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 1yn8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GQRAVALYDF EPENDNELRL AEGDIVFISY KHGQGWLVAE NESGSKTGLV DATA SEQUENCE PEEFVSYIQ 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 175.075 174.900 0.291 0.000 0.946 1 G CA 0.000 45.221 45.100 0.202 0.000 0.502 2 Q N 0.200 120.154 119.800 0.257 0.000 2.267 2 Q HA 0.420 4.760 4.340 0.000 0.000 0.255 2 Q C 0.267 176.413 176.000 0.244 0.000 0.923 2 Q CA -0.445 55.489 55.803 0.219 0.000 0.925 2 Q CB 0.613 29.425 28.738 0.124 0.000 1.195 2 Q HN 0.441 nan 8.270 nan 0.000 0.417 3 R N 1.813 122.417 120.500 0.173 0.000 2.522 3 R HA 0.376 4.716 4.340 0.000 0.000 0.284 3 R C -0.646 175.643 176.300 -0.018 0.000 1.032 3 R CA 0.323 56.391 56.100 -0.053 0.000 1.049 3 R CB 0.633 30.924 30.300 -0.016 0.000 0.956 3 R HN 0.622 nan 8.270 nan 0.000 0.422 4 A N 2.216 124.903 122.820 -0.221 0.000 2.588 4 A HA 0.681 5.001 4.320 0.000 0.000 0.290 4 A C -1.550 175.881 177.584 -0.255 0.000 1.136 4 A CA -0.688 51.220 52.037 -0.214 0.000 0.681 4 A CB 2.054 20.865 19.000 -0.314 0.000 1.282 4 A HN 0.446 nan 8.150 nan 0.000 0.421 5 V N -0.287 119.491 119.914 -0.227 0.000 2.925 5 V HA 0.755 4.875 4.120 0.000 0.000 0.311 5 V C 0.081 176.062 176.094 -0.188 0.000 1.104 5 V CA -0.050 62.139 62.300 -0.185 0.000 0.954 5 V CB 1.772 33.504 31.823 -0.151 0.000 1.022 5 V HN 2.034 nan 8.190 nan 0.000 0.427 6 A N 5.597 128.333 122.820 -0.140 0.000 2.409 6 A HA 0.514 4.834 4.320 0.000 0.000 0.267 6 A C 0.702 178.167 177.584 -0.199 0.000 1.127 6 A CA -0.155 51.807 52.037 -0.124 0.000 0.795 6 A CB 0.318 19.303 19.000 -0.023 0.000 1.061 6 A HN 0.986 nan 8.150 nan 0.000 0.502 7 L N 1.408 122.410 121.223 -0.369 0.000 2.162 7 L HA 0.062 4.403 4.340 0.000 0.000 0.205 7 L C -0.196 176.267 176.870 -0.678 0.000 1.086 7 L CA 0.859 55.291 54.840 -0.680 0.000 0.778 7 L CB -0.317 41.022 42.059 -1.200 0.000 0.928 7 L HN 0.756 nan 8.230 nan 0.000 0.446 8 Y N -1.815 118.408 120.300 -0.128 0.000 2.581 8 Y HA 0.346 4.897 4.550 0.000 0.000 0.345 8 Y C -0.317 175.663 175.900 0.133 0.000 1.036 8 Y CA -2.397 55.641 58.100 -0.102 0.000 1.042 8 Y CB 0.308 38.516 38.460 -0.419 0.000 1.289 8 Y HN -0.187 nan 8.280 nan 0.000 0.471 9 D N 1.354 121.937 120.400 0.307 0.000 2.506 9 D HA 0.080 4.720 4.640 0.000 0.000 0.234 9 D C -1.089 175.523 176.300 0.519 0.000 1.143 9 D CA 0.905 55.087 54.000 0.303 0.000 0.871 9 D CB 0.291 41.204 40.800 0.188 0.000 1.190 9 D HN 0.391 nan 8.370 nan 0.000 0.459 10 F N 1.625 121.717 119.950 0.237 0.000 2.579 10 F HA 0.252 4.779 4.527 -0.000 0.000 0.325 10 F C -0.606 175.236 175.800 0.070 0.000 1.162 10 F CA -1.139 56.957 58.000 0.160 0.000 0.946 10 F CB 1.564 40.601 39.000 0.062 0.000 1.211 10 F HN 0.054 nan 8.300 nan 0.000 0.447 11 E N 8.186 128.068 120.200 -0.531 0.000 2.046 11 E HA 0.424 4.774 4.350 0.000 0.000 0.279 11 E C -2.150 173.958 176.600 -0.820 0.000 0.989 11 E CA -2.163 53.939 56.400 -0.497 0.000 0.798 11 E CB 1.325 30.895 29.700 -0.217 0.000 1.086 11 E HN 0.399 nan 8.360 nan 0.000 0.399 12 P HA -0.158 nan 4.420 nan 0.000 0.213 12 P C -0.509 176.641 177.300 -0.251 0.000 1.170 12 P CA 1.233 64.007 63.100 -0.544 0.000 0.893 12 P CB 0.185 31.730 31.700 -0.258 0.000 0.784 13 E N -3.179 116.920 120.200 -0.169 0.000 3.799 13 E HA -0.172 4.178 4.350 0.000 0.000 0.320 13 E C -0.106 176.455 176.600 -0.064 0.000 0.760 13 E CA 0.533 56.879 56.400 -0.091 0.000 1.153 13 E CB -1.960 27.703 29.700 -0.062 0.000 1.589 13 E HN 0.391 nan 8.360 nan 0.000 0.448 14 N N -0.304 118.352 118.700 -0.073 0.000 2.405 14 N HA 0.078 4.818 4.740 0.000 0.000 0.274 14 N C -0.443 175.026 175.510 -0.068 0.000 1.170 14 N CA -0.603 52.407 53.050 -0.067 0.000 0.848 14 N CB 1.754 40.192 38.487 -0.081 0.000 1.629 14 N HN -0.166 nan 8.380 nan 0.000 0.481 15 D N 0.102 120.465 120.400 -0.063 0.000 2.310 15 D HA -0.062 4.579 4.640 0.000 0.000 0.212 15 D C 1.137 177.399 176.300 -0.065 0.000 0.965 15 D CA 0.939 54.906 54.000 -0.055 0.000 0.879 15 D CB 0.262 41.035 40.800 -0.046 0.000 0.921 15 D HN 0.382 nan 8.370 nan 0.000 0.510 16 N N 0.518 119.160 118.700 -0.097 0.000 2.446 16 N HA -0.040 4.700 4.740 0.000 0.000 0.179 16 N C -0.250 175.186 175.510 -0.125 0.000 1.054 16 N CA 0.329 53.299 53.050 -0.133 0.000 0.905 16 N CB 0.424 38.786 38.487 -0.209 0.000 0.973 16 N HN 0.283 nan 8.380 nan 0.000 0.448 17 E N 0.045 120.203 120.200 -0.070 0.000 2.231 17 E HA 0.218 4.568 4.350 0.000 0.000 0.277 17 E C -0.930 175.730 176.600 0.099 0.000 0.999 17 E CA -0.797 55.632 56.400 0.049 0.000 0.827 17 E CB 2.031 31.827 29.700 0.161 0.000 1.101 17 E HN -0.016 nan 8.360 nan 0.000 0.393 18 L N 3.086 124.420 121.223 0.184 0.000 2.264 18 L HA 0.243 4.584 4.340 0.000 0.000 0.289 18 L C -0.042 176.969 176.870 0.235 0.000 1.044 18 L CA -0.173 54.757 54.840 0.149 0.000 0.807 18 L CB 0.765 42.891 42.059 0.112 0.000 1.192 18 L HN 0.433 nan 8.230 nan 0.000 0.425 19 R N 4.976 125.546 120.500 0.117 0.000 2.570 19 R HA 0.378 4.718 4.340 0.000 0.000 0.277 19 R C -1.376 175.025 176.300 0.168 0.000 1.039 19 R CA 0.021 56.177 56.100 0.094 0.000 1.065 19 R CB 0.259 30.566 30.300 0.011 0.000 0.964 19 R HN 0.750 nan 8.270 nan 0.000 0.428 20 L N 3.115 124.482 121.223 0.240 0.000 2.341 20 L HA 0.684 5.024 4.340 0.000 0.000 0.267 20 L C -0.487 176.485 176.870 0.171 0.000 1.009 20 L CA -1.165 53.800 54.840 0.207 0.000 0.819 20 L CB 2.137 44.352 42.059 0.260 0.000 1.323 20 L HN 0.748 nan 8.230 nan 0.000 0.425 21 A N 0.999 123.889 122.820 0.117 0.000 2.350 21 A HA 0.432 4.752 4.320 0.000 0.000 0.324 21 A C -0.436 177.194 177.584 0.076 0.000 1.118 21 A CA -0.535 51.559 52.037 0.097 0.000 0.783 21 A CB 1.207 20.245 19.000 0.062 0.000 1.236 21 A HN 0.782 nan 8.150 nan 0.000 0.457 22 E N 0.779 121.023 120.200 0.074 0.000 2.608 22 E HA 0.248 4.598 4.350 0.000 0.000 0.259 22 E C 1.275 177.875 176.600 -0.000 0.000 0.951 22 E CA 1.462 57.879 56.400 0.029 0.000 0.945 22 E CB 0.032 29.754 29.700 0.036 0.000 0.916 22 E HN 1.641 nan 8.360 nan 0.000 0.477 23 G N 3.967 112.746 108.800 -0.035 0.000 2.195 23 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 23 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 23 G C -0.198 174.680 174.900 -0.035 0.000 0.984 23 G CA 0.100 45.175 45.100 -0.040 0.000 0.633 23 G HN 0.676 nan 8.290 nan 0.000 0.525 24 D N 0.673 121.061 120.400 -0.020 0.000 2.493 24 D HA 0.272 4.912 4.640 0.000 0.000 0.240 24 D C 1.182 177.449 176.300 -0.054 0.000 1.142 24 D CA 0.297 54.288 54.000 -0.015 0.000 0.872 24 D CB 0.472 41.280 40.800 0.013 0.000 1.173 24 D HN 0.409 nan 8.370 nan 0.000 0.467 25 I N 2.707 123.245 120.570 -0.054 0.000 2.471 25 I HA 0.106 4.276 4.170 0.000 0.000 0.286 25 I C 0.593 176.627 176.117 -0.138 0.000 1.079 25 I CA -0.232 60.995 61.300 -0.123 0.000 1.398 25 I CB 0.458 38.411 38.000 -0.078 0.000 1.403 25 I HN 0.090 nan 8.210 nan 0.000 0.530 26 V N 3.550 123.293 119.914 -0.285 0.000 3.160 26 V HA 0.639 4.759 4.120 0.000 0.000 0.310 26 V C -1.233 174.554 176.094 -0.513 0.000 1.181 26 V CA -0.921 61.253 62.300 -0.210 0.000 1.047 26 V CB 2.279 34.056 31.823 -0.077 0.000 1.068 26 V HN 0.430 nan 8.190 nan 0.000 0.441 27 F N 1.594 121.564 119.950 0.032 0.000 2.539 27 F HA 0.689 5.217 4.527 0.001 0.000 0.318 27 F C -0.284 175.554 175.800 0.063 0.000 1.135 27 F CA -0.818 57.216 58.000 0.056 0.000 0.915 27 F CB 2.007 41.039 39.000 0.052 0.000 1.176 27 F HN 0.279 nan 8.300 nan 0.000 0.440 28 I N 2.772 123.477 120.570 0.225 0.000 2.312 28 I HA 0.173 4.343 4.170 0.000 0.000 0.291 28 I C 0.928 177.161 176.117 0.194 0.000 1.031 28 I CA 0.214 61.623 61.300 0.183 0.000 1.293 28 I CB 1.007 39.152 38.000 0.241 0.000 1.403 28 I HN 0.648 nan 8.210 nan 0.000 0.484 29 S N 5.998 121.788 115.700 0.149 0.000 2.362 29 S HA 0.035 4.505 4.470 0.000 0.000 0.221 29 S C 0.004 174.796 174.600 0.320 0.000 1.032 29 S CA 0.866 59.195 58.200 0.215 0.000 0.973 29 S CB 0.036 63.375 63.200 0.232 0.000 0.849 29 S HN 0.720 nan 8.310 nan 0.000 0.465 30 Y N -0.721 119.646 120.300 0.110 0.000 2.774 30 Y HA 0.550 5.100 4.550 -0.000 0.000 0.346 30 Y C -1.194 174.781 175.900 0.125 0.000 1.222 30 Y CA -1.602 56.559 58.100 0.101 0.000 1.088 30 Y CB 0.721 39.229 38.460 0.080 0.000 1.354 30 Y HN -0.232 nan 8.280 nan 0.000 0.455 31 K N 1.436 121.997 120.400 0.268 0.000 2.262 31 K HA 0.177 4.498 4.320 0.000 0.000 0.282 31 K C 0.072 176.849 176.600 0.295 0.000 1.066 31 K CA -0.272 56.130 56.287 0.192 0.000 0.901 31 K CB 0.442 33.040 32.500 0.164 0.000 1.089 31 K HN 0.952 nan 8.250 nan 0.000 0.476 32 H N 2.770 121.906 119.070 0.109 0.000 2.372 32 H HA 0.173 4.729 4.556 -0.000 0.000 0.301 32 H C 0.504 175.945 175.328 0.188 0.000 1.065 32 H CA 1.701 57.860 56.048 0.185 0.000 1.364 32 H CB 0.487 30.285 29.762 0.059 0.000 1.406 32 H HN 0.735 nan 8.280 nan 0.000 0.521 33 G N -0.922 107.987 108.800 0.182 0.000 2.489 33 G HA2 0.068 4.028 3.960 0.000 0.000 0.305 33 G HA3 0.068 4.028 3.960 0.000 0.000 0.305 33 G C -1.532 173.481 174.900 0.188 0.000 1.311 33 G CA -0.632 44.540 45.100 0.120 0.000 0.813 33 G HN 0.342 nan 8.290 nan 0.000 0.480 34 Q N 0.133 120.014 119.800 0.135 0.000 2.264 34 Q HA 0.362 4.702 4.340 0.000 0.000 0.296 34 Q C 1.278 177.294 176.000 0.026 0.000 1.103 34 Q CA 1.695 57.543 55.803 0.075 0.000 0.967 34 Q CB -0.207 28.564 28.738 0.056 0.000 1.090 34 Q HN 2.166 nan 8.270 nan 0.000 0.379 35 G N 3.801 112.555 108.800 -0.075 0.000 2.176 35 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 35 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 35 G C -0.763 173.822 174.900 -0.526 0.000 0.979 35 G CA 0.078 44.985 45.100 -0.323 0.000 0.641 35 G HN 0.655 nan 8.290 nan 0.000 0.530 36 W N 0.022 121.326 121.300 0.007 0.000 2.781 36 W HA 0.730 5.390 4.660 -0.000 0.000 0.333 36 W C 0.088 176.596 176.519 -0.018 0.000 1.047 36 W CA -1.166 56.164 57.345 -0.024 0.000 1.236 36 W CB 1.324 30.800 29.460 0.027 0.000 1.394 36 W HN 0.043 nan 8.180 nan 0.000 0.466 37 L N 3.308 124.629 121.223 0.164 0.000 2.331 37 L HA 0.668 5.008 4.340 0.000 0.000 0.275 37 L C -0.179 176.667 176.870 -0.040 0.000 1.022 37 L CA -1.475 53.391 54.840 0.044 0.000 0.812 37 L CB 1.361 43.428 42.059 0.012 0.000 1.257 37 L HN 0.031 nan 8.230 nan 0.000 0.435 38 V N 2.017 121.801 119.914 -0.217 0.000 2.383 38 V HA 0.619 4.739 4.120 0.000 0.000 0.275 38 V C 0.308 176.331 176.094 -0.118 0.000 1.036 38 V CA -0.280 61.858 62.300 -0.269 0.000 0.889 38 V CB 1.065 32.513 31.823 -0.625 0.000 0.985 38 V HN 0.860 nan 8.190 nan 0.000 0.459 39 A N 4.898 127.696 122.820 -0.038 0.000 2.374 39 A HA 0.866 5.186 4.320 0.000 0.000 0.317 39 A C -0.349 177.273 177.584 0.063 0.000 1.094 39 A CA -0.776 51.279 52.037 0.029 0.000 0.765 39 A CB 1.341 20.352 19.000 0.019 0.000 1.268 39 A HN 0.886 nan 8.150 nan 0.000 0.438 40 E N 1.380 121.655 120.200 0.124 0.000 2.221 40 E HA 0.468 4.818 4.350 0.000 0.000 0.268 40 E C -0.481 176.229 176.600 0.183 0.000 0.933 40 E CA -1.018 55.465 56.400 0.137 0.000 0.809 40 E CB 1.124 30.899 29.700 0.126 0.000 1.190 40 E HN 0.683 nan 8.360 nan 0.000 0.406 41 N N 1.149 119.934 118.700 0.142 0.000 2.263 41 N HA -0.122 4.618 4.740 0.000 0.000 0.239 41 N C 0.738 176.386 175.510 0.228 0.000 1.317 41 N CA -0.071 53.064 53.050 0.143 0.000 0.909 41 N CB 0.378 38.921 38.487 0.094 0.000 1.171 41 N HN 0.862 nan 8.380 nan 0.000 0.492 42 E N -0.711 119.607 120.200 0.196 0.000 2.070 42 E HA -0.268 4.082 4.350 0.000 0.000 0.197 42 E C 1.266 178.003 176.600 0.229 0.000 1.004 42 E CA 2.195 58.759 56.400 0.274 0.000 0.805 42 E CB -0.170 29.623 29.700 0.155 0.000 0.744 42 E HN 0.740 nan 8.360 nan 0.000 0.451 43 S N -1.426 114.344 115.700 0.116 0.000 2.527 43 S HA 0.140 4.610 4.470 0.000 0.000 0.222 43 S C 1.564 176.168 174.600 0.008 0.000 0.985 43 S CA 0.677 58.907 58.200 0.050 0.000 0.921 43 S CB 0.448 63.672 63.200 0.039 0.000 0.772 43 S HN 0.569 nan 8.310 nan 0.000 0.529 44 G N 1.324 110.141 108.800 0.028 0.000 2.159 44 G HA2 -0.347 3.613 3.960 0.000 0.000 0.256 44 G HA3 -0.347 3.613 3.960 0.000 0.000 0.256 44 G C 0.982 175.891 174.900 0.016 0.000 0.977 44 G CA 0.800 45.902 45.100 0.004 0.000 0.652 44 G HN 1.295 nan 8.290 nan 0.000 0.531 45 S N -1.130 114.585 115.700 0.025 0.000 2.489 45 S HA 0.313 4.783 4.470 0.000 0.000 0.228 45 S C 0.840 175.455 174.600 0.025 0.000 0.995 45 S CA 1.308 59.520 58.200 0.020 0.000 0.934 45 S CB 0.389 63.601 63.200 0.020 0.000 0.771 45 S HN 0.638 nan 8.310 nan 0.000 0.522 46 K N 0.078 120.500 120.400 0.035 0.000 2.502 46 K HA 0.604 4.924 4.320 0.000 0.000 0.257 46 K C -1.421 175.205 176.600 0.043 0.000 0.938 46 K CA -0.522 55.786 56.287 0.034 0.000 0.819 46 K CB 2.343 34.864 32.500 0.035 0.000 1.333 46 K HN -0.027 nan 8.250 nan 0.000 0.434 47 T N 0.158 114.733 114.554 0.034 0.000 2.903 47 T HA 0.819 5.169 4.350 0.000 0.000 0.299 47 T C -0.701 174.008 174.700 0.016 0.000 1.093 47 T CA -0.739 61.381 62.100 0.033 0.000 1.002 47 T CB 2.025 70.913 68.868 0.034 0.000 1.127 47 T HN 0.856 nan 8.240 nan 0.000 0.488 48 G N 0.630 109.433 108.800 0.005 0.000 2.320 48 G HA2 0.460 4.420 3.960 0.000 0.000 0.296 48 G HA3 0.460 4.420 3.960 0.000 0.000 0.296 48 G C -1.953 172.925 174.900 -0.036 0.000 1.306 48 G CA -1.002 44.084 45.100 -0.023 0.000 0.836 48 G HN 0.742 nan 8.290 nan 0.000 0.517 49 L N 0.607 121.788 121.223 -0.070 0.000 2.380 49 L HA 0.588 4.928 4.340 0.000 0.000 0.273 49 L C 0.598 177.526 176.870 0.096 0.000 1.138 49 L CA -0.643 54.164 54.840 -0.055 0.000 0.832 49 L CB 1.068 42.945 42.059 -0.304 0.000 1.124 49 L HN 0.665 nan 8.230 nan 0.000 0.454 50 V N 1.285 121.260 119.914 0.102 0.000 3.078 50 V HA 0.627 4.747 4.120 0.000 0.000 0.311 50 V C -2.739 173.218 176.094 -0.228 0.000 1.138 50 V CA -2.650 59.551 62.300 -0.164 0.000 1.007 50 V CB 1.893 33.603 31.823 -0.188 0.000 1.045 50 V HN 0.477 nan 8.190 nan 0.000 0.432 51 P HA 0.212 nan 4.420 nan 0.000 0.271 51 P C 0.633 177.730 177.300 -0.338 0.000 1.216 51 P CA 0.195 62.835 63.100 -0.768 0.000 0.771 51 P CB 0.715 31.777 31.700 -1.065 0.000 0.864 52 E N 2.328 122.366 120.200 -0.270 0.000 2.118 52 E HA -0.246 4.104 4.350 0.000 0.000 0.195 52 E C 0.872 177.436 176.600 -0.060 0.000 0.992 52 E CA 1.179 57.507 56.400 -0.121 0.000 0.804 52 E CB 0.097 29.740 29.700 -0.094 0.000 0.741 52 E HN 0.378 nan 8.360 nan 0.000 0.458 53 E N -0.553 119.647 120.200 -0.000 0.000 2.511 53 E HA -0.078 4.272 4.350 0.000 0.000 0.196 53 E C 0.733 177.434 176.600 0.169 0.000 1.066 53 E CA 0.309 56.760 56.400 0.086 0.000 0.871 53 E CB 0.033 29.801 29.700 0.113 0.000 0.863 53 E HN 0.315 nan 8.360 nan 0.000 0.520 54 F N 0.040 119.911 119.950 -0.132 0.000 2.727 54 F HA 0.055 4.582 4.527 -0.000 0.000 0.302 54 F C 0.905 176.545 175.800 -0.267 0.000 1.097 54 F CA -0.419 57.500 58.000 -0.136 0.000 1.330 54 F CB 0.515 39.448 39.000 -0.111 0.000 1.084 54 F HN -0.255 nan 8.300 nan 0.000 0.578 55 V N -1.932 117.901 119.914 -0.134 0.000 2.914 55 V HA 0.875 4.995 4.120 0.000 0.000 0.314 55 V C -0.390 175.501 176.094 -0.337 0.000 1.084 55 V CA -0.865 61.281 62.300 -0.257 0.000 0.963 55 V CB 1.683 33.335 31.823 -0.286 0.000 1.025 55 V HN 0.013 nan 8.190 nan 0.000 0.432 56 S N 2.558 118.047 115.700 -0.352 0.000 2.526 56 S HA 0.759 5.229 4.470 0.000 0.000 0.293 56 S C -1.145 173.249 174.600 -0.343 0.000 1.092 56 S CA -0.657 57.350 58.200 -0.322 0.000 0.980 56 S CB 1.343 64.430 63.200 -0.189 0.000 1.048 56 S HN 0.751 nan 8.310 nan 0.000 0.483 57 Y N 1.859 122.120 120.300 -0.066 0.000 2.359 57 Y HA 0.335 4.885 4.550 -0.000 0.000 0.330 57 Y C 0.789 176.653 175.900 -0.060 0.000 1.143 57 Y CA -1.077 56.988 58.100 -0.059 0.000 1.318 57 Y CB 0.381 38.819 38.460 -0.036 0.000 1.234 57 Y HN 0.493 nan 8.280 nan 0.000 0.522 58 I N 3.783 124.409 120.570 0.093 0.000 2.556 58 I HA 0.042 4.213 4.170 0.000 0.000 0.284 58 I C 0.414 176.560 176.117 0.049 0.000 1.114 58 I CA -0.422 60.897 61.300 0.031 0.000 1.418 58 I CB 0.107 38.104 38.000 -0.005 0.000 1.394 58 I HN 0.659 nan 8.210 nan 0.000 0.552 59 Q N 0.000 119.817 119.800 0.028 0.000 0.000 59 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 59 Q CA 0.000 55.817 55.803 0.023 0.000 0.000 59 Q CB 0.000 28.748 28.738 0.016 0.000 0.000 59 Q HN 0.000 nan 8.270 nan 0.000 0.000