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_C DATA FIRST_RESID 0 DATA SEQUENCE KQRRSRTTFS ASQLDELERA FERTQYPDIY TREELAQRTN LTEARIQVWF DATA SEQUENCE QNRRARLRK 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.601 176.600 0.002 0.000 0.988 0 K CA 0.000 56.288 56.287 0.002 0.000 0.838 0 K CB 0.000 nan 32.500 nan 0.000 1.064 1 Q N 1.699 121.500 119.800 0.001 0.000 2.361 1 Q HA 0.259 4.599 4.340 0.000 0.000 0.276 1 Q C -0.387 175.614 176.000 0.001 0.000 1.022 1 Q CA 0.508 56.311 55.803 0.000 0.000 0.898 1 Q CB 0.692 29.430 28.738 -0.001 0.000 1.246 1 Q HN 0.430 nan 8.270 nan 0.000 0.410 2 R N 0.903 121.403 120.500 0.001 0.000 2.782 2 R HA 0.402 4.742 4.340 0.000 0.000 0.258 2 R C -0.121 176.178 176.300 -0.001 0.000 1.055 2 R CA -0.864 55.237 56.100 0.002 0.000 1.065 2 R CB 0.900 31.202 30.300 0.004 0.000 1.172 2 R HN 0.603 nan 8.270 nan 0.000 0.510 3 R N 0.023 120.523 120.500 -0.000 0.000 2.641 3 R HA 0.202 4.542 4.340 0.000 0.000 0.269 3 R C -0.680 175.612 176.300 -0.012 0.000 1.074 3 R CA -0.358 55.738 56.100 -0.006 0.000 1.133 3 R CB 0.449 30.746 30.300 -0.005 0.000 1.029 3 R HN 0.404 nan 8.270 nan 0.000 0.488 4 S N 1.594 117.282 115.700 -0.020 0.000 2.552 4 S HA -0.019 4.451 4.470 0.000 0.000 0.289 4 S C 0.281 174.858 174.600 -0.039 0.000 1.304 4 S CA -0.467 57.717 58.200 -0.027 0.000 1.063 4 S CB 0.432 63.612 63.200 -0.032 0.000 0.848 4 S HN 0.551 nan 8.310 nan 0.000 0.499 5 R N 1.735 122.213 120.500 -0.036 0.000 2.538 5 R HA 0.028 4.368 4.340 0.000 0.000 0.282 5 R C -0.325 175.919 176.300 -0.094 0.000 1.009 5 R CA 0.307 56.380 56.100 -0.045 0.000 1.063 5 R CB 0.054 30.339 30.300 -0.025 0.000 0.945 5 R HN 0.567 nan 8.270 nan 0.000 0.414 6 T N 3.676 118.136 114.554 -0.156 0.000 2.832 6 T HA 0.131 4.481 4.350 0.000 0.000 0.296 6 T C -0.222 174.247 174.700 -0.383 0.000 0.968 6 T CA -0.191 61.712 62.100 -0.328 0.000 1.107 6 T CB 1.021 69.568 68.868 -0.535 0.000 0.916 6 T HN 0.662 nan 8.240 nan 0.000 0.517 7 T N 1.507 115.859 114.554 -0.336 0.000 2.788 7 T HA 0.596 4.946 4.350 0.000 0.000 0.296 7 T C -0.419 174.135 174.700 -0.244 0.000 1.009 7 T CA -0.797 61.188 62.100 -0.191 0.000 0.949 7 T CB -0.114 68.703 68.868 -0.085 0.000 0.946 7 T HN 0.270 nan 8.240 nan 0.000 0.453 8 F N 2.584 122.534 119.950 -0.000 0.000 2.396 8 F HA 0.464 4.991 4.527 -0.000 0.000 0.343 8 F C 1.536 177.317 175.800 -0.031 0.000 1.104 8 F CA -0.692 57.290 58.000 -0.030 0.000 1.161 8 F CB 1.020 39.988 39.000 -0.054 0.000 1.146 8 F HN 0.765 nan 8.300 nan 0.000 0.522 9 S N 1.653 117.428 115.700 0.124 0.000 2.608 9 S HA 0.467 4.937 4.470 0.000 0.000 0.261 9 S C 1.094 175.728 174.600 0.057 0.000 1.314 9 S CA -0.393 57.845 58.200 0.064 0.000 0.992 9 S CB 1.240 64.458 63.200 0.029 0.000 0.935 9 S HN 0.791 nan 8.310 nan 0.000 0.564 10 A N 1.122 123.961 122.820 0.031 0.000 1.930 10 A HA -0.029 4.291 4.320 0.000 0.000 0.217 10 A C 2.455 180.034 177.584 -0.009 0.000 1.175 10 A CA 1.844 53.889 52.037 0.012 0.000 0.627 10 A CB -1.579 17.427 19.000 0.010 0.000 0.815 10 A HN 1.088 nan 8.150 nan 0.000 0.443 11 S N -0.527 115.170 115.700 -0.005 0.000 2.370 11 S HA -0.287 4.183 4.470 0.000 0.000 0.226 11 S C 2.105 176.683 174.600 -0.036 0.000 1.033 11 S CA 1.921 60.111 58.200 -0.016 0.000 1.011 11 S CB -0.433 62.762 63.200 -0.008 0.000 0.852 11 S HN 0.684 nan 8.310 nan 0.000 0.457 12 Q N 0.206 119.989 119.800 -0.029 0.000 2.046 12 Q HA 0.075 4.415 4.340 0.000 0.000 0.200 12 Q C 2.381 178.270 176.000 -0.184 0.000 0.975 12 Q CA 1.564 57.331 55.803 -0.060 0.000 0.836 12 Q CB -0.320 28.440 28.738 0.038 0.000 0.896 12 Q HN 0.525 nan 8.270 nan 0.000 0.428 13 L N 0.795 121.917 121.223 -0.168 0.000 2.265 13 L HA -0.211 4.129 4.340 0.000 0.000 0.215 13 L C 1.469 178.191 176.870 -0.248 0.000 1.117 13 L CA 0.708 55.370 54.840 -0.296 0.000 0.782 13 L CB -0.212 41.772 42.059 -0.124 0.000 0.914 13 L HN 0.199 nan 8.230 nan 0.000 0.441 14 D N -0.454 119.861 120.400 -0.141 0.000 2.162 14 D HA -0.174 4.466 4.640 0.000 0.000 0.203 14 D C 2.038 178.272 176.300 -0.109 0.000 0.967 14 D CA 0.777 54.721 54.000 -0.092 0.000 0.840 14 D CB 0.145 40.917 40.800 -0.046 0.000 0.972 14 D HN 0.241 nan 8.370 nan 0.000 0.482 15 E N 0.165 120.286 120.200 -0.132 0.000 2.204 15 E HA -0.096 4.254 4.350 0.000 0.000 0.195 15 E C 1.826 178.333 176.600 -0.155 0.000 0.990 15 E CA 0.775 57.110 56.400 -0.108 0.000 0.821 15 E CB -0.136 29.508 29.700 -0.093 0.000 0.750 15 E HN 0.242 nan 8.360 nan 0.000 0.477 16 L N -0.137 120.873 121.223 -0.355 0.000 2.270 16 L HA 0.026 4.366 4.340 0.000 0.000 0.210 16 L C 2.296 178.947 176.870 -0.365 0.000 1.104 16 L CA 0.712 55.181 54.840 -0.618 0.000 0.804 16 L CB -0.083 40.991 42.059 -1.642 0.000 0.937 16 L HN 0.099 nan 8.230 nan 0.000 0.450 17 E N 0.215 120.308 120.200 -0.178 0.000 2.076 17 E HA -0.115 4.235 4.350 0.000 0.000 0.190 17 E C 2.304 178.980 176.600 0.127 0.000 0.979 17 E CA 0.878 57.320 56.400 0.071 0.000 0.807 17 E CB 0.145 29.877 29.700 0.053 0.000 0.761 17 E HN 0.085 nan 8.360 nan 0.000 0.454 18 R N 0.296 120.832 120.500 0.059 0.000 2.105 18 R HA -0.059 4.281 4.340 0.000 0.000 0.239 18 R C 2.151 178.523 176.300 0.119 0.000 1.135 18 R CA 1.193 57.337 56.100 0.073 0.000 0.967 18 R CB -1.030 29.293 30.300 0.038 0.000 0.861 18 R HN 0.253 nan 8.270 nan 0.000 0.442 19 A N 0.746 123.656 122.820 0.150 0.000 1.858 19 A HA -0.167 4.153 4.320 0.000 0.000 0.216 19 A C 2.072 179.887 177.584 0.385 0.000 1.190 19 A CA 1.175 53.365 52.037 0.254 0.000 0.617 19 A CB -0.761 18.440 19.000 0.335 0.000 0.827 19 A HN 0.271 nan 8.150 nan 0.000 0.443 20 F N 1.025 121.130 119.950 0.259 0.000 2.161 20 F HA -0.144 4.383 4.527 0.000 0.000 0.300 20 F C 2.145 178.039 175.800 0.156 0.000 1.089 20 F CA 2.030 60.193 58.000 0.271 0.000 1.282 20 F CB -0.300 38.776 39.000 0.127 0.000 1.010 20 F HN 0.387 nan 8.300 nan 0.000 0.485 21 E N -0.527 119.787 120.200 0.190 0.000 2.153 21 E HA -0.252 4.098 4.350 0.000 0.000 0.194 21 E C 2.192 178.794 176.600 0.003 0.000 0.988 21 E CA 1.166 57.602 56.400 0.060 0.000 0.811 21 E CB -0.118 29.639 29.700 0.094 0.000 0.746 21 E HN 0.290 nan 8.360 nan 0.000 0.466 22 R N -0.161 120.366 120.500 0.045 0.000 2.140 22 R HA 0.026 4.366 4.340 0.000 0.000 0.213 22 R C 0.052 176.357 176.300 0.008 0.000 1.059 22 R CA 1.149 57.267 56.100 0.030 0.000 1.000 22 R CB 0.705 31.039 30.300 0.055 0.000 0.910 22 R HN -0.039 nan 8.270 nan 0.000 0.455 23 T N -1.026 113.535 114.554 0.013 0.000 3.483 23 T HA 0.072 4.422 4.350 0.000 0.000 0.329 23 T C -0.399 174.287 174.700 -0.024 0.000 1.014 23 T CA -0.605 61.497 62.100 0.004 0.000 1.056 23 T CB 1.710 70.611 68.868 0.055 0.000 1.090 23 T HN 0.046 nan 8.240 nan 0.000 0.460 24 Q N 3.223 122.888 119.800 -0.224 0.000 2.472 24 Q HA 0.144 4.484 4.340 0.000 0.000 0.208 24 Q C -0.347 175.505 176.000 -0.247 0.000 0.958 24 Q CA 0.834 56.381 55.803 -0.426 0.000 0.932 24 Q CB -0.262 28.082 28.738 -0.656 0.000 1.007 24 Q HN 0.822 nan 8.270 nan 0.000 0.508 25 Y N 0.392 120.733 120.300 0.067 0.000 2.592 25 Y HA 0.341 4.891 4.550 0.000 0.000 0.354 25 Y C -2.384 173.479 175.900 -0.063 0.000 1.063 25 Y CA -2.968 55.149 58.100 0.028 0.000 1.205 25 Y CB 1.061 39.532 38.460 0.019 0.000 1.106 25 Y HN 0.111 nan 8.280 nan 0.000 0.649 26 P HA 0.057 nan 4.420 nan 0.000 0.271 26 P C -0.385 176.865 177.300 -0.084 0.000 1.216 26 P CA -0.135 62.873 63.100 -0.153 0.000 0.776 26 P CB 1.451 32.896 31.700 -0.425 0.000 0.881 27 D N 1.869 122.261 120.400 -0.012 0.000 2.358 27 D HA -0.032 4.608 4.640 0.000 0.000 0.244 27 D C 1.312 177.625 176.300 0.021 0.000 1.163 27 D CA -0.620 53.391 54.000 0.018 0.000 0.945 27 D CB 0.333 41.157 40.800 0.040 0.000 1.152 27 D HN 0.179 nan 8.370 nan 0.000 0.451 28 I N 0.756 121.346 120.570 0.033 0.000 2.143 28 I HA -0.303 3.867 4.170 0.000 0.000 0.245 28 I C 1.871 178.011 176.117 0.039 0.000 1.068 28 I CA 1.713 63.030 61.300 0.028 0.000 1.326 28 I CB -0.719 37.302 38.000 0.034 0.000 1.028 28 I HN 0.619 nan 8.210 nan 0.000 0.412 29 Y N 0.819 121.109 120.300 -0.018 0.000 2.181 29 Y HA -0.270 4.280 4.550 -0.000 0.000 0.288 29 Y C 2.538 178.427 175.900 -0.018 0.000 1.146 29 Y CA 2.490 60.583 58.100 -0.013 0.000 1.164 29 Y CB -0.938 37.516 38.460 -0.009 0.000 0.982 29 Y HN 0.204 nan 8.280 nan 0.000 0.515 30 T N 0.816 115.490 114.554 0.200 0.000 2.674 30 T HA -0.175 4.175 4.350 0.000 0.000 0.265 30 T C 1.894 176.575 174.700 -0.032 0.000 1.039 30 T CA 1.895 64.060 62.100 0.109 0.000 1.150 30 T CB -0.211 68.705 68.868 0.080 0.000 0.864 30 T HN 0.342 nan 8.240 nan 0.000 0.427 31 R N 0.900 121.358 120.500 -0.069 0.000 2.127 31 R HA -0.077 4.263 4.340 0.000 0.000 0.238 31 R C 2.378 178.638 176.300 -0.067 0.000 1.134 31 R CA 1.305 57.356 56.100 -0.081 0.000 0.975 31 R CB -0.187 30.060 30.300 -0.088 0.000 0.865 31 R HN 0.569 nan 8.270 nan 0.000 0.447 32 E N 0.005 120.137 120.200 -0.114 0.000 2.216 32 E HA -0.160 4.190 4.350 0.000 0.000 0.192 32 E C 1.709 178.200 176.600 -0.182 0.000 0.988 32 E CA 0.598 56.914 56.400 -0.141 0.000 0.834 32 E CB 0.150 29.746 29.700 -0.173 0.000 0.772 32 E HN 0.210 nan 8.360 nan 0.000 0.479 33 E N 1.334 121.391 120.200 -0.239 0.000 2.072 33 E HA -0.100 4.250 4.350 0.000 0.000 0.190 33 E C 1.892 178.443 176.600 -0.082 0.000 0.982 33 E CA 0.810 57.093 56.400 -0.196 0.000 0.803 33 E CB -0.134 29.459 29.700 -0.177 0.000 0.755 33 E HN 0.171 nan 8.360 nan 0.000 0.453 34 L N -0.016 121.178 121.223 -0.048 0.000 2.046 34 L HA -0.123 4.217 4.340 0.000 0.000 0.208 34 L C 2.510 179.368 176.870 -0.019 0.000 1.077 34 L CA 1.100 55.931 54.840 -0.015 0.000 0.747 34 L CB -0.615 41.457 42.059 0.023 0.000 0.896 34 L HN 0.236 nan 8.230 nan 0.000 0.432 35 A N -0.574 122.235 122.820 -0.019 0.000 1.883 35 A HA -0.292 4.028 4.320 0.000 0.000 0.217 35 A C 2.272 179.845 177.584 -0.018 0.000 1.186 35 A CA 1.909 53.942 52.037 -0.006 0.000 0.624 35 A CB -0.690 18.306 19.000 -0.007 0.000 0.822 35 A HN 0.453 nan 8.150 nan 0.000 0.444 36 Q N -0.092 119.684 119.800 -0.039 0.000 2.170 36 Q HA -0.172 4.168 4.340 0.000 0.000 0.203 36 Q C 2.168 178.152 176.000 -0.027 0.000 0.976 36 Q CA 1.669 57.449 55.803 -0.038 0.000 0.858 36 Q CB -0.222 28.480 28.738 -0.059 0.000 0.907 36 Q HN 0.724 nan 8.270 nan 0.000 0.433 37 R N -0.406 120.078 120.500 -0.027 0.000 2.093 37 R HA -0.035 4.305 4.340 0.000 0.000 0.224 37 R C 2.131 178.421 176.300 -0.017 0.000 1.101 37 R CA 1.630 57.718 56.100 -0.020 0.000 0.979 37 R CB -0.015 30.274 30.300 -0.018 0.000 0.877 37 R HN 0.378 nan 8.270 nan 0.000 0.441 38 T N -2.469 112.075 114.554 -0.015 0.000 3.086 38 T HA 0.029 4.379 4.350 0.000 0.000 0.250 38 T C 0.469 175.170 174.700 0.001 0.000 1.074 38 T CA 0.075 62.169 62.100 -0.009 0.000 0.988 38 T CB -0.055 68.805 68.868 -0.014 0.000 0.988 38 T HN 0.206 nan 8.240 nan 0.000 0.530 39 N N 0.384 119.082 118.700 -0.003 0.000 2.738 39 N HA -0.136 4.604 4.740 0.000 0.000 0.249 39 N C -0.708 174.803 175.510 0.002 0.000 1.047 39 N CA 0.438 53.486 53.050 -0.004 0.000 0.707 39 N CB -1.995 36.488 38.487 -0.007 0.000 0.937 39 N HN 0.707 nan 8.380 nan 0.000 0.545 40 L N -1.165 120.067 121.223 0.015 0.000 2.235 40 L HA 0.635 4.975 4.340 0.000 0.000 0.260 40 L C 0.989 177.877 176.870 0.029 0.000 1.025 40 L CA -0.596 54.262 54.840 0.030 0.000 0.836 40 L CB 1.475 43.584 42.059 0.083 0.000 1.395 40 L HN 0.284 nan 8.230 nan 0.000 0.443 41 T N -3.858 110.720 114.554 0.040 0.000 2.922 41 T HA 0.126 4.476 4.350 0.000 0.000 0.285 41 T C 0.664 175.397 174.700 0.056 0.000 1.005 41 T CA -0.566 61.555 62.100 0.035 0.000 1.061 41 T CB 1.614 70.501 68.868 0.031 0.000 1.007 41 T HN 0.689 nan 8.240 nan 0.000 0.502 42 E N 1.017 121.240 120.200 0.038 0.000 2.204 42 E HA -0.150 4.200 4.350 0.000 0.000 0.195 42 E C 2.043 178.689 176.600 0.077 0.000 0.990 42 E CA 1.243 57.671 56.400 0.046 0.000 0.821 42 E CB -0.483 29.226 29.700 0.015 0.000 0.750 42 E HN 0.826 nan 8.360 nan 0.000 0.477 43 A N 1.556 124.419 122.820 0.071 0.000 1.902 43 A HA -0.145 4.175 4.320 0.000 0.000 0.217 43 A C 2.185 179.848 177.584 0.131 0.000 1.181 43 A CA 1.115 53.203 52.037 0.086 0.000 0.623 43 A CB -0.326 18.711 19.000 0.061 0.000 0.818 43 A HN 0.080 nan 8.150 nan 0.000 0.443 44 R N -0.242 120.346 120.500 0.145 0.000 2.075 44 R HA -0.049 4.291 4.340 0.000 0.000 0.232 44 R C 1.938 178.430 176.300 0.320 0.000 1.126 44 R CA 0.989 57.225 56.100 0.227 0.000 0.963 44 R CB -0.966 29.462 30.300 0.213 0.000 0.858 44 R HN 0.511 nan 8.270 nan 0.000 0.435 45 I N 1.229 121.956 120.570 0.262 0.000 2.163 45 I HA -0.284 3.886 4.170 0.000 0.000 0.243 45 I C 2.478 178.850 176.117 0.425 0.000 1.085 45 I CA 1.367 62.853 61.300 0.311 0.000 1.347 45 I CB -1.265 36.852 38.000 0.194 0.000 1.044 45 I HN 0.252 nan 8.210 nan 0.000 0.408 46 Q N 0.474 120.433 119.800 0.266 0.000 2.084 46 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 46 Q C 2.329 178.489 176.000 0.267 0.000 0.978 46 Q CA 1.770 57.711 55.803 0.229 0.000 0.844 46 Q CB 0.116 28.932 28.738 0.131 0.000 0.898 46 Q HN 0.335 nan 8.270 nan 0.000 0.426 47 V N -0.319 119.741 119.914 0.244 0.000 2.358 47 V HA -0.222 3.898 4.120 0.000 0.000 0.246 47 V C 1.734 177.951 176.094 0.204 0.000 1.047 47 V CA 1.796 64.213 62.300 0.195 0.000 1.035 47 V CB -0.744 31.184 31.823 0.175 0.000 0.658 47 V HN 0.600 nan 8.190 nan 0.000 0.452 48 W N 0.496 121.854 121.300 0.096 0.000 2.317 48 W HA -0.255 4.405 4.660 -0.000 0.000 0.318 48 W C 2.172 178.601 176.519 -0.151 0.000 1.227 48 W CA 1.898 59.196 57.345 -0.079 0.000 1.269 48 W CB -0.487 28.824 29.460 -0.249 0.000 1.155 48 W HN 0.255 nan 8.180 nan 0.000 0.484 49 F N 0.723 120.774 119.950 0.168 0.000 2.216 49 F HA -0.245 4.282 4.527 0.000 0.000 0.300 49 F C 2.563 178.269 175.800 -0.157 0.000 1.085 49 F CA 2.183 60.178 58.000 -0.008 0.000 1.326 49 F CB -1.017 38.103 39.000 0.200 0.000 1.027 49 F HN 0.004 nan 8.300 nan 0.000 0.497 50 Q N -0.244 119.617 119.800 0.101 0.000 2.046 50 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 50 Q C 1.949 177.883 176.000 -0.110 0.000 0.975 50 Q CA 1.396 57.214 55.803 0.025 0.000 0.836 50 Q CB -0.219 28.556 28.738 0.063 0.000 0.896 50 Q HN 0.329 nan 8.270 nan 0.000 0.428 51 N N 0.208 118.783 118.700 -0.208 0.000 2.270 51 N HA -0.108 4.633 4.740 0.000 0.000 0.181 51 N C 1.641 176.855 175.510 -0.492 0.000 1.016 51 N CA 0.744 53.617 53.050 -0.295 0.000 0.870 51 N CB -0.067 38.254 38.487 -0.276 0.000 0.979 51 N HN 0.048 nan 8.380 nan 0.000 0.431 52 R N 1.751 121.749 120.500 -0.838 0.000 2.073 52 R HA 0.100 4.440 4.340 0.000 0.000 0.234 52 R C 2.021 177.935 176.300 -0.643 0.000 1.134 52 R CA 1.336 56.739 56.100 -1.163 0.000 0.952 52 R CB -0.224 28.793 30.300 -2.139 0.000 0.850 52 R HN 0.148 nan 8.270 nan 0.000 0.433 53 R N -0.438 119.859 120.500 -0.339 0.000 2.075 53 R HA 0.004 4.344 4.340 0.000 0.000 0.232 53 R C 2.216 178.466 176.300 -0.083 0.000 1.126 53 R CA 1.262 57.325 56.100 -0.062 0.000 0.963 53 R CB -0.447 29.830 30.300 -0.039 0.000 0.858 53 R HN 0.293 nan 8.270 nan 0.000 0.435 54 A N 1.395 124.140 122.820 -0.125 0.000 1.940 54 A HA -0.191 4.129 4.320 0.000 0.000 0.219 54 A C 2.090 179.613 177.584 -0.101 0.000 1.176 54 A CA 1.228 53.211 52.037 -0.090 0.000 0.631 54 A CB -0.351 18.591 19.000 -0.096 0.000 0.814 54 A HN 0.221 nan 8.150 nan 0.000 0.446 55 R N -1.361 119.039 120.500 -0.165 0.000 2.061 55 R HA -0.095 4.245 4.340 0.000 0.000 0.230 55 R C 2.141 178.390 176.300 -0.084 0.000 1.140 55 R CA 1.415 57.430 56.100 -0.142 0.000 0.940 55 R CB -0.829 29.345 30.300 -0.210 0.000 0.839 55 R HN 0.463 nan 8.270 nan 0.000 0.429 56 L N 1.419 122.600 121.223 -0.071 0.000 2.089 56 L HA -0.303 4.037 4.340 0.000 0.000 0.213 56 L C 2.764 179.638 176.870 0.007 0.000 1.079 56 L CA 2.572 57.413 54.840 0.002 0.000 0.758 56 L CB -0.608 41.504 42.059 0.089 0.000 0.891 56 L HN 0.172 nan 8.230 nan 0.000 0.433 57 R N -0.285 120.215 120.500 0.001 0.000 2.093 57 R HA 0.033 4.373 4.340 0.000 0.000 0.224 57 R C 1.830 178.129 176.300 -0.002 0.000 1.101 57 R CA 1.210 57.316 56.100 0.010 0.000 0.979 57 R CB -1.127 29.184 30.300 0.020 0.000 0.877 57 R HN 0.339 nan 8.270 nan 0.000 0.441 58 K N 0.000 120.390 120.400 -0.017 0.000 0.000 58 K HA 0.000 4.320 4.320 0.000 0.000 0.000 58 K CA 0.000 56.276 56.287 -0.019 0.000 0.000 58 K CB 0.000 32.481 32.500 -0.032 0.000 0.000 58 K HN 0.000 nan 8.250 nan 0.000 0.000