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_C 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 0.292 0.000 0.946 1 G CA 0.000 45.218 45.100 0.197 0.000 0.502 2 Q N 0.301 120.261 119.800 0.266 0.000 2.288 2 Q HA 0.378 4.718 4.340 -0.000 0.000 0.258 2 Q C 0.569 176.744 176.000 0.291 0.000 0.957 2 Q CA -0.500 55.453 55.803 0.250 0.000 0.919 2 Q CB 0.725 29.553 28.738 0.151 0.000 1.185 2 Q HN 0.515 nan 8.270 nan 0.000 0.408 3 R N 2.183 122.834 120.500 0.252 0.000 2.522 3 R HA 0.339 4.679 4.340 -0.000 0.000 0.284 3 R C -1.260 175.031 176.300 -0.016 0.000 1.032 3 R CA 0.567 56.666 56.100 -0.002 0.000 1.049 3 R CB 0.366 30.704 30.300 0.064 0.000 0.956 3 R HN 0.680 nan 8.270 nan 0.000 0.422 4 A N 3.372 126.066 122.820 -0.210 0.000 2.602 4 A HA 0.542 4.862 4.320 -0.000 0.000 0.290 4 A C -1.678 175.755 177.584 -0.253 0.000 1.114 4 A CA -0.687 51.222 52.037 -0.212 0.000 0.683 4 A CB 1.993 20.801 19.000 -0.320 0.000 1.281 4 A HN 0.519 nan 8.150 nan 0.000 0.416 5 V N 0.390 120.167 119.914 -0.228 0.000 2.604 5 V HA 0.736 4.856 4.120 -0.000 0.000 0.305 5 V C 0.371 176.348 176.094 -0.194 0.000 1.043 5 V CA -0.039 62.148 62.300 -0.190 0.000 0.888 5 V CB 1.519 33.251 31.823 -0.151 0.000 0.995 5 V HN 1.951 nan 8.190 nan 0.000 0.429 6 A N 6.046 128.778 122.820 -0.146 0.000 2.454 6 A HA 0.448 4.768 4.320 -0.000 0.000 0.260 6 A C 0.789 178.258 177.584 -0.190 0.000 1.106 6 A CA -0.093 51.872 52.037 -0.120 0.000 0.780 6 A CB 0.222 19.205 19.000 -0.028 0.000 1.044 6 A HN 0.996 nan 8.150 nan 0.000 0.498 7 L N 1.404 122.412 121.223 -0.359 0.000 2.179 7 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 7 L C -0.272 176.200 176.870 -0.664 0.000 1.096 7 L CA 0.820 55.248 54.840 -0.686 0.000 0.779 7 L CB -0.336 40.978 42.059 -1.241 0.000 0.922 7 L HN 0.753 nan 8.230 nan 0.000 0.443 8 Y N -1.913 118.413 120.300 0.044 0.000 2.588 8 Y HA 0.334 4.884 4.550 0.000 0.000 0.343 8 Y C -0.368 175.679 175.900 0.244 0.000 1.065 8 Y CA -2.410 55.752 58.100 0.104 0.000 1.038 8 Y CB 0.383 38.859 38.460 0.027 0.000 1.297 8 Y HN -0.188 nan 8.280 nan 0.000 0.467 9 D N 1.416 122.037 120.400 0.367 0.000 2.472 9 D HA 0.116 4.756 4.640 -0.000 0.000 0.237 9 D C -1.068 175.506 176.300 0.456 0.000 1.141 9 D CA 0.882 55.064 54.000 0.304 0.000 0.875 9 D CB 0.430 41.343 40.800 0.188 0.000 1.192 9 D HN 0.392 nan 8.370 nan 0.000 0.450 10 F N 1.502 121.521 119.950 0.115 0.000 2.579 10 F HA 0.245 4.772 4.527 -0.000 0.000 0.325 10 F C -0.706 175.059 175.800 -0.058 0.000 1.162 10 F CA -1.032 56.932 58.000 -0.060 0.000 0.946 10 F CB 1.670 40.443 39.000 -0.380 0.000 1.211 10 F HN 0.012 nan 8.300 nan 0.000 0.447 11 E N 7.727 127.533 120.200 -0.656 0.000 2.115 11 E HA 0.477 4.827 4.350 -0.000 0.000 0.282 11 E C -2.650 173.457 176.600 -0.822 0.000 0.987 11 E CA -2.598 53.473 56.400 -0.549 0.000 0.797 11 E CB 0.985 30.521 29.700 -0.273 0.000 1.086 11 E HN 0.270 nan 8.360 nan 0.000 0.397 12 P HA 0.058 nan 4.420 nan 0.000 0.268 12 P C -0.152 176.996 177.300 -0.253 0.000 1.205 12 P CA 0.179 63.029 63.100 -0.416 0.000 0.771 12 P CB 0.804 32.396 31.700 -0.180 0.000 0.858 13 E N 0.971 121.079 120.200 -0.153 0.000 2.415 13 E HA -0.022 4.328 4.350 -0.000 0.000 0.197 13 E C 0.234 176.805 176.600 -0.047 0.000 1.007 13 E CA 0.205 56.563 56.400 -0.070 0.000 0.890 13 E CB 0.269 29.968 29.700 -0.002 0.000 0.891 13 E HN 0.596 nan 8.360 nan 0.000 0.496 14 N N -1.140 117.530 118.700 -0.051 0.000 2.902 14 N HA 0.012 4.752 4.740 -0.000 0.000 0.268 14 N C -0.240 175.236 175.510 -0.056 0.000 1.450 14 N CA -0.430 52.589 53.050 -0.052 0.000 0.819 14 N CB 0.598 39.052 38.487 -0.056 0.000 1.540 14 N HN -0.226 nan 8.380 nan 0.000 0.545 15 D N -1.769 118.600 120.400 -0.052 0.000 2.363 15 D HA -0.037 4.603 4.640 -0.000 0.000 0.220 15 D C 0.389 176.659 176.300 -0.050 0.000 0.994 15 D CA 0.632 54.604 54.000 -0.045 0.000 0.890 15 D CB -0.276 40.502 40.800 -0.037 0.000 0.906 15 D HN 0.548 nan 8.370 nan 0.000 0.530 16 N N -0.013 118.644 118.700 -0.071 0.000 2.353 16 N HA -0.005 4.735 4.740 -0.000 0.000 0.185 16 N C -0.440 175.023 175.510 -0.079 0.000 1.098 16 N CA -0.010 52.988 53.050 -0.088 0.000 0.872 16 N CB 0.253 38.660 38.487 -0.133 0.000 0.970 16 N HN 0.242 nan 8.380 nan 0.000 0.467 17 E N 0.122 120.296 120.200 -0.044 0.000 2.301 17 E HA 0.151 4.501 4.350 -0.000 0.000 0.275 17 E C -0.931 175.724 176.600 0.091 0.000 1.030 17 E CA -0.674 55.763 56.400 0.062 0.000 0.852 17 E CB 1.579 31.366 29.700 0.143 0.000 1.060 17 E HN 0.048 nan 8.360 nan 0.000 0.401 18 L N 2.858 124.183 121.223 0.170 0.000 2.282 18 L HA 0.246 4.586 4.340 -0.000 0.000 0.288 18 L C -0.126 176.855 176.870 0.186 0.000 1.033 18 L CA -0.219 54.698 54.840 0.128 0.000 0.807 18 L CB 1.057 43.175 42.059 0.098 0.000 1.209 18 L HN 0.412 nan 8.230 nan 0.000 0.423 19 R N 5.093 125.643 120.500 0.085 0.000 2.442 19 R HA 0.446 4.786 4.340 -0.000 0.000 0.291 19 R C -1.437 174.928 176.300 0.108 0.000 1.069 19 R CA -0.154 55.983 56.100 0.061 0.000 1.022 19 R CB 0.242 30.541 30.300 -0.002 0.000 0.976 19 R HN 0.749 nan 8.270 nan 0.000 0.443 20 L N 3.382 124.699 121.223 0.158 0.000 2.362 20 L HA 0.636 4.976 4.340 -0.000 0.000 0.271 20 L C -0.392 176.554 176.870 0.126 0.000 1.002 20 L CA -1.060 53.863 54.840 0.140 0.000 0.818 20 L CB 2.083 44.246 42.059 0.173 0.000 1.298 20 L HN 0.709 nan 8.230 nan 0.000 0.420 21 A N 1.455 124.327 122.820 0.087 0.000 2.324 21 A HA 0.421 4.741 4.320 -0.000 0.000 0.330 21 A C -0.316 177.310 177.584 0.069 0.000 1.165 21 A CA -0.523 51.562 52.037 0.079 0.000 0.813 21 A CB 1.054 20.084 19.000 0.050 0.000 1.197 21 A HN 0.791 nan 8.150 nan 0.000 0.484 22 E N 0.993 121.240 120.200 0.080 0.000 2.608 22 E HA 0.256 4.606 4.350 -0.000 0.000 0.259 22 E C 1.273 177.877 176.600 0.005 0.000 0.951 22 E CA 1.397 57.823 56.400 0.043 0.000 0.945 22 E CB 0.044 29.779 29.700 0.058 0.000 0.916 22 E HN 1.619 nan 8.360 nan 0.000 0.477 23 G N 3.889 112.671 108.800 -0.030 0.000 2.217 23 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.246 23 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.246 23 G C -0.200 174.675 174.900 -0.042 0.000 0.990 23 G CA 0.116 45.192 45.100 -0.039 0.000 0.627 23 G HN 0.676 nan 8.290 nan 0.000 0.522 24 D N 1.179 121.561 120.400 -0.030 0.000 2.488 24 D HA 0.313 4.953 4.640 -0.000 0.000 0.238 24 D C 1.098 177.350 176.300 -0.081 0.000 1.138 24 D CA 0.163 54.143 54.000 -0.034 0.000 0.873 24 D CB 0.566 41.361 40.800 -0.009 0.000 1.183 24 D HN 0.204 nan 8.370 nan 0.000 0.458 25 I N 2.805 123.315 120.570 -0.099 0.000 2.395 25 I HA 0.165 4.335 4.170 -0.000 0.000 0.289 25 I C 0.567 176.536 176.117 -0.246 0.000 1.023 25 I CA -0.498 60.681 61.300 -0.202 0.000 1.350 25 I CB 0.921 38.795 38.000 -0.209 0.000 1.409 25 I HN 0.101 nan 8.210 nan 0.000 0.507 26 V N 3.817 123.514 119.914 -0.362 0.000 3.102 26 V HA 0.644 4.764 4.120 -0.000 0.000 0.312 26 V C -1.191 174.581 176.094 -0.537 0.000 1.135 26 V CA -0.869 61.262 62.300 -0.281 0.000 1.022 26 V CB 2.326 34.083 31.823 -0.110 0.000 1.056 26 V HN 0.404 nan 8.190 nan 0.000 0.436 27 F N 2.389 122.359 119.950 0.033 0.000 2.460 27 F HA 0.665 5.192 4.527 0.000 0.000 0.341 27 F C -0.091 175.746 175.800 0.061 0.000 1.130 27 F CA -0.870 57.161 58.000 0.053 0.000 0.962 27 F CB 1.822 40.850 39.000 0.047 0.000 1.171 27 F HN 0.266 nan 8.300 nan 0.000 0.436 28 I N 2.948 123.654 120.570 0.228 0.000 2.337 28 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 28 I C 0.984 177.211 176.117 0.182 0.000 1.046 28 I CA 0.278 61.685 61.300 0.178 0.000 1.324 28 I CB 0.953 39.093 38.000 0.233 0.000 1.409 28 I HN 0.629 nan 8.210 nan 0.000 0.494 29 S N 5.929 121.715 115.700 0.143 0.000 2.362 29 S HA 0.045 4.515 4.470 -0.000 0.000 0.221 29 S C 0.042 174.829 174.600 0.311 0.000 1.032 29 S CA 0.897 59.221 58.200 0.208 0.000 0.973 29 S CB 0.105 63.446 63.200 0.235 0.000 0.849 29 S HN 0.716 nan 8.310 nan 0.000 0.465 30 Y N -0.626 119.736 120.300 0.104 0.000 2.779 30 Y HA 0.613 5.163 4.550 0.000 0.000 0.340 30 Y C -1.109 174.869 175.900 0.130 0.000 1.252 30 Y CA -1.579 56.581 58.100 0.100 0.000 1.072 30 Y CB 0.775 39.286 38.460 0.084 0.000 1.343 30 Y HN -0.254 nan 8.280 nan 0.000 0.450 31 K N 1.270 121.838 120.400 0.279 0.000 2.183 31 K HA 0.330 4.650 4.320 -0.000 0.000 0.274 31 K C -1.728 175.068 176.600 0.328 0.000 1.009 31 K CA -0.708 55.702 56.287 0.205 0.000 0.888 31 K CB 0.611 33.210 32.500 0.166 0.000 1.078 31 K HN 0.906 nan 8.250 nan 0.000 0.459 32 H N 2.975 122.140 119.070 0.159 0.000 2.511 32 H HA 0.396 4.952 4.556 -0.000 0.000 0.328 32 H C 0.341 175.797 175.328 0.212 0.000 1.044 32 H CA 0.982 57.153 56.048 0.205 0.000 1.212 32 H CB 1.117 30.955 29.762 0.127 0.000 1.428 32 H HN 0.930 nan 8.280 nan 0.000 0.483 33 G N 4.118 112.684 108.800 -0.389 0.000 2.552 33 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.265 33 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.265 33 G C 0.485 175.353 174.900 -0.052 0.000 1.234 33 G CA 0.619 45.535 45.100 -0.307 0.000 0.944 33 G HN 0.594 nan 8.290 nan 0.000 0.568 34 Q N 0.103 119.907 119.800 0.006 0.000 2.250 34 Q HA 0.363 4.703 4.340 -0.000 0.000 0.200 34 Q C 2.139 178.141 176.000 0.003 0.000 0.941 34 Q CA 2.048 57.859 55.803 0.014 0.000 0.872 34 Q CB 0.204 28.952 28.738 0.016 0.000 0.965 34 Q HN 1.462 nan 8.270 nan 0.000 0.480 35 G N -1.749 107.049 108.800 -0.003 0.000 5.129 35 G HA2 0.278 4.238 3.960 -0.000 0.000 0.253 35 G HA3 0.278 4.238 3.960 -0.000 0.000 0.253 35 G C -1.194 173.530 174.900 -0.293 0.000 0.912 35 G CA -0.546 44.468 45.100 -0.145 0.000 0.729 35 G HN -0.010 nan 8.290 nan 0.000 0.373 36 W N 0.247 121.554 121.300 0.012 0.000 2.689 36 W HA 0.769 5.429 4.660 -0.000 0.000 0.340 36 W C -0.186 176.335 176.519 0.004 0.000 1.060 36 W CA -0.943 56.410 57.345 0.015 0.000 1.218 36 W CB 1.858 31.368 29.460 0.082 0.000 1.410 36 W HN -0.189 nan 8.180 nan 0.000 0.528 37 L N 2.645 124.003 121.223 0.226 0.000 2.346 37 L HA 0.611 4.951 4.340 -0.000 0.000 0.274 37 L C -0.501 176.363 176.870 -0.011 0.000 1.007 37 L CA -1.427 53.458 54.840 0.075 0.000 0.818 37 L CB 1.488 43.575 42.059 0.047 0.000 1.284 37 L HN 0.012 nan 8.230 nan 0.000 0.424 38 V N 2.296 122.082 119.914 -0.214 0.000 2.385 38 V HA 0.629 4.749 4.120 -0.000 0.000 0.269 38 V C 0.316 176.344 176.094 -0.110 0.000 1.043 38 V CA -0.278 61.861 62.300 -0.268 0.000 0.906 38 V CB 1.043 32.464 31.823 -0.671 0.000 0.995 38 V HN 0.849 nan 8.190 nan 0.000 0.467 39 A N 4.716 127.518 122.820 -0.029 0.000 2.386 39 A HA 0.808 5.128 4.320 -0.000 0.000 0.311 39 A C -0.470 177.148 177.584 0.057 0.000 1.068 39 A CA -0.758 51.297 52.037 0.030 0.000 0.743 39 A CB 1.235 20.247 19.000 0.020 0.000 1.258 39 A HN 0.771 nan 8.150 nan 0.000 0.429 40 E N 1.429 121.694 120.200 0.109 0.000 2.191 40 E HA 0.277 4.627 4.350 -0.000 0.000 0.274 40 E C -0.429 176.260 176.600 0.149 0.000 0.948 40 E CA -0.992 55.485 56.400 0.128 0.000 0.802 40 E CB 1.412 31.206 29.700 0.156 0.000 1.137 40 E HN 0.793 nan 8.360 nan 0.000 0.397 41 N N 1.198 119.969 118.700 0.118 0.000 2.317 41 N HA -0.112 4.628 4.740 -0.000 0.000 0.245 41 N C 0.737 176.362 175.510 0.193 0.000 1.294 41 N CA -0.038 53.078 53.050 0.110 0.000 0.924 41 N CB 0.551 39.082 38.487 0.073 0.000 1.186 41 N HN 0.652 nan 8.380 nan 0.000 0.495 42 E N -0.673 119.624 120.200 0.161 0.000 2.110 42 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 42 E C 1.195 177.930 176.600 0.225 0.000 0.988 42 E CA 1.714 58.269 56.400 0.257 0.000 0.804 42 E CB -0.078 29.706 29.700 0.139 0.000 0.745 42 E HN 0.753 nan 8.360 nan 0.000 0.458 43 S N -1.262 114.514 115.700 0.127 0.000 2.489 43 S HA 0.116 4.586 4.470 -0.000 0.000 0.228 43 S C 1.643 176.279 174.600 0.059 0.000 0.995 43 S CA 0.607 58.854 58.200 0.079 0.000 0.934 43 S CB 0.349 63.582 63.200 0.055 0.000 0.771 43 S HN 0.507 nan 8.310 nan 0.000 0.522 44 G N 1.260 110.108 108.800 0.079 0.000 2.159 44 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.256 44 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.256 44 G C 0.925 175.850 174.900 0.042 0.000 0.977 44 G CA 0.723 45.856 45.100 0.054 0.000 0.652 44 G HN 1.208 nan 8.290 nan 0.000 0.531 45 S N -1.204 114.521 115.700 0.042 0.000 2.527 45 S HA 0.385 4.855 4.470 -0.000 0.000 0.222 45 S C 0.808 175.426 174.600 0.030 0.000 0.985 45 S CA 1.133 59.352 58.200 0.030 0.000 0.921 45 S CB 0.490 63.706 63.200 0.027 0.000 0.772 45 S HN 0.638 nan 8.310 nan 0.000 0.529 46 K N -0.093 120.330 120.400 0.039 0.000 2.477 46 K HA 0.629 4.949 4.320 -0.000 0.000 0.255 46 K C -1.260 175.365 176.600 0.042 0.000 0.952 46 K CA -0.544 55.764 56.287 0.034 0.000 0.826 46 K CB 2.180 34.699 32.500 0.032 0.000 1.331 46 K HN 0.024 nan 8.250 nan 0.000 0.437 47 T N -0.132 114.441 114.554 0.031 0.000 2.909 47 T HA 0.827 5.177 4.350 -0.000 0.000 0.299 47 T C -0.961 173.749 174.700 0.016 0.000 1.073 47 T CA -0.232 61.885 62.100 0.030 0.000 0.999 47 T CB 1.583 70.467 68.868 0.028 0.000 1.098 47 T HN 0.834 nan 8.240 nan 0.000 0.477 48 G N 2.116 110.922 108.800 0.010 0.000 2.320 48 G HA2 0.470 4.430 3.960 -0.000 0.000 0.296 48 G HA3 0.470 4.430 3.960 -0.000 0.000 0.296 48 G C -2.308 172.591 174.900 -0.003 0.000 1.306 48 G CA -0.867 44.230 45.100 -0.005 0.000 0.836 48 G HN 0.779 nan 8.290 nan 0.000 0.517 49 L N 0.574 121.795 121.223 -0.004 0.000 2.312 49 L HA 0.712 5.052 4.340 -0.000 0.000 0.281 49 L C 0.600 177.596 176.870 0.211 0.000 1.070 49 L CA -0.552 54.315 54.840 0.044 0.000 0.805 49 L CB 1.507 43.478 42.059 -0.146 0.000 1.174 49 L HN 0.867 nan 8.230 nan 0.000 0.434 50 V N 1.597 121.642 119.914 0.219 0.000 2.962 50 V HA 0.777 4.897 4.120 -0.000 0.000 0.313 50 V C -2.771 173.263 176.094 -0.099 0.000 1.099 50 V CA -2.574 59.700 62.300 -0.044 0.000 0.971 50 V CB 1.973 33.667 31.823 -0.215 0.000 1.028 50 V HN 0.526 nan 8.190 nan 0.000 0.430 51 P HA 0.272 nan 4.420 nan 0.000 0.275 51 P C 0.332 177.502 177.300 -0.217 0.000 1.227 51 P CA 0.023 62.749 63.100 -0.623 0.000 0.781 51 P CB 0.762 32.078 31.700 -0.640 0.000 0.906 52 E N 1.597 121.688 120.200 -0.181 0.000 2.118 52 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 52 E C 0.989 177.549 176.600 -0.066 0.000 0.992 52 E CA 1.786 58.136 56.400 -0.083 0.000 0.804 52 E CB -0.992 28.677 29.700 -0.051 0.000 0.741 52 E HN 0.394 nan 8.360 nan 0.000 0.458 53 E N -0.350 119.821 120.200 -0.049 0.000 2.331 53 E HA -0.114 4.236 4.350 -0.000 0.000 0.199 53 E C 0.928 177.456 176.600 -0.120 0.000 1.008 53 E CA 0.983 57.339 56.400 -0.074 0.000 0.843 53 E CB -0.266 29.371 29.700 -0.105 0.000 0.761 53 E HN 0.388 nan 8.360 nan 0.000 0.507 54 F N -0.547 119.311 119.950 -0.154 0.000 2.765 54 F HA 0.100 4.627 4.527 -0.000 0.000 0.302 54 F C 0.746 176.391 175.800 -0.259 0.000 1.111 54 F CA -0.265 57.646 58.000 -0.147 0.000 1.359 54 F CB 0.524 39.409 39.000 -0.192 0.000 1.097 54 F HN -0.161 nan 8.300 nan 0.000 0.577 55 V N -3.140 116.680 119.914 -0.156 0.000 3.001 55 V HA 0.768 4.888 4.120 -0.000 0.000 0.314 55 V C -0.522 175.356 176.094 -0.361 0.000 1.099 55 V CA -0.883 61.252 62.300 -0.274 0.000 0.989 55 V CB 1.793 33.435 31.823 -0.302 0.000 1.040 55 V HN -0.170 nan 8.190 nan 0.000 0.434 56 S N 2.017 117.492 115.700 -0.375 0.000 2.532 56 S HA 0.727 5.197 4.470 -0.000 0.000 0.299 56 S C -1.091 173.286 174.600 -0.371 0.000 1.105 56 S CA -0.464 57.534 58.200 -0.336 0.000 1.018 56 S CB 0.846 63.921 63.200 -0.209 0.000 1.021 56 S HN 0.688 nan 8.310 nan 0.000 0.483 57 Y N 3.149 123.413 120.300 -0.060 0.000 2.480 57 Y HA 0.248 4.798 4.550 0.000 0.000 0.338 57 Y C 0.951 176.823 175.900 -0.047 0.000 1.220 57 Y CA -0.667 57.404 58.100 -0.048 0.000 1.430 57 Y CB 0.316 38.760 38.460 -0.027 0.000 1.311 57 Y HN 0.426 nan 8.280 nan 0.000 0.575 58 I N 3.537 124.173 120.570 0.110 0.000 2.483 58 I HA 0.014 4.184 4.170 -0.000 0.000 0.291 58 I C 0.180 176.328 176.117 0.052 0.000 1.112 58 I CA 0.114 61.440 61.300 0.043 0.000 1.350 58 I CB -0.480 37.536 38.000 0.026 0.000 1.419 58 I HN 0.678 nan 8.210 nan 0.000 0.523 59 Q N 0.000 119.818 119.800 0.030 0.000 0.000 59 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 59 Q CA 0.000 55.815 55.803 0.021 0.000 0.000 59 Q CB 0.000 28.750 28.738 0.020 0.000 0.000 59 Q HN 0.000 nan 8.270 nan 0.000 0.000