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 1xmo_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 0.000 177.608 177.584 0.039 0.000 1.274 2 A CA 0.000 52.066 52.037 0.048 0.000 0.836 2 A CB 0.000 19.024 19.000 0.041 0.000 0.831 3 R N 0.677 121.202 120.500 0.042 0.000 2.428 3 R HA 0.497 4.837 4.340 -0.000 0.000 0.294 3 R C 1.103 177.425 176.300 0.037 0.000 1.000 3 R CA -0.613 55.507 56.100 0.034 0.000 0.960 3 R CB 1.166 31.484 30.300 0.031 0.000 1.076 3 R HN 0.368 nan 8.270 nan 0.000 0.475 4 K N 1.718 122.135 120.400 0.029 0.000 2.077 4 K HA -0.325 3.995 4.320 -0.000 0.000 0.213 4 K C 1.902 178.520 176.600 0.030 0.000 1.051 4 K CA 2.220 58.523 56.287 0.027 0.000 0.929 4 K CB -0.267 32.245 32.500 0.020 0.000 0.715 4 K HN 0.733 nan 8.250 nan 0.000 0.451 5 A N 1.602 124.441 122.820 0.032 0.000 1.869 5 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 5 A C 1.924 179.539 177.584 0.051 0.000 1.203 5 A CA 1.573 53.632 52.037 0.036 0.000 0.638 5 A CB -0.858 18.163 19.000 0.035 0.000 0.831 5 A HN 0.283 nan 8.150 nan 0.000 0.450 6 L N -0.132 121.131 121.223 0.066 0.000 2.784 6 L HA 0.001 4.341 4.340 -0.000 0.000 0.247 6 L C 0.076 177.012 176.870 0.111 0.000 1.162 6 L CA 0.330 55.235 54.840 0.109 0.000 0.881 6 L CB -0.661 41.466 42.059 0.113 0.000 1.032 6 L HN 0.438 nan 8.230 nan 0.000 0.446 7 I N -1.280 119.325 120.570 0.059 0.000 3.158 7 I HA 0.048 4.218 4.170 -0.000 0.000 0.344 7 I C 1.225 177.343 176.117 0.002 0.000 1.459 7 I CA 0.039 61.357 61.300 0.030 0.000 0.956 7 I CB 0.106 38.123 38.000 0.028 0.000 1.793 7 I HN 0.202 nan 8.210 nan 0.000 0.522 8 E N 1.378 121.577 120.200 -0.002 0.000 2.372 8 E HA -0.019 4.331 4.350 -0.000 0.000 0.201 8 E C 1.955 178.517 176.600 -0.063 0.000 0.938 8 E CA -0.296 56.096 56.400 -0.015 0.000 0.944 8 E CB 0.045 29.752 29.700 0.012 0.000 0.937 8 E HN 0.204 nan 8.360 nan 0.000 0.495 9 K N 2.364 122.686 120.400 -0.130 0.000 2.137 9 K HA -0.228 4.092 4.320 -0.000 0.000 0.216 9 K C 1.332 177.807 176.600 -0.208 0.000 1.052 9 K CA 2.048 58.149 56.287 -0.311 0.000 0.939 9 K CB -0.719 31.362 32.500 -0.698 0.000 0.724 9 K HN 0.227 nan 8.250 nan 0.000 0.465 10 A N 1.811 124.546 122.820 -0.142 0.000 2.478 10 A HA 0.025 4.345 4.320 -0.000 0.000 0.239 10 A C 0.131 177.677 177.584 -0.064 0.000 1.480 10 A CA 0.093 52.075 52.037 -0.093 0.000 1.308 10 A CB -0.552 18.410 19.000 -0.063 0.000 0.899 10 A HN 0.314 nan 8.150 nan 0.000 0.600 11 K N 0.755 121.115 120.400 -0.066 0.000 2.268 11 K HA 0.223 4.543 4.320 -0.000 0.000 0.276 11 K C 0.875 177.451 176.600 -0.040 0.000 1.080 11 K CA -0.697 55.564 56.287 -0.042 0.000 0.910 11 K CB 0.385 32.866 32.500 -0.032 0.000 1.163 11 K HN 0.257 nan 8.250 nan 0.000 0.465 12 R N 0.622 121.101 120.500 -0.034 0.000 2.204 12 R HA -0.111 4.229 4.340 -0.000 0.000 0.253 12 R C 0.093 176.373 176.300 -0.034 0.000 1.172 12 R CA 1.156 57.237 56.100 -0.032 0.000 0.994 12 R CB -0.526 29.758 30.300 -0.028 0.000 0.874 12 R HN 0.465 nan 8.270 nan 0.000 0.462 13 T N 2.660 117.194 114.554 -0.033 0.000 3.016 13 T HA 0.186 4.536 4.350 -0.000 0.000 0.335 13 T C -1.478 173.203 174.700 -0.031 0.000 1.176 13 T CA -1.267 60.809 62.100 -0.039 0.000 0.987 13 T CB 1.896 70.741 68.868 -0.038 0.000 1.073 13 T HN 0.148 nan 8.240 nan 0.000 0.547 14 P HA 0.135 nan 4.420 nan 0.000 0.220 14 P C 0.812 178.126 177.300 0.023 0.000 1.154 14 P CA 0.560 63.665 63.100 0.008 0.000 0.837 14 P CB 0.719 32.431 31.700 0.021 0.000 0.815 15 K N -3.470 116.881 120.400 -0.082 0.000 2.706 15 K HA -0.070 4.250 4.320 -0.000 0.000 0.394 15 K C -0.901 175.274 176.600 -0.707 0.000 0.521 15 K CA 0.338 56.442 56.287 -0.305 0.000 1.718 15 K CB -0.888 31.580 32.500 -0.054 0.000 0.868 15 K HN 0.101 nan 8.250 nan 0.000 0.459 16 F N 1.130 121.089 119.950 0.015 0.000 2.615 16 F HA 0.214 4.741 4.527 -0.000 0.000 0.312 16 F C 0.824 176.634 175.800 0.017 0.000 1.119 16 F CA -0.524 57.485 58.000 0.015 0.000 0.979 16 F CB 1.470 40.480 39.000 0.018 0.000 1.266 16 F HN -0.055 nan 8.300 nan 0.000 0.444 17 K N 0.317 120.820 120.400 0.171 0.000 2.144 17 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 17 K C 1.368 178.034 176.600 0.109 0.000 1.047 17 K CA 2.525 58.875 56.287 0.104 0.000 0.927 17 K CB -0.714 31.833 32.500 0.078 0.000 0.716 17 K HN 0.536 nan 8.250 nan 0.000 0.454 18 V N -0.352 119.642 119.914 0.133 0.000 2.261 18 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 18 V C 2.199 178.364 176.094 0.119 0.000 1.047 18 V CA 1.530 63.891 62.300 0.102 0.000 1.015 18 V CB -0.975 30.889 31.823 0.068 0.000 0.642 18 V HN 0.258 nan 8.190 nan 0.000 0.446 19 R N 1.843 122.434 120.500 0.152 0.000 2.388 19 R HA 0.044 4.384 4.340 -0.000 0.000 0.233 19 R C 1.190 177.607 176.300 0.196 0.000 1.156 19 R CA 0.878 57.085 56.100 0.178 0.000 1.036 19 R CB -0.817 29.604 30.300 0.200 0.000 0.847 19 R HN 0.648 nan 8.270 nan 0.000 0.483 20 A N 1.990 124.887 122.820 0.128 0.000 2.444 20 A HA 0.112 4.432 4.320 -0.000 0.000 0.287 20 A C -0.405 177.249 177.584 0.115 0.000 1.195 20 A CA -0.171 51.904 52.037 0.062 0.000 0.858 20 A CB -0.531 18.489 19.000 0.034 0.000 1.117 20 A HN 0.350 nan 8.150 nan 0.000 0.521 21 Y N 1.307 121.628 120.300 0.034 0.000 2.393 21 Y HA 0.650 5.200 4.550 -0.000 0.000 0.341 21 Y C 0.637 176.558 175.900 0.034 0.000 0.988 21 Y CA -0.614 57.505 58.100 0.032 0.000 1.078 21 Y CB 0.369 38.847 38.460 0.030 0.000 1.203 21 Y HN 0.632 nan 8.280 nan 0.000 0.453 22 T N 1.285 115.951 114.554 0.187 0.000 2.616 22 T HA 0.481 4.831 4.350 -0.000 0.000 0.327 22 T C -0.175 174.638 174.700 0.188 0.000 1.049 22 T CA -0.326 61.845 62.100 0.118 0.000 1.022 22 T CB 0.579 69.522 68.868 0.125 0.000 1.009 22 T HN 0.918 nan 8.240 nan 0.000 0.535 23 R N -1.935 118.640 120.500 0.125 0.000 2.824 23 R HA 0.325 4.665 4.340 -0.000 0.000 0.267 23 R C -1.299 175.059 176.300 0.096 0.000 1.035 23 R CA -0.864 55.317 56.100 0.136 0.000 0.887 23 R CB 1.201 31.570 30.300 0.115 0.000 1.262 23 R HN 0.884 nan 8.270 nan 0.000 0.487 24 C N 2.021 121.376 119.300 0.091 0.000 2.633 24 C HA 0.052 4.512 4.460 -0.000 0.000 0.415 24 C C 2.105 177.131 174.990 0.060 0.000 1.393 24 C CA 0.128 59.192 59.018 0.076 0.000 1.700 24 C CB 0.095 27.871 27.740 0.060 0.000 2.541 24 C HN 0.634 nan 8.230 nan 0.000 0.603 25 V N 6.648 126.599 119.914 0.061 0.000 3.444 25 V HA -0.022 4.098 4.120 -0.000 0.000 0.271 25 V C 1.975 178.092 176.094 0.039 0.000 1.188 25 V CA 2.045 64.374 62.300 0.047 0.000 1.168 25 V CB -1.000 30.855 31.823 0.053 0.000 0.810 25 V HN 0.963 nan 8.190 nan 0.000 0.500 26 R N -1.176 119.347 120.500 0.039 0.000 2.196 26 R HA 0.031 4.371 4.340 -0.000 0.000 0.186 26 R C 2.340 178.656 176.300 0.027 0.000 1.163 26 R CA 1.285 57.403 56.100 0.030 0.000 1.146 26 R CB -0.296 30.020 30.300 0.026 0.000 1.113 26 R HN 0.621 nan 8.270 nan 0.000 0.513 27 C N -1.702 117.614 119.300 0.028 0.000 2.541 27 C HA 0.540 5.000 4.460 -0.000 0.000 0.284 27 C C 1.718 176.729 174.990 0.035 0.000 1.341 27 C CA 0.718 59.752 59.018 0.027 0.000 1.732 27 C CB 0.305 28.058 27.740 0.021 0.000 2.126 27 C HN 0.730 nan 8.230 nan 0.000 0.505 28 G N 0.082 108.909 108.800 0.046 0.000 2.296 28 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.188 28 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.188 28 G C 0.230 175.172 174.900 0.071 0.000 1.000 28 G CA 0.063 45.199 45.100 0.060 0.000 0.672 28 G HN 0.608 nan 8.290 nan 0.000 0.483 29 R N 1.988 122.522 120.500 0.057 0.000 2.903 29 R HA 0.452 4.792 4.340 -0.000 0.000 0.315 29 R C 1.840 178.186 176.300 0.077 0.000 1.219 29 R CA 1.188 57.322 56.100 0.056 0.000 0.977 29 R CB -0.397 29.929 30.300 0.043 0.000 1.042 29 R HN 0.697 nan 8.270 nan 0.000 0.466 30 A N 5.093 127.965 122.820 0.087 0.000 1.986 30 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 30 A C 0.721 178.358 177.584 0.088 0.000 1.171 30 A CA 1.345 53.449 52.037 0.112 0.000 0.640 30 A CB -0.262 18.791 19.000 0.089 0.000 0.811 30 A HN 0.703 nan 8.150 nan 0.000 0.451 31 R N -0.484 120.053 120.500 0.061 0.000 2.580 31 R HA 0.390 4.730 4.340 -0.000 0.000 0.267 31 R C 0.805 177.156 176.300 0.085 0.000 1.125 31 R CA 0.272 56.407 56.100 0.057 0.000 1.188 31 R CB -0.040 30.282 30.300 0.037 0.000 1.155 31 R HN 0.601 nan 8.270 nan 0.000 0.586 32 S N -1.843 113.914 115.700 0.094 0.000 3.367 32 S HA -0.142 4.328 4.470 -0.000 0.000 0.375 32 S C 0.320 175.055 174.600 0.226 0.000 0.962 32 S CA 0.551 58.844 58.200 0.154 0.000 1.229 32 S CB -2.324 60.963 63.200 0.145 0.000 0.905 32 S HN 0.595 nan 8.310 nan 0.000 0.482 33 V N -1.729 118.300 119.914 0.191 0.000 2.096 33 V HA 0.504 4.624 4.120 -0.000 0.000 0.259 33 V C 0.497 176.759 176.094 0.280 0.000 1.420 33 V CA -1.383 61.045 62.300 0.213 0.000 1.336 33 V CB -1.363 30.553 31.823 0.155 0.000 1.394 33 V HN 0.381 nan 8.190 nan 0.000 0.494 34 Y N 2.261 122.620 120.300 0.098 0.000 3.059 34 Y HA -0.037 4.513 4.550 -0.000 0.000 0.343 34 Y C 1.838 177.870 175.900 0.219 0.000 1.273 34 Y CA 0.598 58.795 58.100 0.161 0.000 1.572 34 Y CB 0.242 38.813 38.460 0.185 0.000 1.228 34 Y HN 0.547 nan 8.280 nan 0.000 0.610 35 R N 1.923 122.593 120.500 0.283 0.000 2.052 35 R HA -0.146 4.194 4.340 -0.000 0.000 0.226 35 R C 1.948 178.411 176.300 0.272 0.000 1.145 35 R CA 1.298 57.532 56.100 0.223 0.000 0.952 35 R CB -0.490 29.890 30.300 0.134 0.000 0.847 35 R HN 0.699 nan 8.270 nan 0.000 0.431 36 F N 0.525 120.533 119.950 0.096 0.000 2.380 36 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 36 F C 0.818 176.462 175.800 -0.261 0.000 1.064 36 F CA 1.392 59.332 58.000 -0.100 0.000 1.432 36 F CB 0.111 39.017 39.000 -0.155 0.000 1.089 36 F HN -0.038 nan 8.300 nan 0.000 0.562 37 F N -1.430 118.727 119.950 0.345 0.000 2.699 37 F HA 0.357 4.884 4.527 0.000 0.000 0.295 37 F C 1.947 177.817 175.800 0.117 0.000 1.052 37 F CA 0.510 58.642 58.000 0.221 0.000 1.239 37 F CB -0.184 38.952 39.000 0.226 0.000 1.018 37 F HN -0.158 nan 8.300 nan 0.000 0.627 38 G N 1.576 110.569 108.800 0.321 0.000 2.141 38 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 38 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 38 G C -0.058 174.947 174.900 0.176 0.000 0.982 38 G CA 0.116 45.330 45.100 0.191 0.000 0.662 38 G HN 0.234 nan 8.290 nan 0.000 0.527 39 L N 0.002 121.354 121.223 0.215 0.000 2.313 39 L HA 0.708 5.048 4.340 -0.000 0.000 0.268 39 L C 1.578 178.504 176.870 0.094 0.000 1.010 39 L CA -0.941 53.963 54.840 0.108 0.000 0.814 39 L CB 1.534 43.602 42.059 0.016 0.000 1.304 39 L HN 0.473 nan 8.230 nan 0.000 0.441 40 C N -0.436 118.884 119.300 0.035 0.000 2.347 40 C HA 0.393 4.853 4.460 -0.000 0.000 0.366 40 C C 1.879 176.832 174.990 -0.061 0.000 1.241 40 C CA -0.723 58.318 59.018 0.039 0.000 2.360 40 C CB 1.002 28.762 27.740 0.033 0.000 2.290 40 C HN 1.020 nan 8.230 nan 0.000 0.587 41 R N 1.038 121.518 120.500 -0.034 0.000 2.127 41 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 41 R C 1.488 177.692 176.300 -0.160 0.000 1.134 41 R CA 2.157 58.169 56.100 -0.146 0.000 0.975 41 R CB -0.554 29.734 30.300 -0.019 0.000 0.865 41 R HN 0.827 nan 8.270 nan 0.000 0.447 42 I N 0.784 121.304 120.570 -0.083 0.000 2.130 42 I HA -0.267 3.903 4.170 -0.000 0.000 0.234 42 I C 2.438 178.503 176.117 -0.087 0.000 1.067 42 I CA 1.107 62.367 61.300 -0.067 0.000 1.339 42 I CB -0.625 37.359 38.000 -0.026 0.000 1.073 42 I HN 0.270 nan 8.210 nan 0.000 0.405 43 C N 0.910 120.169 119.300 -0.068 0.000 2.363 43 C HA -0.234 4.226 4.460 -0.000 0.000 0.274 43 C C 2.690 177.604 174.990 -0.126 0.000 1.183 43 C CA 0.611 59.590 59.018 -0.065 0.000 1.771 43 C CB -1.262 26.456 27.740 -0.037 0.000 2.059 43 C HN 0.513 nan 8.230 nan 0.000 0.455 44 L N 1.417 122.512 121.223 -0.213 0.000 1.965 44 L HA -0.239 4.101 4.340 -0.000 0.000 0.226 44 L C 2.677 179.356 176.870 -0.320 0.000 1.083 44 L CA 2.303 56.922 54.840 -0.369 0.000 0.790 44 L CB -1.379 40.332 42.059 -0.580 0.000 0.898 44 L HN 0.378 nan 8.230 nan 0.000 0.439 45 R N -0.475 119.848 120.500 -0.295 0.000 2.096 45 R HA -0.216 4.124 4.340 -0.000 0.000 0.240 45 R C 2.154 178.355 176.300 -0.165 0.000 1.139 45 R CA 2.114 58.038 56.100 -0.293 0.000 0.952 45 R CB -0.125 30.065 30.300 -0.183 0.000 0.854 45 R HN 0.606 nan 8.270 nan 0.000 0.436 46 E N 0.263 120.437 120.200 -0.043 0.000 2.021 46 E HA -0.261 4.089 4.350 -0.000 0.000 0.200 46 E C 2.135 178.748 176.600 0.022 0.000 1.015 46 E CA 1.839 58.262 56.400 0.038 0.000 0.824 46 E CB -0.319 29.388 29.700 0.012 0.000 0.762 46 E HN 0.312 nan 8.360 nan 0.000 0.454 47 L N 0.798 122.002 121.223 -0.033 0.000 1.956 47 L HA -0.277 4.063 4.340 -0.000 0.000 0.216 47 L C 2.756 179.601 176.870 -0.041 0.000 1.073 47 L CA 1.274 56.099 54.840 -0.025 0.000 0.762 47 L CB -0.884 41.152 42.059 -0.038 0.000 0.889 47 L HN 0.192 nan 8.230 nan 0.000 0.433 48 A N -0.634 122.105 122.820 -0.134 0.000 1.954 48 A HA -0.314 4.006 4.320 -0.000 0.000 0.222 48 A C 2.126 179.643 177.584 -0.111 0.000 1.199 48 A CA 2.309 54.242 52.037 -0.174 0.000 0.657 48 A CB -1.003 17.796 19.000 -0.335 0.000 0.823 48 A HN 0.517 nan 8.150 nan 0.000 0.463 49 H N -0.665 118.379 119.070 -0.042 0.000 2.395 49 H HA 0.018 4.574 4.556 -0.000 0.000 0.299 49 H C 2.050 177.370 175.328 -0.013 0.000 1.070 49 H CA 1.530 57.563 56.048 -0.026 0.000 1.356 49 H CB -0.153 29.592 29.762 -0.030 0.000 1.401 49 H HN 0.591 nan 8.280 nan 0.000 0.524 50 K N -0.608 119.858 120.400 0.110 0.000 2.097 50 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 50 K C 1.352 177.983 176.600 0.051 0.000 1.050 50 K CA 1.080 57.405 56.287 0.063 0.000 0.938 50 K CB 0.301 32.827 32.500 0.042 0.000 0.718 50 K HN 0.448 nan 8.250 nan 0.000 0.442 51 G N 0.247 109.075 108.800 0.046 0.000 2.229 51 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.189 51 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.189 51 G C 0.613 175.539 174.900 0.043 0.000 1.000 51 G CA 0.041 45.167 45.100 0.043 0.000 0.663 51 G HN 0.262 nan 8.290 nan 0.000 0.493 52 Q N -0.317 119.508 119.800 0.041 0.000 2.508 52 Q HA 0.136 4.476 4.340 -0.000 0.000 0.214 52 Q C 0.778 176.821 176.000 0.071 0.000 0.979 52 Q CA 0.559 56.391 55.803 0.048 0.000 0.911 52 Q CB 0.022 28.785 28.738 0.041 0.000 0.969 52 Q HN 0.525 nan 8.270 nan 0.000 0.504 53 L N 3.272 124.542 121.223 0.080 0.000 2.272 53 L HA 0.299 4.639 4.340 -0.000 0.000 0.284 53 L C -2.098 174.853 176.870 0.135 0.000 1.045 53 L CA -1.981 52.946 54.840 0.145 0.000 0.842 53 L CB 0.861 43.016 42.059 0.160 0.000 1.224 53 L HN -0.112 nan 8.230 nan 0.000 0.430 54 P HA 0.050 nan 4.420 nan 0.000 0.261 54 P C 0.779 178.147 177.300 0.114 0.000 1.203 54 P CA 0.860 64.019 63.100 0.097 0.000 0.767 54 P CB 1.345 33.090 31.700 0.075 0.000 0.785 55 G N 2.947 111.799 108.800 0.086 0.000 3.206 55 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 55 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 55 G C 0.090 175.039 174.900 0.082 0.000 1.350 55 G CA 0.002 45.150 45.100 0.080 0.000 0.836 55 G HN 0.559 nan 8.290 nan 0.000 0.548 56 V N 3.073 123.063 119.914 0.127 0.000 2.780 56 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 56 V C 0.779 176.898 176.094 0.042 0.000 1.168 56 V CA 1.957 64.323 62.300 0.109 0.000 1.305 56 V CB 0.674 32.592 31.823 0.160 0.000 0.858 56 V HN 0.982 nan 8.190 nan 0.000 0.502 57 R N 4.088 124.598 120.500 0.016 0.000 2.728 57 R HA 0.298 4.638 4.340 -0.000 0.000 0.274 57 R C -1.169 175.139 176.300 0.013 0.000 1.032 57 R CA -1.069 55.038 56.100 0.012 0.000 0.866 57 R CB 1.071 31.389 30.300 0.030 0.000 1.263 57 R HN 0.487 nan 8.270 nan 0.000 0.475 58 K N 1.682 122.099 120.400 0.029 0.000 2.453 58 K HA 0.068 4.388 4.320 -0.000 0.000 0.280 58 K C 0.359 177.009 176.600 0.084 0.000 1.045 58 K CA 0.760 57.078 56.287 0.053 0.000 1.059 58 K CB 1.104 33.645 32.500 0.069 0.000 0.901 58 K HN 0.660 nan 8.250 nan 0.000 0.475 59 A N 3.144 126.040 122.820 0.127 0.000 3.707 59 A HA 0.152 4.472 4.320 -0.000 0.000 0.150 59 A C 0.393 178.144 177.584 0.278 0.000 1.404 59 A CA 1.027 53.202 52.037 0.230 0.000 0.977 59 A CB -0.290 18.952 19.000 0.404 0.000 1.174 59 A HN 0.860 nan 8.150 nan 0.000 0.547 60 S N -3.428 112.538 115.700 0.443 0.000 2.814 60 S HA 0.144 4.614 4.470 -0.000 0.000 0.857 60 S C -0.777 174.123 174.600 0.499 0.000 0.866 60 S CA 1.039 59.401 58.200 0.271 0.000 1.492 60 S CB -1.479 61.797 63.200 0.127 0.000 1.072 60 S HN 2.413 nan 8.310 nan 0.000 0.223 61 W N 0.000 121.302 121.300 0.004 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.347 57.345 0.004 0.000 1.226 61 W CB 0.000 29.462 29.460 0.003 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535