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 2hgp_1_Q 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 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.044 52.037 0.011 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 R N 1.591 122.102 120.500 0.018 0.000 3.179 3 R HA 0.296 4.636 4.340 -0.000 0.000 0.317 3 R C 1.131 177.445 176.300 0.024 0.000 1.331 3 R CA -0.034 56.078 56.100 0.021 0.000 1.184 3 R CB -0.951 29.365 30.300 0.027 0.000 1.408 3 R HN 0.727 nan 8.270 nan 0.000 0.598 4 K N 0.471 120.883 120.400 0.019 0.000 2.044 4 K HA -0.295 4.025 4.320 -0.000 0.000 0.224 4 K C 1.476 178.090 176.600 0.022 0.000 1.056 4 K CA 2.382 58.681 56.287 0.019 0.000 0.962 4 K CB -0.243 32.266 32.500 0.014 0.000 0.730 4 K HN 0.394 nan 8.250 nan 0.000 0.453 5 A N 0.488 123.318 122.820 0.017 0.000 2.159 5 A HA -0.175 4.145 4.320 -0.000 0.000 0.222 5 A C 1.719 179.315 177.584 0.021 0.000 1.163 5 A CA 1.618 53.664 52.037 0.015 0.000 0.664 5 A CB -0.478 18.527 19.000 0.008 0.000 0.803 5 A HN 0.407 nan 8.150 nan 0.000 0.470 6 L N -0.784 120.458 121.223 0.032 0.000 2.769 6 L HA 0.284 4.624 4.340 -0.000 0.000 0.240 6 L C 0.184 177.106 176.870 0.086 0.000 1.163 6 L CA -0.228 54.641 54.840 0.048 0.000 0.962 6 L CB 0.150 42.235 42.059 0.042 0.000 1.258 6 L HN 0.278 nan 8.230 nan 0.000 0.513 7 I N 1.139 121.748 120.570 0.064 0.000 2.882 7 I HA -0.080 4.090 4.170 -0.000 0.000 0.276 7 I C 1.512 177.666 176.117 0.063 0.000 1.096 7 I CA 0.470 61.807 61.300 0.063 0.000 1.872 7 I CB -0.288 37.735 38.000 0.039 0.000 1.383 7 I HN 0.392 nan 8.210 nan 0.000 0.758 8 E N 1.233 121.486 120.200 0.089 0.000 2.447 8 E HA -0.047 4.303 4.350 -0.000 0.000 0.204 8 E C 1.840 178.511 176.600 0.117 0.000 0.977 8 E CA -0.341 56.107 56.400 0.080 0.000 0.950 8 E CB -0.049 29.690 29.700 0.064 0.000 0.975 8 E HN 0.232 nan 8.360 nan 0.000 0.496 9 K N 1.777 122.293 120.400 0.193 0.000 2.334 9 K HA -0.214 4.106 4.320 -0.000 0.000 0.204 9 K C 1.523 178.169 176.600 0.075 0.000 1.043 9 K CA 1.721 58.137 56.287 0.215 0.000 0.933 9 K CB -0.197 32.309 32.500 0.011 0.000 0.734 9 K HN 0.278 nan 8.250 nan 0.000 0.479 10 A N 0.081 122.929 122.820 0.047 0.000 2.169 10 A HA 0.049 4.369 4.320 -0.000 0.000 0.210 10 A C 1.808 179.410 177.584 0.030 0.000 1.168 10 A CA 0.187 52.238 52.037 0.024 0.000 0.813 10 A CB -0.079 18.927 19.000 0.010 0.000 0.861 10 A HN 0.189 nan 8.150 nan 0.000 0.481 11 K N -0.115 120.308 120.400 0.038 0.000 2.574 11 K HA -0.125 4.195 4.320 -0.000 0.000 0.193 11 K C 0.645 177.263 176.600 0.031 0.000 1.035 11 K CA 0.192 56.496 56.287 0.029 0.000 0.982 11 K CB -0.149 32.368 32.500 0.028 0.000 0.795 11 K HN 0.262 nan 8.250 nan 0.000 0.491 12 R N -1.464 119.061 120.500 0.042 0.000 1.468 12 R HA -0.220 4.120 4.340 -0.000 0.000 0.055 12 R C 0.485 176.811 176.300 0.044 0.000 0.949 12 R CA 2.277 58.404 56.100 0.046 0.000 0.978 12 R CB -2.715 27.604 30.300 0.031 0.000 0.540 12 R HN 0.367 nan 8.270 nan 0.000 0.404 13 T N 2.135 116.704 114.554 0.026 0.000 2.810 13 T HA -0.164 4.186 4.350 -0.000 0.000 0.413 13 T C -1.292 173.422 174.700 0.023 0.000 0.774 13 T CA 0.807 62.915 62.100 0.013 0.000 3.235 13 T CB -0.466 68.405 68.868 0.005 0.000 1.190 13 T HN 0.418 nan 8.240 nan 0.000 0.399 14 P HA -0.250 nan 4.420 nan 0.000 0.222 14 P C 0.571 177.908 177.300 0.063 0.000 1.154 14 P CA 1.465 64.603 63.100 0.063 0.000 0.874 14 P CB -0.073 31.667 31.700 0.066 0.000 0.787 15 K N -0.878 119.525 120.400 0.005 0.000 4.430 15 K HA -0.191 4.129 4.320 -0.000 0.000 0.283 15 K C -0.911 175.694 176.600 0.008 0.000 0.845 15 K CA 0.205 56.443 56.287 -0.082 0.000 0.819 15 K CB -2.199 30.260 32.500 -0.068 0.000 1.735 15 K HN 0.255 nan 8.250 nan 0.000 0.429 16 F N -0.005 119.951 119.950 0.009 0.000 2.172 16 F HA -0.213 4.314 4.527 -0.000 0.000 0.517 16 F C 1.358 177.166 175.800 0.013 0.000 1.283 16 F CA 0.344 58.350 58.000 0.009 0.000 1.659 16 F CB -0.528 38.475 39.000 0.006 0.000 2.647 16 F HN 0.530 nan 8.300 nan 0.000 0.726 17 K N 0.516 121.044 120.400 0.213 0.000 2.229 17 K HA -0.330 3.990 4.320 -0.000 0.000 0.211 17 K C 1.557 178.224 176.600 0.112 0.000 1.044 17 K CA 2.381 58.742 56.287 0.124 0.000 0.935 17 K CB -0.879 31.676 32.500 0.092 0.000 0.732 17 K HN 0.810 nan 8.250 nan 0.000 0.478 18 V N -0.780 119.203 119.914 0.114 0.000 2.807 18 V HA -0.305 3.815 4.120 -0.000 0.000 0.269 18 V C 1.824 177.963 176.094 0.074 0.000 1.157 18 V CA 2.169 64.512 62.300 0.072 0.000 1.159 18 V CB -0.740 31.106 31.823 0.038 0.000 0.737 18 V HN 0.442 nan 8.190 nan 0.000 0.506 19 R N 0.323 120.879 120.500 0.093 0.000 2.215 19 R HA 0.542 4.882 4.340 -0.000 0.000 0.190 19 R C 1.329 177.701 176.300 0.120 0.000 0.968 19 R CA 0.467 56.612 56.100 0.076 0.000 1.122 19 R CB -0.143 30.192 30.300 0.059 0.000 1.151 19 R HN 0.506 nan 8.270 nan 0.000 0.582 20 A N 2.535 125.435 122.820 0.133 0.000 2.591 20 A HA -0.003 4.317 4.320 -0.000 0.000 0.244 20 A C -0.487 177.241 177.584 0.241 0.000 1.031 20 A CA 0.701 52.846 52.037 0.180 0.000 0.767 20 A CB -0.451 18.613 19.000 0.106 0.000 0.942 20 A HN 0.364 nan 8.150 nan 0.000 0.514 21 Y N 0.507 120.812 120.300 0.008 0.000 2.536 21 Y HA 0.721 5.271 4.550 -0.000 0.000 0.347 21 Y C 0.426 176.322 175.900 -0.006 0.000 1.000 21 Y CA -1.014 57.086 58.100 0.001 0.000 1.051 21 Y CB -0.179 38.280 38.460 -0.002 0.000 1.259 21 Y HN 0.635 nan 8.280 nan 0.000 0.468 22 T N 2.960 117.406 114.554 -0.179 0.000 2.560 22 T HA 0.357 4.707 4.350 -0.000 0.000 0.354 22 T C -0.247 174.183 174.700 -0.450 0.000 1.051 22 T CA -0.101 61.851 62.100 -0.247 0.000 1.032 22 T CB 0.065 68.857 68.868 -0.127 0.000 1.057 22 T HN 0.661 nan 8.240 nan 0.000 0.529 23 R N -1.464 118.863 120.500 -0.289 0.000 3.176 23 R HA 0.219 4.559 4.340 -0.000 0.000 0.284 23 R C -1.563 174.652 176.300 -0.141 0.000 0.985 23 R CA -0.744 55.206 56.100 -0.251 0.000 0.853 23 R CB 0.393 30.493 30.300 -0.333 0.000 1.309 23 R HN 0.905 nan 8.270 nan 0.000 0.528 24 c N 1.754 120.299 118.600 -0.091 0.000 2.255 24 c HA 0.389 4.959 4.570 -0.000 0.000 0.326 24 c C 2.098 176.176 174.090 -0.021 0.000 1.258 24 c CA -0.431 55.879 56.329 -0.031 0.000 1.676 24 c CB -0.098 42.407 42.510 -0.008 0.000 2.314 24 c HN 0.660 nan 8.230 nan 0.000 0.509 25 V N 6.440 126.350 119.914 -0.007 0.000 2.392 25 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 25 V C 2.442 178.536 176.094 0.000 0.000 1.059 25 V CA 2.235 64.531 62.300 -0.006 0.000 1.051 25 V CB -0.601 31.224 31.823 0.003 0.000 0.658 25 V HN 1.008 nan 8.190 nan 0.000 0.455 26 R N -0.086 120.418 120.500 0.007 0.000 2.062 26 R HA -0.011 4.329 4.340 -0.000 0.000 0.213 26 R C 1.887 178.191 176.300 0.006 0.000 1.214 26 R CA 1.590 57.694 56.100 0.006 0.000 0.951 26 R CB -0.752 29.552 30.300 0.007 0.000 0.804 26 R HN 0.675 nan 8.270 nan 0.000 0.473 27 c N 0.838 119.443 118.600 0.009 0.000 2.269 27 c HA 0.482 5.052 4.570 -0.000 0.000 0.378 27 c C 1.506 175.600 174.090 0.008 0.000 1.319 27 c CA -0.870 55.465 56.329 0.009 0.000 1.721 27 c CB -1.348 41.169 42.510 0.011 0.000 1.998 27 c HN 0.821 nan 8.230 nan 0.000 0.582 28 G N 1.616 110.418 108.800 0.003 0.000 3.523 28 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.361 28 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.361 28 G C 0.485 175.381 174.900 -0.007 0.000 1.349 28 G CA 0.748 45.848 45.100 -0.000 0.000 1.173 28 G HN 0.939 nan 8.290 nan 0.000 0.709 29 R N 0.001 120.507 120.500 0.010 0.000 2.320 29 R HA -0.042 4.298 4.340 -0.000 0.000 0.251 29 R C 1.301 177.592 176.300 -0.015 0.000 1.070 29 R CA 0.447 56.553 56.100 0.009 0.000 1.050 29 R CB -1.019 29.284 30.300 0.005 0.000 2.797 29 R HN 1.399 nan 8.270 nan 0.000 0.479 30 A N 3.062 125.896 122.820 0.022 0.000 2.238 30 A HA -0.054 4.266 4.320 -0.000 0.000 0.208 30 A C 1.871 179.453 177.584 -0.004 0.000 1.177 30 A CA 0.606 52.644 52.037 0.001 0.000 0.804 30 A CB -0.074 19.041 19.000 0.191 0.000 0.823 30 A HN 0.640 nan 8.150 nan 0.000 0.482 31 R N 1.793 122.289 120.500 -0.007 0.000 2.340 31 R HA -0.087 4.253 4.340 -0.000 0.000 0.199 31 R C 1.031 177.286 176.300 -0.076 0.000 0.998 31 R CA 2.004 58.094 56.100 -0.018 0.000 0.874 31 R CB -0.564 29.732 30.300 -0.008 0.000 0.721 31 R HN 0.416 nan 8.270 nan 0.000 0.473 32 S N 0.693 116.327 115.700 -0.110 0.000 2.464 32 S HA 0.410 4.880 4.470 -0.000 0.000 0.313 32 S C -0.453 173.812 174.600 -0.558 0.000 1.078 32 S CA -0.508 57.559 58.200 -0.221 0.000 1.096 32 S CB 0.850 64.014 63.200 -0.061 0.000 1.032 32 S HN 0.349 nan 8.310 nan 0.000 0.498 33 V N 1.412 120.928 119.914 -0.663 0.000 2.462 33 V HA 0.425 4.545 4.120 -0.000 0.000 0.257 33 V C 0.229 175.932 176.094 -0.652 0.000 0.944 33 V CA -1.187 60.648 62.300 -0.775 0.000 0.903 33 V CB -1.993 29.639 31.823 -0.319 0.000 1.128 33 V HN 0.699 nan 8.190 nan 0.000 0.486 34 Y N 2.291 122.633 120.300 0.071 0.000 1.556 34 Y HA 0.032 4.582 4.550 -0.000 0.000 0.122 34 Y C 2.047 177.983 175.900 0.060 0.000 0.616 34 Y CA 1.576 59.728 58.100 0.085 0.000 0.473 34 Y CB -0.742 37.812 38.460 0.157 0.000 0.633 34 Y HN 0.405 nan 8.280 nan 0.000 0.797 35 R N -2.789 117.909 120.500 0.330 0.000 4.512 35 R HA 0.120 4.460 4.340 -0.000 0.000 0.113 35 R C 1.754 178.129 176.300 0.125 0.000 1.445 35 R CA 0.187 56.387 56.100 0.166 0.000 1.001 35 R CB -0.998 29.371 30.300 0.115 0.000 1.175 35 R HN 0.318 nan 8.270 nan 0.000 0.408 36 F N 1.860 121.735 119.950 -0.125 0.000 2.229 36 F HA -0.261 4.266 4.527 0.000 0.000 0.300 36 F C 0.999 176.604 175.800 -0.324 0.000 1.043 36 F CA 1.616 59.425 58.000 -0.317 0.000 1.339 36 F CB -0.088 38.569 39.000 -0.572 0.000 1.076 36 F HN 0.107 nan 8.300 nan 0.000 0.518 37 F N -0.386 119.419 119.950 -0.243 0.000 2.514 37 F HA 0.384 4.911 4.527 -0.000 0.000 0.281 37 F C 2.131 177.904 175.800 -0.044 0.000 1.060 37 F CA 0.398 58.206 58.000 -0.319 0.000 1.397 37 F CB -1.059 37.756 39.000 -0.307 0.000 1.129 37 F HN -0.099 nan 8.300 nan 0.000 0.620 38 G N 2.177 111.161 108.800 0.307 0.000 2.356 38 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.296 38 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.296 38 G C -0.315 174.669 174.900 0.139 0.000 1.022 38 G CA 0.436 45.633 45.100 0.162 0.000 0.961 38 G HN 0.292 nan 8.290 nan 0.000 0.510 39 L N -1.596 119.793 121.223 0.277 0.000 2.283 39 L HA 0.606 4.946 4.340 -0.000 0.000 0.259 39 L C 0.974 177.960 176.870 0.194 0.000 1.027 39 L CA -1.460 53.492 54.840 0.188 0.000 0.828 39 L CB 1.725 43.868 42.059 0.141 0.000 1.380 39 L HN 0.239 nan 8.230 nan 0.000 0.425 40 c N -0.167 118.491 118.600 0.096 0.000 2.605 40 c HA 0.198 4.768 4.570 -0.000 0.000 0.404 40 c C 1.870 176.060 174.090 0.167 0.000 1.284 40 c CA -0.660 55.711 56.329 0.070 0.000 2.199 40 c CB 0.324 42.854 42.510 0.033 0.000 2.647 40 c HN 0.974 nan 8.230 nan 0.000 0.604 41 R N 1.717 122.344 120.500 0.212 0.000 2.174 41 R HA -0.224 4.116 4.340 -0.000 0.000 0.253 41 R C 1.378 177.714 176.300 0.060 0.000 1.165 41 R CA 2.625 58.841 56.100 0.194 0.000 0.984 41 R CB -0.712 29.674 30.300 0.143 0.000 0.873 41 R HN 0.871 nan 8.270 nan 0.000 0.456 42 I N -0.159 120.441 120.570 0.051 0.000 2.315 42 I HA -0.101 4.069 4.170 -0.000 0.000 0.233 42 I C 2.437 178.561 176.117 0.011 0.000 1.067 42 I CA 0.686 62.001 61.300 0.024 0.000 1.376 42 I CB -1.192 36.822 38.000 0.024 0.000 1.143 42 I HN 0.203 nan 8.210 nan 0.000 0.421 43 c N 1.437 120.047 118.600 0.016 0.000 2.365 43 c HA -0.250 4.320 4.570 -0.000 0.000 0.269 43 c C 2.542 176.625 174.090 -0.012 0.000 1.131 43 c CA 0.842 57.175 56.329 0.007 0.000 1.827 43 c CB -2.209 40.309 42.510 0.013 0.000 2.131 43 c HN 0.754 nan 8.230 nan 0.000 0.450 44 L N 2.892 124.104 121.223 -0.020 0.000 1.924 44 L HA -0.210 4.130 4.340 -0.000 0.000 0.237 44 L C 3.087 179.870 176.870 -0.145 0.000 1.090 44 L CA 2.754 57.532 54.840 -0.103 0.000 0.829 44 L CB -0.791 41.207 42.059 -0.101 0.000 0.903 44 L HN 0.508 nan 8.230 nan 0.000 0.430 45 R N -0.562 119.843 120.500 -0.159 0.000 2.153 45 R HA -0.247 4.093 4.340 -0.000 0.000 0.252 45 R C 1.869 178.150 176.300 -0.031 0.000 1.158 45 R CA 2.244 58.255 56.100 -0.147 0.000 0.975 45 R CB -1.068 29.174 30.300 -0.097 0.000 0.871 45 R HN 0.665 nan 8.270 nan 0.000 0.450 46 E N 0.938 121.157 120.200 0.032 0.000 2.016 46 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 46 E C 2.213 178.858 176.600 0.075 0.000 0.985 46 E CA 1.160 57.621 56.400 0.102 0.000 0.802 46 E CB -0.097 29.629 29.700 0.044 0.000 0.762 46 E HN 0.295 nan 8.360 nan 0.000 0.448 47 L N 0.736 121.967 121.223 0.013 0.000 2.127 47 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 47 L C 2.533 179.402 176.870 -0.001 0.000 1.089 47 L CA 0.850 55.693 54.840 0.006 0.000 0.757 47 L CB -0.482 41.571 42.059 -0.010 0.000 0.899 47 L HN 0.183 nan 8.230 nan 0.000 0.434 48 A N -0.894 121.897 122.820 -0.048 0.000 1.865 48 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 48 A C 2.109 179.671 177.584 -0.038 0.000 1.191 48 A CA 1.649 53.635 52.037 -0.085 0.000 0.623 48 A CB -0.915 17.971 19.000 -0.190 0.000 0.826 48 A HN 0.414 nan 8.150 nan 0.000 0.444 49 H N 0.165 119.199 119.070 -0.060 0.000 2.272 49 H HA -0.191 4.365 4.556 -0.000 0.000 0.289 49 H C 2.093 177.404 175.328 -0.029 0.000 1.100 49 H CA 2.274 58.297 56.048 -0.042 0.000 1.209 49 H CB -0.286 29.453 29.762 -0.040 0.000 1.348 49 H HN 0.528 nan 8.280 nan 0.000 0.481 50 K N -1.075 119.403 120.400 0.131 0.000 2.015 50 K HA -0.188 4.132 4.320 -0.000 0.000 0.216 50 K C 1.640 178.266 176.600 0.044 0.000 1.052 50 K CA 1.665 57.990 56.287 0.063 0.000 0.937 50 K CB -0.172 32.348 32.500 0.033 0.000 0.719 50 K HN 0.591 nan 8.250 nan 0.000 0.446 51 G N -0.175 108.640 108.800 0.025 0.000 2.229 51 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.189 51 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.189 51 G C 0.267 175.176 174.900 0.015 0.000 1.000 51 G CA 0.019 45.128 45.100 0.014 0.000 0.663 51 G HN 0.314 nan 8.290 nan 0.000 0.493 52 Q N 0.377 120.186 119.800 0.015 0.000 2.319 52 Q HA 0.349 4.689 4.340 -0.000 0.000 0.217 52 Q C 0.307 176.317 176.000 0.016 0.000 0.924 52 Q CA 0.386 56.199 55.803 0.016 0.000 0.964 52 Q CB -0.152 28.594 28.738 0.013 0.000 1.025 52 Q HN 0.512 nan 8.270 nan 0.000 0.465 53 L N 1.442 122.674 121.223 0.016 0.000 2.408 53 L HA 0.399 4.739 4.340 -0.000 0.000 0.257 53 L C -2.238 174.661 176.870 0.048 0.000 1.053 53 L CA -2.045 52.807 54.840 0.021 0.000 0.922 53 L CB 0.408 42.460 42.059 -0.012 0.000 1.261 53 L HN -0.076 nan 8.230 nan 0.000 0.458 54 P HA -0.229 nan 4.420 nan 0.000 0.266 54 P C 1.270 178.626 177.300 0.092 0.000 1.118 54 P CA 1.605 64.752 63.100 0.078 0.000 0.749 54 P CB 0.525 32.283 31.700 0.096 0.000 0.708 55 G N 2.392 111.233 108.800 0.068 0.000 3.505 55 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.335 55 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.335 55 G C 0.299 175.240 174.900 0.069 0.000 2.094 55 G CA 1.009 46.147 45.100 0.063 0.000 2.354 55 G HN 0.758 nan 8.290 nan 0.000 0.904 56 V N 1.228 121.206 119.914 0.107 0.000 3.023 56 V HA 0.103 4.223 4.120 -0.000 0.000 0.274 56 V C 0.752 176.876 176.094 0.051 0.000 1.534 56 V CA 1.871 64.235 62.300 0.108 0.000 1.504 56 V CB -0.163 31.756 31.823 0.159 0.000 0.849 56 V HN 0.963 nan 8.190 nan 0.000 0.493 57 R N 3.477 124.001 120.500 0.041 0.000 2.771 57 R HA 0.423 4.763 4.340 -0.000 0.000 0.274 57 R C -0.243 176.062 176.300 0.009 0.000 0.987 57 R CA -1.137 54.974 56.100 0.018 0.000 0.908 57 R CB 1.348 31.664 30.300 0.026 0.000 1.213 57 R HN 0.694 nan 8.270 nan 0.000 0.468 58 K N 1.526 121.917 120.400 -0.014 0.000 2.494 58 K HA 0.068 4.388 4.320 -0.000 0.000 0.273 58 K C -0.773 175.841 176.600 0.024 0.000 0.970 58 K CA 0.570 56.844 56.287 -0.023 0.000 0.963 58 K CB 0.699 33.176 32.500 -0.038 0.000 0.913 58 K HN 0.692 nan 8.250 nan 0.000 0.502 59 A N 1.896 124.738 122.820 0.037 0.000 2.286 59 A HA 0.541 4.861 4.320 -0.000 0.000 0.286 59 A C -0.630 176.993 177.584 0.066 0.000 1.097 59 A CA -0.197 51.910 52.037 0.116 0.000 0.821 59 A CB 0.667 19.785 19.000 0.196 0.000 1.076 59 A HN 0.619 nan 8.150 nan 0.000 0.490 60 S N -0.609 115.192 115.700 0.167 0.000 2.556 60 S HA 0.651 5.121 4.470 -0.000 0.000 0.280 60 S C -1.384 173.391 174.600 0.291 0.000 1.141 60 S CA 0.092 58.339 58.200 0.077 0.000 0.883 60 S CB 1.062 64.295 63.200 0.055 0.000 1.103 60 S HN 1.972 nan 8.310 nan 0.000 0.453 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 57.345 57.345 -0.000 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