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 2d1x_1_B DATA FIRST_RESID 3 DATA SEQUENCE DLGITAVALY DYQAAGDDEI SFDPDDIITN IEMIDDGWWR GVCKGRYGLF DATA SEQUENCE PANYVELRQ 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.305 176.300 0.008 0.000 2.045 3 D CA 0.000 54.002 54.000 0.003 0.000 0.868 3 D CB 0.000 40.801 40.800 0.002 0.000 0.688 4 L N 0.987 122.214 121.223 0.006 0.000 2.592 4 L HA 0.383 4.723 4.340 -0.000 0.000 0.227 4 L C 1.510 178.385 176.870 0.009 0.000 1.127 4 L CA 0.503 55.349 54.840 0.010 0.000 0.884 4 L CB -0.580 41.482 42.059 0.004 0.000 1.065 4 L HN 0.304 nan 8.230 nan 0.000 0.457 5 G N 1.548 110.349 108.800 0.003 0.000 2.602 5 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.306 5 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.306 5 G C 0.108 174.998 174.900 -0.017 0.000 1.301 5 G CA -0.130 44.967 45.100 -0.005 0.000 0.974 5 G HN 0.182 nan 8.290 nan 0.000 0.547 6 I N 2.379 122.930 120.570 -0.031 0.000 2.471 6 I HA 0.395 4.565 4.170 -0.000 0.000 0.286 6 I C 1.206 177.303 176.117 -0.033 0.000 1.079 6 I CA 0.510 61.777 61.300 -0.055 0.000 1.398 6 I CB 0.753 38.684 38.000 -0.115 0.000 1.403 6 I HN 0.792 nan 8.210 nan 0.000 0.530 7 T N 3.027 117.564 114.554 -0.028 0.000 2.942 7 T HA 0.913 5.263 4.350 -0.000 0.000 0.289 7 T C -0.467 174.225 174.700 -0.013 0.000 1.044 7 T CA -0.811 61.278 62.100 -0.018 0.000 1.023 7 T CB 2.345 71.200 68.868 -0.021 0.000 1.123 7 T HN 0.747 nan 8.240 nan 0.000 0.512 8 A N 0.637 123.442 122.820 -0.025 0.000 2.602 8 A HA 0.808 5.128 4.320 -0.000 0.000 0.290 8 A C -0.693 176.824 177.584 -0.112 0.000 1.114 8 A CA -0.573 51.447 52.037 -0.027 0.000 0.683 8 A CB 1.367 20.408 19.000 0.068 0.000 1.281 8 A HN 1.919 nan 8.150 nan 0.000 0.416 9 V N -1.389 118.443 119.914 -0.137 0.000 2.555 9 V HA 0.881 5.001 4.120 -0.000 0.000 0.302 9 V C 0.371 176.278 176.094 -0.311 0.000 1.038 9 V CA -0.375 61.805 62.300 -0.199 0.000 0.887 9 V CB 0.928 32.666 31.823 -0.142 0.000 0.991 9 V HN 2.081 nan 8.190 nan 0.000 0.434 10 A N 4.058 126.613 122.820 -0.443 0.000 2.488 10 A HA 0.594 4.914 4.320 -0.000 0.000 0.249 10 A C 0.745 178.092 177.584 -0.396 0.000 1.083 10 A CA -0.253 51.409 52.037 -0.625 0.000 0.768 10 A CB 0.155 18.652 19.000 -0.838 0.000 1.017 10 A HN 1.058 nan 8.150 nan 0.000 0.496 11 L N 1.288 122.222 121.223 -0.482 0.000 2.253 11 L HA 0.151 4.491 4.340 -0.000 0.000 0.205 11 L C -0.158 176.263 176.870 -0.750 0.000 1.078 11 L CA 0.620 55.020 54.840 -0.734 0.000 0.805 11 L CB -0.255 41.074 42.059 -1.216 0.000 0.963 11 L HN 0.768 nan 8.230 nan 0.000 0.459 12 Y N -1.554 118.764 120.300 0.030 0.000 2.634 12 Y HA 0.383 4.933 4.550 0.000 0.000 0.340 12 Y C -0.561 175.565 175.900 0.377 0.000 1.058 12 Y CA -2.195 55.957 58.100 0.086 0.000 1.081 12 Y CB 0.321 38.668 38.460 -0.189 0.000 1.295 12 Y HN -0.185 nan 8.280 nan 0.000 0.487 13 D N 0.319 121.001 120.400 0.470 0.000 2.345 13 D HA 0.275 4.915 4.640 -0.000 0.000 0.247 13 D C -1.441 175.137 176.300 0.463 0.000 1.108 13 D CA 0.493 54.728 54.000 0.391 0.000 0.894 13 D CB 0.529 41.459 40.800 0.217 0.000 1.203 13 D HN 0.451 nan 8.370 nan 0.000 0.430 14 Y N 0.848 121.174 120.300 0.044 0.000 2.399 14 Y HA 0.231 4.781 4.550 -0.000 0.000 0.327 14 Y C -1.632 174.105 175.900 -0.271 0.000 1.111 14 Y CA -0.820 57.164 58.100 -0.192 0.000 1.047 14 Y CB 1.424 39.530 38.460 -0.590 0.000 1.259 14 Y HN 0.171 nan 8.280 nan 0.000 0.434 15 Q N 4.239 123.481 119.800 -0.931 0.000 2.307 15 Q HA 0.616 4.955 4.340 -0.000 0.000 0.262 15 Q C -0.463 175.043 176.000 -0.822 0.000 0.961 15 Q CA -0.609 54.813 55.803 -0.634 0.000 0.882 15 Q CB 1.887 30.413 28.738 -0.354 0.000 1.264 15 Q HN 0.867 nan 8.270 nan 0.000 0.446 16 A N 2.098 124.682 122.820 -0.394 0.000 2.567 16 A HA 0.266 4.586 4.320 -0.000 0.000 0.240 16 A C 1.027 178.525 177.584 -0.143 0.000 1.053 16 A CA 0.822 52.773 52.037 -0.144 0.000 0.755 16 A CB 0.230 19.224 19.000 -0.011 0.000 0.978 16 A HN 0.857 nan 8.150 nan 0.000 0.507 17 A N 2.536 125.326 122.820 -0.051 0.000 2.072 17 A HA 0.489 4.809 4.320 -0.000 0.000 0.216 17 A C 1.202 178.769 177.584 -0.028 0.000 1.156 17 A CA 1.409 53.420 52.037 -0.042 0.000 0.701 17 A CB -0.243 18.765 19.000 0.013 0.000 0.816 17 A HN 1.724 nan 8.150 nan 0.000 0.458 18 G N -1.970 106.824 108.800 -0.010 0.000 2.827 18 G HA2 0.416 4.376 3.960 -0.000 0.000 0.296 18 G HA3 0.416 4.376 3.960 -0.000 0.000 0.296 18 G C -0.691 174.211 174.900 0.003 0.000 1.362 18 G CA 0.070 45.162 45.100 -0.014 0.000 0.809 18 G HN -0.104 nan 8.290 nan 0.000 0.522 19 D N 0.221 120.623 120.400 0.004 0.000 2.269 19 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 19 D C 1.635 177.956 176.300 0.034 0.000 0.963 19 D CA 1.201 55.214 54.000 0.021 0.000 0.864 19 D CB 0.188 41.000 40.800 0.020 0.000 0.936 19 D HN 0.571 nan 8.370 nan 0.000 0.505 20 D N 0.370 120.778 120.400 0.014 0.000 2.355 20 D HA -0.048 4.592 4.640 -0.000 0.000 0.218 20 D C 0.462 176.777 176.300 0.024 0.000 1.004 20 D CA 0.312 54.318 54.000 0.010 0.000 0.880 20 D CB 0.199 40.977 40.800 -0.036 0.000 0.911 20 D HN 0.212 nan 8.370 nan 0.000 0.528 21 E N 0.121 120.356 120.200 0.058 0.000 2.249 21 E HA 0.601 4.951 4.350 -0.000 0.000 0.263 21 E C -0.064 176.626 176.600 0.149 0.000 0.950 21 E CA -0.979 55.508 56.400 0.144 0.000 0.827 21 E CB 2.463 32.295 29.700 0.220 0.000 1.220 21 E HN 0.186 nan 8.360 nan 0.000 0.411 22 I N -2.437 118.262 120.570 0.215 0.000 2.846 22 I HA 0.615 4.785 4.170 -0.000 0.000 0.307 22 I C -0.482 175.701 176.117 0.111 0.000 1.053 22 I CA -0.764 60.633 61.300 0.161 0.000 1.050 22 I CB 2.192 40.305 38.000 0.188 0.000 1.239 22 I HN 0.200 nan 8.210 nan 0.000 0.439 23 S N 2.928 118.647 115.700 0.032 0.000 2.638 23 S HA 0.901 5.371 4.470 -0.000 0.000 0.298 23 S C -0.836 173.768 174.600 0.007 0.000 1.111 23 S CA -0.443 57.702 58.200 -0.091 0.000 1.027 23 S CB 1.516 64.675 63.200 -0.067 0.000 1.064 23 S HN 0.626 nan 8.310 nan 0.000 0.525 24 F N -1.218 118.807 119.950 0.124 0.000 2.770 24 F HA 0.622 5.149 4.527 -0.000 0.000 0.313 24 F C -1.494 174.361 175.800 0.092 0.000 1.154 24 F CA -1.299 56.745 58.000 0.075 0.000 0.923 24 F CB 0.476 39.489 39.000 0.021 0.000 1.301 24 F HN 0.337 nan 8.300 nan 0.000 0.449 25 D N 0.613 121.251 120.400 0.397 0.000 2.414 25 D HA 0.467 5.107 4.640 -0.000 0.000 0.241 25 D C -2.918 173.494 176.300 0.186 0.000 1.008 25 D CA -1.459 52.699 54.000 0.263 0.000 1.001 25 D CB 2.007 42.891 40.800 0.140 0.000 1.277 25 D HN 0.192 nan 8.370 nan 0.000 0.538 26 P HA 0.048 nan 4.420 nan 0.000 0.266 26 P C -0.153 177.131 177.300 -0.027 0.000 1.195 26 P CA 0.541 63.650 63.100 0.015 0.000 0.768 26 P CB 0.416 32.130 31.700 0.023 0.000 0.838 27 D N -1.400 118.946 120.400 -0.090 0.000 2.792 27 D HA -0.135 4.505 4.640 -0.000 0.000 0.192 27 D C -0.113 176.135 176.300 -0.086 0.000 1.007 27 D CA 1.165 55.115 54.000 -0.083 0.000 1.020 27 D CB -1.305 39.469 40.800 -0.044 0.000 1.089 27 D HN 0.413 nan 8.370 nan 0.000 0.438 28 D N 0.246 120.589 120.400 -0.095 0.000 2.368 28 D HA 0.207 4.847 4.640 -0.000 0.000 0.240 28 D C 0.906 177.112 176.300 -0.156 0.000 1.169 28 D CA 0.074 54.023 54.000 -0.085 0.000 0.906 28 D CB 0.655 41.441 40.800 -0.025 0.000 1.187 28 D HN 0.076 nan 8.370 nan 0.000 0.435 29 I N 2.166 122.670 120.570 -0.110 0.000 2.377 29 I HA 0.281 4.451 4.170 -0.000 0.000 0.293 29 I C 0.053 176.095 176.117 -0.126 0.000 0.987 29 I CA -0.643 60.586 61.300 -0.118 0.000 1.185 29 I CB 0.985 38.946 38.000 -0.065 0.000 1.341 29 I HN 0.122 nan 8.210 nan 0.000 0.455 30 I N 5.489 125.957 120.570 -0.170 0.000 2.378 30 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 30 I C 0.752 176.838 176.117 -0.052 0.000 0.992 30 I CA -0.115 61.091 61.300 -0.158 0.000 1.154 30 I CB 1.730 39.508 38.000 -0.371 0.000 1.315 30 I HN 0.667 nan 8.210 nan 0.000 0.448 31 T N 0.842 115.400 114.554 0.007 0.000 2.919 31 T HA 0.484 4.834 4.350 -0.000 0.000 0.282 31 T C 0.192 174.939 174.700 0.079 0.000 1.020 31 T CA -0.848 61.272 62.100 0.033 0.000 0.994 31 T CB 0.717 69.602 68.868 0.030 0.000 1.180 31 T HN 0.579 nan 8.240 nan 0.000 0.566 32 N N -0.137 118.602 118.700 0.064 0.000 2.707 32 N HA -0.139 4.601 4.740 -0.000 0.000 0.253 32 N C -0.502 175.074 175.510 0.110 0.000 0.998 32 N CA 0.407 53.507 53.050 0.082 0.000 0.751 32 N CB -1.577 36.978 38.487 0.114 0.000 0.920 32 N HN 0.661 nan 8.380 nan 0.000 0.539 33 I N 0.702 121.314 120.570 0.070 0.000 2.618 33 I HA -0.026 4.144 4.170 -0.000 0.000 0.284 33 I C 0.679 176.772 176.117 -0.040 0.000 1.146 33 I CA 0.662 62.001 61.300 0.066 0.000 1.425 33 I CB 0.432 38.435 38.000 0.006 0.000 1.383 33 I HN 0.171 nan 8.210 nan 0.000 0.562 34 E N 7.240 127.434 120.200 -0.010 0.000 2.155 34 E HA 0.328 4.678 4.350 -0.000 0.000 0.264 34 E C -0.757 175.761 176.600 -0.137 0.000 0.886 34 E CA -0.479 55.892 56.400 -0.049 0.000 0.752 34 E CB 1.555 31.290 29.700 0.057 0.000 1.133 34 E HN 0.524 nan 8.360 nan 0.000 0.414 35 M N 4.397 123.829 119.600 -0.280 0.000 3.586 35 M HA 0.179 4.659 4.480 -0.000 0.000 0.225 35 M C 1.031 177.356 176.300 0.041 0.000 1.428 35 M CA 0.049 55.172 55.300 -0.295 0.000 1.613 35 M CB -0.514 31.777 32.600 -0.515 0.000 1.063 35 M HN 0.578 nan 8.290 nan 0.000 0.593 36 I N -1.977 118.653 120.570 0.101 0.000 3.454 36 I HA 0.136 4.305 4.170 -0.000 0.000 0.297 36 I C -0.190 176.007 176.117 0.133 0.000 1.298 36 I CA 0.445 61.804 61.300 0.098 0.000 1.297 36 I CB -0.412 37.638 38.000 0.083 0.000 1.017 36 I HN 0.397 nan 8.210 nan 0.000 0.528 37 D N 0.049 120.575 120.400 0.210 0.000 2.884 37 D HA -0.016 4.624 4.640 -0.000 0.000 0.255 37 D C -0.065 176.378 176.300 0.238 0.000 1.142 37 D CA -0.149 53.963 54.000 0.187 0.000 0.726 37 D CB 0.908 41.810 40.800 0.171 0.000 1.436 37 D HN 0.206 nan 8.370 nan 0.000 0.441 38 D N 0.416 120.905 120.400 0.148 0.000 2.264 38 D HA 0.083 4.723 4.640 -0.000 0.000 0.208 38 D C 1.610 177.858 176.300 -0.087 0.000 0.966 38 D CA 1.137 55.201 54.000 0.106 0.000 0.864 38 D CB 0.049 40.890 40.800 0.068 0.000 0.933 38 D HN 0.346 nan 8.370 nan 0.000 0.499 39 G N -1.477 107.269 108.800 -0.090 0.000 2.673 39 G HA2 0.121 4.081 3.960 -0.000 0.000 0.208 39 G HA3 0.121 4.081 3.960 -0.000 0.000 0.208 39 G C -0.454 174.114 174.900 -0.553 0.000 1.128 39 G CA -0.503 44.434 45.100 -0.271 0.000 0.805 39 G HN 0.150 nan 8.290 nan 0.000 0.526 40 W N 0.232 121.366 121.300 -0.278 0.000 2.554 40 W HA 0.641 5.300 4.660 -0.000 0.000 0.324 40 W C -1.002 175.387 176.519 -0.218 0.000 1.018 40 W CA -1.561 55.589 57.345 -0.326 0.000 1.243 40 W CB 1.146 30.483 29.460 -0.206 0.000 1.345 40 W HN -0.115 nan 8.180 nan 0.000 0.441 41 W N 2.320 123.326 121.300 -0.491 0.000 2.481 41 W HA 0.674 5.334 4.660 0.000 0.000 0.369 41 W C 0.055 176.235 176.519 -0.565 0.000 1.235 41 W CA -1.875 55.142 57.345 -0.547 0.000 1.344 41 W CB 0.875 29.922 29.460 -0.689 0.000 1.360 41 W HN 0.081 nan 8.180 nan 0.000 0.658 42 R N -0.009 120.501 120.500 0.018 0.000 2.795 42 R HA 0.723 5.063 4.340 -0.000 0.000 0.275 42 R C -0.284 176.169 176.300 0.255 0.000 0.981 42 R CA -0.289 55.848 56.100 0.061 0.000 0.917 42 R CB 1.921 32.199 30.300 -0.036 0.000 1.202 42 R HN 0.697 nan 8.270 nan 0.000 0.469 43 G N 0.780 109.706 108.800 0.211 0.000 2.340 43 G HA2 0.321 4.281 3.960 -0.000 0.000 0.299 43 G HA3 0.321 4.281 3.960 -0.000 0.000 0.299 43 G C -1.927 173.090 174.900 0.195 0.000 1.291 43 G CA -0.543 44.716 45.100 0.266 0.000 0.841 43 G HN 0.416 nan 8.290 nan 0.000 0.500 44 V N -0.523 119.516 119.914 0.209 0.000 2.513 44 V HA 0.674 4.793 4.120 -0.000 0.000 0.299 44 V C -0.461 175.692 176.094 0.098 0.000 1.035 44 V CA -0.598 61.817 62.300 0.191 0.000 0.889 44 V CB 1.229 33.172 31.823 0.201 0.000 0.988 44 V HN 1.027 nan 8.190 nan 0.000 0.440 45 C N 5.263 124.624 119.300 0.102 0.000 2.551 45 C HA 0.509 4.969 4.460 -0.000 0.000 0.332 45 C C 0.343 175.387 174.990 0.090 0.000 1.139 45 C CA -0.956 58.107 59.018 0.075 0.000 1.328 45 C CB 0.451 28.251 27.740 0.100 0.000 1.903 45 C HN 1.030 nan 8.230 nan 0.000 0.459 46 K N 4.158 124.598 120.400 0.067 0.000 3.156 46 K HA -0.213 4.107 4.320 -0.000 0.000 0.266 46 K C 1.100 177.741 176.600 0.068 0.000 0.966 46 K CA 1.101 57.426 56.287 0.062 0.000 0.719 46 K CB -1.419 31.121 32.500 0.067 0.000 1.333 46 K HN 1.793 nan 8.250 nan 0.000 0.468 47 G N -0.660 108.182 108.800 0.071 0.000 2.212 47 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.266 47 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.266 47 G C 0.008 174.969 174.900 0.100 0.000 0.978 47 G CA 0.557 45.702 45.100 0.075 0.000 0.632 47 G HN 0.255 nan 8.290 nan 0.000 0.537 48 R N -0.562 120.009 120.500 0.119 0.000 2.598 48 R HA 0.686 5.026 4.340 -0.000 0.000 0.279 48 R C -0.842 175.588 176.300 0.218 0.000 0.984 48 R CA -0.978 55.212 56.100 0.149 0.000 0.999 48 R CB 1.086 31.458 30.300 0.121 0.000 1.114 48 R HN 0.340 nan 8.270 nan 0.000 0.493 49 Y N -0.379 119.980 120.300 0.098 0.000 2.376 49 Y HA 0.601 5.151 4.550 -0.000 0.000 0.340 49 Y C -0.033 175.952 175.900 0.141 0.000 0.965 49 Y CA 0.066 58.238 58.100 0.120 0.000 1.078 49 Y CB 1.873 40.388 38.460 0.091 0.000 1.193 49 Y HN 0.824 nan 8.280 nan 0.000 0.452 50 G N 4.108 112.628 108.800 -0.467 0.000 2.336 50 G HA2 0.225 4.185 3.960 -0.000 0.000 0.286 50 G HA3 0.225 4.185 3.960 -0.000 0.000 0.286 50 G C -2.220 172.642 174.900 -0.063 0.000 1.269 50 G CA -1.079 43.865 45.100 -0.260 0.000 0.873 50 G HN 0.730 nan 8.290 nan 0.000 0.494 51 L N 0.396 121.666 121.223 0.080 0.000 2.379 51 L HA 0.857 5.196 4.340 -0.000 0.000 0.269 51 L C -0.126 177.014 176.870 0.451 0.000 1.084 51 L CA -0.720 54.244 54.840 0.208 0.000 0.802 51 L CB 1.189 43.325 42.059 0.129 0.000 1.175 51 L HN 0.716 nan 8.230 nan 0.000 0.448 52 F N 0.241 120.373 119.950 0.304 0.000 2.693 52 F HA 0.628 5.155 4.527 -0.000 0.000 0.309 52 F C -3.019 172.479 175.800 -0.504 0.000 1.129 52 F CA -2.980 54.986 58.000 -0.057 0.000 0.948 52 F CB 0.730 39.793 39.000 0.104 0.000 1.315 52 F HN 0.111 nan 8.300 nan 0.000 0.447 53 P HA 0.236 nan 4.420 nan 0.000 0.270 53 P C 0.263 177.195 177.300 -0.614 0.000 1.242 53 P CA 0.343 62.735 63.100 -1.180 0.000 0.768 53 P CB 1.228 32.160 31.700 -1.280 0.000 0.820 54 A N 5.020 127.253 122.820 -0.979 0.000 1.978 54 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 54 A C 1.784 178.945 177.584 -0.705 0.000 1.170 54 A CA 1.752 52.998 52.037 -1.318 0.000 0.636 54 A CB -1.036 16.722 19.000 -2.070 0.000 0.810 54 A HN 0.640 nan 8.150 nan 0.000 0.448 55 N N -1.765 116.704 118.700 -0.385 0.000 2.521 55 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 55 N C 0.743 176.345 175.510 0.153 0.000 1.146 55 N CA 0.780 53.770 53.050 -0.101 0.000 0.893 55 N CB -0.453 38.004 38.487 -0.050 0.000 0.975 55 N HN 0.489 nan 8.380 nan 0.000 0.451 56 Y N 0.899 121.180 120.300 -0.031 0.000 2.482 56 Y HA 0.214 4.764 4.550 -0.000 0.000 0.270 56 Y C 1.159 177.011 175.900 -0.079 0.000 1.152 56 Y CA -0.511 57.684 58.100 0.159 0.000 1.292 56 Y CB 0.289 38.942 38.460 0.321 0.000 1.070 56 Y HN 0.034 nan 8.280 nan 0.000 0.528 57 V N -2.522 117.405 119.914 0.022 0.000 3.074 57 V HA 0.581 4.701 4.120 -0.000 0.000 0.314 57 V C -0.777 175.302 176.094 -0.024 0.000 1.117 57 V CA -1.187 61.055 62.300 -0.096 0.000 1.014 57 V CB 2.527 34.327 31.823 -0.038 0.000 1.057 57 V HN 0.009 nan 8.190 nan 0.000 0.438 58 E N 2.214 122.385 120.200 -0.047 0.000 2.191 58 E HA 0.511 4.861 4.350 -0.000 0.000 0.263 58 E C -0.979 175.651 176.600 0.050 0.000 0.881 58 E CA -0.835 55.569 56.400 0.006 0.000 0.757 58 E CB 1.740 31.406 29.700 -0.057 0.000 1.147 58 E HN 0.831 nan 8.360 nan 0.000 0.414 59 L N 4.132 125.428 121.223 0.122 0.000 2.525 59 L HA 0.163 4.503 4.340 -0.000 0.000 0.278 59 L C 0.524 177.408 176.870 0.023 0.000 1.218 59 L CA 0.761 55.651 54.840 0.084 0.000 0.878 59 L CB 0.244 42.352 42.059 0.082 0.000 1.127 59 L HN 0.511 nan 8.230 nan 0.000 0.492 60 R N 2.218 122.718 120.500 0.000 0.000 2.725 60 R HA 0.193 4.533 4.340 -0.000 0.000 0.276 60 R C -1.251 175.038 176.300 -0.019 0.000 1.189 60 R CA -0.660 55.431 56.100 -0.014 0.000 1.083 60 R CB 1.185 31.470 30.300 -0.025 0.000 1.262 60 R HN 0.548 nan 8.270 nan 0.000 0.415 61 Q N 0.000 119.790 119.800 -0.017 0.000 0.000 61 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 61 Q CA 0.000 55.792 55.803 -0.018 0.000 0.000 61 Q CB 0.000 28.727 28.738 -0.018 0.000 0.000 61 Q HN 0.000 nan 8.270 nan 0.000 0.000