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 2uu9_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 0.038 0.000 1.274 2 A CA 0.000 52.063 52.037 0.044 0.000 0.836 2 A CB 0.000 19.033 19.000 0.055 0.000 0.831 3 R N 1.858 122.381 120.500 0.038 0.000 2.349 3 R HA 0.452 4.792 4.340 -0.000 0.000 0.299 3 R C 1.012 177.333 176.300 0.036 0.000 1.027 3 R CA -0.577 55.542 56.100 0.032 0.000 0.958 3 R CB 1.148 31.466 30.300 0.029 0.000 1.047 3 R HN 0.746 nan 8.270 nan 0.000 0.468 4 K N 1.931 122.349 120.400 0.030 0.000 2.127 4 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 4 K C 1.778 178.397 176.600 0.031 0.000 1.047 4 K CA 2.018 58.322 56.287 0.028 0.000 0.927 4 K CB -0.227 32.285 32.500 0.021 0.000 0.716 4 K HN 0.744 nan 8.250 nan 0.000 0.450 5 A N 0.620 123.459 122.820 0.031 0.000 2.194 5 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 5 A C 1.687 179.299 177.584 0.047 0.000 1.162 5 A CA 1.272 53.329 52.037 0.033 0.000 0.674 5 A CB -0.279 18.740 19.000 0.030 0.000 0.789 5 A HN 0.252 nan 8.150 nan 0.000 0.470 6 L N -1.550 119.708 121.223 0.059 0.000 2.858 6 L HA 0.306 4.646 4.340 -0.000 0.000 0.251 6 L C 0.981 177.910 176.870 0.099 0.000 1.149 6 L CA -0.001 54.896 54.840 0.095 0.000 0.955 6 L CB 0.279 42.402 42.059 0.107 0.000 1.289 6 L HN 0.278 nan 8.230 nan 0.000 0.542 7 I N 0.495 121.101 120.570 0.059 0.000 3.810 7 I HA -0.074 4.096 4.170 -0.000 0.000 0.322 7 I C 1.340 177.464 176.117 0.011 0.000 1.288 7 I CA 0.254 61.579 61.300 0.041 0.000 1.143 7 I CB 0.016 38.036 38.000 0.034 0.000 1.012 7 I HN 0.267 nan 8.210 nan 0.000 0.423 8 E N 0.984 121.193 120.200 0.016 0.000 2.512 8 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 8 E C 1.875 178.450 176.600 -0.042 0.000 1.083 8 E CA 0.120 56.517 56.400 -0.004 0.000 0.873 8 E CB -0.216 29.492 29.700 0.013 0.000 0.897 8 E HN 0.154 nan 8.360 nan 0.000 0.514 9 K N 1.923 122.275 120.400 -0.080 0.000 2.242 9 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 9 K C 0.656 177.134 176.600 -0.203 0.000 1.045 9 K CA 1.321 57.456 56.287 -0.255 0.000 0.930 9 K CB -0.478 31.812 32.500 -0.350 0.000 0.726 9 K HN 0.289 nan 8.250 nan 0.000 0.462 10 A N 2.172 124.925 122.820 -0.112 0.000 3.046 10 A HA 0.049 4.369 4.320 -0.000 0.000 0.259 10 A C -0.158 177.387 177.584 -0.064 0.000 1.843 10 A CA -0.014 51.974 52.037 -0.081 0.000 1.451 10 A CB -0.467 18.503 19.000 -0.050 0.000 1.025 10 A HN 0.161 nan 8.150 nan 0.000 0.625 11 K N 0.959 121.313 120.400 -0.076 0.000 2.484 11 K HA 0.292 4.612 4.320 -0.000 0.000 0.226 11 K C 0.948 177.519 176.600 -0.049 0.000 1.031 11 K CA -0.553 55.703 56.287 -0.051 0.000 1.026 11 K CB 0.167 32.643 32.500 -0.041 0.000 1.412 11 K HN 0.330 nan 8.250 nan 0.000 0.492 12 R N 0.185 120.659 120.500 -0.043 0.000 2.261 12 R HA -0.062 4.278 4.340 -0.000 0.000 0.236 12 R C -0.008 176.268 176.300 -0.039 0.000 1.141 12 R CA 1.267 57.343 56.100 -0.039 0.000 1.001 12 R CB -0.488 29.792 30.300 -0.033 0.000 0.866 12 R HN 0.631 nan 8.270 nan 0.000 0.468 13 T N -1.409 113.119 114.554 -0.042 0.000 3.332 13 T HA 0.291 4.641 4.350 -0.000 0.000 0.385 13 T C -1.716 172.951 174.700 -0.055 0.000 1.695 13 T CA -1.470 60.597 62.100 -0.054 0.000 1.397 13 T CB 1.750 70.584 68.868 -0.055 0.000 1.100 13 T HN 0.006 nan 8.240 nan 0.000 0.669 14 P HA 0.134 nan 4.420 nan 0.000 0.236 14 P C 0.753 178.027 177.300 -0.044 0.000 1.177 14 P CA 0.342 63.436 63.100 -0.010 0.000 0.773 14 P CB 0.337 32.053 31.700 0.027 0.000 0.878 15 K N -2.951 117.335 120.400 -0.190 0.000 3.178 15 K HA -0.125 4.195 4.320 -0.000 0.000 0.341 15 K C -0.688 175.346 176.600 -0.942 0.000 0.691 15 K CA 0.783 56.737 56.287 -0.554 0.000 1.493 15 K CB -1.074 31.088 32.500 -0.564 0.000 1.134 15 K HN 0.154 nan 8.250 nan 0.000 0.499 16 F N 0.166 120.122 119.950 0.010 0.000 2.615 16 F HA 0.298 4.825 4.527 -0.000 0.000 0.312 16 F C 0.737 176.545 175.800 0.013 0.000 1.119 16 F CA -0.974 57.033 58.000 0.011 0.000 0.979 16 F CB 1.438 40.447 39.000 0.015 0.000 1.266 16 F HN -0.276 nan 8.300 nan 0.000 0.444 17 K N 0.991 121.496 120.400 0.175 0.000 2.442 17 K HA -0.032 4.288 4.320 -0.000 0.000 0.198 17 K C 1.479 178.146 176.600 0.110 0.000 1.042 17 K CA 1.127 57.476 56.287 0.104 0.000 0.958 17 K CB 0.125 32.665 32.500 0.065 0.000 0.766 17 K HN 0.631 nan 8.250 nan 0.000 0.474 18 V N -1.014 118.983 119.914 0.138 0.000 2.244 18 V HA -0.237 3.883 4.120 -0.000 0.000 0.244 18 V C 1.984 178.149 176.094 0.117 0.000 1.042 18 V CA 1.310 63.667 62.300 0.095 0.000 1.006 18 V CB -0.857 30.995 31.823 0.049 0.000 0.641 18 V HN 0.236 nan 8.190 nan 0.000 0.446 19 R N 1.760 122.352 120.500 0.154 0.000 2.185 19 R HA -0.041 4.299 4.340 -0.000 0.000 0.247 19 R C 1.333 177.758 176.300 0.208 0.000 1.159 19 R CA 1.159 57.369 56.100 0.183 0.000 0.988 19 R CB -0.823 29.605 30.300 0.213 0.000 0.871 19 R HN 0.624 nan 8.270 nan 0.000 0.458 20 A N 1.876 124.774 122.820 0.129 0.000 2.515 20 A HA 0.093 4.413 4.320 -0.000 0.000 0.263 20 A C -0.346 177.302 177.584 0.107 0.000 1.096 20 A CA 0.097 52.164 52.037 0.050 0.000 0.769 20 A CB -0.470 18.541 19.000 0.019 0.000 1.040 20 A HN 0.350 nan 8.150 nan 0.000 0.505 21 Y N 0.415 120.733 120.300 0.030 0.000 2.524 21 Y HA 0.726 5.276 4.550 -0.000 0.000 0.344 21 Y C 0.254 176.170 175.900 0.027 0.000 1.012 21 Y CA -0.987 57.129 58.100 0.026 0.000 1.068 21 Y CB 0.923 39.398 38.460 0.025 0.000 1.249 21 Y HN 0.420 nan 8.280 nan 0.000 0.468 22 T N 3.434 118.113 114.554 0.207 0.000 2.884 22 T HA 0.386 4.736 4.350 -0.000 0.000 0.298 22 T C -0.504 174.332 174.700 0.227 0.000 0.998 22 T CA -0.331 61.847 62.100 0.130 0.000 1.124 22 T CB 0.174 69.107 68.868 0.109 0.000 0.931 22 T HN 0.872 nan 8.240 nan 0.000 0.531 23 R N 2.597 123.179 120.500 0.136 0.000 2.888 23 R HA 0.582 4.923 4.340 -0.000 0.000 0.264 23 R C -0.786 175.581 176.300 0.111 0.000 1.045 23 R CA -0.855 55.344 56.100 0.166 0.000 0.962 23 R CB 1.250 31.638 30.300 0.148 0.000 1.210 23 R HN 0.737 nan 8.270 nan 0.000 0.479 24 C N 2.073 121.437 119.300 0.108 0.000 2.644 24 C HA 0.138 4.598 4.460 -0.000 0.000 0.417 24 C C 1.936 176.969 174.990 0.072 0.000 1.304 24 C CA -0.274 58.799 59.018 0.092 0.000 2.035 24 C CB 0.433 28.223 27.740 0.082 0.000 2.673 24 C HN 0.683 nan 8.230 nan 0.000 0.602 25 V N 5.389 125.346 119.914 0.072 0.000 2.788 25 V HA 0.032 4.152 4.120 -0.000 0.000 0.251 25 V C 2.255 178.378 176.094 0.048 0.000 1.068 25 V CA 2.188 64.522 62.300 0.056 0.000 1.090 25 V CB -0.641 31.220 31.823 0.063 0.000 0.710 25 V HN 0.984 nan 8.190 nan 0.000 0.467 26 R N -0.259 120.270 120.500 0.049 0.000 2.146 26 R HA 0.038 4.378 4.340 -0.000 0.000 0.206 26 R C 1.931 178.251 176.300 0.033 0.000 1.049 26 R CA 1.656 57.778 56.100 0.038 0.000 1.029 26 R CB -0.179 30.141 30.300 0.033 0.000 0.949 26 R HN 0.690 nan 8.270 nan 0.000 0.471 27 C N -2.033 117.289 119.300 0.037 0.000 3.491 27 C HA 0.621 5.081 4.460 -0.000 0.000 0.298 27 C C 1.377 176.391 174.990 0.041 0.000 1.424 27 C CA -0.150 58.889 59.018 0.034 0.000 1.772 27 C CB 0.142 27.900 27.740 0.030 0.000 2.447 27 C HN 0.631 nan 8.230 nan 0.000 0.670 28 G N 1.524 110.354 108.800 0.050 0.000 2.184 28 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 28 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 28 G C 0.229 175.175 174.900 0.076 0.000 0.975 28 G CA 0.464 45.600 45.100 0.061 0.000 0.642 28 G HN 0.833 nan 8.290 nan 0.000 0.536 29 R N 0.819 121.360 120.500 0.069 0.000 2.638 29 R HA 0.484 4.824 4.340 -0.000 0.000 0.268 29 R C 1.475 177.832 176.300 0.095 0.000 1.006 29 R CA 1.583 57.726 56.100 0.072 0.000 1.088 29 R CB 0.356 30.695 30.300 0.065 0.000 0.950 29 R HN 0.645 nan 8.270 nan 0.000 0.419 30 A N 5.185 128.055 122.820 0.084 0.000 1.941 30 A HA 0.220 4.540 4.320 -0.000 0.000 0.214 30 A C 0.193 177.821 177.584 0.073 0.000 1.368 30 A CA 0.258 52.350 52.037 0.093 0.000 0.651 30 A CB -0.141 18.878 19.000 0.032 0.000 1.064 30 A HN 0.639 nan 8.150 nan 0.000 0.492 31 R N 0.364 120.890 120.500 0.044 0.000 2.590 31 R HA 0.283 4.623 4.340 -0.000 0.000 0.274 31 R C -0.012 176.331 176.300 0.073 0.000 1.061 31 R CA 0.775 56.901 56.100 0.042 0.000 1.081 31 R CB 0.251 30.566 30.300 0.025 0.000 0.984 31 R HN 0.533 nan 8.270 nan 0.000 0.448 32 S N 0.625 116.371 115.700 0.077 0.000 3.667 32 S HA -0.124 4.346 4.470 -0.000 0.000 0.405 32 S C -0.442 174.283 174.600 0.208 0.000 0.913 32 S CA 0.369 58.646 58.200 0.129 0.000 1.288 32 S CB -0.825 62.463 63.200 0.147 0.000 0.905 32 S HN 0.520 nan 8.310 nan 0.000 0.550 33 V N 2.310 122.329 119.914 0.175 0.000 2.266 33 V HA 0.544 4.664 4.120 -0.000 0.000 0.271 33 V C 0.070 176.316 176.094 0.253 0.000 1.032 33 V CA -1.137 61.301 62.300 0.230 0.000 0.806 33 V CB 0.026 31.947 31.823 0.163 0.000 1.052 33 V HN 0.418 nan 8.190 nan 0.000 0.449 34 Y N 3.338 123.715 120.300 0.128 0.000 2.802 34 Y HA 0.119 4.669 4.550 -0.000 0.000 0.333 34 Y C 1.911 177.947 175.900 0.226 0.000 1.244 34 Y CA 0.197 58.409 58.100 0.186 0.000 1.558 34 Y CB 0.172 38.780 38.460 0.247 0.000 1.233 34 Y HN 0.619 nan 8.280 nan 0.000 0.547 35 R N 1.962 122.598 120.500 0.228 0.000 2.080 35 R HA -0.249 4.091 4.340 -0.000 0.000 0.236 35 R C 1.893 178.315 176.300 0.203 0.000 1.137 35 R CA 1.889 58.093 56.100 0.173 0.000 0.943 35 R CB -0.539 29.817 30.300 0.092 0.000 0.846 35 R HN 0.701 nan 8.270 nan 0.000 0.431 36 F N 0.184 120.163 119.950 0.049 0.000 2.257 36 F HA -0.244 4.283 4.527 -0.000 0.000 0.302 36 F C 1.065 176.673 175.800 -0.322 0.000 1.056 36 F CA 1.528 59.436 58.000 -0.153 0.000 1.353 36 F CB 0.063 38.932 39.000 -0.218 0.000 1.064 36 F HN -0.035 nan 8.300 nan 0.000 0.520 37 F N -1.725 118.434 119.950 0.349 0.000 2.789 37 F HA 0.331 4.858 4.527 0.000 0.000 0.320 37 F C 1.880 177.759 175.800 0.133 0.000 1.079 37 F CA 0.442 58.581 58.000 0.232 0.000 1.205 37 F CB -0.029 39.093 39.000 0.203 0.000 1.046 37 F HN -0.126 nan 8.300 nan 0.000 0.586 38 G N 1.701 110.683 108.800 0.303 0.000 2.175 38 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.265 38 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.265 38 G C 0.143 175.158 174.900 0.192 0.000 0.979 38 G CA 0.316 45.531 45.100 0.192 0.000 0.663 38 G HN 0.274 nan 8.290 nan 0.000 0.533 39 L N 0.250 121.622 121.223 0.248 0.000 2.344 39 L HA 0.583 4.923 4.340 -0.000 0.000 0.272 39 L C 1.585 178.545 176.870 0.150 0.000 1.035 39 L CA -0.867 54.064 54.840 0.152 0.000 0.807 39 L CB 1.487 43.587 42.059 0.068 0.000 1.237 39 L HN 0.468 nan 8.230 nan 0.000 0.442 40 C N 0.903 120.257 119.300 0.091 0.000 2.466 40 C HA 0.309 4.769 4.460 -0.000 0.000 0.379 40 C C 1.924 176.930 174.990 0.026 0.000 1.251 40 C CA -0.827 58.252 59.018 0.102 0.000 2.263 40 C CB 0.839 28.625 27.740 0.076 0.000 2.511 40 C HN 1.048 nan 8.230 nan 0.000 0.573 41 R N 2.065 122.601 120.500 0.060 0.000 2.204 41 R HA -0.193 4.147 4.340 -0.000 0.000 0.253 41 R C 1.325 177.561 176.300 -0.108 0.000 1.172 41 R CA 2.512 58.566 56.100 -0.077 0.000 0.994 41 R CB -0.575 29.760 30.300 0.059 0.000 0.874 41 R HN 0.872 nan 8.270 nan 0.000 0.462 42 I N 0.475 121.018 120.570 -0.044 0.000 2.235 42 I HA -0.225 3.945 4.170 -0.000 0.000 0.241 42 I C 2.524 178.605 176.117 -0.061 0.000 1.085 42 I CA 0.891 62.168 61.300 -0.038 0.000 1.378 42 I CB -0.444 37.553 38.000 -0.006 0.000 1.076 42 I HN 0.265 nan 8.210 nan 0.000 0.415 43 C N 0.835 120.103 119.300 -0.053 0.000 2.398 43 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 43 C C 2.788 177.695 174.990 -0.138 0.000 1.222 43 C CA 0.729 59.710 59.018 -0.061 0.000 1.746 43 C CB -1.130 26.591 27.740 -0.031 0.000 2.039 43 C HN 0.545 nan 8.230 nan 0.000 0.470 44 L N 2.000 123.091 121.223 -0.220 0.000 2.021 44 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 44 L C 2.622 179.274 176.870 -0.365 0.000 1.074 44 L CA 2.264 56.859 54.840 -0.407 0.000 0.760 44 L CB -1.039 40.687 42.059 -0.555 0.000 0.889 44 L HN 0.344 nan 8.230 nan 0.000 0.433 45 R N -0.474 119.865 120.500 -0.268 0.000 2.080 45 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 45 R C 2.159 178.355 176.300 -0.174 0.000 1.137 45 R CA 2.060 58.019 56.100 -0.236 0.000 0.943 45 R CB -0.328 29.921 30.300 -0.085 0.000 0.846 45 R HN 0.640 nan 8.270 nan 0.000 0.431 46 E N 0.636 120.820 120.200 -0.026 0.000 2.023 46 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 46 E C 2.215 178.821 176.600 0.011 0.000 1.003 46 E CA 1.718 58.160 56.400 0.069 0.000 0.809 46 E CB -0.304 29.414 29.700 0.030 0.000 0.755 46 E HN 0.347 nan 8.360 nan 0.000 0.449 47 L N 0.887 122.072 121.223 -0.063 0.000 2.042 47 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 47 L C 2.720 179.533 176.870 -0.095 0.000 1.076 47 L CA 1.033 55.835 54.840 -0.062 0.000 0.749 47 L CB -0.752 41.261 42.059 -0.077 0.000 0.893 47 L HN 0.177 nan 8.230 nan 0.000 0.432 48 A N -0.551 122.143 122.820 -0.211 0.000 1.927 48 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 48 A C 2.111 179.577 177.584 -0.196 0.000 1.185 48 A CA 1.871 53.753 52.037 -0.259 0.000 0.639 48 A CB -0.837 17.914 19.000 -0.415 0.000 0.820 48 A HN 0.462 nan 8.150 nan 0.000 0.451 49 H N -0.187 118.847 119.070 -0.059 0.000 2.389 49 H HA -0.023 4.533 4.556 0.000 0.000 0.299 49 H C 1.972 177.285 175.328 -0.025 0.000 1.081 49 H CA 1.564 57.589 56.048 -0.038 0.000 1.345 49 H CB -0.161 29.578 29.762 -0.037 0.000 1.393 49 H HN 0.557 nan 8.280 nan 0.000 0.520 50 K N -0.489 119.966 120.400 0.093 0.000 2.057 50 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 50 K C 1.429 178.050 176.600 0.034 0.000 1.050 50 K CA 1.125 57.443 56.287 0.052 0.000 0.935 50 K CB 0.269 32.789 32.500 0.033 0.000 0.715 50 K HN 0.461 nan 8.250 nan 0.000 0.439 51 G N 0.617 109.429 108.800 0.019 0.000 2.229 51 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.189 51 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.189 51 G C 0.477 175.389 174.900 0.021 0.000 1.000 51 G CA -0.137 44.973 45.100 0.017 0.000 0.663 51 G HN 0.273 nan 8.290 nan 0.000 0.493 52 Q N -0.074 119.737 119.800 0.019 0.000 2.547 52 Q HA 0.247 4.587 4.340 -0.000 0.000 0.217 52 Q C 0.333 176.363 176.000 0.049 0.000 0.978 52 Q CA 0.554 56.375 55.803 0.030 0.000 0.962 52 Q CB -0.003 28.750 28.738 0.024 0.000 0.990 52 Q HN 0.506 nan 8.270 nan 0.000 0.538 53 L N 1.568 122.819 121.223 0.047 0.000 2.388 53 L HA 0.387 4.727 4.340 -0.000 0.000 0.267 53 L C -2.426 174.510 176.870 0.109 0.000 0.995 53 L CA -2.155 52.749 54.840 0.107 0.000 0.864 53 L CB 1.541 43.624 42.059 0.040 0.000 1.216 53 L HN -0.176 nan 8.230 nan 0.000 0.430 54 P HA 0.016 nan 4.420 nan 0.000 0.261 54 P C 1.031 178.388 177.300 0.094 0.000 1.173 54 P CA 0.810 63.967 63.100 0.095 0.000 0.760 54 P CB 0.795 32.552 31.700 0.095 0.000 0.783 55 G N 1.947 110.781 108.800 0.058 0.000 2.413 55 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.259 55 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.259 55 G C 0.345 175.263 174.900 0.031 0.000 1.003 55 G CA 0.320 45.444 45.100 0.041 0.000 0.629 55 G HN 0.563 nan 8.290 nan 0.000 0.548 56 V N 2.337 122.281 119.914 0.051 0.000 2.452 56 V HA 0.339 4.459 4.120 -0.000 0.000 0.286 56 V C 0.992 177.075 176.094 -0.018 0.000 0.995 56 V CA 1.040 63.352 62.300 0.021 0.000 1.116 56 V CB 0.632 32.471 31.823 0.026 0.000 0.954 56 V HN 0.612 nan 8.190 nan 0.000 0.473 57 R N 4.337 124.821 120.500 -0.027 0.000 2.939 57 R HA 0.469 4.809 4.340 -0.000 0.000 0.254 57 R C -0.563 175.724 176.300 -0.022 0.000 1.123 57 R CA -1.122 54.966 56.100 -0.020 0.000 1.020 57 R CB 1.300 31.596 30.300 -0.006 0.000 1.206 57 R HN 0.427 nan 8.270 nan 0.000 0.491 58 K N 1.448 121.850 120.400 0.004 0.000 2.273 58 K HA 0.224 4.544 4.320 -0.000 0.000 0.287 58 K C -0.436 176.204 176.600 0.067 0.000 1.089 58 K CA -0.081 56.224 56.287 0.030 0.000 0.909 58 K CB 1.293 33.820 32.500 0.045 0.000 1.123 58 K HN 0.638 nan 8.250 nan 0.000 0.473 59 A N 2.212 125.092 122.820 0.100 0.000 2.448 59 A HA 0.227 4.547 4.320 -0.000 0.000 0.239 59 A C 0.214 178.002 177.584 0.341 0.000 1.080 59 A CA 0.141 52.294 52.037 0.194 0.000 0.779 59 A CB 0.401 19.548 19.000 0.245 0.000 1.026 59 A HN 0.579 nan 8.150 nan 0.000 0.499 60 S N 0.735 116.749 115.700 0.523 0.000 2.388 60 S HA 0.478 4.948 4.470 -0.000 0.000 0.279 60 S C -1.106 173.836 174.600 0.569 0.000 0.987 60 S CA -0.055 58.417 58.200 0.453 0.000 0.993 60 S CB -0.510 62.804 63.200 0.191 0.000 1.207 60 S HN 1.545 nan 8.310 nan 0.000 0.425 61 W N 0.000 121.300 121.300 0.000 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 29.461 29.460 0.001 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535