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 3oi2_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 0.000 177.600 177.584 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 19.010 19.000 0.017 0.000 0.831 3 R N -0.219 120.297 120.500 0.027 0.000 2.243 3 R HA 0.167 4.507 4.340 -0.000 0.000 0.193 3 R C 1.780 178.101 176.300 0.034 0.000 0.933 3 R CA 1.114 57.234 56.100 0.033 0.000 1.105 3 R CB 0.029 30.348 30.300 0.030 0.000 1.169 3 R HN 0.253 nan 8.270 nan 0.000 0.599 4 K N 1.177 121.593 120.400 0.026 0.000 2.002 4 K HA 0.031 4.351 4.320 -0.000 0.000 0.209 4 K C 1.824 178.439 176.600 0.025 0.000 1.048 4 K CA 1.887 58.188 56.287 0.023 0.000 0.930 4 K CB -0.374 32.136 32.500 0.017 0.000 0.714 4 K HN 0.206 nan 8.250 nan 0.000 0.438 5 A N 0.644 123.479 122.820 0.025 0.000 2.032 5 A HA -0.151 4.169 4.320 -0.000 0.000 0.221 5 A C 2.127 179.733 177.584 0.037 0.000 1.165 5 A CA 1.674 53.727 52.037 0.027 0.000 0.645 5 A CB -0.672 18.343 19.000 0.025 0.000 0.807 5 A HN 0.364 nan 8.150 nan 0.000 0.453 6 L N -0.368 120.883 121.223 0.046 0.000 2.127 6 L HA -0.062 4.277 4.340 -0.000 0.000 0.203 6 L C 2.552 179.461 176.870 0.065 0.000 1.080 6 L CA 1.201 56.084 54.840 0.071 0.000 0.768 6 L CB -0.568 41.542 42.059 0.086 0.000 0.924 6 L HN 0.646 nan 8.230 nan 0.000 0.444 7 I N -1.985 118.611 120.570 0.044 0.000 2.423 7 I HA -0.258 3.912 4.170 -0.000 0.000 0.254 7 I C 1.831 177.951 176.117 0.005 0.000 1.151 7 I CA 1.608 62.922 61.300 0.023 0.000 1.421 7 I CB -0.360 37.651 38.000 0.018 0.000 1.079 7 I HN 0.280 nan 8.210 nan 0.000 0.431 8 E N 1.314 121.522 120.200 0.013 0.000 2.190 8 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 8 E C 2.047 178.653 176.600 0.009 0.000 0.978 8 E CA 0.357 56.759 56.400 0.005 0.000 0.839 8 E CB -0.017 29.688 29.700 0.008 0.000 0.787 8 E HN 0.433 nan 8.360 nan 0.000 0.473 9 K N 0.762 121.181 120.400 0.031 0.000 2.360 9 K HA -0.117 4.203 4.320 -0.000 0.000 0.201 9 K C 1.815 178.443 176.600 0.048 0.000 1.046 9 K CA 0.951 57.271 56.287 0.054 0.000 0.940 9 K CB 0.029 32.580 32.500 0.086 0.000 0.748 9 K HN 0.098 nan 8.250 nan 0.000 0.465 10 A N 1.188 124.002 122.820 -0.009 0.000 1.878 10 A HA -0.080 4.240 4.320 -0.000 0.000 0.213 10 A C 1.655 179.140 177.584 -0.166 0.000 1.192 10 A CA 1.050 52.990 52.037 -0.162 0.000 0.619 10 A CB -0.126 18.749 19.000 -0.208 0.000 0.837 10 A HN 0.250 nan 8.150 nan 0.000 0.446 11 K N -0.198 120.146 120.400 -0.093 0.000 2.365 11 K HA 0.014 4.334 4.320 -0.000 0.000 0.199 11 K C 0.476 177.048 176.600 -0.047 0.000 1.045 11 K CA 0.311 56.555 56.287 -0.072 0.000 0.962 11 K CB 0.012 32.484 32.500 -0.048 0.000 0.759 11 K HN 0.230 nan 8.250 nan 0.000 0.469 12 R N 1.696 122.178 120.500 -0.029 0.000 2.242 12 R HA 0.078 4.418 4.340 -0.000 0.000 0.334 12 R C -0.459 175.841 176.300 -0.000 0.000 1.071 12 R CA 0.234 56.328 56.100 -0.010 0.000 0.922 12 R CB 0.604 30.908 30.300 0.006 0.000 1.023 12 R HN -0.021 nan 8.270 nan 0.000 0.458 13 T N 3.838 118.388 114.554 -0.007 0.000 3.316 13 T HA 0.136 4.486 4.350 -0.000 0.000 0.253 13 T C -1.413 173.277 174.700 -0.017 0.000 0.995 13 T CA -0.824 61.277 62.100 0.002 0.000 1.031 13 T CB 0.696 69.564 68.868 -0.001 0.000 1.125 13 T HN 0.500 nan 8.240 nan 0.000 0.539 14 P HA 0.134 nan 4.420 nan 0.000 0.225 14 P C 0.346 177.581 177.300 -0.109 0.000 1.156 14 P CA 0.496 63.563 63.100 -0.054 0.000 0.787 14 P CB 0.545 32.222 31.700 -0.040 0.000 0.802 15 K N 0.275 120.622 120.400 -0.088 0.000 2.208 15 K HA 0.307 4.627 4.320 -0.000 0.000 0.247 15 K C 0.162 176.710 176.600 -0.086 0.000 0.953 15 K CA -1.163 55.005 56.287 -0.198 0.000 0.837 15 K CB 0.812 33.296 32.500 -0.027 0.000 1.131 15 K HN -0.093 nan 8.250 nan 0.000 0.431 16 F N 1.309 121.272 119.950 0.022 0.000 2.085 16 F HA -0.309 4.218 4.527 -0.000 0.000 0.323 16 F C 1.831 177.649 175.800 0.030 0.000 0.731 16 F CA 0.625 58.638 58.000 0.022 0.000 0.967 16 F CB -0.196 38.816 39.000 0.020 0.000 0.818 16 F HN 0.567 nan 8.300 nan 0.000 0.594 17 K N 0.224 120.739 120.400 0.191 0.000 2.515 17 K HA -0.002 4.318 4.320 -0.000 0.000 0.196 17 K C 1.126 177.804 176.600 0.130 0.000 1.038 17 K CA 1.356 57.717 56.287 0.123 0.000 0.967 17 K CB -0.370 32.180 32.500 0.083 0.000 0.780 17 K HN 0.527 nan 8.250 nan 0.000 0.483 18 V N 0.899 120.907 119.914 0.157 0.000 2.427 18 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 18 V C 1.871 178.036 176.094 0.118 0.000 1.051 18 V CA 1.362 63.724 62.300 0.103 0.000 1.048 18 V CB -0.707 31.145 31.823 0.049 0.000 0.666 18 V HN 0.310 nan 8.190 nan 0.000 0.456 19 R N 0.991 121.590 120.500 0.165 0.000 2.325 19 R HA 0.343 4.683 4.340 -0.000 0.000 0.214 19 R C 1.261 177.741 176.300 0.300 0.000 0.961 19 R CA 0.528 56.746 56.100 0.197 0.000 1.086 19 R CB -0.172 30.247 30.300 0.199 0.000 1.037 19 R HN 0.463 nan 8.270 nan 0.000 0.493 20 A N 1.441 124.386 122.820 0.209 0.000 3.019 20 A HA 0.087 4.407 4.320 -0.000 0.000 0.262 20 A C 0.176 177.839 177.584 0.132 0.000 1.509 20 A CA -0.618 51.502 52.037 0.138 0.000 1.159 20 A CB -0.743 18.303 19.000 0.076 0.000 1.042 20 A HN 0.346 nan 8.150 nan 0.000 0.641 21 Y N -0.129 120.187 120.300 0.027 0.000 2.527 21 Y HA 0.474 5.024 4.550 -0.000 0.000 0.461 21 Y C 0.745 176.659 175.900 0.022 0.000 1.330 21 Y CA -0.242 57.871 58.100 0.022 0.000 2.062 21 Y CB -0.973 37.498 38.460 0.019 0.000 1.757 21 Y HN 0.246 nan 8.280 nan 0.000 0.696 22 T N -1.186 113.345 114.554 -0.039 0.000 2.930 22 T HA 0.704 5.054 4.350 -0.000 0.000 0.290 22 T C -1.097 173.510 174.700 -0.155 0.000 1.052 22 T CA -1.065 60.960 62.100 -0.125 0.000 1.017 22 T CB 2.097 70.973 68.868 0.013 0.000 1.137 22 T HN 0.815 nan 8.240 nan 0.000 0.511 23 R N 0.721 121.150 120.500 -0.119 0.000 2.549 23 R HA 0.440 4.780 4.340 -0.000 0.000 0.291 23 R C -0.665 175.631 176.300 -0.006 0.000 1.164 23 R CA -0.525 55.542 56.100 -0.056 0.000 0.973 23 R CB 0.322 30.544 30.300 -0.130 0.000 1.210 23 R HN 1.050 nan 8.270 nan 0.000 0.422 24 C N 3.949 123.273 119.300 0.039 0.000 2.155 24 C HA -0.054 4.405 4.460 -0.000 0.000 0.392 24 C C 2.097 177.104 174.990 0.028 0.000 1.524 24 C CA 0.248 59.296 59.018 0.050 0.000 1.479 24 C CB -0.485 27.293 27.740 0.062 0.000 2.559 24 C HN 0.742 nan 8.230 nan 0.000 0.581 25 V N 6.865 126.797 119.914 0.029 0.000 2.244 25 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 25 V C 2.454 178.556 176.094 0.012 0.000 1.042 25 V CA 2.218 64.527 62.300 0.014 0.000 1.006 25 V CB -0.600 31.233 31.823 0.016 0.000 0.641 25 V HN 0.872 nan 8.190 nan 0.000 0.446 26 R N -0.106 120.404 120.500 0.016 0.000 2.057 26 R HA -0.043 4.297 4.340 -0.000 0.000 0.229 26 R C 1.212 177.521 176.300 0.015 0.000 1.136 26 R CA 1.385 57.493 56.100 0.013 0.000 0.952 26 R CB -0.404 29.902 30.300 0.010 0.000 0.848 26 R HN 0.655 nan 8.270 nan 0.000 0.430 27 C N 0.289 119.602 119.300 0.020 0.000 2.295 27 C HA 0.646 5.106 4.460 -0.000 0.000 0.331 27 C C 0.978 175.985 174.990 0.029 0.000 1.280 27 C CA -1.551 57.481 59.018 0.023 0.000 1.746 27 C CB 0.537 28.292 27.740 0.025 0.000 2.328 27 C HN 0.461 nan 8.230 nan 0.000 0.521 28 G N 3.580 112.396 108.800 0.028 0.000 2.401 28 G HA2 0.323 4.283 3.960 -0.000 0.000 0.288 28 G HA3 0.323 4.283 3.960 -0.000 0.000 0.288 28 G C 0.037 174.965 174.900 0.047 0.000 0.917 28 G CA 0.081 45.202 45.100 0.035 0.000 1.610 28 G HN 1.056 nan 8.290 nan 0.000 0.439 29 R N 1.728 122.262 120.500 0.056 0.000 2.508 29 R HA 0.478 4.818 4.340 -0.000 0.000 0.283 29 R C 0.539 176.894 176.300 0.093 0.000 1.120 29 R CA -0.295 55.846 56.100 0.069 0.000 0.958 29 R CB 1.113 31.450 30.300 0.061 0.000 1.215 29 R HN 0.339 nan 8.270 nan 0.000 0.427 30 A N 4.300 127.192 122.820 0.120 0.000 2.095 30 A HA 0.244 4.564 4.320 -0.000 0.000 0.212 30 A C 0.605 178.261 177.584 0.121 0.000 1.162 30 A CA 0.232 52.375 52.037 0.175 0.000 0.753 30 A CB 0.200 19.348 19.000 0.247 0.000 0.840 30 A HN 0.585 nan 8.150 nan 0.000 0.468 31 R N 0.587 121.135 120.500 0.080 0.000 2.457 31 R HA 0.350 4.690 4.340 -0.000 0.000 0.284 31 R C 0.408 176.738 176.300 0.050 0.000 1.024 31 R CA 0.554 56.685 56.100 0.052 0.000 1.025 31 R CB 0.680 31.002 30.300 0.037 0.000 1.063 31 R HN 0.634 nan 8.270 nan 0.000 0.493 32 S N -0.781 114.927 115.700 0.013 0.000 3.550 32 S HA -0.128 4.342 4.470 -0.000 0.000 0.372 32 S C -0.208 174.418 174.600 0.042 0.000 0.966 32 S CA 0.173 58.360 58.200 -0.020 0.000 1.229 32 S CB -1.908 61.321 63.200 0.049 0.000 0.917 32 S HN 0.299 nan 8.310 nan 0.000 0.496 33 V N 2.438 122.365 119.914 0.022 0.000 2.383 33 V HA 0.492 4.612 4.120 -0.000 0.000 0.275 33 V C 0.226 176.372 176.094 0.088 0.000 1.036 33 V CA -0.753 61.623 62.300 0.126 0.000 0.889 33 V CB 0.356 32.239 31.823 0.101 0.000 0.985 33 V HN 0.508 nan 8.190 nan 0.000 0.459 34 Y N 4.218 124.591 120.300 0.120 0.000 2.304 34 Y HA 0.383 4.933 4.550 -0.000 0.000 0.328 34 Y C 1.582 177.581 175.900 0.165 0.000 1.123 34 Y CA -0.693 57.509 58.100 0.171 0.000 1.218 34 Y CB 0.767 39.392 38.460 0.274 0.000 1.207 34 Y HN 0.505 nan 8.280 nan 0.000 0.495 35 R N 1.707 122.360 120.500 0.254 0.000 2.073 35 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 35 R C 1.830 178.238 176.300 0.180 0.000 1.134 35 R CA 1.729 57.931 56.100 0.171 0.000 0.952 35 R CB -0.446 29.927 30.300 0.123 0.000 0.850 35 R HN 0.742 nan 8.270 nan 0.000 0.433 36 F N 0.799 120.799 119.950 0.084 0.000 2.046 36 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 36 F C 1.805 177.523 175.800 -0.137 0.000 1.123 36 F CA 1.664 59.619 58.000 -0.076 0.000 1.199 36 F CB -0.198 38.699 39.000 -0.172 0.000 0.972 36 F HN -0.156 nan 8.300 nan 0.000 0.474 37 F N 0.159 120.167 119.950 0.096 0.000 2.270 37 F HA 0.193 4.720 4.527 -0.000 0.000 0.295 37 F C 2.208 177.976 175.800 -0.054 0.000 1.087 37 F CA 1.157 59.126 58.000 -0.052 0.000 1.365 37 F CB -0.748 38.278 39.000 0.042 0.000 1.056 37 F HN 0.187 nan 8.300 nan 0.000 0.506 38 G N 0.736 109.656 108.800 0.200 0.000 2.159 38 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.256 38 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.256 38 G C 0.030 175.008 174.900 0.130 0.000 0.977 38 G CA 0.305 45.476 45.100 0.119 0.000 0.652 38 G HN 0.290 nan 8.290 nan 0.000 0.531 39 L N -0.058 121.274 121.223 0.180 0.000 2.319 39 L HA 0.744 5.084 4.340 -0.000 0.000 0.267 39 L C 1.524 178.483 176.870 0.148 0.000 1.011 39 L CA -1.090 53.811 54.840 0.102 0.000 0.818 39 L CB 1.441 43.508 42.059 0.014 0.000 1.316 39 L HN 0.427 nan 8.230 nan 0.000 0.432 40 C N -0.288 119.076 119.300 0.107 0.000 2.551 40 C HA 0.448 4.908 4.460 -0.000 0.000 0.377 40 C C 1.940 176.984 174.990 0.090 0.000 1.622 40 C CA -0.524 58.603 59.018 0.182 0.000 1.980 40 C CB 0.843 28.659 27.740 0.126 0.000 1.946 40 C HN 1.031 nan 8.230 nan 0.000 0.525 41 R N 0.606 121.212 120.500 0.176 0.000 2.090 41 R HA -0.013 4.327 4.340 -0.000 0.000 0.228 41 R C 1.646 177.932 176.300 -0.023 0.000 1.110 41 R CA 1.751 57.891 56.100 0.067 0.000 0.973 41 R CB -0.495 29.904 30.300 0.164 0.000 0.869 41 R HN 0.697 nan 8.270 nan 0.000 0.440 42 I N 0.991 121.567 120.570 0.010 0.000 2.179 42 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 42 I C 2.246 178.341 176.117 -0.037 0.000 1.088 42 I CA 1.039 62.336 61.300 -0.005 0.000 1.357 42 I CB -1.378 36.631 38.000 0.015 0.000 1.051 42 I HN 0.299 nan 8.210 nan 0.000 0.409 43 C N 0.591 119.866 119.300 -0.041 0.000 2.475 43 C HA -0.012 4.448 4.460 -0.000 0.000 0.279 43 C C 2.822 177.733 174.990 -0.131 0.000 1.322 43 C CA -0.079 58.904 59.018 -0.058 0.000 1.734 43 C CB -0.850 26.874 27.740 -0.028 0.000 2.005 43 C HN 0.553 nan 8.230 nan 0.000 0.495 44 L N 2.087 123.185 121.223 -0.210 0.000 1.990 44 L HA -0.171 4.168 4.340 -0.000 0.000 0.213 44 L C 2.537 179.198 176.870 -0.348 0.000 1.072 44 L CA 2.070 56.678 54.840 -0.387 0.000 0.755 44 L CB -1.066 40.636 42.059 -0.594 0.000 0.889 44 L HN 0.247 nan 8.230 nan 0.000 0.432 45 R N -0.634 119.691 120.500 -0.292 0.000 2.081 45 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 45 R C 2.223 178.322 176.300 -0.334 0.000 1.131 45 R CA 1.815 57.705 56.100 -0.349 0.000 0.960 45 R CB -0.196 29.965 30.300 -0.233 0.000 0.856 45 R HN 0.623 nan 8.270 nan 0.000 0.436 46 E N 0.281 120.398 120.200 -0.138 0.000 2.049 46 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 46 E C 2.067 178.642 176.600 -0.043 0.000 1.007 46 E CA 1.536 57.917 56.400 -0.031 0.000 0.809 46 E CB -0.154 29.538 29.700 -0.012 0.000 0.749 46 E HN 0.333 nan 8.360 nan 0.000 0.450 47 L N 0.391 121.561 121.223 -0.089 0.000 2.093 47 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 47 L C 2.605 179.432 176.870 -0.072 0.000 1.085 47 L CA 0.854 55.656 54.840 -0.064 0.000 0.755 47 L CB -0.550 41.467 42.059 -0.070 0.000 0.904 47 L HN 0.173 nan 8.230 nan 0.000 0.435 48 A N -0.753 121.967 122.820 -0.167 0.000 1.940 48 A HA -0.242 4.077 4.320 -0.000 0.000 0.219 48 A C 2.030 179.571 177.584 -0.071 0.000 1.176 48 A CA 1.492 53.432 52.037 -0.162 0.000 0.631 48 A CB -0.702 18.126 19.000 -0.286 0.000 0.814 48 A HN 0.408 nan 8.150 nan 0.000 0.446 49 H N -0.095 118.953 119.070 -0.036 0.000 2.457 49 H HA 0.015 4.571 4.556 -0.000 0.000 0.294 49 H C 1.850 177.169 175.328 -0.014 0.000 1.064 49 H CA 1.459 57.493 56.048 -0.023 0.000 1.330 49 H CB -0.048 29.699 29.762 -0.025 0.000 1.395 49 H HN 0.574 nan 8.280 nan 0.000 0.541 50 K N -0.823 119.638 120.400 0.102 0.000 2.116 50 K HA 0.037 4.357 4.320 -0.000 0.000 0.203 50 K C 1.357 177.984 176.600 0.045 0.000 1.052 50 K CA 0.809 57.130 56.287 0.057 0.000 0.952 50 K CB 0.492 33.014 32.500 0.037 0.000 0.729 50 K HN 0.389 nan 8.250 nan 0.000 0.446 51 G N 1.148 109.972 108.800 0.039 0.000 2.179 51 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 51 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 51 G C 0.389 175.310 174.900 0.035 0.000 0.990 51 G CA 0.001 45.123 45.100 0.037 0.000 0.646 51 G HN 0.322 nan 8.290 nan 0.000 0.517 52 Q N -0.031 119.787 119.800 0.029 0.000 2.541 52 Q HA 0.267 4.607 4.340 -0.000 0.000 0.216 52 Q C 0.249 176.277 176.000 0.045 0.000 0.968 52 Q CA 0.530 56.351 55.803 0.030 0.000 0.989 52 Q CB -0.144 28.606 28.738 0.020 0.000 0.991 52 Q HN 0.575 nan 8.270 nan 0.000 0.549 53 L N 1.201 122.461 121.223 0.060 0.000 2.406 53 L HA 0.408 4.748 4.340 -0.000 0.000 0.270 53 L C -2.432 174.510 176.870 0.121 0.000 0.982 53 L CA -2.299 52.613 54.840 0.120 0.000 0.843 53 L CB 1.631 43.773 42.059 0.138 0.000 1.225 53 L HN -0.153 nan 8.230 nan 0.000 0.412 54 P HA 0.093 nan 4.420 nan 0.000 0.264 54 P C 0.980 178.346 177.300 0.109 0.000 1.193 54 P CA 0.737 63.891 63.100 0.089 0.000 0.763 54 P CB 1.020 32.761 31.700 0.069 0.000 0.810 55 G N 2.099 110.948 108.800 0.082 0.000 2.562 55 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.241 55 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.241 55 G C 0.279 175.232 174.900 0.089 0.000 1.120 55 G CA 0.245 45.392 45.100 0.078 0.000 0.673 55 G HN 0.545 nan 8.290 nan 0.000 0.519 56 V N 3.161 123.151 119.914 0.127 0.000 2.459 56 V HA 0.263 4.383 4.120 -0.000 0.000 0.255 56 V C 1.131 177.266 176.094 0.068 0.000 1.015 56 V CA 1.127 63.502 62.300 0.125 0.000 1.163 56 V CB -0.097 31.827 31.823 0.169 0.000 1.109 56 V HN 0.633 nan 8.190 nan 0.000 0.473 57 R N 3.932 124.469 120.500 0.062 0.000 2.596 57 R HA 0.375 4.715 4.340 -0.000 0.000 0.267 57 R C 0.226 176.557 176.300 0.051 0.000 1.026 57 R CA -1.039 55.093 56.100 0.053 0.000 1.087 57 R CB 0.775 31.108 30.300 0.055 0.000 1.132 57 R HN 0.394 nan 8.270 nan 0.000 0.531 58 K N 1.929 122.361 120.400 0.054 0.000 2.383 58 K HA 0.131 4.451 4.320 -0.000 0.000 0.286 58 K C -0.744 175.901 176.600 0.075 0.000 1.051 58 K CA 0.144 56.465 56.287 0.057 0.000 0.974 58 K CB 0.839 33.378 32.500 0.064 0.000 0.968 58 K HN 0.710 nan 8.250 nan 0.000 0.475 59 A N 3.096 125.978 122.820 0.103 0.000 2.555 59 A HA 0.169 4.489 4.320 -0.000 0.000 0.233 59 A C -0.409 177.248 177.584 0.121 0.000 1.060 59 A CA 0.397 52.545 52.037 0.186 0.000 0.759 59 A CB 0.213 19.408 19.000 0.325 0.000 0.995 59 A HN 0.643 nan 8.150 nan 0.000 0.506 60 S N 0.943 116.761 115.700 0.197 0.000 2.545 60 S HA 0.487 4.957 4.470 -0.000 0.000 0.259 60 S C -0.984 173.749 174.600 0.221 0.000 1.092 60 S CA -0.346 57.905 58.200 0.085 0.000 1.054 60 S CB 0.308 63.541 63.200 0.055 0.000 1.146 60 S HN 1.252 nan 8.310 nan 0.000 0.447 61 W N 0.000 121.303 121.300 0.006 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.348 57.345 0.004 0.000 1.226 61 W CB 0.000 29.462 29.460 0.004 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535