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 2uxb_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 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.062 52.037 0.043 0.000 0.836 2 A CB 0.000 19.020 19.000 0.033 0.000 0.831 3 R N 0.878 121.404 120.500 0.044 0.000 2.651 3 R HA 0.446 4.786 4.340 -0.000 0.000 0.278 3 R C 0.602 176.924 176.300 0.037 0.000 1.010 3 R CA -0.755 55.367 56.100 0.036 0.000 0.896 3 R CB 2.053 32.374 30.300 0.036 0.000 1.211 3 R HN 0.548 nan 8.270 nan 0.000 0.456 4 K N 1.397 121.814 120.400 0.027 0.000 2.442 4 K HA -0.027 4.293 4.320 -0.000 0.000 0.198 4 K C 1.018 177.632 176.600 0.024 0.000 1.042 4 K CA 1.390 57.690 56.287 0.023 0.000 0.958 4 K CB 0.136 32.646 32.500 0.017 0.000 0.766 4 K HN 0.673 nan 8.250 nan 0.000 0.474 5 A N 0.071 122.908 122.820 0.029 0.000 2.218 5 A HA 0.097 4.417 4.320 -0.000 0.000 0.209 5 A C 0.733 178.342 177.584 0.042 0.000 1.168 5 A CA 0.335 52.390 52.037 0.030 0.000 0.804 5 A CB 0.378 19.395 19.000 0.028 0.000 0.834 5 A HN 0.201 nan 8.150 nan 0.000 0.482 6 L N -0.076 121.179 121.223 0.053 0.000 3.313 6 L HA 0.381 4.721 4.340 -0.000 0.000 0.320 6 L C -0.062 176.853 176.870 0.076 0.000 1.304 6 L CA 0.487 55.377 54.840 0.082 0.000 0.920 6 L CB -0.087 42.042 42.059 0.117 0.000 1.357 6 L HN 0.312 nan 8.230 nan 0.000 0.602 7 I N 1.198 121.790 120.570 0.036 0.000 3.595 7 I HA 0.026 4.196 4.170 -0.000 0.000 0.336 7 I C 0.883 176.984 176.117 -0.028 0.000 1.402 7 I CA 0.177 61.484 61.300 0.012 0.000 1.223 7 I CB 0.069 38.076 38.000 0.012 0.000 1.455 7 I HN 0.334 nan 8.210 nan 0.000 0.456 8 E N 1.800 121.972 120.200 -0.046 0.000 2.341 8 E HA 0.154 4.504 4.350 -0.000 0.000 0.279 8 E C 0.492 176.963 176.600 -0.214 0.000 1.395 8 E CA -0.415 55.935 56.400 -0.083 0.000 1.648 8 E CB 0.448 30.126 29.700 -0.036 0.000 1.524 8 E HN 0.382 nan 8.360 nan 0.000 0.462 9 K N 1.019 121.293 120.400 -0.211 0.000 2.797 9 K HA 0.054 4.374 4.320 -0.000 0.000 0.307 9 K C 0.497 176.957 176.600 -0.232 0.000 1.072 9 K CA 0.504 56.616 56.287 -0.292 0.000 0.981 9 K CB 0.128 32.536 32.500 -0.153 0.000 1.078 9 K HN 0.323 nan 8.250 nan 0.000 0.459 10 A N 1.519 124.243 122.820 -0.160 0.000 3.004 10 A HA 0.037 4.357 4.320 -0.000 0.000 0.252 10 A C 0.310 177.854 177.584 -0.067 0.000 1.802 10 A CA 0.246 52.225 52.037 -0.097 0.000 1.424 10 A CB -0.744 18.221 19.000 -0.058 0.000 1.005 10 A HN 0.537 nan 8.150 nan 0.000 0.631 11 K N 0.752 121.108 120.400 -0.074 0.000 2.574 11 K HA -0.043 4.277 4.320 -0.000 0.000 0.193 11 K C 0.219 176.796 176.600 -0.037 0.000 1.035 11 K CA 0.008 56.265 56.287 -0.050 0.000 0.982 11 K CB -0.007 32.464 32.500 -0.049 0.000 0.795 11 K HN 0.477 nan 8.250 nan 0.000 0.491 12 R N -0.613 119.865 120.500 -0.036 0.000 3.776 12 R HA -0.110 4.230 4.340 -0.000 0.000 0.312 12 R C -0.663 175.622 176.300 -0.026 0.000 1.181 12 R CA 1.049 57.134 56.100 -0.024 0.000 0.836 12 R CB -3.531 26.757 30.300 -0.021 0.000 1.324 12 R HN 0.206 nan 8.270 nan 0.000 0.501 13 T N 0.049 114.585 114.554 -0.030 0.000 3.741 13 T HA 0.216 4.566 4.350 -0.000 0.000 0.242 13 T C -1.090 173.594 174.700 -0.027 0.000 1.042 13 T CA -0.482 61.598 62.100 -0.033 0.000 1.278 13 T CB 1.411 70.260 68.868 -0.032 0.000 0.994 13 T HN 0.087 nan 8.240 nan 0.000 0.594 14 P HA 0.173 nan 4.420 nan 0.000 0.228 14 P C 0.653 177.950 177.300 -0.005 0.000 1.166 14 P CA 0.468 63.585 63.100 0.028 0.000 0.812 14 P CB 0.567 32.313 31.700 0.077 0.000 0.857 15 K N -3.067 117.265 120.400 -0.113 0.000 3.464 15 K HA -0.128 4.192 4.320 -0.000 0.000 0.286 15 K C -0.741 175.428 176.600 -0.719 0.000 1.352 15 K CA 0.294 56.360 56.287 -0.367 0.000 0.928 15 K CB -1.267 30.997 32.500 -0.393 0.000 1.424 15 K HN 0.199 nan 8.250 nan 0.000 0.484 16 F N -1.802 118.156 119.950 0.012 0.000 4.183 16 F HA 0.308 4.835 4.527 -0.000 0.000 0.334 16 F C 1.105 176.913 175.800 0.012 0.000 1.111 16 F CA -0.381 57.627 58.000 0.014 0.000 0.867 16 F CB 0.186 39.198 39.000 0.020 0.000 1.812 16 F HN -0.156 nan 8.300 nan 0.000 0.515 17 K N -0.005 120.562 120.400 0.277 0.000 2.737 17 K HA 0.153 4.473 4.320 -0.000 0.000 0.222 17 K C 1.602 178.271 176.600 0.115 0.000 1.609 17 K CA 1.023 57.394 56.287 0.139 0.000 0.976 17 K CB -0.069 32.489 32.500 0.097 0.000 1.947 17 K HN 0.353 nan 8.250 nan 0.000 0.433 18 V N 0.853 120.816 119.914 0.082 0.000 2.311 18 V HA -0.310 3.810 4.120 -0.000 0.000 0.256 18 V C 2.069 178.215 176.094 0.086 0.000 1.077 18 V CA 2.282 64.613 62.300 0.052 0.000 1.067 18 V CB -1.032 30.788 31.823 -0.004 0.000 0.659 18 V HN 0.360 nan 8.190 nan 0.000 0.451 19 R N 1.219 121.790 120.500 0.118 0.000 2.276 19 R HA 0.003 4.343 4.340 -0.000 0.000 0.243 19 R C 1.133 177.566 176.300 0.222 0.000 1.161 19 R CA 0.882 57.085 56.100 0.172 0.000 1.007 19 R CB -0.482 29.971 30.300 0.256 0.000 0.867 19 R HN 0.736 nan 8.270 nan 0.000 0.472 20 A N 0.921 123.835 122.820 0.158 0.000 2.302 20 A HA 0.269 4.589 4.320 -0.000 0.000 0.295 20 A C -0.433 177.240 177.584 0.148 0.000 1.235 20 A CA -0.616 51.481 52.037 0.099 0.000 0.876 20 A CB -0.012 19.006 19.000 0.029 0.000 1.133 20 A HN 0.256 nan 8.150 nan 0.000 0.533 21 Y N 0.683 121.004 120.300 0.035 0.000 2.518 21 Y HA 0.720 5.270 4.550 -0.000 0.000 0.332 21 Y C 1.174 177.094 175.900 0.034 0.000 1.276 21 Y CA -0.370 57.750 58.100 0.032 0.000 1.418 21 Y CB -0.285 38.194 38.460 0.031 0.000 1.527 21 Y HN 0.422 nan 8.280 nan 0.000 0.549 22 T N -1.247 113.446 114.554 0.231 0.000 3.065 22 T HA 0.236 4.586 4.350 -0.000 0.000 0.234 22 T C -0.393 174.375 174.700 0.113 0.000 1.017 22 T CA 0.234 62.408 62.100 0.123 0.000 1.292 22 T CB -0.287 68.659 68.868 0.130 0.000 1.005 22 T HN 0.525 nan 8.240 nan 0.000 0.423 23 R N -0.063 120.541 120.500 0.173 0.000 1.200 23 R HA -0.125 4.215 4.340 -0.000 0.000 0.419 23 R C -0.319 176.039 176.300 0.096 0.000 1.345 23 R CA -0.335 55.852 56.100 0.144 0.000 1.193 23 R CB -1.389 28.994 30.300 0.139 0.000 3.456 23 R HN 0.656 nan 8.270 nan 0.000 0.497 24 C N 3.352 122.704 119.300 0.087 0.000 2.657 24 C HA 0.112 4.572 4.460 -0.000 0.000 0.420 24 C C 2.354 177.376 174.990 0.054 0.000 1.323 24 C CA 0.362 59.422 59.018 0.071 0.000 1.894 24 C CB 0.686 28.457 27.740 0.051 0.000 2.681 24 C HN 0.664 nan 8.230 nan 0.000 0.613 25 V N 5.067 125.011 119.914 0.050 0.000 2.490 25 V HA -0.035 4.085 4.120 -0.000 0.000 0.250 25 V C 1.785 177.896 176.094 0.028 0.000 1.061 25 V CA 2.025 64.347 62.300 0.037 0.000 1.064 25 V CB -0.545 31.302 31.823 0.040 0.000 0.670 25 V HN 0.864 nan 8.190 nan 0.000 0.461 26 R N -1.096 119.418 120.500 0.024 0.000 3.463 26 R HA 0.386 4.726 4.340 -0.000 0.000 0.303 26 R C 0.397 176.706 176.300 0.015 0.000 1.370 26 R CA 0.642 56.751 56.100 0.015 0.000 1.524 26 R CB 0.272 30.576 30.300 0.006 0.000 1.389 26 R HN 0.767 nan 8.270 nan 0.000 0.640 27 C N -2.312 117.001 119.300 0.022 0.000 6.251 27 C HA 0.066 4.526 4.460 -0.000 0.000 0.194 27 C C 0.753 175.766 174.990 0.038 0.000 0.853 27 C CA 0.124 59.156 59.018 0.025 0.000 1.875 27 C CB -1.195 26.557 27.740 0.019 0.000 1.751 27 C HN 0.879 nan 8.230 nan 0.000 0.521 28 G N 2.797 111.626 108.800 0.048 0.000 3.284 28 G HA2 0.301 4.261 3.960 -0.000 0.000 0.665 28 G HA3 0.301 4.261 3.960 -0.000 0.000 0.665 28 G C -0.551 174.398 174.900 0.081 0.000 0.894 28 G CA 0.671 45.813 45.100 0.071 0.000 0.838 28 G HN 2.532 nan 8.290 nan 0.000 0.501 29 R N 0.670 121.231 120.500 0.102 0.000 4.264 29 R HA 0.561 4.901 4.340 -0.000 0.000 0.269 29 R C 0.500 176.860 176.300 0.099 0.000 1.051 29 R CA -0.076 56.077 56.100 0.088 0.000 1.332 29 R CB 0.150 30.483 30.300 0.054 0.000 1.251 29 R HN 1.666 nan 8.270 nan 0.000 0.538 30 A N 2.599 125.474 122.820 0.092 0.000 2.292 30 A HA -0.053 4.267 4.320 -0.000 0.000 0.205 30 A C 0.587 178.204 177.584 0.056 0.000 1.243 30 A CA 0.741 52.828 52.037 0.083 0.000 0.783 30 A CB -0.323 18.654 19.000 -0.038 0.000 0.760 30 A HN 0.604 nan 8.150 nan 0.000 0.498 31 R N -0.349 120.183 120.500 0.054 0.000 2.460 31 R HA 0.359 4.699 4.340 -0.000 0.000 0.303 31 R C 0.995 177.339 176.300 0.073 0.000 0.968 31 R CA 0.668 56.798 56.100 0.050 0.000 0.889 31 R CB 0.810 31.129 30.300 0.031 0.000 1.123 31 R HN 0.613 nan 8.270 nan 0.000 0.455 32 S N 0.355 116.108 115.700 0.088 0.000 3.364 32 S HA -0.212 4.258 4.470 -0.000 0.000 0.361 32 S C 0.702 175.413 174.600 0.184 0.000 1.107 32 S CA 0.896 59.172 58.200 0.128 0.000 1.029 32 S CB -2.980 60.275 63.200 0.093 0.000 0.912 32 S HN 0.530 nan 8.310 nan 0.000 0.513 33 V N -3.096 116.927 119.914 0.183 0.000 4.045 33 V HA 0.636 4.756 4.120 -0.000 0.000 0.265 33 V C 0.708 177.071 176.094 0.448 0.000 0.889 33 V CA 0.229 62.662 62.300 0.223 0.000 0.887 33 V CB -0.444 31.484 31.823 0.176 0.000 1.193 33 V HN 0.660 nan 8.190 nan 0.000 0.406 34 Y N -2.276 118.085 120.300 0.101 0.000 2.895 34 Y HA 0.599 5.149 4.550 -0.000 0.000 0.339 34 Y C 0.821 176.797 175.900 0.127 0.000 1.363 34 Y CA -0.730 57.448 58.100 0.130 0.000 1.085 34 Y CB 1.456 40.032 38.460 0.193 0.000 1.500 34 Y HN 0.462 nan 8.280 nan 0.000 0.442 35 R N -0.741 119.897 120.500 0.230 0.000 3.275 35 R HA 0.097 4.437 4.340 -0.000 0.000 0.154 35 R C 1.524 177.916 176.300 0.153 0.000 0.843 35 R CA 0.264 56.446 56.100 0.137 0.000 1.027 35 R CB -0.304 30.016 30.300 0.033 0.000 1.423 35 R HN 0.465 nan 8.270 nan 0.000 0.530 36 F N 1.118 121.035 119.950 -0.055 0.000 2.225 36 F HA -0.153 4.373 4.527 -0.000 0.000 0.302 36 F C 1.151 176.796 175.800 -0.259 0.000 1.068 36 F CA 1.686 59.558 58.000 -0.213 0.000 1.327 36 F CB 0.047 38.823 39.000 -0.373 0.000 1.043 36 F HN -0.002 nan 8.300 nan 0.000 0.506 37 F N -0.901 119.311 119.950 0.437 0.000 2.727 37 F HA 0.313 4.840 4.527 -0.000 0.000 0.302 37 F C 1.671 177.577 175.800 0.176 0.000 1.107 37 F CA 0.233 58.410 58.000 0.294 0.000 1.277 37 F CB -0.126 39.021 39.000 0.244 0.000 1.079 37 F HN -0.111 nan 8.300 nan 0.000 0.594 38 G N 2.701 111.709 108.800 0.347 0.000 2.372 38 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.297 38 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.297 38 G C -0.403 174.621 174.900 0.207 0.000 1.005 38 G CA 0.549 45.782 45.100 0.221 0.000 1.173 38 G HN 0.337 nan 8.290 nan 0.000 0.511 39 L N -1.344 120.023 121.223 0.240 0.000 2.834 39 L HA 0.813 5.153 4.340 -0.000 0.000 0.236 39 L C 0.982 177.910 176.870 0.096 0.000 1.457 39 L CA -0.635 54.277 54.840 0.120 0.000 1.512 39 L CB 1.090 43.169 42.059 0.034 0.000 1.761 39 L HN 0.693 nan 8.230 nan 0.000 0.515 40 C N -1.443 117.846 119.300 -0.019 0.000 3.044 40 C HA 0.467 4.927 4.460 -0.000 0.000 0.315 40 C C 1.440 176.322 174.990 -0.181 0.000 1.320 40 C CA -0.689 58.313 59.018 -0.027 0.000 1.582 40 C CB 1.790 29.528 27.740 -0.004 0.000 2.039 40 C HN 0.845 nan 8.230 nan 0.000 0.466 41 R N 0.883 121.306 120.500 -0.128 0.000 2.159 41 R HA -0.073 4.267 4.340 -0.000 0.000 0.237 41 R C 1.510 177.710 176.300 -0.168 0.000 1.131 41 R CA 2.106 58.097 56.100 -0.182 0.000 0.982 41 R CB -0.314 29.964 30.300 -0.037 0.000 0.868 41 R HN 0.867 nan 8.270 nan 0.000 0.453 42 I N -0.070 120.432 120.570 -0.113 0.000 2.729 42 I HA -0.097 4.073 4.170 -0.000 0.000 0.256 42 I C 1.715 177.762 176.117 -0.117 0.000 1.115 42 I CA 0.441 61.687 61.300 -0.090 0.000 1.446 42 I CB 0.015 37.990 38.000 -0.041 0.000 1.176 42 I HN 0.279 nan 8.210 nan 0.000 0.446 43 C N 1.105 120.338 119.300 -0.111 0.000 2.391 43 C HA -0.212 4.248 4.460 -0.000 0.000 0.276 43 C C 2.629 177.499 174.990 -0.200 0.000 1.217 43 C CA 1.168 60.117 59.018 -0.116 0.000 1.766 43 C CB -1.401 26.288 27.740 -0.085 0.000 2.046 43 C HN 0.673 nan 8.230 nan 0.000 0.475 44 L N 1.946 122.995 121.223 -0.290 0.000 1.963 44 L HA -0.209 4.131 4.340 -0.000 0.000 0.220 44 L C 2.651 179.267 176.870 -0.423 0.000 1.076 44 L CA 2.451 57.021 54.840 -0.450 0.000 0.772 44 L CB -1.142 40.577 42.059 -0.568 0.000 0.892 44 L HN 0.349 nan 8.230 nan 0.000 0.435 45 R N -0.580 119.705 120.500 -0.357 0.000 2.136 45 R HA -0.255 4.085 4.340 -0.000 0.000 0.242 45 R C 2.068 178.006 176.300 -0.603 0.000 1.131 45 R CA 2.223 58.072 56.100 -0.417 0.000 0.937 45 R CB -0.478 29.716 30.300 -0.177 0.000 0.863 45 R HN 0.593 nan 8.270 nan 0.000 0.435 46 E N 0.785 120.858 120.200 -0.212 0.000 2.094 46 E HA -0.277 4.073 4.350 -0.000 0.000 0.232 46 E C 2.029 178.588 176.600 -0.068 0.000 1.055 46 E CA 2.261 58.657 56.400 -0.006 0.000 0.923 46 E CB -0.777 28.909 29.700 -0.024 0.000 0.815 46 E HN 0.526 nan 8.360 nan 0.000 0.502 47 L N 0.271 121.411 121.223 -0.139 0.000 2.549 47 L HA -0.000 4.340 4.340 -0.000 0.000 0.229 47 L C 2.451 179.214 176.870 -0.179 0.000 1.158 47 L CA 0.535 55.306 54.840 -0.115 0.000 0.842 47 L CB -0.737 41.251 42.059 -0.119 0.000 0.952 47 L HN 0.058 nan 8.230 nan 0.000 0.452 48 A N 1.320 123.930 122.820 -0.350 0.000 1.832 48 A HA -0.209 4.111 4.320 -0.000 0.000 0.214 48 A C 1.926 179.382 177.584 -0.213 0.000 1.200 48 A CA 1.837 53.657 52.037 -0.363 0.000 0.610 48 A CB -0.847 17.848 19.000 -0.508 0.000 0.842 48 A HN 0.650 nan 8.150 nan 0.000 0.444 49 H N -1.373 117.661 119.070 -0.060 0.000 2.536 49 H HA 0.374 4.930 4.556 -0.000 0.000 0.276 49 H C 1.083 176.393 175.328 -0.030 0.000 1.019 49 H CA 0.789 56.816 56.048 -0.036 0.000 1.159 49 H CB -0.236 29.508 29.762 -0.031 0.000 1.373 49 H HN 0.536 nan 8.280 nan 0.000 0.584 50 K N 0.333 120.839 120.400 0.177 0.000 2.354 50 K HA 0.168 4.488 4.320 -0.000 0.000 0.194 50 K C 1.113 177.740 176.600 0.045 0.000 1.038 50 K CA 0.495 56.845 56.287 0.105 0.000 1.052 50 K CB 0.239 32.793 32.500 0.089 0.000 0.861 50 K HN 0.477 nan 8.250 nan 0.000 0.535 51 G N 1.083 109.900 108.800 0.028 0.000 2.241 51 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.244 51 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.244 51 G C 0.619 175.527 174.900 0.012 0.000 0.998 51 G CA 0.404 45.515 45.100 0.019 0.000 0.621 51 G HN 0.439 nan 8.290 nan 0.000 0.519 52 Q N -0.228 119.573 119.800 0.002 0.000 2.541 52 Q HA 0.253 4.593 4.340 -0.000 0.000 0.215 52 Q C 0.589 176.594 176.000 0.008 0.000 0.977 52 Q CA 0.502 56.307 55.803 0.003 0.000 0.934 52 Q CB 0.060 28.794 28.738 -0.005 0.000 0.988 52 Q HN 0.556 nan 8.270 nan 0.000 0.521 53 L N 1.617 122.840 121.223 0.000 0.000 2.342 53 L HA 0.418 4.758 4.340 -0.000 0.000 0.276 53 L C -2.405 174.519 176.870 0.090 0.000 0.997 53 L CA -2.225 52.641 54.840 0.044 0.000 0.838 53 L CB 1.437 43.454 42.059 -0.070 0.000 1.224 53 L HN -0.213 nan 8.230 nan 0.000 0.416 54 P HA 0.098 nan 4.420 nan 0.000 0.265 54 P C 0.923 178.299 177.300 0.128 0.000 1.193 54 P CA 0.716 63.883 63.100 0.113 0.000 0.765 54 P CB 1.006 32.775 31.700 0.115 0.000 0.823 55 G N 1.624 110.475 108.800 0.084 0.000 2.609 55 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.235 55 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.235 55 G C 0.252 175.189 174.900 0.061 0.000 1.177 55 G CA 0.251 45.393 45.100 0.069 0.000 0.707 55 G HN 0.580 nan 8.290 nan 0.000 0.513 56 V N 2.269 122.239 119.914 0.094 0.000 2.678 56 V HA 0.345 4.465 4.120 -0.000 0.000 0.304 56 V C 0.821 176.931 176.094 0.027 0.000 1.086 56 V CA 1.767 64.109 62.300 0.070 0.000 1.246 56 V CB 0.740 32.584 31.823 0.035 0.000 0.861 56 V HN 0.890 nan 8.190 nan 0.000 0.491 57 R N 4.023 124.535 120.500 0.021 0.000 2.810 57 R HA 0.452 4.792 4.340 -0.000 0.000 0.266 57 R C -1.055 175.264 176.300 0.031 0.000 1.061 57 R CA -1.081 55.033 56.100 0.023 0.000 0.943 57 R CB 1.268 31.584 30.300 0.026 0.000 1.237 57 R HN 0.460 nan 8.270 nan 0.000 0.459 58 K N 1.321 121.748 120.400 0.045 0.000 2.273 58 K HA 0.310 4.630 4.320 -0.000 0.000 0.287 58 K C -0.922 175.733 176.600 0.091 0.000 1.089 58 K CA -0.144 56.181 56.287 0.063 0.000 0.909 58 K CB 1.331 33.869 32.500 0.062 0.000 1.123 58 K HN 0.601 nan 8.250 nan 0.000 0.473 59 A N 2.744 125.638 122.820 0.124 0.000 2.354 59 A HA 0.384 4.704 4.320 -0.000 0.000 0.281 59 A C -0.064 177.725 177.584 0.342 0.000 1.174 59 A CA -0.277 51.884 52.037 0.206 0.000 0.828 59 A CB 0.092 19.212 19.000 0.200 0.000 1.099 59 A HN 0.668 nan 8.150 nan 0.000 0.516 60 S N 1.569 117.511 115.700 0.403 0.000 2.546 60 S HA 0.805 5.275 4.470 -0.000 0.000 0.272 60 S C -0.839 174.059 174.600 0.498 0.000 1.140 60 S CA -0.551 57.858 58.200 0.348 0.000 0.920 60 S CB 0.527 63.813 63.200 0.143 0.000 1.083 60 S HN 1.778 nan 8.310 nan 0.000 0.476 61 W N 0.000 121.303 121.300 0.005 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 0.004 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535