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 1hnx_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 0.000 177.604 177.584 0.033 0.000 1.274 2 A CA 0.000 52.061 52.037 0.040 0.000 0.836 2 A CB 0.000 19.021 19.000 0.035 0.000 0.831 3 R N 1.945 122.468 120.500 0.039 0.000 2.575 3 R HA 0.461 4.801 4.340 0.000 0.000 0.293 3 R C 0.773 177.093 176.300 0.032 0.000 0.983 3 R CA -0.847 55.272 56.100 0.031 0.000 0.887 3 R CB 2.183 32.502 30.300 0.031 0.000 1.184 3 R HN 0.719 nan 8.270 nan 0.000 0.445 4 K N 1.600 122.015 120.400 0.024 0.000 2.032 4 K HA -0.319 4.001 4.320 0.000 0.000 0.218 4 K C 1.946 178.560 176.600 0.023 0.000 1.054 4 K CA 2.392 58.691 56.287 0.020 0.000 0.941 4 K CB -0.263 32.246 32.500 0.014 0.000 0.720 4 K HN 0.705 nan 8.250 nan 0.000 0.449 5 A N 1.376 124.211 122.820 0.024 0.000 1.915 5 A HA -0.221 4.099 4.320 0.000 0.000 0.220 5 A C 2.099 179.707 177.584 0.039 0.000 1.198 5 A CA 1.687 53.740 52.037 0.027 0.000 0.647 5 A CB -0.785 18.230 19.000 0.025 0.000 0.825 5 A HN 0.305 nan 8.150 nan 0.000 0.456 6 L N -0.374 120.880 121.223 0.051 0.000 2.465 6 L HA 0.062 4.402 4.340 0.000 0.000 0.224 6 L C 0.348 177.275 176.870 0.094 0.000 1.145 6 L CA 0.284 55.173 54.840 0.082 0.000 0.834 6 L CB -0.169 41.943 42.059 0.089 0.000 0.944 6 L HN 0.376 nan 8.230 nan 0.000 0.451 7 I N 0.739 121.341 120.570 0.053 0.000 2.204 7 I HA -0.020 4.150 4.170 0.000 0.000 0.285 7 I C 1.209 177.324 176.117 -0.004 0.000 1.112 7 I CA 0.185 61.499 61.300 0.024 0.000 1.502 7 I CB -0.112 37.898 38.000 0.017 0.000 1.499 7 I HN 0.290 nan 8.210 nan 0.000 0.661 8 E N 2.204 122.401 120.200 -0.004 0.000 2.481 8 E HA -0.018 4.332 4.350 0.000 0.000 0.198 8 E C 1.603 178.163 176.600 -0.067 0.000 1.027 8 E CA -0.337 56.054 56.400 -0.016 0.000 0.900 8 E CB 0.252 29.962 29.700 0.017 0.000 0.993 8 E HN 0.253 nan 8.360 nan 0.000 0.482 9 K N 2.134 122.443 120.400 -0.150 0.000 2.044 9 K HA -0.133 4.187 4.320 0.000 0.000 0.210 9 K C 1.855 178.351 176.600 -0.174 0.000 1.049 9 K CA 1.751 57.859 56.287 -0.297 0.000 0.927 9 K CB -0.537 31.661 32.500 -0.504 0.000 0.713 9 K HN 0.230 nan 8.250 nan 0.000 0.443 10 A N 1.182 123.932 122.820 -0.117 0.000 2.234 10 A HA -0.124 4.196 4.320 0.000 0.000 0.216 10 A C 1.785 179.334 177.584 -0.058 0.000 1.167 10 A CA 1.214 53.205 52.037 -0.076 0.000 0.698 10 A CB -0.389 18.579 19.000 -0.053 0.000 0.779 10 A HN 0.379 nan 8.150 nan 0.000 0.475 11 K N -0.999 119.367 120.400 -0.056 0.000 2.585 11 K HA -0.122 4.198 4.320 0.000 0.000 0.194 11 K C 0.921 177.498 176.600 -0.038 0.000 1.037 11 K CA 0.251 56.515 56.287 -0.039 0.000 0.964 11 K CB -0.065 32.418 32.500 -0.027 0.000 0.787 11 K HN 0.351 nan 8.250 nan 0.000 0.488 12 R N -1.438 119.035 120.500 -0.046 0.000 3.176 12 R HA -0.213 4.127 4.340 0.000 0.000 0.242 12 R C 0.367 176.647 176.300 -0.032 0.000 0.813 12 R CA 2.344 58.421 56.100 -0.038 0.000 1.271 12 R CB -2.708 27.573 30.300 -0.033 0.000 0.686 12 R HN 0.281 nan 8.270 nan 0.000 0.571 13 T N 3.676 118.209 114.554 -0.035 0.000 2.466 13 T HA -0.114 4.236 4.350 0.000 0.000 0.446 13 T C -1.253 173.428 174.700 -0.032 0.000 0.891 13 T CA 0.783 62.858 62.100 -0.042 0.000 3.941 13 T CB -0.279 68.567 68.868 -0.038 0.000 0.549 13 T HN 0.422 nan 8.240 nan 0.000 0.198 14 P HA -0.032 nan 4.420 nan 0.000 0.229 14 P C 0.958 178.257 177.300 -0.002 0.000 1.160 14 P CA 0.753 63.867 63.100 0.023 0.000 0.777 14 P CB 0.178 31.904 31.700 0.043 0.000 0.814 15 K N -2.181 118.128 120.400 -0.151 0.000 3.564 15 K HA -0.197 4.123 4.320 0.000 0.000 0.278 15 K C -0.901 175.137 176.600 -0.937 0.000 1.048 15 K CA 1.189 57.209 56.287 -0.444 0.000 1.109 15 K CB -1.193 31.129 32.500 -0.297 0.000 1.405 15 K HN 0.235 nan 8.250 nan 0.000 0.452 16 F N 0.089 120.048 119.950 0.015 0.000 2.670 16 F HA 0.152 4.679 4.527 0.000 0.000 0.332 16 F C 0.554 176.365 175.800 0.019 0.000 1.179 16 F CA -0.587 57.422 58.000 0.015 0.000 1.076 16 F CB 1.211 40.221 39.000 0.017 0.000 1.322 16 F HN -0.115 nan 8.300 nan 0.000 0.515 17 K N 0.545 121.041 120.400 0.160 0.000 2.366 17 K HA -0.173 4.147 4.320 0.000 0.000 0.202 17 K C 1.135 177.799 176.600 0.106 0.000 1.045 17 K CA 2.333 58.680 56.287 0.101 0.000 0.934 17 K CB -0.492 32.050 32.500 0.069 0.000 0.746 17 K HN 0.546 nan 8.250 nan 0.000 0.470 18 V N -1.740 118.252 119.914 0.131 0.000 2.719 18 V HA 0.048 4.168 4.120 0.000 0.000 0.252 18 V C 1.608 177.770 176.094 0.113 0.000 1.065 18 V CA 0.748 63.107 62.300 0.098 0.000 1.086 18 V CB -0.660 31.203 31.823 0.067 0.000 0.700 18 V HN 0.233 nan 8.190 nan 0.000 0.467 19 R N 1.671 122.260 120.500 0.148 0.000 2.386 19 R HA 0.423 4.763 4.340 0.000 0.000 0.216 19 R C 0.711 177.135 176.300 0.206 0.000 1.119 19 R CA 0.494 56.697 56.100 0.170 0.000 1.158 19 R CB -0.417 29.998 30.300 0.191 0.000 1.057 19 R HN 0.625 nan 8.270 nan 0.000 0.489 20 A N 1.324 124.238 122.820 0.158 0.000 2.327 20 A HA 0.459 4.779 4.320 0.000 0.000 0.283 20 A C -0.620 177.090 177.584 0.211 0.000 1.127 20 A CA -0.420 51.687 52.037 0.117 0.000 0.810 20 A CB 0.222 19.257 19.000 0.058 0.000 1.066 20 A HN 0.385 nan 8.150 nan 0.000 0.492 21 Y N -0.856 119.460 120.300 0.027 0.000 2.521 21 Y HA 0.476 5.026 4.550 0.000 0.000 0.332 21 Y C 0.906 176.823 175.900 0.027 0.000 1.121 21 Y CA -0.418 57.697 58.100 0.025 0.000 1.037 21 Y CB 0.004 38.478 38.460 0.023 0.000 1.330 21 Y HN 0.819 nan 8.280 nan 0.000 0.452 22 T N 0.067 114.742 114.554 0.202 0.000 2.294 22 T HA -0.237 4.113 4.350 0.000 0.000 0.221 22 T C 0.274 175.034 174.700 0.101 0.000 1.526 22 T CA 1.588 63.765 62.100 0.128 0.000 1.180 22 T CB -0.633 68.319 68.868 0.140 0.000 0.859 22 T HN 0.894 nan 8.240 nan 0.000 0.400 23 R N -0.303 120.308 120.500 0.185 0.000 1.282 23 R HA -0.126 4.214 4.340 0.000 0.000 0.415 23 R C 0.014 176.369 176.300 0.091 0.000 1.333 23 R CA 0.020 56.210 56.100 0.149 0.000 1.160 23 R CB -1.618 28.749 30.300 0.111 0.000 3.395 23 R HN 0.842 nan 8.270 nan 0.000 0.494 24 C N 3.445 122.798 119.300 0.089 0.000 2.563 24 C HA 0.046 4.506 4.460 0.000 0.000 0.411 24 C C 2.310 177.333 174.990 0.054 0.000 1.386 24 C CA 0.564 59.626 59.018 0.073 0.000 1.703 24 C CB 0.504 28.280 27.740 0.060 0.000 2.596 24 C HN 0.647 nan 8.230 nan 0.000 0.605 25 V N 5.886 125.832 119.914 0.054 0.000 2.809 25 V HA -0.038 4.082 4.120 0.000 0.000 0.256 25 V C 2.271 178.383 176.094 0.031 0.000 1.080 25 V CA 2.378 64.701 62.300 0.039 0.000 1.102 25 V CB -0.784 31.067 31.823 0.045 0.000 0.705 25 V HN 0.974 nan 8.190 nan 0.000 0.475 26 R N -0.819 119.700 120.500 0.032 0.000 2.142 26 R HA 0.014 4.354 4.340 0.000 0.000 0.204 26 R C 2.134 178.446 176.300 0.019 0.000 1.059 26 R CA 1.458 57.571 56.100 0.022 0.000 1.055 26 R CB -0.041 30.269 30.300 0.018 0.000 0.976 26 R HN 0.689 nan 8.270 nan 0.000 0.483 27 C N -2.391 116.922 119.300 0.023 0.000 3.188 27 C HA 0.575 5.035 4.460 0.000 0.000 0.315 27 C C 1.441 176.450 174.990 0.031 0.000 1.285 27 C CA 0.190 59.221 59.018 0.021 0.000 1.729 27 C CB 0.467 28.216 27.740 0.015 0.000 2.257 27 C HN 0.646 nan 8.230 nan 0.000 0.645 28 G N 1.126 109.951 108.800 0.041 0.000 2.175 28 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 28 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 28 G C 0.219 175.162 174.900 0.071 0.000 0.982 28 G CA 0.267 45.401 45.100 0.056 0.000 0.641 28 G HN 0.694 nan 8.290 nan 0.000 0.527 29 R N 1.319 121.854 120.500 0.059 0.000 2.842 29 R HA 0.496 4.835 4.340 0.000 0.000 0.260 29 R C 1.864 178.212 176.300 0.080 0.000 1.495 29 R CA 1.106 57.241 56.100 0.059 0.000 1.024 29 R CB -0.601 29.727 30.300 0.046 0.000 1.147 29 R HN 0.699 nan 8.270 nan 0.000 0.553 30 A N 3.491 126.368 122.820 0.096 0.000 2.076 30 A HA -0.200 4.120 4.320 0.000 0.000 0.220 30 A C 2.037 179.664 177.584 0.071 0.000 1.160 30 A CA 1.386 53.496 52.037 0.123 0.000 0.653 30 A CB -0.287 18.787 19.000 0.123 0.000 0.801 30 A HN 0.651 nan 8.150 nan 0.000 0.455 31 R N 1.007 121.534 120.500 0.045 0.000 2.082 31 R HA -0.097 4.243 4.340 0.000 0.000 0.234 31 R C 0.688 177.010 176.300 0.036 0.000 1.136 31 R CA 1.923 58.040 56.100 0.028 0.000 0.935 31 R CB -0.230 30.084 30.300 0.023 0.000 0.842 31 R HN 0.546 nan 8.270 nan 0.000 0.430 32 S N -0.747 114.989 115.700 0.060 0.000 2.216 32 S HA 0.384 4.854 4.470 0.000 0.000 0.156 32 S C -0.861 173.817 174.600 0.130 0.000 1.665 32 S CA -1.076 57.166 58.200 0.069 0.000 1.262 32 S CB 1.066 64.313 63.200 0.079 0.000 1.207 32 S HN -0.046 nan 8.310 nan 0.000 0.427 33 V N 2.943 122.924 119.914 0.112 0.000 2.432 33 V HA 0.294 4.414 4.120 0.000 0.000 0.271 33 V C -0.604 175.602 176.094 0.186 0.000 1.046 33 V CA -0.478 61.923 62.300 0.168 0.000 0.945 33 V CB -0.233 31.673 31.823 0.139 0.000 0.992 33 V HN 0.760 nan 8.190 nan 0.000 0.471 34 Y N 5.552 125.925 120.300 0.122 0.000 2.636 34 Y HA 0.277 4.827 4.550 0.000 0.000 0.341 34 Y C 1.647 177.722 175.900 0.293 0.000 1.169 34 Y CA -0.202 58.017 58.100 0.198 0.000 1.498 34 Y CB -0.176 38.411 38.460 0.213 0.000 1.362 34 Y HN 0.593 nan 8.280 nan 0.000 0.494 35 R N 0.936 121.607 120.500 0.286 0.000 2.288 35 R HA -0.375 3.965 4.340 0.000 0.000 0.239 35 R C 1.802 178.273 176.300 0.285 0.000 1.109 35 R CA 2.638 58.878 56.100 0.233 0.000 0.896 35 R CB -0.975 29.424 30.300 0.165 0.000 0.967 35 R HN 0.685 nan 8.270 nan 0.000 0.420 36 F N -0.158 119.883 119.950 0.151 0.000 2.304 36 F HA -0.252 4.275 4.527 0.000 0.000 0.301 36 F C 1.074 176.750 175.800 -0.206 0.000 1.052 36 F CA 1.519 59.488 58.000 -0.052 0.000 1.389 36 F CB 0.113 39.038 39.000 -0.125 0.000 1.081 36 F HN 0.053 nan 8.300 nan 0.000 0.538 37 F N -1.593 118.496 119.950 0.232 0.000 2.880 37 F HA 0.355 4.882 4.527 0.000 0.000 0.346 37 F C 1.713 177.556 175.800 0.072 0.000 1.054 37 F CA 0.232 58.302 58.000 0.116 0.000 1.151 37 F CB -0.128 38.972 39.000 0.167 0.000 1.066 37 F HN -0.166 nan 8.300 nan 0.000 0.566 38 G N 1.852 110.829 108.800 0.294 0.000 2.168 38 G HA2 -0.296 3.664 3.960 0.000 0.000 0.257 38 G HA3 -0.296 3.664 3.960 0.000 0.000 0.257 38 G C -0.059 174.944 174.900 0.172 0.000 0.997 38 G CA 0.283 45.490 45.100 0.178 0.000 0.708 38 G HN 0.304 nan 8.290 nan 0.000 0.520 39 L N 0.039 121.394 121.223 0.219 0.000 2.334 39 L HA 0.567 4.907 4.340 0.000 0.000 0.273 39 L C 1.554 178.488 176.870 0.107 0.000 1.013 39 L CA -0.997 53.909 54.840 0.111 0.000 0.816 39 L CB 1.754 43.820 42.059 0.012 0.000 1.278 39 L HN 0.479 nan 8.230 nan 0.000 0.431 40 C N 1.106 120.444 119.300 0.063 0.000 2.595 40 C HA 0.294 4.754 4.460 0.000 0.000 0.384 40 C C 1.924 176.926 174.990 0.021 0.000 1.289 40 C CA -0.704 58.361 59.018 0.078 0.000 2.372 40 C CB 0.835 28.605 27.740 0.049 0.000 2.593 40 C HN 1.054 nan 8.230 nan 0.000 0.639 41 R N 2.179 122.723 120.500 0.075 0.000 2.113 41 R HA -0.179 4.161 4.340 0.000 0.000 0.244 41 R C 1.583 177.823 176.300 -0.100 0.000 1.142 41 R CA 2.581 58.674 56.100 -0.012 0.000 0.953 41 R CB -0.806 29.544 30.300 0.084 0.000 0.860 41 R HN 0.823 nan 8.270 nan 0.000 0.438 42 I N 0.950 121.485 120.570 -0.059 0.000 2.058 42 I HA -0.362 3.808 4.170 0.000 0.000 0.235 42 I C 2.553 178.600 176.117 -0.116 0.000 1.053 42 I CA 1.651 62.901 61.300 -0.083 0.000 1.313 42 I CB -0.748 37.223 38.000 -0.049 0.000 1.039 42 I HN 0.330 nan 8.210 nan 0.000 0.396 43 C N 0.757 120.005 119.300 -0.087 0.000 2.385 43 C HA -0.210 4.250 4.460 0.000 0.000 0.275 43 C C 2.772 177.675 174.990 -0.145 0.000 1.207 43 C CA 0.866 59.831 59.018 -0.088 0.000 1.760 43 C CB -1.302 26.409 27.740 -0.048 0.000 2.051 43 C HN 0.589 nan 8.230 nan 0.000 0.467 44 L N 1.787 122.879 121.223 -0.218 0.000 2.021 44 L HA -0.197 4.143 4.340 0.000 0.000 0.215 44 L C 2.516 179.217 176.870 -0.282 0.000 1.074 44 L CA 2.173 56.794 54.840 -0.366 0.000 0.760 44 L CB -1.173 40.537 42.059 -0.580 0.000 0.889 44 L HN 0.332 nan 8.230 nan 0.000 0.433 45 R N -0.683 119.665 120.500 -0.252 0.000 2.062 45 R HA -0.105 4.235 4.340 0.000 0.000 0.229 45 R C 2.210 178.326 176.300 -0.305 0.000 1.128 45 R CA 1.415 57.353 56.100 -0.270 0.000 0.960 45 R CB -0.139 29.972 30.300 -0.315 0.000 0.855 45 R HN 0.588 nan 8.270 nan 0.000 0.432 46 E N 0.472 120.528 120.200 -0.240 0.000 2.070 46 E HA -0.260 4.090 4.350 0.000 0.000 0.197 46 E C 2.104 178.671 176.600 -0.056 0.000 1.004 46 E CA 1.544 57.848 56.400 -0.160 0.000 0.805 46 E CB -0.177 29.463 29.700 -0.099 0.000 0.744 46 E HN 0.333 nan 8.360 nan 0.000 0.451 47 L N 0.541 121.731 121.223 -0.056 0.000 2.005 47 L HA -0.167 4.173 4.340 0.000 0.000 0.207 47 L C 2.656 179.541 176.870 0.025 0.000 1.072 47 L CA 1.020 55.854 54.840 -0.010 0.000 0.744 47 L CB -0.510 41.536 42.059 -0.022 0.000 0.895 47 L HN 0.151 nan 8.230 nan 0.000 0.433 48 A N -0.784 122.036 122.820 0.000 0.000 1.997 48 A HA -0.307 4.013 4.320 0.000 0.000 0.221 48 A C 1.984 179.652 177.584 0.140 0.000 1.172 48 A CA 2.015 54.083 52.037 0.052 0.000 0.645 48 A CB -0.855 18.152 19.000 0.012 0.000 0.813 48 A HN 0.461 nan 8.150 nan 0.000 0.454 49 H N -0.377 118.676 119.070 -0.029 0.000 2.389 49 H HA 0.004 4.560 4.556 0.000 0.000 0.299 49 H C 2.007 177.331 175.328 -0.007 0.000 1.081 49 H CA 1.699 57.737 56.048 -0.017 0.000 1.345 49 H CB -0.068 29.682 29.762 -0.020 0.000 1.393 49 H HN 0.528 nan 8.280 nan 0.000 0.520 50 K N -1.185 119.286 120.400 0.118 0.000 2.155 50 K HA 0.016 4.336 4.320 0.000 0.000 0.203 50 K C 1.068 177.694 176.600 0.043 0.000 1.052 50 K CA 0.871 57.196 56.287 0.063 0.000 0.948 50 K CB 0.351 32.880 32.500 0.049 0.000 0.728 50 K HN 0.474 nan 8.250 nan 0.000 0.448 51 G N 0.999 109.829 108.800 0.050 0.000 2.148 51 G HA2 -0.247 3.713 3.960 0.000 0.000 0.203 51 G HA3 -0.247 3.713 3.960 0.000 0.000 0.203 51 G C 0.427 175.356 174.900 0.049 0.000 0.993 51 G CA 0.032 45.157 45.100 0.043 0.000 0.661 51 G HN 0.315 nan 8.290 nan 0.000 0.518 52 Q N -0.534 119.298 119.800 0.052 0.000 2.482 52 Q HA 0.261 4.601 4.340 0.000 0.000 0.209 52 Q C 0.801 176.850 176.000 0.082 0.000 0.961 52 Q CA 0.422 56.258 55.803 0.055 0.000 0.945 52 Q CB 0.154 28.920 28.738 0.047 0.000 1.012 52 Q HN 0.550 nan 8.270 nan 0.000 0.515 53 L N 3.397 124.681 121.223 0.101 0.000 2.283 53 L HA 0.353 4.693 4.340 0.000 0.000 0.281 53 L C -2.135 174.817 176.870 0.137 0.000 1.033 53 L CA -1.996 52.943 54.840 0.165 0.000 0.848 53 L CB 0.660 42.845 42.059 0.210 0.000 1.226 53 L HN -0.116 nan 8.230 nan 0.000 0.429 54 P HA -0.031 nan 4.420 nan 0.000 0.264 54 P C 0.977 178.333 177.300 0.094 0.000 1.183 54 P CA 0.677 63.828 63.100 0.084 0.000 0.763 54 P CB 0.966 32.703 31.700 0.063 0.000 0.807 55 G N 2.187 111.027 108.800 0.066 0.000 2.249 55 G HA2 -0.287 3.673 3.960 0.000 0.000 0.269 55 G HA3 -0.287 3.673 3.960 0.000 0.000 0.269 55 G C 0.214 175.154 174.900 0.066 0.000 0.979 55 G CA 0.409 45.543 45.100 0.056 0.000 0.644 55 G HN 0.553 nan 8.290 nan 0.000 0.546 56 V N 1.818 121.792 119.914 0.099 0.000 2.352 56 V HA 0.449 4.569 4.120 0.000 0.000 0.253 56 V C 0.891 177.025 176.094 0.066 0.000 1.083 56 V CA 0.160 62.524 62.300 0.108 0.000 0.993 56 V CB 0.555 32.494 31.823 0.193 0.000 1.111 56 V HN 0.538 nan 8.190 nan 0.000 0.490 57 R N 3.711 124.235 120.500 0.040 0.000 2.797 57 R HA 0.519 4.859 4.340 0.000 0.000 0.251 57 R C -0.201 176.115 176.300 0.027 0.000 1.107 57 R CA -0.993 55.123 56.100 0.027 0.000 1.084 57 R CB 1.207 31.517 30.300 0.017 0.000 1.205 57 R HN 0.511 nan 8.270 nan 0.000 0.515 58 K N 0.975 121.390 120.400 0.025 0.000 2.276 58 K HA 0.241 4.561 4.320 0.000 0.000 0.283 58 K C -0.414 176.227 176.600 0.068 0.000 1.044 58 K CA -0.256 56.057 56.287 0.044 0.000 0.944 58 K CB 1.539 34.056 32.500 0.029 0.000 1.012 58 K HN 0.592 nan 8.250 nan 0.000 0.472 59 A N 2.002 124.886 122.820 0.106 0.000 2.366 59 A HA 0.348 4.668 4.320 0.000 0.000 0.249 59 A C -0.040 177.743 177.584 0.331 0.000 1.084 59 A CA -0.035 52.106 52.037 0.172 0.000 0.794 59 A CB 0.743 19.856 19.000 0.188 0.000 1.034 59 A HN 0.568 nan 8.150 nan 0.000 0.491 60 S N 0.213 116.220 115.700 0.512 0.000 2.596 60 S HA 0.548 5.018 4.470 0.000 0.000 0.305 60 S C -1.291 173.702 174.600 0.654 0.000 1.086 60 S CA 0.055 58.554 58.200 0.499 0.000 0.909 60 S CB -0.115 63.209 63.200 0.206 0.000 1.106 60 S HN 1.811 nan 8.310 nan 0.000 0.450 61 W N 0.000 121.300 121.300 0.001 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.346 57.345 0.001 0.000 1.226 61 W CB 0.000 29.461 29.460 0.001 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535