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 3ohy_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 0.000 177.599 177.584 0.026 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 R N -0.376 120.139 120.500 0.026 0.000 2.635 3 R HA 0.167 4.507 4.340 -0.000 0.000 0.241 3 R C 1.395 177.714 176.300 0.031 0.000 0.941 3 R CA 0.772 56.891 56.100 0.032 0.000 1.014 3 R CB 0.253 30.570 30.300 0.028 0.000 1.517 3 R HN 0.336 nan 8.270 nan 0.000 0.594 4 K N 0.848 121.263 120.400 0.025 0.000 2.099 4 K HA 0.217 4.537 4.320 -0.000 0.000 0.203 4 K C 1.620 178.235 176.600 0.024 0.000 1.047 4 K CA 1.500 57.800 56.287 0.022 0.000 0.963 4 K CB -0.090 32.420 32.500 0.017 0.000 0.759 4 K HN 0.130 nan 8.250 nan 0.000 0.451 5 A N 0.581 123.416 122.820 0.025 0.000 2.125 5 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 5 A C 1.917 179.523 177.584 0.037 0.000 1.156 5 A CA 1.131 53.184 52.037 0.026 0.000 0.671 5 A CB -0.559 18.456 19.000 0.024 0.000 0.794 5 A HN 0.314 nan 8.150 nan 0.000 0.459 6 L N -0.478 120.773 121.223 0.047 0.000 2.249 6 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 6 L C 2.414 179.329 176.870 0.075 0.000 1.090 6 L CA 0.903 55.787 54.840 0.074 0.000 0.802 6 L CB -0.484 41.626 42.059 0.084 0.000 0.947 6 L HN 0.597 nan 8.230 nan 0.000 0.453 7 I N -2.157 118.443 120.570 0.049 0.000 2.454 7 I HA -0.199 3.971 4.170 -0.000 0.000 0.254 7 I C 1.819 177.941 176.117 0.008 0.000 1.156 7 I CA 1.451 62.769 61.300 0.030 0.000 1.433 7 I CB -0.332 37.681 38.000 0.022 0.000 1.082 7 I HN 0.244 nan 8.210 nan 0.000 0.432 8 E N 1.518 121.727 120.200 0.014 0.000 2.140 8 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 8 E C 2.029 178.632 176.600 0.006 0.000 0.973 8 E CA 0.339 56.742 56.400 0.004 0.000 0.829 8 E CB -0.034 29.671 29.700 0.008 0.000 0.781 8 E HN 0.421 nan 8.360 nan 0.000 0.466 9 K N 0.935 121.352 120.400 0.029 0.000 2.360 9 K HA -0.075 4.245 4.320 -0.000 0.000 0.201 9 K C 1.779 178.406 176.600 0.044 0.000 1.046 9 K CA 0.961 57.275 56.287 0.045 0.000 0.945 9 K CB 0.050 32.593 32.500 0.071 0.000 0.750 9 K HN 0.097 nan 8.250 nan 0.000 0.464 10 A N 0.965 123.785 122.820 0.000 0.000 1.943 10 A HA -0.021 4.299 4.320 -0.000 0.000 0.213 10 A C 1.712 179.196 177.584 -0.167 0.000 1.181 10 A CA 0.719 52.671 52.037 -0.141 0.000 0.653 10 A CB -0.055 18.781 19.000 -0.274 0.000 0.833 10 A HN 0.216 nan 8.150 nan 0.000 0.451 11 K N 0.165 120.504 120.400 -0.100 0.000 2.025 11 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 11 K C 0.357 176.924 176.600 -0.054 0.000 1.049 11 K CA 0.567 56.807 56.287 -0.079 0.000 0.933 11 K CB -0.161 32.307 32.500 -0.052 0.000 0.714 11 K HN 0.287 nan 8.250 nan 0.000 0.438 12 R N 1.895 122.375 120.500 -0.034 0.000 2.549 12 R HA -0.043 4.297 4.340 -0.000 0.000 0.336 12 R C -0.152 176.136 176.300 -0.021 0.000 0.891 12 R CA 0.386 56.473 56.100 -0.022 0.000 1.102 12 R CB -0.073 30.222 30.300 -0.008 0.000 0.899 12 R HN 0.125 nan 8.270 nan 0.000 0.407 13 T N 3.810 118.349 114.554 -0.025 0.000 3.258 13 T HA 0.100 4.450 4.350 -0.000 0.000 0.259 13 T C -1.214 173.466 174.700 -0.034 0.000 0.963 13 T CA -0.813 61.274 62.100 -0.022 0.000 0.919 13 T CB 0.398 69.253 68.868 -0.023 0.000 1.110 13 T HN 0.537 nan 8.240 nan 0.000 0.550 14 P HA 0.081 nan 4.420 nan 0.000 0.220 14 P C 0.661 177.884 177.300 -0.128 0.000 1.152 14 P CA 0.712 63.770 63.100 -0.071 0.000 0.812 14 P CB 0.437 32.103 31.700 -0.056 0.000 0.792 15 K N 0.141 120.475 120.400 -0.109 0.000 2.127 15 K HA 0.282 4.602 4.320 -0.000 0.000 0.240 15 K C 0.732 177.244 176.600 -0.146 0.000 1.024 15 K CA -0.881 55.282 56.287 -0.207 0.000 0.918 15 K CB -0.221 32.261 32.500 -0.031 0.000 1.108 15 K HN -0.049 nan 8.250 nan 0.000 0.485 16 F N 1.225 121.188 119.950 0.022 0.000 2.669 16 F HA -0.156 4.371 4.527 -0.000 0.000 0.344 16 F C 1.947 177.763 175.800 0.027 0.000 1.161 16 F CA 0.357 58.370 58.000 0.021 0.000 1.377 16 F CB 0.027 39.039 39.000 0.019 0.000 1.047 16 F HN 0.491 nan 8.300 nan 0.000 0.627 17 K N -0.614 119.913 120.400 0.211 0.000 2.486 17 K HA 0.039 4.359 4.320 -0.000 0.000 0.194 17 K C 0.992 177.665 176.600 0.122 0.000 1.033 17 K CA 1.018 57.380 56.287 0.125 0.000 1.004 17 K CB -0.383 32.169 32.500 0.087 0.000 0.798 17 K HN 0.486 nan 8.250 nan 0.000 0.495 18 V N 1.134 121.135 119.914 0.145 0.000 2.488 18 V HA -0.089 4.031 4.120 -0.000 0.000 0.246 18 V C 1.967 178.134 176.094 0.122 0.000 1.046 18 V CA 1.237 63.597 62.300 0.100 0.000 1.053 18 V CB -0.597 31.257 31.823 0.052 0.000 0.679 18 V HN 0.317 nan 8.190 nan 0.000 0.458 19 R N 0.960 121.559 120.500 0.166 0.000 2.313 19 R HA 0.270 4.610 4.340 -0.000 0.000 0.199 19 R C 1.397 177.870 176.300 0.287 0.000 0.958 19 R CA 0.592 56.813 56.100 0.202 0.000 1.047 19 R CB -0.197 30.225 30.300 0.203 0.000 0.955 19 R HN 0.447 nan 8.270 nan 0.000 0.481 20 A N 1.790 124.723 122.820 0.188 0.000 3.033 20 A HA 0.059 4.379 4.320 -0.000 0.000 0.250 20 A C 0.031 177.667 177.584 0.087 0.000 1.633 20 A CA -0.543 51.556 52.037 0.103 0.000 1.290 20 A CB -0.932 18.100 19.000 0.052 0.000 1.048 20 A HN 0.326 nan 8.150 nan 0.000 0.648 21 Y N -0.302 120.015 120.300 0.028 0.000 2.142 21 Y HA 0.433 4.983 4.550 -0.000 0.000 0.367 21 Y C 0.906 176.820 175.900 0.024 0.000 1.278 21 Y CA -0.407 57.707 58.100 0.023 0.000 1.724 21 Y CB -0.833 37.640 38.460 0.021 0.000 1.476 21 Y HN 0.275 nan 8.280 nan 0.000 0.685 22 T N -0.865 113.713 114.554 0.040 0.000 2.849 22 T HA 0.699 5.049 4.350 -0.000 0.000 0.276 22 T C -0.697 173.958 174.700 -0.075 0.000 0.971 22 T CA -0.883 61.187 62.100 -0.049 0.000 0.949 22 T CB 1.558 70.454 68.868 0.047 0.000 1.093 22 T HN 0.891 nan 8.240 nan 0.000 0.545 23 R N -0.848 119.629 120.500 -0.038 0.000 2.633 23 R HA 0.395 4.735 4.340 -0.000 0.000 0.256 23 R C -1.076 175.242 176.300 0.030 0.000 1.131 23 R CA -0.504 55.602 56.100 0.010 0.000 0.994 23 R CB 0.746 31.011 30.300 -0.059 0.000 1.261 23 R HN 1.059 nan 8.270 nan 0.000 0.446 24 C N 4.351 123.687 119.300 0.061 0.000 2.611 24 C HA 0.128 4.588 4.460 -0.000 0.000 0.416 24 C C 1.928 176.940 174.990 0.036 0.000 1.366 24 C CA -0.139 58.916 59.018 0.061 0.000 1.761 24 C CB -0.396 27.384 27.740 0.067 0.000 2.619 24 C HN 0.666 nan 8.230 nan 0.000 0.606 25 V N 7.130 127.064 119.914 0.033 0.000 2.221 25 V HA -0.135 3.985 4.120 -0.000 0.000 0.242 25 V C 2.526 178.629 176.094 0.015 0.000 1.041 25 V CA 2.037 64.348 62.300 0.018 0.000 0.995 25 V CB -0.778 31.055 31.823 0.016 0.000 0.635 25 V HN 0.886 nan 8.190 nan 0.000 0.448 26 R N 0.121 120.631 120.500 0.016 0.000 2.088 26 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 26 R C 1.295 177.604 176.300 0.014 0.000 1.136 26 R CA 1.659 57.766 56.100 0.012 0.000 0.926 26 R CB -0.606 29.699 30.300 0.008 0.000 0.837 26 R HN 0.680 nan 8.270 nan 0.000 0.429 27 C N -0.742 118.570 119.300 0.020 0.000 2.366 27 C HA 0.689 5.149 4.460 -0.000 0.000 0.345 27 C C 1.003 176.012 174.990 0.031 0.000 1.209 27 C CA -1.287 57.745 59.018 0.023 0.000 2.050 27 C CB 1.000 28.754 27.740 0.023 0.000 2.359 27 C HN 0.464 nan 8.230 nan 0.000 0.527 28 G N 2.214 111.033 108.800 0.032 0.000 2.778 28 G HA2 0.401 4.361 3.960 -0.000 0.000 0.287 28 G HA3 0.401 4.361 3.960 -0.000 0.000 0.287 28 G C 0.016 174.948 174.900 0.053 0.000 0.747 28 G CA -0.165 44.960 45.100 0.041 0.000 1.961 28 G HN 0.973 nan 8.290 nan 0.000 0.539 29 R N 1.555 122.093 120.500 0.062 0.000 2.502 29 R HA 0.530 4.870 4.340 -0.000 0.000 0.300 29 R C 0.768 177.126 176.300 0.097 0.000 0.984 29 R CA -0.453 55.690 56.100 0.072 0.000 0.882 29 R CB 1.394 31.731 30.300 0.062 0.000 1.180 29 R HN 0.233 nan 8.270 nan 0.000 0.444 30 A N 4.553 127.441 122.820 0.114 0.000 1.984 30 A HA 0.165 4.485 4.320 -0.000 0.000 0.214 30 A C 0.666 178.317 177.584 0.111 0.000 1.173 30 A CA 0.415 52.545 52.037 0.155 0.000 0.673 30 A CB 0.096 19.205 19.000 0.181 0.000 0.830 30 A HN 0.622 nan 8.150 nan 0.000 0.453 31 R N 0.564 121.111 120.500 0.078 0.000 2.490 31 R HA 0.316 4.656 4.340 -0.000 0.000 0.278 31 R C 0.652 176.993 176.300 0.067 0.000 1.069 31 R CA 0.598 56.732 56.100 0.057 0.000 1.080 31 R CB 0.460 30.784 30.300 0.040 0.000 1.030 31 R HN 0.659 nan 8.270 nan 0.000 0.491 32 S N -0.916 114.809 115.700 0.042 0.000 3.491 32 S HA -0.134 4.336 4.470 -0.000 0.000 0.371 32 S C -0.099 174.574 174.600 0.122 0.000 0.980 32 S CA 0.269 58.493 58.200 0.040 0.000 1.204 32 S CB -1.869 61.387 63.200 0.094 0.000 0.915 32 S HN 0.307 nan 8.310 nan 0.000 0.482 33 V N 2.120 122.086 119.914 0.087 0.000 2.439 33 V HA 0.518 4.638 4.120 -0.000 0.000 0.282 33 V C 0.251 176.435 176.094 0.151 0.000 1.039 33 V CA -0.712 61.699 62.300 0.185 0.000 0.913 33 V CB 0.529 32.432 31.823 0.134 0.000 0.983 33 V HN 0.491 nan 8.190 nan 0.000 0.460 34 Y N 4.014 124.387 120.300 0.122 0.000 2.308 34 Y HA 0.417 4.967 4.550 -0.000 0.000 0.329 34 Y C 1.494 177.493 175.900 0.166 0.000 1.111 34 Y CA -0.832 57.374 58.100 0.176 0.000 1.179 34 Y CB 0.983 39.617 38.460 0.291 0.000 1.201 34 Y HN 0.501 nan 8.280 nan 0.000 0.483 35 R N 1.579 122.231 120.500 0.253 0.000 2.092 35 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 35 R C 1.732 178.144 176.300 0.186 0.000 1.119 35 R CA 1.427 57.630 56.100 0.172 0.000 0.970 35 R CB -0.293 30.078 30.300 0.119 0.000 0.864 35 R HN 0.725 nan 8.270 nan 0.000 0.440 36 F N 0.643 120.656 119.950 0.105 0.000 2.084 36 F HA -0.148 4.379 4.527 -0.000 0.000 0.296 36 F C 1.666 177.397 175.800 -0.116 0.000 1.111 36 F CA 1.518 59.486 58.000 -0.052 0.000 1.224 36 F CB -0.111 38.801 39.000 -0.146 0.000 0.991 36 F HN -0.183 nan 8.300 nan 0.000 0.471 37 F N 0.150 120.131 119.950 0.051 0.000 2.270 37 F HA 0.210 4.737 4.527 -0.000 0.000 0.295 37 F C 2.242 177.993 175.800 -0.082 0.000 1.087 37 F CA 1.227 59.169 58.000 -0.096 0.000 1.365 37 F CB -0.594 38.417 39.000 0.019 0.000 1.056 37 F HN 0.192 nan 8.300 nan 0.000 0.506 38 G N 0.395 109.307 108.800 0.186 0.000 2.175 38 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 38 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 38 G C 0.143 175.115 174.900 0.119 0.000 0.982 38 G CA 0.212 45.377 45.100 0.107 0.000 0.641 38 G HN 0.256 nan 8.290 nan 0.000 0.527 39 L N 0.272 121.587 121.223 0.154 0.000 2.331 39 L HA 0.789 5.129 4.340 -0.000 0.000 0.268 39 L C 1.640 178.581 176.870 0.119 0.000 1.015 39 L CA -0.922 53.965 54.840 0.078 0.000 0.807 39 L CB 1.197 43.248 42.059 -0.015 0.000 1.293 39 L HN 0.500 nan 8.230 nan 0.000 0.451 40 C N -0.289 119.059 119.300 0.079 0.000 2.576 40 C HA 0.462 4.922 4.460 -0.000 0.000 0.394 40 C C 1.992 177.005 174.990 0.039 0.000 1.876 40 C CA -0.418 58.692 59.018 0.153 0.000 1.858 40 C CB 1.023 28.836 27.740 0.122 0.000 1.943 40 C HN 0.994 nan 8.230 nan 0.000 0.479 41 R N 0.789 121.359 120.500 0.116 0.000 2.090 41 R HA 0.015 4.355 4.340 -0.000 0.000 0.228 41 R C 1.725 177.994 176.300 -0.051 0.000 1.110 41 R CA 1.872 57.986 56.100 0.024 0.000 0.973 41 R CB -0.495 29.879 30.300 0.123 0.000 0.869 41 R HN 0.712 nan 8.270 nan 0.000 0.440 42 I N 1.031 121.594 120.570 -0.012 0.000 2.163 42 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 42 I C 2.453 178.539 176.117 -0.052 0.000 1.081 42 I CA 0.869 62.157 61.300 -0.021 0.000 1.353 42 I CB -1.585 36.417 38.000 0.004 0.000 1.054 42 I HN 0.258 nan 8.210 nan 0.000 0.407 43 C N 0.990 120.259 119.300 -0.052 0.000 2.413 43 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 43 C C 2.896 177.799 174.990 -0.144 0.000 1.228 43 C CA 0.846 59.822 59.018 -0.070 0.000 1.731 43 C CB -1.202 26.512 27.740 -0.044 0.000 2.042 43 C HN 0.574 nan 8.230 nan 0.000 0.468 44 L N 1.895 122.978 121.223 -0.235 0.000 1.965 44 L HA -0.230 4.110 4.340 -0.000 0.000 0.226 44 L C 2.584 179.244 176.870 -0.350 0.000 1.083 44 L CA 2.434 57.028 54.840 -0.409 0.000 0.790 44 L CB -1.289 40.394 42.059 -0.628 0.000 0.898 44 L HN 0.321 nan 8.230 nan 0.000 0.439 45 R N -0.717 119.597 120.500 -0.309 0.000 2.117 45 R HA -0.211 4.129 4.340 -0.000 0.000 0.243 45 R C 2.185 178.272 176.300 -0.356 0.000 1.143 45 R CA 1.977 57.857 56.100 -0.367 0.000 0.968 45 R CB -0.213 29.929 30.300 -0.264 0.000 0.863 45 R HN 0.674 nan 8.270 nan 0.000 0.444 46 E N 0.193 120.305 120.200 -0.147 0.000 2.031 46 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 46 E C 2.064 178.648 176.600 -0.027 0.000 0.994 46 E CA 1.567 57.954 56.400 -0.021 0.000 0.800 46 E CB -0.147 29.549 29.700 -0.007 0.000 0.752 46 E HN 0.351 nan 8.360 nan 0.000 0.447 47 L N 0.414 121.589 121.223 -0.079 0.000 2.141 47 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 47 L C 2.524 179.362 176.870 -0.054 0.000 1.094 47 L CA 0.736 55.544 54.840 -0.052 0.000 0.763 47 L CB -0.429 41.593 42.059 -0.061 0.000 0.908 47 L HN 0.160 nan 8.230 nan 0.000 0.437 48 A N -0.929 121.810 122.820 -0.134 0.000 1.929 48 A HA -0.201 4.118 4.320 -0.000 0.000 0.216 48 A C 2.057 179.618 177.584 -0.039 0.000 1.176 48 A CA 1.127 53.092 52.037 -0.121 0.000 0.628 48 A CB -0.611 18.255 19.000 -0.224 0.000 0.816 48 A HN 0.356 nan 8.150 nan 0.000 0.444 49 H N 0.309 119.357 119.070 -0.037 0.000 2.387 49 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 49 H C 1.906 177.225 175.328 -0.015 0.000 1.090 49 H CA 1.652 57.685 56.048 -0.024 0.000 1.332 49 H CB -0.122 29.624 29.762 -0.027 0.000 1.386 49 H HN 0.542 nan 8.280 nan 0.000 0.516 50 K N -0.958 119.508 120.400 0.111 0.000 2.057 50 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 50 K C 1.468 178.096 176.600 0.045 0.000 1.050 50 K CA 0.966 57.288 56.287 0.059 0.000 0.935 50 K CB 0.292 32.815 32.500 0.038 0.000 0.715 50 K HN 0.450 nan 8.250 nan 0.000 0.439 51 G N 0.682 109.507 108.800 0.041 0.000 2.213 51 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.226 51 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.226 51 G C 0.640 175.562 174.900 0.036 0.000 0.992 51 G CA 0.171 45.294 45.100 0.038 0.000 0.632 51 G HN 0.302 nan 8.290 nan 0.000 0.511 52 Q N -0.201 119.617 119.800 0.030 0.000 2.576 52 Q HA 0.123 4.463 4.340 -0.000 0.000 0.218 52 Q C 0.734 176.761 176.000 0.045 0.000 0.983 52 Q CA 0.520 56.341 55.803 0.030 0.000 0.920 52 Q CB -0.044 28.706 28.738 0.021 0.000 0.973 52 Q HN 0.561 nan 8.270 nan 0.000 0.528 53 L N 2.131 123.387 121.223 0.055 0.000 2.265 53 L HA 0.350 4.690 4.340 -0.000 0.000 0.289 53 L C -2.274 174.662 176.870 0.109 0.000 1.033 53 L CA -2.195 52.710 54.840 0.107 0.000 0.814 53 L CB 0.963 43.091 42.059 0.116 0.000 1.203 53 L HN -0.194 nan 8.230 nan 0.000 0.423 54 P HA 0.141 nan 4.420 nan 0.000 0.271 54 P C 0.853 178.219 177.300 0.109 0.000 1.220 54 P CA 0.461 63.614 63.100 0.089 0.000 0.768 54 P CB 1.226 32.968 31.700 0.071 0.000 0.848 55 G N 2.124 110.974 108.800 0.083 0.000 3.078 55 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.227 55 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.227 55 G C 0.180 175.134 174.900 0.090 0.000 1.306 55 G CA 0.182 45.330 45.100 0.080 0.000 0.841 55 G HN 0.567 nan 8.290 nan 0.000 0.530 56 V N 2.849 122.841 119.914 0.129 0.000 2.621 56 V HA 0.270 4.390 4.120 -0.000 0.000 0.300 56 V C 0.921 177.057 176.094 0.070 0.000 1.031 56 V CA 1.697 64.072 62.300 0.124 0.000 1.210 56 V CB 0.370 32.285 31.823 0.153 0.000 0.864 56 V HN 0.776 nan 8.190 nan 0.000 0.477 57 R N 4.313 124.849 120.500 0.061 0.000 2.867 57 R HA 0.418 4.758 4.340 -0.000 0.000 0.268 57 R C -0.399 175.930 176.300 0.050 0.000 1.014 57 R CA -1.142 54.989 56.100 0.052 0.000 0.946 57 R CB 1.248 31.582 30.300 0.056 0.000 1.208 57 R HN 0.488 nan 8.270 nan 0.000 0.477 58 K N 1.710 122.140 120.400 0.051 0.000 2.416 58 K HA 0.155 4.475 4.320 -0.000 0.000 0.283 58 K C -0.863 175.778 176.600 0.068 0.000 1.037 58 K CA 0.192 56.509 56.287 0.051 0.000 0.995 58 K CB 0.912 33.446 32.500 0.055 0.000 0.938 58 K HN 0.686 nan 8.250 nan 0.000 0.475 59 A N 3.159 126.031 122.820 0.087 0.000 2.477 59 A HA 0.242 4.562 4.320 -0.000 0.000 0.246 59 A C -0.340 177.295 177.584 0.085 0.000 1.078 59 A CA 0.096 52.229 52.037 0.159 0.000 0.770 59 A CB 0.229 19.394 19.000 0.274 0.000 1.011 59 A HN 0.590 nan 8.150 nan 0.000 0.494 60 S N 2.122 117.906 115.700 0.139 0.000 2.356 60 S HA 0.410 4.880 4.470 -0.000 0.000 0.171 60 S C -0.819 173.868 174.600 0.144 0.000 1.399 60 S CA -0.539 57.689 58.200 0.048 0.000 1.225 60 S CB -0.101 63.122 63.200 0.038 0.000 1.271 60 S HN 0.910 nan 8.310 nan 0.000 0.427 61 W N 0.000 121.304 121.300 0.007 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.349 57.345 0.006 0.000 1.226 61 W CB 0.000 29.463 29.460 0.005 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535