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 1wr6_1_G DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LR 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.222 176.300 -0.130 0.000 0.000 1 M CA 0.000 55.248 55.300 -0.086 0.000 0.000 1 M CB 0.000 32.548 32.600 -0.087 0.000 0.000 2 Q N 3.291 122.987 119.800 -0.173 0.000 2.282 2 Q HA 0.867 5.207 4.340 -0.000 0.000 0.260 2 Q C -0.864 174.835 176.000 -0.501 0.000 0.964 2 Q CA -0.928 54.712 55.803 -0.271 0.000 0.880 2 Q CB 2.257 30.860 28.738 -0.225 0.000 1.286 2 Q HN 0.801 nan 8.270 nan 0.000 0.445 3 I N -1.710 118.540 120.570 -0.534 0.000 3.100 3 I HA 0.698 4.868 4.170 -0.000 0.000 0.312 3 I C -1.103 174.493 176.117 -0.868 0.000 1.063 3 I CA -1.529 59.364 61.300 -0.678 0.000 1.031 3 I CB 1.436 39.225 38.000 -0.352 0.000 1.243 3 I HN 0.551 nan 8.210 nan 0.000 0.483 4 F N 1.391 121.303 119.950 -0.062 0.000 2.546 4 F HA 0.708 5.236 4.527 0.000 0.000 0.320 4 F C -0.418 175.328 175.800 -0.089 0.000 1.076 4 F CA -1.082 56.881 58.000 -0.063 0.000 0.928 4 F CB 2.205 41.173 39.000 -0.054 0.000 1.189 4 F HN 0.080 nan 8.300 nan 0.000 0.465 5 V N 2.386 122.360 119.914 0.100 0.000 2.525 5 V HA 0.406 4.526 4.120 -0.000 0.000 0.299 5 V C -0.694 175.410 176.094 0.016 0.000 1.034 5 V CA -0.887 61.417 62.300 0.008 0.000 0.863 5 V CB 1.787 33.607 31.823 -0.005 0.000 0.999 5 V HN 0.603 nan 8.190 nan 0.000 0.423 6 K N 3.362 123.734 120.400 -0.046 0.000 2.206 6 K HA 0.690 5.010 4.320 -0.000 0.000 0.264 6 K C 0.218 176.868 176.600 0.083 0.000 0.967 6 K CA -0.198 56.094 56.287 0.009 0.000 0.844 6 K CB 1.536 34.025 32.500 -0.019 0.000 1.099 6 K HN 0.873 nan 8.250 nan 0.000 0.441 7 T N 0.768 115.368 114.554 0.075 0.000 2.862 7 T HA 0.273 4.623 4.350 -0.000 0.000 0.276 7 T C 1.392 176.144 174.700 0.086 0.000 0.974 7 T CA -0.807 61.339 62.100 0.076 0.000 0.966 7 T CB 0.575 69.471 68.868 0.046 0.000 1.072 7 T HN 0.508 nan 8.240 nan 0.000 0.538 8 L N 0.696 121.957 121.223 0.064 0.000 2.141 8 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 8 L C 3.021 179.911 176.870 0.033 0.000 1.094 8 L CA 1.628 56.494 54.840 0.045 0.000 0.763 8 L CB -0.884 41.191 42.059 0.026 0.000 0.908 8 L HN 0.998 nan 8.230 nan 0.000 0.437 9 T N -3.534 111.038 114.554 0.029 0.000 3.113 9 T HA 0.061 4.411 4.350 -0.000 0.000 0.263 9 T C 1.463 176.177 174.700 0.022 0.000 1.143 9 T CA 0.686 62.799 62.100 0.021 0.000 1.090 9 T CB 0.109 68.987 68.868 0.017 0.000 0.922 9 T HN 0.523 nan 8.240 nan 0.000 0.521 10 G N 0.882 109.702 108.800 0.033 0.000 2.175 10 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 10 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 10 G C -0.010 174.903 174.900 0.022 0.000 0.982 10 G CA -0.049 45.069 45.100 0.030 0.000 0.641 10 G HN 0.644 nan 8.290 nan 0.000 0.527 11 K N 0.890 121.304 120.400 0.023 0.000 2.185 11 K HA 0.537 4.857 4.320 -0.000 0.000 0.271 11 K C -0.098 176.515 176.600 0.022 0.000 1.013 11 K CA 0.199 56.496 56.287 0.018 0.000 0.943 11 K CB 0.796 33.307 32.500 0.018 0.000 0.998 11 K HN 0.125 nan 8.250 nan 0.000 0.468 12 T N 2.511 117.076 114.554 0.018 0.000 2.823 12 T HA 0.465 4.815 4.350 -0.000 0.000 0.279 12 T C -0.005 174.728 174.700 0.055 0.000 0.998 12 T CA -0.649 61.470 62.100 0.033 0.000 0.994 12 T CB 0.754 69.624 68.868 0.003 0.000 0.960 12 T HN 0.326 nan 8.240 nan 0.000 0.448 13 I N 2.487 123.102 120.570 0.074 0.000 2.404 13 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 13 I C 0.158 176.339 176.117 0.107 0.000 0.992 13 I CA -0.672 60.667 61.300 0.066 0.000 1.149 13 I CB 1.826 39.848 38.000 0.035 0.000 1.315 13 I HN 0.513 nan 8.210 nan 0.000 0.446 14 T N 7.125 121.739 114.554 0.101 0.000 2.794 14 T HA 0.658 5.008 4.350 -0.000 0.000 0.280 14 T C -0.231 174.464 174.700 -0.008 0.000 0.987 14 T CA -0.447 61.712 62.100 0.098 0.000 0.993 14 T CB 1.132 70.099 68.868 0.166 0.000 0.939 14 T HN 0.276 nan 8.240 nan 0.000 0.449 15 L N 2.158 123.327 121.223 -0.090 0.000 2.323 15 L HA 0.569 4.909 4.340 -0.000 0.000 0.265 15 L C -0.151 176.648 176.870 -0.118 0.000 1.012 15 L CA -1.167 53.619 54.840 -0.089 0.000 0.820 15 L CB 1.899 43.904 42.059 -0.089 0.000 1.334 15 L HN 0.414 nan 8.230 nan 0.000 0.427 16 E N 2.681 122.832 120.200 -0.083 0.000 2.073 16 E HA 0.422 4.772 4.350 -0.000 0.000 0.269 16 E C -0.639 175.916 176.600 -0.076 0.000 0.917 16 E CA -0.155 56.198 56.400 -0.079 0.000 0.757 16 E CB 1.851 31.520 29.700 -0.051 0.000 1.111 16 E HN 0.409 nan 8.360 nan 0.000 0.410 17 V N -0.384 119.475 119.914 -0.092 0.000 3.139 17 V HA 0.692 4.812 4.120 -0.000 0.000 0.310 17 V C -0.287 175.765 176.094 -0.070 0.000 1.260 17 V CA -0.886 61.366 62.300 -0.080 0.000 1.064 17 V CB 2.599 34.363 31.823 -0.098 0.000 1.160 17 V HN 0.305 nan 8.190 nan 0.000 0.470 18 E N -0.267 119.896 120.200 -0.061 0.000 2.366 18 E HA 0.414 4.764 4.350 -0.000 0.000 0.278 18 E C -2.518 174.053 176.600 -0.048 0.000 0.923 18 E CA -1.714 54.656 56.400 -0.050 0.000 0.761 18 E CB 2.237 31.915 29.700 -0.037 0.000 1.231 18 E HN 0.422 nan 8.360 nan 0.000 0.443 19 P HA -0.178 nan 4.420 nan 0.000 0.217 19 P C 1.140 178.424 177.300 -0.027 0.000 1.148 19 P CA 1.536 64.614 63.100 -0.038 0.000 0.828 19 P CB 0.244 31.925 31.700 -0.032 0.000 0.783 20 S N -2.686 112.999 115.700 -0.025 0.000 2.607 20 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 20 S C 0.694 175.285 174.600 -0.015 0.000 0.969 20 S CA 0.100 58.289 58.200 -0.019 0.000 0.927 20 S CB -0.822 62.368 63.200 -0.018 0.000 0.772 20 S HN 0.033 nan 8.310 nan 0.000 0.533 21 D N 3.491 123.879 120.400 -0.020 0.000 2.345 21 D HA 0.251 4.891 4.640 -0.000 0.000 0.247 21 D C 0.626 176.924 176.300 -0.004 0.000 1.108 21 D CA 0.350 54.340 54.000 -0.017 0.000 0.894 21 D CB 1.581 42.364 40.800 -0.029 0.000 1.203 21 D HN 0.468 nan 8.370 nan 0.000 0.430 22 T N -0.616 113.941 114.554 0.003 0.000 2.816 22 T HA 0.171 4.521 4.350 -0.000 0.000 0.282 22 T C 1.780 176.491 174.700 0.019 0.000 0.993 22 T CA -0.842 61.272 62.100 0.022 0.000 0.994 22 T CB 0.863 69.743 68.868 0.020 0.000 1.025 22 T HN 0.111 nan 8.240 nan 0.000 0.529 23 I N 0.395 120.990 120.570 0.042 0.000 2.315 23 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 23 I C 2.556 178.675 176.117 0.004 0.000 1.117 23 I CA 1.303 62.613 61.300 0.017 0.000 1.404 23 I CB -1.367 36.652 38.000 0.032 0.000 1.071 23 I HN 0.913 nan 8.210 nan 0.000 0.419 24 E N 0.973 121.181 120.200 0.013 0.000 2.077 24 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 24 E C 1.960 178.559 176.600 -0.002 0.000 0.989 24 E CA 1.635 58.039 56.400 0.007 0.000 0.800 24 E CB -0.024 29.682 29.700 0.010 0.000 0.746 24 E HN 0.404 nan 8.360 nan 0.000 0.452 25 N N -0.425 118.273 118.700 -0.004 0.000 2.216 25 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 25 N C 1.658 177.157 175.510 -0.018 0.000 1.017 25 N CA 1.081 54.125 53.050 -0.010 0.000 0.861 25 N CB 0.102 38.582 38.487 -0.011 0.000 0.986 25 N HN 0.005 nan 8.380 nan 0.000 0.428 26 V N 0.670 120.570 119.914 -0.023 0.000 2.407 26 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 26 V C 2.139 178.217 176.094 -0.027 0.000 1.055 26 V CA 1.546 63.825 62.300 -0.035 0.000 1.049 26 V CB -0.439 31.354 31.823 -0.051 0.000 0.662 26 V HN 0.338 nan 8.190 nan 0.000 0.455 27 K N 0.224 120.613 120.400 -0.019 0.000 2.097 27 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 27 K C 2.305 178.899 176.600 -0.010 0.000 1.049 27 K CA 1.372 57.651 56.287 -0.013 0.000 0.933 27 K CB -0.408 32.087 32.500 -0.008 0.000 0.717 27 K HN 0.475 nan 8.250 nan 0.000 0.442 28 A N 1.795 124.609 122.820 -0.010 0.000 1.933 28 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 28 A C 1.821 179.399 177.584 -0.010 0.000 1.175 28 A CA 1.577 53.609 52.037 -0.008 0.000 0.628 28 A CB -0.268 18.728 19.000 -0.008 0.000 0.814 28 A HN 0.201 nan 8.150 nan 0.000 0.444 29 K N -0.395 119.996 120.400 -0.015 0.000 2.057 29 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 29 K C 1.768 178.360 176.600 -0.013 0.000 1.050 29 K CA 1.404 57.681 56.287 -0.017 0.000 0.935 29 K CB -0.348 32.137 32.500 -0.025 0.000 0.715 29 K HN 0.499 nan 8.250 nan 0.000 0.439 30 I N 1.475 122.037 120.570 -0.013 0.000 2.208 30 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 30 I C 2.854 178.969 176.117 -0.004 0.000 1.097 30 I CA 1.347 62.642 61.300 -0.008 0.000 1.363 30 I CB -0.252 37.743 38.000 -0.008 0.000 1.051 30 I HN 0.317 nan 8.210 nan 0.000 0.413 31 Q N 0.808 120.605 119.800 -0.004 0.000 2.124 31 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 31 Q C 1.684 177.683 176.000 -0.002 0.000 0.977 31 Q CA 1.875 57.677 55.803 -0.002 0.000 0.850 31 Q CB 0.048 28.785 28.738 -0.002 0.000 0.901 31 Q HN 0.427 nan 8.270 nan 0.000 0.429 32 D N 0.377 120.775 120.400 -0.004 0.000 2.104 32 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 32 D C 1.649 177.948 176.300 -0.002 0.000 0.994 32 D CA 1.388 55.385 54.000 -0.004 0.000 0.830 32 D CB 0.057 40.853 40.800 -0.006 0.000 0.959 32 D HN 0.296 nan 8.370 nan 0.000 0.452 33 K N -0.093 120.306 120.400 -0.002 0.000 2.137 33 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 33 K C 1.557 178.159 176.600 0.003 0.000 1.052 33 K CA 0.657 56.944 56.287 0.001 0.000 0.961 33 K CB 0.356 32.857 32.500 0.001 0.000 0.741 33 K HN 0.021 nan 8.250 nan 0.000 0.452 34 E N -0.846 119.356 120.200 0.003 0.000 2.447 34 E HA 0.074 4.424 4.350 -0.000 0.000 0.204 34 E C 1.030 177.633 176.600 0.004 0.000 0.977 34 E CA 0.570 56.974 56.400 0.005 0.000 0.950 34 E CB 1.241 30.945 29.700 0.007 0.000 0.975 34 E HN 0.421 nan 8.360 nan 0.000 0.496 35 G N 1.932 110.734 108.800 0.003 0.000 2.176 35 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 35 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 35 G C 0.357 175.259 174.900 0.003 0.000 0.979 35 G CA 0.191 45.292 45.100 0.003 0.000 0.641 35 G HN 0.246 nan 8.290 nan 0.000 0.530 36 I N 2.322 122.894 120.570 0.004 0.000 2.452 36 I HA 0.234 4.404 4.170 -0.000 0.000 0.287 36 I C -1.781 174.338 176.117 0.003 0.000 1.079 36 I CA -1.961 59.342 61.300 0.004 0.000 1.387 36 I CB 1.051 39.055 38.000 0.006 0.000 1.404 36 I HN -0.109 nan 8.210 nan 0.000 0.522 37 P HA 0.098 nan 4.420 nan 0.000 0.271 37 P C -2.067 175.235 177.300 0.003 0.000 1.216 37 P CA -1.027 62.074 63.100 0.003 0.000 0.776 37 P CB 0.330 32.032 31.700 0.003 0.000 0.881 38 P HA -0.219 nan 4.420 nan 0.000 0.216 38 P C 1.019 178.321 177.300 0.004 0.000 1.153 38 P CA 1.586 64.688 63.100 0.002 0.000 0.858 38 P CB -0.263 31.438 31.700 0.002 0.000 0.789 39 D N -0.490 119.913 120.400 0.005 0.000 2.263 39 D HA -0.209 4.431 4.640 -0.000 0.000 0.208 39 D C 1.536 177.839 176.300 0.006 0.000 0.971 39 D CA 1.096 55.100 54.000 0.006 0.000 0.867 39 D CB -0.798 40.005 40.800 0.005 0.000 0.929 39 D HN 0.335 nan 8.370 nan 0.000 0.492 40 Q N -0.115 119.689 119.800 0.006 0.000 2.424 40 Q HA 0.059 4.399 4.340 -0.000 0.000 0.204 40 Q C 0.439 176.444 176.000 0.008 0.000 0.933 40 Q CA 0.242 56.048 55.803 0.007 0.000 0.929 40 Q CB 0.346 29.088 28.738 0.006 0.000 1.037 40 Q HN 0.433 nan 8.270 nan 0.000 0.511 41 Q N 0.622 120.426 119.800 0.007 0.000 2.235 41 Q HA 0.479 4.819 4.340 -0.000 0.000 0.250 41 Q C -0.792 175.212 176.000 0.007 0.000 0.909 41 Q CA -0.059 55.748 55.803 0.008 0.000 0.910 41 Q CB 1.389 30.130 28.738 0.004 0.000 1.223 41 Q HN -0.026 nan 8.270 nan 0.000 0.432 42 R N 1.737 122.243 120.500 0.010 0.000 2.564 42 R HA 0.505 4.845 4.340 -0.000 0.000 0.284 42 R C -1.364 174.945 176.300 0.014 0.000 1.031 42 R CA -0.411 55.694 56.100 0.009 0.000 0.904 42 R CB 1.510 31.817 30.300 0.011 0.000 1.199 42 R HN 0.451 nan 8.270 nan 0.000 0.443 43 L N 4.085 125.309 121.223 0.002 0.000 2.346 43 L HA 0.655 4.995 4.340 -0.000 0.000 0.274 43 L C -0.594 176.284 176.870 0.012 0.000 1.007 43 L CA -0.818 54.026 54.840 0.008 0.000 0.818 43 L CB 1.830 43.872 42.059 -0.028 0.000 1.284 43 L HN 0.477 nan 8.230 nan 0.000 0.424 44 I N 2.221 122.837 120.570 0.076 0.000 2.545 44 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 44 I C -1.359 174.888 176.117 0.217 0.000 1.040 44 I CA -0.456 60.905 61.300 0.100 0.000 1.068 44 I CB 2.399 40.455 38.000 0.093 0.000 1.251 44 I HN 0.334 nan 8.210 nan 0.000 0.424 45 F N 5.717 125.653 119.950 -0.024 0.000 2.585 45 F HA 0.650 5.177 4.527 -0.000 0.000 0.319 45 F C 0.351 176.162 175.800 0.019 0.000 1.165 45 F CA -0.734 57.269 58.000 0.004 0.000 0.949 45 F CB 1.718 40.680 39.000 -0.063 0.000 1.218 45 F HN 0.644 nan 8.300 nan 0.000 0.453 46 A N 3.987 126.493 122.820 -0.524 0.000 2.667 46 A HA 0.192 4.512 4.320 -0.000 0.000 0.298 46 A C 1.637 179.130 177.584 -0.151 0.000 1.483 46 A CA 1.425 53.225 52.037 -0.395 0.000 0.738 46 A CB -2.098 16.613 19.000 -0.481 0.000 1.067 46 A HN 2.721 nan 8.150 nan 0.000 0.451 47 G N -1.523 107.219 108.800 -0.097 0.000 2.196 47 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.268 47 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.268 47 G C 0.197 175.085 174.900 -0.020 0.000 0.975 47 G CA 1.346 46.414 45.100 -0.053 0.000 0.648 47 G HN 1.202 nan 8.290 nan 0.000 0.538 48 K N 0.180 120.578 120.400 -0.004 0.000 2.203 48 K HA 0.460 4.780 4.320 -0.000 0.000 0.251 48 K C 0.012 176.616 176.600 0.007 0.000 0.944 48 K CA -0.739 55.561 56.287 0.022 0.000 0.829 48 K CB 1.730 34.269 32.500 0.065 0.000 1.125 48 K HN 0.346 nan 8.250 nan 0.000 0.430 49 Q N 2.359 122.163 119.800 0.006 0.000 2.288 49 Q HA 0.268 4.608 4.340 -0.000 0.000 0.254 49 Q C -0.777 175.185 176.000 -0.063 0.000 0.932 49 Q CA -0.427 55.368 55.803 -0.014 0.000 0.902 49 Q CB 0.707 29.449 28.738 0.007 0.000 1.203 49 Q HN 0.452 nan 8.270 nan 0.000 0.415 50 L N 3.822 124.958 121.223 -0.144 0.000 2.276 50 L HA 0.272 4.612 4.340 -0.000 0.000 0.286 50 L C 0.190 177.026 176.870 -0.057 0.000 1.061 50 L CA -0.612 54.050 54.840 -0.296 0.000 0.807 50 L CB 0.981 42.774 42.059 -0.444 0.000 1.177 50 L HN 0.513 nan 8.230 nan 0.000 0.429 51 E N 2.104 122.369 120.200 0.109 0.000 2.338 51 E HA 0.017 4.367 4.350 -0.000 0.000 0.272 51 E C 0.264 176.935 176.600 0.118 0.000 1.029 51 E CA -0.223 56.255 56.400 0.132 0.000 0.872 51 E CB 1.196 31.000 29.700 0.174 0.000 1.015 51 E HN 0.448 nan 8.360 nan 0.000 0.417 52 D N 2.705 123.146 120.400 0.067 0.000 2.133 52 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 52 D C 1.692 178.028 176.300 0.060 0.000 0.997 52 D CA 1.687 55.717 54.000 0.050 0.000 0.840 52 D CB -0.184 40.635 40.800 0.031 0.000 0.947 52 D HN 0.688 nan 8.370 nan 0.000 0.452 53 G N 1.579 110.415 108.800 0.061 0.000 2.459 53 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 53 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 53 G C 0.933 175.866 174.900 0.054 0.000 1.183 53 G CA 0.292 45.420 45.100 0.046 0.000 0.776 53 G HN 0.131 nan 8.290 nan 0.000 0.552 54 R N 0.813 121.366 120.500 0.088 0.000 2.811 54 R HA 0.216 4.556 4.340 -0.000 0.000 0.265 54 R C 0.681 177.048 176.300 0.112 0.000 1.026 54 R CA 0.427 56.567 56.100 0.067 0.000 1.142 54 R CB -0.495 29.823 30.300 0.029 0.000 1.027 54 R HN 0.403 nan 8.270 nan 0.000 0.465 55 T N -2.475 112.109 114.554 0.051 0.000 2.952 55 T HA 0.347 4.697 4.350 -0.000 0.000 0.286 55 T C 1.758 176.520 174.700 0.104 0.000 1.024 55 T CA -0.952 61.182 62.100 0.058 0.000 1.029 55 T CB 0.934 69.807 68.868 0.008 0.000 1.094 55 T HN 0.427 nan 8.240 nan 0.000 0.515 56 L N 1.134 122.398 121.223 0.068 0.000 2.129 56 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 56 L C 3.096 179.986 176.870 0.035 0.000 1.087 56 L CA 1.596 56.465 54.840 0.049 0.000 0.757 56 L CB -0.710 41.322 42.059 -0.045 0.000 0.896 56 L HN 0.899 nan 8.230 nan 0.000 0.434 57 S N -0.430 115.272 115.700 0.003 0.000 2.382 57 S HA -0.202 4.268 4.470 -0.000 0.000 0.228 57 S C 1.617 176.200 174.600 -0.029 0.000 1.027 57 S CA 1.453 59.645 58.200 -0.014 0.000 0.991 57 S CB -0.229 62.958 63.200 -0.022 0.000 0.823 57 S HN 0.438 nan 8.310 nan 0.000 0.469 58 D N -0.462 119.897 120.400 -0.069 0.000 2.264 58 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 58 D C 0.456 176.592 176.300 -0.274 0.000 0.966 58 D CA 0.910 54.795 54.000 -0.192 0.000 0.864 58 D CB -0.085 40.542 40.800 -0.288 0.000 0.933 58 D HN 0.591 nan 8.370 nan 0.000 0.499 59 Y N 0.643 120.946 120.300 0.005 0.000 2.571 59 Y HA 0.098 4.648 4.550 0.000 0.000 0.275 59 Y C 0.216 176.154 175.900 0.063 0.000 1.179 59 Y CA -0.553 57.575 58.100 0.046 0.000 1.242 59 Y CB -0.056 38.428 38.460 0.039 0.000 1.126 59 Y HN -0.167 nan 8.280 nan 0.000 0.524 60 N N 0.803 119.574 118.700 0.119 0.000 2.716 60 N HA -0.235 4.505 4.740 -0.000 0.000 0.250 60 N C -0.669 174.892 175.510 0.085 0.000 1.033 60 N CA 0.897 54.006 53.050 0.098 0.000 0.727 60 N CB -1.684 36.879 38.487 0.127 0.000 0.950 60 N HN 0.441 nan 8.380 nan 0.000 0.541 61 I N 0.753 121.300 120.570 -0.039 0.000 2.342 61 I HA 0.112 4.282 4.170 -0.000 0.000 0.291 61 I C 0.869 176.905 176.117 -0.136 0.000 1.010 61 I CA -0.174 60.974 61.300 -0.252 0.000 1.308 61 I CB 0.966 38.675 38.000 -0.484 0.000 1.400 61 I HN 0.033 nan 8.210 nan 0.000 0.488 62 Q N 5.227 124.969 119.800 -0.097 0.000 2.572 62 Q HA 0.403 4.743 4.340 -0.000 0.000 0.284 62 Q C -0.714 175.242 176.000 -0.075 0.000 1.091 62 Q CA -1.218 54.552 55.803 -0.057 0.000 0.840 62 Q CB 1.703 30.440 28.738 -0.001 0.000 1.433 62 Q HN 0.439 nan 8.270 nan 0.000 0.471 63 K N 0.805 121.169 120.400 -0.061 0.000 2.559 63 K HA -0.121 4.199 4.320 -0.000 0.000 0.279 63 K C -0.223 176.349 176.600 -0.046 0.000 0.967 63 K CA 0.358 56.599 56.287 -0.078 0.000 1.000 63 K CB 0.359 32.831 32.500 -0.048 0.000 0.890 63 K HN 0.718 nan 8.250 nan 0.000 0.501 64 E N -0.570 119.569 120.200 -0.102 0.000 3.799 64 E HA -0.179 4.171 4.350 -0.000 0.000 0.320 64 E C -0.830 175.868 176.600 0.164 0.000 0.760 64 E CA 1.476 57.921 56.400 0.075 0.000 1.153 64 E CB -1.221 28.597 29.700 0.197 0.000 1.589 64 E HN 0.684 nan 8.360 nan 0.000 0.448 65 S N 0.069 115.779 115.700 0.017 0.000 2.573 65 S HA 0.308 4.778 4.470 -0.000 0.000 0.277 65 S C 0.166 174.830 174.600 0.108 0.000 1.346 65 S CA 0.472 58.720 58.200 0.080 0.000 1.034 65 S CB 1.166 64.309 63.200 -0.094 0.000 0.879 65 S HN 0.204 nan 8.310 nan 0.000 0.528 66 T N 3.472 118.154 114.554 0.214 0.000 2.786 66 T HA 0.489 4.839 4.350 -0.000 0.000 0.283 66 T C -0.256 174.483 174.700 0.065 0.000 0.992 66 T CA -0.487 61.700 62.100 0.145 0.000 0.954 66 T CB 0.348 69.283 68.868 0.111 0.000 0.934 66 T HN 0.324 nan 8.240 nan 0.000 0.440 67 L N 2.942 124.133 121.223 -0.053 0.000 2.352 67 L HA 0.571 4.911 4.340 -0.000 0.000 0.269 67 L C 0.166 176.908 176.870 -0.213 0.000 1.034 67 L CA -1.188 53.632 54.840 -0.034 0.000 0.806 67 L CB 1.031 43.054 42.059 -0.059 0.000 1.244 67 L HN 0.526 nan 8.230 nan 0.000 0.447 68 H N 1.878 121.002 119.070 0.091 0.000 2.489 68 H HA 0.388 4.944 4.556 -0.000 0.000 0.343 68 H C -1.018 174.329 175.328 0.033 0.000 1.086 68 H CA -0.683 55.400 56.048 0.058 0.000 1.198 68 H CB 2.644 32.436 29.762 0.049 0.000 1.490 68 H HN 0.219 nan 8.280 nan 0.000 0.504 69 L N 4.017 125.317 121.223 0.129 0.000 2.295 69 L HA 0.405 4.745 4.340 -0.000 0.000 0.285 69 L C -1.035 175.877 176.870 0.069 0.000 1.035 69 L CA -0.472 54.413 54.840 0.074 0.000 0.806 69 L CB 1.152 43.238 42.059 0.045 0.000 1.214 69 L HN 0.302 nan 8.230 nan 0.000 0.426 70 V N 6.144 126.086 119.914 0.047 0.000 2.588 70 V HA 0.500 4.620 4.120 -0.000 0.000 0.304 70 V C -0.353 175.754 176.094 0.023 0.000 1.042 70 V CA -0.615 61.705 62.300 0.033 0.000 0.877 70 V CB 1.848 33.687 31.823 0.027 0.000 0.996 70 V HN 0.625 nan 8.190 nan 0.000 0.425 71 L N 4.224 125.458 121.223 0.018 0.000 2.334 71 L HA 0.646 4.986 4.340 -0.000 0.000 0.276 71 L C 0.616 177.493 176.870 0.011 0.000 1.014 71 L CA -0.769 54.080 54.840 0.014 0.000 0.815 71 L CB 1.677 43.743 42.059 0.013 0.000 1.268 71 L HN 0.576 nan 8.230 nan 0.000 0.428 72 R N 0.000 120.505 120.500 0.009 0.000 2.786 72 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 72 R CA 0.000 56.104 56.100 0.007 0.000 0.921 72 R CB 0.000 30.304 30.300 0.007 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535