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 2xqd_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 0.000 177.600 177.584 0.026 0.000 1.274 2 A CA 0.000 52.050 52.037 0.021 0.000 0.836 2 A CB 0.000 19.013 19.000 0.021 0.000 0.831 3 R N -1.512 119.005 120.500 0.029 0.000 2.771 3 R HA 0.131 4.471 4.340 -0.000 0.000 0.177 3 R C 1.359 177.680 176.300 0.035 0.000 0.937 3 R CA 1.047 57.167 56.100 0.034 0.000 1.536 3 R CB 0.042 30.359 30.300 0.028 0.000 1.696 3 R HN 0.521 nan 8.270 nan 0.000 0.550 4 K N 0.657 121.074 120.400 0.028 0.000 2.168 4 K HA 0.269 4.589 4.320 -0.000 0.000 0.201 4 K C 1.627 178.242 176.600 0.025 0.000 1.049 4 K CA 1.390 57.692 56.287 0.024 0.000 0.974 4 K CB 0.046 32.557 32.500 0.018 0.000 0.792 4 K HN 0.124 nan 8.250 nan 0.000 0.463 5 A N 0.730 123.566 122.820 0.026 0.000 2.067 5 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 5 A C 1.992 179.599 177.584 0.039 0.000 1.158 5 A CA 1.008 53.062 52.037 0.027 0.000 0.661 5 A CB -0.502 18.513 19.000 0.025 0.000 0.801 5 A HN 0.327 nan 8.150 nan 0.000 0.452 6 L N -0.195 121.060 121.223 0.053 0.000 2.162 6 L HA -0.037 4.303 4.340 -0.000 0.000 0.205 6 L C 2.507 179.425 176.870 0.080 0.000 1.086 6 L CA 1.112 56.005 54.840 0.087 0.000 0.778 6 L CB -0.412 41.709 42.059 0.103 0.000 0.928 6 L HN 0.623 nan 8.230 nan 0.000 0.446 7 I N -3.001 117.600 120.570 0.053 0.000 2.454 7 I HA -0.168 4.002 4.170 -0.000 0.000 0.254 7 I C 2.190 178.304 176.117 -0.004 0.000 1.156 7 I CA 1.163 62.479 61.300 0.026 0.000 1.433 7 I CB -0.404 37.609 38.000 0.022 0.000 1.082 7 I HN 0.201 nan 8.210 nan 0.000 0.432 8 E N 2.137 122.341 120.200 0.006 0.000 2.016 8 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 8 E C 2.098 178.690 176.600 -0.014 0.000 0.985 8 E CA 1.208 57.604 56.400 -0.006 0.000 0.802 8 E CB -0.409 29.293 29.700 0.003 0.000 0.762 8 E HN 0.538 nan 8.360 nan 0.000 0.448 9 K N 0.840 121.245 120.400 0.008 0.000 2.293 9 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 9 K C 1.838 178.421 176.600 -0.030 0.000 1.045 9 K CA 1.223 57.518 56.287 0.014 0.000 0.933 9 K CB -0.030 32.507 32.500 0.060 0.000 0.736 9 K HN 0.063 nan 8.250 nan 0.000 0.463 10 A N 0.811 123.577 122.820 -0.090 0.000 2.067 10 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 10 A C 1.682 179.136 177.584 -0.217 0.000 1.156 10 A CA 1.006 52.868 52.037 -0.292 0.000 0.683 10 A CB -0.074 18.688 19.000 -0.396 0.000 0.808 10 A HN 0.289 nan 8.150 nan 0.000 0.455 11 K N -0.277 120.053 120.400 -0.117 0.000 2.186 11 K HA 0.046 4.366 4.320 -0.000 0.000 0.202 11 K C 0.837 177.397 176.600 -0.067 0.000 1.052 11 K CA 0.124 56.361 56.287 -0.084 0.000 0.965 11 K CB 0.013 32.482 32.500 -0.053 0.000 0.746 11 K HN 0.352 nan 8.250 nan 0.000 0.457 12 R N 0.348 120.814 120.500 -0.056 0.000 2.944 12 R HA -0.004 4.336 4.340 -0.000 0.000 0.279 12 R C 1.075 177.347 176.300 -0.047 0.000 1.048 12 R CA 0.488 56.562 56.100 -0.042 0.000 1.196 12 R CB 0.327 30.610 30.300 -0.029 0.000 1.134 12 R HN 0.072 nan 8.270 nan 0.000 0.525 13 T N -0.202 114.328 114.554 -0.041 0.000 3.056 13 T HA 0.119 4.469 4.350 -0.000 0.000 0.241 13 T C -1.825 172.850 174.700 -0.042 0.000 1.006 13 T CA -0.316 61.760 62.100 -0.040 0.000 1.115 13 T CB -0.486 68.359 68.868 -0.039 0.000 0.939 13 T HN 0.481 nan 8.240 nan 0.000 0.462 14 P HA -0.156 nan 4.420 nan 0.000 0.276 14 P C -0.320 176.899 177.300 -0.135 0.000 1.213 14 P CA 0.774 63.819 63.100 -0.090 0.000 0.809 14 P CB 0.087 31.748 31.700 -0.064 0.000 0.737 15 K N 1.503 121.726 120.400 -0.295 0.000 4.609 15 K HA -0.226 4.094 4.320 -0.000 0.000 0.563 15 K C 0.015 176.275 176.600 -0.567 0.000 1.612 15 K CA 1.008 56.858 56.287 -0.730 0.000 1.197 15 K CB -0.961 31.070 32.500 -0.781 0.000 1.866 15 K HN 0.412 nan 8.250 nan 0.000 0.266 16 F N -0.522 119.435 119.950 0.011 0.000 1.499 16 F HA -0.330 4.197 4.527 -0.000 0.000 0.156 16 F C 1.441 177.250 175.800 0.015 0.000 0.369 16 F CA 1.076 59.083 58.000 0.012 0.000 0.512 16 F CB -0.486 38.523 39.000 0.015 0.000 1.334 16 F HN 0.651 nan 8.300 nan 0.000 0.650 17 K N -0.352 120.167 120.400 0.198 0.000 2.355 17 K HA 0.321 4.641 4.320 -0.000 0.000 0.198 17 K C 1.080 177.750 176.600 0.117 0.000 1.039 17 K CA 1.135 57.492 56.287 0.116 0.000 1.075 17 K CB -0.131 32.412 32.500 0.072 0.000 0.870 17 K HN 0.527 nan 8.250 nan 0.000 0.540 18 V N 0.946 120.942 119.914 0.137 0.000 2.720 18 V HA -0.103 4.017 4.120 -0.000 0.000 0.256 18 V C 1.640 177.800 176.094 0.110 0.000 1.082 18 V CA 1.036 63.390 62.300 0.090 0.000 1.101 18 V CB -0.995 30.854 31.823 0.042 0.000 0.693 18 V HN 0.211 nan 8.190 nan 0.000 0.479 19 R N 0.230 120.826 120.500 0.161 0.000 2.716 19 R HA 0.636 4.976 4.340 -0.000 0.000 0.202 19 R C 0.524 176.938 176.300 0.190 0.000 1.114 19 R CA 0.052 56.264 56.100 0.186 0.000 1.084 19 R CB -0.208 30.220 30.300 0.213 0.000 1.282 19 R HN 0.469 nan 8.270 nan 0.000 0.506 20 A N -0.151 122.797 122.820 0.214 0.000 2.379 20 A HA -0.175 4.145 4.320 -0.000 0.000 0.665 20 A C -0.985 176.697 177.584 0.163 0.000 0.178 20 A CA 0.822 52.906 52.037 0.079 0.000 0.125 20 A CB -1.729 17.287 19.000 0.027 0.000 3.856 20 A HN 0.672 nan 8.150 nan 0.000 0.531 21 Y N 0.067 120.378 120.300 0.019 0.000 2.644 21 Y HA 0.844 5.394 4.550 -0.000 0.000 0.338 21 Y C 0.714 176.622 175.900 0.013 0.000 1.119 21 Y CA -0.729 57.380 58.100 0.014 0.000 1.060 21 Y CB -0.016 38.452 38.460 0.012 0.000 1.294 21 Y HN 1.409 nan 8.280 nan 0.000 0.472 22 T N -0.373 114.264 114.554 0.138 0.000 2.589 22 T HA 0.417 4.767 4.350 -0.000 0.000 0.342 22 T C -0.240 174.513 174.700 0.087 0.000 1.044 22 T CA -0.032 62.110 62.100 0.070 0.000 1.020 22 T CB 0.361 69.281 68.868 0.087 0.000 1.070 22 T HN 0.951 nan 8.240 nan 0.000 0.524 23 R N -0.921 119.620 120.500 0.068 0.000 4.163 23 R HA 0.183 4.523 4.340 -0.000 0.000 0.311 23 R C -0.548 175.785 176.300 0.056 0.000 0.807 23 R CA -0.118 56.029 56.100 0.078 0.000 1.161 23 R CB -0.612 29.692 30.300 0.008 0.000 1.397 23 R HN 1.148 nan 8.270 nan 0.000 0.494 24 C N 3.607 122.952 119.300 0.074 0.000 2.133 24 C HA -0.033 4.427 4.460 -0.000 0.000 0.391 24 C C 2.000 177.022 174.990 0.054 0.000 1.507 24 C CA 0.570 59.632 59.018 0.074 0.000 1.498 24 C CB -0.412 27.372 27.740 0.073 0.000 2.583 24 C HN 0.664 nan 8.230 nan 0.000 0.570 25 V N 6.888 126.837 119.914 0.057 0.000 2.548 25 V HA -0.098 4.022 4.120 -0.000 0.000 0.249 25 V C 2.476 178.591 176.094 0.034 0.000 1.055 25 V CA 2.112 64.437 62.300 0.041 0.000 1.065 25 V CB -0.745 31.106 31.823 0.048 0.000 0.681 25 V HN 0.876 nan 8.190 nan 0.000 0.462 26 R N -0.242 120.281 120.500 0.038 0.000 2.043 26 R HA 0.019 4.359 4.340 -0.000 0.000 0.221 26 R C 1.368 177.684 176.300 0.027 0.000 1.196 26 R CA 1.346 57.463 56.100 0.028 0.000 0.949 26 R CB -0.358 29.956 30.300 0.024 0.000 0.838 26 R HN 0.632 nan 8.270 nan 0.000 0.446 27 C N -1.229 118.089 119.300 0.030 0.000 2.347 27 C HA 0.601 5.061 4.460 -0.000 0.000 0.366 27 C C 1.692 176.705 174.990 0.037 0.000 1.241 27 C CA -0.901 58.135 59.018 0.030 0.000 2.360 27 C CB 0.584 28.342 27.740 0.030 0.000 2.290 27 C HN 0.621 nan 8.230 nan 0.000 0.587 28 G N -0.119 108.704 108.800 0.039 0.000 3.124 28 G HA2 0.100 4.060 3.960 -0.000 0.000 0.212 28 G HA3 0.100 4.060 3.960 -0.000 0.000 0.212 28 G C 0.677 175.617 174.900 0.067 0.000 1.181 28 G CA -0.319 44.810 45.100 0.049 0.000 0.803 28 G HN 0.878 nan 8.290 nan 0.000 0.529 29 R N 0.072 120.608 120.500 0.059 0.000 2.500 29 R HA 0.135 4.475 4.340 -0.000 0.000 0.281 29 R C 1.419 177.770 176.300 0.086 0.000 0.953 29 R CA 0.780 56.918 56.100 0.063 0.000 1.108 29 R CB 0.513 30.846 30.300 0.056 0.000 0.901 29 R HN 0.098 nan 8.270 nan 0.000 0.410 30 A N 5.048 127.919 122.820 0.084 0.000 2.085 30 A HA 0.173 4.493 4.320 -0.000 0.000 0.208 30 A C 0.397 178.021 177.584 0.067 0.000 1.191 30 A CA 0.402 52.507 52.037 0.113 0.000 0.799 30 A CB 0.204 19.255 19.000 0.086 0.000 0.877 30 A HN 0.654 nan 8.150 nan 0.000 0.473 31 R N -0.542 119.978 120.500 0.033 0.000 2.607 31 R HA 0.496 4.836 4.340 -0.000 0.000 0.261 31 R C -0.132 176.170 176.300 0.003 0.000 1.051 31 R CA -0.066 56.039 56.100 0.008 0.000 1.110 31 R CB 0.599 30.898 30.300 -0.002 0.000 1.158 31 R HN 0.217 nan 8.270 nan 0.000 0.543 32 S N -0.225 115.454 115.700 -0.035 0.000 3.447 32 S HA -0.118 4.352 4.470 -0.000 0.000 0.371 32 S C -0.242 174.321 174.600 -0.061 0.000 0.951 32 S CA 0.677 58.832 58.200 -0.074 0.000 1.269 32 S CB -1.469 61.735 63.200 0.007 0.000 0.919 32 S HN 0.492 nan 8.310 nan 0.000 0.516 33 V N -0.532 119.326 119.914 -0.093 0.000 2.304 33 V HA 0.551 4.671 4.120 -0.000 0.000 0.278 33 V C -0.083 175.992 176.094 -0.032 0.000 1.018 33 V CA -1.083 61.223 62.300 0.009 0.000 0.814 33 V CB 0.012 31.868 31.823 0.056 0.000 1.021 33 V HN 0.320 nan 8.190 nan 0.000 0.440 34 Y N 3.637 124.023 120.300 0.143 0.000 2.569 34 Y HA 0.267 4.817 4.550 -0.000 0.000 0.332 34 Y C 1.857 177.869 175.900 0.188 0.000 1.120 34 Y CA 0.163 58.376 58.100 0.189 0.000 1.416 34 Y CB 0.576 39.224 38.460 0.314 0.000 1.210 34 Y HN 0.609 nan 8.280 nan 0.000 0.528 35 R N 1.933 122.566 120.500 0.222 0.000 2.082 35 R HA -0.232 4.108 4.340 -0.000 0.000 0.234 35 R C 1.885 178.285 176.300 0.167 0.000 1.136 35 R CA 1.950 58.141 56.100 0.151 0.000 0.935 35 R CB -0.531 29.826 30.300 0.094 0.000 0.842 35 R HN 0.739 nan 8.270 nan 0.000 0.430 36 F N 0.774 120.709 119.950 -0.026 0.000 2.063 36 F HA -0.307 4.220 4.527 -0.000 0.000 0.298 36 F C 1.778 177.422 175.800 -0.261 0.000 1.105 36 F CA 1.796 59.661 58.000 -0.224 0.000 1.215 36 F CB -0.271 38.462 39.000 -0.443 0.000 0.972 36 F HN -0.074 nan 8.300 nan 0.000 0.483 37 F N -0.600 119.599 119.950 0.416 0.000 2.317 37 F HA 0.254 4.781 4.527 -0.000 0.000 0.293 37 F C 2.225 178.109 175.800 0.139 0.000 1.085 37 F CA 0.946 59.103 58.000 0.261 0.000 1.390 37 F CB -0.888 38.234 39.000 0.203 0.000 1.077 37 F HN 0.079 nan 8.300 nan 0.000 0.517 38 G N 0.800 109.796 108.800 0.326 0.000 2.131 38 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.223 38 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.223 38 G C -0.087 174.929 174.900 0.193 0.000 0.990 38 G CA -0.017 45.199 45.100 0.192 0.000 0.671 38 G HN 0.249 nan 8.290 nan 0.000 0.521 39 L N -0.134 121.250 121.223 0.269 0.000 2.303 39 L HA 0.723 5.063 4.340 -0.000 0.000 0.266 39 L C 1.280 178.288 176.870 0.229 0.000 1.011 39 L CA -1.024 53.928 54.840 0.187 0.000 0.818 39 L CB 1.908 44.029 42.059 0.104 0.000 1.326 39 L HN 0.457 nan 8.230 nan 0.000 0.435 40 C N -0.863 118.531 119.300 0.157 0.000 2.364 40 C HA 0.425 4.885 4.460 -0.000 0.000 0.356 40 C C 1.766 176.862 174.990 0.177 0.000 1.201 40 C CA -0.873 58.248 59.018 0.172 0.000 2.227 40 C CB 1.107 28.906 27.740 0.098 0.000 2.387 40 C HN 0.993 nan 8.230 nan 0.000 0.546 41 R N 1.735 122.388 120.500 0.255 0.000 2.159 41 R HA -0.215 4.125 4.340 -0.000 0.000 0.252 41 R C 1.577 177.897 176.300 0.034 0.000 1.144 41 R CA 2.129 58.337 56.100 0.181 0.000 0.961 41 R CB -0.865 29.555 30.300 0.200 0.000 0.877 41 R HN 0.715 nan 8.270 nan 0.000 0.444 42 I N 1.808 122.401 120.570 0.037 0.000 2.039 42 I HA -0.333 3.837 4.170 -0.000 0.000 0.233 42 I C 2.788 178.887 176.117 -0.031 0.000 1.040 42 I CA 1.024 62.325 61.300 0.003 0.000 1.308 42 I CB -1.748 36.261 38.000 0.016 0.000 1.035 42 I HN 0.326 nan 8.210 nan 0.000 0.392 43 C N 0.654 119.945 119.300 -0.016 0.000 2.391 43 C HA -0.193 4.267 4.460 -0.000 0.000 0.276 43 C C 2.902 177.825 174.990 -0.112 0.000 1.217 43 C CA 0.745 59.739 59.018 -0.040 0.000 1.766 43 C CB -1.469 26.266 27.740 -0.008 0.000 2.046 43 C HN 0.593 nan 8.230 nan 0.000 0.475 44 L N 1.519 122.653 121.223 -0.149 0.000 2.043 44 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 44 L C 2.651 179.306 176.870 -0.358 0.000 1.075 44 L CA 2.234 56.873 54.840 -0.334 0.000 0.752 44 L CB -0.764 41.069 42.059 -0.375 0.000 0.891 44 L HN 0.323 nan 8.230 nan 0.000 0.432 45 R N -0.704 119.626 120.500 -0.284 0.000 2.062 45 R HA -0.152 4.188 4.340 -0.000 0.000 0.229 45 R C 2.303 178.381 176.300 -0.369 0.000 1.128 45 R CA 1.457 57.330 56.100 -0.379 0.000 0.960 45 R CB -0.321 29.812 30.300 -0.279 0.000 0.855 45 R HN 0.519 nan 8.270 nan 0.000 0.432 46 E N 0.321 120.412 120.200 -0.182 0.000 2.035 46 E HA -0.254 4.096 4.350 -0.000 0.000 0.204 46 E C 1.945 178.505 176.600 -0.067 0.000 1.025 46 E CA 2.177 58.532 56.400 -0.075 0.000 0.835 46 E CB -0.144 29.532 29.700 -0.040 0.000 0.764 46 E HN 0.327 nan 8.360 nan 0.000 0.457 47 L N -0.051 121.110 121.223 -0.103 0.000 2.017 47 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 47 L C 2.635 179.452 176.870 -0.088 0.000 1.073 47 L CA 0.984 55.775 54.840 -0.080 0.000 0.745 47 L CB -0.673 41.328 42.059 -0.096 0.000 0.894 47 L HN 0.240 nan 8.230 nan 0.000 0.432 48 A N -0.825 121.883 122.820 -0.187 0.000 2.093 48 A HA -0.262 4.058 4.320 -0.000 0.000 0.222 48 A C 1.916 179.489 177.584 -0.018 0.000 1.162 48 A CA 1.697 53.637 52.037 -0.162 0.000 0.655 48 A CB -0.771 18.064 19.000 -0.276 0.000 0.805 48 A HN 0.450 nan 8.150 nan 0.000 0.461 49 H N -0.449 118.586 119.070 -0.059 0.000 2.548 49 H HA 0.111 4.667 4.556 -0.000 0.000 0.268 49 H C 1.344 176.656 175.328 -0.026 0.000 0.975 49 H CA 1.143 57.169 56.048 -0.038 0.000 1.195 49 H CB 0.162 29.903 29.762 -0.034 0.000 1.397 49 H HN 0.626 nan 8.280 nan 0.000 0.572 50 K N -0.775 119.681 120.400 0.093 0.000 2.374 50 K HA 0.217 4.537 4.320 -0.000 0.000 0.196 50 K C 0.884 177.504 176.600 0.034 0.000 1.023 50 K CA 0.464 56.780 56.287 0.047 0.000 1.103 50 K CB 1.121 33.639 32.500 0.031 0.000 0.848 50 K HN 0.211 nan 8.250 nan 0.000 0.528 51 G N 2.362 111.184 108.800 0.037 0.000 2.147 51 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 51 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 51 G C 0.554 175.469 174.900 0.024 0.000 1.005 51 G CA 0.230 45.347 45.100 0.029 0.000 0.713 51 G HN 0.407 nan 8.290 nan 0.000 0.515 52 Q N -1.000 118.810 119.800 0.017 0.000 2.425 52 Q HA 0.279 4.619 4.340 -0.000 0.000 0.204 52 Q C 1.006 177.024 176.000 0.029 0.000 0.933 52 Q CA 0.361 56.176 55.803 0.020 0.000 0.939 52 Q CB 0.362 29.107 28.738 0.013 0.000 1.044 52 Q HN 0.594 nan 8.270 nan 0.000 0.513 53 L N 2.613 123.849 121.223 0.023 0.000 2.264 53 L HA 0.357 4.697 4.340 -0.000 0.000 0.287 53 L C -2.280 174.644 176.870 0.089 0.000 1.039 53 L CA -2.114 52.763 54.840 0.061 0.000 0.829 53 L CB 0.888 42.944 42.059 -0.004 0.000 1.211 53 L HN -0.213 nan 8.230 nan 0.000 0.427 54 P HA -0.017 nan 4.420 nan 0.000 0.260 54 P C 0.804 178.166 177.300 0.104 0.000 1.172 54 P CA 1.081 64.238 63.100 0.095 0.000 0.760 54 P CB 0.746 32.508 31.700 0.102 0.000 0.773 55 G N 2.487 111.329 108.800 0.070 0.000 3.377 55 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.304 55 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.304 55 G C -0.196 174.734 174.900 0.050 0.000 1.366 55 G CA -0.115 45.019 45.100 0.057 0.000 1.020 55 G HN 0.609 nan 8.290 nan 0.000 0.621 56 V N 1.672 121.624 119.914 0.062 0.000 3.383 56 V HA 0.073 4.193 4.120 -0.000 0.000 0.276 56 V C 0.618 176.720 176.094 0.014 0.000 1.512 56 V CA 2.533 64.854 62.300 0.035 0.000 1.498 56 V CB -0.779 31.060 31.823 0.026 0.000 0.827 56 V HN 1.380 nan 8.190 nan 0.000 0.372 57 R N 4.933 125.440 120.500 0.011 0.000 2.774 57 R HA 0.505 4.845 4.340 -0.000 0.000 0.272 57 R C -0.641 175.679 176.300 0.034 0.000 1.000 57 R CA -0.989 55.126 56.100 0.025 0.000 0.906 57 R CB 1.163 31.480 30.300 0.028 0.000 1.227 57 R HN 0.474 nan 8.270 nan 0.000 0.468 58 K N 2.490 122.924 120.400 0.056 0.000 2.430 58 K HA 0.081 4.401 4.320 -0.000 0.000 0.280 58 K C 0.479 177.135 176.600 0.092 0.000 1.063 58 K CA 0.770 57.101 56.287 0.074 0.000 1.071 58 K CB 0.942 33.490 32.500 0.080 0.000 0.899 58 K HN 0.770 nan 8.250 nan 0.000 0.473 59 A N 3.791 126.688 122.820 0.127 0.000 2.546 59 A HA -0.139 4.181 4.320 -0.000 0.000 0.190 59 A C 0.586 178.352 177.584 0.304 0.000 1.102 59 A CA 1.592 53.762 52.037 0.222 0.000 0.909 59 A CB -0.603 18.614 19.000 0.362 0.000 0.818 59 A HN 0.923 nan 8.150 nan 0.000 0.557 60 S N -3.267 112.691 115.700 0.429 0.000 3.025 60 S HA 0.061 4.531 4.470 -0.000 0.000 0.857 60 S C -0.600 174.252 174.600 0.419 0.000 0.978 60 S CA 1.418 59.758 58.200 0.233 0.000 1.339 60 S CB -1.571 61.689 63.200 0.100 0.000 0.955 60 S HN 2.324 nan 8.310 nan 0.000 0.248 61 W N 0.000 121.299 121.300 -0.001 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 -0.001 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