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 1vif_1_A DATA FIRST_RESID 19 DATA SEQUENCE PSNATFGMGD RVRKKSGAAW QGQIVGWYCT NLTPEGYAVE SEAHPGSVQI DATA SEQUENCE YPVAALERIN 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.260 177.300 -0.067 0.000 1.155 19 P CA 0.000 63.042 63.100 -0.097 0.000 0.800 19 P CB 0.000 31.587 31.700 -0.189 0.000 0.726 20 S N 0.197 115.855 115.700 -0.068 0.000 2.795 20 S HA -0.065 4.405 4.470 -0.001 0.000 0.236 20 S C 0.618 175.192 174.600 -0.043 0.000 0.973 20 S CA 1.084 59.256 58.200 -0.048 0.000 0.982 20 S CB -0.911 62.264 63.200 -0.043 0.000 0.786 20 S HN 0.647 nan 8.310 nan 0.000 0.538 21 N N -0.022 118.647 118.700 -0.052 0.000 2.345 21 N HA 0.160 4.900 4.740 -0.001 0.000 0.323 21 N C 0.136 175.627 175.510 -0.032 0.000 0.797 21 N CA 0.092 53.117 53.050 -0.041 0.000 0.580 21 N CB -0.547 37.914 38.487 -0.043 0.000 2.326 21 N HN 0.296 nan 8.380 nan 0.000 1.043 22 A N 0.769 123.566 122.820 -0.038 0.000 2.613 22 A HA 0.205 4.524 4.320 -0.001 0.000 0.230 22 A C 1.274 178.865 177.584 0.012 0.000 1.051 22 A CA 1.035 53.095 52.037 0.039 0.000 0.754 22 A CB -0.129 18.913 19.000 0.070 0.000 0.979 22 A HN 0.317 nan 8.150 nan 0.000 0.510 23 T N 1.437 115.966 114.554 -0.041 0.000 2.821 23 T HA 0.095 4.445 4.350 -0.001 0.000 0.267 23 T C 0.009 174.447 174.700 -0.437 0.000 1.046 23 T CA 1.399 63.278 62.100 -0.368 0.000 1.139 23 T CB -0.366 68.080 68.868 -0.703 0.000 0.871 23 T HN 0.470 nan 8.240 nan 0.000 0.454 24 F N -0.355 119.550 119.950 -0.075 0.000 2.611 24 F HA 0.701 5.228 4.527 -0.001 0.000 0.324 24 F C 0.614 176.386 175.800 -0.047 0.000 1.061 24 F CA -1.854 56.037 58.000 -0.180 0.000 0.954 24 F CB 1.162 39.869 39.000 -0.488 0.000 1.301 24 F HN -0.038 nan 8.300 nan 0.000 0.482 25 G N 0.466 109.376 108.800 0.184 0.000 2.600 25 G HA2 0.546 4.505 3.960 -0.001 0.000 0.303 25 G HA3 0.546 4.505 3.960 -0.001 0.000 0.303 25 G C -0.876 174.095 174.900 0.119 0.000 1.253 25 G CA -1.078 44.105 45.100 0.139 0.000 0.974 25 G HN 0.349 nan 8.290 nan 0.000 0.483 26 M N 0.919 120.590 119.600 0.118 0.000 2.290 26 M HA 0.197 4.677 4.480 -0.001 0.000 0.356 26 M C 1.507 177.846 176.300 0.065 0.000 1.448 26 M CA 1.520 56.883 55.300 0.106 0.000 0.993 26 M CB -0.060 32.595 32.600 0.091 0.000 1.934 26 M HN 1.480 nan 8.290 nan 0.000 0.461 27 G N 2.895 111.728 108.800 0.054 0.000 2.195 27 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.246 27 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.246 27 G C -0.014 174.883 174.900 -0.004 0.000 0.984 27 G CA -0.144 44.972 45.100 0.026 0.000 0.633 27 G HN 0.611 nan 8.290 nan 0.000 0.525 28 D N 0.375 120.763 120.400 -0.020 0.000 2.423 28 D HA 0.347 4.987 4.640 -0.001 0.000 0.238 28 D C 0.851 177.077 176.300 -0.124 0.000 1.142 28 D CA 0.116 54.070 54.000 -0.075 0.000 0.884 28 D CB 0.652 41.377 40.800 -0.125 0.000 1.199 28 D HN 0.455 nan 8.370 nan 0.000 0.438 29 R N 1.306 121.730 120.500 -0.127 0.000 2.265 29 R HA 0.458 4.798 4.340 -0.001 0.000 0.319 29 R C -0.598 175.581 176.300 -0.200 0.000 1.006 29 R CA -0.562 55.459 56.100 -0.130 0.000 0.880 29 R CB 0.557 30.803 30.300 -0.090 0.000 1.077 29 R HN 0.312 nan 8.270 nan 0.000 0.454 30 V N 1.319 121.108 119.914 -0.208 0.000 3.182 30 V HA 0.768 4.887 4.120 -0.001 0.000 0.308 30 V C -1.246 174.763 176.094 -0.142 0.000 1.240 30 V CA -1.201 60.944 62.300 -0.259 0.000 1.063 30 V CB 2.088 33.630 31.823 -0.469 0.000 1.076 30 V HN 0.992 nan 8.190 nan 0.000 0.446 31 R N 0.111 120.540 120.500 -0.118 0.000 2.764 31 R HA 0.637 4.977 4.340 -0.001 0.000 0.270 31 R C -1.163 175.099 176.300 -0.063 0.000 1.014 31 R CA -1.048 55.014 56.100 -0.064 0.000 0.904 31 R CB 2.119 32.383 30.300 -0.060 0.000 1.236 31 R HN 0.680 nan 8.270 nan 0.000 0.466 32 K N 1.196 121.557 120.400 -0.065 0.000 2.322 32 K HA 0.093 4.413 4.320 -0.001 0.000 0.283 32 K C 0.230 176.797 176.600 -0.054 0.000 1.042 32 K CA -0.190 56.023 56.287 -0.123 0.000 0.958 32 K CB 1.125 33.519 32.500 -0.177 0.000 0.984 32 K HN 0.496 nan 8.250 nan 0.000 0.473 33 K N 0.563 120.941 120.400 -0.036 0.000 2.148 33 K HA -0.081 4.239 4.320 -0.001 0.000 0.204 33 K C 0.511 177.107 176.600 -0.006 0.000 1.050 33 K CA 0.895 57.177 56.287 -0.009 0.000 0.942 33 K CB 0.207 32.712 32.500 0.009 0.000 0.724 33 K HN 0.698 nan 8.250 nan 0.000 0.446 34 S N -2.505 113.190 115.700 -0.009 0.000 2.643 34 S HA 0.667 5.136 4.470 -0.001 0.000 0.270 34 S C 0.274 174.878 174.600 0.007 0.000 1.166 34 S CA -0.700 57.502 58.200 0.003 0.000 0.815 34 S CB 1.184 64.389 63.200 0.009 0.000 1.139 34 S HN 0.377 nan 8.310 nan 0.000 0.472 35 G N 1.162 109.973 108.800 0.018 0.000 2.547 35 G HA2 0.271 4.231 3.960 -0.001 0.000 0.271 35 G HA3 0.271 4.231 3.960 -0.001 0.000 0.271 35 G C 0.427 175.352 174.900 0.041 0.000 1.209 35 G CA 0.157 45.274 45.100 0.029 0.000 0.959 35 G HN 2.201 nan 8.290 nan 0.000 0.563 36 A N 0.038 122.894 122.820 0.058 0.000 2.561 36 A HA 0.637 4.957 4.320 -0.001 0.000 0.234 36 A C 1.048 178.694 177.584 0.104 0.000 1.055 36 A CA 1.581 53.673 52.037 0.091 0.000 0.756 36 A CB -0.188 18.883 19.000 0.118 0.000 0.986 36 A HN 2.499 nan 8.150 nan 0.000 0.505 37 A N 2.411 125.310 122.820 0.131 0.000 2.286 37 A HA 0.670 4.990 4.320 -0.001 0.000 0.286 37 A C -0.305 177.453 177.584 0.290 0.000 1.097 37 A CA -0.383 51.734 52.037 0.132 0.000 0.821 37 A CB 0.558 19.601 19.000 0.071 0.000 1.076 37 A HN 1.240 nan 8.150 nan 0.000 0.490 38 W N 0.564 121.837 121.300 -0.045 0.000 3.707 38 W HA 0.471 5.131 4.660 -0.000 0.000 0.294 38 W C -1.710 174.781 176.519 -0.046 0.000 1.248 38 W CA -0.163 57.175 57.345 -0.013 0.000 1.217 38 W CB 1.451 30.921 29.460 0.016 0.000 1.306 38 W HN 0.897 nan 8.180 nan 0.000 0.532 39 Q N 3.535 123.097 119.800 -0.396 0.000 2.327 39 Q HA 0.577 4.917 4.340 -0.001 0.000 0.265 39 Q C -0.658 175.159 176.000 -0.305 0.000 0.993 39 Q CA 0.026 55.690 55.803 -0.233 0.000 0.885 39 Q CB 2.212 30.838 28.738 -0.187 0.000 1.379 39 Q HN 0.776 nan 8.270 nan 0.000 0.408 40 G N 1.833 110.544 108.800 -0.150 0.000 2.399 40 G HA2 0.144 4.103 3.960 -0.001 0.000 0.256 40 G HA3 0.144 4.103 3.960 -0.001 0.000 0.256 40 G C -1.940 172.935 174.900 -0.042 0.000 1.236 40 G CA -0.435 44.596 45.100 -0.115 0.000 0.914 40 G HN 0.608 nan 8.290 nan 0.000 0.482 41 Q N 0.361 120.162 119.800 0.001 0.000 2.266 41 Q HA 0.572 4.912 4.340 -0.001 0.000 0.261 41 Q C -0.526 175.515 176.000 0.068 0.000 0.985 41 Q CA -0.804 55.006 55.803 0.011 0.000 0.873 41 Q CB 2.214 30.957 28.738 0.009 0.000 1.306 41 Q HN 0.435 nan 8.270 nan 0.000 0.447 42 I N 3.535 124.130 120.570 0.042 0.000 2.587 42 I HA -0.068 4.102 4.170 -0.001 0.000 0.284 42 I C 1.074 177.284 176.117 0.155 0.000 1.134 42 I CA 0.189 61.559 61.300 0.117 0.000 1.410 42 I CB 0.739 38.784 38.000 0.075 0.000 1.392 42 I HN 0.698 nan 8.210 nan 0.000 0.545 43 V N 3.302 123.336 119.914 0.200 0.000 3.330 43 V HA 0.733 4.853 4.120 -0.001 0.000 0.309 43 V C 0.404 176.622 176.094 0.207 0.000 1.481 43 V CA 0.311 62.715 62.300 0.173 0.000 1.068 43 V CB 0.232 32.140 31.823 0.141 0.000 0.935 43 V HN 0.840 nan 8.190 nan 0.000 0.453 44 G N -0.931 108.043 108.800 0.291 0.000 2.430 44 G HA2 0.474 4.434 3.960 -0.001 0.000 0.300 44 G HA3 0.474 4.434 3.960 -0.001 0.000 0.300 44 G C -2.454 172.730 174.900 0.473 0.000 1.330 44 G CA -0.056 45.236 45.100 0.321 0.000 0.813 44 G HN 0.794 nan 8.290 nan 0.000 0.487 45 W N 0.023 121.420 121.300 0.161 0.000 3.137 45 W HA 0.710 5.370 4.660 -0.000 0.000 0.324 45 W C -2.373 174.227 176.519 0.136 0.000 1.253 45 W CA -1.368 56.023 57.345 0.077 0.000 1.183 45 W CB 1.492 30.956 29.460 0.007 0.000 1.424 45 W HN 1.129 nan 8.180 nan 0.000 0.566 46 Y N 1.136 120.529 120.300 -1.511 0.000 2.638 46 Y HA 0.696 5.245 4.550 -0.001 0.000 0.335 46 Y C -1.705 173.362 175.900 -1.389 0.000 1.155 46 Y CA -1.732 55.642 58.100 -1.209 0.000 1.046 46 Y CB 1.223 39.357 38.460 -0.543 0.000 1.303 46 Y HN 0.730 nan 8.280 nan 0.000 0.460 47 C N 3.056 121.919 119.300 -0.727 0.000 2.716 47 C HA 0.879 5.339 4.460 -0.001 0.000 0.366 47 C C -0.763 174.101 174.990 -0.210 0.000 1.073 47 C CA 0.710 59.387 59.018 -0.568 0.000 1.260 47 C CB 0.405 27.965 27.740 -0.300 0.000 1.755 47 C HN 1.350 nan 8.230 nan 0.000 0.475 48 T N 2.383 116.828 114.554 -0.180 0.000 2.838 48 T HA 0.453 4.803 4.350 -0.001 0.000 0.292 48 T C 0.649 175.308 174.700 -0.069 0.000 1.113 48 T CA -0.456 61.602 62.100 -0.068 0.000 1.008 48 T CB 1.296 70.157 68.868 -0.011 0.000 1.259 48 T HN 0.537 nan 8.240 nan 0.000 0.520 49 N N -0.460 118.218 118.700 -0.037 0.000 2.166 49 N HA 0.029 4.769 4.740 -0.001 0.000 0.186 49 N C 1.596 177.085 175.510 -0.036 0.000 1.019 49 N CA 0.797 53.828 53.050 -0.031 0.000 0.856 49 N CB -0.392 38.084 38.487 -0.018 0.000 0.993 49 N HN 0.499 nan 8.380 nan 0.000 0.426 50 L N -0.631 120.573 121.223 -0.032 0.000 2.179 50 L HA 0.069 4.409 4.340 -0.001 0.000 0.208 50 L C -0.007 176.836 176.870 -0.045 0.000 1.096 50 L CA 1.140 55.964 54.840 -0.026 0.000 0.779 50 L CB 0.132 42.186 42.059 -0.010 0.000 0.922 50 L HN -0.001 nan 8.230 nan 0.000 0.443 51 T N 0.444 114.947 114.554 -0.086 0.000 3.226 51 T HA 0.264 4.613 4.350 -0.001 0.000 0.378 51 T C -2.131 172.393 174.700 -0.294 0.000 1.380 51 T CA -0.896 61.098 62.100 -0.177 0.000 1.396 51 T CB 1.123 69.868 68.868 -0.205 0.000 1.044 51 T HN -0.051 nan 8.240 nan 0.000 0.586 52 P HA 0.009 nan 4.420 nan 0.000 0.230 52 P C 0.232 177.380 177.300 -0.253 0.000 1.158 52 P CA 0.810 63.802 63.100 -0.180 0.000 0.769 52 P CB 0.487 32.144 31.700 -0.072 0.000 0.807 53 E N 0.048 120.044 120.200 -0.341 0.000 2.502 53 E HA 0.500 4.849 4.350 -0.001 0.000 0.261 53 E C -0.896 175.340 176.600 -0.606 0.000 0.974 53 E CA -0.592 55.582 56.400 -0.376 0.000 0.795 53 E CB 0.728 30.418 29.700 -0.016 0.000 1.385 53 E HN -0.033 nan 8.360 nan 0.000 0.400 54 G N 2.577 110.658 108.800 -1.199 0.000 2.533 54 G HA2 0.585 4.545 3.960 -0.001 0.000 0.304 54 G HA3 0.585 4.545 3.960 -0.001 0.000 0.304 54 G C -1.650 172.704 174.900 -0.911 0.000 1.263 54 G CA -0.374 44.033 45.100 -1.154 0.000 0.964 54 G HN 0.323 nan 8.290 nan 0.000 0.479 55 Y N -0.428 119.970 120.300 0.163 0.000 2.512 55 Y HA 0.653 5.203 4.550 -0.001 0.000 0.348 55 Y C 0.429 176.524 175.900 0.325 0.000 0.990 55 Y CA -0.809 57.486 58.100 0.325 0.000 1.033 55 Y CB 2.596 41.283 38.460 0.379 0.000 1.259 55 Y HN 0.759 nan 8.280 nan 0.000 0.461 56 A N 1.986 125.056 122.820 0.417 0.000 2.292 56 A HA 0.785 5.105 4.320 -0.001 0.000 0.319 56 A C -1.322 176.443 177.584 0.302 0.000 1.206 56 A CA -0.597 51.588 52.037 0.247 0.000 0.835 56 A CB 0.444 19.540 19.000 0.159 0.000 1.164 56 A HN 0.502 nan 8.150 nan 0.000 0.505 57 V N 2.609 122.714 119.914 0.318 0.000 2.531 57 V HA 0.345 4.464 4.120 -0.001 0.000 0.301 57 V C 0.009 176.400 176.094 0.495 0.000 1.034 57 V CA -0.625 61.918 62.300 0.406 0.000 0.865 57 V CB 1.559 33.713 31.823 0.551 0.000 0.995 57 V HN 1.004 nan 8.190 nan 0.000 0.424 58 E N 2.835 123.226 120.200 0.318 0.000 2.200 58 E HA 0.345 4.694 4.350 -0.001 0.000 0.283 58 E C 0.087 176.773 176.600 0.144 0.000 1.015 58 E CA -0.212 56.348 56.400 0.267 0.000 0.819 58 E CB 1.213 31.004 29.700 0.152 0.000 1.081 58 E HN 0.730 nan 8.360 nan 0.000 0.397 59 S N 3.064 118.793 115.700 0.048 0.000 2.549 59 S HA -0.061 4.409 4.470 -0.001 0.000 0.286 59 S C 1.014 175.474 174.600 -0.234 0.000 1.314 59 S CA 0.176 58.134 58.200 -0.403 0.000 1.062 59 S CB 0.623 63.465 63.200 -0.597 0.000 0.865 59 S HN 0.670 nan 8.310 nan 0.000 0.498 60 E N 3.626 123.660 120.200 -0.276 0.000 2.478 60 E HA 0.119 4.469 4.350 -0.001 0.000 0.194 60 E C 1.353 177.823 176.600 -0.216 0.000 1.045 60 E CA 0.645 56.933 56.400 -0.186 0.000 0.868 60 E CB -0.077 29.529 29.700 -0.156 0.000 0.885 60 E HN 0.630 nan 8.360 nan 0.000 0.505 61 A N 1.027 123.641 122.820 -0.343 0.000 2.115 61 A HA 0.067 4.387 4.320 -0.001 0.000 0.211 61 A C 0.434 177.780 177.584 -0.397 0.000 1.169 61 A CA 0.081 51.869 52.037 -0.414 0.000 0.787 61 A CB 0.049 18.661 19.000 -0.646 0.000 0.858 61 A HN 0.196 nan 8.150 nan 0.000 0.474 62 H N 0.215 119.201 119.070 -0.139 0.000 2.541 62 H HA 0.323 4.879 4.556 -0.001 0.000 0.246 62 H C -2.932 172.374 175.328 -0.037 0.000 1.341 62 H CA -2.862 53.143 56.048 -0.072 0.000 1.469 62 H CB 0.006 29.730 29.762 -0.063 0.000 1.472 62 H HN 0.169 nan 8.280 nan 0.000 0.503 63 P HA 0.041 nan 4.420 nan 0.000 0.264 63 P C 1.249 178.595 177.300 0.077 0.000 1.183 63 P CA 1.283 64.416 63.100 0.055 0.000 0.763 63 P CB 0.741 32.460 31.700 0.032 0.000 0.807 64 G N 1.768 110.616 108.800 0.080 0.000 2.268 64 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.240 64 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.240 64 G C 0.282 175.251 174.900 0.115 0.000 1.010 64 G CA -0.015 45.134 45.100 0.082 0.000 0.618 64 G HN 0.591 nan 8.290 nan 0.000 0.516 65 S N 0.475 116.274 115.700 0.166 0.000 2.465 65 S HA 0.611 5.080 4.470 -0.001 0.000 0.279 65 S C 0.151 174.977 174.600 0.376 0.000 1.201 65 S CA -0.266 58.082 58.200 0.247 0.000 1.053 65 S CB 2.053 65.436 63.200 0.306 0.000 0.953 65 S HN 0.678 nan 8.310 nan 0.000 0.488 66 V N 3.818 123.892 119.914 0.266 0.000 2.628 66 V HA 0.534 4.654 4.120 -0.001 0.000 0.306 66 V C -0.261 175.845 176.094 0.021 0.000 1.045 66 V CA -0.694 61.754 62.300 0.247 0.000 0.905 66 V CB 2.028 33.923 31.823 0.120 0.000 0.997 66 V HN 0.741 nan 8.190 nan 0.000 0.436 67 Q N 2.474 122.181 119.800 -0.153 0.000 2.413 67 Q HA 0.742 5.081 4.340 -0.001 0.000 0.276 67 Q C -1.044 174.605 176.000 -0.586 0.000 1.099 67 Q CA -0.534 54.882 55.803 -0.645 0.000 0.814 67 Q CB 2.544 30.433 28.738 -1.415 0.000 1.379 67 Q HN 0.800 nan 8.270 nan 0.000 0.436 68 I N -1.037 119.082 120.570 -0.752 0.000 2.562 68 I HA 0.709 4.878 4.170 -0.001 0.000 0.301 68 I C -1.247 174.427 176.117 -0.738 0.000 1.003 68 I CA -0.886 60.108 61.300 -0.510 0.000 1.127 68 I CB 1.389 39.088 38.000 -0.500 0.000 1.304 68 I HN 0.500 nan 8.210 nan 0.000 0.446 69 Y N 2.836 123.248 120.300 0.188 0.000 2.597 69 Y HA 0.573 5.122 4.550 -0.001 0.000 0.340 69 Y C -2.687 173.335 175.900 0.203 0.000 1.097 69 Y CA -2.450 55.752 58.100 0.169 0.000 1.037 69 Y CB 1.864 40.400 38.460 0.126 0.000 1.305 69 Y HN 0.420 nan 8.280 nan 0.000 0.463 70 P HA 0.060 nan 4.420 nan 0.000 0.274 70 P C 0.894 178.334 177.300 0.234 0.000 1.231 70 P CA -0.098 63.077 63.100 0.125 0.000 0.790 70 P CB 1.434 33.183 31.700 0.082 0.000 0.951 71 V N 2.756 122.808 119.914 0.230 0.000 2.370 71 V HA -0.328 3.792 4.120 -0.001 0.000 0.252 71 V C 2.054 178.286 176.094 0.230 0.000 1.068 71 V CA 2.898 65.408 62.300 0.349 0.000 1.061 71 V CB -1.350 30.635 31.823 0.270 0.000 0.656 71 V HN 0.664 nan 8.190 nan 0.000 0.455 72 A N -0.605 122.298 122.820 0.138 0.000 2.070 72 A HA 0.062 4.381 4.320 -0.001 0.000 0.220 72 A C 2.218 179.866 177.584 0.107 0.000 1.159 72 A CA 1.769 53.866 52.037 0.101 0.000 0.656 72 A CB -0.692 18.346 19.000 0.064 0.000 0.800 72 A HN 0.937 nan 8.150 nan 0.000 0.453 73 A N -1.759 121.137 122.820 0.126 0.000 2.251 73 A HA 0.491 4.810 4.320 -0.001 0.000 0.209 73 A C 0.415 178.021 177.584 0.037 0.000 1.187 73 A CA 0.309 52.388 52.037 0.069 0.000 0.823 73 A CB -0.105 18.930 19.000 0.058 0.000 0.846 73 A HN 0.331 nan 8.150 nan 0.000 0.486 74 L N 0.046 121.339 121.223 0.116 0.000 2.333 74 L HA 0.535 4.874 4.340 -0.001 0.000 0.269 74 L C -0.156 176.817 176.870 0.170 0.000 1.010 74 L CA -0.712 54.197 54.840 0.115 0.000 0.818 74 L CB 1.831 44.039 42.059 0.249 0.000 1.306 74 L HN 0.499 nan 8.230 nan 0.000 0.430 75 E N 1.882 122.111 120.200 0.048 0.000 2.331 75 E HA 0.464 4.814 4.350 -0.001 0.000 0.275 75 E C -1.099 175.454 176.600 -0.080 0.000 0.895 75 E CA -1.015 55.435 56.400 0.083 0.000 0.753 75 E CB 2.067 31.807 29.700 0.066 0.000 1.216 75 E HN 0.450 nan 8.360 nan 0.000 0.434 76 R N 2.795 123.278 120.500 -0.027 0.000 2.490 76 R HA 0.361 4.700 4.340 -0.001 0.000 0.280 76 R C -0.046 176.216 176.300 -0.063 0.000 1.077 76 R CA -0.286 55.739 56.100 -0.126 0.000 1.065 76 R CB 0.563 30.868 30.300 0.008 0.000 1.003 76 R HN 0.657 nan 8.270 nan 0.000 0.470 77 I N 1.735 122.255 120.570 -0.084 0.000 2.447 77 I HA 0.546 4.715 4.170 -0.001 0.000 0.287 77 I C -1.147 174.943 176.117 -0.045 0.000 1.023 77 I CA -1.043 60.226 61.300 -0.053 0.000 1.083 77 I CB 1.848 39.811 38.000 -0.061 0.000 1.245 77 I HN 0.723 nan 8.210 nan 0.000 0.434 78 N N 0.000 118.684 118.700 -0.026 0.000 1.763 78 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 78 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 78 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 78 N HN 0.000 nan 8.380 nan 0.000 0.667