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 2uxc_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 0.000 177.607 177.584 0.039 0.000 1.274 2 A CA 0.000 52.065 52.037 0.046 0.000 0.836 2 A CB 0.000 19.027 19.000 0.044 0.000 0.831 3 R N 0.814 121.338 120.500 0.039 0.000 2.428 3 R HA 0.540 4.880 4.340 -0.000 0.000 0.294 3 R C 1.111 177.432 176.300 0.035 0.000 1.000 3 R CA -0.589 55.530 56.100 0.032 0.000 0.960 3 R CB 0.989 31.305 30.300 0.028 0.000 1.076 3 R HN 0.450 nan 8.270 nan 0.000 0.475 4 K N 1.770 122.187 120.400 0.027 0.000 2.097 4 K HA -0.311 4.009 4.320 -0.000 0.000 0.214 4 K C 1.744 178.360 176.600 0.028 0.000 1.052 4 K CA 2.277 58.579 56.287 0.025 0.000 0.932 4 K CB -0.311 32.200 32.500 0.018 0.000 0.716 4 K HN 0.738 nan 8.250 nan 0.000 0.455 5 A N 0.694 123.531 122.820 0.027 0.000 2.204 5 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 5 A C 1.826 179.436 177.584 0.042 0.000 1.165 5 A CA 1.373 53.428 52.037 0.029 0.000 0.671 5 A CB -0.347 18.669 19.000 0.027 0.000 0.792 5 A HN 0.262 nan 8.150 nan 0.000 0.473 6 L N -1.628 119.629 121.223 0.056 0.000 2.672 6 L HA 0.259 4.599 4.340 -0.000 0.000 0.236 6 L C 1.300 178.224 176.870 0.090 0.000 1.092 6 L CA 0.101 54.996 54.840 0.092 0.000 0.887 6 L CB 0.112 42.239 42.059 0.113 0.000 1.168 6 L HN 0.292 nan 8.230 nan 0.000 0.502 7 I N 0.713 121.316 120.570 0.055 0.000 3.680 7 I HA -0.118 4.052 4.170 -0.000 0.000 0.306 7 I C 1.836 177.953 176.117 -0.000 0.000 1.260 7 I CA 0.277 61.596 61.300 0.032 0.000 1.201 7 I CB -0.099 37.919 38.000 0.029 0.000 1.009 7 I HN 0.300 nan 8.210 nan 0.000 0.467 8 E N 1.399 121.602 120.200 0.005 0.000 2.216 8 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 8 E C 2.039 178.614 176.600 -0.043 0.000 0.988 8 E CA 0.493 56.886 56.400 -0.011 0.000 0.834 8 E CB -0.277 29.425 29.700 0.004 0.000 0.772 8 E HN 0.170 nan 8.360 nan 0.000 0.479 9 K N 2.021 122.379 120.400 -0.070 0.000 2.071 9 K HA -0.325 3.995 4.320 -0.000 0.000 0.217 9 K C 1.992 178.493 176.600 -0.165 0.000 1.054 9 K CA 2.312 58.496 56.287 -0.173 0.000 0.937 9 K CB -0.924 31.301 32.500 -0.458 0.000 0.719 9 K HN 0.250 nan 8.250 nan 0.000 0.454 10 A N 2.278 125.012 122.820 -0.143 0.000 2.016 10 A HA -0.256 4.064 4.320 -0.000 0.000 0.225 10 A C 0.936 178.472 177.584 -0.080 0.000 1.230 10 A CA 2.187 54.162 52.037 -0.104 0.000 0.678 10 A CB -1.054 17.907 19.000 -0.065 0.000 0.826 10 A HN 0.716 nan 8.150 nan 0.000 0.484 11 K N 0.036 120.396 120.400 -0.067 0.000 2.473 11 K HA -0.032 4.288 4.320 -0.000 0.000 0.277 11 K C 0.776 177.341 176.600 -0.058 0.000 1.052 11 K CA -0.147 56.108 56.287 -0.052 0.000 1.114 11 K CB 0.494 32.968 32.500 -0.043 0.000 0.869 11 K HN 0.197 nan 8.250 nan 0.000 0.481 12 R N 2.448 122.918 120.500 -0.049 0.000 2.171 12 R HA -0.106 4.234 4.340 -0.000 0.000 0.226 12 R C 0.325 176.594 176.300 -0.051 0.000 1.113 12 R CA 1.717 57.789 56.100 -0.047 0.000 0.887 12 R CB -1.495 28.782 30.300 -0.039 0.000 0.830 12 R HN 0.857 nan 8.270 nan 0.000 0.432 13 T N 3.760 118.283 114.554 -0.053 0.000 2.409 13 T HA -0.066 4.284 4.350 -0.000 0.000 0.211 13 T C -1.549 173.107 174.700 -0.072 0.000 1.195 13 T CA 0.003 62.063 62.100 -0.067 0.000 3.342 13 T CB 0.123 68.953 68.868 -0.064 0.000 0.851 13 T HN 0.384 nan 8.240 nan 0.000 0.302 14 P HA 0.192 nan 4.420 nan 0.000 0.244 14 P C 0.825 178.061 177.300 -0.107 0.000 1.191 14 P CA 0.319 63.387 63.100 -0.053 0.000 0.829 14 P CB 0.439 32.129 31.700 -0.017 0.000 1.008 15 K N -2.067 118.195 120.400 -0.231 0.000 2.945 15 K HA -0.094 4.226 4.320 -0.000 0.000 0.418 15 K C -0.833 175.233 176.600 -0.889 0.000 0.442 15 K CA 1.102 57.042 56.287 -0.578 0.000 1.845 15 K CB -1.707 30.433 32.500 -0.599 0.000 0.790 15 K HN 0.198 nan 8.250 nan 0.000 0.413 16 F N 1.267 121.223 119.950 0.011 0.000 2.588 16 F HA 0.304 4.831 4.527 -0.000 0.000 0.318 16 F C 0.900 176.708 175.800 0.014 0.000 1.155 16 F CA -0.556 57.452 58.000 0.012 0.000 0.967 16 F CB 1.751 40.760 39.000 0.015 0.000 1.236 16 F HN -0.030 nan 8.300 nan 0.000 0.455 17 K N 0.246 120.752 120.400 0.176 0.000 2.366 17 K HA -0.168 4.152 4.320 -0.000 0.000 0.202 17 K C 1.289 177.952 176.600 0.106 0.000 1.045 17 K CA 2.104 58.453 56.287 0.103 0.000 0.934 17 K CB -0.565 31.980 32.500 0.075 0.000 0.746 17 K HN 0.579 nan 8.250 nan 0.000 0.470 18 V N -0.613 119.382 119.914 0.136 0.000 2.379 18 V HA -0.107 4.013 4.120 -0.000 0.000 0.245 18 V C 1.983 178.152 176.094 0.124 0.000 1.044 18 V CA 0.994 63.356 62.300 0.103 0.000 1.036 18 V CB -0.794 31.070 31.823 0.070 0.000 0.664 18 V HN 0.212 nan 8.190 nan 0.000 0.453 19 R N 1.617 122.215 120.500 0.163 0.000 2.377 19 R HA 0.286 4.626 4.340 -0.000 0.000 0.207 19 R C 0.948 177.371 176.300 0.204 0.000 1.075 19 R CA 0.604 56.814 56.100 0.183 0.000 1.035 19 R CB -0.525 29.894 30.300 0.199 0.000 0.857 19 R HN 0.644 nan 8.270 nan 0.000 0.475 20 A N 1.219 124.122 122.820 0.137 0.000 2.340 20 A HA 0.422 4.742 4.320 -0.000 0.000 0.268 20 A C -0.540 177.147 177.584 0.172 0.000 1.100 20 A CA -0.402 51.675 52.037 0.067 0.000 0.803 20 A CB 0.192 19.199 19.000 0.012 0.000 1.043 20 A HN 0.303 nan 8.150 nan 0.000 0.488 21 Y N -1.713 118.604 120.300 0.029 0.000 2.588 21 Y HA 0.593 5.143 4.550 -0.000 0.000 0.343 21 Y C 0.886 176.805 175.900 0.031 0.000 1.065 21 Y CA -0.469 57.648 58.100 0.029 0.000 1.038 21 Y CB 0.247 38.724 38.460 0.029 0.000 1.297 21 Y HN 0.511 nan 8.280 nan 0.000 0.467 22 T N 0.074 114.747 114.554 0.198 0.000 2.545 22 T HA -0.029 4.321 4.350 -0.000 0.000 0.261 22 T C -0.055 174.715 174.700 0.117 0.000 1.097 22 T CA 1.455 63.627 62.100 0.120 0.000 1.189 22 T CB -0.425 68.520 68.868 0.127 0.000 0.863 22 T HN 0.662 nan 8.240 nan 0.000 0.405 23 R N -0.472 120.143 120.500 0.192 0.000 1.134 23 R HA -0.130 4.210 4.340 -0.000 0.000 0.422 23 R C -0.226 176.141 176.300 0.112 0.000 1.353 23 R CA -0.305 55.895 56.100 0.167 0.000 1.224 23 R CB -1.383 29.009 30.300 0.153 0.000 3.509 23 R HN 0.627 nan 8.270 nan 0.000 0.499 24 C N 3.023 122.386 119.300 0.105 0.000 2.634 24 C HA 0.103 4.563 4.460 -0.000 0.000 0.417 24 C C 2.176 177.207 174.990 0.068 0.000 1.334 24 C CA 0.559 59.630 59.018 0.088 0.000 1.829 24 C CB 0.603 28.386 27.740 0.073 0.000 2.665 24 C HN 0.612 nan 8.230 nan 0.000 0.614 25 V N 5.742 125.694 119.914 0.063 0.000 3.406 25 V HA 0.097 4.217 4.120 -0.000 0.000 0.263 25 V C 2.088 178.205 176.094 0.039 0.000 1.172 25 V CA 1.789 64.117 62.300 0.046 0.000 1.140 25 V CB -0.798 31.053 31.823 0.047 0.000 0.784 25 V HN 0.949 nan 8.190 nan 0.000 0.467 26 R N -1.022 119.503 120.500 0.040 0.000 2.307 26 R HA 0.105 4.445 4.340 -0.000 0.000 0.200 26 R C 1.640 177.957 176.300 0.027 0.000 0.893 26 R CA 1.169 57.287 56.100 0.030 0.000 1.042 26 R CB 0.405 30.719 30.300 0.025 0.000 1.059 26 R HN 0.700 nan 8.270 nan 0.000 0.530 27 C N -3.871 115.449 119.300 0.034 0.000 4.403 27 C HA 0.535 4.995 4.460 -0.000 0.000 0.408 27 C C 1.302 176.317 174.990 0.041 0.000 1.714 27 C CA 0.332 59.369 59.018 0.032 0.000 2.002 27 C CB 0.749 28.506 27.740 0.028 0.000 3.129 27 C HN 0.498 nan 8.230 nan 0.000 0.662 28 G N 1.487 110.318 108.800 0.052 0.000 2.195 28 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.246 28 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.246 28 G C 0.075 175.024 174.900 0.082 0.000 0.984 28 G CA 0.322 45.462 45.100 0.066 0.000 0.633 28 G HN 0.826 nan 8.290 nan 0.000 0.525 29 R N 1.112 121.654 120.500 0.071 0.000 2.481 29 R HA 0.408 4.748 4.340 -0.000 0.000 0.291 29 R C 1.555 177.912 176.300 0.096 0.000 0.934 29 R CA 1.413 57.556 56.100 0.072 0.000 1.116 29 R CB 0.307 30.646 30.300 0.065 0.000 0.895 29 R HN 0.736 nan 8.270 nan 0.000 0.410 30 A N 5.517 128.386 122.820 0.083 0.000 2.044 30 A HA 0.156 4.476 4.320 -0.000 0.000 0.213 30 A C 0.504 178.126 177.584 0.063 0.000 1.169 30 A CA 0.542 52.632 52.037 0.088 0.000 0.724 30 A CB 0.124 19.133 19.000 0.015 0.000 0.840 30 A HN 0.624 nan 8.150 nan 0.000 0.463 31 R N 0.253 120.783 120.500 0.050 0.000 2.596 31 R HA 0.378 4.718 4.340 -0.000 0.000 0.267 31 R C 0.298 176.649 176.300 0.085 0.000 1.026 31 R CA 0.391 56.521 56.100 0.049 0.000 1.087 31 R CB 0.740 31.058 30.300 0.031 0.000 1.132 31 R HN 0.613 nan 8.270 nan 0.000 0.531 32 S N -1.344 114.409 115.700 0.089 0.000 3.378 32 S HA -0.134 4.336 4.470 -0.000 0.000 0.365 32 S C -0.053 174.692 174.600 0.242 0.000 0.951 32 S CA 0.455 58.744 58.200 0.149 0.000 1.274 32 S CB -2.195 61.107 63.200 0.171 0.000 0.915 32 S HN 0.490 nan 8.310 nan 0.000 0.513 33 V N -0.776 119.258 119.914 0.200 0.000 2.240 33 V HA 0.572 4.692 4.120 -0.000 0.000 0.265 33 V C 0.313 176.581 176.094 0.291 0.000 1.073 33 V CA -1.401 61.046 62.300 0.246 0.000 0.857 33 V CB -0.852 31.073 31.823 0.171 0.000 1.114 33 V HN 0.415 nan 8.190 nan 0.000 0.469 34 Y N 2.859 123.238 120.300 0.132 0.000 2.904 34 Y HA 0.071 4.621 4.550 -0.000 0.000 0.336 34 Y C 1.841 177.864 175.900 0.204 0.000 1.263 34 Y CA 0.301 58.511 58.100 0.184 0.000 1.547 34 Y CB 0.264 38.882 38.460 0.264 0.000 1.272 34 Y HN 0.584 nan 8.280 nan 0.000 0.596 35 R N 1.876 122.528 120.500 0.252 0.000 2.055 35 R HA -0.172 4.168 4.340 -0.000 0.000 0.228 35 R C 1.969 178.392 176.300 0.205 0.000 1.143 35 R CA 1.491 57.701 56.100 0.182 0.000 0.945 35 R CB -0.542 29.822 30.300 0.106 0.000 0.841 35 R HN 0.716 nan 8.270 nan 0.000 0.429 36 F N 0.528 120.497 119.950 0.032 0.000 2.214 36 F HA -0.264 4.263 4.527 -0.000 0.000 0.302 36 F C 1.158 176.790 175.800 -0.279 0.000 1.063 36 F CA 1.590 59.495 58.000 -0.159 0.000 1.319 36 F CB 0.011 38.852 39.000 -0.266 0.000 1.046 36 F HN -0.028 nan 8.300 nan 0.000 0.505 37 F N -1.475 118.675 119.950 0.333 0.000 2.712 37 F HA 0.319 4.846 4.527 0.000 0.000 0.297 37 F C 2.012 177.876 175.800 0.106 0.000 1.114 37 F CA 0.528 58.651 58.000 0.205 0.000 1.305 37 F CB -0.029 39.102 39.000 0.218 0.000 1.086 37 F HN -0.063 nan 8.300 nan 0.000 0.599 38 G N 1.502 110.478 108.800 0.293 0.000 2.189 38 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.267 38 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.267 38 G C 0.276 175.284 174.900 0.180 0.000 0.975 38 G CA 0.306 45.516 45.100 0.182 0.000 0.644 38 G HN 0.250 nan 8.290 nan 0.000 0.537 39 L N 0.427 121.786 121.223 0.226 0.000 2.416 39 L HA 0.592 4.932 4.340 -0.000 0.000 0.262 39 L C 1.757 178.705 176.870 0.130 0.000 1.093 39 L CA -0.702 54.217 54.840 0.131 0.000 0.801 39 L CB 1.118 43.207 42.059 0.051 0.000 1.191 39 L HN 0.516 nan 8.230 nan 0.000 0.459 40 C N -0.058 119.285 119.300 0.071 0.000 2.362 40 C HA 0.379 4.839 4.460 -0.000 0.000 0.363 40 C C 1.843 176.831 174.990 -0.003 0.000 1.220 40 C CA -0.804 58.265 59.018 0.085 0.000 2.379 40 C CB 1.014 28.794 27.740 0.067 0.000 2.351 40 C HN 1.012 nan 8.230 nan 0.000 0.582 41 R N 1.254 121.772 120.500 0.030 0.000 2.117 41 R HA -0.119 4.221 4.340 -0.000 0.000 0.243 41 R C 1.525 177.760 176.300 -0.107 0.000 1.143 41 R CA 2.392 58.437 56.100 -0.092 0.000 0.968 41 R CB -0.637 29.697 30.300 0.058 0.000 0.863 41 R HN 0.827 nan 8.270 nan 0.000 0.444 42 I N 0.583 121.129 120.570 -0.040 0.000 2.163 42 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 42 I C 2.403 178.489 176.117 -0.053 0.000 1.081 42 I CA 1.100 62.381 61.300 -0.032 0.000 1.353 42 I CB -0.530 37.469 38.000 -0.003 0.000 1.054 42 I HN 0.291 nan 8.210 nan 0.000 0.407 43 C N 0.631 119.899 119.300 -0.052 0.000 2.413 43 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 43 C C 2.785 177.696 174.990 -0.131 0.000 1.248 43 C CA 0.614 59.595 59.018 -0.061 0.000 1.742 43 C CB -1.021 26.700 27.740 -0.032 0.000 2.017 43 C HN 0.530 nan 8.230 nan 0.000 0.481 44 L N 1.981 123.074 121.223 -0.216 0.000 1.978 44 L HA -0.197 4.143 4.340 -0.000 0.000 0.218 44 L C 2.639 179.310 176.870 -0.333 0.000 1.075 44 L CA 2.295 56.900 54.840 -0.391 0.000 0.767 44 L CB -1.098 40.631 42.059 -0.550 0.000 0.890 44 L HN 0.323 nan 8.230 nan 0.000 0.434 45 R N -0.473 119.875 120.500 -0.254 0.000 2.115 45 R HA -0.239 4.101 4.340 -0.000 0.000 0.239 45 R C 2.151 178.398 176.300 -0.089 0.000 1.133 45 R CA 2.369 58.348 56.100 -0.203 0.000 0.935 45 R CB -0.411 29.852 30.300 -0.062 0.000 0.853 45 R HN 0.666 nan 8.270 nan 0.000 0.433 46 E N 0.516 120.725 120.200 0.014 0.000 2.012 46 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 46 E C 2.221 178.842 176.600 0.034 0.000 1.007 46 E CA 1.831 58.279 56.400 0.080 0.000 0.816 46 E CB -0.336 29.381 29.700 0.028 0.000 0.762 46 E HN 0.357 nan 8.360 nan 0.000 0.451 47 L N 0.855 122.055 121.223 -0.038 0.000 2.013 47 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 47 L C 2.755 179.587 176.870 -0.063 0.000 1.073 47 L CA 1.180 55.995 54.840 -0.042 0.000 0.753 47 L CB -0.887 41.134 42.059 -0.063 0.000 0.890 47 L HN 0.180 nan 8.230 nan 0.000 0.432 48 A N -0.617 122.106 122.820 -0.161 0.000 1.927 48 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 48 A C 2.129 179.627 177.584 -0.144 0.000 1.185 48 A CA 1.910 53.825 52.037 -0.203 0.000 0.639 48 A CB -0.940 17.851 19.000 -0.347 0.000 0.820 48 A HN 0.465 nan 8.150 nan 0.000 0.451 49 H N -0.141 118.894 119.070 -0.059 0.000 2.387 49 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 49 H C 1.933 177.247 175.328 -0.024 0.000 1.090 49 H CA 1.707 57.733 56.048 -0.038 0.000 1.332 49 H CB -0.124 29.615 29.762 -0.038 0.000 1.386 49 H HN 0.592 nan 8.280 nan 0.000 0.516 50 K N -0.911 119.546 120.400 0.095 0.000 2.011 50 K HA 0.053 4.373 4.320 -0.000 0.000 0.216 50 K C 1.523 178.144 176.600 0.035 0.000 1.026 50 K CA 1.205 57.523 56.287 0.052 0.000 0.987 50 K CB 0.094 32.614 32.500 0.033 0.000 0.907 50 K HN 0.330 nan 8.250 nan 0.000 0.448 51 G N -0.789 108.025 108.800 0.023 0.000 4.446 51 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.205 51 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.205 51 G C 0.386 175.302 174.900 0.026 0.000 0.820 51 G CA -0.319 44.795 45.100 0.023 0.000 0.792 51 G HN 0.096 nan 8.290 nan 0.000 0.525 52 Q N 0.141 119.954 119.800 0.022 0.000 2.500 52 Q HA 0.244 4.584 4.340 -0.000 0.000 0.213 52 Q C 0.755 176.787 176.000 0.053 0.000 0.974 52 Q CA 0.763 56.584 55.803 0.031 0.000 0.918 52 Q CB -0.002 28.749 28.738 0.022 0.000 0.980 52 Q HN 0.437 nan 8.270 nan 0.000 0.505 53 L N 2.670 123.924 121.223 0.051 0.000 2.301 53 L HA 0.398 4.738 4.340 -0.000 0.000 0.278 53 L C -2.219 174.724 176.870 0.121 0.000 1.022 53 L CA -2.030 52.881 54.840 0.118 0.000 0.854 53 L CB 0.946 43.038 42.059 0.055 0.000 1.226 53 L HN -0.051 nan 8.230 nan 0.000 0.429 54 P HA 0.092 nan 4.420 nan 0.000 0.271 54 P C 0.859 178.228 177.300 0.116 0.000 1.216 54 P CA 0.651 63.811 63.100 0.101 0.000 0.771 54 P CB 1.639 33.390 31.700 0.086 0.000 0.864 55 G N 2.070 110.918 108.800 0.079 0.000 2.435 55 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.245 55 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.245 55 G C 0.158 175.097 174.900 0.066 0.000 1.073 55 G CA 0.180 45.321 45.100 0.069 0.000 0.638 55 G HN 0.574 nan 8.290 nan 0.000 0.521 56 V N 2.689 122.662 119.914 0.099 0.000 2.450 56 V HA 0.449 4.569 4.120 -0.000 0.000 0.281 56 V C 1.007 177.114 176.094 0.021 0.000 1.019 56 V CA 1.082 63.431 62.300 0.080 0.000 1.062 56 V CB 0.976 32.873 31.823 0.124 0.000 0.979 56 V HN 0.639 nan 8.190 nan 0.000 0.477 57 R N 4.272 124.775 120.500 0.006 0.000 3.150 57 R HA 0.554 4.894 4.340 -0.000 0.000 0.236 57 R C -0.701 175.592 176.300 -0.010 0.000 1.469 57 R CA -1.061 55.038 56.100 -0.001 0.000 1.045 57 R CB 1.319 31.627 30.300 0.013 0.000 1.481 57 R HN 0.474 nan 8.270 nan 0.000 0.506 58 K N 1.015 121.422 120.400 0.011 0.000 2.347 58 K HA 0.330 4.650 4.320 -0.000 0.000 0.262 58 K C -0.927 175.718 176.600 0.074 0.000 1.052 58 K CA -0.315 55.989 56.287 0.027 0.000 0.946 58 K CB 1.750 34.270 32.500 0.033 0.000 1.220 58 K HN 0.595 nan 8.250 nan 0.000 0.450 59 A N 2.114 125.001 122.820 0.112 0.000 2.462 59 A HA 0.272 4.592 4.320 -0.000 0.000 0.243 59 A C 0.113 177.901 177.584 0.341 0.000 1.076 59 A CA 0.113 52.279 52.037 0.216 0.000 0.773 59 A CB 0.478 19.620 19.000 0.236 0.000 1.010 59 A HN 0.572 nan 8.150 nan 0.000 0.493 60 S N 1.738 117.700 115.700 0.437 0.000 2.543 60 S HA 0.750 5.220 4.470 -0.000 0.000 0.273 60 S C -1.131 173.795 174.600 0.544 0.000 1.152 60 S CA -0.111 58.304 58.200 0.359 0.000 0.910 60 S CB 0.561 63.847 63.200 0.144 0.000 1.105 60 S HN 1.692 nan 8.310 nan 0.000 0.465 61 W N 0.000 121.301 121.300 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 29.460 29.460 0.001 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535