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 2p4t_1_A DATA FIRST_RESID 21 DATA SEQUENCE NATFGMGDRV RKKSGAAWQG QIVGWYCTNL TPEGYAVESE AHPGSVHIYP DATA SEQUENCE VAALERIN 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 21 N HA 0.000 nan 4.740 nan 0.000 0.220 21 N C 0.000 175.466 175.510 -0.074 0.000 1.280 21 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 21 N CB 0.000 38.446 38.487 -0.069 0.000 1.341 22 A N 0.899 123.682 122.820 -0.062 0.000 2.592 22 A HA -0.006 4.314 4.320 -0.001 0.000 0.250 22 A C 1.260 178.815 177.584 -0.049 0.000 1.017 22 A CA 0.916 52.948 52.037 -0.008 0.000 0.794 22 A CB -0.018 19.023 19.000 0.068 0.000 0.917 22 A HN 0.339 nan 8.150 nan 0.000 0.515 23 T N 2.610 117.100 114.554 -0.107 0.000 2.812 23 T HA 0.122 4.472 4.350 -0.001 0.000 0.264 23 T C 0.137 174.512 174.700 -0.543 0.000 1.042 23 T CA 1.290 63.123 62.100 -0.445 0.000 1.140 23 T CB -0.276 68.133 68.868 -0.764 0.000 0.870 23 T HN 0.509 nan 8.240 nan 0.000 0.445 24 F N -0.212 119.666 119.950 -0.120 0.000 2.618 24 F HA 0.712 5.239 4.527 -0.001 0.000 0.332 24 F C 0.721 176.501 175.800 -0.033 0.000 1.061 24 F CA -1.709 56.163 58.000 -0.214 0.000 0.974 24 F CB 1.109 39.765 39.000 -0.573 0.000 1.310 24 F HN -0.008 nan 8.300 nan 0.000 0.491 25 G N 0.255 109.182 108.800 0.211 0.000 2.630 25 G HA2 0.542 4.502 3.960 -0.001 0.000 0.296 25 G HA3 0.542 4.502 3.960 -0.001 0.000 0.296 25 G C -0.968 174.030 174.900 0.165 0.000 1.285 25 G CA -1.087 44.122 45.100 0.181 0.000 0.958 25 G HN 0.313 nan 8.290 nan 0.000 0.479 26 M N 0.676 120.376 119.600 0.167 0.000 2.248 26 M HA 0.198 4.677 4.480 -0.001 0.000 0.343 26 M C 1.597 177.953 176.300 0.094 0.000 1.243 26 M CA 1.550 56.939 55.300 0.147 0.000 1.025 26 M CB 0.022 32.705 32.600 0.138 0.000 1.759 26 M HN 1.583 nan 8.290 nan 0.000 0.452 27 G N 2.552 111.397 108.800 0.076 0.000 2.205 27 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.261 27 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.261 27 G C -0.012 174.896 174.900 0.013 0.000 0.980 27 G CA 0.073 45.198 45.100 0.042 0.000 0.632 27 G HN 0.638 nan 8.290 nan 0.000 0.533 28 D N 0.371 120.772 120.400 0.003 0.000 2.443 28 D HA 0.331 4.971 4.640 -0.001 0.000 0.239 28 D C 0.883 177.123 176.300 -0.100 0.000 1.136 28 D CA 0.053 54.025 54.000 -0.047 0.000 0.879 28 D CB 0.613 41.368 40.800 -0.075 0.000 1.195 28 D HN 0.441 nan 8.370 nan 0.000 0.443 29 R N 1.603 122.041 120.500 -0.102 0.000 2.254 29 R HA 0.419 4.759 4.340 -0.001 0.000 0.318 29 R C -0.591 175.601 176.300 -0.179 0.000 1.031 29 R CA -0.534 55.497 56.100 -0.114 0.000 0.905 29 R CB 0.461 30.712 30.300 -0.082 0.000 1.050 29 R HN 0.310 nan 8.270 nan 0.000 0.456 30 V N 1.535 121.330 119.914 -0.199 0.000 3.160 30 V HA 0.754 4.874 4.120 -0.001 0.000 0.310 30 V C -1.087 174.925 176.094 -0.136 0.000 1.181 30 V CA -1.224 60.921 62.300 -0.258 0.000 1.047 30 V CB 2.031 33.559 31.823 -0.492 0.000 1.068 30 V HN 0.967 nan 8.190 nan 0.000 0.441 31 R N 0.488 120.919 120.500 -0.116 0.000 2.808 31 R HA 0.648 4.988 4.340 -0.001 0.000 0.272 31 R C -0.996 175.269 176.300 -0.058 0.000 0.995 31 R CA -0.974 55.091 56.100 -0.059 0.000 0.917 31 R CB 2.268 32.533 30.300 -0.059 0.000 1.217 31 R HN 0.766 nan 8.270 nan 0.000 0.471 32 K N 1.370 121.738 120.400 -0.054 0.000 2.350 32 K HA 0.080 4.399 4.320 -0.001 0.000 0.279 32 K C 0.290 176.853 176.600 -0.061 0.000 1.027 32 K CA -0.023 56.187 56.287 -0.128 0.000 0.969 32 K CB 0.897 33.281 32.500 -0.193 0.000 0.954 32 K HN 0.608 nan 8.250 nan 0.000 0.474 33 K N 0.866 121.237 120.400 -0.047 0.000 2.167 33 K HA -0.039 4.281 4.320 -0.001 0.000 0.203 33 K C 0.333 176.928 176.600 -0.008 0.000 1.052 33 K CA 0.808 57.086 56.287 -0.015 0.000 0.956 33 K CB 0.165 32.668 32.500 0.005 0.000 0.735 33 K HN 0.725 nan 8.250 nan 0.000 0.451 34 S N -1.668 114.026 115.700 -0.011 0.000 2.625 34 S HA 0.644 5.114 4.470 -0.001 0.000 0.271 34 S C 0.196 174.804 174.600 0.013 0.000 1.161 34 S CA -0.510 57.693 58.200 0.005 0.000 0.820 34 S CB 1.663 64.870 63.200 0.012 0.000 1.137 34 S HN 0.383 nan 8.310 nan 0.000 0.470 35 G N 1.117 109.933 108.800 0.027 0.000 2.539 35 G HA2 0.291 4.251 3.960 -0.001 0.000 0.256 35 G HA3 0.291 4.251 3.960 -0.001 0.000 0.256 35 G C 0.378 175.313 174.900 0.059 0.000 1.233 35 G CA 0.086 45.211 45.100 0.043 0.000 0.936 35 G HN 2.189 nan 8.290 nan 0.000 0.571 36 A N 0.049 122.922 122.820 0.087 0.000 2.540 36 A HA 0.651 4.970 4.320 -0.001 0.000 0.239 36 A C 1.084 178.754 177.584 0.143 0.000 1.061 36 A CA 1.551 53.666 52.037 0.129 0.000 0.758 36 A CB -0.195 18.911 19.000 0.177 0.000 0.991 36 A HN 2.503 nan 8.150 nan 0.000 0.502 37 A N 2.643 125.554 122.820 0.152 0.000 2.304 37 A HA 0.629 4.949 4.320 -0.001 0.000 0.271 37 A C -0.241 177.525 177.584 0.302 0.000 1.091 37 A CA -0.298 51.825 52.037 0.143 0.000 0.812 37 A CB 0.468 19.509 19.000 0.069 0.000 1.056 37 A HN 1.244 nan 8.150 nan 0.000 0.489 38 W N 0.580 121.851 121.300 -0.048 0.000 3.707 38 W HA 0.464 5.124 4.660 -0.000 0.000 0.294 38 W C -1.666 174.816 176.519 -0.062 0.000 1.248 38 W CA -0.177 57.147 57.345 -0.035 0.000 1.217 38 W CB 1.424 30.915 29.460 0.051 0.000 1.306 38 W HN 0.883 nan 8.180 nan 0.000 0.532 39 Q N 3.466 123.013 119.800 -0.421 0.000 2.352 39 Q HA 0.592 4.932 4.340 -0.001 0.000 0.270 39 Q C -0.541 175.259 176.000 -0.333 0.000 1.006 39 Q CA 0.016 55.669 55.803 -0.251 0.000 0.880 39 Q CB 2.337 30.950 28.738 -0.210 0.000 1.392 39 Q HN 0.784 nan 8.270 nan 0.000 0.401 40 G N 1.843 110.542 108.800 -0.167 0.000 2.367 40 G HA2 0.078 4.038 3.960 -0.001 0.000 0.272 40 G HA3 0.078 4.038 3.960 -0.001 0.000 0.272 40 G C -1.660 173.210 174.900 -0.049 0.000 1.271 40 G CA -0.751 44.270 45.100 -0.131 0.000 0.893 40 G HN 0.454 nan 8.290 nan 0.000 0.485 41 Q N 0.025 119.821 119.800 -0.008 0.000 2.222 41 Q HA 0.431 4.771 4.340 -0.001 0.000 0.252 41 Q C -0.020 176.018 176.000 0.063 0.000 0.926 41 Q CA -0.793 55.015 55.803 0.009 0.000 0.899 41 Q CB 2.093 30.840 28.738 0.015 0.000 1.250 41 Q HN 0.415 nan 8.270 nan 0.000 0.441 42 I N 2.807 123.401 120.570 0.040 0.000 2.618 42 I HA -0.074 4.096 4.170 -0.001 0.000 0.284 42 I C 1.148 177.363 176.117 0.163 0.000 1.146 42 I CA 0.603 61.982 61.300 0.131 0.000 1.425 42 I CB 0.624 38.684 38.000 0.100 0.000 1.383 42 I HN 0.529 nan 8.210 nan 0.000 0.562 43 V N 2.890 122.925 119.914 0.203 0.000 3.398 43 V HA 0.707 4.827 4.120 -0.001 0.000 0.298 43 V C 0.399 176.607 176.094 0.190 0.000 1.496 43 V CA 0.455 62.858 62.300 0.171 0.000 1.044 43 V CB 0.288 32.191 31.823 0.134 0.000 0.880 43 V HN 0.878 nan 8.190 nan 0.000 0.443 44 G N -0.548 108.415 108.800 0.271 0.000 2.340 44 G HA2 0.488 4.448 3.960 -0.001 0.000 0.299 44 G HA3 0.488 4.448 3.960 -0.001 0.000 0.299 44 G C -2.133 173.007 174.900 0.399 0.000 1.291 44 G CA -0.147 45.108 45.100 0.258 0.000 0.841 44 G HN 0.987 nan 8.290 nan 0.000 0.500 45 W N -0.657 120.731 121.300 0.146 0.000 3.137 45 W HA 0.732 5.392 4.660 -0.001 0.000 0.324 45 W C -2.134 174.462 176.519 0.129 0.000 1.253 45 W CA -1.391 55.980 57.345 0.044 0.000 1.183 45 W CB 1.082 30.493 29.460 -0.082 0.000 1.424 45 W HN 1.176 nan 8.180 nan 0.000 0.566 46 Y N 0.006 120.362 120.300 0.093 0.000 2.670 46 Y HA 0.710 5.260 4.550 -0.001 0.000 0.334 46 Y C -1.661 174.380 175.900 0.235 0.000 1.185 46 Y CA -1.914 56.109 58.100 -0.129 0.000 1.053 46 Y CB 1.248 39.579 38.460 -0.215 0.000 1.298 46 Y HN 0.808 nan 8.280 nan 0.000 0.459 47 C N 2.915 122.320 119.300 0.176 0.000 2.607 47 C HA 0.875 5.334 4.460 -0.001 0.000 0.350 47 C C -0.679 174.370 174.990 0.097 0.000 1.101 47 C CA 0.709 59.785 59.018 0.097 0.000 1.282 47 C CB 0.294 28.203 27.740 0.282 0.000 1.825 47 C HN 1.314 nan 8.230 nan 0.000 0.460 48 T N 2.418 116.997 114.554 0.041 0.000 2.838 48 T HA 0.453 4.802 4.350 -0.001 0.000 0.292 48 T C 0.665 175.381 174.700 0.026 0.000 1.113 48 T CA -0.449 61.688 62.100 0.062 0.000 1.008 48 T CB 1.269 70.197 68.868 0.099 0.000 1.259 48 T HN 0.511 nan 8.240 nan 0.000 0.520 49 N N -0.403 118.313 118.700 0.027 0.000 2.166 49 N HA 0.006 4.746 4.740 -0.001 0.000 0.186 49 N C 1.614 177.132 175.510 0.013 0.000 1.019 49 N CA 0.798 53.857 53.050 0.015 0.000 0.856 49 N CB -0.435 38.060 38.487 0.014 0.000 0.993 49 N HN 0.520 nan 8.380 nan 0.000 0.426 50 L N -0.391 120.846 121.223 0.024 0.000 2.109 50 L HA 0.093 4.433 4.340 -0.001 0.000 0.207 50 L C -0.058 176.825 176.870 0.021 0.000 1.086 50 L CA 1.377 56.233 54.840 0.027 0.000 0.760 50 L CB -0.119 41.963 42.059 0.039 0.000 0.910 50 L HN -0.051 nan 8.230 nan 0.000 0.437 51 T N 1.843 116.403 114.554 0.010 0.000 3.226 51 T HA 0.306 4.655 4.350 -0.001 0.000 0.378 51 T C -2.145 172.484 174.700 -0.119 0.000 1.380 51 T CA -0.797 61.275 62.100 -0.047 0.000 1.396 51 T CB 1.177 70.019 68.868 -0.043 0.000 1.044 51 T HN 0.099 nan 8.240 nan 0.000 0.586 52 P HA 0.005 nan 4.420 nan 0.000 0.226 52 P C 0.227 177.450 177.300 -0.128 0.000 1.153 52 P CA 0.773 63.827 63.100 -0.078 0.000 0.777 52 P CB 0.631 32.302 31.700 -0.048 0.000 0.794 53 E N 0.223 120.321 120.200 -0.171 0.000 2.373 53 E HA 0.507 4.857 4.350 -0.001 0.000 0.251 53 E C -0.936 175.473 176.600 -0.318 0.000 0.923 53 E CA -0.636 55.628 56.400 -0.226 0.000 0.798 53 E CB 0.928 30.558 29.700 -0.117 0.000 1.303 53 E HN -0.030 nan 8.360 nan 0.000 0.412 54 G N 2.711 111.141 108.800 -0.617 0.000 2.533 54 G HA2 0.583 4.543 3.960 -0.001 0.000 0.304 54 G HA3 0.583 4.543 3.960 -0.001 0.000 0.304 54 G C -1.707 172.884 174.900 -0.516 0.000 1.263 54 G CA -0.393 44.283 45.100 -0.706 0.000 0.964 54 G HN 0.341 nan 8.290 nan 0.000 0.479 55 Y N -0.449 120.054 120.300 0.338 0.000 2.545 55 Y HA 0.656 5.206 4.550 -0.001 0.000 0.348 55 Y C 0.448 176.590 175.900 0.403 0.000 1.002 55 Y CA -0.772 57.580 58.100 0.420 0.000 1.039 55 Y CB 2.589 41.283 38.460 0.391 0.000 1.271 55 Y HN 0.768 nan 8.280 nan 0.000 0.467 56 A N 1.794 124.883 122.820 0.449 0.000 2.301 56 A HA 0.788 5.108 4.320 -0.001 0.000 0.312 56 A C -1.319 176.454 177.584 0.315 0.000 1.182 56 A CA -0.577 51.621 52.037 0.268 0.000 0.826 56 A CB 0.493 19.581 19.000 0.147 0.000 1.134 56 A HN 0.499 nan 8.150 nan 0.000 0.501 57 V N 2.603 122.715 119.914 0.331 0.000 2.525 57 V HA 0.312 4.432 4.120 -0.001 0.000 0.299 57 V C -0.070 176.325 176.094 0.501 0.000 1.034 57 V CA -0.595 61.946 62.300 0.402 0.000 0.863 57 V CB 1.541 33.688 31.823 0.539 0.000 0.999 57 V HN 1.017 nan 8.190 nan 0.000 0.423 58 E N 2.836 123.221 120.200 0.308 0.000 2.229 58 E HA 0.326 4.676 4.350 -0.001 0.000 0.283 58 E C 0.169 176.828 176.600 0.100 0.000 1.030 58 E CA -0.168 56.380 56.400 0.247 0.000 0.836 58 E CB 1.105 30.886 29.700 0.134 0.000 1.068 58 E HN 0.729 nan 8.360 nan 0.000 0.401 59 S N 3.156 118.837 115.700 -0.032 0.000 2.552 59 S HA -0.072 4.397 4.470 -0.001 0.000 0.289 59 S C 1.077 175.507 174.600 -0.284 0.000 1.304 59 S CA 0.261 58.168 58.200 -0.489 0.000 1.063 59 S CB 0.583 63.316 63.200 -0.778 0.000 0.848 59 S HN 0.677 nan 8.310 nan 0.000 0.499 60 E N 4.022 124.032 120.200 -0.316 0.000 2.371 60 E HA 0.058 4.408 4.350 -0.001 0.000 0.194 60 E C 1.548 178.001 176.600 -0.245 0.000 1.012 60 E CA 0.768 57.039 56.400 -0.215 0.000 0.860 60 E CB -0.155 29.439 29.700 -0.177 0.000 0.811 60 E HN 0.648 nan 8.360 nan 0.000 0.502 61 A N 1.243 123.834 122.820 -0.381 0.000 1.997 61 A HA 0.024 4.343 4.320 -0.001 0.000 0.212 61 A C 0.632 177.961 177.584 -0.425 0.000 1.178 61 A CA 0.304 52.071 52.037 -0.450 0.000 0.698 61 A CB -0.066 18.541 19.000 -0.653 0.000 0.842 61 A HN 0.218 nan 8.150 nan 0.000 0.458 62 H N 0.084 119.040 119.070 -0.190 0.000 2.645 62 H HA 0.344 4.899 4.556 -0.001 0.000 0.257 62 H C -2.865 172.419 175.328 -0.073 0.000 1.269 62 H CA -2.940 53.040 56.048 -0.114 0.000 1.409 62 H CB -0.135 29.561 29.762 -0.109 0.000 1.434 62 H HN 0.184 nan 8.280 nan 0.000 0.505 63 P HA 0.023 nan 4.420 nan 0.000 0.264 63 P C 1.234 178.570 177.300 0.061 0.000 1.183 63 P CA 1.289 64.408 63.100 0.032 0.000 0.763 63 P CB 0.728 32.438 31.700 0.016 0.000 0.807 64 G N 1.606 110.446 108.800 0.066 0.000 2.241 64 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.244 64 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.244 64 G C 0.512 175.482 174.900 0.117 0.000 0.998 64 G CA 0.248 45.394 45.100 0.076 0.000 0.621 64 G HN 0.766 nan 8.290 nan 0.000 0.519 65 S N 0.149 115.948 115.700 0.164 0.000 2.489 65 S HA 0.617 5.087 4.470 -0.001 0.000 0.277 65 S C 0.043 174.887 174.600 0.406 0.000 1.230 65 S CA -0.039 58.322 58.200 0.268 0.000 1.053 65 S CB 1.166 64.552 63.200 0.311 0.000 0.955 65 S HN 0.937 nan 8.310 nan 0.000 0.488 66 V N 6.327 126.459 119.914 0.362 0.000 2.588 66 V HA 0.482 4.602 4.120 -0.001 0.000 0.304 66 V C -0.439 175.790 176.094 0.225 0.000 1.042 66 V CA -0.767 61.738 62.300 0.341 0.000 0.877 66 V CB 1.728 33.653 31.823 0.169 0.000 0.996 66 V HN 0.936 nan 8.190 nan 0.000 0.425 67 H N 3.660 122.597 119.070 -0.223 0.000 2.621 67 H HA 0.703 5.258 4.556 -0.000 0.000 0.360 67 H C -0.678 174.343 175.328 -0.513 0.000 1.163 67 H CA -0.888 54.739 56.048 -0.701 0.000 1.194 67 H CB 2.590 31.449 29.762 -1.505 0.000 1.649 67 H HN 0.663 nan 8.280 nan 0.000 0.532 68 I N -0.288 119.948 120.570 -0.557 0.000 2.493 68 I HA 0.486 4.656 4.170 -0.001 0.000 0.298 68 I C -1.475 174.325 176.117 -0.528 0.000 0.998 68 I CA -0.725 60.360 61.300 -0.357 0.000 1.137 68 I CB 1.290 38.964 38.000 -0.543 0.000 1.310 68 I HN 0.384 nan 8.210 nan 0.000 0.445 69 Y N 3.158 123.638 120.300 0.301 0.000 2.571 69 Y HA 0.548 5.098 4.550 -0.001 0.000 0.341 69 Y C -2.666 173.422 175.900 0.314 0.000 1.076 69 Y CA -2.451 55.805 58.100 0.261 0.000 1.029 69 Y CB 2.043 40.620 38.460 0.195 0.000 1.308 69 Y HN 0.425 nan 8.280 nan 0.000 0.461 70 P HA 0.028 nan 4.420 nan 0.000 0.272 70 P C 0.854 178.346 177.300 0.320 0.000 1.223 70 P CA 0.015 63.256 63.100 0.235 0.000 0.784 70 P CB 1.190 32.991 31.700 0.168 0.000 0.923 71 V N 2.781 122.878 119.914 0.305 0.000 2.380 71 V HA -0.297 3.822 4.120 -0.001 0.000 0.251 71 V C 1.962 178.212 176.094 0.260 0.000 1.063 71 V CA 2.784 65.320 62.300 0.393 0.000 1.055 71 V CB -1.337 30.662 31.823 0.293 0.000 0.657 71 V HN 0.657 nan 8.190 nan 0.000 0.455 72 A N -0.618 122.300 122.820 0.164 0.000 2.121 72 A HA 0.135 4.455 4.320 -0.001 0.000 0.218 72 A C 2.222 179.876 177.584 0.117 0.000 1.154 72 A CA 1.588 53.694 52.037 0.116 0.000 0.679 72 A CB -0.637 18.410 19.000 0.078 0.000 0.795 72 A HN 0.874 nan 8.150 nan 0.000 0.458 73 A N -1.103 121.800 122.820 0.139 0.000 2.208 73 A HA 0.502 4.821 4.320 -0.001 0.000 0.209 73 A C 0.720 178.322 177.584 0.030 0.000 1.161 73 A CA 0.184 52.262 52.037 0.068 0.000 0.782 73 A CB -0.152 18.878 19.000 0.051 0.000 0.816 73 A HN 0.411 nan 8.150 nan 0.000 0.477 74 L N -0.083 121.217 121.223 0.128 0.000 2.323 74 L HA 0.539 4.879 4.340 -0.001 0.000 0.265 74 L C -0.377 176.588 176.870 0.158 0.000 1.012 74 L CA -0.858 54.036 54.840 0.090 0.000 0.820 74 L CB 2.006 44.136 42.059 0.119 0.000 1.334 74 L HN 0.458 nan 8.230 nan 0.000 0.427 75 E N 1.048 121.266 120.200 0.031 0.000 2.356 75 E HA 0.458 4.808 4.350 -0.001 0.000 0.275 75 E C -1.257 175.296 176.600 -0.078 0.000 0.904 75 E CA -1.106 55.345 56.400 0.085 0.000 0.757 75 E CB 2.449 32.188 29.700 0.065 0.000 1.232 75 E HN 0.427 nan 8.360 nan 0.000 0.442 76 R N 2.467 122.966 120.500 -0.002 0.000 2.490 76 R HA 0.425 4.764 4.340 -0.001 0.000 0.280 76 R C -0.042 176.233 176.300 -0.043 0.000 1.077 76 R CA -0.190 55.859 56.100 -0.085 0.000 1.065 76 R CB 0.487 30.827 30.300 0.068 0.000 1.003 76 R HN 0.662 nan 8.270 nan 0.000 0.470 77 I N -0.498 120.031 120.570 -0.069 0.000 3.108 77 I HA 0.493 4.663 4.170 -0.001 0.000 0.312 77 I C -0.647 175.447 176.117 -0.040 0.000 1.095 77 I CA -1.437 59.836 61.300 -0.045 0.000 1.000 77 I CB 2.181 40.148 38.000 -0.055 0.000 1.229 77 I HN 0.525 nan 8.210 nan 0.000 0.454 78 N N 0.000 118.682 118.700 -0.030 0.000 1.763 78 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 78 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 78 N CB 0.000 38.475 38.487 -0.019 0.000 1.341 78 N HN 0.000 nan 8.380 nan 0.000 0.667