.193 34 Y HN 0.566 nan 8.280 nan 0.000 0.526 35 R N 1.883 122.542 120.500 0.264 0.000 2.115 35 R HA -0.293 4.047 4.340 -0.000 0.000 0.239 35 R C 1.822 178.299 176.300 0.294 0.000 1.133 35 R CA 2.146 58.375 56.100 0.216 0.000 0.935 35 R CB -0.781 29.613 30.300 0.157 0.000 0.853 35 R HN 0.674 nan 8.270 nan 0.000 0.433 36 F N 1.010 121.090 119.950 0.217 0.000 2.063 36 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 36 F C 1.953 177.817 175.800 0.107 0.000 1.105 36 F CA 1.615 59.712 58.000 0.162 0.000 1.215 36 F CB -0.461 38.686 39.000 0.245 0.000 0.972 36 F HN -0.088 nan 8.300 nan 0.000 0.483 37 F N -0.536 119.714 119.950 0.501 0.000 2.473 37 F HA 0.239 4.766 4.527 -0.000 0.000 0.294 37 F C 1.959 177.867 175.800 0.180 0.000 1.103 37 F CA 0.619 58.808 58.000 0.315 0.000 1.442 37 F CB -0.528 38.583 39.000 0.183 0.000 1.097 37 F HN 0.103 nan 8.300 nan 0.000 0.547 38 G N 1.800 110.813 108.800 0.355 0.000 2.225 38 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.264 38 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.264 38 G C -0.431 174.588 174.900 0.199 0.000 1.060 38 G CA -0.083 45.141 45.100 0.207 0.000 0.833 38 G HN 0.283 nan 8.290 nan 0.000 0.498 39 L N -0.493 120.880 121.223 0.250 0.000 2.409 39 L HA 0.584 4.924 4.340 -0.000 0.000 0.262 39 L C 1.340 178.320 176.870 0.183 0.000 0.992 39 L CA -1.143 53.805 54.840 0.179 0.000 0.817 39 L CB 2.168 44.319 42.059 0.153 0.000 1.350 39 L HN 0.514 nan 8.230 nan 0.000 0.411 40 C N 0.275 119.646 119.300 0.119 0.000 2.656 40 C HA 0.323 4.783 4.460 -0.000 0.000 0.391 40 C C 1.820 176.895 174.990 0.143 0.000 1.300 40 C CA -0.644 58.441 59.018 0.112 0.000 2.302 40 C CB 0.547 28.323 27.740 0.061 0.000 2.655 40 C HN 1.037 nan 8.230 nan 0.000 0.656 41 R N 1.032 121.642 120.500 0.184 0.000 2.200 41 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 41 R C 1.289 177.606 176.300 0.029 0.000 1.127 41 R CA 1.619 57.842 56.100 0.205 0.000 0.989 41 R CB -0.635 29.805 30.300 0.232 0.000 0.869 41 R HN 0.700 nan 8.270 nan 0.000 0.459 42 I N 0.414 120.993 120.570 0.014 0.000 2.296 42 I HA -0.141 4.029 4.170 -0.000 0.000 0.242 42 I C 1.949 178.033 176.117 -0.056 0.000 1.087 42 I CA 0.292 61.577 61.300 -0.025 0.000 1.393 42 I CB -1.015 36.979 38.000 -0.009 0.000 1.093 42 I HN 0.292 nan 8.210 nan 0.000 0.421 43 C N 0.647 119.927 119.300 -0.032 0.000 2.425 43 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 43 C C 2.748 177.685 174.990 -0.088 0.000 1.280 43 C CA 0.267 59.261 59.018 -0.040 0.000 1.744 43 C CB -1.220 26.520 27.740 -0.001 0.000 1.989 43 C HN 0.542 nan 8.230 nan 0.000 0.491 44 L N 2.040 123.188 121.223 -0.125 0.000 2.021 44 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 44 L C 2.556 179.259 176.870 -0.278 0.000 1.074 44 L CA 2.137 56.816 54.840 -0.268 0.000 0.760 44 L CB -1.049 40.758 42.059 -0.421 0.000 0.889 44 L HN 0.324 nan 8.230 nan 0.000 0.433 45 R N -0.651 119.691 120.500 -0.264 0.000 2.073 45 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 45 R C 2.208 178.261 176.300 -0.411 0.000 1.120 45 R CA 1.289 57.167 56.100 -0.370 0.000 0.967 45 R CB -0.198 29.897 30.300 -0.340 0.000 0.862 45 R HN 0.538 nan 8.270 nan 0.000 0.436 46 E N 0.230 120.291 120.200 -0.233 0.000 2.171 46 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 46 E C 1.859 178.413 176.600 -0.078 0.000 0.997 46 E CA 1.384 57.701 56.400 -0.139 0.000 0.810 46 E CB 0.016 29.676 29.700 -0.066 0.000 0.738 46 E HN 0.418 nan 8.360 nan 0.000 0.467 47 L N -0.158 121.020 121.223 -0.075 0.000 2.121 47 L HA 0.046 4.386 4.340 -0.000 0.000 0.200 47 L C 2.646 179.524 176.870 0.013 0.000 1.077 47 L CA 0.580 55.414 54.840 -0.010 0.000 0.766 47 L CB -0.592 41.474 42.059 0.011 0.000 0.931 47 L HN 0.034 nan 8.230 nan 0.000 0.452 48 A N 0.129 122.930 122.820 -0.030 0.000 1.954 48 A HA -0.332 3.988 4.320 -0.000 0.000 0.222 48 A C 2.076 179.745 177.584 0.141 0.000 1.199 48 A CA 2.395 54.447 52.037 0.024 0.000 0.657 48 A CB -1.014 17.958 19.000 -0.046 0.000 0.823 48 A HN 0.465 nan 8.150 nan 0.000 0.463 49 H N -0.315 118.742 119.070 -0.021 0.000 2.353 49 H HA -0.015 4.541 4.556 -0.000 0.000 0.300 49 H C 1.806 177.132 175.328 -0.003 0.000 1.090 49 H CA 1.616 57.656 56.048 -0.013 0.000 1.327 49 H CB -0.206 29.547 29.762 -0.015 0.000 1.383 49 H HN 0.563 nan 8.280 nan 0.000 0.508 50 K N -0.279 120.201 120.400 0.134 0.000 2.504 50 K HA 0.038 4.358 4.320 -0.000 0.000 0.195 50 K C 1.033 177.669 176.600 0.058 0.000 1.036 50 K CA 0.555 56.887 56.287 0.075 0.000 0.984 50 K CB 0.314 32.848 32.500 0.056 0.000 0.788 50 K HN 0.457 nan 8.250 nan 0.000 0.488 51 G N 1.901 110.742 108.800 0.068 0.000 2.155 51 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 51 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 51 G C 0.458 175.391 174.900 0.055 0.000 0.983 51 G CA 0.352 45.486 45.100 0.056 0.000 0.676 51 G HN 0.450 nan 8.290 nan 0.000 0.528 52 Q N -0.704 119.131 119.800 0.058 0.000 2.387 52 Q HA 0.323 4.663 4.340 -0.000 0.000 0.211 52 Q C 0.633 176.682 176.000 0.082 0.000 0.952 52 Q CA 0.293 56.132 55.803 0.059 0.000 0.957 52 Q CB 0.111 28.881 28.738 0.054 0.000 1.002 52 Q HN 0.588 nan 8.270 nan 0.000 0.502 53 L N 1.843 123.124 121.223 0.096 0.000 2.324 53 L HA 0.376 4.716 4.340 -0.000 0.000 0.274 53 L C -2.315 174.618 176.870 0.106 0.000 1.012 53 L CA -2.231 52.699 54.840 0.149 0.000 0.859 53 L CB 1.110 43.300 42.059 0.217 0.000 1.224 53 L HN -0.185 nan 8.230 nan 0.000 0.429 54 P HA -0.063 nan 4.420 nan 0.000 0.259 54 P C 1.059 178.387 177.300 0.047 0.000 1.163 54 P CA 0.984 64.112 63.100 0.047 0.000 0.760 54 P CB 0.645 32.362 31.700 0.029 0.000 0.762 55 G N 1.761 110.584 108.800 0.038 0.000 2.284 55 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.268 55 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.268 55 G C 0.388 175.309 174.900 0.035 0.000 0.980 55 G CA 0.308 45.426 45.100 0.031 0.000 0.631 55 G HN 0.558 nan 8.290 nan 0.000 0.548 56 V N 1.203 121.150 119.914 0.055 0.000 2.637 56 V HA 0.571 4.691 4.120 -0.000 0.000 0.296 56 V C 0.731 176.848 176.094 0.038 0.000 1.046 56 V CA 0.802 63.134 62.300 0.054 0.000 1.066 56 V CB 1.411 33.295 31.823 0.102 0.000 0.968 56 V HN 0.718 nan 8.190 nan 0.000 0.483 57 R N 3.263 123.777 120.500 0.024 0.000 2.604 57 R HA 0.248 4.588 4.340 -0.000 0.000 0.261 57 R C -0.889 175.432 176.300 0.035 0.000 1.080 57 R CA -0.952 55.166 56.100 0.031 0.000 0.917 57 R CB 1.143 31.459 30.300 0.026 0.000 1.252 57 R HN 0.553 nan 8.270 nan 0.000 0.456 58 K N 2.005 122.432 120.400 0.044 0.000 2.513 58 K HA -0.029 4.291 4.320 -0.000 0.000 0.275 58 K C -0.651 175.990 176.600 0.069 0.000 1.025 58 K CA 0.922 57.241 56.287 0.052 0.000 1.125 58 K CB 0.441 32.960 32.500 0.030 0.000 0.843 58 K HN 0.632 nan 8.250 nan 0.000 0.486 59 A N 2.774 125.659 122.820 0.108 0.000 2.306 59 A HA 0.661 4.981 4.320 -0.000 0.000 0.330 59 A C -0.605 177.129 177.584 0.250 0.000 1.146 59 A CA -0.407 51.742 52.037 0.187 0.000 0.827 59 A CB 1.075 20.222 19.000 0.245 0.000 1.178 59 A HN 0.615 nan 8.150 nan 0.000 0.490 60 S N -0.617 115.288 115.700 0.341 0.000 2.547 60 S HA 0.752 5.222 4.470 -0.000 0.000 0.270 60 S C -1.264 173.620 174.600 0.473 0.000 1.150 60 S CA -0.204 58.160 58.200 0.274 0.000 0.850 60 S CB 1.229 64.495 63.200 0.110 0.000 1.118 60 S HN 1.568 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 29.459 29.460 -0.001 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535