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 2fm7_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHIREG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV R 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.295 177.300 -0.009 0.000 1.155 1 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 1 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 2 I N 1.254 121.818 120.570 -0.010 0.000 2.476 2 I HA 0.628 4.798 4.170 -0.000 0.000 0.281 2 I C -0.206 175.901 176.117 -0.017 0.000 1.040 2 I CA -0.663 60.629 61.300 -0.014 0.000 1.094 2 I CB 1.876 39.868 38.000 -0.013 0.000 1.219 2 I HN 0.488 nan 8.210 nan 0.000 0.450 3 A N 6.147 128.954 122.820 -0.023 0.000 2.274 3 A HA 0.500 4.820 4.320 -0.000 0.000 0.309 3 A C -0.407 177.149 177.584 -0.046 0.000 1.226 3 A CA -0.382 51.639 52.037 -0.028 0.000 0.853 3 A CB 0.988 19.973 19.000 -0.025 0.000 1.146 3 A HN 0.739 nan 8.150 nan 0.000 0.518 4 Q N 2.834 122.600 119.800 -0.056 0.000 2.347 4 Q HA 0.574 4.914 4.340 -0.000 0.000 0.262 4 Q C -1.466 174.452 176.000 -0.136 0.000 0.980 4 Q CA -0.316 55.421 55.803 -0.110 0.000 0.867 4 Q CB 0.740 29.406 28.738 -0.120 0.000 1.242 4 Q HN 0.729 nan 8.270 nan 0.000 0.453 5 I N 4.054 124.526 120.570 -0.164 0.000 2.339 5 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 5 I C -0.204 175.784 176.117 -0.216 0.000 0.994 5 I CA -0.808 60.413 61.300 -0.133 0.000 1.191 5 I CB 1.029 38.983 38.000 -0.078 0.000 1.343 5 I HN 0.505 nan 8.210 nan 0.000 0.458 6 H N 7.387 126.405 119.070 -0.086 0.000 2.668 6 H HA 0.497 5.053 4.556 0.000 0.000 0.303 6 H C -0.410 174.815 175.328 -0.171 0.000 1.074 6 H CA -0.157 55.812 56.048 -0.131 0.000 1.406 6 H CB 1.351 31.013 29.762 -0.167 0.000 1.442 6 H HN 0.518 nan 8.280 nan 0.000 0.482 7 I N -1.747 118.792 120.570 -0.050 0.000 2.730 7 I HA 0.593 4.762 4.170 -0.000 0.000 0.298 7 I C 0.540 176.611 176.117 -0.076 0.000 1.089 7 I CA -1.379 59.872 61.300 -0.082 0.000 1.041 7 I CB 1.461 39.431 38.000 -0.050 0.000 1.235 7 I HN 0.348 nan 8.210 nan 0.000 0.423 8 R N 2.994 123.444 120.500 -0.083 0.000 2.585 8 R HA 0.163 4.503 4.340 -0.000 0.000 0.275 8 R C 0.073 176.374 176.300 0.001 0.000 1.018 8 R CA 0.293 56.384 56.100 -0.015 0.000 1.072 8 R CB -0.821 29.506 30.300 0.045 0.000 0.953 8 R HN 0.848 nan 8.270 nan 0.000 0.419 9 E N 1.230 121.438 120.200 0.013 0.000 2.299 9 E HA 0.440 4.790 4.350 -0.000 0.000 0.272 9 E C 0.642 177.247 176.600 0.008 0.000 1.043 9 E CA 0.110 56.515 56.400 0.008 0.000 0.895 9 E CB 0.971 30.676 29.700 0.008 0.000 1.011 9 E HN 0.776 nan 8.360 nan 0.000 0.432 10 G N 3.379 112.182 108.800 0.005 0.000 4.990 10 G HA2 0.047 4.007 3.960 -0.000 0.000 0.221 10 G HA3 0.047 4.007 3.960 -0.000 0.000 0.221 10 G C -0.380 174.522 174.900 0.003 0.000 0.986 10 G CA -0.681 44.422 45.100 0.005 0.000 1.002 10 G HN 0.362 nan 8.290 nan 0.000 0.531 11 R N 0.288 120.788 120.500 -0.000 0.000 2.867 11 R HA 0.688 5.028 4.340 -0.000 0.000 0.268 11 R C 0.207 176.506 176.300 -0.003 0.000 1.014 11 R CA -0.524 55.575 56.100 -0.001 0.000 0.946 11 R CB 1.570 31.869 30.300 -0.003 0.000 1.208 11 R HN 0.282 nan 8.270 nan 0.000 0.477 12 S N 0.115 115.814 115.700 -0.003 0.000 2.576 12 S HA 0.039 4.509 4.470 -0.000 0.000 0.276 12 S C 0.267 174.864 174.600 -0.005 0.000 1.339 12 S CA -0.659 57.539 58.200 -0.003 0.000 1.039 12 S CB 0.834 64.033 63.200 -0.002 0.000 0.902 12 S HN 0.504 nan 8.310 nan 0.000 0.516 13 D N 2.409 122.806 120.400 -0.005 0.000 2.133 13 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 13 D C 2.391 178.687 176.300 -0.006 0.000 0.997 13 D CA 2.090 56.087 54.000 -0.006 0.000 0.840 13 D CB -0.874 39.923 40.800 -0.005 0.000 0.947 13 D HN 0.923 nan 8.370 nan 0.000 0.452 14 E N 0.938 121.135 120.200 -0.005 0.000 2.085 14 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 14 E C 1.927 178.524 176.600 -0.005 0.000 0.994 14 E CA 1.670 58.068 56.400 -0.005 0.000 0.801 14 E CB -0.914 28.784 29.700 -0.004 0.000 0.743 14 E HN 0.452 nan 8.360 nan 0.000 0.453 15 Q N -0.596 119.201 119.800 -0.005 0.000 2.046 15 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 15 Q C 2.399 178.394 176.000 -0.008 0.000 0.975 15 Q CA 1.707 57.507 55.803 -0.006 0.000 0.836 15 Q CB -0.034 28.702 28.738 -0.004 0.000 0.896 15 Q HN 0.476 nan 8.270 nan 0.000 0.428 16 K N 0.370 120.764 120.400 -0.010 0.000 2.097 16 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 16 K C 1.872 178.464 176.600 -0.014 0.000 1.049 16 K CA 1.494 57.773 56.287 -0.014 0.000 0.933 16 K CB -0.011 32.480 32.500 -0.015 0.000 0.717 16 K HN 0.238 nan 8.250 nan 0.000 0.442 17 E N -0.344 119.849 120.200 -0.011 0.000 2.106 17 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 17 E C 1.437 178.031 176.600 -0.010 0.000 0.984 17 E CA 1.508 57.902 56.400 -0.011 0.000 0.806 17 E CB 0.171 29.866 29.700 -0.008 0.000 0.750 17 E HN 0.237 nan 8.360 nan 0.000 0.458 18 T N 1.456 116.005 114.554 -0.009 0.000 2.708 18 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 18 T C 1.789 176.483 174.700 -0.009 0.000 1.037 18 T CA 1.084 63.179 62.100 -0.008 0.000 1.146 18 T CB -0.302 68.562 68.868 -0.006 0.000 0.865 18 T HN 0.118 nan 8.240 nan 0.000 0.435 19 L N 1.138 122.354 121.223 -0.011 0.000 1.990 19 L HA -0.064 4.276 4.340 -0.000 0.000 0.213 19 L C 2.226 179.087 176.870 -0.015 0.000 1.072 19 L CA 1.634 56.466 54.840 -0.013 0.000 0.755 19 L CB -0.686 41.363 42.059 -0.017 0.000 0.889 19 L HN 0.262 nan 8.230 nan 0.000 0.432 20 I N -0.758 119.802 120.570 -0.017 0.000 2.118 20 I HA -0.378 3.792 4.170 -0.000 0.000 0.241 20 I C 2.797 178.905 176.117 -0.014 0.000 1.070 20 I CA 1.899 63.188 61.300 -0.018 0.000 1.327 20 I CB -0.369 37.620 38.000 -0.019 0.000 1.034 20 I HN 0.353 nan 8.210 nan 0.000 0.405 21 R N 0.736 121.229 120.500 -0.012 0.000 2.073 21 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 21 R C 2.267 178.562 176.300 -0.008 0.000 1.134 21 R CA 1.514 57.608 56.100 -0.009 0.000 0.952 21 R CB -0.075 30.221 30.300 -0.008 0.000 0.850 21 R HN 0.298 nan 8.270 nan 0.000 0.433 22 E N 0.127 120.322 120.200 -0.008 0.000 2.051 22 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 22 E C 2.114 178.709 176.600 -0.007 0.000 0.991 22 E CA 1.356 57.752 56.400 -0.007 0.000 0.799 22 E CB -0.294 29.402 29.700 -0.006 0.000 0.748 22 E HN 0.219 nan 8.360 nan 0.000 0.449 23 V N 1.326 121.235 119.914 -0.009 0.000 2.295 23 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 23 V C 2.468 178.556 176.094 -0.010 0.000 1.049 23 V CA 1.834 64.127 62.300 -0.010 0.000 1.024 23 V CB -0.531 31.283 31.823 -0.014 0.000 0.648 23 V HN 0.185 nan 8.190 nan 0.000 0.447 24 S N -0.454 115.240 115.700 -0.011 0.000 2.383 24 S HA -0.231 4.239 4.470 -0.000 0.000 0.229 24 S C 2.301 176.897 174.600 -0.008 0.000 1.030 24 S CA 1.779 59.973 58.200 -0.010 0.000 1.002 24 S CB -0.395 62.799 63.200 -0.010 0.000 0.829 24 S HN 0.833 nan 8.310 nan 0.000 0.467 25 E N 1.019 121.215 120.200 -0.007 0.000 2.072 25 E HA 0.118 4.468 4.350 -0.000 0.000 0.191 25 E C 2.143 178.740 176.600 -0.004 0.000 0.985 25 E CA 1.278 57.675 56.400 -0.005 0.000 0.801 25 E CB -1.094 28.604 29.700 -0.005 0.000 0.750 25 E HN 0.601 nan 8.360 nan 0.000 0.452 26 A N 0.410 123.227 122.820 -0.005 0.000 1.902 26 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 26 A C 2.493 180.075 177.584 -0.003 0.000 1.181 26 A CA 1.477 53.512 52.037 -0.003 0.000 0.623 26 A CB -0.373 18.625 19.000 -0.003 0.000 0.818 26 A HN 0.504 nan 8.150 nan 0.000 0.443 27 I N -0.858 119.709 120.570 -0.005 0.000 2.133 27 I HA -0.223 3.947 4.170 -0.000 0.000 0.238 27 I C 2.888 179.003 176.117 -0.004 0.000 1.074 27 I CA 1.529 62.826 61.300 -0.005 0.000 1.342 27 I CB -0.425 37.572 38.000 -0.006 0.000 1.053 27 I HN 0.442 nan 8.210 nan 0.000 0.404 28 S N 0.922 116.620 115.700 -0.004 0.000 2.368 28 S HA -0.315 4.154 4.470 -0.000 0.000 0.226 28 S C 2.285 176.883 174.600 -0.003 0.000 1.044 28 S CA 2.053 60.250 58.200 -0.004 0.000 1.062 28 S CB -0.396 62.802 63.200 -0.004 0.000 0.931 28 S HN 0.319 nan 8.310 nan 0.000 0.440 29 R N 0.524 121.023 120.500 -0.003 0.000 2.088 29 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 29 R C 2.561 178.860 176.300 -0.002 0.000 1.136 29 R CA 2.346 58.445 56.100 -0.002 0.000 0.926 29 R CB -0.722 29.577 30.300 -0.002 0.000 0.837 29 R HN 0.659 nan 8.270 nan 0.000 0.429 30 S N 0.128 115.827 115.700 -0.001 0.000 2.453 30 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 30 S C 1.865 176.464 174.600 -0.001 0.000 1.005 30 S CA 0.723 58.922 58.200 -0.001 0.000 0.949 30 S CB -0.065 63.135 63.200 -0.000 0.000 0.774 30 S HN 0.370 nan 8.310 nan 0.000 0.510 31 L N 1.079 122.301 121.223 -0.001 0.000 2.607 31 L HA 0.243 4.583 4.340 -0.000 0.000 0.228 31 L C 0.485 177.354 176.870 -0.001 0.000 1.123 31 L CA 0.287 55.127 54.840 -0.001 0.000 0.890 31 L CB -0.609 41.449 42.059 -0.002 0.000 1.103 31 L HN 0.241 nan 8.230 nan 0.000 0.468 32 D N 0.913 121.312 120.400 -0.001 0.000 2.723 32 D HA -0.176 4.464 4.640 -0.000 0.000 0.236 32 D C 0.023 176.322 176.300 -0.002 0.000 1.138 32 D CA 0.749 54.748 54.000 -0.001 0.000 0.676 32 D CB -0.310 40.490 40.800 -0.001 0.000 1.069 32 D HN 0.393 nan 8.370 nan 0.000 0.430 33 A N 0.244 123.063 122.820 -0.002 0.000 2.337 33 A HA 0.776 5.096 4.320 -0.000 0.000 0.331 33 A C -2.433 175.149 177.584 -0.003 0.000 1.137 33 A CA -1.368 50.667 52.037 -0.003 0.000 0.807 33 A CB 1.167 20.165 19.000 -0.003 0.000 1.250 33 A HN 0.138 nan 8.150 nan 0.000 0.468 34 P HA 0.100 nan 4.420 nan 0.000 0.268 34 P C 0.979 178.277 177.300 -0.004 0.000 1.205 34 P CA -0.253 62.845 63.100 -0.003 0.000 0.771 34 P CB 0.552 32.250 31.700 -0.003 0.000 0.858 35 L N 2.077 123.298 121.223 -0.004 0.000 2.042 35 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 35 L C 1.777 178.643 176.870 -0.006 0.000 1.076 35 L CA 2.100 56.937 54.840 -0.005 0.000 0.749 35 L CB -0.851 41.205 42.059 -0.005 0.000 0.893 35 L HN 0.454 nan 8.230 nan 0.000 0.432 36 T N -1.549 113.002 114.554 -0.005 0.000 2.778 36 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 36 T C 1.831 176.527 174.700 -0.006 0.000 1.050 36 T CA 1.502 63.599 62.100 -0.005 0.000 1.137 36 T CB -0.456 68.409 68.868 -0.004 0.000 0.860 36 T HN 0.565 nan 8.240 nan 0.000 0.468 37 S N 0.618 116.315 115.700 -0.005 0.000 2.527 37 S HA 0.123 4.593 4.470 -0.000 0.000 0.222 37 S C 0.766 175.362 174.600 -0.007 0.000 0.985 37 S CA -0.397 57.800 58.200 -0.006 0.000 0.921 37 S CB -0.526 62.671 63.200 -0.005 0.000 0.772 37 S HN 0.321 nan 8.310 nan 0.000 0.529 38 V N 2.629 122.539 119.914 -0.008 0.000 2.455 38 V HA 0.418 4.537 4.120 -0.000 0.000 0.273 38 V C 0.272 176.359 176.094 -0.011 0.000 1.045 38 V CA -0.377 61.917 62.300 -0.009 0.000 0.976 38 V CB 0.256 32.074 31.823 -0.009 0.000 0.993 38 V HN 0.333 nan 8.190 nan 0.000 0.475 39 R N 3.237 123.729 120.500 -0.013 0.000 2.494 39 R HA 0.761 5.101 4.340 -0.000 0.000 0.305 39 R C -1.390 174.897 176.300 -0.021 0.000 0.959 39 R CA -0.603 55.487 56.100 -0.016 0.000 0.864 39 R CB 2.377 32.668 30.300 -0.016 0.000 1.159 39 R HN 0.557 nan 8.270 nan 0.000 0.446 40 V N 5.026 124.925 119.914 -0.025 0.000 2.495 40 V HA 0.487 4.607 4.120 -0.000 0.000 0.298 40 V C -0.177 175.892 176.094 -0.041 0.000 1.031 40 V CA -0.698 61.582 62.300 -0.033 0.000 0.871 40 V CB 1.868 33.673 31.823 -0.031 0.000 0.988 40 V HN 0.631 nan 8.190 nan 0.000 0.432 41 I N 5.716 126.252 120.570 -0.057 0.000 2.378 41 I HA 0.530 4.700 4.170 -0.000 0.000 0.291 41 I C -0.609 175.448 176.117 -0.100 0.000 0.992 41 I CA -0.658 60.599 61.300 -0.071 0.000 1.154 41 I CB 1.889 39.843 38.000 -0.076 0.000 1.315 41 I HN 0.626 nan 8.210 nan 0.000 0.448 42 I N 4.564 125.080 120.570 -0.090 0.000 2.378 42 I HA 0.511 4.681 4.170 -0.000 0.000 0.291 42 I C -0.638 175.406 176.117 -0.121 0.000 0.992 42 I CA 0.419 61.654 61.300 -0.110 0.000 1.154 42 I CB 1.903 39.858 38.000 -0.076 0.000 1.315 42 I HN 0.383 nan 8.210 nan 0.000 0.448 43 T N 6.218 120.658 114.554 -0.189 0.000 2.815 43 T HA 0.369 4.719 4.350 -0.000 0.000 0.289 43 T C -0.437 174.227 174.700 -0.060 0.000 1.000 43 T CA -0.395 61.608 62.100 -0.163 0.000 0.958 43 T CB 0.708 69.356 68.868 -0.366 0.000 0.944 43 T HN 0.653 nan 8.240 nan 0.000 0.442 44 E N 2.847 123.045 120.200 -0.002 0.000 2.301 44 E HA 0.376 4.726 4.350 -0.000 0.000 0.275 44 E C -0.552 176.089 176.600 0.068 0.000 1.030 44 E CA -0.372 56.041 56.400 0.021 0.000 0.852 44 E CB 1.224 30.932 29.700 0.013 0.000 1.060 44 E HN 0.449 nan 8.360 nan 0.000 0.401 45 M N 2.472 122.103 119.600 0.052 0.000 2.072 45 M HA 0.301 4.781 4.480 -0.000 0.000 0.331 45 M C -0.384 175.964 176.300 0.081 0.000 1.004 45 M CA -0.379 54.973 55.300 0.086 0.000 0.952 45 M CB 1.575 34.177 32.600 0.003 0.000 1.511 45 M HN 0.550 nan 8.290 nan 0.000 0.422 46 A N 2.672 125.544 122.820 0.087 0.000 2.448 46 A HA 0.400 4.720 4.320 -0.000 0.000 0.239 46 A C 1.369 178.908 177.584 -0.076 0.000 1.080 46 A CA 0.463 52.458 52.037 -0.070 0.000 0.779 46 A CB 0.171 18.986 19.000 -0.308 0.000 1.026 46 A HN 0.973 nan 8.150 nan 0.000 0.499 47 K N 1.022 121.370 120.400 -0.087 0.000 2.218 47 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 47 K C 1.436 178.019 176.600 -0.027 0.000 1.046 47 K CA 2.252 58.520 56.287 -0.032 0.000 0.933 47 K CB -0.831 31.646 32.500 -0.037 0.000 0.728 47 K HN 1.587 nan 8.250 nan 0.000 0.454 48 G N -1.407 107.324 108.800 -0.116 0.000 3.690 48 G HA2 0.293 4.253 3.960 -0.000 0.000 0.283 48 G HA3 0.293 4.253 3.960 -0.000 0.000 0.283 48 G C 0.377 175.354 174.900 0.127 0.000 1.057 48 G CA 0.079 45.161 45.100 -0.030 0.000 0.821 48 G HN 0.756 nan 8.290 nan 0.000 0.526 49 H N -1.062 118.059 119.070 0.085 0.000 2.784 49 H HA 0.298 4.854 4.556 -0.000 0.000 0.273 49 H C -0.986 174.448 175.328 0.176 0.000 1.112 49 H CA -0.528 55.576 56.048 0.094 0.000 1.162 49 H CB 1.024 30.831 29.762 0.075 0.000 1.586 49 H HN 0.237 nan 8.280 nan 0.000 0.548 50 F N 1.278 121.285 119.950 0.095 0.000 2.562 50 F HA 0.575 5.102 4.527 -0.000 0.000 0.319 50 F C -0.560 175.253 175.800 0.022 0.000 1.154 50 F CA -0.932 57.091 58.000 0.038 0.000 0.931 50 F CB 1.536 40.555 39.000 0.032 0.000 1.198 50 F HN -0.074 nan 8.300 nan 0.000 0.444 51 G N 6.165 114.730 108.800 -0.392 0.000 2.495 51 G HA2 0.660 4.620 3.960 -0.000 0.000 0.318 51 G HA3 0.660 4.620 3.960 -0.000 0.000 0.318 51 G C -1.700 172.851 174.900 -0.583 0.000 1.257 51 G CA -0.729 44.112 45.100 -0.430 0.000 0.962 51 G HN 0.635 nan 8.290 nan 0.000 0.483 52 I N 1.622 121.916 120.570 -0.460 0.000 2.411 52 I HA 0.438 4.608 4.170 -0.000 0.000 0.284 52 I C 0.990 177.008 176.117 -0.164 0.000 1.012 52 I CA -0.139 60.977 61.300 -0.307 0.000 1.119 52 I CB 1.879 39.700 38.000 -0.297 0.000 1.261 52 I HN 0.902 nan 8.210 nan 0.000 0.448 53 G N 4.152 112.887 108.800 -0.110 0.000 2.179 53 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.257 53 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.257 53 G C 0.991 175.852 174.900 -0.066 0.000 1.010 53 G CA 0.406 45.464 45.100 -0.071 0.000 0.736 53 G HN 1.458 nan 8.290 nan 0.000 0.513 54 G N -1.806 106.948 108.800 -0.078 0.000 2.225 54 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 54 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 54 G C 0.368 175.231 174.900 -0.062 0.000 0.988 54 G CA 1.167 46.232 45.100 -0.060 0.000 0.625 54 G HN 0.917 nan 8.290 nan 0.000 0.527 55 E N -0.169 119.984 120.200 -0.078 0.000 2.322 55 E HA 0.691 5.041 4.350 -0.000 0.000 0.257 55 E C 0.913 177.451 176.600 -0.104 0.000 1.155 55 E CA -0.865 55.490 56.400 -0.075 0.000 0.936 55 E CB 0.420 30.077 29.700 -0.072 0.000 1.130 55 E HN 0.342 nan 8.360 nan 0.000 0.465 56 L N 1.026 122.200 121.223 -0.083 0.000 2.371 56 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 56 L C 1.364 178.159 176.870 -0.126 0.000 1.124 56 L CA -0.066 54.718 54.840 -0.094 0.000 0.816 56 L CB 1.134 43.168 42.059 -0.041 0.000 1.129 56 L HN 0.642 nan 8.230 nan 0.000 0.448 57 A N 2.255 124.960 122.820 -0.192 0.000 1.877 57 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 57 A C 2.479 180.042 177.584 -0.035 0.000 1.186 57 A CA 2.049 53.984 52.037 -0.171 0.000 0.620 57 A CB -1.104 17.782 19.000 -0.189 0.000 0.822 57 A HN 0.987 nan 8.150 nan 0.000 0.443 58 S N -0.160 115.541 115.700 0.002 0.000 2.381 58 S HA -0.233 4.237 4.470 -0.000 0.000 0.230 58 S C 2.140 176.737 174.600 -0.005 0.000 1.052 58 S CA 3.647 61.854 58.200 0.012 0.000 1.068 58 S CB -0.818 nan 63.200 nan 0.000 0.918 58 S HN 0.927 nan 8.310 nan 0.000 0.448 59 K N 1.292 121.680 120.400 -0.020 0.000 1.968 59 K HA 0.202 4.522 4.320 -0.000 0.000 0.215 59 K C 2.606 179.192 176.600 -0.022 0.000 1.040 59 K CA 2.232 58.506 56.287 -0.021 0.000 0.959 59 K CB -1.838 30.647 32.500 -0.026 0.000 0.740 59 K HN 1.144 nan 8.250 nan 0.000 0.443 60 V N -2.792 117.100 119.914 -0.036 0.000 2.214 60 V HA 0.254 4.374 4.120 -0.000 0.000 0.245 60 V C 1.442 177.523 176.094 -0.021 0.000 1.047 60 V CA 3.464 65.745 62.300 -0.032 0.000 0.998 60 V CB -1.638 30.157 31.823 -0.047 0.000 0.633 60 V HN 1.850 nan 8.190 nan 0.000 0.446 61 R N 0.000 120.485 120.500 -0.026 0.000 2.786 61 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 61 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 61 R CB 0.000 30.305 30.300 0.008 0.000 0.687 61 R HN 0.000 nan 8.270 nan 0.000 0.535