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 3ohc_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 0.000 177.598 177.584 0.024 0.000 1.274 2 A CA 0.000 52.048 52.037 0.019 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 R N -0.429 120.085 120.500 0.024 0.000 2.310 3 R HA 0.178 4.518 4.340 -0.000 0.000 0.199 3 R C 1.757 178.077 176.300 0.032 0.000 0.891 3 R CA 1.048 57.166 56.100 0.030 0.000 1.060 3 R CB 0.105 30.421 30.300 0.026 0.000 1.188 3 R HN 0.264 nan 8.270 nan 0.000 0.607 4 K N 0.995 121.410 120.400 0.025 0.000 1.991 4 K HA 0.079 4.399 4.320 -0.000 0.000 0.207 4 K C 1.716 178.331 176.600 0.025 0.000 1.045 4 K CA 1.762 58.062 56.287 0.023 0.000 0.937 4 K CB -0.315 32.196 32.500 0.017 0.000 0.720 4 K HN 0.167 nan 8.250 nan 0.000 0.438 5 A N 0.392 123.226 122.820 0.025 0.000 2.186 5 A HA -0.081 4.238 4.320 -0.000 0.000 0.219 5 A C 1.900 179.504 177.584 0.035 0.000 1.159 5 A CA 1.299 53.351 52.037 0.025 0.000 0.680 5 A CB -0.639 18.375 19.000 0.023 0.000 0.787 5 A HN 0.350 nan 8.150 nan 0.000 0.467 6 L N -0.416 120.835 121.223 0.046 0.000 2.477 6 L HA 0.072 4.412 4.340 -0.000 0.000 0.220 6 L C 2.297 179.208 176.870 0.068 0.000 1.106 6 L CA 0.499 55.381 54.840 0.071 0.000 0.851 6 L CB -0.279 41.833 42.059 0.089 0.000 0.994 6 L HN 0.631 nan 8.230 nan 0.000 0.462 7 I N -2.538 118.059 120.570 0.045 0.000 2.546 7 I HA -0.136 4.034 4.170 -0.000 0.000 0.255 7 I C 1.655 177.775 176.117 0.005 0.000 1.163 7 I CA 1.373 62.691 61.300 0.030 0.000 1.457 7 I CB -0.195 37.821 38.000 0.026 0.000 1.092 7 I HN 0.190 nan 8.210 nan 0.000 0.434 8 E N 1.293 121.497 120.200 0.006 0.000 2.340 8 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 8 E C 1.948 178.541 176.600 -0.012 0.000 0.996 8 E CA 0.146 56.542 56.400 -0.006 0.000 0.869 8 E CB 0.140 29.840 29.700 -0.001 0.000 0.835 8 E HN 0.429 nan 8.360 nan 0.000 0.493 9 K N 0.777 121.180 120.400 0.005 0.000 2.288 9 K HA 0.000 4.320 4.320 -0.000 0.000 0.201 9 K C 1.824 178.406 176.600 -0.031 0.000 1.048 9 K CA 0.881 57.175 56.287 0.013 0.000 0.956 9 K CB 0.093 32.625 32.500 0.055 0.000 0.746 9 K HN 0.100 nan 8.250 nan 0.000 0.461 10 A N 1.226 123.995 122.820 -0.085 0.000 1.903 10 A HA -0.048 4.272 4.320 -0.000 0.000 0.213 10 A C 1.732 179.175 177.584 -0.235 0.000 1.185 10 A CA 0.840 52.703 52.037 -0.290 0.000 0.628 10 A CB -0.118 18.693 19.000 -0.315 0.000 0.830 10 A HN 0.192 nan 8.150 nan 0.000 0.446 11 K N 0.213 120.535 120.400 -0.129 0.000 1.978 11 K HA -0.085 4.235 4.320 -0.000 0.000 0.214 11 K C 0.410 176.963 176.600 -0.079 0.000 1.049 11 K CA 0.840 57.072 56.287 -0.092 0.000 0.939 11 K CB -0.271 32.196 32.500 -0.055 0.000 0.721 11 K HN 0.280 nan 8.250 nan 0.000 0.441 12 R N 1.876 122.340 120.500 -0.059 0.000 2.614 12 R HA -0.064 4.276 4.340 -0.000 0.000 0.335 12 R C -0.142 176.127 176.300 -0.053 0.000 0.859 12 R CA 0.408 56.480 56.100 -0.045 0.000 1.123 12 R CB -0.146 30.136 30.300 -0.030 0.000 0.887 12 R HN 0.222 nan 8.270 nan 0.000 0.407 13 T N 4.004 118.528 114.554 -0.049 0.000 3.258 13 T HA 0.105 4.455 4.350 -0.000 0.000 0.259 13 T C -1.297 173.374 174.700 -0.048 0.000 0.963 13 T CA -0.796 61.276 62.100 -0.045 0.000 0.919 13 T CB 0.470 69.312 68.868 -0.043 0.000 1.110 13 T HN 0.536 nan 8.240 nan 0.000 0.550 14 P HA 0.087 nan 4.420 nan 0.000 0.225 14 P C 0.491 177.721 177.300 -0.117 0.000 1.156 14 P CA 0.662 63.719 63.100 -0.072 0.000 0.787 14 P CB 0.446 32.112 31.700 -0.055 0.000 0.802 15 K N 0.190 120.537 120.400 -0.087 0.000 2.106 15 K HA 0.312 4.632 4.320 -0.000 0.000 0.246 15 K C 0.455 177.013 176.600 -0.070 0.000 0.987 15 K CA -1.230 54.977 56.287 -0.133 0.000 0.904 15 K CB 0.071 32.589 32.500 0.029 0.000 1.071 15 K HN -0.074 nan 8.250 nan 0.000 0.453 16 F N 1.390 121.349 119.950 0.015 0.000 2.516 16 F HA -0.236 4.291 4.527 -0.000 0.000 0.350 16 F C 1.908 177.719 175.800 0.018 0.000 1.016 16 F CA 0.567 58.577 58.000 0.016 0.000 1.253 16 F CB 0.004 39.015 39.000 0.019 0.000 0.930 16 F HN 0.491 nan 8.300 nan 0.000 0.608 17 K N -0.114 120.398 120.400 0.186 0.000 2.555 17 K HA 0.025 4.345 4.320 -0.000 0.000 0.193 17 K C 0.931 177.601 176.600 0.117 0.000 1.032 17 K CA 1.074 57.428 56.287 0.111 0.000 1.004 17 K CB -0.402 32.142 32.500 0.074 0.000 0.804 17 K HN 0.509 nan 8.250 nan 0.000 0.496 18 V N 0.663 120.669 119.914 0.153 0.000 2.591 18 V HA -0.056 4.064 4.120 -0.000 0.000 0.249 18 V C 1.919 178.094 176.094 0.134 0.000 1.053 18 V CA 1.001 63.367 62.300 0.110 0.000 1.068 18 V CB -0.578 31.283 31.823 0.063 0.000 0.689 18 V HN 0.309 nan 8.190 nan 0.000 0.462 19 R N 1.031 121.636 120.500 0.174 0.000 2.313 19 R HA 0.333 4.673 4.340 -0.000 0.000 0.199 19 R C 1.000 177.433 176.300 0.221 0.000 0.958 19 R CA 0.542 56.769 56.100 0.212 0.000 1.047 19 R CB -0.031 30.396 30.300 0.213 0.000 0.955 19 R HN 0.438 nan 8.270 nan 0.000 0.481 20 A N 1.777 124.672 122.820 0.126 0.000 2.923 20 A HA 0.221 4.541 4.320 -0.000 0.000 0.306 20 A C -0.230 177.373 177.584 0.031 0.000 1.542 20 A CA -0.692 51.349 52.037 0.006 0.000 1.225 20 A CB -0.549 18.448 19.000 -0.004 0.000 1.147 20 A HN 0.277 nan 8.150 nan 0.000 0.542 21 Y N 0.627 120.944 120.300 0.028 0.000 2.421 21 Y HA 0.724 5.274 4.550 -0.000 0.000 0.366 21 Y C 0.915 176.829 175.900 0.024 0.000 1.360 21 Y CA -0.539 57.575 58.100 0.024 0.000 1.663 21 Y CB -0.509 37.963 38.460 0.021 0.000 1.677 21 Y HN 0.373 nan 8.280 nan 0.000 0.584 22 T N -0.964 113.711 114.554 0.202 0.000 2.897 22 T HA 0.743 5.093 4.350 -0.000 0.000 0.278 22 T C -0.789 173.995 174.700 0.140 0.000 0.981 22 T CA -0.869 61.289 62.100 0.097 0.000 0.973 22 T CB 1.790 70.723 68.868 0.108 0.000 1.092 22 T HN 0.830 nan 8.240 nan 0.000 0.543 23 R N -0.869 119.680 120.500 0.082 0.000 2.604 23 R HA 0.459 4.799 4.340 -0.000 0.000 0.261 23 R C -1.069 175.278 176.300 0.078 0.000 1.080 23 R CA -0.557 55.602 56.100 0.097 0.000 0.917 23 R CB 1.094 31.428 30.300 0.057 0.000 1.252 23 R HN 1.076 nan 8.270 nan 0.000 0.456 24 C N 3.623 122.975 119.300 0.088 0.000 2.676 24 C HA 0.234 4.694 4.460 -0.000 0.000 0.416 24 C C 1.744 176.766 174.990 0.055 0.000 1.299 24 C CA -0.265 58.801 59.018 0.080 0.000 2.048 24 C CB -0.044 27.744 27.740 0.080 0.000 2.713 24 C HN 0.648 nan 8.230 nan 0.000 0.624 25 V N 6.104 126.046 119.914 0.048 0.000 2.273 25 V HA -0.072 4.048 4.120 -0.000 0.000 0.242 25 V C 2.529 178.637 176.094 0.023 0.000 1.035 25 V CA 1.781 64.099 62.300 0.029 0.000 1.013 25 V CB -0.799 31.039 31.823 0.024 0.000 0.652 25 V HN 0.876 nan 8.190 nan 0.000 0.452 26 R N 0.174 120.688 120.500 0.023 0.000 2.075 26 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 26 R C 1.093 177.405 176.300 0.020 0.000 1.126 26 R CA 1.386 57.496 56.100 0.017 0.000 0.963 26 R CB -0.341 29.966 30.300 0.012 0.000 0.858 26 R HN 0.675 nan 8.270 nan 0.000 0.435 27 C N -1.252 118.063 119.300 0.026 0.000 2.417 27 C HA 0.682 5.142 4.460 -0.000 0.000 0.324 27 C C 0.997 176.010 174.990 0.038 0.000 1.240 27 C CA -1.345 57.691 59.018 0.029 0.000 1.632 27 C CB 1.118 28.875 27.740 0.029 0.000 2.241 27 C HN 0.416 nan 8.230 nan 0.000 0.499 28 G N 2.529 111.352 108.800 0.038 0.000 2.909 28 G HA2 0.300 4.260 3.960 -0.000 0.000 0.269 28 G HA3 0.300 4.260 3.960 -0.000 0.000 0.269 28 G C 0.174 175.108 174.900 0.057 0.000 0.726 28 G CA -0.093 45.036 45.100 0.048 0.000 2.082 28 G HN 0.948 nan 8.290 nan 0.000 0.588 29 R N 1.065 121.604 120.500 0.064 0.000 2.387 29 R HA 0.561 4.901 4.340 -0.000 0.000 0.314 29 R C 1.011 177.364 176.300 0.089 0.000 0.958 29 R CA -0.306 55.834 56.100 0.068 0.000 0.846 29 R CB 1.257 31.594 30.300 0.062 0.000 1.147 29 R HN 0.161 nan 8.270 nan 0.000 0.447 30 A N 4.784 127.655 122.820 0.085 0.000 1.943 30 A HA 0.148 4.468 4.320 -0.000 0.000 0.213 30 A C 0.744 178.373 177.584 0.075 0.000 1.181 30 A CA 0.526 52.625 52.037 0.104 0.000 0.653 30 A CB 0.074 19.112 19.000 0.063 0.000 0.833 30 A HN 0.643 nan 8.150 nan 0.000 0.451 31 R N 0.113 120.642 120.500 0.047 0.000 2.543 31 R HA 0.356 4.696 4.340 -0.000 0.000 0.268 31 R C 0.576 176.902 176.300 0.045 0.000 1.067 31 R CA 0.518 56.636 56.100 0.031 0.000 1.142 31 R CB 0.508 30.817 30.300 0.015 0.000 1.110 31 R HN 0.642 nan 8.270 nan 0.000 0.549 32 S N -1.469 114.240 115.700 0.015 0.000 3.477 32 S HA -0.129 4.341 4.470 -0.000 0.000 0.371 32 S C -0.224 174.412 174.600 0.061 0.000 0.965 32 S CA 0.128 58.329 58.200 0.002 0.000 1.239 32 S CB -1.849 61.396 63.200 0.075 0.000 0.918 32 S HN 0.288 nan 8.310 nan 0.000 0.498 33 V N 2.726 122.659 119.914 0.030 0.000 2.348 33 V HA 0.400 4.520 4.120 -0.000 0.000 0.270 33 V C 0.224 176.371 176.094 0.089 0.000 1.037 33 V CA -0.687 61.688 62.300 0.124 0.000 0.872 33 V CB 0.113 32.004 31.823 0.114 0.000 1.002 33 V HN 0.531 nan 8.190 nan 0.000 0.464 34 Y N 4.631 125.015 120.300 0.140 0.000 2.377 34 Y HA 0.274 4.824 4.550 -0.000 0.000 0.330 34 Y C 1.634 177.637 175.900 0.172 0.000 1.108 34 Y CA -0.401 57.813 58.100 0.190 0.000 1.308 34 Y CB 0.569 39.220 38.460 0.319 0.000 1.216 34 Y HN 0.506 nan 8.280 nan 0.000 0.518 35 R N 1.914 122.563 120.500 0.249 0.000 2.148 35 R HA -0.160 4.180 4.340 -0.000 0.000 0.227 35 R C 1.638 178.052 176.300 0.190 0.000 1.103 35 R CA 1.272 57.476 56.100 0.174 0.000 0.983 35 R CB -0.208 30.164 30.300 0.120 0.000 0.874 35 R HN 0.733 nan 8.270 nan 0.000 0.451 36 F N 0.340 120.342 119.950 0.088 0.000 2.074 36 F HA -0.113 4.414 4.527 -0.000 0.000 0.293 36 F C 1.592 177.309 175.800 -0.138 0.000 1.116 36 F CA 1.391 59.340 58.000 -0.084 0.000 1.212 36 F CB -0.101 38.770 39.000 -0.216 0.000 0.998 36 F HN -0.198 nan 8.300 nan 0.000 0.471 37 F N 0.568 120.491 119.950 -0.045 0.000 2.293 37 F HA 0.188 4.715 4.527 -0.000 0.000 0.297 37 F C 2.182 177.919 175.800 -0.105 0.000 1.089 37 F CA 1.170 59.055 58.000 -0.192 0.000 1.377 37 F CB -0.790 38.174 39.000 -0.060 0.000 1.051 37 F HN 0.219 nan 8.300 nan 0.000 0.511 38 G N 0.686 109.595 108.800 0.182 0.000 2.159 38 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.256 38 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.256 38 G C 0.025 175.008 174.900 0.138 0.000 0.977 38 G CA 0.183 45.356 45.100 0.122 0.000 0.652 38 G HN 0.279 nan 8.290 nan 0.000 0.531 39 L N 0.181 121.516 121.223 0.187 0.000 2.322 39 L HA 0.712 5.052 4.340 -0.000 0.000 0.269 39 L C 1.615 178.588 176.870 0.173 0.000 1.012 39 L CA -1.010 53.898 54.840 0.113 0.000 0.815 39 L CB 1.488 43.551 42.059 0.007 0.000 1.295 39 L HN 0.463 nan 8.230 nan 0.000 0.438 40 C N 0.108 119.485 119.300 0.129 0.000 2.517 40 C HA 0.404 4.864 4.460 -0.000 0.000 0.357 40 C C 1.972 177.043 174.990 0.135 0.000 1.485 40 C CA -0.534 58.595 59.018 0.185 0.000 2.148 40 C CB 0.761 28.575 27.740 0.124 0.000 2.019 40 C HN 1.028 nan 8.230 nan 0.000 0.576 41 R N 0.755 121.367 120.500 0.186 0.000 2.115 41 R HA -0.028 4.312 4.340 -0.000 0.000 0.230 41 R C 1.614 177.926 176.300 0.021 0.000 1.111 41 R CA 1.879 58.053 56.100 0.122 0.000 0.976 41 R CB -0.491 29.913 30.300 0.173 0.000 0.870 41 R HN 0.731 nan 8.270 nan 0.000 0.445 42 I N 0.728 121.318 120.570 0.033 0.000 2.163 42 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 42 I C 2.388 178.499 176.117 -0.010 0.000 1.081 42 I CA 0.815 62.125 61.300 0.017 0.000 1.353 42 I CB -1.605 36.410 38.000 0.026 0.000 1.054 42 I HN 0.247 nan 8.210 nan 0.000 0.407 43 C N 1.018 120.307 119.300 -0.018 0.000 2.436 43 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 43 C C 2.922 177.842 174.990 -0.116 0.000 1.241 43 C CA 0.698 59.690 59.018 -0.044 0.000 1.721 43 C CB -1.162 26.562 27.740 -0.026 0.000 2.043 43 C HN 0.572 nan 8.230 nan 0.000 0.472 44 L N 1.758 122.863 121.223 -0.197 0.000 2.034 44 L HA -0.219 4.121 4.340 -0.000 0.000 0.217 44 L C 2.513 179.198 176.870 -0.309 0.000 1.077 44 L CA 2.213 56.818 54.840 -0.391 0.000 0.769 44 L CB -1.043 40.678 42.059 -0.562 0.000 0.890 44 L HN 0.322 nan 8.230 nan 0.000 0.435 45 R N -0.878 119.506 120.500 -0.194 0.000 2.115 45 R HA -0.103 4.237 4.340 -0.000 0.000 0.226 45 R C 2.178 178.452 176.300 -0.042 0.000 1.100 45 R CA 1.276 57.280 56.100 -0.160 0.000 0.980 45 R CB -0.066 30.198 30.300 -0.059 0.000 0.875 45 R HN 0.593 nan 8.270 nan 0.000 0.445 46 E N 0.253 120.451 120.200 -0.004 0.000 2.047 46 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 46 E C 1.964 178.575 176.600 0.018 0.000 0.987 46 E CA 1.196 57.621 56.400 0.043 0.000 0.799 46 E CB -0.003 29.707 29.700 0.015 0.000 0.752 46 E HN 0.332 nan 8.360 nan 0.000 0.449 47 L N 0.295 121.490 121.223 -0.048 0.000 2.156 47 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 47 L C 2.491 179.328 176.870 -0.056 0.000 1.095 47 L CA 0.670 55.481 54.840 -0.049 0.000 0.770 47 L CB -0.310 41.705 42.059 -0.073 0.000 0.914 47 L HN 0.144 nan 8.230 nan 0.000 0.439 48 A N -1.039 121.707 122.820 -0.124 0.000 1.897 48 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 48 A C 2.088 179.618 177.584 -0.089 0.000 1.181 48 A CA 1.050 53.004 52.037 -0.139 0.000 0.620 48 A CB -0.645 18.209 19.000 -0.244 0.000 0.821 48 A HN 0.352 nan 8.150 nan 0.000 0.443 49 H N 0.276 119.318 119.070 -0.047 0.000 2.387 49 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 49 H C 1.931 177.246 175.328 -0.020 0.000 1.099 49 H CA 1.695 57.726 56.048 -0.029 0.000 1.315 49 H CB -0.048 29.696 29.762 -0.030 0.000 1.380 49 H HN 0.538 nan 8.280 nan 0.000 0.513 50 K N -0.869 119.590 120.400 0.100 0.000 2.001 50 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 50 K C 1.481 178.103 176.600 0.037 0.000 1.048 50 K CA 1.105 57.423 56.287 0.052 0.000 0.932 50 K CB 0.214 32.732 32.500 0.030 0.000 0.715 50 K HN 0.442 nan 8.250 nan 0.000 0.437 51 G N 0.521 109.336 108.800 0.024 0.000 2.184 51 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.206 51 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.206 51 G C 0.420 175.334 174.900 0.025 0.000 0.995 51 G CA 0.026 45.140 45.100 0.023 0.000 0.651 51 G HN 0.294 nan 8.290 nan 0.000 0.511 52 Q N -0.122 119.690 119.800 0.019 0.000 2.576 52 Q HA 0.208 4.548 4.340 -0.000 0.000 0.219 52 Q C 0.401 176.422 176.000 0.035 0.000 0.976 52 Q CA 0.503 56.320 55.803 0.022 0.000 0.977 52 Q CB -0.104 28.642 28.738 0.014 0.000 0.988 52 Q HN 0.555 nan 8.270 nan 0.000 0.555 53 L N 1.545 122.796 121.223 0.046 0.000 2.316 53 L HA 0.382 4.722 4.340 -0.000 0.000 0.280 53 L C -2.305 174.630 176.870 0.109 0.000 1.006 53 L CA -2.294 52.605 54.840 0.099 0.000 0.836 53 L CB 1.385 43.501 42.059 0.095 0.000 1.221 53 L HN -0.196 nan 8.230 nan 0.000 0.418 54 P HA 0.018 nan 4.420 nan 0.000 0.258 54 P C 0.972 178.338 177.300 0.110 0.000 1.187 54 P CA 0.827 63.982 63.100 0.092 0.000 0.767 54 P CB 0.718 32.467 31.700 0.081 0.000 0.770 55 G N 2.190 111.037 108.800 0.079 0.000 2.302 55 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.263 55 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.263 55 G C 0.337 175.286 174.900 0.082 0.000 0.995 55 G CA 0.081 45.224 45.100 0.072 0.000 0.622 55 G HN 0.544 nan 8.290 nan 0.000 0.538 56 V N 2.067 122.050 119.914 0.114 0.000 2.493 56 V HA 0.409 4.529 4.120 -0.000 0.000 0.292 56 V C 0.864 176.988 176.094 0.049 0.000 1.016 56 V CA 1.050 63.415 62.300 0.108 0.000 1.097 56 V CB 0.950 32.851 31.823 0.131 0.000 0.947 56 V HN 0.633 nan 8.190 nan 0.000 0.479 57 R N 4.178 124.702 120.500 0.040 0.000 2.771 57 R HA 0.379 4.719 4.340 -0.000 0.000 0.274 57 R C -0.508 175.804 176.300 0.020 0.000 0.987 57 R CA -1.084 55.033 56.100 0.027 0.000 0.908 57 R CB 1.292 31.615 30.300 0.039 0.000 1.213 57 R HN 0.457 nan 8.270 nan 0.000 0.468 58 K N 2.168 122.575 120.400 0.012 0.000 2.419 58 K HA 0.095 4.415 4.320 -0.000 0.000 0.282 58 K C -0.738 175.892 176.600 0.050 0.000 1.056 58 K CA 0.288 56.582 56.287 0.011 0.000 1.035 58 K CB 0.579 33.088 32.500 0.015 0.000 0.921 58 K HN 0.686 nan 8.250 nan 0.000 0.472 59 A N 3.372 126.239 122.820 0.077 0.000 2.511 59 A HA 0.189 4.509 4.320 -0.000 0.000 0.242 59 A C -0.278 177.371 177.584 0.109 0.000 1.069 59 A CA 0.234 52.372 52.037 0.168 0.000 0.763 59 A CB 0.251 19.430 19.000 0.299 0.000 1.001 59 A HN 0.595 nan 8.150 nan 0.000 0.498 60 S N 1.928 117.733 115.700 0.174 0.000 2.423 60 S HA 0.461 4.931 4.470 -0.000 0.000 0.213 60 S C -0.884 173.829 174.600 0.189 0.000 1.131 60 S CA -0.494 57.754 58.200 0.079 0.000 1.155 60 S CB 0.076 63.306 63.200 0.051 0.000 1.202 60 S HN 0.968 nan 8.310 nan 0.000 0.441 61 W N 0.000 121.302 121.300 0.004 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.347 57.345 0.003 0.000 1.226 61 W CB 0.000 29.462 29.460 0.002 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535