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_B 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 0.000 175.085 174.900 0.308 0.000 0.946 1 G CA 0.000 45.233 45.100 0.222 0.000 0.502 2 Q N 0.308 120.291 119.800 0.304 0.000 2.278 2 Q HA 0.398 4.738 4.340 -0.000 0.000 0.257 2 Q C 0.363 176.516 176.000 0.254 0.000 0.928 2 Q CA -0.605 55.370 55.803 0.288 0.000 0.932 2 Q CB 2.288 31.172 28.738 0.244 0.000 1.221 2 Q HN 0.508 nan 8.270 nan 0.000 0.434 3 R N 1.385 121.983 120.500 0.162 0.000 2.570 3 R HA 0.360 4.700 4.340 -0.000 0.000 0.277 3 R C -0.994 175.214 176.300 -0.153 0.000 1.039 3 R CA 0.348 56.291 56.100 -0.262 0.000 1.065 3 R CB 0.359 30.572 30.300 -0.145 0.000 0.964 3 R HN 0.719 nan 8.270 nan 0.000 0.428 4 A N 3.131 125.760 122.820 -0.318 0.000 2.602 4 A HA 0.538 4.858 4.320 -0.000 0.000 0.290 4 A C -1.702 175.747 177.584 -0.225 0.000 1.114 4 A CA -0.693 51.206 52.037 -0.230 0.000 0.683 4 A CB 1.943 20.750 19.000 -0.321 0.000 1.281 4 A HN 0.520 nan 8.150 nan 0.000 0.416 5 V N 0.420 120.233 119.914 -0.168 0.000 2.604 5 V HA 0.733 4.853 4.120 -0.000 0.000 0.305 5 V C 0.335 176.370 176.094 -0.098 0.000 1.043 5 V CA -0.026 62.200 62.300 -0.123 0.000 0.888 5 V CB 1.470 33.236 31.823 -0.095 0.000 0.995 5 V HN 1.942 nan 8.190 nan 0.000 0.429 6 A N 6.323 129.105 122.820 -0.063 0.000 2.451 6 A HA 0.501 4.821 4.320 -0.000 0.000 0.266 6 A C 0.516 178.065 177.584 -0.058 0.000 1.119 6 A CA -0.118 51.907 52.037 -0.019 0.000 0.786 6 A CB 0.137 19.153 19.000 0.027 0.000 1.061 6 A HN 0.976 nan 8.150 nan 0.000 0.503 7 L N 1.806 122.990 121.223 -0.064 0.000 2.640 7 L HA 0.232 4.571 4.340 -0.000 0.000 0.230 7 L C -0.725 175.831 176.870 -0.523 0.000 1.123 7 L CA 0.326 55.025 54.840 -0.235 0.000 0.900 7 L CB -0.360 41.566 42.059 -0.222 0.000 1.146 7 L HN 0.758 nan 8.230 nan 0.000 0.484 8 Y N -1.578 118.529 120.300 -0.321 0.000 2.588 8 Y HA 0.311 4.861 4.550 -0.000 0.000 0.343 8 Y C -0.199 175.551 175.900 -0.251 0.000 1.065 8 Y CA -1.524 56.296 58.100 -0.467 0.000 1.038 8 Y CB 1.159 38.897 38.460 -1.203 0.000 1.297 8 Y HN -0.156 nan 8.280 nan 0.000 0.467 9 D N 1.275 121.679 120.400 0.006 0.000 2.362 9 D HA 0.186 4.826 4.640 -0.000 0.000 0.242 9 D C -1.194 175.282 176.300 0.293 0.000 1.132 9 D CA 0.568 54.634 54.000 0.110 0.000 0.907 9 D CB 0.820 41.665 40.800 0.076 0.000 1.195 9 D HN 0.322 nan 8.370 nan 0.000 0.429 10 F N 1.371 121.424 119.950 0.171 0.000 2.671 10 F HA 0.231 4.758 4.527 -0.000 0.000 0.332 10 F C -0.913 174.978 175.800 0.150 0.000 1.189 10 F CA -1.043 57.108 58.000 0.252 0.000 0.988 10 F CB 1.515 40.708 39.000 0.321 0.000 1.258 10 F HN 0.011 nan 8.300 nan 0.000 0.471 11 E N 7.926 127.974 120.200 -0.252 0.000 2.055 11 E HA 0.482 4.832 4.350 -0.000 0.000 0.274 11 E C -2.668 173.562 176.600 -0.616 0.000 0.949 11 E CA -2.545 53.654 56.400 -0.335 0.000 0.775 11 E CB 0.857 30.488 29.700 -0.114 0.000 1.097 11 E HN 0.294 nan 8.360 nan 0.000 0.404 12 P HA 0.070 nan 4.420 nan 0.000 0.269 12 P C -0.016 177.143 177.300 -0.235 0.000 1.215 12 P CA -0.003 62.767 63.100 -0.550 0.000 0.780 12 P CB 0.736 32.251 31.700 -0.309 0.000 0.898 13 E N 0.275 120.402 120.200 -0.122 0.000 2.473 13 E HA 0.140 4.490 4.350 -0.000 0.000 0.204 13 E C -0.158 176.412 176.600 -0.050 0.000 0.994 13 E CA 0.460 56.826 56.400 -0.056 0.000 0.945 13 E CB 0.276 29.971 29.700 -0.009 0.000 0.990 13 E HN 0.477 nan 8.360 nan 0.000 0.493 14 N N 0.704 119.369 118.700 -0.058 0.000 2.262 14 N HA 0.110 4.850 4.740 -0.000 0.000 0.295 14 N C -0.134 175.344 175.510 -0.055 0.000 1.161 14 N CA -0.432 52.583 53.050 -0.059 0.000 0.767 14 N CB 1.869 40.308 38.487 -0.079 0.000 1.499 14 N HN -0.224 nan 8.380 nan 0.000 0.476 15 D N 0.246 120.617 120.400 -0.048 0.000 2.310 15 D HA -0.101 4.539 4.640 -0.000 0.000 0.212 15 D C 1.105 177.383 176.300 -0.036 0.000 0.965 15 D CA 1.061 55.039 54.000 -0.038 0.000 0.879 15 D CB -0.012 40.769 40.800 -0.031 0.000 0.921 15 D HN 0.563 nan 8.370 nan 0.000 0.510 16 N N 0.305 118.973 118.700 -0.054 0.000 2.383 16 N HA -0.049 4.691 4.740 -0.000 0.000 0.192 16 N C -0.084 175.394 175.510 -0.053 0.000 1.141 16 N CA 0.067 53.079 53.050 -0.064 0.000 0.851 16 N CB -0.040 38.388 38.487 -0.099 0.000 0.976 16 N HN 0.095 nan 8.380 nan 0.000 0.465 17 E N -0.072 120.122 120.200 -0.010 0.000 2.222 17 E HA 0.348 4.698 4.350 -0.000 0.000 0.272 17 E C -1.105 175.564 176.600 0.114 0.000 0.982 17 E CA -1.052 55.406 56.400 0.097 0.000 0.842 17 E CB 1.808 31.606 29.700 0.163 0.000 1.144 17 E HN 0.061 nan 8.360 nan 0.000 0.397 18 L N 2.409 123.759 121.223 0.212 0.000 2.272 18 L HA 0.286 4.626 4.340 -0.000 0.000 0.289 18 L C -0.184 176.824 176.870 0.229 0.000 1.032 18 L CA -0.240 54.702 54.840 0.170 0.000 0.810 18 L CB 0.991 43.140 42.059 0.150 0.000 1.205 18 L HN 0.427 nan 8.230 nan 0.000 0.422 19 R N 4.951 125.510 120.500 0.098 0.000 2.537 19 R HA 0.418 4.758 4.340 -0.000 0.000 0.280 19 R C -1.442 174.951 176.300 0.156 0.000 1.058 19 R CA -0.090 56.052 56.100 0.070 0.000 1.057 19 R CB 0.295 30.593 30.300 -0.004 0.000 0.973 19 R HN 0.765 nan 8.270 nan 0.000 0.438 20 L N 3.382 124.737 121.223 0.221 0.000 2.365 20 L HA 0.605 4.944 4.340 -0.000 0.000 0.273 20 L C -0.435 176.515 176.870 0.132 0.000 1.000 20 L CA -1.068 53.888 54.840 0.193 0.000 0.819 20 L CB 2.088 44.309 42.059 0.270 0.000 1.284 20 L HN 0.734 nan 8.230 nan 0.000 0.418 21 A N 1.749 124.615 122.820 0.077 0.000 2.317 21 A HA 0.373 4.692 4.320 -0.000 0.000 0.327 21 A C -0.202 177.394 177.584 0.019 0.000 1.178 21 A CA -0.505 51.557 52.037 0.042 0.000 0.817 21 A CB 0.915 19.930 19.000 0.023 0.000 1.189 21 A HN 0.786 nan 8.150 nan 0.000 0.489 22 E N 0.888 121.082 120.200 -0.010 0.000 2.652 22 E HA 0.209 4.559 4.350 -0.000 0.000 0.255 22 E C 1.291 177.860 176.600 -0.052 0.000 0.952 22 E CA 1.529 57.894 56.400 -0.058 0.000 0.947 22 E CB 0.055 29.695 29.700 -0.100 0.000 0.912 22 E HN 1.480 nan 8.360 nan 0.000 0.489 23 G N 4.086 112.849 108.800 -0.060 0.000 2.213 23 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.236 23 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.236 23 G C -0.186 174.691 174.900 -0.038 0.000 0.991 23 G CA 0.064 45.132 45.100 -0.053 0.000 0.629 23 G HN 0.644 nan 8.290 nan 0.000 0.517 24 D N 1.361 121.747 120.400 -0.024 0.000 2.455 24 D HA 0.328 4.968 4.640 -0.000 0.000 0.241 24 D C 1.176 177.450 176.300 -0.044 0.000 1.138 24 D CA 0.032 54.024 54.000 -0.015 0.000 0.877 24 D CB 0.587 41.395 40.800 0.012 0.000 1.187 24 D HN 0.189 nan 8.370 nan 0.000 0.451 25 I N 2.876 123.413 120.570 -0.054 0.000 2.496 25 I HA 0.103 4.273 4.170 -0.000 0.000 0.285 25 I C 0.662 176.694 176.117 -0.142 0.000 1.080 25 I CA -0.292 60.930 61.300 -0.129 0.000 1.404 25 I CB 0.514 38.441 38.000 -0.122 0.000 1.403 25 I HN 0.099 nan 8.210 nan 0.000 0.539 26 V N 3.992 123.751 119.914 -0.258 0.000 3.141 26 V HA 0.644 4.764 4.120 -0.000 0.000 0.312 26 V C -1.129 174.684 176.094 -0.470 0.000 1.157 26 V CA -0.919 61.266 62.300 -0.190 0.000 1.041 26 V CB 2.351 34.135 31.823 -0.066 0.000 1.071 26 V HN 0.393 nan 8.190 nan 0.000 0.441 27 F N 2.064 122.031 119.950 0.027 0.000 2.460 27 F HA 0.662 5.189 4.527 -0.000 0.000 0.341 27 F C -0.155 175.673 175.800 0.047 0.000 1.130 27 F CA -0.830 57.197 58.000 0.046 0.000 0.962 27 F CB 1.795 40.824 39.000 0.048 0.000 1.171 27 F HN 0.255 nan 8.300 nan 0.000 0.436 28 I N 2.942 123.626 120.570 0.191 0.000 2.352 28 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 28 I C 0.975 177.198 176.117 0.176 0.000 1.036 28 I CA 0.292 61.681 61.300 0.149 0.000 1.336 28 I CB 0.867 38.980 38.000 0.189 0.000 1.407 28 I HN 0.616 nan 8.210 nan 0.000 0.497 29 S N 5.939 121.702 115.700 0.106 0.000 2.371 29 S HA 0.093 4.563 4.470 -0.000 0.000 0.221 29 S C -0.055 174.713 174.600 0.279 0.000 1.036 29 S CA 0.726 59.027 58.200 0.167 0.000 0.965 29 S CB 0.102 63.388 63.200 0.143 0.000 0.845 29 S HN 0.708 nan 8.310 nan 0.000 0.475 30 Y N -0.412 119.959 120.300 0.119 0.000 2.779 30 Y HA 0.593 5.143 4.550 -0.000 0.000 0.340 30 Y C -1.131 174.848 175.900 0.131 0.000 1.252 30 Y CA -1.691 56.477 58.100 0.112 0.000 1.072 30 Y CB 0.646 39.161 38.460 0.092 0.000 1.343 30 Y HN -0.204 nan 8.280 nan 0.000 0.450 31 K N 0.889 121.481 120.400 0.319 0.000 2.258 31 K HA 0.209 4.529 4.320 -0.000 0.000 0.284 31 K C -0.140 176.670 176.600 0.350 0.000 1.051 31 K CA -0.287 56.141 56.287 0.234 0.000 0.923 31 K CB 0.568 33.174 32.500 0.177 0.000 1.046 31 K HN 0.924 nan 8.250 nan 0.000 0.474 32 H N 2.600 121.774 119.070 0.173 0.000 2.370 32 H HA 0.282 4.838 4.556 -0.000 0.000 0.304 32 H C 0.421 175.845 175.328 0.160 0.000 1.055 32 H CA 1.578 57.748 56.048 0.203 0.000 1.373 32 H CB 0.525 30.356 29.762 0.115 0.000 1.423 32 H HN 0.722 nan 8.280 nan 0.000 0.533 33 G N -0.941 107.887 108.800 0.046 0.000 2.554 33 G HA2 0.174 4.134 3.960 -0.000 0.000 0.306 33 G HA3 0.174 4.134 3.960 -0.000 0.000 0.306 33 G C -1.367 173.595 174.900 0.104 0.000 1.320 33 G CA -0.947 44.142 45.100 -0.018 0.000 0.800 33 G HN 0.253 nan 8.290 nan 0.000 0.481 34 Q N -0.043 119.802 119.800 0.076 0.000 2.339 34 Q HA 0.317 4.657 4.340 -0.000 0.000 0.308 34 Q C 1.338 177.408 176.000 0.116 0.000 1.097 34 Q CA 1.711 57.558 55.803 0.074 0.000 1.007 34 Q CB 0.392 29.159 28.738 0.049 0.000 1.051 34 Q HN 1.815 nan 8.270 nan 0.000 0.381 35 G N 2.475 111.279 108.800 0.006 0.000 2.176 35 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.253 35 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.253 35 G C -0.747 173.884 174.900 -0.447 0.000 0.979 35 G CA -0.233 44.742 45.100 -0.208 0.000 0.641 35 G HN 0.607 nan 8.290 nan 0.000 0.530 36 W N -0.197 121.069 121.300 -0.057 0.000 2.915 36 W HA 0.766 5.426 4.660 0.000 0.000 0.337 36 W C 0.004 176.508 176.519 -0.026 0.000 1.102 36 W CA -1.049 56.258 57.345 -0.063 0.000 1.224 36 W CB 1.312 30.774 29.460 0.004 0.000 1.416 36 W HN 0.092 nan 8.180 nan 0.000 0.503 37 L N 2.512 123.822 121.223 0.144 0.000 2.333 37 L HA 0.736 5.076 4.340 -0.000 0.000 0.269 37 L C -0.373 176.482 176.870 -0.025 0.000 1.010 37 L CA -1.523 53.343 54.840 0.043 0.000 0.818 37 L CB 1.412 43.464 42.059 -0.013 0.000 1.306 37 L HN 0.002 nan 8.230 nan 0.000 0.430 38 V N 1.507 121.288 119.914 -0.221 0.000 2.407 38 V HA 0.722 4.842 4.120 -0.000 0.000 0.278 38 V C 0.189 176.185 176.094 -0.164 0.000 1.037 38 V CA -0.268 61.854 62.300 -0.297 0.000 0.900 38 V CB 1.225 32.621 31.823 -0.711 0.000 0.983 38 V HN 0.865 nan 8.190 nan 0.000 0.459 39 A N 4.479 127.265 122.820 -0.056 0.000 2.435 39 A HA 0.796 5.116 4.320 -0.000 0.000 0.304 39 A C -0.586 177.032 177.584 0.057 0.000 1.064 39 A CA -0.756 51.291 52.037 0.017 0.000 0.727 39 A CB 1.380 20.393 19.000 0.022 0.000 1.284 39 A HN 0.751 nan 8.150 nan 0.000 0.415 40 E N 1.281 121.551 120.200 0.116 0.000 2.214 40 E HA 0.250 4.599 4.350 -0.000 0.000 0.274 40 E C -0.402 176.302 176.600 0.174 0.000 0.977 40 E CA -0.895 55.587 56.400 0.136 0.000 0.827 40 E CB 1.383 31.174 29.700 0.151 0.000 1.130 40 E HN 0.788 nan 8.360 nan 0.000 0.394 41 N N 1.103 119.886 118.700 0.139 0.000 2.294 41 N HA -0.105 4.635 4.740 -0.000 0.000 0.248 41 N C 0.767 176.408 175.510 0.217 0.000 1.300 41 N CA -0.025 53.110 53.050 0.141 0.000 0.925 41 N CB 0.505 39.050 38.487 0.096 0.000 1.188 41 N HN 0.623 nan 8.380 nan 0.000 0.512 42 E N -0.807 119.505 120.200 0.187 0.000 2.110 42 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 42 E C 1.291 178.013 176.600 0.203 0.000 0.988 42 E CA 1.788 58.344 56.400 0.260 0.000 0.804 42 E CB -0.070 29.724 29.700 0.156 0.000 0.745 42 E HN 0.746 nan 8.360 nan 0.000 0.458 43 S N -1.387 114.382 115.700 0.115 0.000 2.496 43 S HA 0.134 4.604 4.470 -0.000 0.000 0.224 43 S C 1.566 176.186 174.600 0.033 0.000 0.996 43 S CA 0.556 58.793 58.200 0.062 0.000 0.927 43 S CB 0.482 63.710 63.200 0.046 0.000 0.774 43 S HN 0.488 nan 8.310 nan 0.000 0.524 44 G N 1.221 110.051 108.800 0.051 0.000 2.136 44 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.242 44 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.242 44 G C 0.818 175.733 174.900 0.025 0.000 0.989 44 G CA 0.661 45.775 45.100 0.025 0.000 0.682 44 G HN 1.239 nan 8.290 nan 0.000 0.522 45 S N -1.537 114.183 115.700 0.033 0.000 2.524 45 S HA 0.417 4.887 4.470 -0.000 0.000 0.216 45 S C 0.731 175.349 174.600 0.030 0.000 0.987 45 S CA 0.800 59.015 58.200 0.026 0.000 0.909 45 S CB 0.677 63.891 63.200 0.024 0.000 0.781 45 S HN 0.532 nan 8.310 nan 0.000 0.521 46 K N 0.891 121.315 120.400 0.040 0.000 2.422 46 K HA 0.623 4.943 4.320 -0.000 0.000 0.251 46 K C -1.385 175.244 176.600 0.049 0.000 0.933 46 K CA -0.384 55.927 56.287 0.040 0.000 0.798 46 K CB 2.269 34.795 32.500 0.042 0.000 1.238 46 K HN 0.002 nan 8.250 nan 0.000 0.428 47 T N 0.495 115.073 114.554 0.039 0.000 2.876 47 T HA 0.807 5.157 4.350 -0.000 0.000 0.289 47 T C -0.604 174.112 174.700 0.026 0.000 1.014 47 T CA -0.856 61.267 62.100 0.038 0.000 0.986 47 T CB 1.895 70.783 68.868 0.034 0.000 1.021 47 T HN 0.809 nan 8.240 nan 0.000 0.458 48 G N 1.006 109.820 108.800 0.023 0.000 2.441 48 G HA2 0.503 4.463 3.960 -0.000 0.000 0.294 48 G HA3 0.503 4.463 3.960 -0.000 0.000 0.294 48 G C -1.770 173.142 174.900 0.020 0.000 1.393 48 G CA -1.025 44.081 45.100 0.010 0.000 0.796 48 G HN 0.751 nan 8.290 nan 0.000 0.494 49 L N 0.257 121.489 121.223 0.016 0.000 2.426 49 L HA 0.571 4.910 4.340 -0.000 0.000 0.271 49 L C 0.622 177.661 176.870 0.281 0.000 1.169 49 L CA -0.525 54.367 54.840 0.086 0.000 0.836 49 L CB 1.051 43.073 42.059 -0.062 0.000 1.112 49 L HN 0.648 nan 8.230 nan 0.000 0.465 50 V N 0.661 120.734 119.914 0.263 0.000 3.049 50 V HA 0.602 4.722 4.120 -0.000 0.000 0.309 50 V C -2.791 173.077 176.094 -0.377 0.000 1.148 50 V CA -2.606 59.680 62.300 -0.024 0.000 0.990 50 V CB 1.928 33.717 31.823 -0.056 0.000 1.039 50 V HN 0.460 nan 8.190 nan 0.000 0.430 51 P HA 0.231 nan 4.420 nan 0.000 0.271 51 P C 0.642 177.486 177.300 -0.759 0.000 1.226 51 P CA 0.182 62.452 63.100 -1.384 0.000 0.765 51 P CB 0.812 31.366 31.700 -1.910 0.000 0.835 52 E N 3.198 123.038 120.200 -0.599 0.000 2.118 52 E HA -0.260 4.089 4.350 -0.000 0.000 0.195 52 E C 0.899 177.349 176.600 -0.250 0.000 0.992 52 E CA 1.212 57.423 56.400 -0.315 0.000 0.804 52 E CB 0.046 29.615 29.700 -0.218 0.000 0.741 52 E HN 0.358 nan 8.360 nan 0.000 0.458 53 E N -0.419 119.593 120.200 -0.313 0.000 2.418 53 E HA -0.108 4.242 4.350 -0.000 0.000 0.197 53 E C 1.055 177.722 176.600 0.112 0.000 1.026 53 E CA 0.401 56.725 56.400 -0.127 0.000 0.862 53 E CB 0.008 29.607 29.700 -0.169 0.000 0.799 53 E HN 0.363 nan 8.360 nan 0.000 0.518 54 F N 0.105 119.901 119.950 -0.256 0.000 2.727 54 F HA 0.065 4.592 4.527 -0.000 0.000 0.302 54 F C 0.993 176.759 175.800 -0.056 0.000 1.097 54 F CA -0.544 57.393 58.000 -0.105 0.000 1.330 54 F CB 0.017 38.907 39.000 -0.184 0.000 1.084 54 F HN -0.278 nan 8.300 nan 0.000 0.578 55 V N -2.546 117.381 119.914 0.022 0.000 2.769 55 V HA 0.772 4.892 4.120 -0.000 0.000 0.312 55 V C -0.278 175.700 176.094 -0.192 0.000 1.061 55 V CA -0.919 61.313 62.300 -0.114 0.000 0.931 55 V CB 1.773 33.458 31.823 -0.230 0.000 1.010 55 V HN -0.093 nan 8.190 nan 0.000 0.433 56 S N 2.662 118.244 115.700 -0.196 0.000 2.605 56 S HA 0.696 5.166 4.470 -0.000 0.000 0.308 56 S C -1.067 173.435 174.600 -0.163 0.000 1.113 56 S CA -0.446 57.667 58.200 -0.146 0.000 1.049 56 S CB 0.659 63.825 63.200 -0.056 0.000 1.001 56 S HN 0.658 nan 8.310 nan 0.000 0.480 57 Y N 3.623 123.909 120.300 -0.024 0.000 2.411 57 Y HA 0.332 4.881 4.550 -0.000 0.000 0.333 57 Y C 0.568 176.449 175.900 -0.032 0.000 1.186 57 Y CA -0.084 57.998 58.100 -0.030 0.000 1.381 57 Y CB 0.416 38.868 38.460 -0.014 0.000 1.273 57 Y HN 0.488 nan 8.280 nan 0.000 0.546 58 I N 5.171 125.810 120.570 0.115 0.000 2.306 58 I HA 0.269 4.438 4.170 -0.000 0.000 0.288 58 I C -0.363 175.797 176.117 0.071 0.000 1.036 58 I CA -0.137 61.197 61.300 0.057 0.000 1.221 58 I CB 0.095 38.096 38.000 0.002 0.000 1.385 58 I HN 0.663 nan 8.210 nan 0.000 0.472 59 Q N 0.000 119.836 119.800 0.059 0.000 0.000 59 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 59 Q CA 0.000 55.828 55.803 0.042 0.000 0.000 59 Q CB 0.000 28.759 28.738 0.035 0.000 0.000 59 Q HN 0.000 nan 8.270 nan 0.000 0.000