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 2uua_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 52.065 52.037 0.047 0.000 0.836 2 A CB 0.000 19.029 19.000 0.048 0.000 0.831 3 R N 2.013 122.536 120.500 0.038 0.000 2.408 3 R HA 0.345 4.685 4.340 -0.000 0.000 0.308 3 R C 1.179 177.500 176.300 0.033 0.000 1.210 3 R CA -0.412 55.707 56.100 0.031 0.000 1.115 3 R CB 0.485 30.802 30.300 0.028 0.000 1.127 3 R HN 0.736 nan 8.270 nan 0.000 0.523 4 K N 2.067 122.484 120.400 0.030 0.000 2.635 4 K HA -0.404 3.916 4.320 -0.000 0.000 0.203 4 K C 1.770 178.387 176.600 0.030 0.000 0.873 4 K CA 2.571 58.874 56.287 0.027 0.000 0.919 4 K CB -0.434 32.078 32.500 0.020 0.000 1.309 4 K HN 0.686 nan 8.250 nan 0.000 0.542 5 A N 0.297 123.133 122.820 0.028 0.000 2.159 5 A HA -0.185 4.135 4.320 -0.000 0.000 0.222 5 A C 1.909 179.518 177.584 0.042 0.000 1.163 5 A CA 1.737 53.792 52.037 0.030 0.000 0.664 5 A CB -0.358 18.658 19.000 0.027 0.000 0.803 5 A HN 0.371 nan 8.150 nan 0.000 0.470 6 L N -1.625 119.631 121.223 0.054 0.000 2.609 6 L HA 0.234 4.574 4.340 -0.000 0.000 0.230 6 L C 1.584 178.506 176.870 0.087 0.000 1.087 6 L CA 0.051 54.942 54.840 0.086 0.000 0.874 6 L CB -0.008 42.113 42.059 0.104 0.000 1.114 6 L HN 0.288 nan 8.230 nan 0.000 0.488 7 I N 1.036 121.641 120.570 0.057 0.000 3.241 7 I HA -0.185 3.985 4.170 -0.000 0.000 0.280 7 I C 1.833 177.954 176.117 0.007 0.000 1.320 7 I CA 0.543 61.865 61.300 0.038 0.000 1.413 7 I CB -0.148 37.870 38.000 0.031 0.000 1.060 7 I HN 0.347 nan 8.210 nan 0.000 0.500 8 E N 1.393 121.600 120.200 0.012 0.000 2.515 8 E HA -0.226 4.124 4.350 -0.000 0.000 0.201 8 E C 1.903 178.480 176.600 -0.037 0.000 1.071 8 E CA 0.479 56.876 56.400 -0.005 0.000 0.880 8 E CB -0.416 29.290 29.700 0.010 0.000 0.828 8 E HN 0.246 nan 8.360 nan 0.000 0.540 9 K N 1.786 122.144 120.400 -0.069 0.000 2.259 9 K HA -0.233 4.087 4.320 -0.000 0.000 0.206 9 K C 1.524 178.016 176.600 -0.179 0.000 1.044 9 K CA 1.541 57.700 56.287 -0.212 0.000 0.931 9 K CB -0.550 31.704 32.500 -0.411 0.000 0.726 9 K HN 0.320 nan 8.250 nan 0.000 0.467 10 A N 1.285 124.040 122.820 -0.107 0.000 2.292 10 A HA -0.101 4.219 4.320 -0.000 0.000 0.209 10 A C 0.837 178.383 177.584 -0.065 0.000 1.209 10 A CA 0.520 52.510 52.037 -0.079 0.000 0.746 10 A CB -0.468 18.503 19.000 -0.049 0.000 0.764 10 A HN 0.243 nan 8.150 nan 0.000 0.492 11 K N 1.137 121.497 120.400 -0.067 0.000 2.062 11 K HA 0.069 4.389 4.320 -0.000 0.000 0.251 11 K C 1.155 177.726 176.600 -0.048 0.000 1.113 11 K CA -0.047 56.212 56.287 -0.047 0.000 1.096 11 K CB -0.140 32.339 32.500 -0.034 0.000 1.099 11 K HN 0.181 nan 8.250 nan 0.000 0.350 12 R N 0.502 120.976 120.500 -0.043 0.000 2.211 12 R HA -0.088 4.252 4.340 -0.000 0.000 0.240 12 R C 0.109 176.385 176.300 -0.039 0.000 1.144 12 R CA 1.311 57.387 56.100 -0.039 0.000 0.992 12 R CB -0.584 29.696 30.300 -0.034 0.000 0.869 12 R HN 0.620 nan 8.270 nan 0.000 0.462 13 T N -0.859 113.670 114.554 -0.042 0.000 3.262 13 T HA 0.293 4.643 4.350 -0.000 0.000 0.374 13 T C -1.657 173.010 174.700 -0.054 0.000 1.504 13 T CA -1.493 60.575 62.100 -0.054 0.000 1.158 13 T CB 1.617 70.452 68.868 -0.055 0.000 1.157 13 T HN 0.045 nan 8.240 nan 0.000 0.644 14 P HA 0.180 nan 4.420 nan 0.000 0.235 14 P C 0.721 177.989 177.300 -0.054 0.000 1.177 14 P CA 0.268 63.362 63.100 -0.010 0.000 0.785 14 P CB 0.389 32.108 31.700 0.032 0.000 0.885 15 K N -2.932 117.347 120.400 -0.201 0.000 3.178 15 K HA -0.115 4.205 4.320 -0.000 0.000 0.341 15 K C -0.662 175.392 176.600 -0.911 0.000 0.691 15 K CA 0.832 56.764 56.287 -0.591 0.000 1.493 15 K CB -1.120 30.953 32.500 -0.711 0.000 1.134 15 K HN 0.138 nan 8.250 nan 0.000 0.499 16 F N 0.352 120.309 119.950 0.013 0.000 2.604 16 F HA 0.311 4.838 4.527 -0.000 0.000 0.316 16 F C 0.746 176.555 175.800 0.016 0.000 1.136 16 F CA -1.000 57.008 58.000 0.014 0.000 0.989 16 F CB 1.417 40.426 39.000 0.016 0.000 1.258 16 F HN -0.272 nan 8.300 nan 0.000 0.451 17 K N 1.033 121.539 120.400 0.177 0.000 2.519 17 K HA -0.060 4.260 4.320 -0.000 0.000 0.196 17 K C 1.502 178.171 176.600 0.116 0.000 1.041 17 K CA 1.260 57.612 56.287 0.109 0.000 0.954 17 K CB 0.078 32.620 32.500 0.070 0.000 0.774 17 K HN 0.654 nan 8.250 nan 0.000 0.480 18 V N -1.322 118.678 119.914 0.143 0.000 2.270 18 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 18 V C 1.920 178.087 176.094 0.123 0.000 1.043 18 V CA 1.279 63.639 62.300 0.100 0.000 1.014 18 V CB -0.767 31.086 31.823 0.049 0.000 0.645 18 V HN 0.241 nan 8.190 nan 0.000 0.447 19 R N 1.763 122.362 120.500 0.165 0.000 2.249 19 R HA 0.093 4.433 4.340 -0.000 0.000 0.230 19 R C 1.254 177.690 176.300 0.227 0.000 1.121 19 R CA 0.894 57.110 56.100 0.193 0.000 0.997 19 R CB -0.715 29.718 30.300 0.222 0.000 0.867 19 R HN 0.631 nan 8.270 nan 0.000 0.465 20 A N 1.625 124.533 122.820 0.147 0.000 2.511 20 A HA 0.205 4.525 4.320 -0.000 0.000 0.242 20 A C -0.383 177.294 177.584 0.156 0.000 1.069 20 A CA 0.123 52.204 52.037 0.073 0.000 0.763 20 A CB -0.139 18.881 19.000 0.032 0.000 1.001 20 A HN 0.373 nan 8.150 nan 0.000 0.498 21 Y N -0.586 119.733 120.300 0.032 0.000 2.519 21 Y HA 0.613 5.163 4.550 -0.000 0.000 0.336 21 Y C -0.138 175.781 175.900 0.032 0.000 1.089 21 Y CA -0.749 57.369 58.100 0.030 0.000 1.025 21 Y CB 0.712 39.190 38.460 0.029 0.000 1.318 21 Y HN 0.546 nan 8.280 nan 0.000 0.452 22 T N 4.001 118.670 114.554 0.191 0.000 2.870 22 T HA 0.366 4.716 4.350 -0.000 0.000 0.300 22 T C -0.381 174.442 174.700 0.206 0.000 0.989 22 T CA -0.053 62.122 62.100 0.126 0.000 1.139 22 T CB 0.061 68.998 68.868 0.114 0.000 0.920 22 T HN 0.825 nan 8.240 nan 0.000 0.537 23 R N 2.664 123.238 120.500 0.124 0.000 2.888 23 R HA 0.523 4.863 4.340 -0.000 0.000 0.266 23 R C -0.660 175.703 176.300 0.106 0.000 1.020 23 R CA -0.875 55.315 56.100 0.151 0.000 0.963 23 R CB 1.364 31.736 30.300 0.120 0.000 1.197 23 R HN 0.734 nan 8.270 nan 0.000 0.481 24 C N 2.302 121.665 119.300 0.105 0.000 2.648 24 C HA 0.054 4.514 4.460 -0.000 0.000 0.419 24 C C 2.033 177.062 174.990 0.065 0.000 1.352 24 C CA -0.158 58.913 59.018 0.087 0.000 1.816 24 C CB 0.091 27.877 27.740 0.076 0.000 2.598 24 C HN 0.699 nan 8.230 nan 0.000 0.598 25 V N 5.795 125.746 119.914 0.063 0.000 3.041 25 V HA 0.024 4.144 4.120 -0.000 0.000 0.260 25 V C 2.149 178.266 176.094 0.038 0.000 1.105 25 V CA 2.134 64.461 62.300 0.046 0.000 1.125 25 V CB -0.664 31.188 31.823 0.050 0.000 0.730 25 V HN 0.963 nan 8.190 nan 0.000 0.479 26 R N -0.765 119.759 120.500 0.041 0.000 2.307 26 R HA 0.109 4.449 4.340 -0.000 0.000 0.200 26 R C 1.649 177.965 176.300 0.027 0.000 0.893 26 R CA 1.338 57.456 56.100 0.030 0.000 1.042 26 R CB 0.169 30.484 30.300 0.025 0.000 1.059 26 R HN 0.695 nan 8.270 nan 0.000 0.530 27 C N -3.776 115.545 119.300 0.034 0.000 4.154 27 C HA 0.617 5.077 4.460 -0.000 0.000 0.359 27 C C 1.366 176.380 174.990 0.040 0.000 1.702 27 C CA 0.071 59.108 59.018 0.032 0.000 1.900 27 C CB 0.611 28.369 27.740 0.029 0.000 3.051 27 C HN 0.501 nan 8.230 nan 0.000 0.670 28 G N 1.466 110.297 108.800 0.050 0.000 2.175 28 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 28 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 28 G C 0.107 175.055 174.900 0.080 0.000 0.982 28 G CA 0.282 45.420 45.100 0.063 0.000 0.641 28 G HN 0.765 nan 8.290 nan 0.000 0.527 29 R N 1.416 121.959 120.500 0.072 0.000 2.638 29 R HA 0.454 4.794 4.340 -0.000 0.000 0.351 29 R C 1.695 178.055 176.300 0.100 0.000 0.871 29 R CA 1.211 57.356 56.100 0.075 0.000 1.091 29 R CB -0.111 30.229 30.300 0.067 0.000 0.900 29 R HN 0.727 nan 8.270 nan 0.000 0.405 30 A N 5.814 128.692 122.820 0.095 0.000 1.898 30 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 30 A C 0.764 178.395 177.584 0.078 0.000 1.181 30 A CA 1.038 53.139 52.037 0.107 0.000 0.620 30 A CB -0.083 18.937 19.000 0.033 0.000 0.819 30 A HN 0.650 nan 8.150 nan 0.000 0.442 31 R N -1.182 119.351 120.500 0.055 0.000 2.543 31 R HA 0.393 4.733 4.340 -0.000 0.000 0.268 31 R C 0.368 176.718 176.300 0.085 0.000 1.067 31 R CA 0.275 56.406 56.100 0.052 0.000 1.142 31 R CB 0.592 30.912 30.300 0.032 0.000 1.110 31 R HN 0.290 nan 8.270 nan 0.000 0.549 32 S N -0.167 115.586 115.700 0.089 0.000 3.581 32 S HA -0.122 4.348 4.470 -0.000 0.000 0.354 32 S C -0.139 174.601 174.600 0.234 0.000 1.059 32 S CA 0.553 58.840 58.200 0.144 0.000 1.060 32 S CB -0.994 62.295 63.200 0.148 0.000 0.908 32 S HN 0.455 nan 8.310 nan 0.000 0.475 33 V N 1.332 121.362 119.914 0.192 0.000 2.353 33 V HA 0.504 4.624 4.120 -0.000 0.000 0.264 33 V C 0.300 176.567 176.094 0.289 0.000 1.049 33 V CA -1.024 61.420 62.300 0.241 0.000 0.896 33 V CB -0.301 31.627 31.823 0.175 0.000 1.025 33 V HN 0.296 nan 8.190 nan 0.000 0.475 34 Y N 3.863 124.245 120.300 0.138 0.000 2.511 34 Y HA 0.269 4.819 4.550 -0.000 0.000 0.332 34 Y C 1.726 177.749 175.900 0.206 0.000 1.177 34 Y CA -0.248 57.964 58.100 0.187 0.000 1.422 34 Y CB 0.530 39.154 38.460 0.272 0.000 1.271 34 Y HN 0.590 nan 8.280 nan 0.000 0.550 35 R N 1.809 122.466 120.500 0.262 0.000 2.061 35 R HA -0.195 4.145 4.340 -0.000 0.000 0.230 35 R C 1.895 178.313 176.300 0.197 0.000 1.140 35 R CA 1.621 57.831 56.100 0.184 0.000 0.940 35 R CB -0.537 29.829 30.300 0.111 0.000 0.839 35 R HN 0.720 nan 8.270 nan 0.000 0.429 36 F N 0.275 120.247 119.950 0.037 0.000 2.304 36 F HA -0.235 4.292 4.527 -0.000 0.000 0.301 36 F C 1.037 176.651 175.800 -0.309 0.000 1.052 36 F CA 1.501 59.406 58.000 -0.160 0.000 1.389 36 F CB 0.080 38.934 39.000 -0.243 0.000 1.081 36 F HN -0.025 nan 8.300 nan 0.000 0.538 37 F N -1.688 118.438 119.950 0.293 0.000 2.778 37 F HA 0.305 4.832 4.527 0.000 0.000 0.314 37 F C 1.952 177.808 175.800 0.094 0.000 1.073 37 F CA 0.475 58.582 58.000 0.179 0.000 1.218 37 F CB 0.123 39.242 39.000 0.198 0.000 1.037 37 F HN -0.106 nan 8.300 nan 0.000 0.594 38 G N 1.642 110.608 108.800 0.278 0.000 2.189 38 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.267 38 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.267 38 G C 0.293 175.297 174.900 0.173 0.000 0.975 38 G CA 0.411 45.616 45.100 0.174 0.000 0.644 38 G HN 0.252 nan 8.290 nan 0.000 0.537 39 L N 0.359 121.714 121.223 0.220 0.000 2.416 39 L HA 0.609 4.949 4.340 -0.000 0.000 0.262 39 L C 1.652 178.596 176.870 0.123 0.000 1.093 39 L CA -0.672 54.241 54.840 0.122 0.000 0.801 39 L CB 1.179 43.257 42.059 0.032 0.000 1.191 39 L HN 0.518 nan 8.230 nan 0.000 0.459 40 C N -0.140 119.199 119.300 0.064 0.000 2.335 40 C HA 0.419 4.879 4.460 -0.000 0.000 0.363 40 C C 1.760 176.744 174.990 -0.009 0.000 1.198 40 C CA -0.874 58.194 59.018 0.084 0.000 2.279 40 C CB 1.166 28.950 27.740 0.072 0.000 2.334 40 C HN 1.006 nan 8.230 nan 0.000 0.559 41 R N 1.168 121.682 120.500 0.024 0.000 2.170 41 R HA -0.096 4.244 4.340 -0.000 0.000 0.242 41 R C 1.371 177.615 176.300 -0.093 0.000 1.145 41 R CA 2.210 58.255 56.100 -0.091 0.000 0.984 41 R CB -0.568 29.765 30.300 0.055 0.000 0.869 41 R HN 0.838 nan 8.270 nan 0.000 0.455 42 I N 0.340 120.888 120.570 -0.036 0.000 2.235 42 I HA -0.220 3.950 4.170 -0.000 0.000 0.241 42 I C 2.274 178.364 176.117 -0.046 0.000 1.085 42 I CA 0.825 62.109 61.300 -0.027 0.000 1.378 42 I CB -0.399 37.601 38.000 -0.000 0.000 1.076 42 I HN 0.276 nan 8.210 nan 0.000 0.415 43 C N 0.744 120.016 119.300 -0.047 0.000 2.413 43 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 43 C C 2.758 177.674 174.990 -0.123 0.000 1.236 43 C CA 0.500 59.484 59.018 -0.055 0.000 1.735 43 C CB -1.085 26.637 27.740 -0.031 0.000 2.031 43 C HN 0.532 nan 8.230 nan 0.000 0.474 44 L N 1.953 123.053 121.223 -0.204 0.000 2.043 44 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 44 L C 2.595 179.274 176.870 -0.319 0.000 1.075 44 L CA 2.046 56.658 54.840 -0.379 0.000 0.752 44 L CB -1.100 40.640 42.059 -0.532 0.000 0.891 44 L HN 0.333 nan 8.230 nan 0.000 0.432 45 R N -0.511 119.864 120.500 -0.209 0.000 2.070 45 R HA -0.174 4.166 4.340 -0.000 0.000 0.233 45 R C 2.174 178.459 176.300 -0.025 0.000 1.137 45 R CA 1.882 57.898 56.100 -0.139 0.000 0.945 45 R CB -0.223 30.065 30.300 -0.021 0.000 0.845 45 R HN 0.588 nan 8.270 nan 0.000 0.430 46 E N 0.521 120.738 120.200 0.029 0.000 2.023 46 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 46 E C 2.146 178.769 176.600 0.039 0.000 1.003 46 E CA 1.722 58.171 56.400 0.082 0.000 0.809 46 E CB -0.230 29.488 29.700 0.029 0.000 0.755 46 E HN 0.332 nan 8.360 nan 0.000 0.449 47 L N 0.739 121.939 121.223 -0.038 0.000 2.042 47 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 47 L C 2.651 179.478 176.870 -0.071 0.000 1.076 47 L CA 0.959 55.772 54.840 -0.045 0.000 0.749 47 L CB -0.649 41.371 42.059 -0.065 0.000 0.893 47 L HN 0.167 nan 8.230 nan 0.000 0.432 48 A N -0.752 121.968 122.820 -0.167 0.000 1.940 48 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 48 A C 2.110 179.589 177.584 -0.174 0.000 1.176 48 A CA 1.580 53.488 52.037 -0.214 0.000 0.631 48 A CB -0.771 18.021 19.000 -0.347 0.000 0.814 48 A HN 0.439 nan 8.150 nan 0.000 0.446 49 H N -0.083 118.956 119.070 -0.052 0.000 2.423 49 H HA 0.001 4.557 4.556 0.000 0.000 0.297 49 H C 1.674 176.989 175.328 -0.021 0.000 1.075 49 H CA 1.481 57.509 56.048 -0.033 0.000 1.342 49 H CB -0.007 29.735 29.762 -0.034 0.000 1.395 49 H HN 0.558 nan 8.280 nan 0.000 0.530 50 K N -0.406 120.046 120.400 0.088 0.000 2.296 50 K HA 0.013 4.333 4.320 -0.000 0.000 0.200 50 K C 1.344 177.963 176.600 0.033 0.000 1.048 50 K CA 0.735 57.053 56.287 0.051 0.000 0.966 50 K CB 0.549 33.069 32.500 0.033 0.000 0.754 50 K HN 0.397 nan 8.250 nan 0.000 0.466 51 G N 1.440 110.253 108.800 0.021 0.000 2.194 51 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.236 51 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.236 51 G C 0.685 175.598 174.900 0.022 0.000 0.987 51 G CA 0.164 45.275 45.100 0.019 0.000 0.635 51 G HN 0.354 nan 8.290 nan 0.000 0.520 52 Q N -0.384 119.428 119.800 0.019 0.000 2.541 52 Q HA 0.224 4.564 4.340 -0.000 0.000 0.215 52 Q C 0.755 176.781 176.000 0.043 0.000 0.977 52 Q CA 0.460 56.278 55.803 0.026 0.000 0.934 52 Q CB 0.084 28.834 28.738 0.020 0.000 0.988 52 Q HN 0.536 nan 8.270 nan 0.000 0.521 53 L N 2.259 123.507 121.223 0.041 0.000 2.277 53 L HA 0.353 4.693 4.340 -0.000 0.000 0.284 53 L C -2.296 174.646 176.870 0.120 0.000 1.028 53 L CA -2.180 52.721 54.840 0.102 0.000 0.835 53 L CB 1.074 43.160 42.059 0.046 0.000 1.215 53 L HN -0.198 nan 8.230 nan 0.000 0.425 54 P HA -0.015 nan 4.420 nan 0.000 0.258 54 P C 0.983 178.354 177.300 0.118 0.000 1.172 54 P CA 0.883 64.048 63.100 0.108 0.000 0.762 54 P CB 0.707 32.468 31.700 0.101 0.000 0.764 55 G N 2.133 110.980 108.800 0.079 0.000 2.480 55 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.246 55 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.246 55 G C 0.359 175.298 174.900 0.064 0.000 1.073 55 G CA 0.212 45.352 45.100 0.067 0.000 0.643 55 G HN 0.576 nan 8.290 nan 0.000 0.525 56 V N 2.313 122.285 119.914 0.096 0.000 2.625 56 V HA 0.315 4.435 4.120 -0.000 0.000 0.305 56 V C 0.998 177.102 176.094 0.018 0.000 1.055 56 V CA 1.516 63.861 62.300 0.075 0.000 1.209 56 V CB 0.845 32.725 31.823 0.095 0.000 0.877 56 V HN 0.715 nan 8.190 nan 0.000 0.489 57 R N 3.892 124.394 120.500 0.004 0.000 2.885 57 R HA 0.453 4.793 4.340 -0.000 0.000 0.260 57 R C -0.784 175.512 176.300 -0.007 0.000 1.107 57 R CA -1.114 54.985 56.100 -0.002 0.000 0.978 57 R CB 1.401 31.710 30.300 0.015 0.000 1.227 57 R HN 0.487 nan 8.270 nan 0.000 0.473 58 K N 1.369 121.774 120.400 0.008 0.000 2.219 58 K HA 0.242 4.562 4.320 -0.000 0.000 0.280 58 K C -0.807 175.837 176.600 0.072 0.000 1.104 58 K CA -0.127 56.175 56.287 0.026 0.000 0.925 58 K CB 1.274 33.792 32.500 0.029 0.000 1.261 58 K HN 0.567 nan 8.250 nan 0.000 0.445 59 A N 2.375 125.262 122.820 0.111 0.000 2.451 59 A HA 0.166 4.486 4.320 -0.000 0.000 0.266 59 A C 0.218 178.007 177.584 0.341 0.000 1.119 59 A CA 0.055 52.220 52.037 0.214 0.000 0.786 59 A CB 0.258 19.392 19.000 0.223 0.000 1.061 59 A HN 0.516 nan 8.150 nan 0.000 0.503 60 S N 3.201 119.122 115.700 0.369 0.000 2.677 60 S HA 0.737 5.207 4.470 -0.000 0.000 0.283 60 S C -0.913 173.941 174.600 0.422 0.000 1.159 60 S CA -0.469 57.904 58.200 0.288 0.000 1.001 60 S CB 0.382 63.644 63.200 0.104 0.000 1.032 60 S HN 1.323 nan 8.310 nan 0.000 0.487 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 57.345 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