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 2wrq_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 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.052 52.037 0.024 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 R N -0.223 120.297 120.500 0.033 0.000 2.433 3 R HA 0.130 4.470 4.340 -0.000 0.000 0.322 3 R C 0.254 176.574 176.300 0.034 0.000 0.808 3 R CA 0.231 56.353 56.100 0.038 0.000 1.046 3 R CB -0.027 30.292 30.300 0.031 0.000 1.740 3 R HN 0.610 nan 8.270 nan 0.000 0.490 4 K N 0.867 121.285 120.400 0.030 0.000 2.878 4 K HA 0.422 4.742 4.320 -0.000 0.000 0.204 4 K C 1.588 178.204 176.600 0.026 0.000 1.093 4 K CA 1.596 57.898 56.287 0.024 0.000 1.250 4 K CB -0.638 31.873 32.500 0.019 0.000 1.692 4 K HN 0.001 nan 8.250 nan 0.000 0.470 5 A N 1.799 124.634 122.820 0.025 0.000 1.944 5 A HA -0.281 4.039 4.320 -0.000 0.000 0.222 5 A C 2.221 179.827 177.584 0.035 0.000 1.237 5 A CA 2.557 54.610 52.037 0.027 0.000 0.668 5 A CB -1.478 17.539 19.000 0.029 0.000 0.830 5 A HN 0.453 nan 8.150 nan 0.000 0.471 6 L N -0.149 121.105 121.223 0.052 0.000 2.054 6 L HA -0.342 3.998 4.340 -0.000 0.000 0.220 6 L C 2.704 179.603 176.870 0.048 0.000 1.081 6 L CA 2.298 57.187 54.840 0.083 0.000 0.780 6 L CB -1.234 40.887 42.059 0.104 0.000 0.893 6 L HN 0.763 nan 8.230 nan 0.000 0.438 7 I N -1.882 118.703 120.570 0.025 0.000 2.068 7 I HA -0.287 3.883 4.170 -0.000 0.000 0.238 7 I C 2.467 178.569 176.117 -0.025 0.000 1.046 7 I CA 1.773 63.069 61.300 -0.006 0.000 1.306 7 I CB -0.815 37.185 38.000 0.001 0.000 1.023 7 I HN 0.268 nan 8.210 nan 0.000 0.399 8 E N 1.804 121.999 120.200 -0.009 0.000 2.031 8 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 8 E C 2.091 178.682 176.600 -0.016 0.000 0.994 8 E CA 1.567 57.959 56.400 -0.013 0.000 0.800 8 E CB -0.570 29.129 29.700 -0.002 0.000 0.752 8 E HN 0.612 nan 8.360 nan 0.000 0.447 9 K N 0.653 121.056 120.400 0.005 0.000 2.640 9 K HA -0.049 4.271 4.320 -0.000 0.000 0.193 9 K C 1.266 177.866 176.600 -0.001 0.000 1.036 9 K CA 0.801 57.102 56.287 0.023 0.000 0.962 9 K CB 0.061 32.595 32.500 0.056 0.000 0.791 9 K HN 0.089 nan 8.250 nan 0.000 0.491 10 A N 0.099 122.871 122.820 -0.080 0.000 2.138 10 A HA 0.121 4.441 4.320 -0.000 0.000 0.203 10 A C 1.382 178.842 177.584 -0.208 0.000 1.286 10 A CA -0.171 51.713 52.037 -0.255 0.000 0.929 10 A CB 0.265 19.011 19.000 -0.423 0.000 0.975 10 A HN 0.229 nan 8.150 nan 0.000 0.480 11 K N 0.339 120.668 120.400 -0.117 0.000 2.243 11 K HA 0.083 4.403 4.320 -0.000 0.000 0.201 11 K C 0.273 176.840 176.600 -0.055 0.000 1.051 11 K CA 0.260 56.497 56.287 -0.082 0.000 0.970 11 K CB 0.071 32.538 32.500 -0.055 0.000 0.755 11 K HN 0.316 nan 8.250 nan 0.000 0.465 12 R N 1.067 121.543 120.500 -0.040 0.000 2.490 12 R HA 0.067 4.407 4.340 -0.000 0.000 0.280 12 R C 0.952 177.242 176.300 -0.016 0.000 1.077 12 R CA -0.127 55.960 56.100 -0.022 0.000 1.065 12 R CB 0.591 30.885 30.300 -0.010 0.000 1.003 12 R HN -0.003 nan 8.270 nan 0.000 0.470 13 T N 2.081 116.628 114.554 -0.012 0.000 2.777 13 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 13 T C -1.457 173.248 174.700 0.010 0.000 1.040 13 T CA 0.329 62.427 62.100 -0.003 0.000 1.141 13 T CB -0.809 68.054 68.868 -0.008 0.000 0.868 13 T HN 0.538 nan 8.240 nan 0.000 0.444 14 P HA -0.154 nan 4.420 nan 0.000 0.265 14 P C -0.166 177.149 177.300 0.024 0.000 1.111 14 P CA 0.863 63.966 63.100 0.005 0.000 0.748 14 P CB -0.088 31.621 31.700 0.014 0.000 0.697 15 K N 2.033 122.416 120.400 -0.028 0.000 5.074 15 K HA -0.238 4.082 4.320 -0.000 0.000 0.601 15 K C 0.080 176.717 176.600 0.062 0.000 1.794 15 K CA 0.914 57.146 56.287 -0.090 0.000 1.326 15 K CB -0.785 31.721 32.500 0.009 0.000 1.856 15 K HN 0.395 nan 8.250 nan 0.000 0.271 16 F N -0.789 119.169 119.950 0.012 0.000 2.029 16 F HA -0.354 4.173 4.527 -0.000 0.000 0.313 16 F C 1.548 177.357 175.800 0.016 0.000 0.813 16 F CA 1.464 59.472 58.000 0.014 0.000 0.939 16 F CB -0.420 38.590 39.000 0.017 0.000 3.452 16 F HN 0.702 nan 8.300 nan 0.000 0.429 17 K N -0.282 120.251 120.400 0.221 0.000 2.214 17 K HA 0.266 4.586 4.320 -0.000 0.000 0.201 17 K C 1.529 178.201 176.600 0.120 0.000 1.049 17 K CA 1.014 57.376 56.287 0.125 0.000 0.978 17 K CB -0.478 32.072 32.500 0.084 0.000 0.842 17 K HN 0.484 nan 8.250 nan 0.000 0.474 18 V N 0.655 120.642 119.914 0.122 0.000 2.495 18 V HA -0.303 3.817 4.120 -0.000 0.000 0.260 18 V C 2.039 178.180 176.094 0.080 0.000 1.097 18 V CA 1.563 63.907 62.300 0.072 0.000 1.105 18 V CB -1.205 30.633 31.823 0.026 0.000 0.678 18 V HN 0.245 nan 8.190 nan 0.000 0.469 19 R N 0.987 121.557 120.500 0.117 0.000 0.912 19 R HA 0.357 4.697 4.340 -0.000 0.000 0.066 19 R C 1.123 177.527 176.300 0.173 0.000 0.470 19 R CA 0.590 56.774 56.100 0.141 0.000 2.088 19 R CB -0.917 29.483 30.300 0.167 0.000 0.483 19 R HN 0.682 nan 8.270 nan 0.000 0.789 20 A N 0.874 123.792 122.820 0.165 0.000 1.710 20 A HA -0.195 4.125 4.320 -0.000 0.000 0.344 20 A C -0.298 177.372 177.584 0.143 0.000 0.753 20 A CA 1.032 53.117 52.037 0.079 0.000 1.569 20 A CB -1.230 17.780 19.000 0.016 0.000 0.613 20 A HN 0.503 nan 8.150 nan 0.000 0.182 21 Y N 1.332 121.641 120.300 0.015 0.000 2.771 21 Y HA 0.778 5.328 4.550 0.000 0.000 0.359 21 Y C 1.620 177.526 175.900 0.010 0.000 1.247 21 Y CA -0.288 57.818 58.100 0.009 0.000 1.324 21 Y CB -0.733 37.730 38.460 0.005 0.000 1.539 21 Y HN 0.685 nan 8.280 nan 0.000 0.698 22 T N -1.661 113.012 114.554 0.197 0.000 3.219 22 T HA 0.264 4.614 4.350 -0.000 0.000 0.197 22 T C -0.054 174.661 174.700 0.024 0.000 0.844 22 T CA 0.557 62.704 62.100 0.078 0.000 2.320 22 T CB -0.416 68.507 68.868 0.092 0.000 1.777 22 T HN 0.750 nan 8.240 nan 0.000 0.406 23 R N -0.214 120.347 120.500 0.102 0.000 1.527 23 R HA -0.120 4.220 4.340 -0.000 0.000 0.409 23 R C -0.396 175.933 176.300 0.048 0.000 1.220 23 R CA 0.422 56.568 56.100 0.076 0.000 0.785 23 R CB -2.086 28.197 30.300 -0.028 0.000 2.676 23 R HN 0.979 nan 8.270 nan 0.000 0.498 24 C N 4.635 123.975 119.300 0.067 0.000 2.348 24 C HA 0.044 4.504 4.460 -0.000 0.000 0.391 24 C C 2.220 177.238 174.990 0.046 0.000 1.463 24 C CA 0.243 59.301 59.018 0.067 0.000 1.550 24 C CB -0.531 27.249 27.740 0.067 0.000 2.539 24 C HN 0.585 nan 8.230 nan 0.000 0.588 25 V N 7.056 127.001 119.914 0.052 0.000 2.229 25 V HA -0.100 4.020 4.120 -0.000 0.000 0.243 25 V C 2.525 178.636 176.094 0.029 0.000 1.042 25 V CA 2.063 64.385 62.300 0.035 0.000 1.000 25 V CB -0.928 30.921 31.823 0.044 0.000 0.637 25 V HN 0.898 nan 8.190 nan 0.000 0.446 26 R N -0.002 120.518 120.500 0.034 0.000 2.247 26 R HA -0.100 4.240 4.340 -0.000 0.000 0.179 26 R C 1.460 177.774 176.300 0.024 0.000 0.910 26 R CA 1.363 57.478 56.100 0.025 0.000 1.095 26 R CB -0.785 29.529 30.300 0.022 0.000 0.663 26 R HN 0.691 nan 8.270 nan 0.000 0.538 27 C N 0.019 119.334 119.300 0.025 0.000 2.745 27 C HA 0.073 4.533 4.460 -0.000 0.000 0.402 27 C C 1.836 176.844 174.990 0.030 0.000 1.261 27 C CA -0.598 58.435 59.018 0.025 0.000 1.908 27 C CB -0.590 27.165 27.740 0.026 0.000 2.707 27 C HN 0.730 nan 8.230 nan 0.000 0.672 28 G N 1.182 110.000 108.800 0.030 0.000 2.956 28 G HA2 0.092 4.052 3.960 -0.000 0.000 0.207 28 G HA3 0.092 4.052 3.960 -0.000 0.000 0.207 28 G C 0.727 175.656 174.900 0.049 0.000 1.162 28 G CA -0.154 44.968 45.100 0.035 0.000 0.796 28 G HN 0.891 nan 8.290 nan 0.000 0.527 29 R N 0.082 120.611 120.500 0.049 0.000 2.679 29 R HA 0.401 4.741 4.340 -0.000 0.000 0.268 29 R C 1.085 177.431 176.300 0.077 0.000 1.044 29 R CA 0.673 56.807 56.100 0.056 0.000 1.105 29 R CB 0.888 31.219 30.300 0.051 0.000 0.989 29 R HN 0.016 nan 8.270 nan 0.000 0.447 30 A N 4.210 127.082 122.820 0.087 0.000 2.138 30 A HA 0.278 4.598 4.320 -0.000 0.000 0.203 30 A C 0.154 177.795 177.584 0.094 0.000 1.286 30 A CA 0.052 52.167 52.037 0.130 0.000 0.929 30 A CB 0.253 19.364 19.000 0.184 0.000 0.975 30 A HN 0.540 nan 8.150 nan 0.000 0.480 31 R N -0.121 120.411 120.500 0.053 0.000 2.536 31 R HA 0.523 4.863 4.340 -0.000 0.000 0.279 31 R C -0.460 175.851 176.300 0.019 0.000 1.001 31 R CA -0.155 55.960 56.100 0.024 0.000 1.027 31 R CB 0.859 31.164 30.300 0.008 0.000 1.096 31 R HN 0.204 nan 8.270 nan 0.000 0.502 32 S N 0.133 115.822 115.700 -0.018 0.000 3.578 32 S HA -0.120 4.350 4.470 -0.000 0.000 0.449 32 S C -0.507 174.067 174.600 -0.042 0.000 0.853 32 S CA 0.466 58.632 58.200 -0.057 0.000 1.348 32 S CB -0.920 62.286 63.200 0.011 0.000 0.907 32 S HN 0.498 nan 8.310 nan 0.000 0.627 33 V N 1.021 120.871 119.914 -0.106 0.000 2.531 33 V HA 0.715 4.835 4.120 -0.000 0.000 0.301 33 V C -0.526 175.511 176.094 -0.095 0.000 1.034 33 V CA -1.045 61.257 62.300 0.003 0.000 0.865 33 V CB 1.171 33.032 31.823 0.063 0.000 0.995 33 V HN 0.341 nan 8.190 nan 0.000 0.424 34 Y N 4.197 124.587 120.300 0.150 0.000 2.404 34 Y HA 0.478 5.028 4.550 -0.000 0.000 0.344 34 Y C 1.808 177.824 175.900 0.194 0.000 0.995 34 Y CA -0.529 57.691 58.100 0.200 0.000 1.201 34 Y CB 1.181 39.837 38.460 0.326 0.000 1.151 34 Y HN 0.664 nan 8.280 nan 0.000 0.517 35 R N 1.661 122.292 120.500 0.218 0.000 2.113 35 R HA -0.287 4.053 4.340 -0.000 0.000 0.244 35 R C 1.711 178.093 176.300 0.136 0.000 1.142 35 R CA 2.132 58.316 56.100 0.140 0.000 0.953 35 R CB -0.674 29.682 30.300 0.094 0.000 0.860 35 R HN 0.669 nan 8.270 nan 0.000 0.438 36 F N 0.552 120.492 119.950 -0.018 0.000 2.141 36 F HA -0.271 4.256 4.527 -0.000 0.000 0.300 36 F C 1.451 176.990 175.800 -0.436 0.000 1.079 36 F CA 1.764 59.588 58.000 -0.293 0.000 1.264 36 F CB 0.027 38.725 39.000 -0.504 0.000 1.011 36 F HN -0.073 nan 8.300 nan 0.000 0.487 37 F N -1.306 118.805 119.950 0.268 0.000 2.740 37 F HA 0.366 4.893 4.527 -0.000 0.000 0.304 37 F C 1.557 177.411 175.800 0.090 0.000 1.098 37 F CA 0.407 58.497 58.000 0.150 0.000 1.258 37 F CB -0.197 38.908 39.000 0.175 0.000 1.061 37 F HN -0.120 nan 8.300 nan 0.000 0.598 38 G N 2.304 111.278 108.800 0.289 0.000 2.326 38 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.286 38 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.286 38 G C -0.567 174.442 174.900 0.182 0.000 1.096 38 G CA 0.154 45.361 45.100 0.178 0.000 1.003 38 G HN 0.296 nan 8.290 nan 0.000 0.503 39 L N -1.508 119.856 121.223 0.236 0.000 2.630 39 L HA 0.662 5.002 4.340 -0.000 0.000 0.258 39 L C 0.946 177.945 176.870 0.216 0.000 1.072 39 L CA -1.023 53.921 54.840 0.173 0.000 0.885 39 L CB 1.960 44.087 42.059 0.114 0.000 1.502 39 L HN 0.594 nan 8.230 nan 0.000 0.406 40 C N -1.159 118.230 119.300 0.149 0.000 2.351 40 C HA 0.424 4.884 4.460 -0.000 0.000 0.359 40 C C 1.811 176.906 174.990 0.176 0.000 1.193 40 C CA -0.703 58.415 59.018 0.167 0.000 2.270 40 C CB 1.190 28.989 27.740 0.097 0.000 2.369 40 C HN 0.997 nan 8.230 nan 0.000 0.553 41 R N 0.758 121.407 120.500 0.248 0.000 2.204 41 R HA -0.185 4.155 4.340 -0.000 0.000 0.253 41 R C 1.290 177.614 176.300 0.041 0.000 1.172 41 R CA 1.964 58.191 56.100 0.212 0.000 0.994 41 R CB -0.298 30.124 30.300 0.204 0.000 0.874 41 R HN 0.803 nan 8.270 nan 0.000 0.462 42 I N 0.935 121.523 120.570 0.031 0.000 2.260 42 I HA -0.168 4.002 4.170 -0.000 0.000 0.237 42 I C 2.347 178.433 176.117 -0.051 0.000 1.075 42 I CA 0.707 61.999 61.300 -0.013 0.000 1.376 42 I CB -0.883 37.121 38.000 0.007 0.000 1.107 42 I HN 0.355 nan 8.210 nan 0.000 0.420 43 C N 0.923 120.206 119.300 -0.028 0.000 2.413 43 C HA -0.182 4.278 4.460 -0.000 0.000 0.276 43 C C 2.672 177.598 174.990 -0.106 0.000 1.248 43 C CA 0.320 59.310 59.018 -0.046 0.000 1.742 43 C CB -1.455 26.278 27.740 -0.011 0.000 2.017 43 C HN 0.555 nan 8.230 nan 0.000 0.481 44 L N 2.059 123.204 121.223 -0.129 0.000 1.963 44 L HA -0.200 4.140 4.340 -0.000 0.000 0.220 44 L C 2.650 179.323 176.870 -0.328 0.000 1.076 44 L CA 2.281 56.964 54.840 -0.262 0.000 0.772 44 L CB -1.107 40.764 42.059 -0.313 0.000 0.892 44 L HN 0.329 nan 8.230 nan 0.000 0.435 45 R N -0.806 119.498 120.500 -0.327 0.000 2.189 45 R HA -0.162 4.178 4.340 -0.000 0.000 0.223 45 R C 2.248 178.197 176.300 -0.585 0.000 1.092 45 R CA 1.260 57.055 56.100 -0.508 0.000 0.989 45 R CB -0.167 29.875 30.300 -0.430 0.000 0.876 45 R HN 0.636 nan 8.270 nan 0.000 0.457 46 E N 0.171 120.195 120.200 -0.294 0.000 2.077 46 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 46 E C 1.744 178.269 176.600 -0.125 0.000 0.989 46 E CA 1.137 57.437 56.400 -0.166 0.000 0.800 46 E CB 0.109 29.759 29.700 -0.085 0.000 0.746 46 E HN 0.362 nan 8.360 nan 0.000 0.452 47 L N -0.321 120.815 121.223 -0.146 0.000 2.084 47 L HA 0.048 4.388 4.340 -0.000 0.000 0.202 47 L C 2.545 179.365 176.870 -0.083 0.000 1.074 47 L CA 0.679 55.464 54.840 -0.091 0.000 0.757 47 L CB -0.462 41.544 42.059 -0.088 0.000 0.918 47 L HN 0.145 nan 8.230 nan 0.000 0.444 48 A N -0.513 122.208 122.820 -0.165 0.000 2.148 48 A HA -0.263 4.057 4.320 -0.000 0.000 0.222 48 A C 1.856 179.489 177.584 0.082 0.000 1.161 48 A CA 1.739 53.719 52.037 -0.095 0.000 0.662 48 A CB -0.726 18.167 19.000 -0.179 0.000 0.799 48 A HN 0.459 nan 8.150 nan 0.000 0.466 49 H N -0.614 118.423 119.070 -0.054 0.000 2.451 49 H HA 0.137 4.693 4.556 -0.000 0.000 0.294 49 H C 1.452 176.764 175.328 -0.025 0.000 1.028 49 H CA 1.025 57.051 56.048 -0.036 0.000 1.349 49 H CB -0.036 29.705 29.762 -0.035 0.000 1.444 49 H HN 0.443 nan 8.280 nan 0.000 0.538 50 K N 0.512 120.973 120.400 0.102 0.000 2.589 50 K HA 0.036 4.356 4.320 -0.000 0.000 0.192 50 K C 1.023 177.644 176.600 0.035 0.000 1.029 50 K CA 0.561 56.878 56.287 0.051 0.000 1.031 50 K CB 0.282 32.798 32.500 0.027 0.000 0.821 50 K HN 0.462 nan 8.250 nan 0.000 0.502 51 G N 1.713 110.537 108.800 0.041 0.000 2.507 51 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.240 51 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.240 51 G C 0.860 175.774 174.900 0.024 0.000 1.119 51 G CA 0.489 45.607 45.100 0.030 0.000 0.664 51 G HN 0.474 nan 8.290 nan 0.000 0.516 52 Q N 0.027 119.837 119.800 0.018 0.000 2.592 52 Q HA 0.020 4.360 4.340 -0.000 0.000 0.219 52 Q C 0.744 176.755 176.000 0.017 0.000 0.984 52 Q CA 0.607 56.419 55.803 0.015 0.000 0.911 52 Q CB -0.153 28.590 28.738 0.008 0.000 0.962 52 Q HN 0.596 nan 8.270 nan 0.000 0.532 53 L N 1.801 123.031 121.223 0.012 0.000 2.295 53 L HA 0.353 4.693 4.340 -0.000 0.000 0.281 53 L C -2.247 174.660 176.870 0.060 0.000 1.018 53 L CA -2.210 52.642 54.840 0.020 0.000 0.841 53 L CB 1.093 43.114 42.059 -0.065 0.000 1.218 53 L HN -0.227 nan 8.230 nan 0.000 0.424 54 P HA -0.059 nan 4.420 nan 0.000 0.259 54 P C 0.985 178.353 177.300 0.114 0.000 1.163 54 P CA 1.162 64.322 63.100 0.098 0.000 0.760 54 P CB 0.765 32.529 31.700 0.108 0.000 0.762 55 G N 2.693 111.542 108.800 0.081 0.000 4.328 55 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.222 55 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.222 55 G C 0.235 175.178 174.900 0.072 0.000 1.366 55 G CA 0.336 45.482 45.100 0.076 0.000 1.115 55 G HN 0.595 nan 8.290 nan 0.000 0.667 56 V N 2.315 122.286 119.914 0.095 0.000 3.036 56 V HA 0.083 4.203 4.120 -0.000 0.000 0.283 56 V C 0.932 177.053 176.094 0.045 0.000 1.064 56 V CA 1.956 64.297 62.300 0.068 0.000 1.222 56 V CB -0.542 31.306 31.823 0.041 0.000 0.785 56 V HN 0.815 nan 8.190 nan 0.000 0.433 57 R N 4.439 124.968 120.500 0.047 0.000 2.740 57 R HA 0.389 4.729 4.340 -0.000 0.000 0.282 57 R C 0.041 176.376 176.300 0.059 0.000 0.969 57 R CA -1.119 55.010 56.100 0.049 0.000 0.918 57 R CB 0.972 31.297 30.300 0.043 0.000 1.175 57 R HN 0.501 nan 8.270 nan 0.000 0.464 58 K N 2.872 123.308 120.400 0.060 0.000 2.440 58 K HA -0.055 4.265 4.320 -0.000 0.000 0.275 58 K C 0.198 176.852 176.600 0.090 0.000 1.082 58 K CA 0.724 57.051 56.287 0.067 0.000 1.135 58 K CB 0.369 32.889 32.500 0.034 0.000 0.864 58 K HN 0.767 nan 8.250 nan 0.000 0.479 59 A N 3.802 126.705 122.820 0.138 0.000 3.282 59 A HA -0.005 4.315 4.320 -0.000 0.000 0.169 59 A C -0.059 177.676 177.584 0.251 0.000 0.727 59 A CA 1.319 53.513 52.037 0.262 0.000 1.213 59 A CB -0.428 18.860 19.000 0.481 0.000 0.810 59 A HN 0.879 nan 8.150 nan 0.000 0.513 60 S N -4.145 111.740 115.700 0.308 0.000 2.824 60 S HA 0.259 4.729 4.470 -0.000 0.000 0.853 60 S C -0.794 174.088 174.600 0.471 0.000 0.868 60 S CA 0.600 58.889 58.200 0.148 0.000 1.487 60 S CB -1.338 61.914 63.200 0.087 0.000 1.068 60 S HN 2.385 nan 8.310 nan 0.000 0.222 61 W N 0.000 121.299 121.300 -0.002 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.344 57.345 -0.002 0.000 1.226 61 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535