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_D 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 0.000 175.084 174.900 0.307 0.000 0.946 1 G CA 0.000 45.218 45.100 0.196 0.000 0.502 2 Q N 0.207 120.199 119.800 0.319 0.000 2.278 2 Q HA 0.454 4.794 4.340 -0.000 0.000 0.257 2 Q C 0.284 176.462 176.000 0.296 0.000 0.928 2 Q CA -0.679 55.304 55.803 0.300 0.000 0.932 2 Q CB 1.075 29.947 28.738 0.222 0.000 1.221 2 Q HN 0.514 nan 8.270 nan 0.000 0.434 3 R N 2.130 122.758 120.500 0.214 0.000 2.401 3 R HA 0.431 4.771 4.340 -0.000 0.000 0.299 3 R C -1.264 174.981 176.300 -0.091 0.000 1.064 3 R CA 0.387 56.405 56.100 -0.136 0.000 1.000 3 R CB 0.474 30.741 30.300 -0.055 0.000 0.973 3 R HN 0.673 nan 8.270 nan 0.000 0.438 4 A N 3.389 126.049 122.820 -0.267 0.000 2.593 4 A HA 0.575 4.895 4.320 -0.000 0.000 0.290 4 A C -1.650 175.793 177.584 -0.235 0.000 1.126 4 A CA -0.669 51.229 52.037 -0.231 0.000 0.695 4 A CB 2.047 20.836 19.000 -0.351 0.000 1.290 4 A HN 0.508 nan 8.150 nan 0.000 0.414 5 V N 0.263 120.065 119.914 -0.188 0.000 2.656 5 V HA 0.723 4.843 4.120 -0.000 0.000 0.307 5 V C 0.334 176.356 176.094 -0.120 0.000 1.051 5 V CA -0.044 62.171 62.300 -0.142 0.000 0.893 5 V CB 1.479 33.234 31.823 -0.114 0.000 0.999 5 V HN 1.931 nan 8.190 nan 0.000 0.426 6 A N 5.942 128.711 122.820 -0.086 0.000 2.488 6 A HA 0.474 4.794 4.320 -0.000 0.000 0.249 6 A C 0.651 178.174 177.584 -0.101 0.000 1.083 6 A CA -0.009 51.997 52.037 -0.052 0.000 0.768 6 A CB 0.270 19.267 19.000 -0.005 0.000 1.017 6 A HN 0.998 nan 8.150 nan 0.000 0.496 7 L N 1.160 122.315 121.223 -0.113 0.000 2.463 7 L HA 0.181 4.521 4.340 -0.000 0.000 0.219 7 L C -0.385 176.119 176.870 -0.611 0.000 1.088 7 L CA 0.583 55.248 54.840 -0.290 0.000 0.849 7 L CB -0.147 41.784 42.059 -0.214 0.000 1.012 7 L HN 0.760 nan 8.230 nan 0.000 0.468 8 Y N -1.425 118.643 120.300 -0.387 0.000 2.581 8 Y HA 0.298 4.847 4.550 -0.000 0.000 0.345 8 Y C -0.299 175.424 175.900 -0.295 0.000 1.036 8 Y CA -1.655 56.128 58.100 -0.528 0.000 1.042 8 Y CB 1.040 38.725 38.460 -1.291 0.000 1.289 8 Y HN -0.178 nan 8.280 nan 0.000 0.471 9 D N 1.285 121.676 120.400 -0.016 0.000 2.382 9 D HA 0.131 4.771 4.640 -0.000 0.000 0.240 9 D C -1.143 175.327 176.300 0.283 0.000 1.146 9 D CA 0.670 54.727 54.000 0.096 0.000 0.897 9 D CB 0.643 41.487 40.800 0.072 0.000 1.197 9 D HN 0.310 nan 8.370 nan 0.000 0.432 10 F N 1.324 121.373 119.950 0.165 0.000 2.617 10 F HA 0.254 4.781 4.527 -0.000 0.000 0.325 10 F C -0.905 174.985 175.800 0.150 0.000 1.179 10 F CA -1.107 57.045 58.000 0.254 0.000 0.965 10 F CB 1.585 40.781 39.000 0.326 0.000 1.232 10 F HN 0.007 nan 8.300 nan 0.000 0.461 11 E N 7.888 127.951 120.200 -0.229 0.000 2.081 11 E HA 0.487 4.837 4.350 -0.000 0.000 0.276 11 E C -2.660 173.562 176.600 -0.631 0.000 0.950 11 E CA -2.647 53.543 56.400 -0.351 0.000 0.776 11 E CB 0.922 30.553 29.700 -0.115 0.000 1.094 11 E HN 0.281 nan 8.360 nan 0.000 0.402 12 P HA 0.080 nan 4.420 nan 0.000 0.269 12 P C -0.057 177.107 177.300 -0.226 0.000 1.215 12 P CA 0.046 62.830 63.100 -0.525 0.000 0.780 12 P CB 0.740 32.246 31.700 -0.324 0.000 0.898 13 E N 0.468 120.595 120.200 -0.121 0.000 2.514 13 E HA 0.129 4.479 4.350 -0.000 0.000 0.215 13 E C -0.293 176.277 176.600 -0.049 0.000 0.946 13 E CA 0.305 56.671 56.400 -0.056 0.000 1.038 13 E CB 0.219 29.914 29.700 -0.009 0.000 1.069 13 E HN 0.529 nan 8.360 nan 0.000 0.503 14 N N 1.188 119.853 118.700 -0.058 0.000 2.262 14 N HA 0.038 4.778 4.740 -0.000 0.000 0.295 14 N C 0.124 175.598 175.510 -0.060 0.000 1.161 14 N CA -0.463 52.551 53.050 -0.061 0.000 0.767 14 N CB 1.650 40.088 38.487 -0.083 0.000 1.499 14 N HN -0.160 nan 8.380 nan 0.000 0.476 15 D N 0.200 120.570 120.400 -0.051 0.000 2.310 15 D HA -0.161 4.479 4.640 -0.000 0.000 0.212 15 D C 0.484 176.761 176.300 -0.039 0.000 0.965 15 D CA 1.008 54.984 54.000 -0.040 0.000 0.879 15 D CB -0.238 40.544 40.800 -0.030 0.000 0.921 15 D HN 0.599 nan 8.370 nan 0.000 0.510 16 N N 0.316 118.981 118.700 -0.059 0.000 2.383 16 N HA -0.036 4.704 4.740 -0.000 0.000 0.192 16 N C -0.261 175.212 175.510 -0.061 0.000 1.141 16 N CA -0.130 52.879 53.050 -0.068 0.000 0.851 16 N CB -0.187 38.237 38.487 -0.106 0.000 0.976 16 N HN 0.244 nan 8.380 nan 0.000 0.465 17 E N -0.032 120.156 120.200 -0.021 0.000 2.222 17 E HA 0.354 4.704 4.350 -0.000 0.000 0.272 17 E C -1.140 175.520 176.600 0.100 0.000 0.982 17 E CA -1.035 55.415 56.400 0.085 0.000 0.842 17 E CB 1.872 31.658 29.700 0.144 0.000 1.144 17 E HN 0.046 nan 8.360 nan 0.000 0.397 18 L N 2.514 123.859 121.223 0.203 0.000 2.272 18 L HA 0.277 4.617 4.340 -0.000 0.000 0.289 18 L C -0.184 176.810 176.870 0.206 0.000 1.032 18 L CA -0.219 54.719 54.840 0.164 0.000 0.810 18 L CB 0.965 43.118 42.059 0.157 0.000 1.205 18 L HN 0.419 nan 8.230 nan 0.000 0.422 19 R N 5.138 125.682 120.500 0.074 0.000 2.537 19 R HA 0.422 4.762 4.340 -0.000 0.000 0.280 19 R C -1.449 174.932 176.300 0.136 0.000 1.058 19 R CA -0.072 56.050 56.100 0.038 0.000 1.057 19 R CB 0.279 30.566 30.300 -0.022 0.000 0.973 19 R HN 0.749 nan 8.270 nan 0.000 0.438 20 L N 2.997 124.340 121.223 0.201 0.000 2.370 20 L HA 0.657 4.997 4.340 -0.000 0.000 0.266 20 L C -0.597 176.351 176.870 0.130 0.000 1.002 20 L CA -1.135 53.817 54.840 0.187 0.000 0.818 20 L CB 2.157 44.381 42.059 0.275 0.000 1.325 20 L HN 0.724 nan 8.230 nan 0.000 0.418 21 A N 1.303 124.167 122.820 0.074 0.000 2.342 21 A HA 0.443 4.763 4.320 -0.000 0.000 0.323 21 A C -0.381 177.206 177.584 0.004 0.000 1.125 21 A CA -0.512 51.546 52.037 0.035 0.000 0.785 21 A CB 1.342 20.352 19.000 0.016 0.000 1.221 21 A HN 0.703 nan 8.150 nan 0.000 0.463 22 E N 1.064 121.245 120.200 -0.031 0.000 2.608 22 E HA 0.180 4.530 4.350 -0.000 0.000 0.259 22 E C 1.208 177.765 176.600 -0.072 0.000 0.951 22 E CA 1.811 58.159 56.400 -0.087 0.000 0.945 22 E CB 0.240 29.854 29.700 -0.144 0.000 0.916 22 E HN 1.714 nan 8.360 nan 0.000 0.477 23 G N 4.422 113.173 108.800 -0.082 0.000 2.195 23 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.246 23 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.246 23 G C -0.038 174.832 174.900 -0.051 0.000 0.984 23 G CA 0.218 45.277 45.100 -0.068 0.000 0.633 23 G HN 0.616 nan 8.290 nan 0.000 0.525 24 D N 1.086 121.464 120.400 -0.036 0.000 2.455 24 D HA 0.351 4.991 4.640 -0.000 0.000 0.241 24 D C 1.077 177.345 176.300 -0.053 0.000 1.138 24 D CA 0.006 53.992 54.000 -0.024 0.000 0.877 24 D CB 0.592 41.395 40.800 0.006 0.000 1.187 24 D HN 0.157 nan 8.370 nan 0.000 0.451 25 I N 3.039 123.574 120.570 -0.059 0.000 2.371 25 I HA 0.128 4.298 4.170 -0.000 0.000 0.290 25 I C 0.584 176.614 176.117 -0.144 0.000 1.028 25 I CA -0.399 60.821 61.300 -0.132 0.000 1.345 25 I CB 0.451 38.381 38.000 -0.116 0.000 1.407 25 I HN 0.084 nan 8.210 nan 0.000 0.501 26 V N 4.169 123.933 119.914 -0.251 0.000 3.126 26 V HA 0.668 4.788 4.120 -0.000 0.000 0.314 26 V C -1.110 174.735 176.094 -0.416 0.000 1.138 26 V CA -0.918 61.278 62.300 -0.173 0.000 1.034 26 V CB 2.399 34.191 31.823 -0.052 0.000 1.075 26 V HN 0.392 nan 8.190 nan 0.000 0.442 27 F N 1.885 121.864 119.950 0.047 0.000 2.507 27 F HA 0.661 5.188 4.527 -0.000 0.000 0.328 27 F C -0.101 175.747 175.800 0.080 0.000 1.136 27 F CA -0.884 57.157 58.000 0.068 0.000 0.930 27 F CB 1.875 40.914 39.000 0.067 0.000 1.166 27 F HN 0.278 nan 8.300 nan 0.000 0.436 28 I N 2.371 123.084 120.570 0.239 0.000 2.396 28 I HA 0.080 4.250 4.170 -0.000 0.000 0.289 28 I C 1.084 177.335 176.117 0.224 0.000 1.056 28 I CA 0.393 61.818 61.300 0.209 0.000 1.365 28 I CB 0.983 39.144 38.000 0.269 0.000 1.407 28 I HN 0.689 nan 8.210 nan 0.000 0.509 29 S N 6.208 122.022 115.700 0.190 0.000 2.341 29 S HA 0.078 4.548 4.470 -0.000 0.000 0.216 29 S C 0.009 174.809 174.600 0.333 0.000 1.034 29 S CA 0.674 59.023 58.200 0.248 0.000 0.964 29 S CB 0.242 63.616 63.200 0.290 0.000 0.882 29 S HN 0.646 nan 8.310 nan 0.000 0.469 30 Y N -0.589 119.786 120.300 0.125 0.000 2.713 30 Y HA 0.601 5.151 4.550 -0.000 0.000 0.335 30 Y C -1.010 174.973 175.900 0.138 0.000 1.222 30 Y CA -1.479 56.689 58.100 0.114 0.000 1.061 30 Y CB 0.707 39.222 38.460 0.091 0.000 1.314 30 Y HN -0.141 nan 8.280 nan 0.000 0.453 31 K N 1.892 122.434 120.400 0.236 0.000 2.248 31 K HA 0.136 4.456 4.320 -0.000 0.000 0.281 31 K C 0.244 176.986 176.600 0.236 0.000 1.054 31 K CA -0.417 55.962 56.287 0.154 0.000 0.903 31 K CB 0.380 32.969 32.500 0.148 0.000 1.077 31 K HN 0.979 nan 8.250 nan 0.000 0.474 32 H N 2.969 122.050 119.070 0.018 0.000 2.470 32 H HA 0.081 4.637 4.556 -0.000 0.000 0.289 32 H C 0.415 175.828 175.328 0.142 0.000 1.033 32 H CA 1.436 57.543 56.048 0.099 0.000 1.331 32 H CB 0.725 30.470 29.762 -0.029 0.000 1.414 32 H HN 0.867 nan 8.280 nan 0.000 0.545 33 G N -0.125 108.804 108.800 0.215 0.000 2.327 33 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.291 33 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.291 33 G C -1.502 173.504 174.900 0.177 0.000 1.290 33 G CA -0.857 44.337 45.100 0.156 0.000 0.857 33 G HN 0.071 nan 8.290 nan 0.000 0.520 34 Q N 0.368 120.251 119.800 0.137 0.000 2.264 34 Q HA 0.353 4.693 4.340 -0.000 0.000 0.296 34 Q C 1.400 177.468 176.000 0.113 0.000 1.103 34 Q CA 1.713 57.575 55.803 0.098 0.000 0.967 34 Q CB 0.423 29.205 28.738 0.073 0.000 1.090 34 Q HN 2.214 nan 8.270 nan 0.000 0.379 35 G N 2.477 111.269 108.800 -0.013 0.000 2.179 35 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 35 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 35 G C -0.593 173.995 174.900 -0.521 0.000 0.977 35 G CA -0.055 44.897 45.100 -0.247 0.000 0.641 35 G HN 0.547 nan 8.290 nan 0.000 0.533 36 W N -0.320 120.932 121.300 -0.079 0.000 2.998 36 W HA 0.748 5.408 4.660 0.000 0.000 0.335 36 W C 0.010 176.481 176.519 -0.080 0.000 1.110 36 W CA -1.064 56.213 57.345 -0.114 0.000 1.230 36 W CB 1.283 30.684 29.460 -0.098 0.000 1.405 36 W HN 0.077 nan 8.180 nan 0.000 0.493 37 L N 2.700 123.981 121.223 0.097 0.000 2.330 37 L HA 0.728 5.068 4.340 -0.000 0.000 0.271 37 L C -0.310 176.523 176.870 -0.063 0.000 1.013 37 L CA -1.516 53.330 54.840 0.008 0.000 0.816 37 L CB 1.381 43.438 42.059 -0.004 0.000 1.287 37 L HN 0.014 nan 8.230 nan 0.000 0.435 38 V N 1.564 121.336 119.914 -0.236 0.000 2.407 38 V HA 0.711 4.831 4.120 -0.000 0.000 0.278 38 V C 0.226 176.280 176.094 -0.066 0.000 1.037 38 V CA -0.256 61.904 62.300 -0.233 0.000 0.900 38 V CB 1.210 32.727 31.823 -0.510 0.000 0.983 38 V HN 0.880 nan 8.190 nan 0.000 0.459 39 A N 4.636 127.463 122.820 0.012 0.000 2.469 39 A HA 0.901 5.221 4.320 -0.000 0.000 0.299 39 A C -0.527 177.118 177.584 0.101 0.000 1.098 39 A CA -0.781 51.299 52.037 0.072 0.000 0.737 39 A CB 1.598 20.636 19.000 0.064 0.000 1.312 39 A HN 0.885 nan 8.150 nan 0.000 0.414 40 E N 0.860 121.149 120.200 0.148 0.000 2.244 40 E HA 0.491 4.841 4.350 -0.000 0.000 0.266 40 E C -0.498 176.211 176.600 0.182 0.000 0.914 40 E CA -1.013 55.479 56.400 0.154 0.000 0.794 40 E CB 1.146 30.937 29.700 0.151 0.000 1.210 40 E HN 0.686 nan 8.360 nan 0.000 0.414 41 N N 0.926 119.714 118.700 0.147 0.000 2.263 41 N HA -0.127 4.613 4.740 -0.000 0.000 0.239 41 N C 0.735 176.376 175.510 0.217 0.000 1.317 41 N CA -0.018 53.118 53.050 0.144 0.000 0.909 41 N CB 0.419 38.965 38.487 0.099 0.000 1.171 41 N HN 0.867 nan 8.380 nan 0.000 0.492 42 E N -0.730 119.580 120.200 0.184 0.000 2.097 42 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 42 E C 1.095 177.836 176.600 0.235 0.000 1.000 42 E CA 2.069 58.622 56.400 0.255 0.000 0.804 42 E CB -0.147 29.640 29.700 0.146 0.000 0.740 42 E HN 0.745 nan 8.360 nan 0.000 0.454 43 S N -1.405 114.373 115.700 0.131 0.000 2.558 43 S HA 0.172 4.642 4.470 -0.000 0.000 0.217 43 S C 1.537 176.162 174.600 0.042 0.000 0.975 43 S CA 0.578 58.820 58.200 0.071 0.000 0.912 43 S CB 0.478 63.708 63.200 0.050 0.000 0.776 43 S HN 0.533 nan 8.310 nan 0.000 0.526 44 G N 1.538 110.381 108.800 0.071 0.000 2.155 44 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.257 44 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.257 44 G C 0.954 175.878 174.900 0.040 0.000 0.983 44 G CA 0.799 45.927 45.100 0.046 0.000 0.676 44 G HN 1.253 nan 8.290 nan 0.000 0.528 45 S N -1.296 114.430 115.700 0.043 0.000 2.489 45 S HA 0.301 4.771 4.470 -0.000 0.000 0.228 45 S C 0.853 175.477 174.600 0.039 0.000 0.995 45 S CA 1.175 59.396 58.200 0.035 0.000 0.934 45 S CB 0.429 63.647 63.200 0.031 0.000 0.771 45 S HN 0.611 nan 8.310 nan 0.000 0.522 46 K N 0.572 121.002 120.400 0.051 0.000 2.422 46 K HA 0.612 4.932 4.320 -0.000 0.000 0.251 46 K C -1.444 175.195 176.600 0.064 0.000 0.933 46 K CA -0.495 55.822 56.287 0.051 0.000 0.798 46 K CB 2.305 34.834 32.500 0.048 0.000 1.238 46 K HN 0.005 nan 8.250 nan 0.000 0.428 47 T N 0.348 114.937 114.554 0.058 0.000 2.933 47 T HA 0.760 5.110 4.350 -0.000 0.000 0.305 47 T C -0.721 174.010 174.700 0.052 0.000 1.092 47 T CA -0.905 61.234 62.100 0.065 0.000 1.008 47 T CB 2.004 70.913 68.868 0.068 0.000 1.102 47 T HN 0.842 nan 8.240 nan 0.000 0.469 48 G N 1.046 109.877 108.800 0.051 0.000 2.451 48 G HA2 0.520 4.480 3.960 -0.000 0.000 0.292 48 G HA3 0.520 4.480 3.960 -0.000 0.000 0.292 48 G C -1.739 173.180 174.900 0.030 0.000 1.427 48 G CA -1.018 44.102 45.100 0.033 0.000 0.792 48 G HN 0.766 nan 8.290 nan 0.000 0.498 49 L N 0.265 121.486 121.223 -0.003 0.000 2.456 49 L HA 0.525 4.865 4.340 -0.000 0.000 0.272 49 L C 0.715 177.739 176.870 0.256 0.000 1.189 49 L CA -0.366 54.497 54.840 0.038 0.000 0.846 49 L CB 0.994 42.956 42.059 -0.162 0.000 1.111 49 L HN 0.634 nan 8.230 nan 0.000 0.475 50 V N 0.899 120.951 119.914 0.229 0.000 3.078 50 V HA 0.644 4.764 4.120 -0.000 0.000 0.311 50 V C -2.767 173.124 176.094 -0.337 0.000 1.138 50 V CA -2.628 59.660 62.300 -0.019 0.000 1.007 50 V CB 1.943 33.749 31.823 -0.029 0.000 1.045 50 V HN 0.461 nan 8.190 nan 0.000 0.432 51 P HA 0.234 nan 4.420 nan 0.000 0.271 51 P C 0.603 177.498 177.300 -0.675 0.000 1.220 51 P CA 0.140 62.467 63.100 -1.288 0.000 0.768 51 P CB 0.805 31.422 31.700 -1.804 0.000 0.848 52 E N 2.946 122.828 120.200 -0.530 0.000 2.160 52 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 52 E C 0.882 177.364 176.600 -0.198 0.000 0.991 52 E CA 1.167 57.409 56.400 -0.264 0.000 0.810 52 E CB -0.003 29.589 29.700 -0.181 0.000 0.742 52 E HN 0.348 nan 8.360 nan 0.000 0.466 53 E N -0.401 119.647 120.200 -0.254 0.000 2.478 53 E HA -0.110 4.240 4.350 -0.000 0.000 0.198 53 E C 0.842 177.554 176.600 0.187 0.000 1.046 53 E CA 0.397 56.754 56.400 -0.072 0.000 0.870 53 E CB 0.011 29.638 29.700 -0.122 0.000 0.818 53 E HN 0.361 nan 8.360 nan 0.000 0.527 54 F N -0.009 119.826 119.950 -0.191 0.000 2.727 54 F HA 0.073 4.600 4.527 -0.000 0.000 0.302 54 F C 0.951 176.718 175.800 -0.055 0.000 1.097 54 F CA -0.602 57.366 58.000 -0.054 0.000 1.330 54 F CB 0.054 38.966 39.000 -0.146 0.000 1.084 54 F HN -0.272 nan 8.300 nan 0.000 0.578 55 V N -2.958 116.972 119.914 0.026 0.000 3.001 55 V HA 0.821 4.941 4.120 -0.000 0.000 0.314 55 V C -0.386 175.589 176.094 -0.197 0.000 1.099 55 V CA -0.972 61.256 62.300 -0.120 0.000 0.989 55 V CB 1.831 33.517 31.823 -0.229 0.000 1.040 55 V HN -0.128 nan 8.190 nan 0.000 0.434 56 S N 1.260 116.813 115.700 -0.246 0.000 2.672 56 S HA 0.688 5.158 4.470 -0.000 0.000 0.291 56 S C -1.242 173.208 174.600 -0.250 0.000 1.145 56 S CA -0.448 57.632 58.200 -0.200 0.000 1.013 56 S CB 0.737 63.879 63.200 -0.096 0.000 1.017 56 S HN 0.665 nan 8.310 nan 0.000 0.487 57 Y N 3.702 123.990 120.300 -0.020 0.000 2.425 57 Y HA 0.269 4.819 4.550 -0.000 0.000 0.331 57 Y C 0.897 176.781 175.900 -0.027 0.000 1.157 57 Y CA -0.531 57.554 58.100 -0.024 0.000 1.372 57 Y CB 0.358 38.814 38.460 -0.007 0.000 1.253 57 Y HN 0.430 nan 8.280 nan 0.000 0.536 58 I N 4.630 125.264 120.570 0.106 0.000 2.452 58 I HA 0.162 4.332 4.170 -0.000 0.000 0.287 58 I C 0.048 176.204 176.117 0.065 0.000 1.079 58 I CA -0.033 61.296 61.300 0.048 0.000 1.387 58 I CB 0.016 38.021 38.000 0.008 0.000 1.404 58 I HN 0.669 nan 8.210 nan 0.000 0.522 59 Q N 0.000 119.828 119.800 0.047 0.000 0.000 59 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 59 Q CA 0.000 55.824 55.803 0.035 0.000 0.000 59 Q CB 0.000 28.760 28.738 0.037 0.000 0.000 59 Q HN 0.000 nan 8.270 nan 0.000 0.000