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 2ak5_1_A DATA FIRST_RESID 6 DATA SEQUENCE NSQLVVRAKF NFQQTNEDEL SFSKGDVIHV TRVEEGGWWE GTHNGRTGWF DATA SEQUENCE PSNYVREIKP 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.529 175.510 0.032 0.000 1.280 6 N CA 0.000 53.062 53.050 0.019 0.000 0.885 6 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 7 S N 1.127 116.858 115.700 0.053 0.000 2.499 7 S HA 0.326 4.796 4.470 0.000 0.000 0.275 7 S C 0.211 174.939 174.600 0.213 0.000 1.257 7 S CA 0.051 58.303 58.200 0.086 0.000 1.050 7 S CB 0.550 63.755 63.200 0.007 0.000 0.937 7 S HN 0.312 nan 8.310 nan 0.000 0.490 8 Q N 3.002 122.865 119.800 0.105 0.000 2.198 8 Q HA 0.244 4.584 4.340 0.000 0.000 0.209 8 Q C -0.710 175.321 176.000 0.051 0.000 0.848 8 Q CA -0.358 55.478 55.803 0.056 0.000 0.974 8 Q CB 0.524 29.271 28.738 0.015 0.000 1.115 8 Q HN 0.565 nan 8.270 nan 0.000 0.494 9 L N 1.360 122.648 121.223 0.108 0.000 2.281 9 L HA 0.301 4.641 4.340 0.000 0.000 0.285 9 L C -0.911 176.060 176.870 0.168 0.000 1.074 9 L CA -0.249 54.651 54.840 0.100 0.000 0.817 9 L CB 1.082 43.171 42.059 0.050 0.000 1.168 9 L HN -0.230 nan 8.230 nan 0.000 0.434 10 V N 5.944 125.918 119.914 0.100 0.000 2.588 10 V HA 0.690 4.811 4.120 0.000 0.000 0.304 10 V C -0.321 175.818 176.094 0.074 0.000 1.042 10 V CA -0.541 61.809 62.300 0.083 0.000 0.877 10 V CB 1.957 33.776 31.823 -0.008 0.000 0.996 10 V HN 0.683 nan 8.190 nan 0.000 0.425 11 V N 2.376 122.328 119.914 0.063 0.000 3.074 11 V HA 0.824 4.944 4.120 0.000 0.000 0.314 11 V C -0.582 175.452 176.094 -0.099 0.000 1.117 11 V CA -1.153 61.159 62.300 0.020 0.000 1.014 11 V CB 2.059 33.941 31.823 0.097 0.000 1.057 11 V HN 0.958 nan 8.190 nan 0.000 0.438 12 R N 1.874 122.295 120.500 -0.132 0.000 2.562 12 R HA 0.815 5.155 4.340 0.000 0.000 0.298 12 R C -0.189 175.943 176.300 -0.280 0.000 0.961 12 R CA -0.054 55.927 56.100 -0.199 0.000 0.881 12 R CB 1.746 31.962 30.300 -0.140 0.000 1.159 12 R HN 1.359 nan 8.270 nan 0.000 0.450 13 A N 3.848 126.431 122.820 -0.396 0.000 2.492 13 A HA 0.157 4.477 4.320 0.000 0.000 0.254 13 A C 0.216 177.653 177.584 -0.245 0.000 1.091 13 A CA -0.151 51.645 52.037 -0.402 0.000 0.768 13 A CB 0.373 19.043 19.000 -0.550 0.000 1.028 13 A HN 1.002 nan 8.150 nan 0.000 0.498 14 K N 1.189 121.408 120.400 -0.302 0.000 2.186 14 K HA 0.148 4.468 4.320 0.000 0.000 0.202 14 K C -0.746 175.311 176.600 -0.905 0.000 1.052 14 K CA 0.972 56.840 56.287 -0.698 0.000 0.965 14 K CB 0.073 31.943 32.500 -1.050 0.000 0.746 14 K HN 0.728 nan 8.250 nan 0.000 0.457 15 F N -0.328 119.658 119.950 0.060 0.000 2.664 15 F HA 0.272 4.799 4.527 -0.000 0.000 0.317 15 F C -0.258 175.729 175.800 0.312 0.000 1.108 15 F CA -1.422 56.635 58.000 0.094 0.000 0.957 15 F CB 0.612 39.569 39.000 -0.072 0.000 1.365 15 F HN -0.248 nan 8.300 nan 0.000 0.475 16 N N 0.433 119.402 118.700 0.448 0.000 2.492 16 N HA 0.270 5.010 4.740 0.000 0.000 0.260 16 N C -1.603 174.152 175.510 0.408 0.000 1.215 16 N CA 0.013 53.276 53.050 0.354 0.000 0.923 16 N CB 0.711 39.319 38.487 0.201 0.000 1.092 16 N HN 0.403 nan 8.380 nan 0.000 0.448 17 F N 1.220 121.120 119.950 -0.083 0.000 2.539 17 F HA 0.209 4.736 4.527 -0.000 0.000 0.318 17 F C -0.675 174.949 175.800 -0.293 0.000 1.135 17 F CA -0.628 57.173 58.000 -0.331 0.000 0.915 17 F CB 1.536 39.954 39.000 -0.970 0.000 1.176 17 F HN 0.165 nan 8.300 nan 0.000 0.440 18 Q N 5.688 125.012 119.800 -0.794 0.000 2.307 18 Q HA 0.345 4.685 4.340 0.000 0.000 0.262 18 Q C -0.554 174.857 176.000 -0.981 0.000 0.961 18 Q CA -0.909 54.485 55.803 -0.681 0.000 0.882 18 Q CB 1.718 30.280 28.738 -0.294 0.000 1.264 18 Q HN 0.867 nan 8.270 nan 0.000 0.446 19 Q N 1.097 120.454 119.800 -0.739 0.000 2.361 19 Q HA 0.203 4.543 4.340 0.000 0.000 0.276 19 Q C 0.103 175.966 176.000 -0.228 0.000 1.022 19 Q CA 0.457 55.981 55.803 -0.465 0.000 0.898 19 Q CB 0.836 29.454 28.738 -0.199 0.000 1.246 19 Q HN 0.577 nan 8.270 nan 0.000 0.410 20 T N 1.546 116.042 114.554 -0.097 0.000 3.058 20 T HA 0.218 4.568 4.350 0.000 0.000 0.278 20 T C -0.577 174.104 174.700 -0.031 0.000 0.974 20 T CA -0.200 61.875 62.100 -0.043 0.000 0.893 20 T CB 0.187 69.061 68.868 0.008 0.000 1.138 20 T HN 0.607 nan 8.240 nan 0.000 0.529 21 N N -0.029 118.657 118.700 -0.024 0.000 2.329 21 N HA 0.143 4.883 4.740 0.000 0.000 0.282 21 N C 0.602 176.112 175.510 -0.000 0.000 1.198 21 N CA -0.166 52.865 53.050 -0.031 0.000 0.790 21 N CB 2.304 40.744 38.487 -0.077 0.000 1.579 21 N HN -0.186 nan 8.380 nan 0.000 0.475 22 E N -0.126 120.074 120.200 -0.000 0.000 2.130 22 E HA -0.190 4.161 4.350 0.000 0.000 0.196 22 E C 0.596 177.235 176.600 0.066 0.000 0.998 22 E CA 1.834 58.248 56.400 0.024 0.000 0.806 22 E CB -0.314 29.395 29.700 0.015 0.000 0.738 22 E HN 0.700 nan 8.360 nan 0.000 0.459 23 D N -0.174 120.277 120.400 0.084 0.000 2.325 23 D HA 0.016 4.657 4.640 0.000 0.000 0.225 23 D C 0.115 176.590 176.300 0.291 0.000 1.096 23 D CA -0.022 54.087 54.000 0.181 0.000 0.844 23 D CB -0.345 40.573 40.800 0.195 0.000 0.925 23 D HN 0.305 nan 8.370 nan 0.000 0.513 24 E N -0.039 120.303 120.200 0.236 0.000 2.277 24 E HA 0.360 4.710 4.350 0.000 0.000 0.274 24 E C -0.833 175.972 176.600 0.342 0.000 1.022 24 E CA -1.060 55.563 56.400 0.373 0.000 0.853 24 E CB 1.928 31.852 29.700 0.373 0.000 1.086 24 E HN 0.023 nan 8.360 nan 0.000 0.397 25 L N 2.532 124.060 121.223 0.508 0.000 2.287 25 L HA 0.241 4.581 4.340 0.000 0.000 0.280 25 L C -0.742 176.339 176.870 0.352 0.000 1.055 25 L CA 0.049 55.142 54.840 0.423 0.000 0.863 25 L CB 0.625 42.998 42.059 0.522 0.000 1.245 25 L HN 0.312 nan 8.230 nan 0.000 0.432 26 S N 4.845 120.590 115.700 0.074 0.000 2.564 26 S HA 0.633 5.103 4.470 0.000 0.000 0.278 26 S C -0.468 174.131 174.600 -0.002 0.000 1.333 26 S CA -0.033 58.061 58.200 -0.177 0.000 1.048 26 S CB 0.292 63.375 63.200 -0.194 0.000 0.900 26 S HN 0.513 nan 8.310 nan 0.000 0.505 27 F N -1.401 118.597 119.950 0.079 0.000 2.741 27 F HA 0.733 5.260 4.527 -0.000 0.000 0.313 27 F C -0.615 175.188 175.800 0.005 0.000 1.153 27 F CA -1.325 56.649 58.000 -0.043 0.000 0.931 27 F CB 0.622 39.512 39.000 -0.183 0.000 1.335 27 F HN 0.314 nan 8.300 nan 0.000 0.460 28 S N 0.387 116.259 115.700 0.287 0.000 2.608 28 S HA 0.402 4.872 4.470 0.000 0.000 0.291 28 S C -0.703 174.020 174.600 0.204 0.000 1.146 28 S CA -0.996 57.330 58.200 0.210 0.000 1.043 28 S CB 1.403 64.664 63.200 0.103 0.000 1.037 28 S HN 0.790 nan 8.310 nan 0.000 0.520 29 K N 0.748 121.254 120.400 0.176 0.000 2.511 29 K HA 0.209 4.529 4.320 0.000 0.000 0.280 29 K C 1.124 177.719 176.600 -0.009 0.000 1.008 29 K CA 1.162 57.497 56.287 0.080 0.000 1.050 29 K CB -0.373 32.160 32.500 0.056 0.000 0.889 29 K HN 0.922 nan 8.250 nan 0.000 0.484 30 G N 2.879 111.629 108.800 -0.083 0.000 2.175 30 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 30 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 30 G C -0.328 174.510 174.900 -0.104 0.000 0.982 30 G CA 0.139 45.184 45.100 -0.091 0.000 0.641 30 G HN 0.732 nan 8.290 nan 0.000 0.527 31 D N 0.094 120.396 120.400 -0.162 0.000 2.399 31 D HA 0.441 5.081 4.640 0.000 0.000 0.241 31 D C 0.558 176.727 176.300 -0.218 0.000 1.133 31 D CA 0.100 53.978 54.000 -0.203 0.000 0.890 31 D CB 1.670 42.200 40.800 -0.449 0.000 1.201 31 D HN 0.123 nan 8.370 nan 0.000 0.432 32 V N 3.596 123.476 119.914 -0.056 0.000 2.350 32 V HA 0.321 4.442 4.120 0.000 0.000 0.276 32 V C 0.326 176.425 176.094 0.007 0.000 1.028 32 V CA -0.510 61.763 62.300 -0.045 0.000 0.860 32 V CB 0.768 32.590 31.823 -0.001 0.000 0.990 32 V HN 0.304 nan 8.190 nan 0.000 0.453 33 I N 4.396 124.905 120.570 -0.102 0.000 2.406 33 I HA 0.371 4.541 4.170 0.000 0.000 0.290 33 I C 0.116 176.280 176.117 0.079 0.000 0.999 33 I CA -0.419 60.840 61.300 -0.069 0.000 1.124 33 I CB 1.375 39.139 38.000 -0.393 0.000 1.289 33 I HN 0.620 nan 8.210 nan 0.000 0.441 34 H N 6.367 125.448 119.070 0.019 0.000 2.846 34 H HA 0.362 4.919 4.556 0.001 0.000 0.278 34 H C -0.824 174.549 175.328 0.076 0.000 1.117 34 H CA -0.862 55.207 56.048 0.035 0.000 1.406 34 H CB 0.872 30.646 29.762 0.020 0.000 1.445 34 H HN 0.352 nan 8.280 nan 0.000 0.469 35 V N 5.922 125.968 119.914 0.219 0.000 2.529 35 V HA -0.086 4.034 4.120 0.000 0.000 0.292 35 V C 1.449 177.450 176.094 -0.156 0.000 1.028 35 V CA 0.769 63.135 62.300 0.110 0.000 1.074 35 V CB 1.029 32.941 31.823 0.149 0.000 0.958 35 V HN 0.961 nan 8.190 nan 0.000 0.481 36 T N 2.320 116.756 114.554 -0.197 0.000 3.040 36 T HA 0.180 4.530 4.350 0.000 0.000 0.252 36 T C 0.537 175.098 174.700 -0.232 0.000 1.064 36 T CA -0.111 61.832 62.100 -0.263 0.000 1.110 36 T CB 0.182 68.900 68.868 -0.250 0.000 0.921 36 T HN 0.716 nan 8.240 nan 0.000 0.480 37 R N 0.395 120.730 120.500 -0.274 0.000 2.535 37 R HA 0.663 5.003 4.340 0.000 0.000 0.274 37 R C -2.074 173.961 176.300 -0.443 0.000 1.090 37 R CA -0.861 55.071 56.100 -0.279 0.000 0.930 37 R CB 1.627 31.826 30.300 -0.169 0.000 1.223 37 R HN -0.023 nan 8.270 nan 0.000 0.441 38 V N 2.259 121.837 119.914 -0.559 0.000 2.406 38 V HA 0.331 4.451 4.120 0.000 0.000 0.272 38 V C -0.223 175.637 176.094 -0.389 0.000 1.043 38 V CA -0.180 61.530 62.300 -0.984 0.000 0.915 38 V CB 1.183 32.474 31.823 -0.886 0.000 0.988 38 V HN 0.760 nan 8.190 nan 0.000 0.466 39 E N 2.857 122.966 120.200 -0.151 0.000 2.314 39 E HA 0.595 4.945 4.350 0.000 0.000 0.272 39 E C -0.067 176.735 176.600 0.337 0.000 0.884 39 E CA -0.223 56.283 56.400 0.176 0.000 0.753 39 E CB 1.812 31.699 29.700 0.311 0.000 1.213 39 E HN 0.791 nan 8.360 nan 0.000 0.432 40 E N 0.333 120.666 120.200 0.221 0.000 2.392 40 E HA 0.505 4.855 4.350 0.000 0.000 0.259 40 E C 1.024 177.738 176.600 0.190 0.000 1.108 40 E CA -0.037 56.486 56.400 0.204 0.000 0.916 40 E CB 0.635 nan 29.700 nan 0.000 0.989 40 E HN 1.017 nan 8.360 nan 0.000 0.432 41 G N -1.074 107.823 108.800 0.161 0.000 2.296 41 G HA2 0.305 4.265 3.960 0.000 0.000 0.188 41 G HA3 0.305 4.265 3.960 0.000 0.000 0.188 41 G C 1.373 176.385 174.900 0.187 0.000 1.000 41 G CA 0.945 46.140 45.100 0.158 0.000 0.672 41 G HN 2.250 nan 8.290 nan 0.000 0.483 42 G N -1.856 107.010 108.800 0.110 0.000 2.179 42 G HA2 -0.175 3.785 3.960 0.000 0.000 0.220 42 G HA3 -0.175 3.785 3.960 0.000 0.000 0.220 42 G C -0.045 174.639 174.900 -0.359 0.000 0.990 42 G CA 0.436 45.464 45.100 -0.120 0.000 0.646 42 G HN 1.208 nan 8.290 nan 0.000 0.517 43 W N -0.595 120.708 121.300 0.005 0.000 2.839 43 W HA 0.781 5.441 4.660 0.001 0.000 0.334 43 W C -0.740 175.996 176.519 0.362 0.000 1.064 43 W CA -1.260 56.115 57.345 0.050 0.000 1.236 43 W CB 1.058 30.561 29.460 0.071 0.000 1.405 43 W HN 0.049 nan 8.180 nan 0.000 0.478 44 W N 1.578 122.831 121.300 -0.078 0.000 2.736 44 W HA 0.484 5.145 4.660 0.001 0.000 0.355 44 W C -0.273 175.821 176.519 -0.707 0.000 1.102 44 W CA -1.818 55.340 57.345 -0.310 0.000 1.164 44 W CB 1.260 30.406 29.460 -0.523 0.000 1.422 44 W HN 0.189 nan 8.180 nan 0.000 0.572 45 E N 0.588 120.408 120.200 -0.634 0.000 2.191 45 E HA 0.637 4.987 4.350 0.000 0.000 0.278 45 E C -0.206 176.298 176.600 -0.159 0.000 0.972 45 E CA -0.259 55.605 56.400 -0.893 0.000 0.804 45 E CB 1.467 30.287 29.700 -1.466 0.000 1.110 45 E HN 0.601 nan 8.360 nan 0.000 0.394 46 G N 1.470 110.372 108.800 0.171 0.000 2.682 46 G HA2 0.454 4.415 3.960 0.000 0.000 0.290 46 G HA3 0.454 4.415 3.960 0.000 0.000 0.290 46 G C -1.294 173.702 174.900 0.161 0.000 1.425 46 G CA -0.486 44.791 45.100 0.295 0.000 0.807 46 G HN 0.402 nan 8.290 nan 0.000 0.482 47 T N -0.207 114.417 114.554 0.117 0.000 2.841 47 T HA 0.603 4.953 4.350 0.000 0.000 0.285 47 T C -1.257 173.544 174.700 0.169 0.000 0.991 47 T CA -0.308 61.860 62.100 0.114 0.000 0.966 47 T CB 1.328 70.228 68.868 0.053 0.000 0.962 47 T HN 0.755 nan 8.240 nan 0.000 0.438 48 H N 2.069 121.182 119.070 0.071 0.000 2.856 48 H HA 0.412 4.968 4.556 -0.000 0.000 0.355 48 H C 0.263 175.629 175.328 0.064 0.000 1.079 48 H CA -0.374 55.707 56.048 0.055 0.000 1.240 48 H CB 0.672 30.464 29.762 0.050 0.000 1.701 48 H HN 0.806 nan 8.280 nan 0.000 0.527 49 N N 3.355 121.766 118.700 -0.482 0.000 2.725 49 N HA -0.239 4.501 4.740 0.000 0.000 0.249 49 N C 0.798 176.266 175.510 -0.070 0.000 1.103 49 N CA 0.749 53.639 53.050 -0.267 0.000 0.707 49 N CB -0.821 37.566 38.487 -0.167 0.000 1.043 49 N HN 1.136 nan 8.380 nan 0.000 0.553 50 G N 0.237 109.014 108.800 -0.039 0.000 2.189 50 G HA2 -0.389 3.571 3.960 0.000 0.000 0.267 50 G HA3 -0.389 3.571 3.960 0.000 0.000 0.267 50 G C 0.044 174.964 174.900 0.032 0.000 0.975 50 G CA 0.837 45.939 45.100 0.003 0.000 0.644 50 G HN 0.680 nan 8.290 nan 0.000 0.537 51 R N 0.155 120.690 120.500 0.060 0.000 2.407 51 R HA 0.656 4.996 4.340 0.000 0.000 0.303 51 R C -1.218 175.144 176.300 0.103 0.000 0.981 51 R CA -0.389 55.762 56.100 0.085 0.000 0.905 51 R CB 1.279 31.642 30.300 0.105 0.000 1.099 51 R HN 0.035 nan 8.270 nan 0.000 0.459 52 T N 1.910 116.512 114.554 0.079 0.000 2.779 52 T HA 0.670 5.020 4.350 0.000 0.000 0.280 52 T C -0.335 174.405 174.700 0.066 0.000 0.987 52 T CA -0.348 61.785 62.100 0.055 0.000 0.966 52 T CB 1.663 70.529 68.868 -0.003 0.000 0.933 52 T HN 0.852 nan 8.240 nan 0.000 0.442 53 G N 1.452 110.295 108.800 0.071 0.000 2.548 53 G HA2 0.538 4.499 3.960 0.000 0.000 0.301 53 G HA3 0.538 4.499 3.960 0.000 0.000 0.301 53 G C -2.226 172.721 174.900 0.078 0.000 1.349 53 G CA -0.958 44.211 45.100 0.115 0.000 0.792 53 G HN 0.565 nan 8.290 nan 0.000 0.481 54 W N 0.271 121.756 121.300 0.308 0.000 2.438 54 W HA 0.707 5.366 4.660 -0.001 0.000 0.324 54 W C -0.154 176.705 176.519 0.566 0.000 1.119 54 W CA -0.360 57.176 57.345 0.319 0.000 1.221 54 W CB 1.396 30.952 29.460 0.160 0.000 1.253 54 W HN 0.540 nan 8.180 nan 0.000 0.555 55 F N 0.436 120.762 119.950 0.626 0.000 2.643 55 F HA 0.768 5.296 4.527 0.001 0.000 0.314 55 F C -2.992 172.623 175.800 -0.310 0.000 1.096 55 F CA -3.894 54.159 58.000 0.087 0.000 0.953 55 F CB 0.638 39.762 39.000 0.206 0.000 1.345 55 F HN -0.023 nan 8.300 nan 0.000 0.468 56 P HA 0.171 nan 4.420 nan 0.000 0.276 56 P C 0.466 177.489 177.300 -0.461 0.000 1.253 56 P CA -0.105 62.302 63.100 -1.156 0.000 0.766 56 P CB 1.363 32.239 31.700 -1.374 0.000 0.845 57 S N 2.428 117.742 115.700 -0.644 0.000 2.447 57 S HA -0.161 4.309 4.470 0.000 0.000 0.233 57 S C 1.246 175.570 174.600 -0.459 0.000 1.006 57 S CA 0.846 58.554 58.200 -0.819 0.000 0.957 57 S CB -0.937 61.352 63.200 -1.519 0.000 0.773 57 S HN 0.502 nan 8.310 nan 0.000 0.507 58 N N -0.090 118.465 118.700 -0.242 0.000 2.383 58 N HA -0.012 4.728 4.740 0.000 0.000 0.192 58 N C 0.145 175.750 175.510 0.159 0.000 1.141 58 N CA 0.136 53.150 53.050 -0.060 0.000 0.851 58 N CB -0.582 37.875 38.487 -0.050 0.000 0.976 58 N HN 0.463 nan 8.380 nan 0.000 0.465 59 Y N 0.461 120.750 120.300 -0.019 0.000 2.467 59 Y HA 0.268 4.819 4.550 0.001 0.000 0.250 59 Y C 0.849 176.801 175.900 0.086 0.000 1.155 59 Y CA -0.753 57.474 58.100 0.212 0.000 1.249 59 Y CB 0.556 39.160 38.460 0.241 0.000 1.146 59 Y HN 0.027 nan 8.280 nan 0.000 0.524 60 V N -2.236 117.725 119.914 0.078 0.000 3.040 60 V HA 0.671 4.791 4.120 0.000 0.000 0.312 60 V C -0.819 175.228 176.094 -0.079 0.000 1.115 60 V CA -1.378 60.888 62.300 -0.057 0.000 0.998 60 V CB 2.708 34.496 31.823 -0.058 0.000 1.042 60 V HN -0.033 nan 8.190 nan 0.000 0.433 61 R N 1.195 121.642 120.500 -0.088 0.000 2.561 61 R HA 0.419 4.759 4.340 0.000 0.000 0.297 61 R C -0.332 175.963 176.300 -0.010 0.000 0.969 61 R CA -0.521 55.546 56.100 -0.055 0.000 0.879 61 R CB 1.847 32.093 30.300 -0.089 0.000 1.178 61 R HN 1.037 nan 8.270 nan 0.000 0.445 62 E N 4.417 124.643 120.200 0.042 0.000 2.414 62 E HA 0.007 4.358 4.350 0.000 0.000 0.263 62 E C -0.706 175.908 176.600 0.024 0.000 1.000 62 E CA 0.094 56.537 56.400 0.071 0.000 0.914 62 E CB 0.616 30.379 29.700 0.104 0.000 0.948 62 E HN 0.455 nan 8.360 nan 0.000 0.444 63 I N 5.448 126.029 120.570 0.019 0.000 2.330 63 I HA 0.181 4.351 4.170 0.000 0.000 0.286 63 I C 0.040 176.158 176.117 0.002 0.000 1.025 63 I CA -0.589 60.709 61.300 -0.003 0.000 1.197 63 I CB 1.043 39.032 38.000 -0.019 0.000 1.358 63 I HN 0.311 nan 8.210 nan 0.000 0.467 64 K N 6.892 127.292 120.400 0.001 0.000 2.270 64 K HA 0.351 4.671 4.320 0.000 0.000 0.276 64 K C -1.681 174.914 176.600 -0.008 0.000 1.023 64 K CA -1.275 55.013 56.287 0.001 0.000 0.955 64 K CB 0.227 32.729 32.500 0.003 0.000 0.975 64 K HN 0.424 nan 8.250 nan 0.000 0.471 65 P HA 0.000 nan 4.420 nan 0.000 0.216 65 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 65 P CB 0.000 31.692 31.700 -0.013 0.000 0.726