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 2wdk_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 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.050 52.037 0.021 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 R N 0.221 120.736 120.500 0.026 0.000 2.009 3 R HA 0.229 4.569 4.340 -0.000 0.000 0.206 3 R C 1.889 178.208 176.300 0.032 0.000 1.356 3 R CA 1.109 57.227 56.100 0.031 0.000 1.088 3 R CB -0.247 30.067 30.300 0.024 0.000 0.959 3 R HN 0.175 nan 8.270 nan 0.000 0.469 4 K N 0.772 121.187 120.400 0.024 0.000 2.059 4 K HA -0.139 4.181 4.320 -0.000 0.000 0.212 4 K C 1.792 178.406 176.600 0.023 0.000 1.050 4 K CA 2.130 58.430 56.287 0.021 0.000 0.927 4 K CB -0.516 31.993 32.500 0.015 0.000 0.714 4 K HN 0.391 nan 8.250 nan 0.000 0.447 5 A N 0.001 122.836 122.820 0.025 0.000 1.930 5 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 5 A C 2.210 179.818 177.584 0.039 0.000 1.175 5 A CA 1.455 53.508 52.037 0.026 0.000 0.627 5 A CB -0.505 18.511 19.000 0.025 0.000 0.815 5 A HN 0.313 nan 8.150 nan 0.000 0.443 6 L N -0.016 121.240 121.223 0.055 0.000 2.179 6 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 6 L C 2.490 179.413 176.870 0.089 0.000 1.096 6 L CA 1.148 56.043 54.840 0.092 0.000 0.779 6 L CB -0.446 41.679 42.059 0.110 0.000 0.922 6 L HN 0.652 nan 8.230 nan 0.000 0.443 7 I N -2.884 117.722 120.570 0.061 0.000 2.493 7 I HA -0.192 3.978 4.170 -0.000 0.000 0.254 7 I C 2.209 178.334 176.117 0.013 0.000 1.160 7 I CA 1.316 62.643 61.300 0.045 0.000 1.445 7 I CB -0.235 37.787 38.000 0.036 0.000 1.086 7 I HN 0.147 nan 8.210 nan 0.000 0.433 8 E N 1.857 122.063 120.200 0.011 0.000 2.140 8 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 8 E C 2.115 178.702 176.600 -0.021 0.000 0.973 8 E CA 0.825 57.221 56.400 -0.006 0.000 0.829 8 E CB -0.009 29.692 29.700 0.001 0.000 0.781 8 E HN 0.426 nan 8.360 nan 0.000 0.466 9 K N -0.382 120.015 120.400 -0.005 0.000 2.442 9 K HA 0.068 4.388 4.320 -0.000 0.000 0.198 9 K C 0.767 177.313 176.600 -0.089 0.000 1.042 9 K CA 0.771 57.050 56.287 -0.014 0.000 0.958 9 K CB -0.014 32.511 32.500 0.041 0.000 0.766 9 K HN 0.120 nan 8.250 nan 0.000 0.474 10 A N 0.619 123.346 122.820 -0.155 0.000 2.503 10 A HA 0.105 4.425 4.320 -0.000 0.000 0.263 10 A C 0.642 178.077 177.584 -0.247 0.000 1.360 10 A CA -0.022 51.785 52.037 -0.383 0.000 0.969 10 A CB -0.037 18.703 19.000 -0.433 0.000 1.000 10 A HN 0.226 nan 8.150 nan 0.000 0.530 11 K N -0.432 119.877 120.400 -0.152 0.000 2.537 11 K HA 0.120 4.440 4.320 -0.000 0.000 0.216 11 K C -0.303 176.244 176.600 -0.089 0.000 1.349 11 K CA -0.207 56.017 56.287 -0.105 0.000 0.841 11 K CB 0.101 32.560 32.500 -0.069 0.000 1.659 11 K HN 0.361 nan 8.250 nan 0.000 0.435 12 R N 2.519 122.976 120.500 -0.071 0.000 2.345 12 R HA 0.132 4.472 4.340 -0.000 0.000 0.331 12 R C -0.607 175.651 176.300 -0.069 0.000 1.067 12 R CA 0.357 56.421 56.100 -0.061 0.000 0.962 12 R CB -0.419 29.853 30.300 -0.047 0.000 0.987 12 R HN -0.022 nan 8.270 nan 0.000 0.451 13 T N 5.491 120.001 114.554 -0.072 0.000 3.383 13 T HA 0.157 4.507 4.350 -0.000 0.000 0.324 13 T C -1.229 173.418 174.700 -0.089 0.000 1.822 13 T CA -0.994 61.061 62.100 -0.075 0.000 1.424 13 T CB 0.671 69.500 68.868 -0.065 0.000 1.093 13 T HN 0.525 nan 8.240 nan 0.000 0.748 14 P HA 0.008 nan 4.420 nan 0.000 0.225 14 P C 0.309 177.480 177.300 -0.214 0.000 1.148 14 P CA 0.766 63.791 63.100 -0.124 0.000 0.779 14 P CB 0.550 32.189 31.700 -0.102 0.000 0.780 15 K N -0.185 120.056 120.400 -0.265 0.000 2.350 15 K HA 0.315 4.635 4.320 -0.000 0.000 0.241 15 K C -0.021 176.337 176.600 -0.404 0.000 0.994 15 K CA -1.337 54.612 56.287 -0.563 0.000 0.839 15 K CB 0.573 32.669 32.500 -0.673 0.000 1.244 15 K HN -0.170 nan 8.250 nan 0.000 0.443 16 F N 2.091 122.047 119.950 0.012 0.000 1.934 16 F HA -0.285 4.242 4.527 -0.000 0.000 0.474 16 F C 1.846 177.655 175.800 0.016 0.000 0.816 16 F CA 0.612 58.620 58.000 0.013 0.000 0.999 16 F CB -0.815 38.194 39.000 0.016 0.000 0.776 16 F HN 0.581 nan 8.300 nan 0.000 0.504 17 K N 1.872 122.350 120.400 0.131 0.000 2.107 17 K HA -0.279 4.041 4.320 -0.000 0.000 0.211 17 K C 1.725 178.383 176.600 0.097 0.000 1.049 17 K CA 2.369 58.703 56.287 0.079 0.000 0.927 17 K CB -1.003 31.532 32.500 0.060 0.000 0.714 17 K HN 0.588 nan 8.250 nan 0.000 0.452 18 V N -0.229 119.759 119.914 0.125 0.000 2.363 18 V HA -0.332 3.788 4.120 -0.000 0.000 0.254 18 V C 2.341 178.510 176.094 0.125 0.000 1.074 18 V CA 2.153 64.518 62.300 0.109 0.000 1.069 18 V CB -0.946 30.937 31.823 0.100 0.000 0.659 18 V HN 0.332 nan 8.190 nan 0.000 0.455 19 R N 1.657 122.249 120.500 0.154 0.000 2.066 19 R HA 0.224 4.564 4.340 -0.000 0.000 0.232 19 R C 1.545 177.967 176.300 0.204 0.000 1.131 19 R CA 0.965 57.177 56.100 0.186 0.000 0.955 19 R CB -0.753 29.656 30.300 0.182 0.000 0.851 19 R HN 0.610 nan 8.270 nan 0.000 0.432 20 A N 2.439 125.309 122.820 0.084 0.000 2.547 20 A HA -0.080 4.240 4.320 -0.000 0.000 0.269 20 A C -0.373 177.234 177.584 0.039 0.000 1.041 20 A CA 0.575 52.598 52.037 -0.023 0.000 0.855 20 A CB -0.910 18.071 19.000 -0.032 0.000 0.934 20 A HN 0.378 nan 8.150 nan 0.000 0.521 21 Y N 0.918 121.230 120.300 0.019 0.000 2.549 21 Y HA 0.731 5.281 4.550 -0.000 0.000 0.339 21 Y C 0.766 176.677 175.900 0.018 0.000 1.053 21 Y CA -0.718 57.393 58.100 0.018 0.000 1.105 21 Y CB 0.174 38.645 38.460 0.018 0.000 1.258 21 Y HN 0.642 nan 8.280 nan 0.000 0.478 22 T N 0.071 114.746 114.554 0.201 0.000 2.640 22 T HA 0.457 4.807 4.350 -0.000 0.000 0.316 22 T C -0.285 174.527 174.700 0.186 0.000 1.036 22 T CA -0.238 61.937 62.100 0.125 0.000 1.009 22 T CB 0.785 69.722 68.868 0.115 0.000 1.017 22 T HN 1.004 nan 8.240 nan 0.000 0.530 23 R N -1.243 119.330 120.500 0.122 0.000 3.513 23 R HA 0.330 4.670 4.340 -0.000 0.000 0.243 23 R C -0.986 175.371 176.300 0.094 0.000 1.033 23 R CA -0.441 55.737 56.100 0.130 0.000 1.083 23 R CB 0.291 30.652 30.300 0.101 0.000 1.246 23 R HN 1.100 nan 8.270 nan 0.000 0.526 24 C N 4.158 123.517 119.300 0.098 0.000 2.679 24 C HA 0.318 4.778 4.460 -0.000 0.000 0.417 24 C C 2.037 177.069 174.990 0.070 0.000 1.302 24 C CA 0.289 59.362 59.018 0.092 0.000 1.973 24 C CB -0.076 27.716 27.740 0.086 0.000 2.715 24 C HN 0.626 nan 8.230 nan 0.000 0.628 25 V N 4.123 124.078 119.914 0.069 0.000 2.878 25 V HA 0.073 4.193 4.120 -0.000 0.000 0.250 25 V C 2.303 178.422 176.094 0.042 0.000 1.075 25 V CA 1.009 63.338 62.300 0.050 0.000 1.096 25 V CB -0.908 30.946 31.823 0.050 0.000 0.724 25 V HN 0.907 nan 8.190 nan 0.000 0.467 26 R N 0.959 121.486 120.500 0.046 0.000 2.062 26 R HA 0.120 4.460 4.340 -0.000 0.000 0.226 26 R C 1.009 177.327 176.300 0.030 0.000 1.125 26 R CA 1.453 57.573 56.100 0.034 0.000 0.966 26 R CB -0.166 30.153 30.300 0.031 0.000 0.861 26 R HN 0.730 nan 8.270 nan 0.000 0.433 27 C N -2.161 117.160 119.300 0.036 0.000 2.707 27 C HA 0.689 5.149 4.460 -0.000 0.000 0.313 27 C C 1.007 176.023 174.990 0.043 0.000 1.209 27 C CA -1.306 57.732 59.018 0.033 0.000 1.635 27 C CB 1.125 28.882 27.740 0.029 0.000 2.206 27 C HN 0.429 nan 8.230 nan 0.000 0.485 28 G N 1.524 110.349 108.800 0.041 0.000 2.991 28 G HA2 0.331 4.291 3.960 -0.000 0.000 0.262 28 G HA3 0.331 4.291 3.960 -0.000 0.000 0.262 28 G C 0.197 175.133 174.900 0.061 0.000 0.765 28 G CA 0.070 45.202 45.100 0.054 0.000 2.051 28 G HN 0.756 nan 8.290 nan 0.000 0.602 29 R N 0.381 120.921 120.500 0.067 0.000 2.349 29 R HA 0.602 4.942 4.340 -0.000 0.000 0.299 29 R C 0.913 177.266 176.300 0.089 0.000 1.027 29 R CA 0.176 56.316 56.100 0.067 0.000 0.958 29 R CB 1.388 31.728 30.300 0.067 0.000 1.047 29 R HN 0.151 nan 8.270 nan 0.000 0.468 30 A N 4.366 127.229 122.820 0.072 0.000 2.013 30 A HA 0.282 4.602 4.320 -0.000 0.000 0.204 30 A C 0.337 177.951 177.584 0.050 0.000 1.262 30 A CA 0.246 52.331 52.037 0.079 0.000 0.800 30 A CB 0.165 19.174 19.000 0.015 0.000 0.909 30 A HN 0.548 nan 8.150 nan 0.000 0.472 31 R N 0.833 121.350 120.500 0.027 0.000 2.500 31 R HA 0.400 4.740 4.340 -0.000 0.000 0.277 31 R C -0.012 176.302 176.300 0.024 0.000 1.026 31 R CA 0.490 56.597 56.100 0.013 0.000 1.058 31 R CB 0.668 30.968 30.300 0.001 0.000 1.078 31 R HN 0.655 nan 8.270 nan 0.000 0.509 32 S N -1.050 114.647 115.700 -0.005 0.000 3.527 32 S HA -0.126 4.344 4.470 -0.000 0.000 0.409 32 S C -0.355 174.257 174.600 0.020 0.000 0.900 32 S CA -0.090 58.092 58.200 -0.029 0.000 1.320 32 S CB -1.660 61.553 63.200 0.022 0.000 0.915 32 S HN 0.316 nan 8.310 nan 0.000 0.575 33 V N 3.295 123.205 119.914 -0.005 0.000 2.304 33 V HA 0.350 4.470 4.120 -0.000 0.000 0.278 33 V C -0.014 176.128 176.094 0.079 0.000 1.018 33 V CA -0.779 61.580 62.300 0.098 0.000 0.814 33 V CB 0.486 32.371 31.823 0.104 0.000 1.021 33 V HN 0.623 nan 8.190 nan 0.000 0.440 34 Y N 4.821 125.220 120.300 0.164 0.000 2.650 34 Y HA 0.096 4.645 4.550 -0.000 0.000 0.342 34 Y C 1.681 177.711 175.900 0.217 0.000 1.110 34 Y CA -0.288 57.941 58.100 0.215 0.000 1.438 34 Y CB 0.222 38.885 38.460 0.338 0.000 1.181 34 Y HN 0.630 nan 8.280 nan 0.000 0.526 35 R N 1.955 122.595 120.500 0.234 0.000 4.160 35 R HA 0.034 4.374 4.340 -0.000 0.000 0.216 35 R C -0.057 176.359 176.300 0.193 0.000 2.009 35 R CA 0.551 56.752 56.100 0.169 0.000 1.664 35 R CB -0.698 29.661 30.300 0.098 0.000 1.216 35 R HN 0.693 nan 8.270 nan 0.000 0.648 36 F N -1.196 118.780 119.950 0.043 0.000 2.839 36 F HA 0.329 4.856 4.527 -0.000 0.000 0.355 36 F C 0.258 175.846 175.800 -0.354 0.000 0.904 36 F CA -0.632 57.255 58.000 -0.188 0.000 1.098 36 F CB 0.804 39.629 39.000 -0.292 0.000 0.982 36 F HN -0.009 nan 8.300 nan 0.000 0.600 37 F N 0.309 120.469 119.950 0.350 0.000 2.728 37 F HA 0.426 4.953 4.527 -0.000 0.000 0.314 37 F C 1.935 177.809 175.800 0.123 0.000 1.094 37 F CA 0.496 58.628 58.000 0.221 0.000 1.217 37 F CB 0.358 39.499 39.000 0.235 0.000 1.056 37 F HN 0.047 nan 8.300 nan 0.000 0.577 38 G N 1.319 110.280 108.800 0.269 0.000 2.205 38 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.269 38 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.269 38 G C 0.443 175.459 174.900 0.193 0.000 0.977 38 G CA 0.912 46.117 45.100 0.175 0.000 0.652 38 G HN 0.322 nan 8.290 nan 0.000 0.539 39 L N -0.900 120.487 121.223 0.273 0.000 2.751 39 L HA 0.809 5.149 4.340 -0.000 0.000 0.241 39 L C 1.365 178.377 176.870 0.237 0.000 1.146 39 L CA -0.596 54.367 54.840 0.203 0.000 0.879 39 L CB 1.072 43.219 42.059 0.147 0.000 1.687 39 L HN 0.592 nan 8.230 nan 0.000 0.527 40 C N -2.036 117.372 119.300 0.180 0.000 3.236 40 C HA 0.403 4.863 4.460 -0.000 0.000 0.312 40 C C 1.400 176.499 174.990 0.182 0.000 1.374 40 C CA -0.913 58.243 59.018 0.229 0.000 1.455 40 C CB 1.640 29.465 27.740 0.140 0.000 1.834 40 C HN 0.912 nan 8.230 nan 0.000 0.460 41 R N 0.887 121.544 120.500 0.263 0.000 2.185 41 R HA -0.140 4.200 4.340 -0.000 0.000 0.247 41 R C 1.036 177.358 176.300 0.037 0.000 1.159 41 R CA 2.476 58.687 56.100 0.185 0.000 0.988 41 R CB -0.592 29.829 30.300 0.202 0.000 0.871 41 R HN 0.849 nan 8.270 nan 0.000 0.458 42 I N 0.312 120.899 120.570 0.027 0.000 2.641 42 I HA -0.153 4.017 4.170 -0.000 0.000 0.232 42 I C 2.411 178.497 176.117 -0.052 0.000 1.060 42 I CA 0.469 61.756 61.300 -0.021 0.000 1.417 42 I CB -0.753 37.242 38.000 -0.007 0.000 1.227 42 I HN 0.148 nan 8.210 nan 0.000 0.434 43 C N 1.451 120.736 119.300 -0.025 0.000 2.385 43 C HA -0.198 4.262 4.460 -0.000 0.000 0.275 43 C C 2.788 177.731 174.990 -0.079 0.000 1.199 43 C CA 0.969 59.966 59.018 -0.035 0.000 1.782 43 C CB -1.294 26.448 27.740 0.003 0.000 2.068 43 C HN 0.577 nan 8.230 nan 0.000 0.471 44 L N 1.841 122.998 121.223 -0.110 0.000 2.017 44 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 44 L C 2.444 179.184 176.870 -0.218 0.000 1.073 44 L CA 2.015 56.709 54.840 -0.244 0.000 0.745 44 L CB -1.182 40.648 42.059 -0.383 0.000 0.894 44 L HN 0.290 nan 8.230 nan 0.000 0.432 45 R N -0.766 119.631 120.500 -0.171 0.000 2.316 45 R HA -0.070 4.270 4.340 -0.000 0.000 0.202 45 R C 1.789 177.954 176.300 -0.226 0.000 1.029 45 R CA 0.801 56.810 56.100 -0.151 0.000 1.018 45 R CB 0.064 30.265 30.300 -0.164 0.000 0.888 45 R HN 0.638 nan 8.270 nan 0.000 0.471 46 E N 0.085 120.185 120.200 -0.168 0.000 2.038 46 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 46 E C 1.926 178.496 176.600 -0.051 0.000 0.967 46 E CA 0.774 57.090 56.400 -0.139 0.000 0.816 46 E CB -0.087 29.555 29.700 -0.095 0.000 0.784 46 E HN 0.229 nan 8.360 nan 0.000 0.456 47 L N 1.240 122.434 121.223 -0.049 0.000 2.042 47 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 47 L C 2.667 179.534 176.870 -0.005 0.000 1.076 47 L CA 1.038 55.865 54.840 -0.022 0.000 0.749 47 L CB -0.660 41.380 42.059 -0.033 0.000 0.893 47 L HN 0.151 nan 8.230 nan 0.000 0.432 48 A N -0.272 122.530 122.820 -0.029 0.000 1.892 48 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 48 A C 2.048 179.680 177.584 0.081 0.000 1.188 48 A CA 2.104 54.139 52.037 -0.003 0.000 0.631 48 A CB -0.905 18.077 19.000 -0.029 0.000 0.822 48 A HN 0.424 nan 8.150 nan 0.000 0.447 49 H N 0.026 119.059 119.070 -0.062 0.000 2.422 49 H HA -0.056 4.500 4.556 -0.000 0.000 0.298 49 H C 1.976 177.286 175.328 -0.030 0.000 1.098 49 H CA 1.690 57.713 56.048 -0.043 0.000 1.315 49 H CB -0.050 29.689 29.762 -0.039 0.000 1.382 49 H HN 0.575 nan 8.280 nan 0.000 0.523 50 K N -1.591 118.864 120.400 0.092 0.000 2.004 50 K HA 0.157 4.477 4.320 -0.000 0.000 0.217 50 K C 1.459 178.073 176.600 0.022 0.000 1.026 50 K CA 1.228 57.541 56.287 0.044 0.000 0.979 50 K CB -0.019 32.500 32.500 0.031 0.000 0.818 50 K HN 0.372 nan 8.250 nan 0.000 0.447 51 G N -0.542 108.270 108.800 0.020 0.000 4.469 51 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.183 51 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.183 51 G C 0.367 175.282 174.900 0.025 0.000 0.797 51 G CA -0.390 44.720 45.100 0.017 0.000 0.770 51 G HN 0.165 nan 8.290 nan 0.000 0.484 52 Q N 0.217 120.032 119.800 0.025 0.000 2.594 52 Q HA 0.175 4.515 4.340 -0.000 0.000 0.219 52 Q C 0.003 176.033 176.000 0.049 0.000 0.980 52 Q CA 0.578 56.400 55.803 0.032 0.000 0.962 52 Q CB -0.078 28.676 28.738 0.026 0.000 0.987 52 Q HN 0.394 nan 8.270 nan 0.000 0.553 53 L N 1.417 122.670 121.223 0.050 0.000 2.353 53 L HA 0.396 4.736 4.340 -0.000 0.000 0.270 53 L C -2.369 174.572 176.870 0.118 0.000 1.003 53 L CA -2.240 52.655 54.840 0.092 0.000 0.862 53 L CB 1.340 43.410 42.059 0.018 0.000 1.221 53 L HN -0.201 nan 8.230 nan 0.000 0.430 54 P HA 0.039 nan 4.420 nan 0.000 0.263 54 P C 0.917 178.306 177.300 0.148 0.000 1.175 54 P CA 1.014 64.190 63.100 0.126 0.000 0.761 54 P CB 0.940 32.715 31.700 0.125 0.000 0.794 55 G N 2.082 110.942 108.800 0.101 0.000 5.229 55 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.250 55 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.250 55 G C 0.119 175.064 174.900 0.076 0.000 1.380 55 G CA 0.078 45.233 45.100 0.091 0.000 0.933 55 G HN 0.602 nan 8.290 nan 0.000 0.731 56 V N 2.974 122.948 119.914 0.099 0.000 3.102 56 V HA 0.080 4.200 4.120 -0.000 0.000 0.285 56 V C 0.951 177.055 176.094 0.016 0.000 1.168 56 V CA 2.062 64.391 62.300 0.048 0.000 1.284 56 V CB -0.320 31.512 31.823 0.015 0.000 0.783 56 V HN 0.855 nan 8.190 nan 0.000 0.425 57 R N 4.609 125.113 120.500 0.008 0.000 2.837 57 R HA 0.361 4.700 4.340 -0.000 0.000 0.271 57 R C -0.135 176.155 176.300 -0.017 0.000 0.993 57 R CA -1.201 54.897 56.100 -0.004 0.000 0.931 57 R CB 1.107 31.413 30.300 0.010 0.000 1.206 57 R HN 0.437 nan 8.270 nan 0.000 0.474 58 K N 2.615 122.990 120.400 -0.042 0.000 2.163 58 K HA 0.050 4.370 4.320 -0.000 0.000 0.267 58 K C -0.510 176.077 176.600 -0.021 0.000 1.098 58 K CA 0.323 56.574 56.287 -0.060 0.000 1.062 58 K CB -0.474 31.971 32.500 -0.092 0.000 1.033 58 K HN 0.674 nan 8.250 nan 0.000 0.396 59 A N 2.479 125.302 122.820 0.005 0.000 2.615 59 A HA 0.034 4.354 4.320 -0.000 0.000 0.230 59 A C 0.278 177.876 177.584 0.023 0.000 1.062 59 A CA 0.703 52.776 52.037 0.060 0.000 0.758 59 A CB 0.179 19.241 19.000 0.104 0.000 0.995 59 A HN 0.651 nan 8.150 nan 0.000 0.511 60 S N 0.864 116.617 115.700 0.089 0.000 2.467 60 S HA 0.460 4.930 4.470 -0.000 0.000 0.320 60 S C -1.101 173.596 174.600 0.162 0.000 0.940 60 S CA 0.100 58.311 58.200 0.018 0.000 0.896 60 S CB -0.443 62.755 63.200 -0.003 0.000 1.172 60 S HN 1.859 nan 8.310 nan 0.000 0.450 61 W N 0.000 121.295 121.300 -0.009 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.341 57.345 -0.006 0.000 1.226 61 W CB 0.000 29.457 29.460 -0.005 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535