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_E 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 0.000 175.093 174.900 0.322 0.000 0.946 1 G CA 0.000 45.239 45.100 0.232 0.000 0.502 2 Q N 0.452 120.443 119.800 0.319 0.000 2.290 2 Q HA 0.548 4.888 4.340 -0.000 0.000 0.259 2 Q C 0.341 176.487 176.000 0.244 0.000 0.941 2 Q CA -0.533 55.452 55.803 0.303 0.000 0.912 2 Q CB 2.083 30.996 28.738 0.292 0.000 1.244 2 Q HN 0.539 nan 8.270 nan 0.000 0.441 3 R N 1.574 122.167 120.500 0.155 0.000 2.570 3 R HA 0.503 4.843 4.340 -0.000 0.000 0.277 3 R C -0.967 175.254 176.300 -0.132 0.000 1.039 3 R CA 0.301 56.281 56.100 -0.201 0.000 1.065 3 R CB 0.240 30.456 30.300 -0.141 0.000 0.964 3 R HN 0.763 nan 8.270 nan 0.000 0.428 4 A N 3.472 126.125 122.820 -0.279 0.000 2.594 4 A HA 0.512 4.832 4.320 -0.000 0.000 0.291 4 A C -1.620 175.834 177.584 -0.217 0.000 1.105 4 A CA -0.687 51.221 52.037 -0.215 0.000 0.694 4 A CB 2.033 20.843 19.000 -0.317 0.000 1.291 4 A HN 0.522 nan 8.150 nan 0.000 0.410 5 V N 0.660 120.480 119.914 -0.157 0.000 2.628 5 V HA 0.737 4.857 4.120 -0.000 0.000 0.306 5 V C 0.458 176.489 176.094 -0.104 0.000 1.045 5 V CA -0.052 62.173 62.300 -0.126 0.000 0.905 5 V CB 1.509 33.271 31.823 -0.102 0.000 0.997 5 V HN 1.876 nan 8.190 nan 0.000 0.436 6 A N 6.042 128.816 122.820 -0.078 0.000 2.454 6 A HA 0.455 4.774 4.320 -0.000 0.000 0.260 6 A C 0.699 178.222 177.584 -0.102 0.000 1.106 6 A CA -0.106 51.904 52.037 -0.045 0.000 0.780 6 A CB 0.181 19.183 19.000 0.003 0.000 1.044 6 A HN 0.984 nan 8.150 nan 0.000 0.498 7 L N 1.356 122.503 121.223 -0.126 0.000 2.446 7 L HA 0.150 4.490 4.340 -0.000 0.000 0.219 7 L C -0.424 176.037 176.870 -0.682 0.000 1.116 7 L CA 0.626 55.256 54.840 -0.350 0.000 0.844 7 L CB -0.340 41.532 42.059 -0.311 0.000 0.970 7 L HN 0.748 nan 8.230 nan 0.000 0.457 8 Y N -1.762 118.332 120.300 -0.345 0.000 2.597 8 Y HA 0.297 4.847 4.550 -0.000 0.000 0.340 8 Y C -0.391 175.375 175.900 -0.222 0.000 1.097 8 Y CA -1.713 56.111 58.100 -0.459 0.000 1.037 8 Y CB 0.941 38.713 38.460 -1.147 0.000 1.305 8 Y HN -0.203 nan 8.280 nan 0.000 0.463 9 D N 1.404 121.830 120.400 0.044 0.000 2.423 9 D HA 0.144 4.784 4.640 -0.000 0.000 0.238 9 D C -1.142 175.357 176.300 0.332 0.000 1.142 9 D CA 0.792 54.875 54.000 0.138 0.000 0.884 9 D CB 0.524 41.380 40.800 0.095 0.000 1.199 9 D HN 0.337 nan 8.370 nan 0.000 0.438 10 F N 1.647 121.710 119.950 0.190 0.000 2.671 10 F HA 0.204 4.731 4.527 -0.000 0.000 0.332 10 F C -1.071 174.818 175.800 0.148 0.000 1.189 10 F CA -0.777 57.377 58.000 0.256 0.000 0.988 10 F CB 1.313 40.504 39.000 0.319 0.000 1.258 10 F HN -0.011 nan 8.300 nan 0.000 0.471 11 E N 7.256 127.278 120.200 -0.297 0.000 2.055 11 E HA 0.324 4.673 4.350 -0.000 0.000 0.274 11 E C -2.455 173.755 176.600 -0.650 0.000 0.949 11 E CA -2.013 54.160 56.400 -0.379 0.000 0.775 11 E CB 1.072 30.691 29.700 -0.135 0.000 1.097 11 E HN 0.391 nan 8.360 nan 0.000 0.404 12 P HA -0.022 nan 4.420 nan 0.000 0.266 12 P C 0.483 177.646 177.300 -0.229 0.000 1.193 12 P CA 0.238 63.033 63.100 -0.508 0.000 0.770 12 P CB 0.851 32.382 31.700 -0.281 0.000 0.836 13 E N 0.640 120.767 120.200 -0.121 0.000 2.539 13 E HA 0.156 4.506 4.350 -0.000 0.000 0.215 13 E C -0.168 176.403 176.600 -0.049 0.000 0.965 13 E CA 0.360 56.726 56.400 -0.057 0.000 1.019 13 E CB 0.317 30.011 29.700 -0.009 0.000 1.059 13 E HN 0.475 nan 8.360 nan 0.000 0.496 14 N N 1.246 119.912 118.700 -0.056 0.000 2.284 14 N HA 0.021 4.761 4.740 -0.000 0.000 0.289 14 N C 0.210 175.686 175.510 -0.057 0.000 1.179 14 N CA -0.227 52.787 53.050 -0.059 0.000 0.774 14 N CB 1.937 40.374 38.487 -0.082 0.000 1.548 14 N HN -0.154 nan 8.380 nan 0.000 0.473 15 D N 0.364 120.734 120.400 -0.051 0.000 2.158 15 D HA -0.217 4.423 4.640 -0.000 0.000 0.197 15 D C 0.815 177.090 176.300 -0.043 0.000 0.995 15 D CA 1.550 55.524 54.000 -0.042 0.000 0.846 15 D CB -0.367 40.411 40.800 -0.037 0.000 0.941 15 D HN 0.612 nan 8.370 nan 0.000 0.456 16 N N 0.317 118.979 118.700 -0.063 0.000 2.370 16 N HA -0.037 4.703 4.740 -0.000 0.000 0.198 16 N C -0.381 175.095 175.510 -0.057 0.000 1.156 16 N CA -0.114 52.892 53.050 -0.073 0.000 0.839 16 N CB -0.198 38.219 38.487 -0.116 0.000 0.989 16 N HN 0.304 nan 8.380 nan 0.000 0.468 17 E N -0.101 120.092 120.200 -0.011 0.000 2.212 17 E HA 0.411 4.761 4.350 -0.000 0.000 0.270 17 E C -1.219 175.449 176.600 0.113 0.000 0.956 17 E CA -1.041 55.420 56.400 0.102 0.000 0.825 17 E CB 1.955 31.763 29.700 0.179 0.000 1.167 17 E HN 0.057 nan 8.360 nan 0.000 0.400 18 L N 2.080 123.435 121.223 0.221 0.000 2.305 18 L HA 0.337 4.677 4.340 -0.000 0.000 0.284 18 L C -0.327 176.675 176.870 0.220 0.000 1.013 18 L CA -0.345 54.594 54.840 0.165 0.000 0.819 18 L CB 1.210 43.360 42.059 0.151 0.000 1.227 18 L HN 0.422 nan 8.230 nan 0.000 0.417 19 R N 4.600 125.152 120.500 0.087 0.000 2.590 19 R HA 0.491 4.831 4.340 -0.000 0.000 0.274 19 R C -1.433 174.961 176.300 0.156 0.000 1.061 19 R CA -0.048 56.085 56.100 0.055 0.000 1.081 19 R CB 0.363 30.656 30.300 -0.012 0.000 0.984 19 R HN 0.761 nan 8.270 nan 0.000 0.448 20 L N 2.701 124.054 121.223 0.216 0.000 2.388 20 L HA 0.658 4.998 4.340 -0.000 0.000 0.264 20 L C -0.661 176.294 176.870 0.141 0.000 0.998 20 L CA -1.143 53.814 54.840 0.195 0.000 0.817 20 L CB 2.188 44.411 42.059 0.274 0.000 1.338 20 L HN 0.733 nan 8.230 nan 0.000 0.414 21 A N 1.064 123.934 122.820 0.083 0.000 2.337 21 A HA 0.463 4.783 4.320 -0.000 0.000 0.329 21 A C -0.370 177.226 177.584 0.020 0.000 1.146 21 A CA -0.504 51.562 52.037 0.048 0.000 0.800 21 A CB 1.308 20.323 19.000 0.025 0.000 1.220 21 A HN 0.707 nan 8.150 nan 0.000 0.472 22 E N 0.714 120.907 120.200 -0.012 0.000 2.568 22 E HA 0.176 4.526 4.350 -0.000 0.000 0.262 22 E C 1.288 177.852 176.600 -0.061 0.000 0.961 22 E CA 1.819 58.177 56.400 -0.069 0.000 0.945 22 E CB 0.267 29.898 29.700 -0.115 0.000 0.924 22 E HN 1.647 nan 8.360 nan 0.000 0.467 23 G N 4.457 113.211 108.800 -0.076 0.000 2.225 23 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 23 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 23 G C 0.033 174.904 174.900 -0.048 0.000 0.988 23 G CA 0.315 45.377 45.100 -0.063 0.000 0.625 23 G HN 0.618 nan 8.290 nan 0.000 0.527 24 D N 0.976 121.357 120.400 -0.032 0.000 2.443 24 D HA 0.354 4.994 4.640 -0.000 0.000 0.239 24 D C 1.053 177.319 176.300 -0.055 0.000 1.136 24 D CA 0.050 54.036 54.000 -0.023 0.000 0.879 24 D CB 0.598 41.402 40.800 0.006 0.000 1.195 24 D HN 0.162 nan 8.370 nan 0.000 0.443 25 I N 2.462 122.991 120.570 -0.068 0.000 2.396 25 I HA 0.184 4.354 4.170 -0.000 0.000 0.292 25 I C 0.556 176.572 176.117 -0.168 0.000 0.999 25 I CA -0.464 60.742 61.300 -0.157 0.000 1.310 25 I CB 0.957 38.857 38.000 -0.167 0.000 1.404 25 I HN 0.118 nan 8.210 nan 0.000 0.496 26 V N 3.666 123.409 119.914 -0.285 0.000 3.158 26 V HA 0.644 4.764 4.120 -0.000 0.000 0.311 26 V C -1.223 174.577 176.094 -0.490 0.000 1.181 26 V CA -0.903 61.272 62.300 -0.209 0.000 1.054 26 V CB 2.370 34.150 31.823 -0.071 0.000 1.085 26 V HN 0.411 nan 8.190 nan 0.000 0.446 27 F N 1.750 121.712 119.950 0.020 0.000 2.499 27 F HA 0.660 5.186 4.527 -0.000 0.000 0.333 27 F C -0.096 175.728 175.800 0.040 0.000 1.138 27 F CA -0.799 57.224 58.000 0.038 0.000 0.945 27 F CB 1.736 40.764 39.000 0.046 0.000 1.181 27 F HN 0.263 nan 8.300 nan 0.000 0.435 28 I N 2.568 123.236 120.570 0.162 0.000 2.441 28 I HA 0.144 4.313 4.170 -0.000 0.000 0.287 28 I C 0.967 177.200 176.117 0.194 0.000 1.049 28 I CA 0.373 61.750 61.300 0.128 0.000 1.381 28 I CB 1.183 39.247 38.000 0.106 0.000 1.409 28 I HN 0.635 nan 8.210 nan 0.000 0.523 29 S N 5.480 121.266 115.700 0.143 0.000 2.355 29 S HA 0.105 4.575 4.470 -0.000 0.000 0.216 29 S C -0.137 174.665 174.600 0.336 0.000 1.037 29 S CA 0.715 59.051 58.200 0.227 0.000 0.955 29 S CB 0.142 63.482 63.200 0.234 0.000 0.877 29 S HN 0.708 nan 8.310 nan 0.000 0.488 30 Y N -0.450 119.932 120.300 0.136 0.000 2.741 30 Y HA 0.563 5.113 4.550 -0.000 0.000 0.339 30 Y C -1.064 174.925 175.900 0.148 0.000 1.226 30 Y CA -1.536 56.644 58.100 0.133 0.000 1.072 30 Y CB 0.701 39.223 38.460 0.104 0.000 1.331 30 Y HN -0.221 nan 8.280 nan 0.000 0.453 31 K N 1.331 121.879 120.400 0.246 0.000 2.349 31 K HA 0.093 4.413 4.320 -0.000 0.000 0.288 31 K C 0.030 176.784 176.600 0.257 0.000 1.058 31 K CA -0.053 56.340 56.287 0.176 0.000 0.953 31 K CB 0.373 32.974 32.500 0.168 0.000 0.997 31 K HN 0.973 nan 8.250 nan 0.000 0.477 32 H N 2.793 121.897 119.070 0.058 0.000 2.372 32 H HA 0.182 4.738 4.556 -0.000 0.000 0.301 32 H C 0.509 175.923 175.328 0.144 0.000 1.065 32 H CA 1.681 57.800 56.048 0.119 0.000 1.364 32 H CB 0.493 30.267 29.762 0.020 0.000 1.406 32 H HN 0.755 nan 8.280 nan 0.000 0.521 33 G N -0.962 107.872 108.800 0.057 0.000 2.489 33 G HA2 0.146 4.106 3.960 -0.000 0.000 0.305 33 G HA3 0.146 4.106 3.960 -0.000 0.000 0.305 33 G C -1.450 173.517 174.900 0.111 0.000 1.311 33 G CA -0.694 44.407 45.100 0.001 0.000 0.813 33 G HN 0.330 nan 8.290 nan 0.000 0.480 34 Q N 0.018 119.870 119.800 0.087 0.000 2.339 34 Q HA 0.375 4.715 4.340 -0.000 0.000 0.308 34 Q C 1.416 177.501 176.000 0.142 0.000 1.097 34 Q CA 2.553 58.409 55.803 0.088 0.000 1.007 34 Q CB -0.146 28.633 28.738 0.068 0.000 1.051 34 Q HN 2.297 nan 8.270 nan 0.000 0.381 35 G N 2.655 111.468 108.800 0.021 0.000 2.179 35 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 35 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 35 G C -0.740 173.884 174.900 -0.460 0.000 0.977 35 G CA 0.090 45.074 45.100 -0.193 0.000 0.641 35 G HN 0.566 nan 8.290 nan 0.000 0.533 36 W N -0.242 121.023 121.300 -0.058 0.000 2.998 36 W HA 0.755 5.415 4.660 0.000 0.000 0.335 36 W C -0.077 176.416 176.519 -0.043 0.000 1.110 36 W CA -1.017 56.283 57.345 -0.075 0.000 1.230 36 W CB 1.255 30.698 29.460 -0.028 0.000 1.405 36 W HN 0.078 nan 8.180 nan 0.000 0.493 37 L N 2.845 124.132 121.223 0.106 0.000 2.342 37 L HA 0.702 5.042 4.340 -0.000 0.000 0.271 37 L C -0.288 176.551 176.870 -0.051 0.000 1.008 37 L CA -1.523 53.318 54.840 0.002 0.000 0.818 37 L CB 1.469 43.493 42.059 -0.058 0.000 1.296 37 L HN 0.019 nan 8.230 nan 0.000 0.427 38 V N 1.836 121.621 119.914 -0.215 0.000 2.432 38 V HA 0.683 4.803 4.120 -0.000 0.000 0.275 38 V C 0.283 176.307 176.094 -0.116 0.000 1.043 38 V CA -0.244 61.909 62.300 -0.244 0.000 0.925 38 V CB 1.113 32.614 31.823 -0.536 0.000 0.985 38 V HN 0.872 nan 8.190 nan 0.000 0.466 39 A N 4.427 127.227 122.820 -0.033 0.000 2.475 39 A HA 0.778 5.098 4.320 -0.000 0.000 0.301 39 A C -0.616 177.007 177.584 0.065 0.000 1.059 39 A CA -0.782 51.270 52.037 0.025 0.000 0.710 39 A CB 1.367 20.377 19.000 0.017 0.000 1.288 39 A HN 0.765 nan 8.150 nan 0.000 0.408 40 E N 1.234 121.505 120.200 0.118 0.000 2.242 40 E HA 0.281 4.631 4.350 -0.000 0.000 0.275 40 E C -0.334 176.367 176.600 0.168 0.000 1.002 40 E CA -0.915 55.568 56.400 0.137 0.000 0.841 40 E CB 1.193 30.987 29.700 0.157 0.000 1.109 40 E HN 0.776 nan 8.360 nan 0.000 0.394 41 N N 1.049 119.832 118.700 0.138 0.000 2.288 41 N HA -0.123 4.617 4.740 -0.000 0.000 0.237 41 N C 0.808 176.449 175.510 0.217 0.000 1.311 41 N CA -0.054 53.080 53.050 0.139 0.000 0.909 41 N CB 0.443 38.987 38.487 0.095 0.000 1.167 41 N HN 0.673 nan 8.380 nan 0.000 0.476 42 E N -0.609 119.702 120.200 0.186 0.000 2.070 42 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 42 E C 1.180 177.918 176.600 0.230 0.000 1.004 42 E CA 2.178 58.733 56.400 0.258 0.000 0.805 42 E CB -0.160 29.628 29.700 0.146 0.000 0.744 42 E HN 0.746 nan 8.360 nan 0.000 0.451 43 S N -1.434 114.341 115.700 0.124 0.000 2.527 43 S HA 0.159 4.629 4.470 -0.000 0.000 0.222 43 S C 1.606 176.227 174.600 0.034 0.000 0.985 43 S CA 0.599 58.838 58.200 0.066 0.000 0.921 43 S CB 0.455 63.684 63.200 0.047 0.000 0.772 43 S HN 0.575 nan 8.310 nan 0.000 0.529 44 G N 1.432 110.267 108.800 0.058 0.000 2.162 44 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.260 44 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.260 44 G C 0.995 175.913 174.900 0.030 0.000 0.976 44 G CA 0.850 45.970 45.100 0.034 0.000 0.655 44 G HN 1.262 nan 8.290 nan 0.000 0.533 45 S N -1.044 114.676 115.700 0.034 0.000 2.481 45 S HA 0.279 4.749 4.470 -0.000 0.000 0.231 45 S C 0.904 175.522 174.600 0.030 0.000 0.996 45 S CA 1.351 59.567 58.200 0.027 0.000 0.942 45 S CB 0.292 63.507 63.200 0.025 0.000 0.768 45 S HN 0.654 nan 8.310 nan 0.000 0.520 46 K N 0.866 121.290 120.400 0.040 0.000 2.435 46 K HA 0.556 4.876 4.320 -0.000 0.000 0.251 46 K C -1.226 175.403 176.600 0.049 0.000 0.954 46 K CA -0.569 55.741 56.287 0.039 0.000 0.820 46 K CB 2.180 34.703 32.500 0.038 0.000 1.292 46 K HN 0.270 nan 8.250 nan 0.000 0.436 47 T N -1.802 112.777 114.554 0.041 0.000 2.912 47 T HA 0.833 5.183 4.350 -0.000 0.000 0.299 47 T C -0.168 174.548 174.700 0.028 0.000 1.052 47 T CA -0.772 61.353 62.100 0.041 0.000 0.996 47 T CB 1.990 70.882 68.868 0.039 0.000 1.070 47 T HN 0.801 nan 8.240 nan 0.000 0.465 48 G N 1.340 110.156 108.800 0.026 0.000 2.441 48 G HA2 0.510 4.470 3.960 -0.000 0.000 0.294 48 G HA3 0.510 4.470 3.960 -0.000 0.000 0.294 48 G C -1.644 173.270 174.900 0.023 0.000 1.393 48 G CA -1.163 43.946 45.100 0.015 0.000 0.796 48 G HN 0.916 nan 8.290 nan 0.000 0.494 49 L N 0.401 121.636 121.223 0.021 0.000 2.397 49 L HA 0.610 4.950 4.340 -0.000 0.000 0.271 49 L C 0.583 177.615 176.870 0.269 0.000 1.148 49 L CA -0.717 54.173 54.840 0.084 0.000 0.825 49 L CB 1.144 43.168 42.059 -0.059 0.000 1.117 49 L HN 0.606 nan 8.230 nan 0.000 0.456 50 V N 0.868 120.910 119.914 0.213 0.000 3.007 50 V HA 0.632 4.751 4.120 -0.000 0.000 0.311 50 V C -2.747 173.095 176.094 -0.419 0.000 1.120 50 V CA -2.612 59.641 62.300 -0.078 0.000 0.980 50 V CB 1.926 33.696 31.823 -0.088 0.000 1.033 50 V HN 0.480 nan 8.190 nan 0.000 0.429 51 P HA 0.223 nan 4.420 nan 0.000 0.271 51 P C 0.647 177.540 177.300 -0.679 0.000 1.220 51 P CA 0.175 62.464 63.100 -1.351 0.000 0.768 51 P CB 0.807 31.413 31.700 -1.823 0.000 0.848 52 E N 2.840 122.720 120.200 -0.533 0.000 2.097 52 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 52 E C 0.961 177.450 176.600 -0.185 0.000 1.000 52 E CA 1.266 57.503 56.400 -0.272 0.000 0.804 52 E CB 0.011 29.596 29.700 -0.191 0.000 0.740 52 E HN 0.360 nan 8.360 nan 0.000 0.454 53 E N -0.439 119.636 120.200 -0.208 0.000 2.472 53 E HA -0.126 4.224 4.350 -0.000 0.000 0.200 53 E C 1.092 177.832 176.600 0.232 0.000 1.046 53 E CA 0.462 56.850 56.400 -0.021 0.000 0.871 53 E CB -0.040 29.630 29.700 -0.049 0.000 0.806 53 E HN 0.351 nan 8.360 nan 0.000 0.533 54 F N -0.165 119.680 119.950 -0.175 0.000 2.727 54 F HA 0.068 4.595 4.527 -0.000 0.000 0.302 54 F C 0.972 176.749 175.800 -0.038 0.000 1.097 54 F CA -0.542 57.442 58.000 -0.027 0.000 1.330 54 F CB 0.157 39.071 39.000 -0.142 0.000 1.084 54 F HN -0.270 nan 8.300 nan 0.000 0.578 55 V N -2.979 116.964 119.914 0.047 0.000 3.001 55 V HA 0.786 4.905 4.120 -0.000 0.000 0.314 55 V C -0.393 175.631 176.094 -0.117 0.000 1.099 55 V CA -0.962 61.291 62.300 -0.078 0.000 0.989 55 V CB 1.800 33.517 31.823 -0.178 0.000 1.040 55 V HN -0.137 nan 8.190 nan 0.000 0.434 56 S N 1.748 117.371 115.700 -0.127 0.000 2.605 56 S HA 0.687 5.157 4.470 -0.000 0.000 0.308 56 S C -1.067 173.489 174.600 -0.074 0.000 1.113 56 S CA -0.438 57.718 58.200 -0.073 0.000 1.049 56 S CB 0.594 63.774 63.200 -0.033 0.000 1.001 56 S HN 0.663 nan 8.310 nan 0.000 0.480 57 Y N 3.657 123.943 120.300 -0.024 0.000 2.497 57 Y HA 0.220 4.770 4.550 -0.000 0.000 0.334 57 Y C 0.869 176.752 175.900 -0.028 0.000 1.199 57 Y CA -0.289 57.796 58.100 -0.026 0.000 1.425 57 Y CB 0.385 38.840 38.460 -0.008 0.000 1.291 57 Y HN 0.429 nan 8.280 nan 0.000 0.562 58 I N 3.758 124.407 120.570 0.132 0.000 2.416 58 I HA 0.098 4.268 4.170 -0.000 0.000 0.288 58 I C 0.354 176.511 176.117 0.067 0.000 1.051 58 I CA -0.609 60.728 61.300 0.062 0.000 1.375 58 I CB 0.393 38.406 38.000 0.021 0.000 1.407 58 I HN 0.678 nan 8.210 nan 0.000 0.516 59 Q N 0.000 119.827 119.800 0.045 0.000 0.000 59 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 59 Q CA 0.000 55.821 55.803 0.030 0.000 0.000 59 Q CB 0.000 28.751 28.738 0.021 0.000 0.000 59 Q HN 0.000 nan 8.270 nan 0.000 0.000