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 2vqe_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 52.064 52.037 0.046 0.000 0.836 2 A CB 0.000 19.028 19.000 0.046 0.000 0.831 3 R N 1.037 121.561 120.500 0.040 0.000 2.594 3 R HA 0.338 4.678 4.340 -0.000 0.000 0.272 3 R C 0.937 177.260 176.300 0.038 0.000 1.074 3 R CA -0.375 55.745 56.100 0.033 0.000 1.105 3 R CB 0.602 30.921 30.300 0.031 0.000 1.008 3 R HN 0.457 nan 8.270 nan 0.000 0.472 4 K N 2.988 123.406 120.400 0.030 0.000 2.001 4 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 4 K C 1.741 178.359 176.600 0.030 0.000 1.048 4 K CA 1.855 58.159 56.287 0.028 0.000 0.932 4 K CB -0.698 31.814 32.500 0.020 0.000 0.715 4 K HN 0.730 nan 8.250 nan 0.000 0.437 5 A N 1.311 124.148 122.820 0.029 0.000 2.245 5 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 5 A C 1.905 179.516 177.584 0.044 0.000 1.171 5 A CA 1.040 53.094 52.037 0.030 0.000 0.688 5 A CB -0.335 18.681 19.000 0.026 0.000 0.781 5 A HN 0.131 nan 8.150 nan 0.000 0.479 6 L N -0.581 120.676 121.223 0.056 0.000 2.513 6 L HA 0.135 4.475 4.340 -0.000 0.000 0.222 6 L C 1.147 178.076 176.870 0.099 0.000 1.096 6 L CA 0.678 55.574 54.840 0.093 0.000 0.857 6 L CB -0.236 41.882 42.059 0.098 0.000 1.026 6 L HN 0.307 nan 8.230 nan 0.000 0.469 7 I N 0.783 121.388 120.570 0.059 0.000 3.620 7 I HA -0.109 4.061 4.170 -0.000 0.000 0.305 7 I C 1.963 178.084 176.117 0.005 0.000 1.243 7 I CA 0.399 61.720 61.300 0.035 0.000 1.196 7 I CB -1.200 36.816 38.000 0.026 0.000 1.004 7 I HN 0.395 nan 8.210 nan 0.000 0.487 8 E N 0.856 121.065 120.200 0.016 0.000 2.347 8 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 8 E C 1.926 178.501 176.600 -0.042 0.000 1.008 8 E CA 0.274 56.672 56.400 -0.002 0.000 0.852 8 E CB -0.066 29.645 29.700 0.019 0.000 0.783 8 E HN 0.097 nan 8.360 nan 0.000 0.505 9 K N 2.132 122.481 120.400 -0.085 0.000 2.056 9 K HA -0.237 4.083 4.320 -0.000 0.000 0.225 9 K C 0.760 177.253 176.600 -0.177 0.000 1.053 9 K CA 1.846 57.981 56.287 -0.252 0.000 0.966 9 K CB -1.154 31.073 32.500 -0.455 0.000 0.735 9 K HN 0.283 nan 8.250 nan 0.000 0.455 10 A N 2.136 124.880 122.820 -0.127 0.000 2.522 10 A HA -0.039 4.281 4.320 -0.000 0.000 0.285 10 A C -0.121 177.422 177.584 -0.068 0.000 1.222 10 A CA 0.730 52.715 52.037 -0.087 0.000 0.931 10 A CB -0.592 18.374 19.000 -0.057 0.000 1.003 10 A HN 0.298 nan 8.150 nan 0.000 0.560 11 K N 1.705 122.061 120.400 -0.073 0.000 2.761 11 K HA 0.407 4.727 4.320 -0.000 0.000 0.257 11 K C 0.394 176.964 176.600 -0.050 0.000 1.053 11 K CA -0.432 55.822 56.287 -0.055 0.000 1.035 11 K CB 0.564 33.033 32.500 -0.052 0.000 1.267 11 K HN 0.415 nan 8.250 nan 0.000 0.505 12 R N -0.189 120.286 120.500 -0.042 0.000 2.293 12 R HA -0.012 4.328 4.340 -0.000 0.000 0.219 12 R C 0.439 176.717 176.300 -0.036 0.000 1.091 12 R CA 1.365 57.444 56.100 -0.035 0.000 1.004 12 R CB -0.372 29.910 30.300 -0.030 0.000 0.865 12 R HN 0.612 nan 8.270 nan 0.000 0.469 13 T N -2.474 112.054 114.554 -0.043 0.000 3.390 13 T HA 0.303 4.653 4.350 -0.000 0.000 0.315 13 T C -1.878 172.782 174.700 -0.066 0.000 1.799 13 T CA -1.564 60.502 62.100 -0.056 0.000 1.553 13 T CB 1.290 70.125 68.868 -0.055 0.000 1.002 13 T HN -0.023 nan 8.240 nan 0.000 0.715 14 P HA 0.073 nan 4.420 nan 0.000 0.229 14 P C 0.782 178.018 177.300 -0.108 0.000 1.160 14 P CA 0.556 63.630 63.100 -0.044 0.000 0.777 14 P CB 0.289 31.989 31.700 -0.000 0.000 0.814 15 K N -2.760 117.522 120.400 -0.197 0.000 3.178 15 K HA -0.119 4.201 4.320 -0.000 0.000 0.341 15 K C -0.789 175.396 176.600 -0.692 0.000 0.691 15 K CA 0.621 56.616 56.287 -0.486 0.000 1.493 15 K CB -1.265 30.869 32.500 -0.611 0.000 1.134 15 K HN 0.173 nan 8.250 nan 0.000 0.499 16 F N 1.057 121.016 119.950 0.015 0.000 2.653 16 F HA 0.239 4.766 4.527 -0.000 0.000 0.327 16 F C 0.852 176.663 175.800 0.019 0.000 1.195 16 F CA -0.734 57.276 58.000 0.016 0.000 0.993 16 F CB 1.609 40.621 39.000 0.019 0.000 1.259 16 F HN -0.110 nan 8.300 nan 0.000 0.478 17 K N 1.676 122.188 120.400 0.187 0.000 2.189 17 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 17 K C 1.616 178.284 176.600 0.112 0.000 1.046 17 K CA 2.536 58.889 56.287 0.110 0.000 0.928 17 K CB -0.048 32.500 32.500 0.080 0.000 0.720 17 K HN 0.632 nan 8.250 nan 0.000 0.458 18 V N -0.841 119.153 119.914 0.135 0.000 2.233 18 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 18 V C 2.049 178.223 176.094 0.132 0.000 1.050 18 V CA 1.874 64.237 62.300 0.106 0.000 1.010 18 V CB -1.019 30.846 31.823 0.070 0.000 0.637 18 V HN 0.299 nan 8.190 nan 0.000 0.444 19 R N 1.896 122.500 120.500 0.174 0.000 2.316 19 R HA 0.071 4.411 4.340 -0.000 0.000 0.232 19 R C 1.309 177.738 176.300 0.215 0.000 1.137 19 R CA 0.899 57.118 56.100 0.198 0.000 1.012 19 R CB -0.795 29.632 30.300 0.211 0.000 0.859 19 R HN 0.638 nan 8.270 nan 0.000 0.474 20 A N 2.190 125.092 122.820 0.136 0.000 2.785 20 A HA 0.086 4.406 4.320 -0.000 0.000 0.294 20 A C -0.310 177.330 177.584 0.093 0.000 1.597 20 A CA -0.332 51.741 52.037 0.060 0.000 1.283 20 A CB -0.771 18.247 19.000 0.029 0.000 1.088 20 A HN 0.322 nan 8.150 nan 0.000 0.568 21 Y N 0.672 120.992 120.300 0.032 0.000 2.376 21 Y HA 0.710 5.260 4.550 -0.000 0.000 0.325 21 Y C 0.601 176.520 175.900 0.031 0.000 1.199 21 Y CA -0.776 57.342 58.100 0.031 0.000 1.206 21 Y CB 0.483 38.961 38.460 0.030 0.000 1.229 21 Y HN 0.344 nan 8.280 nan 0.000 0.480 22 T N 2.644 117.285 114.554 0.146 0.000 2.849 22 T HA 0.589 4.939 4.350 -0.000 0.000 0.284 22 T C -0.434 174.357 174.700 0.150 0.000 1.004 22 T CA -0.443 61.698 62.100 0.068 0.000 1.021 22 T CB 0.442 69.364 68.868 0.090 0.000 1.013 22 T HN 0.884 nan 8.240 nan 0.000 0.527 23 R N 0.316 120.866 120.500 0.084 0.000 2.781 23 R HA 0.459 4.799 4.340 -0.000 0.000 0.269 23 R C -1.195 175.159 176.300 0.090 0.000 1.025 23 R CA -0.893 55.279 56.100 0.120 0.000 0.914 23 R CB 1.419 31.775 30.300 0.094 0.000 1.236 23 R HN 0.743 nan 8.270 nan 0.000 0.465 24 C N 1.856 121.211 119.300 0.091 0.000 2.566 24 C HA 0.085 4.545 4.460 -0.000 0.000 0.393 24 C C 2.244 177.270 174.990 0.059 0.000 1.309 24 C CA -0.199 58.867 59.018 0.079 0.000 1.801 24 C CB -0.023 27.759 27.740 0.070 0.000 2.493 24 C HN 0.702 nan 8.230 nan 0.000 0.575 25 V N 6.232 126.181 119.914 0.058 0.000 2.469 25 V HA -0.142 3.978 4.120 -0.000 0.000 0.251 25 V C 2.380 178.496 176.094 0.037 0.000 1.064 25 V CA 2.629 64.955 62.300 0.043 0.000 1.066 25 V CB -0.612 31.239 31.823 0.048 0.000 0.667 25 V HN 0.989 nan 8.190 nan 0.000 0.461 26 R N -1.552 118.972 120.500 0.041 0.000 2.156 26 R HA 0.070 4.410 4.340 -0.000 0.000 0.207 26 R C 1.817 178.134 176.300 0.029 0.000 1.040 26 R CA 1.833 57.952 56.100 0.032 0.000 1.013 26 R CB -0.169 30.149 30.300 0.031 0.000 0.931 26 R HN 0.635 nan 8.270 nan 0.000 0.465 27 C N -1.894 117.427 119.300 0.034 0.000 3.449 27 C HA 0.540 5.000 4.460 -0.000 0.000 0.404 27 C C 1.416 176.430 174.990 0.040 0.000 1.383 27 C CA -0.079 58.958 59.018 0.033 0.000 1.936 27 C CB 0.658 28.416 27.740 0.031 0.000 2.738 27 C HN 0.703 nan 8.230 nan 0.000 0.663 28 G N 1.362 110.192 108.800 0.050 0.000 2.194 28 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.236 28 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.236 28 G C 0.229 175.179 174.900 0.082 0.000 0.987 28 G CA 0.221 45.359 45.100 0.063 0.000 0.635 28 G HN 0.497 nan 8.290 nan 0.000 0.520 29 R N 1.383 121.925 120.500 0.070 0.000 2.486 29 R HA 0.496 4.836 4.340 -0.000 0.000 0.303 29 R C 1.582 177.942 176.300 0.100 0.000 0.958 29 R CA 1.518 57.662 56.100 0.073 0.000 1.077 29 R CB 0.303 30.639 30.300 0.060 0.000 0.921 29 R HN 0.682 nan 8.270 nan 0.000 0.406 30 A N 5.868 128.748 122.820 0.100 0.000 1.843 30 A HA 0.062 4.382 4.320 -0.000 0.000 0.213 30 A C 0.492 178.135 177.584 0.098 0.000 1.202 30 A CA 0.736 52.848 52.037 0.124 0.000 0.607 30 A CB -0.211 18.828 19.000 0.065 0.000 0.847 30 A HN 0.709 nan 8.150 nan 0.000 0.445 31 R N -0.124 120.414 120.500 0.064 0.000 2.694 31 R HA 0.306 4.646 4.340 -0.000 0.000 0.268 31 R C 0.213 176.566 176.300 0.088 0.000 1.061 31 R CA 0.589 56.725 56.100 0.060 0.000 1.133 31 R CB 0.110 30.433 30.300 0.038 0.000 1.020 31 R HN 0.439 nan 8.270 nan 0.000 0.475 32 S N -0.673 115.084 115.700 0.094 0.000 3.587 32 S HA -0.120 4.350 4.470 -0.000 0.000 0.337 32 S C 0.161 174.908 174.600 0.245 0.000 1.119 32 S CA 0.826 59.119 58.200 0.155 0.000 0.976 32 S CB -1.463 61.833 63.200 0.160 0.000 0.922 32 S HN 0.576 nan 8.310 nan 0.000 0.503 33 V N -0.125 119.904 119.914 0.191 0.000 2.313 33 V HA 0.474 4.594 4.120 -0.000 0.000 0.252 33 V C 0.486 176.744 176.094 0.274 0.000 1.112 33 V CA -0.994 61.440 62.300 0.223 0.000 0.984 33 V CB -0.805 31.115 31.823 0.161 0.000 1.157 33 V HN 0.271 nan 8.190 nan 0.000 0.493 34 Y N 3.687 124.050 120.300 0.104 0.000 2.788 34 Y HA 0.147 4.697 4.550 -0.000 0.000 0.341 34 Y C 1.721 177.739 175.900 0.197 0.000 1.258 34 Y CA 0.145 58.339 58.100 0.157 0.000 1.503 34 Y CB 0.490 39.065 38.460 0.193 0.000 1.325 34 Y HN 0.565 nan 8.280 nan 0.000 0.614 35 R N 1.213 121.889 120.500 0.294 0.000 2.140 35 R HA -0.043 4.297 4.340 -0.000 0.000 0.213 35 R C 1.698 178.143 176.300 0.243 0.000 1.059 35 R CA 0.544 56.773 56.100 0.215 0.000 1.000 35 R CB -0.183 30.194 30.300 0.127 0.000 0.910 35 R HN 0.654 nan 8.270 nan 0.000 0.455 36 F N -0.106 119.948 119.950 0.173 0.000 2.451 36 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 36 F C 0.769 176.482 175.800 -0.145 0.000 1.101 36 F CA 1.145 59.153 58.000 0.014 0.000 1.436 36 F CB 0.271 39.283 39.000 0.020 0.000 1.074 36 F HN -0.121 nan 8.300 nan 0.000 0.553 37 F N -1.219 118.895 119.950 0.273 0.000 2.778 37 F HA 0.343 4.870 4.527 0.000 0.000 0.314 37 F C 2.032 177.879 175.800 0.079 0.000 1.073 37 F CA 0.587 58.683 58.000 0.160 0.000 1.218 37 F CB 0.025 39.132 39.000 0.178 0.000 1.037 37 F HN -0.082 nan 8.300 nan 0.000 0.594 38 G N 1.247 110.211 108.800 0.272 0.000 2.234 38 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 38 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 38 G C 0.391 175.387 174.900 0.160 0.000 0.987 38 G CA 0.406 45.602 45.100 0.162 0.000 0.625 38 G HN 0.240 nan 8.290 nan 0.000 0.532 39 L N 0.545 121.889 121.223 0.201 0.000 2.469 39 L HA 0.619 4.959 4.340 -0.000 0.000 0.253 39 L C 1.856 178.790 176.870 0.106 0.000 1.143 39 L CA -0.594 54.315 54.840 0.115 0.000 0.804 39 L CB 0.713 42.806 42.059 0.057 0.000 1.214 39 L HN 0.577 nan 8.230 nan 0.000 0.476 40 C N -0.656 118.674 119.300 0.050 0.000 2.484 40 C HA 0.463 4.923 4.460 -0.000 0.000 0.409 40 C C 1.780 176.750 174.990 -0.032 0.000 1.434 40 C CA -0.731 58.327 59.018 0.067 0.000 1.913 40 C CB 1.147 28.924 27.740 0.061 0.000 2.028 40 C HN 0.967 nan 8.230 nan 0.000 0.516 41 R N 0.677 121.181 120.500 0.007 0.000 2.120 41 R HA -0.012 4.328 4.340 -0.000 0.000 0.234 41 R C 1.486 177.713 176.300 -0.121 0.000 1.123 41 R CA 2.228 58.272 56.100 -0.094 0.000 0.975 41 R CB -0.652 29.680 30.300 0.053 0.000 0.866 41 R HN 0.818 nan 8.270 nan 0.000 0.446 42 I N 0.598 121.134 120.570 -0.056 0.000 2.206 42 I HA -0.231 3.939 4.170 -0.000 0.000 0.239 42 I C 2.267 178.346 176.117 -0.063 0.000 1.078 42 I CA 1.008 62.282 61.300 -0.044 0.000 1.367 42 I CB -0.588 37.406 38.000 -0.010 0.000 1.078 42 I HN 0.259 nan 8.210 nan 0.000 0.413 43 C N 1.165 120.431 119.300 -0.056 0.000 2.401 43 C HA -0.178 4.282 4.460 -0.000 0.000 0.276 43 C C 2.750 177.668 174.990 -0.119 0.000 1.233 43 C CA 0.363 59.349 59.018 -0.055 0.000 1.753 43 C CB -1.359 26.365 27.740 -0.027 0.000 2.029 43 C HN 0.575 nan 8.230 nan 0.000 0.478 44 L N 1.817 122.910 121.223 -0.217 0.000 2.081 44 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 44 L C 2.573 179.239 176.870 -0.340 0.000 1.080 44 L CA 1.966 56.570 54.840 -0.393 0.000 0.754 44 L CB -1.030 40.640 42.059 -0.649 0.000 0.893 44 L HN 0.311 nan 8.230 nan 0.000 0.433 45 R N -0.694 119.658 120.500 -0.247 0.000 2.075 45 R HA -0.091 4.249 4.340 -0.000 0.000 0.226 45 R C 2.148 178.389 176.300 -0.098 0.000 1.114 45 R CA 1.296 57.265 56.100 -0.218 0.000 0.972 45 R CB -0.081 30.160 30.300 -0.098 0.000 0.869 45 R HN 0.574 nan 8.270 nan 0.000 0.437 46 E N 0.616 120.822 120.200 0.009 0.000 2.012 46 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 46 E C 2.106 178.739 176.600 0.056 0.000 1.007 46 E CA 1.662 58.115 56.400 0.088 0.000 0.816 46 E CB -0.264 29.459 29.700 0.037 0.000 0.762 46 E HN 0.292 nan 8.360 nan 0.000 0.451 47 L N 0.750 121.966 121.223 -0.011 0.000 2.012 47 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 47 L C 2.663 179.518 176.870 -0.025 0.000 1.073 47 L CA 1.085 55.921 54.840 -0.006 0.000 0.748 47 L CB -0.610 41.445 42.059 -0.007 0.000 0.891 47 L HN 0.183 nan 8.230 nan 0.000 0.431 48 A N -0.994 121.755 122.820 -0.119 0.000 1.986 48 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 48 A C 2.078 179.585 177.584 -0.128 0.000 1.171 48 A CA 1.622 53.567 52.037 -0.154 0.000 0.640 48 A CB -0.753 18.075 19.000 -0.287 0.000 0.811 48 A HN 0.451 nan 8.150 nan 0.000 0.451 49 H N -0.192 118.862 119.070 -0.026 0.000 2.428 49 H HA 0.014 4.570 4.556 0.000 0.000 0.296 49 H C 1.636 176.961 175.328 -0.005 0.000 1.062 49 H CA 1.547 57.586 56.048 -0.016 0.000 1.350 49 H CB -0.026 29.724 29.762 -0.021 0.000 1.403 49 H HN 0.583 nan 8.280 nan 0.000 0.533 50 K N -0.445 120.022 120.400 0.112 0.000 2.432 50 K HA 0.071 4.391 4.320 -0.000 0.000 0.196 50 K C 1.251 177.881 176.600 0.051 0.000 1.038 50 K CA 0.556 56.884 56.287 0.069 0.000 0.986 50 K CB 0.632 33.163 32.500 0.052 0.000 0.782 50 K HN 0.348 nan 8.250 nan 0.000 0.485 51 G N 1.533 110.360 108.800 0.045 0.000 2.176 51 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.253 51 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.253 51 G C 0.689 175.615 174.900 0.044 0.000 0.979 51 G CA 0.334 45.458 45.100 0.040 0.000 0.641 51 G HN 0.385 nan 8.290 nan 0.000 0.530 52 Q N -0.582 119.245 119.800 0.045 0.000 2.488 52 Q HA 0.236 4.576 4.340 -0.000 0.000 0.211 52 Q C 1.009 177.058 176.000 0.080 0.000 0.967 52 Q CA 0.431 56.266 55.803 0.053 0.000 0.926 52 Q CB 0.103 28.870 28.738 0.048 0.000 0.992 52 Q HN 0.584 nan 8.270 nan 0.000 0.506 53 L N 3.621 124.902 121.223 0.096 0.000 2.287 53 L HA 0.303 4.643 4.340 -0.000 0.000 0.280 53 L C -2.085 174.872 176.870 0.146 0.000 1.055 53 L CA -2.014 52.933 54.840 0.178 0.000 0.863 53 L CB 0.424 42.625 42.059 0.236 0.000 1.245 53 L HN -0.105 nan 8.230 nan 0.000 0.432 54 P HA -0.034 nan 4.420 nan 0.000 0.261 54 P C 0.909 178.266 177.300 0.094 0.000 1.183 54 P CA 1.082 64.233 63.100 0.084 0.000 0.761 54 P CB 1.214 32.950 31.700 0.061 0.000 0.785 55 G N 2.566 111.407 108.800 0.068 0.000 2.498 55 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.229 55 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.229 55 G C 0.138 175.073 174.900 0.059 0.000 1.156 55 G CA 0.097 45.231 45.100 0.058 0.000 0.680 55 G HN 0.577 nan 8.290 nan 0.000 0.512 56 V N 2.695 122.666 119.914 0.095 0.000 2.583 56 V HA 0.329 4.449 4.120 -0.000 0.000 0.302 56 V C 0.910 177.021 176.094 0.027 0.000 1.033 56 V CA 1.567 63.916 62.300 0.080 0.000 1.194 56 V CB 0.672 32.568 31.823 0.122 0.000 0.879 56 V HN 0.731 nan 8.190 nan 0.000 0.482 57 R N 3.948 124.454 120.500 0.010 0.000 2.836 57 R HA 0.445 4.785 4.340 -0.000 0.000 0.269 57 R C -0.701 175.601 176.300 0.004 0.000 1.010 57 R CA -1.091 55.013 56.100 0.007 0.000 0.930 57 R CB 1.660 31.971 30.300 0.019 0.000 1.218 57 R HN 0.603 nan 8.270 nan 0.000 0.473 58 K N 1.350 121.760 120.400 0.017 0.000 2.338 58 K HA 0.224 4.544 4.320 -0.000 0.000 0.290 58 K C -0.626 176.020 176.600 0.077 0.000 1.069 58 K CA -0.067 56.242 56.287 0.036 0.000 0.941 58 K CB 1.208 33.736 32.500 0.046 0.000 1.023 58 K HN 0.509 nan 8.250 nan 0.000 0.477 59 A N 2.650 125.540 122.820 0.117 0.000 2.366 59 A HA 0.373 4.693 4.320 -0.000 0.000 0.272 59 A C -0.132 177.655 177.584 0.339 0.000 1.135 59 A CA -0.356 51.811 52.037 0.217 0.000 0.804 59 A CB 0.451 19.588 19.000 0.228 0.000 1.064 59 A HN 0.680 nan 8.150 nan 0.000 0.499 60 S N 1.528 117.464 115.700 0.393 0.000 2.536 60 S HA 0.816 5.286 4.470 -0.000 0.000 0.271 60 S C -0.896 173.986 174.600 0.471 0.000 1.134 60 S CA -0.460 57.924 58.200 0.307 0.000 0.897 60 S CB 0.629 63.895 63.200 0.111 0.000 1.094 60 S HN 1.791 nan 8.310 nan 0.000 0.473 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 57.345 57.345 0.001 0.000 1.226 61 W CB 0.000 29.460 29.460 0.000 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535