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 1uoy_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTcGSGYNVD QRRTNSGcKA GNGDRHFcGc DRTGVVEcKG GKWTEVQDcG DATA SEQUENCE SSScKGTSNG GATc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.254 176.300 -0.076 0.000 2.045 1 D CA 0.000 54.032 54.000 0.054 0.000 0.868 1 D CB 0.000 40.809 40.800 0.016 0.000 0.688 2 T N -2.445 112.044 114.554 -0.109 0.000 2.732 2 T HA 0.283 4.615 4.350 -0.029 0.000 0.287 2 T C 1.138 175.725 174.700 -0.189 0.000 0.993 2 T CA -0.341 61.647 62.100 -0.187 0.000 0.966 2 T CB 0.585 69.377 68.868 -0.127 0.000 1.047 2 T HN 0.543 nan 8.240 nan 0.000 0.527 3 c N 0.605 119.056 118.600 -0.248 0.000 2.539 3 c HA 0.581 5.134 4.570 -0.029 0.000 0.268 3 c C 1.741 175.705 174.090 -0.210 0.000 1.395 3 c CA 0.356 56.437 56.329 -0.413 0.000 1.757 3 c CB -1.868 40.099 42.510 -0.905 0.000 1.851 3 c HN 1.395 nan 8.230 nan 0.000 0.545 4 G N 0.096 108.894 108.800 -0.003 0.000 2.549 4 G HA2 -0.035 3.908 3.960 -0.029 0.000 0.404 4 G HA3 -0.035 3.908 3.960 -0.029 0.000 0.404 4 G C -0.279 174.752 174.900 0.218 0.000 1.292 4 G CA -0.152 45.013 45.100 0.107 0.000 0.935 4 G HN 0.382 nan 8.290 nan 0.000 0.512 5 S N 0.233 116.018 115.700 0.142 0.000 2.546 5 S HA 0.491 4.943 4.470 -0.029 0.000 0.290 5 S C 1.765 176.387 174.600 0.036 0.000 1.290 5 S CA 2.094 60.341 58.200 0.079 0.000 1.069 5 S CB 0.109 63.332 63.200 0.038 0.000 0.846 5 S HN 2.718 nan 8.310 nan 0.000 0.495 6 G N 3.232 112.004 108.800 -0.048 0.000 2.217 6 G HA2 -0.227 3.716 3.960 -0.029 0.000 0.246 6 G HA3 -0.227 3.716 3.960 -0.029 0.000 0.246 6 G C -0.148 174.553 174.900 -0.331 0.000 0.990 6 G CA 0.320 45.290 45.100 -0.216 0.000 0.627 6 G HN 0.685 nan 8.290 nan 0.000 0.522 7 Y N 0.214 120.500 120.300 -0.024 0.000 2.534 7 Y HA 0.717 5.252 4.550 -0.025 0.000 0.329 7 Y C 0.609 176.492 175.900 -0.029 0.000 1.154 7 Y CA -0.875 57.207 58.100 -0.030 0.000 1.192 7 Y CB 1.069 39.504 38.460 -0.042 0.000 1.275 7 Y HN 0.158 nan 8.280 nan 0.000 0.491 8 N N -0.975 117.815 118.700 0.150 0.000 2.485 8 N HA 0.237 4.959 4.740 -0.029 0.000 0.280 8 N C 0.642 176.183 175.510 0.052 0.000 1.205 8 N CA -0.429 52.665 53.050 0.073 0.000 0.959 8 N CB 1.513 40.035 38.487 0.059 0.000 1.206 8 N HN 0.446 nan 8.380 nan 0.000 0.545 9 V N -1.352 118.589 119.914 0.044 0.000 3.078 9 V HA -0.054 4.049 4.120 -0.029 0.000 0.265 9 V C 0.850 176.995 176.094 0.086 0.000 1.122 9 V CA 1.770 64.095 62.300 0.042 0.000 1.141 9 V CB -0.899 30.955 31.823 0.052 0.000 0.735 9 V HN 0.770 nan 8.190 nan 0.000 0.498 10 D N -0.631 119.836 120.400 0.112 0.000 2.325 10 D HA 0.067 4.690 4.640 -0.029 0.000 0.225 10 D C 0.573 176.985 176.300 0.187 0.000 1.096 10 D CA -0.027 54.106 54.000 0.223 0.000 0.844 10 D CB -0.059 40.816 40.800 0.125 0.000 0.925 10 D HN 0.648 nan 8.370 nan 0.000 0.513 11 Q N 0.136 119.937 119.800 0.002 0.000 2.342 11 Q HA 0.574 4.896 4.340 -0.029 0.000 0.267 11 Q C -0.351 175.427 176.000 -0.369 0.000 1.038 11 Q CA -0.881 54.847 55.803 -0.125 0.000 0.832 11 Q CB 2.347 31.046 28.738 -0.065 0.000 1.323 11 Q HN -0.077 nan 8.270 nan 0.000 0.448 12 R N 1.293 121.487 120.500 -0.510 0.000 2.725 12 R HA 0.404 4.727 4.340 -0.029 0.000 0.277 12 R C -0.985 174.997 176.300 -0.530 0.000 0.987 12 R CA -0.925 54.705 56.100 -0.784 0.000 0.901 12 R CB 2.010 31.249 30.300 -1.768 0.000 1.207 12 R HN 0.575 nan 8.270 nan 0.000 0.463 13 R N 1.086 121.360 120.500 -0.377 0.000 2.248 13 R HA 0.165 4.488 4.340 -0.029 0.000 0.328 13 R C -0.586 175.684 176.300 -0.049 0.000 1.067 13 R CA 0.004 55.985 56.100 -0.198 0.000 0.924 13 R CB 0.548 30.761 30.300 -0.145 0.000 1.013 13 R HN 0.480 nan 8.270 nan 0.000 0.454 14 T N 5.496 120.031 114.554 -0.033 0.000 2.905 14 T HA -0.023 4.310 4.350 -0.029 0.000 0.299 14 T C 0.491 175.241 174.700 0.083 0.000 1.024 14 T CA 0.260 62.398 62.100 0.064 0.000 1.151 14 T CB 0.143 69.026 68.868 0.025 0.000 0.987 14 T HN 0.841 nan 8.240 nan 0.000 0.535 15 N N -0.501 118.279 118.700 0.133 0.000 2.965 15 N HA -0.175 4.547 4.740 -0.029 0.000 0.232 15 N C 0.379 175.940 175.510 0.086 0.000 0.913 15 N CA 1.389 54.491 53.050 0.087 0.000 0.981 15 N CB -1.614 36.899 38.487 0.044 0.000 1.077 15 N HN 0.837 nan 8.380 nan 0.000 0.589 16 S N -0.443 115.345 115.700 0.147 0.000 2.645 16 S HA 0.649 5.101 4.470 -0.029 0.000 0.266 16 S C 1.042 175.714 174.600 0.121 0.000 1.258 16 S CA -0.065 58.213 58.200 0.131 0.000 0.990 16 S CB 1.680 64.966 63.200 0.143 0.000 0.967 16 S HN 0.394 nan 8.310 nan 0.000 0.556 17 G N -0.600 108.232 108.800 0.054 0.000 2.594 17 G HA2 0.450 4.393 3.960 -0.029 0.000 0.243 17 G HA3 0.450 4.393 3.960 -0.029 0.000 0.243 17 G C 0.026 174.865 174.900 -0.102 0.000 1.229 17 G CA -0.102 44.975 45.100 -0.037 0.000 0.843 17 G HN 1.690 nan 8.290 nan 0.000 0.578 18 c N 0.165 118.597 118.600 -0.280 0.000 2.891 18 c HA 0.678 5.231 4.570 -0.029 0.000 0.342 18 c C -0.311 173.612 174.090 -0.279 0.000 1.126 18 c CA -1.798 54.279 56.329 -0.420 0.000 1.322 18 c CB 0.865 42.558 42.510 -1.362 0.000 1.763 18 c HN 0.773 nan 8.230 nan 0.000 0.491 19 K N 1.723 122.030 120.400 -0.155 0.000 2.355 19 K HA 0.440 4.743 4.320 -0.029 0.000 0.270 19 K C 1.253 177.786 176.600 -0.112 0.000 1.003 19 K CA 0.467 56.698 56.287 -0.093 0.000 0.957 19 K CB 1.057 33.541 32.500 -0.026 0.000 0.939 19 K HN 0.872 nan 8.250 nan 0.000 0.482 20 A N 2.839 125.610 122.820 -0.081 0.000 2.019 20 A HA -0.105 4.198 4.320 -0.029 0.000 0.219 20 A C 2.072 179.634 177.584 -0.037 0.000 1.164 20 A CA 1.870 53.865 52.037 -0.071 0.000 0.644 20 A CB -0.815 18.154 19.000 -0.051 0.000 0.805 20 A HN 0.950 nan 8.150 nan 0.000 0.449 21 G N -0.195 108.597 108.800 -0.012 0.000 2.535 21 G HA2 -0.234 3.708 3.960 -0.029 0.000 0.218 21 G HA3 -0.234 3.708 3.960 -0.029 0.000 0.218 21 G C 1.253 176.182 174.900 0.048 0.000 1.122 21 G CA 0.766 45.877 45.100 0.017 0.000 0.769 21 G HN 0.578 nan 8.290 nan 0.000 0.549 22 N N 1.183 119.914 118.700 0.051 0.000 2.364 22 N HA -0.073 4.650 4.740 -0.029 0.000 0.183 22 N C 1.942 177.524 175.510 0.120 0.000 1.022 22 N CA 1.023 54.158 53.050 0.142 0.000 0.883 22 N CB -0.100 38.463 38.487 0.127 0.000 0.965 22 N HN 0.433 nan 8.380 nan 0.000 0.438 23 G N 1.925 110.752 108.800 0.046 0.000 2.596 23 G HA2 -0.351 3.591 3.960 -0.029 0.000 0.295 23 G HA3 -0.351 3.591 3.960 -0.029 0.000 0.295 23 G C 0.002 174.938 174.900 0.060 0.000 1.240 23 G CA 0.810 45.932 45.100 0.037 0.000 0.985 23 G HN 0.489 nan 8.290 nan 0.000 0.555 24 D N 0.652 121.081 120.400 0.048 0.000 2.395 24 D HA 0.217 4.840 4.640 -0.029 0.000 0.226 24 D C 1.012 177.341 176.300 0.050 0.000 1.146 24 D CA -0.224 53.809 54.000 0.056 0.000 0.830 24 D CB -0.205 40.591 40.800 -0.008 0.000 0.958 24 D HN 0.660 nan 8.370 nan 0.000 0.501 25 R N 0.302 120.877 120.500 0.125 0.000 2.640 25 R HA 0.168 4.490 4.340 -0.029 0.000 0.270 25 R C -0.057 176.401 176.300 0.264 0.000 1.024 25 R CA 0.313 56.460 56.100 0.078 0.000 1.085 25 R CB 0.319 30.720 30.300 0.167 0.000 0.963 25 R HN 0.387 nan 8.270 nan 0.000 0.426 26 H N 2.093 121.083 119.070 -0.134 0.000 2.481 26 H HA 0.269 4.807 4.556 -0.031 0.000 0.333 26 H C -0.697 174.415 175.328 -0.360 0.000 1.066 26 H CA -0.617 55.383 56.048 -0.081 0.000 1.209 26 H CB 0.984 30.711 29.762 -0.058 0.000 1.445 26 H HN 0.320 nan 8.280 nan 0.000 0.488 27 F N 0.708 120.690 119.950 0.054 0.000 2.639 27 F HA 0.375 4.884 4.527 -0.029 0.000 0.339 27 F C 0.001 175.722 175.800 -0.133 0.000 1.071 27 F CA -0.649 57.279 58.000 -0.120 0.000 0.994 27 F CB 1.211 39.974 39.000 -0.395 0.000 1.341 27 F HN 0.404 nan 8.300 nan 0.000 0.498 28 c N 1.130 119.776 118.600 0.077 0.000 2.365 28 c HA 0.690 5.243 4.570 -0.029 0.000 0.351 28 c C 0.917 174.968 174.090 -0.064 0.000 1.240 28 c CA -0.850 55.480 56.329 0.001 0.000 2.062 28 c CB 0.429 42.948 42.510 0.015 0.000 2.387 28 c HN 0.920 nan 8.230 nan 0.000 0.537 29 G N 0.837 109.599 108.800 -0.064 0.000 2.651 29 G HA2 0.266 4.209 3.960 -0.029 0.000 0.260 29 G HA3 0.266 4.209 3.960 -0.029 0.000 0.260 29 G C 0.954 175.795 174.900 -0.100 0.000 1.216 29 G CA -0.316 44.724 45.100 -0.099 0.000 0.913 29 G HN 0.956 nan 8.290 nan 0.000 0.535 30 c N -0.261 118.240 118.600 -0.164 0.000 2.425 30 c HA -0.052 4.500 4.570 -0.029 0.000 0.277 30 c C 2.223 176.335 174.090 0.037 0.000 1.280 30 c CA 1.179 57.380 56.329 -0.215 0.000 1.744 30 c CB -0.707 41.491 42.510 -0.520 0.000 1.989 30 c HN 0.844 nan 8.230 nan 0.000 0.491 31 D N -0.355 120.061 120.400 0.026 0.000 2.328 31 D HA -0.010 4.612 4.640 -0.029 0.000 0.221 31 D C 0.988 177.317 176.300 0.047 0.000 1.072 31 D CA -0.041 54.001 54.000 0.069 0.000 0.850 31 D CB -0.785 40.044 40.800 0.048 0.000 0.922 31 D HN 0.477 nan 8.370 nan 0.000 0.516 32 R N -1.211 119.308 120.500 0.032 0.000 3.946 32 R HA -0.185 4.137 4.340 -0.029 0.000 0.329 32 R C 0.751 177.058 176.300 0.012 0.000 1.209 32 R CA 1.399 57.512 56.100 0.021 0.000 0.909 32 R CB -3.004 27.315 30.300 0.032 0.000 1.355 32 R HN 0.526 nan 8.270 nan 0.000 0.539 33 T N -2.884 111.675 114.554 0.008 0.000 3.129 33 T HA 0.323 4.656 4.350 -0.029 0.000 0.251 33 T C 0.774 175.473 174.700 -0.002 0.000 1.117 33 T CA 0.497 62.600 62.100 0.005 0.000 1.034 33 T CB 1.068 69.940 68.868 0.006 0.000 0.968 33 T HN 0.465 nan 8.240 nan 0.000 0.526 34 G N 0.041 108.837 108.800 -0.007 0.000 2.698 34 G HA2 0.538 4.481 3.960 -0.029 0.000 0.293 34 G HA3 0.538 4.481 3.960 -0.029 0.000 0.293 34 G C -1.668 173.218 174.900 -0.023 0.000 1.437 34 G CA -0.679 44.412 45.100 -0.014 0.000 0.852 34 G HN 0.182 nan 8.290 nan 0.000 0.499 35 V N 0.872 120.761 119.914 -0.042 0.000 2.439 35 V HA 0.616 4.719 4.120 -0.029 0.000 0.282 35 V C 0.565 176.610 176.094 -0.083 0.000 1.039 35 V CA -0.484 61.770 62.300 -0.075 0.000 0.913 35 V CB 1.035 32.779 31.823 -0.132 0.000 0.983 35 V HN 0.922 nan 8.190 nan 0.000 0.460 36 V N 2.020 121.923 119.914 -0.019 0.000 2.919 36 V HA 0.823 4.926 4.120 -0.029 0.000 0.316 36 V C -0.607 175.655 176.094 0.279 0.000 1.077 36 V CA -0.694 61.675 62.300 0.116 0.000 0.977 36 V CB 1.970 33.913 31.823 0.200 0.000 1.039 36 V HN 0.926 nan 8.190 nan 0.000 0.441 37 E N 1.197 121.622 120.200 0.375 0.000 2.340 37 E HA 0.427 4.759 4.350 -0.029 0.000 0.273 37 E C -1.490 175.256 176.600 0.243 0.000 0.891 37 E CA -0.766 55.898 56.400 0.441 0.000 0.757 37 E CB 2.364 32.225 29.700 0.267 0.000 1.231 37 E HN 1.063 nan 8.360 nan 0.000 0.439 38 c N 4.461 123.018 118.600 -0.071 0.000 2.540 38 c HA 0.389 4.942 4.570 -0.029 0.000 0.377 38 c C -0.694 173.275 174.090 -0.202 0.000 1.274 38 c CA -0.041 55.991 56.329 -0.495 0.000 1.718 38 c CB -1.745 40.297 42.510 -0.779 0.000 2.391 38 c HN 0.451 nan 8.230 nan 0.000 0.565 39 K N 4.034 124.338 120.400 -0.160 0.000 2.471 39 K HA 0.512 4.815 4.320 -0.029 0.000 0.252 39 K C 0.598 177.142 176.600 -0.094 0.000 0.938 39 K CA -0.002 56.235 56.287 -0.084 0.000 0.796 39 K CB 1.668 34.152 32.500 -0.026 0.000 1.161 39 K HN 0.898 nan 8.250 nan 0.000 0.425 40 G N 1.613 110.365 108.800 -0.080 0.000 2.283 40 G HA2 -0.254 3.688 3.960 -0.029 0.000 0.280 40 G HA3 -0.254 3.688 3.960 -0.029 0.000 0.280 40 G C 0.769 175.614 174.900 -0.093 0.000 1.029 40 G CA 0.855 45.913 45.100 -0.070 0.000 0.840 40 G HN 1.192 nan 8.290 nan 0.000 0.505 41 G N -1.946 106.770 108.800 -0.139 0.000 2.162 41 G HA2 -0.219 3.724 3.960 -0.029 0.000 0.260 41 G HA3 -0.219 3.724 3.960 -0.029 0.000 0.260 41 G C 0.259 175.036 174.900 -0.204 0.000 0.976 41 G CA 1.195 46.196 45.100 -0.165 0.000 0.655 41 G HN 1.096 nan 8.290 nan 0.000 0.533 42 K N -0.928 119.344 120.400 -0.214 0.000 2.422 42 K HA 0.384 4.686 4.320 -0.029 0.000 0.251 42 K C -0.580 175.886 176.600 -0.224 0.000 0.933 42 K CA -1.136 55.038 56.287 -0.187 0.000 0.798 42 K CB 1.160 33.623 32.500 -0.062 0.000 1.238 42 K HN 0.173 nan 8.250 nan 0.000 0.428 43 W N 1.741 123.035 121.300 -0.010 0.000 2.469 43 W HA 0.089 4.748 4.660 -0.002 0.000 0.321 43 W C 0.248 176.764 176.519 -0.006 0.000 1.415 43 W CA 0.312 57.656 57.345 -0.002 0.000 1.308 43 W CB 0.528 29.977 29.460 -0.019 0.000 1.368 43 W HN 0.178 nan 8.180 nan 0.000 0.546 44 T N 3.653 118.338 114.554 0.219 0.000 2.824 44 T HA 0.124 4.457 4.350 -0.029 0.000 0.282 44 T C -0.564 174.197 174.700 0.101 0.000 0.993 44 T CA -0.874 61.294 62.100 0.112 0.000 0.967 44 T CB 1.339 70.238 68.868 0.052 0.000 0.960 44 T HN 0.326 nan 8.240 nan 0.000 0.441 45 E N 2.200 122.437 120.200 0.062 0.000 2.299 45 E HA 0.189 4.521 4.350 -0.029 0.000 0.272 45 E C 0.958 177.558 176.600 -0.000 0.000 1.043 45 E CA -0.345 56.070 56.400 0.025 0.000 0.895 45 E CB 0.489 30.198 29.700 0.016 0.000 1.011 45 E HN 0.536 nan 8.360 nan 0.000 0.432 46 V N 1.292 121.180 119.914 -0.043 0.000 3.661 46 V HA 0.221 4.324 4.120 -0.029 0.000 0.271 46 V C 0.289 176.352 176.094 -0.051 0.000 1.315 46 V CA 0.008 62.274 62.300 -0.056 0.000 1.072 46 V CB 0.051 31.808 31.823 -0.111 0.000 0.830 46 V HN 0.644 nan 8.190 nan 0.000 0.443 47 Q N 0.412 120.179 119.800 -0.055 0.000 2.295 47 Q HA 0.313 4.635 4.340 -0.029 0.000 0.268 47 Q C -2.063 173.924 176.000 -0.022 0.000 1.010 47 Q CA -0.507 55.277 55.803 -0.031 0.000 0.856 47 Q CB 2.390 31.109 28.738 -0.031 0.000 1.349 47 Q HN 0.365 nan 8.270 nan 0.000 0.412 48 D N 2.671 123.066 120.400 -0.010 0.000 2.347 48 D HA 0.195 4.818 4.640 -0.029 0.000 0.235 48 D C 0.342 176.640 176.300 -0.003 0.000 1.149 48 D CA -0.354 53.643 54.000 -0.005 0.000 0.850 48 D CB 0.848 41.647 40.800 -0.001 0.000 1.061 48 D HN 0.662 nan 8.370 nan 0.000 0.487 49 c N 2.855 121.453 118.600 -0.003 0.000 2.456 49 c HA 0.258 4.810 4.570 -0.029 0.000 0.279 49 c C 2.016 176.107 174.090 0.002 0.000 1.427 49 c CA 0.448 56.777 56.329 -0.000 0.000 1.778 49 c CB -1.290 41.220 42.510 0.000 0.000 1.842 49 c HN 0.914 nan 8.230 nan 0.000 0.531 50 G N 0.964 109.765 108.800 0.002 0.000 5.426 50 G HA2 -0.321 3.622 3.960 -0.029 0.000 0.297 50 G HA3 -0.321 3.622 3.960 -0.029 0.000 0.297 50 G C 0.550 175.452 174.900 0.005 0.000 1.422 50 G CA 0.541 45.644 45.100 0.004 0.000 0.938 50 G HN 0.890 nan 8.290 nan 0.000 0.754 51 S N 0.440 116.143 115.700 0.005 0.000 2.655 51 S HA 0.550 5.002 4.470 -0.029 0.000 0.265 51 S C 0.986 175.591 174.600 0.008 0.000 1.240 51 S CA 0.841 59.045 58.200 0.006 0.000 0.986 51 S CB 1.523 64.726 63.200 0.005 0.000 0.985 51 S HN 1.965 nan 8.310 nan 0.000 0.562 52 S N 0.064 115.770 115.700 0.010 0.000 3.456 52 S HA 0.156 4.608 4.470 -0.029 0.000 0.229 52 S C 0.887 175.495 174.600 0.013 0.000 1.416 52 S CA -0.169 58.039 58.200 0.014 0.000 1.197 52 S CB -1.131 62.080 63.200 0.018 0.000 1.201 52 S HN 0.872 nan 8.310 nan 0.000 0.479 53 S N -0.607 115.098 115.700 0.009 0.000 2.556 53 S HA 0.127 4.580 4.470 -0.029 0.000 0.216 53 S C 0.786 175.391 174.600 0.008 0.000 0.970 53 S CA -0.376 57.829 58.200 0.008 0.000 0.912 53 S CB -0.738 62.465 63.200 0.006 0.000 0.790 53 S HN 0.709 nan 8.310 nan 0.000 0.504 54 c N 4.462 123.068 118.600 0.009 0.000 2.657 54 c HA 0.500 5.053 4.570 -0.029 0.000 0.420 54 c C 0.114 174.211 174.090 0.011 0.000 1.323 54 c CA -0.341 55.992 56.329 0.008 0.000 1.894 54 c CB -0.434 42.079 42.510 0.004 0.000 2.681 54 c HN 0.675 nan 8.230 nan 0.000 0.613 55 K N 5.402 125.807 120.400 0.009 0.000 2.527 55 K HA 0.804 5.106 4.320 -0.029 0.000 0.260 55 K C -0.475 176.126 176.600 0.001 0.000 0.937 55 K CA -0.231 56.062 56.287 0.010 0.000 0.826 55 K CB 1.345 33.850 32.500 0.008 0.000 1.359 55 K HN 0.948 nan 8.250 nan 0.000 0.434 56 G N 0.240 109.041 108.800 0.002 0.000 2.753 56 G HA2 0.607 4.549 3.960 -0.029 0.000 0.303 56 G HA3 0.607 4.549 3.960 -0.029 0.000 0.303 56 G C -1.200 173.694 174.900 -0.011 0.000 1.242 56 G CA -0.043 45.042 45.100 -0.025 0.000 0.810 56 G HN 0.957 nan 8.290 nan 0.000 0.515 57 T N -3.085 111.447 114.554 -0.037 0.000 2.864 57 T HA 0.543 4.876 4.350 -0.029 0.000 0.289 57 T C 1.524 176.266 174.700 0.070 0.000 1.082 57 T CA 0.836 62.940 62.100 0.006 0.000 1.009 57 T CB 1.303 70.162 68.868 -0.015 0.000 1.234 57 T HN 1.391 nan 8.240 nan 0.000 0.526 58 S N 0.264 116.032 115.700 0.112 0.000 2.507 58 S HA -0.046 4.407 4.470 -0.029 0.000 0.235 58 S C 1.027 175.788 174.600 0.268 0.000 0.988 58 S CA 0.517 58.842 58.200 0.209 0.000 0.944 58 S CB -0.634 62.639 63.200 0.121 0.000 0.762 58 S HN 0.696 nan 8.310 nan 0.000 0.526 59 N N 1.291 120.052 118.700 0.102 0.000 2.203 59 N HA 0.339 5.062 4.740 -0.029 0.000 0.207 59 N C 0.891 176.305 175.510 -0.160 0.000 1.130 59 N CA 0.725 53.810 53.050 0.058 0.000 0.861 59 N CB 1.093 39.595 38.487 0.025 0.000 1.005 59 N HN 0.625 nan 8.380 nan 0.000 0.507 60 G N 0.070 108.570 108.800 -0.500 0.000 2.416 60 G HA2 0.052 3.995 3.960 -0.029 0.000 0.203 60 G HA3 0.052 3.995 3.960 -0.029 0.000 0.203 60 G C 0.339 175.011 174.900 -0.379 0.000 1.227 60 G CA -0.104 44.509 45.100 -0.812 0.000 1.041 60 G HN 0.549 nan 8.290 nan 0.000 0.546 61 G N -1.073 107.570 108.800 -0.261 0.000 2.143 61 G HA2 0.264 4.206 3.960 -0.029 0.000 0.249 61 G HA3 0.264 4.206 3.960 -0.029 0.000 0.249 61 G C 1.046 175.898 174.900 -0.079 0.000 0.981 61 G CA 1.194 46.213 45.100 -0.135 0.000 0.665 61 G HN 2.531 nan 8.290 nan 0.000 0.528 62 A N 0.077 122.848 122.820 -0.082 0.000 2.498 62 A HA 0.722 5.024 4.320 -0.029 0.000 0.239 62 A C 0.882 178.486 177.584 0.033 0.000 1.068 62 A CA 1.497 53.520 52.037 -0.022 0.000 0.766 62 A CB 0.347 19.333 19.000 -0.023 0.000 1.003 62 A HN 2.007 nan 8.150 nan 0.000 0.497 63 T N -1.004 113.560 114.554 0.017 0.000 2.864 63 T HA 0.535 4.868 4.350 -0.029 0.000 0.299 63 T C 0.039 174.746 174.700 0.011 0.000 1.166 63 T CA -0.728 61.387 62.100 0.024 0.000 1.007 63 T CB 0.483 69.363 68.868 0.020 0.000 1.219 63 T HN 0.738 nan 8.240 nan 0.000 0.506 64 c N 0.000 118.606 118.600 0.010 0.000 2.653 64 c HA 0.000 4.553 4.570 -0.029 0.000 0.325 64 c CA 0.000 56.332 56.329 0.006 0.000 1.963 64 c CB 0.000 42.513 42.510 0.004 0.000 2.134 64 c HN 0.000 nan 8.230 nan 0.000 0.568