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 1xak_1_A DATA FIRST_RESID -1 DATA SEQUENCE CXELYHYQEc VRGTTVILKE PcPSGTYEGN SPFHPLADNK FALTcTSTHF DATA SEQUENCE AFAcADGTRH TYQLRARSV 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 -1 C HA 0.000 nan 4.460 nan 0.000 0.000 -1 C C 0.000 174.916 174.990 -0.124 0.000 0.000 -1 C CA 0.000 58.977 59.018 -0.068 0.000 0.000 -1 C CB 0.000 27.718 27.740 -0.037 0.000 0.000 2 L N 2.659 123.574 121.223 -0.512 0.000 2.365 2 L HA 0.564 4.907 4.340 0.006 0.000 0.273 2 L C -0.967 175.603 176.870 -0.500 0.000 1.000 2 L CA -1.000 53.583 54.840 -0.429 0.000 0.819 2 L CB 1.226 43.029 42.059 -0.427 0.000 1.284 2 L HN 0.425 nan 8.230 nan 0.000 0.418 3 Y N 0.431 120.656 120.300 -0.125 0.000 2.377 3 Y HA 0.503 5.058 4.550 0.009 0.000 0.339 3 Y C -0.290 175.493 175.900 -0.195 0.000 1.011 3 Y CA -0.648 57.417 58.100 -0.059 0.000 1.093 3 Y CB 1.538 39.978 38.460 -0.033 0.000 1.201 3 Y HN 0.446 nan 8.280 nan 0.000 0.455 4 H N 1.241 120.244 119.070 -0.112 0.000 2.622 4 H HA 0.478 5.038 4.556 0.005 0.000 0.363 4 H C -1.721 173.606 175.328 -0.001 0.000 1.151 4 H CA -1.179 54.755 56.048 -0.189 0.000 1.184 4 H CB 1.823 31.160 29.762 -0.709 0.000 1.643 4 H HN 0.628 nan 8.280 nan 0.000 0.531 5 Y N 1.945 122.271 120.300 0.042 0.000 2.441 5 Y HA 0.380 4.932 4.550 0.004 0.000 0.334 5 Y C -1.609 174.327 175.900 0.061 0.000 1.061 5 Y CA -0.577 57.542 58.100 0.032 0.000 1.032 5 Y CB 1.698 40.163 38.460 0.009 0.000 1.266 5 Y HN 0.814 nan 8.280 nan 0.000 0.441 6 Q N 3.389 122.991 119.800 -0.329 0.000 2.472 6 Q HA 0.529 4.872 4.340 0.006 0.000 0.281 6 Q C -1.992 173.836 176.000 -0.287 0.000 0.997 6 Q CA -1.110 54.608 55.803 -0.142 0.000 0.828 6 Q CB 2.539 31.297 28.738 0.034 0.000 1.443 6 Q HN 0.698 nan 8.270 nan 0.000 0.390 7 E N 0.635 120.766 120.200 -0.115 0.000 2.222 7 E HA 0.703 5.057 4.350 0.006 0.000 0.272 7 E C -0.669 175.915 176.600 -0.026 0.000 0.982 7 E CA -0.701 55.650 56.400 -0.082 0.000 0.842 7 E CB 1.765 31.469 29.700 0.006 0.000 1.144 7 E HN 0.795 nan 8.360 nan 0.000 0.397 8 c N -1.424 117.166 118.600 -0.017 0.000 3.288 8 c HA 0.584 5.157 4.570 0.006 0.000 0.318 8 c C -0.369 173.723 174.090 0.004 0.000 1.356 8 c CA -1.103 55.225 56.329 -0.002 0.000 1.359 8 c CB 0.059 42.570 42.510 0.001 0.000 1.688 8 c HN 0.485 nan 8.230 nan 0.000 0.467 9 V N 2.624 122.541 119.914 0.004 0.000 2.455 9 V HA 0.324 4.447 4.120 0.006 0.000 0.273 9 V C 0.983 177.081 176.094 0.007 0.000 1.045 9 V CA 0.154 62.458 62.300 0.006 0.000 0.976 9 V CB 0.665 32.490 31.823 0.004 0.000 0.993 9 V HN 0.946 nan 8.190 nan 0.000 0.475 10 R N 3.477 123.984 120.500 0.012 0.000 2.638 10 R HA 0.241 4.584 4.340 0.006 0.000 0.268 10 R C 1.397 177.703 176.300 0.009 0.000 1.006 10 R CA 1.255 57.364 56.100 0.015 0.000 1.088 10 R CB 0.003 30.314 30.300 0.019 0.000 0.950 10 R HN 1.093 nan 8.270 nan 0.000 0.419 11 G N 1.995 110.801 108.800 0.010 0.000 2.320 11 G HA2 -0.364 3.600 3.960 0.006 0.000 0.242 11 G HA3 -0.364 3.600 3.960 0.006 0.000 0.242 11 G C 0.292 175.188 174.900 -0.006 0.000 1.033 11 G CA 0.590 45.692 45.100 0.003 0.000 0.620 11 G HN 0.887 nan 8.290 nan 0.000 0.517 12 T N -0.748 113.801 114.554 -0.008 0.000 2.788 12 T HA 0.554 4.908 4.350 0.006 0.000 0.287 12 T C 0.296 174.980 174.700 -0.027 0.000 1.007 12 T CA 0.717 62.806 62.100 -0.019 0.000 1.005 12 T CB 1.545 70.403 68.868 -0.017 0.000 1.012 12 T HN 0.405 nan 8.240 nan 0.000 0.530 13 T N 1.567 116.096 114.554 -0.042 0.000 2.799 13 T HA 0.521 4.874 4.350 0.006 0.000 0.286 13 T C -0.262 174.397 174.700 -0.069 0.000 0.973 13 T CA -0.609 61.454 62.100 -0.061 0.000 1.035 13 T CB 0.915 69.735 68.868 -0.081 0.000 0.932 13 T HN 0.566 nan 8.240 nan 0.000 0.469 14 V N 5.007 124.872 119.914 -0.082 0.000 2.483 14 V HA 0.462 4.585 4.120 0.006 0.000 0.295 14 V C -0.296 175.689 176.094 -0.183 0.000 1.035 14 V CA -0.943 61.296 62.300 -0.101 0.000 0.896 14 V CB 1.512 33.294 31.823 -0.068 0.000 0.986 14 V HN 0.704 nan 8.190 nan 0.000 0.447 15 I N 6.058 126.516 120.570 -0.187 0.000 2.362 15 I HA 0.537 4.710 4.170 0.006 0.000 0.289 15 I C -0.261 175.671 176.117 -0.308 0.000 0.994 15 I CA -0.324 60.820 61.300 -0.260 0.000 1.158 15 I CB 1.258 39.157 38.000 -0.168 0.000 1.315 15 I HN 0.408 nan 8.210 nan 0.000 0.451 16 L N 4.493 125.370 121.223 -0.577 0.000 2.323 16 L HA 0.546 4.889 4.340 0.006 0.000 0.265 16 L C -0.173 176.480 176.870 -0.362 0.000 1.012 16 L CA -1.125 53.406 54.840 -0.515 0.000 0.820 16 L CB 2.301 43.917 42.059 -0.737 0.000 1.334 16 L HN 0.382 nan 8.230 nan 0.000 0.427 17 K N 1.240 121.609 120.400 -0.053 0.000 2.172 17 K HA 0.249 4.573 4.320 0.006 0.000 0.276 17 K C -0.505 176.212 176.600 0.195 0.000 1.013 17 K CA -0.222 56.106 56.287 0.069 0.000 0.913 17 K CB 0.906 33.434 32.500 0.048 0.000 1.055 17 K HN 0.383 nan 8.250 nan 0.000 0.461 18 E N 5.181 125.479 120.200 0.163 0.000 2.414 18 E HA -0.015 4.339 4.350 0.006 0.000 0.263 18 E C -1.598 174.858 176.600 -0.241 0.000 1.000 18 E CA -1.372 54.944 56.400 -0.140 0.000 0.914 18 E CB 0.517 30.131 29.700 -0.142 0.000 0.948 18 E HN 0.539 nan 8.360 nan 0.000 0.444 19 P HA -0.067 nan 4.420 nan 0.000 0.229 19 P C 0.209 177.318 177.300 -0.319 0.000 1.160 19 P CA 0.590 63.434 63.100 -0.427 0.000 0.777 19 P CB -0.032 31.132 31.700 -0.892 0.000 0.814 20 c N -2.916 115.516 118.600 -0.281 0.000 3.284 20 c HA 0.609 5.183 4.570 0.006 0.000 0.338 20 c C -3.025 171.014 174.090 -0.085 0.000 1.237 20 c CA -2.520 53.735 56.329 -0.123 0.000 1.276 20 c CB 1.203 43.674 42.510 -0.065 0.000 1.601 20 c HN -0.001 nan 8.230 nan 0.000 0.494 21 P HA 0.215 nan 4.420 nan 0.000 0.271 21 P C 0.541 177.842 177.300 0.003 0.000 1.216 21 P CA 1.477 64.573 63.100 -0.008 0.000 0.776 21 P CB 1.107 32.810 31.700 0.004 0.000 0.881 22 S N 0.364 116.073 115.700 0.015 0.000 3.410 22 S HA -0.155 4.319 4.470 0.006 0.000 0.369 22 S C 0.615 175.229 174.600 0.023 0.000 0.961 22 S CA 0.411 58.624 58.200 0.021 0.000 1.248 22 S CB -2.369 60.841 63.200 0.018 0.000 0.914 22 S HN 0.922 nan 8.310 nan 0.000 0.497 23 G N 0.870 109.694 108.800 0.040 0.000 2.504 23 G HA2 0.609 4.573 3.960 0.006 0.000 0.288 23 G HA3 0.609 4.573 3.960 0.006 0.000 0.288 23 G C 0.099 175.047 174.900 0.081 0.000 1.182 23 G CA -0.176 44.976 45.100 0.087 0.000 0.894 23 G HN 1.282 nan 8.290 nan 0.000 0.521 24 T N -1.917 112.671 114.554 0.057 0.000 2.837 24 T HA 0.509 4.863 4.350 0.006 0.000 0.285 24 T C -0.751 173.870 174.700 -0.131 0.000 0.984 24 T CA -0.553 61.516 62.100 -0.051 0.000 1.049 24 T CB 1.325 70.162 68.868 -0.051 0.000 0.947 24 T HN 0.508 nan 8.240 nan 0.000 0.472 25 Y N 1.232 121.219 120.300 -0.521 0.000 2.446 25 Y HA 0.661 5.215 4.550 0.005 0.000 0.338 25 Y C -0.368 175.229 175.900 -0.505 0.000 1.055 25 Y CA -1.255 56.348 58.100 -0.827 0.000 1.101 25 Y CB 1.799 39.390 38.460 -1.448 0.000 1.221 25 Y HN 0.932 nan 8.280 nan 0.000 0.460 26 E N 3.423 122.894 120.200 -1.216 0.000 2.290 26 E HA 0.625 4.979 4.350 0.006 0.000 0.274 26 E C -1.319 174.653 176.600 -1.047 0.000 0.889 26 E CA -0.672 55.201 56.400 -0.879 0.000 0.760 26 E CB 1.719 31.179 29.700 -0.400 0.000 1.206 26 E HN 1.057 nan 8.360 nan 0.000 0.419 27 G N 2.024 110.384 108.800 -0.732 0.000 2.548 27 G HA2 0.081 4.045 3.960 0.006 0.000 0.301 27 G HA3 0.081 4.045 3.960 0.006 0.000 0.301 27 G C -0.220 174.652 174.900 -0.045 0.000 1.349 27 G CA -0.593 44.327 45.100 -0.301 0.000 0.792 27 G HN 0.492 nan 8.290 nan 0.000 0.481 28 N N -0.232 118.511 118.700 0.072 0.000 2.467 28 N HA 0.051 4.795 4.740 0.006 0.000 0.184 28 N C 0.686 176.245 175.510 0.081 0.000 1.106 28 N CA 1.009 54.105 53.050 0.076 0.000 0.892 28 N CB 0.363 38.910 38.487 0.101 0.000 0.969 28 N HN 0.617 nan 8.380 nan 0.000 0.454 29 S N 0.457 116.223 115.700 0.110 0.000 2.548 29 S HA 0.550 5.024 4.470 0.006 0.000 0.286 29 S C -2.871 171.758 174.600 0.049 0.000 1.098 29 S CA -1.375 56.866 58.200 0.068 0.000 0.930 29 S CB 2.697 65.929 63.200 0.054 0.000 1.070 29 S HN -0.109 nan 8.310 nan 0.000 0.480 30 P HA 0.128 nan 4.420 nan 0.000 0.267 30 P C -0.785 176.270 177.300 -0.409 0.000 1.200 30 P CA -0.216 62.788 63.100 -0.160 0.000 0.772 30 P CB 0.198 31.785 31.700 -0.189 0.000 0.855 31 F N 2.903 122.518 119.950 -0.558 0.000 2.443 31 F HA 0.160 4.690 4.527 0.005 0.000 0.353 31 F C 0.794 176.241 175.800 -0.589 0.000 1.101 31 F CA 0.049 57.601 58.000 -0.747 0.000 1.226 31 F CB 0.230 38.782 39.000 -0.746 0.000 1.140 31 F HN 0.303 nan 8.300 nan 0.000 0.557 32 H N 6.163 124.823 119.070 -0.683 0.000 2.530 32 H HA 0.254 4.813 4.556 0.005 0.000 0.246 32 H C -2.405 172.565 175.328 -0.596 0.000 1.346 32 H CA -1.963 53.814 56.048 -0.453 0.000 1.424 32 H CB 0.268 29.857 29.762 -0.289 0.000 1.445 32 H HN 0.368 nan 8.280 nan 0.000 0.511 33 P HA 0.136 nan 4.420 nan 0.000 0.271 33 P C -0.045 177.186 177.300 -0.115 0.000 1.216 33 P CA -0.056 62.875 63.100 -0.282 0.000 0.776 33 P CB 1.743 33.429 31.700 -0.024 0.000 0.881 34 L N 1.001 122.182 121.223 -0.070 0.000 2.250 34 L HA 0.712 5.055 4.340 0.006 0.000 0.252 34 L C 0.533 177.395 176.870 -0.014 0.000 1.054 34 L CA -1.515 53.297 54.840 -0.047 0.000 0.856 34 L CB 1.575 43.594 42.059 -0.068 0.000 1.443 34 L HN 0.312 nan 8.230 nan 0.000 0.427 35 A N -0.546 122.264 122.820 -0.016 0.000 2.332 35 A HA 0.373 4.697 4.320 0.006 0.000 0.258 35 A C -0.155 177.428 177.584 -0.001 0.000 1.087 35 A CA 0.083 52.117 52.037 -0.005 0.000 0.802 35 A CB 0.040 19.034 19.000 -0.010 0.000 1.042 35 A HN 0.909 nan 8.150 nan 0.000 0.489 36 D N 0.575 120.979 120.400 0.007 0.000 2.873 36 D HA -0.140 4.504 4.640 0.006 0.000 0.228 36 D C -0.260 176.051 176.300 0.019 0.000 1.122 36 D CA 1.101 55.106 54.000 0.008 0.000 0.758 36 D CB -1.530 39.270 40.800 -0.001 0.000 1.094 36 D HN 0.803 nan 8.370 nan 0.000 0.434 37 N N -1.041 117.679 118.700 0.033 0.000 2.747 37 N HA -0.217 4.527 4.740 0.006 0.000 0.249 37 N C -0.073 175.489 175.510 0.086 0.000 1.107 37 N CA 1.436 54.517 53.050 0.052 0.000 0.707 37 N CB -0.937 37.569 38.487 0.031 0.000 1.054 37 N HN 0.591 nan 8.380 nan 0.000 0.555 38 K N -0.309 120.140 120.400 0.081 0.000 2.313 38 K HA 0.783 5.107 4.320 0.006 0.000 0.235 38 K C -0.148 176.541 176.600 0.148 0.000 1.035 38 K CA -0.761 55.582 56.287 0.094 0.000 0.868 38 K CB 1.275 33.760 32.500 -0.025 0.000 1.232 38 K HN 0.084 nan 8.250 nan 0.000 0.459 39 F N -1.744 118.101 119.950 -0.175 0.000 2.631 39 F HA 0.779 5.310 4.527 0.006 0.000 0.308 39 F C -1.540 174.099 175.800 -0.268 0.000 1.097 39 F CA -1.337 56.449 58.000 -0.356 0.000 0.952 39 F CB 1.068 39.683 39.000 -0.643 0.000 1.307 39 F HN 0.496 nan 8.300 nan 0.000 0.450 40 A N 2.418 125.097 122.820 -0.235 0.000 2.380 40 A HA 0.981 5.304 4.320 0.006 0.000 0.315 40 A C -1.562 175.962 177.584 -0.099 0.000 1.101 40 A CA -0.805 51.097 52.037 -0.224 0.000 0.771 40 A CB 1.564 20.459 19.000 -0.174 0.000 1.287 40 A HN 1.451 nan 8.150 nan 0.000 0.436 41 L N -1.751 119.410 121.223 -0.102 0.000 2.518 41 L HA 0.729 5.073 4.340 0.006 0.000 0.257 41 L C -0.355 176.504 176.870 -0.017 0.000 0.980 41 L CA -0.519 54.315 54.840 -0.010 0.000 0.837 41 L CB 1.151 43.171 42.059 -0.066 0.000 1.410 41 L HN 0.391 nan 8.230 nan 0.000 0.410 42 T N 0.429 114.995 114.554 0.020 0.000 2.869 42 T HA 0.223 4.577 4.350 0.006 0.000 0.295 42 T C 0.046 174.760 174.700 0.024 0.000 0.987 42 T CA -0.076 62.029 62.100 0.008 0.000 1.109 42 T CB 0.661 69.540 68.868 0.018 0.000 0.932 42 T HN 0.832 nan 8.240 nan 0.000 0.518 43 c N 6.092 124.701 118.600 0.016 0.000 2.651 43 c HA 0.555 5.128 4.570 0.006 0.000 0.410 43 c C 0.758 174.872 174.090 0.040 0.000 1.372 43 c CA -0.078 56.269 56.329 0.030 0.000 1.707 43 c CB -2.126 40.392 42.510 0.015 0.000 2.501 43 c HN 1.039 nan 8.230 nan 0.000 0.598 44 T N 2.595 117.186 114.554 0.061 0.000 2.853 44 T HA 0.419 4.773 4.350 0.006 0.000 0.311 44 T C -0.583 174.165 174.700 0.080 0.000 1.307 44 T CA -0.585 61.554 62.100 0.065 0.000 1.019 44 T CB 0.986 69.897 68.868 0.072 0.000 1.264 44 T HN 0.527 nan 8.240 nan 0.000 0.497 45 S N 1.744 117.489 115.700 0.076 0.000 2.429 45 S HA 0.557 5.030 4.470 0.006 0.000 0.292 45 S C 0.083 174.764 174.600 0.134 0.000 1.183 45 S CA -0.205 58.047 58.200 0.087 0.000 1.088 45 S CB -0.269 62.981 63.200 0.084 0.000 1.018 45 S HN 0.925 nan 8.310 nan 0.000 0.511 46 T N 2.755 117.407 114.554 0.163 0.000 2.762 46 T HA 0.521 4.874 4.350 0.006 0.000 0.301 46 T C -1.948 172.911 174.700 0.266 0.000 1.299 46 T CA -0.651 61.597 62.100 0.247 0.000 1.005 46 T CB 0.895 69.911 68.868 0.246 0.000 1.377 46 T HN 0.597 nan 8.240 nan 0.000 0.504 47 H N 0.037 119.224 119.070 0.196 0.000 2.637 47 H HA 0.750 5.309 4.556 0.004 0.000 0.363 47 H C -0.791 174.678 175.328 0.235 0.000 1.131 47 H CA -0.325 55.809 56.048 0.144 0.000 1.183 47 H CB 1.219 31.036 29.762 0.092 0.000 1.637 47 H HN 0.581 nan 8.280 nan 0.000 0.531 48 F N -0.096 119.967 119.950 0.188 0.000 2.711 48 F HA 0.918 5.449 4.527 0.007 0.000 0.313 48 F C -1.388 174.424 175.800 0.020 0.000 1.141 48 F CA -1.185 56.803 58.000 -0.020 0.000 0.941 48 F CB 0.956 39.922 39.000 -0.056 0.000 1.349 48 F HN 0.665 nan 8.300 nan 0.000 0.464 49 A N 0.706 123.504 122.820 -0.037 0.000 2.587 49 A HA 0.852 5.175 4.320 0.006 0.000 0.293 49 A C -2.301 175.177 177.584 -0.176 0.000 1.087 49 A CA -0.707 51.345 52.037 0.024 0.000 0.692 49 A CB 1.342 20.349 19.000 0.011 0.000 1.291 49 A HN 0.695 nan 8.150 nan 0.000 0.407 50 F N 0.200 120.225 119.950 0.125 0.000 2.551 50 F HA 0.687 5.217 4.527 0.005 0.000 0.316 50 F C 0.550 176.401 175.800 0.086 0.000 1.089 50 F CA -0.233 57.806 58.000 0.066 0.000 0.915 50 F CB 2.555 41.591 39.000 0.059 0.000 1.186 50 F HN 0.768 nan 8.300 nan 0.000 0.456 51 A N 2.448 125.392 122.820 0.206 0.000 2.287 51 A HA 0.712 5.035 4.320 0.006 0.000 0.317 51 A C -1.014 176.657 177.584 0.145 0.000 1.220 51 A CA -0.498 51.622 52.037 0.138 0.000 0.835 51 A CB 0.297 19.328 19.000 0.051 0.000 1.180 51 A HN 0.853 nan 8.150 nan 0.000 0.500 52 c N 1.158 119.848 118.600 0.150 0.000 2.399 52 c HA 0.620 5.193 4.570 0.006 0.000 0.348 52 c C 2.075 176.210 174.090 0.074 0.000 1.183 52 c CA 0.246 56.644 56.329 0.116 0.000 2.023 52 c CB 1.300 43.901 42.510 0.151 0.000 2.361 52 c HN 1.033 nan 8.230 nan 0.000 0.521 53 A N 1.414 124.266 122.820 0.054 0.000 2.024 53 A HA -0.176 4.147 4.320 0.006 0.000 0.220 53 A C 1.784 179.390 177.584 0.037 0.000 1.164 53 A CA 2.249 54.309 52.037 0.038 0.000 0.643 53 A CB -0.431 18.586 19.000 0.029 0.000 0.806 53 A HN 0.975 nan 8.150 nan 0.000 0.451 54 D N -1.773 118.655 120.400 0.047 0.000 2.336 54 D HA 0.203 4.847 4.640 0.006 0.000 0.229 54 D C 1.155 177.476 176.300 0.035 0.000 1.061 54 D CA 1.004 55.028 54.000 0.040 0.000 0.875 54 D CB -0.547 40.282 40.800 0.047 0.000 0.904 54 D HN 0.786 nan 8.370 nan 0.000 0.525 55 G N -0.118 108.705 108.800 0.038 0.000 2.176 55 G HA2 -0.251 3.712 3.960 0.006 0.000 0.253 55 G HA3 -0.251 3.712 3.960 0.006 0.000 0.253 55 G C 0.357 175.269 174.900 0.021 0.000 0.979 55 G CA 0.371 45.487 45.100 0.026 0.000 0.641 55 G HN 0.459 nan 8.290 nan 0.000 0.530 56 T N 0.878 115.456 114.554 0.040 0.000 2.856 56 T HA 0.544 4.897 4.350 0.006 0.000 0.292 56 T C 0.342 175.068 174.700 0.044 0.000 0.980 56 T CA -0.063 62.036 62.100 -0.002 0.000 1.091 56 T CB 1.717 70.585 68.868 -0.000 0.000 0.936 56 T HN 0.509 nan 8.240 nan 0.000 0.503 57 R N 1.873 122.341 120.500 -0.053 0.000 2.445 57 R HA 0.401 4.745 4.340 0.006 0.000 0.308 57 R C -1.251 175.001 176.300 -0.080 0.000 0.961 57 R CA -0.693 55.424 56.100 0.028 0.000 0.862 57 R CB 0.595 30.886 30.300 -0.015 0.000 1.144 57 R HN 0.688 nan 8.270 nan 0.000 0.447 58 H N 1.403 120.534 119.070 0.102 0.000 2.511 58 H HA 0.296 4.855 4.556 0.005 0.000 0.328 58 H C -0.733 174.682 175.328 0.144 0.000 1.044 58 H CA -0.240 55.882 56.048 0.124 0.000 1.212 58 H CB 2.122 32.037 29.762 0.255 0.000 1.428 58 H HN 0.439 nan 8.280 nan 0.000 0.483 59 T N 3.829 118.423 114.554 0.066 0.000 2.771 59 T HA 0.322 4.676 4.350 0.006 0.000 0.281 59 T C -0.755 173.979 174.700 0.056 0.000 0.982 59 T CA -0.582 61.583 62.100 0.109 0.000 0.978 59 T CB 0.299 69.223 68.868 0.094 0.000 0.930 59 T HN 0.331 nan 8.240 nan 0.000 0.447 60 Y N 1.938 122.080 120.300 -0.264 0.000 2.409 60 Y HA 0.533 5.087 4.550 0.006 0.000 0.339 60 Y C 0.378 175.932 175.900 -0.577 0.000 1.033 60 Y CA -1.050 56.762 58.100 -0.480 0.000 1.094 60 Y CB 1.756 39.501 38.460 -1.192 0.000 1.210 60 Y HN 0.502 nan 8.280 nan 0.000 0.456 61 Q N 3.591 123.207 119.800 -0.305 0.000 2.310 61 Q HA 0.597 4.941 4.340 0.006 0.000 0.270 61 Q C -2.114 173.684 176.000 -0.338 0.000 1.025 61 Q CA -0.560 54.913 55.803 -0.550 0.000 0.772 61 Q CB 1.267 29.705 28.738 -0.500 0.000 1.253 61 Q HN 0.775 nan 8.270 nan 0.000 0.450 62 L N 3.363 124.463 121.223 -0.205 0.000 2.307 62 L HA 0.595 4.938 4.340 0.006 0.000 0.284 62 L C -0.431 176.340 176.870 -0.166 0.000 1.023 62 L CA -0.913 53.847 54.840 -0.134 0.000 0.810 62 L CB 1.647 43.757 42.059 0.086 0.000 1.231 62 L HN 0.565 nan 8.230 nan 0.000 0.423 63 R N 3.441 123.790 120.500 -0.252 0.000 2.275 63 R HA 0.582 4.925 4.340 0.006 0.000 0.326 63 R C -0.758 175.515 176.300 -0.045 0.000 0.973 63 R CA -0.274 55.749 56.100 -0.128 0.000 0.854 63 R CB 1.185 31.394 30.300 -0.152 0.000 1.156 63 R HN 0.630 nan 8.270 nan 0.000 0.487 64 A N 5.690 128.513 122.820 0.004 0.000 2.366 64 A HA 0.573 4.897 4.320 0.006 0.000 0.272 64 A C -0.356 177.243 177.584 0.025 0.000 1.135 64 A CA -0.524 51.523 52.037 0.018 0.000 0.804 64 A CB 0.206 19.225 19.000 0.031 0.000 1.064 64 A HN 0.896 nan 8.150 nan 0.000 0.499 65 R N 1.288 121.800 120.500 0.022 0.000 2.837 65 R HA 0.701 5.044 4.340 0.006 0.000 0.271 65 R C -0.206 176.107 176.300 0.021 0.000 0.993 65 R CA -0.222 55.894 56.100 0.026 0.000 0.931 65 R CB 1.218 31.537 30.300 0.030 0.000 1.206 65 R HN 0.667 nan 8.270 nan 0.000 0.474 66 S N 0.767 116.480 115.700 0.022 0.000 2.634 66 S HA 0.485 4.958 4.470 0.006 0.000 0.261 66 S C 0.904 175.513 174.600 0.015 0.000 1.271 66 S CA -0.016 58.194 58.200 0.017 0.000 0.985 66 S CB 0.861 64.072 63.200 0.017 0.000 0.968 66 S HN 1.720 nan 8.310 nan 0.000 0.568 67 V N 0.000 119.921 119.914 0.012 0.000 2.409 67 V HA 0.000 4.124 4.120 0.006 0.000 0.244 67 V CA 0.000 62.306 62.300 0.010 0.000 1.235 67 V CB 0.000 31.830 31.823 0.011 0.000 1.184 67 V HN 0.000 nan 8.190 nan 0.000 0.556