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 1fjg_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 0.000 177.605 177.584 0.034 0.000 1.274 2 A CA 0.000 52.060 52.037 0.038 0.000 0.836 2 A CB 0.000 19.026 19.000 0.043 0.000 0.831 3 R N 1.731 122.254 120.500 0.038 0.000 2.265 3 R HA 0.312 4.652 4.340 -0.000 0.000 0.314 3 R C 1.282 177.604 176.300 0.036 0.000 1.053 3 R CA -0.339 55.781 56.100 0.033 0.000 0.931 3 R CB 1.237 31.556 30.300 0.033 0.000 1.024 3 R HN 0.829 nan 8.270 nan 0.000 0.457 4 K N 2.742 123.158 120.400 0.027 0.000 2.044 4 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 4 K C 1.789 178.405 176.600 0.027 0.000 1.049 4 K CA 1.956 58.258 56.287 0.024 0.000 0.927 4 K CB -0.075 32.435 32.500 0.018 0.000 0.713 4 K HN 0.727 nan 8.250 nan 0.000 0.443 5 A N 1.165 124.001 122.820 0.028 0.000 1.917 5 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 5 A C 2.051 179.660 177.584 0.043 0.000 1.182 5 A CA 1.487 53.542 52.037 0.030 0.000 0.633 5 A CB -0.673 18.343 19.000 0.027 0.000 0.819 5 A HN 0.368 nan 8.150 nan 0.000 0.448 6 L N -0.377 120.879 121.223 0.056 0.000 2.456 6 L HA 0.012 4.352 4.340 -0.000 0.000 0.224 6 L C 0.640 177.572 176.870 0.103 0.000 1.148 6 L CA 0.416 55.310 54.840 0.089 0.000 0.825 6 L CB -0.273 41.845 42.059 0.098 0.000 0.937 6 L HN 0.368 nan 8.230 nan 0.000 0.450 7 I N 0.718 121.324 120.570 0.061 0.000 3.078 7 I HA -0.066 4.104 4.170 -0.000 0.000 0.296 7 I C 1.683 177.801 176.117 0.002 0.000 1.195 7 I CA 0.173 61.493 61.300 0.032 0.000 1.542 7 I CB -0.207 37.806 38.000 0.022 0.000 1.414 7 I HN 0.316 nan 8.210 nan 0.000 0.598 8 E N 2.016 122.222 120.200 0.011 0.000 2.340 8 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 8 E C 1.841 178.410 176.600 -0.051 0.000 0.996 8 E CA -0.009 56.390 56.400 -0.003 0.000 0.869 8 E CB 0.049 29.765 29.700 0.028 0.000 0.835 8 E HN 0.267 nan 8.360 nan 0.000 0.493 9 K N 1.760 122.087 120.400 -0.122 0.000 2.127 9 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 9 K C 1.878 178.365 176.600 -0.189 0.000 1.047 9 K CA 1.541 57.652 56.287 -0.293 0.000 0.927 9 K CB -0.544 31.530 32.500 -0.711 0.000 0.716 9 K HN 0.226 nan 8.250 nan 0.000 0.450 10 A N 1.335 124.079 122.820 -0.126 0.000 2.194 10 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 10 A C 0.760 178.306 177.584 -0.064 0.000 1.162 10 A CA 0.910 52.897 52.037 -0.083 0.000 0.674 10 A CB -0.332 18.636 19.000 -0.053 0.000 0.789 10 A HN 0.309 nan 8.150 nan 0.000 0.470 11 K N 0.704 121.068 120.400 -0.061 0.000 2.167 11 K HA 0.108 4.428 4.320 -0.000 0.000 0.275 11 K C 0.629 177.201 176.600 -0.046 0.000 1.103 11 K CA -0.110 56.152 56.287 -0.043 0.000 0.963 11 K CB 0.287 32.768 32.500 -0.031 0.000 1.243 11 K HN 0.565 nan 8.250 nan 0.000 0.407 12 R N 0.242 120.717 120.500 -0.043 0.000 2.425 12 R HA -0.049 4.291 4.340 -0.000 0.000 0.206 12 R C -0.192 176.088 176.300 -0.034 0.000 1.117 12 R CA 0.703 56.780 56.100 -0.038 0.000 1.098 12 R CB -0.423 29.858 30.300 -0.033 0.000 0.843 12 R HN 0.043 nan 8.270 nan 0.000 0.480 13 T N 2.982 117.515 114.554 -0.035 0.000 3.368 13 T HA 0.272 4.622 4.350 -0.000 0.000 0.321 13 T C -2.305 172.370 174.700 -0.042 0.000 1.830 13 T CA -1.102 60.975 62.100 -0.039 0.000 1.494 13 T CB 1.058 69.903 68.868 -0.038 0.000 1.045 13 T HN 0.259 nan 8.240 nan 0.000 0.729 14 P HA 0.450 nan 4.420 nan 0.000 0.304 14 P C 0.621 177.868 177.300 -0.090 0.000 1.360 14 P CA -0.695 62.393 63.100 -0.021 0.000 0.869 14 P CB 2.103 33.819 31.700 0.028 0.000 0.988 15 K N 1.361 121.651 120.400 -0.183 0.000 2.148 15 K HA -0.146 4.174 4.320 -0.000 0.000 0.213 15 K C 0.073 176.166 176.600 -0.846 0.000 1.050 15 K CA 1.793 57.720 56.287 -0.599 0.000 0.932 15 K CB -0.367 31.650 32.500 -0.805 0.000 0.717 15 K HN 0.490 nan 8.250 nan 0.000 0.462 16 F N -0.828 119.130 119.950 0.015 0.000 2.591 16 F HA 0.201 4.728 4.527 -0.000 0.000 0.309 16 F C 0.664 176.474 175.800 0.017 0.000 1.098 16 F CA -1.478 56.531 58.000 0.014 0.000 0.937 16 F CB 1.466 40.475 39.000 0.015 0.000 1.250 16 F HN -0.240 nan 8.300 nan 0.000 0.447 17 K N -0.212 120.300 120.400 0.188 0.000 2.442 17 K HA -0.042 4.278 4.320 -0.000 0.000 0.198 17 K C 1.000 177.670 176.600 0.116 0.000 1.044 17 K CA 1.662 58.018 56.287 0.116 0.000 0.948 17 K CB -0.411 32.133 32.500 0.074 0.000 0.762 17 K HN 0.559 nan 8.250 nan 0.000 0.472 18 V N -1.212 118.781 119.914 0.131 0.000 2.913 18 V HA -0.038 4.082 4.120 -0.000 0.000 0.260 18 V C 1.888 178.045 176.094 0.104 0.000 1.098 18 V CA 0.958 63.309 62.300 0.085 0.000 1.121 18 V CB -0.710 31.132 31.823 0.033 0.000 0.714 18 V HN 0.275 nan 8.190 nan 0.000 0.487 19 R N 1.314 121.906 120.500 0.152 0.000 2.240 19 R HA 0.382 4.722 4.340 -0.000 0.000 0.203 19 R C 1.151 177.574 176.300 0.206 0.000 1.011 19 R CA 0.663 56.867 56.100 0.174 0.000 1.007 19 R CB -0.106 30.319 30.300 0.209 0.000 0.911 19 R HN 0.544 nan 8.270 nan 0.000 0.468 20 A N 1.941 124.848 122.820 0.145 0.000 2.438 20 A HA 0.206 4.526 4.320 -0.000 0.000 0.280 20 A C -0.104 177.564 177.584 0.142 0.000 1.160 20 A CA -0.325 51.766 52.037 0.089 0.000 0.821 20 A CB -0.246 18.774 19.000 0.035 0.000 1.101 20 A HN 0.299 nan 8.150 nan 0.000 0.515 21 Y N 1.195 121.513 120.300 0.030 0.000 3.052 21 Y HA 0.732 5.282 4.550 -0.000 0.000 0.361 21 Y C 1.357 177.274 175.900 0.027 0.000 1.255 21 Y CA 0.161 58.277 58.100 0.027 0.000 1.111 21 Y CB -0.145 38.330 38.460 0.026 0.000 1.361 21 Y HN 0.481 nan 8.280 nan 0.000 0.810 22 T N -3.638 111.071 114.554 0.258 0.000 3.478 22 T HA 0.406 4.756 4.350 -0.000 0.000 0.223 22 T C -0.351 174.389 174.700 0.066 0.000 0.958 22 T CA -0.084 62.077 62.100 0.103 0.000 1.324 22 T CB -0.151 68.797 68.868 0.133 0.000 1.262 22 T HN 0.505 nan 8.240 nan 0.000 0.379 23 R N -0.114 120.498 120.500 0.186 0.000 0.970 23 R HA -0.113 4.227 4.340 -0.000 0.000 0.431 23 R C -0.395 175.962 176.300 0.094 0.000 1.364 23 R CA 0.131 56.316 56.100 0.143 0.000 1.167 23 R CB -1.638 28.709 30.300 0.078 0.000 3.395 23 R HN 0.755 nan 8.270 nan 0.000 0.514 24 C N 2.643 121.998 119.300 0.092 0.000 2.601 24 C HA 0.282 4.742 4.460 -0.000 0.000 0.409 24 C C 2.481 177.503 174.990 0.053 0.000 1.293 24 C CA -0.060 59.005 59.018 0.077 0.000 2.101 24 C CB 0.290 28.072 27.740 0.069 0.000 2.639 24 C HN 0.493 nan 8.230 nan 0.000 0.592 25 V N 5.872 125.816 119.914 0.050 0.000 2.343 25 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 25 V C 2.509 178.618 176.094 0.025 0.000 1.051 25 V CA 2.447 64.766 62.300 0.033 0.000 1.036 25 V CB -0.967 30.877 31.823 0.035 0.000 0.654 25 V HN 0.959 nan 8.190 nan 0.000 0.451 26 R N 0.231 120.747 120.500 0.026 0.000 2.048 26 R HA -0.105 4.235 4.340 -0.000 0.000 0.224 26 R C 2.412 178.723 176.300 0.018 0.000 1.163 26 R CA 1.908 58.018 56.100 0.017 0.000 0.956 26 R CB -0.558 29.746 30.300 0.007 0.000 0.849 26 R HN 0.651 nan 8.270 nan 0.000 0.435 27 C N -0.935 118.379 119.300 0.023 0.000 2.563 27 C HA 0.483 4.943 4.460 -0.000 0.000 0.268 27 C C 1.534 176.545 174.990 0.034 0.000 1.365 27 C CA 0.001 59.033 59.018 0.025 0.000 1.754 27 C CB -0.298 27.456 27.740 0.023 0.000 1.932 27 C HN 0.789 nan 8.230 nan 0.000 0.536 28 G N 1.044 109.869 108.800 0.042 0.000 2.143 28 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.249 28 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.249 28 G C 0.380 175.323 174.900 0.072 0.000 0.981 28 G CA 0.447 45.579 45.100 0.053 0.000 0.665 28 G HN 0.876 nan 8.290 nan 0.000 0.528 29 R N -0.214 120.327 120.500 0.069 0.000 3.160 29 R HA 0.582 4.922 4.340 -0.000 0.000 0.266 29 R C 1.617 177.981 176.300 0.108 0.000 1.167 29 R CA 1.494 57.640 56.100 0.077 0.000 1.124 29 R CB 0.163 30.503 30.300 0.068 0.000 1.034 29 R HN 0.863 nan 8.270 nan 0.000 0.536 30 A N -0.858 122.023 122.820 0.101 0.000 2.011 30 A HA 0.119 4.439 4.320 -0.000 0.000 0.170 30 A C 1.563 179.196 177.584 0.083 0.000 1.938 30 A CA -0.031 52.080 52.037 0.123 0.000 1.498 30 A CB -0.217 18.856 19.000 0.121 0.000 1.619 30 A HN 0.575 nan 8.150 nan 0.000 0.343 31 R N 1.764 122.299 120.500 0.058 0.000 2.139 31 R HA -0.070 4.270 4.340 -0.000 0.000 0.243 31 R C 0.564 176.901 176.300 0.063 0.000 1.145 31 R CA 1.956 58.083 56.100 0.045 0.000 0.976 31 R CB -0.145 30.176 30.300 0.036 0.000 0.866 31 R HN 0.713 nan 8.270 nan 0.000 0.449 32 S N -1.379 114.379 115.700 0.097 0.000 2.708 32 S HA 0.252 4.722 4.470 -0.000 0.000 0.141 32 S C -0.505 174.228 174.600 0.221 0.000 1.349 32 S CA -0.735 57.542 58.200 0.128 0.000 1.206 32 S CB -0.028 63.253 63.200 0.135 0.000 1.603 32 S HN 0.051 nan 8.310 nan 0.000 0.415 33 V N 0.225 120.254 119.914 0.192 0.000 2.607 33 V HA 0.659 4.779 4.120 -0.000 0.000 0.289 33 V C -0.817 175.463 176.094 0.311 0.000 1.053 33 V CA -0.639 61.816 62.300 0.258 0.000 0.996 33 V CB -0.243 31.687 31.823 0.178 0.000 0.995 33 V HN 0.560 nan 8.190 nan 0.000 0.476 34 Y N 3.982 124.373 120.300 0.152 0.000 2.404 34 Y HA 0.513 5.063 4.550 -0.000 0.000 0.344 34 Y C 1.570 177.591 175.900 0.201 0.000 0.970 34 Y CA -0.825 57.394 58.100 0.199 0.000 1.180 34 Y CB 1.203 39.856 38.460 0.321 0.000 1.138 34 Y HN 0.665 nan 8.280 nan 0.000 0.510 35 R N 1.643 122.273 120.500 0.217 0.000 2.136 35 R HA -0.303 4.037 4.340 -0.000 0.000 0.242 35 R C 1.769 178.158 176.300 0.149 0.000 1.131 35 R CA 2.344 58.533 56.100 0.147 0.000 0.937 35 R CB -0.561 29.791 30.300 0.086 0.000 0.863 35 R HN 0.704 nan 8.270 nan 0.000 0.435 36 F N -0.024 119.914 119.950 -0.020 0.000 2.287 36 F HA -0.216 4.311 4.527 -0.000 0.000 0.301 36 F C 1.270 176.884 175.800 -0.311 0.000 1.069 36 F CA 1.498 59.368 58.000 -0.217 0.000 1.372 36 F CB 0.092 38.862 39.000 -0.383 0.000 1.056 36 F HN -0.033 nan 8.300 nan 0.000 0.523 37 F N -1.576 118.508 119.950 0.223 0.000 2.711 37 F HA 0.308 4.835 4.527 0.000 0.000 0.296 37 F C 1.988 177.819 175.800 0.051 0.000 1.096 37 F CA 0.489 58.554 58.000 0.108 0.000 1.280 37 F CB 0.063 39.156 39.000 0.155 0.000 1.060 37 F HN -0.113 nan 8.300 nan 0.000 0.608 38 G N 1.599 110.562 108.800 0.271 0.000 2.179 38 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 38 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 38 G C 0.064 175.060 174.900 0.160 0.000 0.977 38 G CA 0.137 45.335 45.100 0.163 0.000 0.641 38 G HN 0.222 nan 8.290 nan 0.000 0.533 39 L N 0.477 121.825 121.223 0.207 0.000 2.352 39 L HA 0.640 4.980 4.340 -0.000 0.000 0.269 39 L C 1.710 178.658 176.870 0.130 0.000 1.034 39 L CA -0.900 54.006 54.840 0.110 0.000 0.806 39 L CB 1.398 43.459 42.059 0.004 0.000 1.244 39 L HN 0.484 nan 8.230 nan 0.000 0.447 40 C N 0.180 119.526 119.300 0.076 0.000 2.396 40 C HA 0.368 4.828 4.460 -0.000 0.000 0.359 40 C C 1.864 176.863 174.990 0.015 0.000 1.307 40 C CA -0.709 58.372 59.018 0.104 0.000 2.392 40 C CB 0.810 28.598 27.740 0.079 0.000 2.245 40 C HN 1.022 nan 8.230 nan 0.000 0.615 41 R N 0.870 121.408 120.500 0.063 0.000 2.127 41 R HA -0.042 4.298 4.340 -0.000 0.000 0.238 41 R C 1.459 177.711 176.300 -0.080 0.000 1.134 41 R CA 2.089 58.163 56.100 -0.043 0.000 0.975 41 R CB -0.763 29.605 30.300 0.112 0.000 0.865 41 R HN 0.810 nan 8.270 nan 0.000 0.447 42 I N 0.339 120.893 120.570 -0.027 0.000 2.235 42 I HA -0.235 3.935 4.170 -0.000 0.000 0.241 42 I C 2.097 178.180 176.117 -0.055 0.000 1.085 42 I CA 1.039 62.322 61.300 -0.027 0.000 1.378 42 I CB -0.392 37.609 38.000 0.001 0.000 1.076 42 I HN 0.263 nan 8.210 nan 0.000 0.415 43 C N 0.673 119.941 119.300 -0.053 0.000 2.413 43 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 43 C C 2.745 177.651 174.990 -0.140 0.000 1.265 43 C CA 0.554 59.532 59.018 -0.067 0.000 1.752 43 C CB -1.080 26.636 27.740 -0.039 0.000 1.998 43 C HN 0.540 nan 8.230 nan 0.000 0.489 44 L N 1.678 122.770 121.223 -0.218 0.000 2.046 44 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 44 L C 2.567 179.226 176.870 -0.351 0.000 1.077 44 L CA 1.918 56.526 54.840 -0.387 0.000 0.747 44 L CB -1.016 40.714 42.059 -0.548 0.000 0.896 44 L HN 0.256 nan 8.230 nan 0.000 0.432 45 R N -0.571 119.773 120.500 -0.260 0.000 2.075 45 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 45 R C 2.121 178.316 176.300 -0.175 0.000 1.126 45 R CA 1.545 57.486 56.100 -0.265 0.000 0.963 45 R CB -0.108 30.118 30.300 -0.123 0.000 0.858 45 R HN 0.595 nan 8.270 nan 0.000 0.435 46 E N 0.496 120.665 120.200 -0.051 0.000 2.005 46 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 46 E C 2.121 178.712 176.600 -0.016 0.000 1.010 46 E CA 1.591 58.007 56.400 0.025 0.000 0.825 46 E CB -0.313 29.388 29.700 0.001 0.000 0.769 46 E HN 0.281 nan 8.360 nan 0.000 0.456 47 L N 0.950 122.125 121.223 -0.078 0.000 2.013 47 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 47 L C 2.675 179.479 176.870 -0.111 0.000 1.073 47 L CA 1.197 55.985 54.840 -0.086 0.000 0.753 47 L CB -0.658 41.329 42.059 -0.120 0.000 0.890 47 L HN 0.196 nan 8.230 nan 0.000 0.432 48 A N -0.588 122.106 122.820 -0.210 0.000 1.869 48 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 48 A C 2.149 179.642 177.584 -0.152 0.000 1.203 48 A CA 2.066 53.957 52.037 -0.242 0.000 0.638 48 A CB -1.010 17.760 19.000 -0.383 0.000 0.831 48 A HN 0.465 nan 8.150 nan 0.000 0.450 49 H N -0.251 118.783 119.070 -0.060 0.000 2.387 49 H HA -0.084 4.472 4.556 0.000 0.000 0.299 49 H C 1.940 177.252 175.328 -0.027 0.000 1.099 49 H CA 1.771 57.797 56.048 -0.036 0.000 1.315 49 H CB -0.229 29.513 29.762 -0.034 0.000 1.380 49 H HN 0.559 nan 8.280 nan 0.000 0.513 50 K N -0.445 120.008 120.400 0.088 0.000 2.283 50 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 50 K C 1.178 177.795 176.600 0.029 0.000 1.048 50 K CA 0.665 56.979 56.287 0.045 0.000 0.948 50 K CB 0.297 32.810 32.500 0.023 0.000 0.742 50 K HN 0.461 nan 8.250 nan 0.000 0.458 51 G N 1.158 109.969 108.800 0.018 0.000 2.132 51 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.234 51 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.234 51 G C 0.420 175.327 174.900 0.012 0.000 0.989 51 G CA 0.180 45.289 45.100 0.016 0.000 0.676 51 G HN 0.375 nan 8.290 nan 0.000 0.522 52 Q N -0.777 119.024 119.800 0.001 0.000 2.403 52 Q HA 0.312 4.652 4.340 -0.000 0.000 0.203 52 Q C 0.849 176.856 176.000 0.012 0.000 0.932 52 Q CA 0.301 56.107 55.803 0.005 0.000 0.945 52 Q CB 0.267 29.003 28.738 -0.003 0.000 1.045 52 Q HN 0.593 nan 8.270 nan 0.000 0.511 53 L N 3.498 124.725 121.223 0.006 0.000 2.297 53 L HA 0.350 4.690 4.340 -0.000 0.000 0.277 53 L C -2.139 174.788 176.870 0.095 0.000 1.040 53 L CA -2.004 52.868 54.840 0.054 0.000 0.867 53 L CB 0.570 42.608 42.059 -0.035 0.000 1.244 53 L HN -0.127 nan 8.230 nan 0.000 0.433 54 P HA -0.031 nan 4.420 nan 0.000 0.262 54 P C 0.955 178.324 177.300 0.115 0.000 1.182 54 P CA 1.007 64.163 63.100 0.092 0.000 0.761 54 P CB 1.196 32.944 31.700 0.080 0.000 0.795 55 G N 1.973 110.821 108.800 0.081 0.000 2.377 55 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.250 55 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.250 55 G C 0.193 175.138 174.900 0.076 0.000 1.039 55 G CA 0.270 45.415 45.100 0.074 0.000 0.625 55 G HN 0.574 nan 8.290 nan 0.000 0.526 56 V N 1.263 121.242 119.914 0.108 0.000 2.963 56 V HA 0.629 4.749 4.120 -0.000 0.000 0.306 56 V C 0.758 176.872 176.094 0.034 0.000 1.077 56 V CA 1.033 63.389 62.300 0.093 0.000 1.124 56 V CB 1.406 33.300 31.823 0.119 0.000 0.987 56 V HN 0.848 nan 8.190 nan 0.000 0.487 57 R N 1.878 122.387 120.500 0.015 0.000 2.826 57 R HA 0.365 4.705 4.340 -0.000 0.000 0.269 57 R C -1.427 174.879 176.300 0.009 0.000 1.031 57 R CA -0.962 55.145 56.100 0.010 0.000 0.900 57 R CB 1.258 31.571 30.300 0.022 0.000 1.318 57 R HN 0.571 nan 8.270 nan 0.000 0.447 58 K N 1.076 121.495 120.400 0.032 0.000 2.285 58 K HA 0.347 4.667 4.320 -0.000 0.000 0.286 58 K C -0.783 175.871 176.600 0.090 0.000 1.072 58 K CA -0.171 56.150 56.287 0.057 0.000 0.913 58 K CB 1.622 34.166 32.500 0.073 0.000 1.067 58 K HN 0.575 nan 8.250 nan 0.000 0.479 59 A N 2.456 125.353 122.820 0.128 0.000 2.409 59 A HA 0.251 4.571 4.320 -0.000 0.000 0.267 59 A C 0.063 177.878 177.584 0.385 0.000 1.127 59 A CA -0.093 52.070 52.037 0.210 0.000 0.795 59 A CB 0.459 19.578 19.000 0.199 0.000 1.061 59 A HN 0.563 nan 8.150 nan 0.000 0.502 60 S N 2.441 118.394 115.700 0.422 0.000 2.547 60 S HA 0.833 5.303 4.470 -0.000 0.000 0.281 60 S C -1.037 173.904 174.600 0.568 0.000 1.118 60 S CA -0.123 58.313 58.200 0.393 0.000 0.947 60 S CB 0.716 64.022 63.200 0.177 0.000 1.053 60 S HN 1.715 nan 8.310 nan 0.000 0.482 61 W N 0.000 121.303 121.300 0.006 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.348 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