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 2rk2_1_A DATA FIRST_RESID 21 DATA SEQUENCE NATFGMGDRV RKKSGAAWQG QIVGWYCTNL TPEGYAVESE AHPGSVQIYP 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 0.000 175.473 175.510 -0.062 0.000 1.280 21 N CA 0.000 53.013 53.050 -0.062 0.000 0.885 21 N CB 0.000 38.446 38.487 -0.068 0.000 1.341 22 A N 0.752 123.541 122.820 -0.052 0.000 2.450 22 A HA 0.535 4.759 4.320 -0.161 0.000 0.255 22 A C 1.605 179.166 177.584 -0.038 0.000 1.096 22 A CA 1.004 53.039 52.037 -0.004 0.000 0.778 22 A CB -0.167 18.862 19.000 0.049 0.000 1.031 22 A HN 0.451 nan 8.150 nan 0.000 0.494 23 T N 2.028 116.513 114.554 -0.116 0.000 2.821 23 T HA 0.055 4.308 4.350 -0.161 0.000 0.267 23 T C -0.029 174.370 174.700 -0.501 0.000 1.046 23 T CA 1.452 63.295 62.100 -0.428 0.000 1.139 23 T CB -0.375 68.043 68.868 -0.751 0.000 0.871 23 T HN 0.497 nan 8.240 nan 0.000 0.454 24 F N -0.322 119.564 119.950 -0.107 0.000 2.611 24 F HA 0.697 5.127 4.527 -0.163 0.000 0.324 24 F C 0.663 176.435 175.800 -0.046 0.000 1.061 24 F CA -1.758 56.115 58.000 -0.211 0.000 0.954 24 F CB 1.237 39.895 39.000 -0.569 0.000 1.301 24 F HN -0.029 nan 8.300 nan 0.000 0.482 25 G N 0.572 109.489 108.800 0.196 0.000 2.600 25 G HA2 0.545 4.409 3.960 -0.161 0.000 0.303 25 G HA3 0.545 4.409 3.960 -0.161 0.000 0.303 25 G C -0.833 174.162 174.900 0.159 0.000 1.253 25 G CA -1.107 44.095 45.100 0.170 0.000 0.974 25 G HN 0.356 nan 8.290 nan 0.000 0.483 26 M N 0.743 120.448 119.600 0.175 0.000 2.248 26 M HA 0.157 4.540 4.480 -0.161 0.000 0.343 26 M C 1.594 177.949 176.300 0.092 0.000 1.243 26 M CA 1.626 57.017 55.300 0.151 0.000 1.025 26 M CB -0.013 32.679 32.600 0.153 0.000 1.759 26 M HN 1.504 nan 8.290 nan 0.000 0.452 27 G N 2.504 111.347 108.800 0.071 0.000 2.205 27 G HA2 -0.204 3.659 3.960 -0.161 0.000 0.261 27 G HA3 -0.204 3.659 3.960 -0.161 0.000 0.261 27 G C -0.044 174.860 174.900 0.006 0.000 0.980 27 G CA 0.124 45.246 45.100 0.036 0.000 0.632 27 G HN 0.659 nan 8.290 nan 0.000 0.533 28 D N 0.325 120.721 120.400 -0.007 0.000 2.443 28 D HA 0.298 4.841 4.640 -0.161 0.000 0.239 28 D C 0.905 177.139 176.300 -0.110 0.000 1.136 28 D CA 0.132 54.097 54.000 -0.057 0.000 0.879 28 D CB 0.555 41.300 40.800 -0.093 0.000 1.195 28 D HN 0.451 nan 8.370 nan 0.000 0.443 29 R N 1.680 122.116 120.500 -0.106 0.000 2.221 29 R HA 0.406 4.650 4.340 -0.161 0.000 0.327 29 R C -0.629 175.563 176.300 -0.181 0.000 1.033 29 R CA -0.566 55.464 56.100 -0.117 0.000 0.887 29 R CB 0.469 30.720 30.300 -0.081 0.000 1.057 29 R HN 0.312 nan 8.270 nan 0.000 0.455 30 V N 1.723 121.514 119.914 -0.204 0.000 3.102 30 V HA 0.765 4.788 4.120 -0.161 0.000 0.312 30 V C -0.957 175.058 176.094 -0.132 0.000 1.135 30 V CA -1.183 60.960 62.300 -0.263 0.000 1.022 30 V CB 2.013 33.535 31.823 -0.502 0.000 1.056 30 V HN 0.965 nan 8.190 nan 0.000 0.436 31 R N 0.717 121.158 120.500 -0.100 0.000 2.836 31 R HA 0.653 4.896 4.340 -0.161 0.000 0.269 31 R C -0.930 175.362 176.300 -0.012 0.000 1.010 31 R CA -1.036 55.045 56.100 -0.033 0.000 0.930 31 R CB 2.115 32.390 30.300 -0.041 0.000 1.218 31 R HN 0.708 nan 8.270 nan 0.000 0.473 32 K N 1.332 121.734 120.400 0.004 0.000 2.379 32 K HA 0.056 4.280 4.320 -0.161 0.000 0.284 32 K C 0.295 176.875 176.600 -0.033 0.000 1.044 32 K CA 0.033 56.285 56.287 -0.059 0.000 0.974 32 K CB 0.817 33.240 32.500 -0.129 0.000 0.962 32 K HN 0.567 nan 8.250 nan 0.000 0.474 33 K N 0.963 121.350 120.400 -0.021 0.000 2.148 33 K HA -0.078 4.145 4.320 -0.161 0.000 0.204 33 K C 0.383 176.980 176.600 -0.006 0.000 1.050 33 K CA 1.078 57.365 56.287 -0.001 0.000 0.942 33 K CB 0.092 32.602 32.500 0.017 0.000 0.724 33 K HN 0.736 nan 8.250 nan 0.000 0.446 34 S N -2.206 113.484 115.700 -0.017 0.000 2.643 34 S HA 0.634 5.007 4.470 -0.161 0.000 0.270 34 S C 0.342 174.934 174.600 -0.013 0.000 1.166 34 S CA -0.637 57.559 58.200 -0.008 0.000 0.815 34 S CB 1.446 64.647 63.200 0.003 0.000 1.139 34 S HN 0.359 nan 8.310 nan 0.000 0.472 35 G N 1.271 110.072 108.800 0.002 0.000 2.574 35 G HA2 0.211 4.075 3.960 -0.161 0.000 0.286 35 G HA3 0.211 4.075 3.960 -0.161 0.000 0.286 35 G C 0.443 175.352 174.900 0.016 0.000 1.212 35 G CA 0.315 45.421 45.100 0.010 0.000 0.979 35 G HN 2.163 nan 8.290 nan 0.000 0.557 36 A N 0.192 123.027 122.820 0.025 0.000 2.498 36 A HA 0.714 4.937 4.320 -0.161 0.000 0.239 36 A C 0.908 178.530 177.584 0.062 0.000 1.068 36 A CA 1.407 53.480 52.037 0.059 0.000 0.766 36 A CB 0.072 19.128 19.000 0.093 0.000 1.003 36 A HN 2.458 nan 8.150 nan 0.000 0.497 37 A N 2.276 125.162 122.820 0.109 0.000 2.286 37 A HA 0.689 4.913 4.320 -0.161 0.000 0.286 37 A C -0.394 177.349 177.584 0.265 0.000 1.097 37 A CA -0.431 51.672 52.037 0.110 0.000 0.821 37 A CB 0.589 19.627 19.000 0.064 0.000 1.076 37 A HN 1.236 nan 8.150 nan 0.000 0.490 38 W N 0.639 121.911 121.300 -0.048 0.000 3.571 38 W HA 0.482 5.097 4.660 -0.075 0.000 0.294 38 W C -1.777 174.723 176.519 -0.031 0.000 1.257 38 W CA -0.178 57.163 57.345 -0.007 0.000 1.206 38 W CB 1.461 30.933 29.460 0.020 0.000 1.325 38 W HN 0.897 nan 8.180 nan 0.000 0.546 39 Q N 3.448 123.012 119.800 -0.394 0.000 2.352 39 Q HA 0.589 4.832 4.340 -0.161 0.000 0.270 39 Q C -0.602 175.209 176.000 -0.314 0.000 1.006 39 Q CA 0.063 55.730 55.803 -0.227 0.000 0.880 39 Q CB 2.244 30.870 28.738 -0.187 0.000 1.392 39 Q HN 0.806 nan 8.270 nan 0.000 0.401 40 G N 1.941 110.644 108.800 -0.162 0.000 2.367 40 G HA2 0.125 3.988 3.960 -0.161 0.000 0.272 40 G HA3 0.125 3.988 3.960 -0.161 0.000 0.272 40 G C -1.724 173.145 174.900 -0.050 0.000 1.271 40 G CA -0.735 44.290 45.100 -0.125 0.000 0.893 40 G HN 0.507 nan 8.290 nan 0.000 0.485 41 Q N -0.134 119.660 119.800 -0.009 0.000 2.266 41 Q HA 0.537 4.780 4.340 -0.161 0.000 0.261 41 Q C -0.038 175.991 176.000 0.050 0.000 0.985 41 Q CA -1.016 54.785 55.803 -0.003 0.000 0.873 41 Q CB 2.358 31.096 28.738 0.001 0.000 1.306 41 Q HN 0.431 nan 8.270 nan 0.000 0.447 42 I N 2.893 123.477 120.570 0.024 0.000 2.741 42 I HA -0.095 3.978 4.170 -0.161 0.000 0.288 42 I C 1.000 177.202 176.117 0.142 0.000 1.192 42 I CA 0.769 62.129 61.300 0.100 0.000 1.426 42 I CB 0.238 38.275 38.000 0.062 0.000 1.367 42 I HN 0.588 nan 8.210 nan 0.000 0.563 43 V N 3.137 123.156 119.914 0.175 0.000 3.330 43 V HA 0.714 4.737 4.120 -0.161 0.000 0.309 43 V C 0.449 176.630 176.094 0.144 0.000 1.481 43 V CA 0.421 62.805 62.300 0.141 0.000 1.068 43 V CB 0.240 32.127 31.823 0.105 0.000 0.935 43 V HN 0.888 nan 8.190 nan 0.000 0.453 44 G N -0.536 108.398 108.800 0.223 0.000 2.340 44 G HA2 0.507 4.371 3.960 -0.161 0.000 0.299 44 G HA3 0.507 4.371 3.960 -0.161 0.000 0.299 44 G C -2.092 172.978 174.900 0.283 0.000 1.291 44 G CA -0.163 45.006 45.100 0.114 0.000 0.841 44 G HN 0.871 nan 8.290 nan 0.000 0.500 45 W N -1.130 120.264 121.300 0.157 0.000 3.146 45 W HA 0.723 5.290 4.660 -0.154 0.000 0.319 45 W C -1.918 174.667 176.519 0.111 0.000 1.258 45 W CA -1.448 55.918 57.345 0.035 0.000 1.189 45 W CB 0.988 30.399 29.460 -0.083 0.000 1.412 45 W HN 1.169 nan 8.180 nan 0.000 0.567 46 Y N -0.457 119.950 120.300 0.178 0.000 2.624 46 Y HA 0.726 5.198 4.550 -0.130 0.000 0.334 46 Y C -1.457 174.520 175.900 0.130 0.000 1.155 46 Y CA -1.723 56.448 58.100 0.118 0.000 1.046 46 Y CB 1.164 39.593 38.460 -0.053 0.000 1.316 46 Y HN 0.680 nan 8.280 nan 0.000 0.457 47 C N 1.583 120.948 119.300 0.109 0.000 2.752 47 C HA 0.852 5.216 4.460 -0.161 0.000 0.360 47 C C -0.169 174.857 174.990 0.060 0.000 1.081 47 C CA -0.148 58.841 59.018 -0.048 0.000 1.272 47 C CB 0.883 28.608 27.740 -0.025 0.000 1.754 47 C HN 1.138 nan 8.230 nan 0.000 0.483 48 T N -1.025 113.547 114.554 0.030 0.000 2.858 48 T HA 0.444 4.697 4.350 -0.161 0.000 0.285 48 T C 0.571 175.282 174.700 0.019 0.000 1.052 48 T CA -0.435 61.700 62.100 0.059 0.000 1.009 48 T CB 1.100 70.032 68.868 0.106 0.000 1.241 48 T HN 0.417 nan 8.240 nan 0.000 0.542 49 N N -0.215 118.499 118.700 0.022 0.000 2.120 49 N HA 0.060 4.703 4.740 -0.161 0.000 0.188 49 N C 1.695 177.211 175.510 0.010 0.000 1.024 49 N CA 1.010 54.066 53.050 0.010 0.000 0.852 49 N CB -0.435 38.059 38.487 0.012 0.000 1.003 49 N HN 0.483 nan 8.380 nan 0.000 0.424 50 L N -0.786 120.451 121.223 0.023 0.000 2.240 50 L HA 0.041 4.284 4.340 -0.161 0.000 0.211 50 L C -0.045 176.839 176.870 0.024 0.000 1.106 50 L CA 0.914 55.770 54.840 0.027 0.000 0.793 50 L CB 0.076 42.158 42.059 0.038 0.000 0.927 50 L HN 0.092 nan 8.230 nan 0.000 0.446 51 T N -0.269 114.292 114.554 0.012 0.000 3.305 51 T HA 0.219 4.472 4.350 -0.161 0.000 0.348 51 T C -2.059 172.558 174.700 -0.138 0.000 1.394 51 T CA -0.860 61.210 62.100 -0.050 0.000 1.549 51 T CB 1.477 70.325 68.868 -0.034 0.000 0.962 51 T HN -0.136 nan 8.240 nan 0.000 0.609 52 P HA -0.039 nan 4.420 nan 0.000 0.225 52 P C 0.268 177.470 177.300 -0.164 0.000 1.148 52 P CA 0.937 63.976 63.100 -0.102 0.000 0.779 52 P CB 0.397 32.057 31.700 -0.065 0.000 0.780 53 E N -0.145 119.926 120.200 -0.215 0.000 2.502 53 E HA 0.477 4.730 4.350 -0.161 0.000 0.261 53 E C -0.828 175.519 176.600 -0.422 0.000 0.974 53 E CA -0.584 55.640 56.400 -0.293 0.000 0.795 53 E CB 0.578 30.183 29.700 -0.158 0.000 1.385 53 E HN -0.037 nan 8.360 nan 0.000 0.400 54 G N 2.497 110.842 108.800 -0.758 0.000 2.537 54 G HA2 0.581 4.444 3.960 -0.161 0.000 0.308 54 G HA3 0.581 4.444 3.960 -0.161 0.000 0.308 54 G C -1.624 172.847 174.900 -0.715 0.000 1.237 54 G CA -0.374 44.197 45.100 -0.882 0.000 0.968 54 G HN 0.330 nan 8.290 nan 0.000 0.481 55 Y N -0.485 119.954 120.300 0.233 0.000 2.512 55 Y HA 0.629 5.079 4.550 -0.166 0.000 0.348 55 Y C 0.484 176.607 175.900 0.373 0.000 0.990 55 Y CA -0.770 57.545 58.100 0.358 0.000 1.033 55 Y CB 2.500 41.166 38.460 0.343 0.000 1.259 55 Y HN 0.756 nan 8.280 nan 0.000 0.461 56 A N 2.053 125.127 122.820 0.422 0.000 2.301 56 A HA 0.745 4.968 4.320 -0.161 0.000 0.298 56 A C -1.190 176.559 177.584 0.275 0.000 1.185 56 A CA -0.506 51.676 52.037 0.242 0.000 0.830 56 A CB 0.324 19.392 19.000 0.113 0.000 1.112 56 A HN 0.509 nan 8.150 nan 0.000 0.508 57 V N 2.884 122.969 119.914 0.284 0.000 2.525 57 V HA 0.297 4.321 4.120 -0.161 0.000 0.299 57 V C -0.075 176.311 176.094 0.486 0.000 1.034 57 V CA -0.583 61.935 62.300 0.362 0.000 0.863 57 V CB 1.526 33.635 31.823 0.477 0.000 0.999 57 V HN 1.024 nan 8.190 nan 0.000 0.423 58 E N 2.881 123.263 120.200 0.302 0.000 2.229 58 E HA 0.355 4.608 4.350 -0.161 0.000 0.283 58 E C 0.121 176.799 176.600 0.132 0.000 1.030 58 E CA -0.179 56.374 56.400 0.256 0.000 0.836 58 E CB 1.177 30.957 29.700 0.134 0.000 1.068 58 E HN 0.710 nan 8.360 nan 0.000 0.401 59 S N 2.977 118.700 115.700 0.039 0.000 2.549 59 S HA -0.063 4.311 4.470 -0.161 0.000 0.286 59 S C 1.059 175.515 174.600 -0.240 0.000 1.314 59 S CA 0.183 58.130 58.200 -0.421 0.000 1.062 59 S CB 0.607 63.432 63.200 -0.625 0.000 0.865 59 S HN 0.674 nan 8.310 nan 0.000 0.498 60 E N 3.835 123.869 120.200 -0.277 0.000 2.435 60 E HA 0.065 4.318 4.350 -0.161 0.000 0.195 60 E C 1.494 177.957 176.600 -0.228 0.000 1.029 60 E CA 0.749 57.034 56.400 -0.192 0.000 0.865 60 E CB -0.137 29.464 29.700 -0.164 0.000 0.833 60 E HN 0.635 nan 8.360 nan 0.000 0.510 61 A N 1.190 123.793 122.820 -0.363 0.000 2.044 61 A HA 0.024 4.248 4.320 -0.161 0.000 0.213 61 A C 0.535 177.852 177.584 -0.444 0.000 1.169 61 A CA 0.255 52.020 52.037 -0.454 0.000 0.724 61 A CB -0.035 18.564 19.000 -0.670 0.000 0.840 61 A HN 0.228 nan 8.150 nan 0.000 0.463 62 H N -0.223 118.755 119.070 -0.153 0.000 2.541 62 H HA 0.315 4.775 4.556 -0.160 0.000 0.246 62 H C -2.974 172.326 175.328 -0.047 0.000 1.341 62 H CA -2.811 53.187 56.048 -0.083 0.000 1.469 62 H CB -0.019 29.701 29.762 -0.070 0.000 1.472 62 H HN 0.158 nan 8.280 nan 0.000 0.503 63 P HA 0.019 nan 4.420 nan 0.000 0.264 63 P C 1.223 178.564 177.300 0.068 0.000 1.183 63 P CA 1.440 64.565 63.100 0.043 0.000 0.763 63 P CB 0.716 32.430 31.700 0.023 0.000 0.807 64 G N 1.578 110.420 108.800 0.071 0.000 2.217 64 G HA2 -0.241 3.623 3.960 -0.161 0.000 0.246 64 G HA3 -0.241 3.623 3.960 -0.161 0.000 0.246 64 G C 0.415 175.380 174.900 0.108 0.000 0.990 64 G CA 0.204 45.348 45.100 0.073 0.000 0.627 64 G HN 0.753 nan 8.290 nan 0.000 0.522 65 S N 0.437 116.237 115.700 0.167 0.000 2.404 65 S HA 0.640 5.014 4.470 -0.161 0.000 0.309 65 S C 0.074 174.933 174.600 0.432 0.000 1.076 65 S CA -0.226 58.139 58.200 0.275 0.000 1.095 65 S CB 0.924 64.326 63.200 0.336 0.000 0.972 65 S HN 0.823 nan 8.310 nan 0.000 0.484 66 V N 6.095 126.179 119.914 0.284 0.000 2.628 66 V HA 0.577 4.601 4.120 -0.161 0.000 0.306 66 V C -0.235 175.862 176.094 0.005 0.000 1.045 66 V CA -0.689 61.758 62.300 0.245 0.000 0.905 66 V CB 1.897 33.783 31.823 0.104 0.000 0.997 66 V HN 0.802 nan 8.190 nan 0.000 0.436 67 Q N 3.529 123.219 119.800 -0.183 0.000 2.421 67 Q HA 0.661 4.904 4.340 -0.161 0.000 0.280 67 Q C -1.229 174.523 176.000 -0.413 0.000 1.085 67 Q CA -0.759 54.703 55.803 -0.567 0.000 0.807 67 Q CB 3.371 31.382 28.738 -1.213 0.000 1.405 67 Q HN 0.832 nan 8.270 nan 0.000 0.419 68 I N -1.550 118.675 120.570 -0.575 0.000 2.441 68 I HA 0.672 4.745 4.170 -0.161 0.000 0.295 68 I C -1.361 174.445 176.117 -0.519 0.000 0.994 68 I CA -0.810 60.293 61.300 -0.328 0.000 1.144 68 I CB 1.109 38.820 38.000 -0.482 0.000 1.314 68 I HN 0.463 nan 8.210 nan 0.000 0.445 69 Y N 3.434 123.893 120.300 0.265 0.000 2.597 69 Y HA 0.553 5.032 4.550 -0.119 0.000 0.340 69 Y C -2.646 173.424 175.900 0.282 0.000 1.097 69 Y CA -2.388 55.852 58.100 0.233 0.000 1.037 69 Y CB 2.075 40.619 38.460 0.140 0.000 1.305 69 Y HN 0.432 nan 8.280 nan 0.000 0.463 70 P HA -0.010 nan 4.420 nan 0.000 0.269 70 P C 0.882 178.356 177.300 0.290 0.000 1.215 70 P CA 0.133 63.353 63.100 0.200 0.000 0.780 70 P CB 1.064 32.857 31.700 0.155 0.000 0.898 71 V N 2.946 123.024 119.914 0.274 0.000 2.380 71 V HA -0.316 3.707 4.120 -0.161 0.000 0.251 71 V C 1.977 178.219 176.094 0.246 0.000 1.063 71 V CA 2.813 65.337 62.300 0.374 0.000 1.055 71 V CB -1.322 30.662 31.823 0.268 0.000 0.657 71 V HN 0.671 nan 8.190 nan 0.000 0.455 72 A N -0.706 122.207 122.820 0.155 0.000 2.121 72 A HA 0.116 4.340 4.320 -0.161 0.000 0.218 72 A C 2.234 179.891 177.584 0.121 0.000 1.154 72 A CA 1.638 53.742 52.037 0.112 0.000 0.679 72 A CB -0.627 18.418 19.000 0.074 0.000 0.795 72 A HN 0.859 nan 8.150 nan 0.000 0.458 73 A N -1.104 121.806 122.820 0.151 0.000 2.169 73 A HA 0.489 4.712 4.320 -0.161 0.000 0.212 73 A C 0.746 178.379 177.584 0.082 0.000 1.153 73 A CA 0.177 52.271 52.037 0.095 0.000 0.756 73 A CB -0.144 18.906 19.000 0.084 0.000 0.813 73 A HN 0.408 nan 8.150 nan 0.000 0.471 74 L N 0.116 121.445 121.223 0.176 0.000 2.333 74 L HA 0.516 4.759 4.340 -0.161 0.000 0.269 74 L C -0.262 176.736 176.870 0.214 0.000 1.010 74 L CA -0.804 54.131 54.840 0.159 0.000 0.818 74 L CB 1.925 44.111 42.059 0.212 0.000 1.306 74 L HN 0.471 nan 8.230 nan 0.000 0.430 75 E N 1.594 121.845 120.200 0.086 0.000 2.340 75 E HA 0.480 4.733 4.350 -0.161 0.000 0.273 75 E C -1.228 175.348 176.600 -0.040 0.000 0.891 75 E CA -1.103 55.369 56.400 0.121 0.000 0.757 75 E CB 2.480 32.229 29.700 0.081 0.000 1.231 75 E HN 0.450 nan 8.360 nan 0.000 0.439 76 R N 2.622 123.142 120.500 0.035 0.000 2.490 76 R HA 0.486 4.730 4.340 -0.161 0.000 0.278 76 R C -0.069 176.211 176.300 -0.033 0.000 1.069 76 R CA -0.284 55.770 56.100 -0.077 0.000 1.080 76 R CB 0.576 30.924 30.300 0.080 0.000 1.030 76 R HN 0.684 nan 8.270 nan 0.000 0.491 77 I N -0.555 119.979 120.570 -0.060 0.000 3.239 77 I HA 0.464 4.538 4.170 -0.161 0.000 0.314 77 I C -0.434 175.662 176.117 -0.035 0.000 1.126 77 I CA -1.546 59.731 61.300 -0.038 0.000 0.973 77 I CB 1.627 39.598 38.000 -0.048 0.000 1.252 77 I HN 0.483 nan 8.210 nan 0.000 0.463 78 N N 0.000 118.684 118.700 -0.026 0.000 1.763 78 N HA 0.000 4.643 4.740 -0.161 0.000 0.220 78 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 78 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 78 N HN 0.000 nan 8.380 nan 0.000 0.667