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 1fjl_1_B DATA FIRST_RESID 1 DATA SEQUENCE QRRSRTTFSA SQLDELERAF ERTQYPDIYT REELAQRTNL TEARIQVWFQ DATA SEQUENCE NRRARLRK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.001 176.000 0.002 0.000 1.003 1 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 R N 1.623 122.124 120.500 0.002 0.000 2.549 2 R HA 0.575 4.915 4.340 -0.000 0.000 0.267 2 R C -0.170 176.131 176.300 0.001 0.000 1.045 2 R CA -0.860 55.243 56.100 0.004 0.000 1.115 2 R CB 0.813 31.117 30.300 0.006 0.000 1.121 2 R HN 0.681 nan 8.270 nan 0.000 0.543 3 R N 0.090 120.592 120.500 0.002 0.000 2.694 3 R HA 0.176 4.516 4.340 -0.000 0.000 0.268 3 R C -0.628 175.667 176.300 -0.007 0.000 1.061 3 R CA -0.352 55.747 56.100 -0.003 0.000 1.133 3 R CB 0.367 30.667 30.300 -0.001 0.000 1.020 3 R HN 0.340 nan 8.270 nan 0.000 0.475 4 S N 1.778 117.469 115.700 -0.014 0.000 2.533 4 S HA 0.060 4.530 4.470 -0.000 0.000 0.282 4 S C 0.099 174.681 174.600 -0.030 0.000 1.304 4 S CA -0.524 57.664 58.200 -0.020 0.000 1.063 4 S CB 0.400 63.585 63.200 -0.025 0.000 0.881 4 S HN 0.418 nan 8.310 nan 0.000 0.493 5 R N 2.104 122.589 120.500 -0.024 0.000 2.523 5 R HA -0.011 4.329 4.340 -0.000 0.000 0.281 5 R C 0.320 176.570 176.300 -0.083 0.000 0.969 5 R CA 0.449 56.530 56.100 -0.030 0.000 1.093 5 R CB -0.116 30.177 30.300 -0.012 0.000 0.917 5 R HN 0.535 nan 8.270 nan 0.000 0.408 6 T N 2.228 116.692 114.554 -0.150 0.000 2.913 6 T HA 0.099 4.449 4.350 -0.000 0.000 0.297 6 T C 0.218 174.709 174.700 -0.349 0.000 1.029 6 T CA 0.030 61.936 62.100 -0.323 0.000 1.104 6 T CB 1.065 69.583 68.868 -0.584 0.000 0.964 6 T HN 0.417 nan 8.240 nan 0.000 0.532 7 T N 3.727 118.090 114.554 -0.317 0.000 2.842 7 T HA 0.425 4.775 4.350 -0.000 0.000 0.308 7 T C -0.341 174.238 174.700 -0.202 0.000 1.041 7 T CA -0.440 61.560 62.100 -0.167 0.000 0.964 7 T CB -0.161 68.666 68.868 -0.069 0.000 0.972 7 T HN 0.315 nan 8.240 nan 0.000 0.460 8 F N 2.818 122.776 119.950 0.015 0.000 2.456 8 F HA 0.343 4.870 4.527 -0.000 0.000 0.358 8 F C 1.558 177.346 175.800 -0.020 0.000 1.095 8 F CA -0.658 57.333 58.000 -0.014 0.000 1.216 8 F CB 0.585 39.569 39.000 -0.027 0.000 1.125 8 F HN 0.486 nan 8.300 nan 0.000 0.549 9 S N 1.919 117.697 115.700 0.131 0.000 2.624 9 S HA 0.498 4.968 4.470 -0.000 0.000 0.263 9 S C 1.081 175.715 174.600 0.056 0.000 1.287 9 S CA -0.427 57.813 58.200 0.067 0.000 0.990 9 S CB 1.371 64.590 63.200 0.032 0.000 0.950 9 S HN 0.785 nan 8.310 nan 0.000 0.561 10 A N 1.458 124.295 122.820 0.029 0.000 1.972 10 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 10 A C 2.417 179.994 177.584 -0.011 0.000 1.169 10 A CA 1.757 53.799 52.037 0.009 0.000 0.635 10 A CB -1.593 17.412 19.000 0.008 0.000 0.810 10 A HN 1.262 nan 8.150 nan 0.000 0.446 11 S N -0.540 115.156 115.700 -0.007 0.000 2.402 11 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 11 S C 1.952 176.529 174.600 -0.038 0.000 1.021 11 S CA 1.353 59.542 58.200 -0.018 0.000 0.974 11 S CB -0.458 62.736 63.200 -0.009 0.000 0.800 11 S HN 0.680 nan 8.310 nan 0.000 0.484 12 Q N 0.830 120.613 119.800 -0.028 0.000 2.046 12 Q HA 0.125 4.465 4.340 -0.000 0.000 0.200 12 Q C 2.323 178.211 176.000 -0.187 0.000 0.975 12 Q CA 1.429 57.200 55.803 -0.054 0.000 0.836 12 Q CB -0.402 28.368 28.738 0.053 0.000 0.896 12 Q HN 0.528 nan 8.270 nan 0.000 0.428 13 L N 0.750 121.871 121.223 -0.171 0.000 2.079 13 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 13 L C 1.670 178.396 176.870 -0.241 0.000 1.081 13 L CA 0.977 55.648 54.840 -0.282 0.000 0.752 13 L CB -0.382 41.609 42.059 -0.114 0.000 0.896 13 L HN 0.220 nan 8.230 nan 0.000 0.433 14 D N -0.311 120.009 120.400 -0.134 0.000 2.117 14 D HA -0.212 4.428 4.640 -0.000 0.000 0.198 14 D C 2.027 178.260 176.300 -0.111 0.000 0.982 14 D CA 1.138 55.082 54.000 -0.093 0.000 0.828 14 D CB 0.031 40.800 40.800 -0.050 0.000 0.967 14 D HN 0.329 nan 8.370 nan 0.000 0.464 15 E N 0.309 120.432 120.200 -0.129 0.000 2.077 15 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 15 E C 1.992 178.495 176.600 -0.162 0.000 0.989 15 E CA 0.846 57.181 56.400 -0.108 0.000 0.800 15 E CB -0.218 29.429 29.700 -0.088 0.000 0.746 15 E HN 0.231 nan 8.360 nan 0.000 0.452 16 L N 0.540 121.539 121.223 -0.373 0.000 2.109 16 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 16 L C 2.498 179.074 176.870 -0.489 0.000 1.086 16 L CA 0.937 55.379 54.840 -0.663 0.000 0.760 16 L CB -0.379 40.723 42.059 -1.595 0.000 0.910 16 L HN 0.150 nan 8.230 nan 0.000 0.437 17 E N 0.317 120.342 120.200 -0.292 0.000 2.106 17 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 17 E C 2.303 178.957 176.600 0.090 0.000 0.984 17 E CA 0.898 57.298 56.400 -0.000 0.000 0.806 17 E CB -0.086 29.614 29.700 0.001 0.000 0.750 17 E HN 0.455 nan 8.360 nan 0.000 0.458 18 R N 0.494 121.013 120.500 0.031 0.000 2.096 18 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 18 R C 2.317 178.689 176.300 0.121 0.000 1.127 18 R CA 1.153 57.294 56.100 0.068 0.000 0.968 18 R CB -0.247 30.072 30.300 0.032 0.000 0.861 18 R HN 0.084 nan 8.270 nan 0.000 0.440 19 A N 0.389 123.296 122.820 0.144 0.000 1.930 19 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 19 A C 1.895 179.701 177.584 0.369 0.000 1.175 19 A CA 0.869 53.051 52.037 0.242 0.000 0.627 19 A CB -0.533 18.656 19.000 0.315 0.000 0.815 19 A HN 0.352 nan 8.150 nan 0.000 0.443 20 F N 1.004 121.065 119.950 0.186 0.000 2.234 20 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 20 F C 2.130 178.015 175.800 0.141 0.000 1.087 20 F CA 1.916 60.031 58.000 0.190 0.000 1.340 20 F CB -0.046 38.974 39.000 0.034 0.000 1.031 20 F HN 0.358 nan 8.300 nan 0.000 0.500 21 E N -0.348 119.996 120.200 0.240 0.000 2.152 21 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 21 E C 2.243 178.878 176.600 0.058 0.000 0.983 21 E CA 0.779 57.252 56.400 0.121 0.000 0.818 21 E CB -0.071 29.705 29.700 0.126 0.000 0.758 21 E HN 0.456 nan 8.360 nan 0.000 0.467 22 R N -0.117 120.432 120.500 0.083 0.000 2.062 22 R HA 0.026 4.366 4.340 -0.000 0.000 0.229 22 R C 0.980 177.305 176.300 0.042 0.000 1.128 22 R CA 1.171 57.308 56.100 0.062 0.000 0.960 22 R CB 0.184 30.530 30.300 0.077 0.000 0.855 22 R HN -0.053 nan 8.270 nan 0.000 0.432 23 T N -1.203 113.384 114.554 0.054 0.000 3.193 23 T HA 0.098 4.448 4.350 -0.000 0.000 0.332 23 T C -0.424 174.271 174.700 -0.008 0.000 1.208 23 T CA -0.628 61.489 62.100 0.028 0.000 1.080 23 T CB 1.927 70.835 68.868 0.067 0.000 1.180 23 T HN 0.079 nan 8.240 nan 0.000 0.469 24 Q N 2.254 121.946 119.800 -0.180 0.000 2.451 24 Q HA 0.088 4.428 4.340 -0.000 0.000 0.206 24 Q C -0.592 175.223 176.000 -0.309 0.000 0.947 24 Q CA 0.771 56.290 55.803 -0.473 0.000 0.937 24 Q CB 0.256 28.567 28.738 -0.712 0.000 1.025 24 Q HN 0.687 nan 8.270 nan 0.000 0.511 25 Y N 0.826 121.119 120.300 -0.010 0.000 2.511 25 Y HA 0.265 4.815 4.550 -0.000 0.000 0.356 25 Y C -2.137 173.702 175.900 -0.102 0.000 1.002 25 Y CA -2.707 55.371 58.100 -0.036 0.000 1.127 25 Y CB 0.571 39.014 38.460 -0.028 0.000 1.137 25 Y HN 0.020 nan 8.280 nan 0.000 0.652 26 P HA 0.055 nan 4.420 nan 0.000 0.271 26 P C -0.256 176.975 177.300 -0.115 0.000 1.218 26 P CA -0.100 62.909 63.100 -0.151 0.000 0.780 26 P CB 1.611 33.099 31.700 -0.353 0.000 0.901 27 D N 1.615 121.986 120.400 -0.048 0.000 2.447 27 D HA -0.019 4.620 4.640 -0.000 0.000 0.265 27 D C 1.280 177.504 176.300 -0.127 0.000 1.250 27 D CA -0.583 53.385 54.000 -0.053 0.000 1.046 27 D CB 0.044 40.860 40.800 0.027 0.000 1.095 27 D HN 0.167 nan 8.370 nan 0.000 0.555 28 I N -0.568 119.859 120.570 -0.240 0.000 2.208 28 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 28 I C 1.793 177.730 176.117 -0.299 0.000 1.097 28 I CA 1.452 62.556 61.300 -0.327 0.000 1.363 28 I CB -0.584 37.142 38.000 -0.456 0.000 1.051 28 I HN 0.391 nan 8.210 nan 0.000 0.413 29 Y N 0.337 120.624 120.300 -0.021 0.000 2.181 29 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 29 Y C 2.714 178.603 175.900 -0.019 0.000 1.146 29 Y CA 1.868 59.959 58.100 -0.015 0.000 1.164 29 Y CB -1.738 36.715 38.460 -0.011 0.000 0.982 29 Y HN 0.115 nan 8.280 nan 0.000 0.515 30 T N 0.019 114.639 114.554 0.109 0.000 2.821 30 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 30 T C 1.928 176.619 174.700 -0.014 0.000 1.046 30 T CA 1.271 63.396 62.100 0.041 0.000 1.139 30 T CB -0.160 68.714 68.868 0.009 0.000 0.871 30 T HN 0.304 nan 8.240 nan 0.000 0.454 31 R N 0.847 121.305 120.500 -0.069 0.000 2.115 31 R HA 0.009 4.349 4.340 -0.000 0.000 0.226 31 R C 2.411 178.701 176.300 -0.016 0.000 1.100 31 R CA 1.048 57.100 56.100 -0.079 0.000 0.980 31 R CB -0.100 30.127 30.300 -0.122 0.000 0.875 31 R HN 0.536 nan 8.270 nan 0.000 0.445 32 E N 0.042 120.236 120.200 -0.010 0.000 2.158 32 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 32 E C 1.941 178.561 176.600 0.033 0.000 0.982 32 E CA 0.956 57.364 56.400 0.014 0.000 0.823 32 E CB 0.114 29.822 29.700 0.013 0.000 0.766 32 E HN 0.186 nan 8.360 nan 0.000 0.468 33 E N 1.115 121.342 120.200 0.044 0.000 2.072 33 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 33 E C 2.038 178.659 176.600 0.035 0.000 0.985 33 E CA 0.652 57.079 56.400 0.045 0.000 0.801 33 E CB -0.421 29.311 29.700 0.053 0.000 0.750 33 E HN 0.322 nan 8.360 nan 0.000 0.452 34 L N -0.048 121.197 121.223 0.036 0.000 2.017 34 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 34 L C 2.981 179.873 176.870 0.036 0.000 1.073 34 L CA 1.402 56.265 54.840 0.038 0.000 0.745 34 L CB -0.656 41.439 42.059 0.060 0.000 0.894 34 L HN 0.443 nan 8.230 nan 0.000 0.432 35 A N -0.762 122.083 122.820 0.042 0.000 1.883 35 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 35 A C 2.260 179.864 177.584 0.033 0.000 1.186 35 A CA 2.199 54.263 52.037 0.045 0.000 0.624 35 A CB -0.837 18.189 19.000 0.044 0.000 0.822 35 A HN 0.387 nan 8.150 nan 0.000 0.444 36 Q N -0.466 119.351 119.800 0.028 0.000 2.084 36 Q HA -0.143 4.196 4.340 -0.000 0.000 0.202 36 Q C 2.416 178.427 176.000 0.019 0.000 0.978 36 Q CA 1.799 57.615 55.803 0.023 0.000 0.844 36 Q CB -0.538 28.214 28.738 0.024 0.000 0.898 36 Q HN 0.810 nan 8.270 nan 0.000 0.426 37 R N -0.195 120.317 120.500 0.019 0.000 2.115 37 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 37 R C 2.313 178.618 176.300 0.009 0.000 1.111 37 R CA 1.761 57.869 56.100 0.013 0.000 0.976 37 R CB -0.181 30.125 30.300 0.012 0.000 0.870 37 R HN 0.658 nan 8.270 nan 0.000 0.445 38 T N -3.764 110.798 114.554 0.013 0.000 3.105 38 T HA 0.050 4.400 4.350 -0.000 0.000 0.253 38 T C 0.341 175.052 174.700 0.020 0.000 1.047 38 T CA -0.047 62.062 62.100 0.014 0.000 0.944 38 T CB 0.042 68.920 68.868 0.017 0.000 1.016 38 T HN 0.109 nan 8.240 nan 0.000 0.544 39 N N 0.328 119.039 118.700 0.017 0.000 2.735 39 N HA -0.114 4.626 4.740 -0.000 0.000 0.248 39 N C -0.399 175.119 175.510 0.014 0.000 1.083 39 N CA 0.983 54.040 53.050 0.012 0.000 0.703 39 N CB -1.941 36.547 38.487 0.003 0.000 1.005 39 N HN 0.679 nan 8.380 nan 0.000 0.550 40 L N -0.729 120.513 121.223 0.032 0.000 2.279 40 L HA 0.685 5.025 4.340 -0.000 0.000 0.262 40 L C 1.143 178.042 176.870 0.047 0.000 1.019 40 L CA -0.700 54.166 54.840 0.044 0.000 0.823 40 L CB 1.711 43.831 42.059 0.103 0.000 1.358 40 L HN 0.287 nan 8.230 nan 0.000 0.432 41 T N -3.682 110.902 114.554 0.051 0.000 2.909 41 T HA 0.103 4.453 4.350 -0.000 0.000 0.289 41 T C 0.788 175.529 174.700 0.068 0.000 1.005 41 T CA -0.579 61.549 62.100 0.047 0.000 1.084 41 T CB 1.564 70.455 68.868 0.038 0.000 0.975 41 T HN 0.696 nan 8.240 nan 0.000 0.509 42 E N 1.320 121.549 120.200 0.049 0.000 2.171 42 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 42 E C 2.073 178.714 176.600 0.069 0.000 0.997 42 E CA 1.543 57.972 56.400 0.048 0.000 0.810 42 E CB -0.532 29.177 29.700 0.015 0.000 0.738 42 E HN 0.850 nan 8.360 nan 0.000 0.467 43 A N 1.346 124.206 122.820 0.066 0.000 1.898 43 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 43 A C 2.148 179.809 177.584 0.128 0.000 1.181 43 A CA 1.078 53.162 52.037 0.078 0.000 0.620 43 A CB -0.304 18.730 19.000 0.057 0.000 0.819 43 A HN 0.083 nan 8.150 nan 0.000 0.442 44 R N -0.184 120.406 120.500 0.150 0.000 2.115 44 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 44 R C 1.869 178.380 176.300 0.352 0.000 1.111 44 R CA 0.880 57.125 56.100 0.242 0.000 0.976 44 R CB -0.816 29.613 30.300 0.216 0.000 0.870 44 R HN 0.502 nan 8.270 nan 0.000 0.445 45 I N 1.010 121.751 120.570 0.285 0.000 2.202 45 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 45 I C 2.410 178.766 176.117 0.398 0.000 1.091 45 I CA 1.193 62.693 61.300 0.334 0.000 1.368 45 I CB -1.097 37.028 38.000 0.208 0.000 1.058 45 I HN 0.106 nan 8.210 nan 0.000 0.410 46 Q N 1.264 121.201 119.800 0.228 0.000 2.061 46 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 46 Q C 2.232 178.374 176.000 0.238 0.000 0.984 46 Q CA 1.960 57.871 55.803 0.180 0.000 0.846 46 Q CB -0.544 28.248 28.738 0.089 0.000 0.902 46 Q HN 0.311 nan 8.270 nan 0.000 0.421 47 V N -0.280 119.767 119.914 0.222 0.000 2.407 47 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 47 V C 1.852 178.065 176.094 0.197 0.000 1.055 47 V CA 1.818 64.229 62.300 0.185 0.000 1.049 47 V CB -0.781 31.144 31.823 0.170 0.000 0.662 47 V HN 0.595 nan 8.190 nan 0.000 0.455 48 W N 0.140 121.506 121.300 0.111 0.000 2.355 48 W HA -0.200 4.460 4.660 -0.000 0.000 0.309 48 W C 2.152 178.616 176.519 -0.091 0.000 1.206 48 W CA 1.576 58.883 57.345 -0.063 0.000 1.284 48 W CB -0.372 28.933 29.460 -0.257 0.000 1.145 48 W HN 0.244 nan 8.180 nan 0.000 0.502 49 F N 0.828 120.887 119.950 0.182 0.000 2.134 49 F HA -0.236 4.291 4.527 0.000 0.000 0.299 49 F C 2.595 178.337 175.800 -0.097 0.000 1.097 49 F CA 2.218 60.265 58.000 0.078 0.000 1.264 49 F CB -1.059 38.070 39.000 0.215 0.000 1.001 49 F HN -0.054 nan 8.300 nan 0.000 0.479 50 Q N -0.127 119.744 119.800 0.117 0.000 2.061 50 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 50 Q C 1.914 177.863 176.000 -0.084 0.000 0.984 50 Q CA 1.550 57.366 55.803 0.022 0.000 0.846 50 Q CB -0.298 28.464 28.738 0.041 0.000 0.902 50 Q HN 0.373 nan 8.270 nan 0.000 0.421 51 N N 0.290 118.886 118.700 -0.173 0.000 2.270 51 N HA -0.110 4.630 4.740 -0.000 0.000 0.181 51 N C 1.664 176.927 175.510 -0.412 0.000 1.016 51 N CA 0.827 53.724 53.050 -0.256 0.000 0.870 51 N CB -0.097 38.229 38.487 -0.268 0.000 0.979 51 N HN 0.074 nan 8.380 nan 0.000 0.431 52 R N 1.497 121.595 120.500 -0.670 0.000 2.148 52 R HA 0.145 4.485 4.340 -0.000 0.000 0.223 52 R C 1.968 178.010 176.300 -0.429 0.000 1.088 52 R CA 0.980 56.527 56.100 -0.923 0.000 0.985 52 R CB 0.008 29.206 30.300 -1.837 0.000 0.880 52 R HN 0.103 nan 8.270 nan 0.000 0.451 53 R N -0.534 119.881 120.500 -0.142 0.000 2.093 53 R HA 0.097 4.437 4.340 -0.000 0.000 0.224 53 R C 2.110 178.393 176.300 -0.027 0.000 1.101 53 R CA 0.988 57.106 56.100 0.029 0.000 0.979 53 R CB -0.243 30.041 30.300 -0.026 0.000 0.877 53 R HN 0.262 nan 8.270 nan 0.000 0.441 54 A N 1.581 124.352 122.820 -0.082 0.000 1.841 54 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 54 A C 2.548 180.087 177.584 -0.075 0.000 1.199 54 A CA 2.436 54.433 52.037 -0.066 0.000 0.621 54 A CB -1.096 17.855 19.000 -0.081 0.000 0.835 54 A HN 0.405 nan 8.150 nan 0.000 0.445 55 R N -0.859 119.562 120.500 -0.130 0.000 2.113 55 R HA -0.176 4.164 4.340 -0.000 0.000 0.244 55 R C 2.147 178.397 176.300 -0.084 0.000 1.142 55 R CA 2.151 58.175 56.100 -0.127 0.000 0.953 55 R CB -1.772 28.407 30.300 -0.201 0.000 0.860 55 R HN 0.552 nan 8.270 nan 0.000 0.438 56 L N 0.526 121.705 121.223 -0.073 0.000 2.012 56 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 56 L C 2.650 179.529 176.870 0.015 0.000 1.073 56 L CA 2.119 56.959 54.840 0.000 0.000 0.748 56 L CB -0.448 41.672 42.059 0.102 0.000 0.891 56 L HN 0.420 nan 8.230 nan 0.000 0.431 57 R N -0.967 119.542 120.500 0.015 0.000 2.092 57 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 57 R C 1.340 177.642 176.300 0.004 0.000 1.119 57 R CA 0.878 56.990 56.100 0.020 0.000 0.970 57 R CB -0.190 30.124 30.300 0.024 0.000 0.864 57 R HN 0.174 nan 8.270 nan 0.000 0.440 58 K N 0.000 120.393 120.400 -0.012 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 58 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543