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 1yi5_1_H DATA FIRST_RESID 1 DATA SEQUENCE IRcFITPDIT SKDcPNGHVc YTKTWcDAFc SIRGKRVDLG cAATcPTVKT DATA SEQUENCE GVDIQccSTD NcNPFPTR 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.069 176.117 -0.079 0.000 1.063 1 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 1 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 2 R N 6.103 126.542 120.500 -0.101 0.000 2.248 2 R HA 0.513 4.853 4.340 -0.000 0.000 0.328 2 R C -1.213 174.963 176.300 -0.207 0.000 1.067 2 R CA -0.151 55.862 56.100 -0.145 0.000 0.924 2 R CB 0.666 30.872 30.300 -0.157 0.000 1.013 2 R HN 0.548 nan 8.270 nan 0.000 0.454 3 c N 3.719 122.199 118.600 -0.200 0.000 2.634 3 c HA 0.430 5.000 4.570 -0.000 0.000 0.313 3 c C -0.298 173.666 174.090 -0.210 0.000 1.198 3 c CA -1.068 55.133 56.329 -0.213 0.000 1.605 3 c CB 0.899 43.346 42.510 -0.106 0.000 2.196 3 c HN 0.618 nan 8.230 nan 0.000 0.486 4 F N 2.616 122.530 119.950 -0.060 0.000 2.519 4 F HA 0.323 4.850 4.527 -0.000 0.000 0.375 4 F C 0.732 176.469 175.800 -0.104 0.000 1.084 4 F CA 0.178 58.136 58.000 -0.071 0.000 1.147 4 F CB -0.027 38.939 39.000 -0.056 0.000 1.088 4 F HN 0.285 nan 8.300 nan 0.000 0.555 5 I N 2.518 123.147 120.570 0.098 0.000 2.566 5 I HA 0.257 4.427 4.170 -0.000 0.000 0.303 5 I C 0.413 176.520 176.117 -0.016 0.000 0.983 5 I CA -0.300 61.000 61.300 0.000 0.000 1.235 5 I CB 1.692 39.682 38.000 -0.018 0.000 1.386 5 I HN 0.410 nan 8.210 nan 0.000 0.494 6 T N 5.400 119.928 114.554 -0.044 0.000 2.885 6 T HA 0.394 4.744 4.350 -0.000 0.000 0.285 6 T C -2.020 172.660 174.700 -0.033 0.000 1.019 6 T CA -0.981 61.084 62.100 -0.059 0.000 1.010 6 T CB 1.795 70.631 68.868 -0.054 0.000 1.022 6 T HN 0.455 nan 8.240 nan 0.000 0.466 7 P HA 0.262 nan 4.420 nan 0.000 0.253 7 P C -0.799 176.442 177.300 -0.097 0.000 1.459 7 P CA -0.298 62.758 63.100 -0.073 0.000 0.908 7 P CB 0.106 31.776 31.700 -0.049 0.000 1.470 8 D N 0.276 120.630 120.400 -0.077 0.000 2.313 8 D HA 0.123 4.763 4.640 -0.000 0.000 0.247 8 D C 1.593 177.828 176.300 -0.108 0.000 1.094 8 D CA -0.524 53.435 54.000 -0.069 0.000 0.925 8 D CB 1.379 42.163 40.800 -0.027 0.000 1.188 8 D HN -0.022 nan 8.370 nan 0.000 0.430 9 I N -0.414 120.091 120.570 -0.109 0.000 2.676 9 I HA -0.103 4.067 4.170 -0.000 0.000 0.259 9 I C 1.556 177.633 176.117 -0.066 0.000 1.194 9 I CA 0.852 62.056 61.300 -0.160 0.000 1.473 9 I CB -0.273 37.656 38.000 -0.120 0.000 1.096 9 I HN 0.260 nan 8.210 nan 0.000 0.443 10 T N -0.205 114.386 114.554 0.061 0.000 2.936 10 T HA 0.518 4.868 4.350 -0.000 0.000 0.282 10 T C 0.135 175.012 174.700 0.296 0.000 1.003 10 T CA -0.637 61.577 62.100 0.191 0.000 1.005 10 T CB 0.978 69.897 68.868 0.085 0.000 1.097 10 T HN 0.251 nan 8.240 nan 0.000 0.532 11 S N 2.462 118.277 115.700 0.191 0.000 2.541 11 S HA 0.725 5.195 4.470 -0.000 0.000 0.283 11 S C -0.846 173.709 174.600 -0.076 0.000 1.196 11 S CA -0.794 57.344 58.200 -0.103 0.000 1.062 11 S CB 0.769 63.701 63.200 -0.447 0.000 1.009 11 S HN 0.711 nan 8.310 nan 0.000 0.502 12 K N 1.532 121.872 120.400 -0.099 0.000 2.480 12 K HA 0.420 4.740 4.320 -0.000 0.000 0.258 12 K C -1.745 174.807 176.600 -0.079 0.000 0.990 12 K CA -0.685 55.563 56.287 -0.066 0.000 0.857 12 K CB 1.144 33.621 32.500 -0.039 0.000 1.384 12 K HN 0.700 nan 8.250 nan 0.000 0.446 13 D N 0.871 121.236 120.400 -0.059 0.000 2.411 13 D HA 0.213 4.853 4.640 -0.000 0.000 0.225 13 D C -0.934 175.334 176.300 -0.053 0.000 1.156 13 D CA -0.248 53.717 54.000 -0.059 0.000 0.874 13 D CB 0.155 40.927 40.800 -0.047 0.000 1.034 13 D HN 0.360 nan 8.370 nan 0.000 0.502 14 c N 6.957 125.519 118.600 -0.062 0.000 2.203 14 c HA 0.421 4.991 4.570 -0.000 0.000 0.325 14 c C -2.132 171.915 174.090 -0.072 0.000 1.156 14 c CA -1.984 54.308 56.329 -0.061 0.000 1.597 14 c CB -0.017 42.458 42.510 -0.058 0.000 2.148 14 c HN 0.507 nan 8.230 nan 0.000 0.472 15 P HA -0.006 nan 4.420 nan 0.000 0.265 15 P C 0.045 177.273 177.300 -0.121 0.000 1.222 15 P CA 0.598 63.653 63.100 -0.076 0.000 0.767 15 P CB 0.210 31.877 31.700 -0.055 0.000 0.801 16 N N 1.699 120.302 118.700 -0.162 0.000 2.823 16 N HA -0.181 4.559 4.740 -0.000 0.000 0.287 16 N C 0.669 175.906 175.510 -0.455 0.000 1.007 16 N CA 1.240 54.087 53.050 -0.338 0.000 0.840 16 N CB -0.846 37.413 38.487 -0.379 0.000 0.944 16 N HN 0.598 nan 8.380 nan 0.000 0.590 17 G N 0.215 108.867 108.800 -0.246 0.000 2.365 17 G HA2 0.095 4.055 3.960 -0.000 0.000 0.293 17 G HA3 0.095 4.055 3.960 -0.000 0.000 0.293 17 G C 0.962 175.785 174.900 -0.127 0.000 1.128 17 G CA -0.496 44.509 45.100 -0.158 0.000 0.971 17 G HN 0.549 nan 8.290 nan 0.000 0.422 18 H N 1.040 120.128 119.070 0.031 0.000 2.563 18 H HA -0.009 4.547 4.556 -0.000 0.000 0.272 18 H C 0.815 176.167 175.328 0.039 0.000 1.005 18 H CA 0.879 56.943 56.048 0.027 0.000 1.171 18 H CB -0.002 29.772 29.762 0.020 0.000 1.351 18 H HN 0.402 nan 8.280 nan 0.000 0.602 19 V N -1.665 118.339 119.914 0.150 0.000 2.841 19 V HA 0.351 4.471 4.120 -0.000 0.000 0.310 19 V C -0.120 176.058 176.094 0.140 0.000 1.090 19 V CA -1.343 61.043 62.300 0.144 0.000 0.930 19 V CB 1.727 33.652 31.823 0.171 0.000 1.014 19 V HN 0.019 nan 8.190 nan 0.000 0.425 20 c N 5.050 123.713 118.600 0.105 0.000 2.307 20 c HA 0.817 5.387 4.570 -0.000 0.000 0.340 20 c C -0.146 174.032 174.090 0.147 0.000 1.275 20 c CA -0.564 55.806 56.329 0.068 0.000 1.811 20 c CB -0.796 41.733 42.510 0.031 0.000 2.372 20 c HN 1.017 nan 8.230 nan 0.000 0.531 21 Y N -0.327 120.014 120.300 0.068 0.000 2.562 21 Y HA 0.774 5.324 4.550 -0.000 0.000 0.343 21 Y C -0.203 175.754 175.900 0.094 0.000 1.025 21 Y CA -1.143 57.001 58.100 0.072 0.000 1.082 21 Y CB 1.113 39.607 38.460 0.057 0.000 1.264 21 Y HN 0.440 nan 8.280 nan 0.000 0.478 22 T N 3.213 117.938 114.554 0.285 0.000 3.141 22 T HA 0.288 4.638 4.350 -0.000 0.000 0.377 22 T C -0.888 173.972 174.700 0.268 0.000 1.258 22 T CA -0.982 61.249 62.100 0.218 0.000 1.263 22 T CB -0.123 68.841 68.868 0.159 0.000 1.066 22 T HN 0.551 nan 8.240 nan 0.000 0.546 23 K N 2.515 123.123 120.400 0.347 0.000 2.401 23 K HA 0.448 4.768 4.320 -0.000 0.000 0.278 23 K C 0.208 177.047 176.600 0.398 0.000 1.018 23 K CA -0.300 56.193 56.287 0.344 0.000 0.981 23 K CB 0.321 33.038 32.500 0.361 0.000 0.933 23 K HN 0.556 nan 8.250 nan 0.000 0.477 24 T N 0.086 114.890 114.554 0.417 0.000 3.109 24 T HA 0.550 4.900 4.350 -0.000 0.000 0.311 24 T C -1.296 173.689 174.700 0.475 0.000 1.011 24 T CA -1.145 61.177 62.100 0.369 0.000 1.026 24 T CB 0.198 69.177 68.868 0.185 0.000 1.047 24 T HN 0.851 nan 8.240 nan 0.000 0.448 25 W N 0.629 121.962 121.300 0.055 0.000 3.167 25 W HA 0.721 5.381 4.660 -0.000 0.000 0.324 25 W C -1.576 174.971 176.519 0.046 0.000 1.230 25 W CA -1.335 56.037 57.345 0.045 0.000 1.184 25 W CB 0.738 30.224 29.460 0.042 0.000 1.414 25 W HN 0.782 nan 8.180 nan 0.000 0.551 26 c N 5.205 123.845 118.600 0.067 0.000 2.325 26 c HA 0.341 4.911 4.570 -0.000 0.000 0.347 26 c C 0.684 174.781 174.090 0.012 0.000 1.263 26 c CA 0.007 56.313 56.329 -0.037 0.000 1.806 26 c CB -1.152 41.369 42.510 0.018 0.000 2.405 26 c HN 0.735 nan 8.230 nan 0.000 0.537 27 D N 3.926 124.282 120.400 -0.073 0.000 2.466 27 D HA 0.335 4.975 4.640 -0.000 0.000 0.271 27 D C 0.909 177.240 176.300 0.053 0.000 1.193 27 D CA 0.090 54.108 54.000 0.032 0.000 1.103 27 D CB 0.704 41.504 40.800 0.000 0.000 1.184 27 D HN 0.414 nan 8.370 nan 0.000 0.593 28 A N -0.788 122.084 122.820 0.086 0.000 1.943 28 A HA 0.056 4.376 4.320 -0.000 0.000 0.213 28 A C 1.722 179.372 177.584 0.111 0.000 1.181 28 A CA 0.222 52.313 52.037 0.090 0.000 0.653 28 A CB -0.926 18.135 19.000 0.101 0.000 0.833 28 A HN 0.400 nan 8.150 nan 0.000 0.451 29 F N -0.282 119.647 119.950 -0.035 0.000 2.738 29 F HA -0.008 4.519 4.527 -0.000 0.000 0.301 29 F C 1.739 177.503 175.800 -0.060 0.000 1.269 29 F CA 0.263 58.237 58.000 -0.043 0.000 1.441 29 F CB -0.219 38.754 39.000 -0.046 0.000 1.101 29 F HN 0.376 nan 8.300 nan 0.000 0.545 30 c N -2.051 116.541 118.600 -0.012 0.000 2.689 30 c HA 0.123 4.693 4.570 -0.000 0.000 0.336 30 c C 2.800 176.846 174.090 -0.073 0.000 1.304 30 c CA 0.769 57.073 56.329 -0.042 0.000 1.860 30 c CB -0.899 41.586 42.510 -0.043 0.000 2.405 30 c HN 0.336 nan 8.230 nan 0.000 0.557 31 S N 0.962 116.616 115.700 -0.075 0.000 2.423 31 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 31 S C 1.390 175.934 174.600 -0.093 0.000 1.014 31 S CA 1.554 59.712 58.200 -0.071 0.000 0.965 31 S CB -0.264 62.902 63.200 -0.057 0.000 0.785 31 S HN 0.648 nan 8.310 nan 0.000 0.495 32 I N 0.484 120.971 120.570 -0.139 0.000 2.404 32 I HA 0.007 4.177 4.170 -0.000 0.000 0.231 32 I C 2.221 178.263 176.117 -0.126 0.000 1.064 32 I CA 0.928 62.138 61.300 -0.150 0.000 1.383 32 I CB -0.167 37.697 38.000 -0.228 0.000 1.171 32 I HN -0.010 nan 8.210 nan 0.000 0.422 33 R N 0.745 121.158 120.500 -0.145 0.000 2.300 33 R HA 0.323 4.663 4.340 -0.000 0.000 0.199 33 R C 0.317 176.587 176.300 -0.049 0.000 0.920 33 R CA 0.388 56.439 56.100 -0.081 0.000 1.046 33 R CB 0.450 30.720 30.300 -0.050 0.000 0.984 33 R HN 0.587 nan 8.270 nan 0.000 0.493 34 G N 0.963 109.725 108.800 -0.064 0.000 2.384 34 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.668 34 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.668 34 G C -1.293 173.553 174.900 -0.091 0.000 1.280 34 G CA -1.109 43.947 45.100 -0.072 0.000 0.992 34 G HN 0.006 nan 8.290 nan 0.000 0.512 35 K N 0.113 120.449 120.400 -0.107 0.000 2.469 35 K HA 0.157 4.477 4.320 -0.000 0.000 0.274 35 K C 0.978 177.424 176.600 -0.258 0.000 0.983 35 K CA -0.067 56.115 56.287 -0.175 0.000 0.974 35 K CB 0.704 33.144 32.500 -0.101 0.000 0.913 35 K HN 0.581 nan 8.250 nan 0.000 0.493 36 R N 1.243 121.412 120.500 -0.552 0.000 2.543 36 R HA 0.127 4.467 4.340 -0.000 0.000 0.277 36 R C -0.569 175.465 176.300 -0.443 0.000 1.074 36 R CA -0.249 55.465 56.100 -0.642 0.000 1.076 36 R CB 0.743 30.278 30.300 -1.274 0.000 0.993 36 R HN 0.460 nan 8.270 nan 0.000 0.459 37 V N 2.499 122.349 119.914 -0.105 0.000 2.525 37 V HA 0.358 4.478 4.120 -0.000 0.000 0.299 37 V C -1.246 174.963 176.094 0.192 0.000 1.034 37 V CA -0.790 61.590 62.300 0.133 0.000 0.863 37 V CB 1.865 33.795 31.823 0.179 0.000 0.999 37 V HN 0.795 nan 8.190 nan 0.000 0.423 38 D N 5.793 126.385 120.400 0.320 0.000 2.349 38 D HA 0.468 5.108 4.640 -0.000 0.000 0.232 38 D C -0.348 176.033 176.300 0.135 0.000 1.071 38 D CA -0.206 53.925 54.000 0.219 0.000 0.832 38 D CB 1.700 42.658 40.800 0.264 0.000 1.086 38 D HN 0.673 nan 8.370 nan 0.000 0.504 39 L N 2.287 123.520 121.223 0.016 0.000 2.431 39 L HA 0.780 5.120 4.340 -0.000 0.000 0.260 39 L C 1.212 177.909 176.870 -0.288 0.000 1.098 39 L CA -0.448 54.326 54.840 -0.109 0.000 0.800 39 L CB 1.498 43.535 42.059 -0.036 0.000 1.210 39 L HN 0.563 nan 8.230 nan 0.000 0.465 40 G N -1.008 107.495 108.800 -0.495 0.000 2.333 40 G HA2 0.317 4.277 3.960 -0.000 0.000 0.288 40 G HA3 0.317 4.277 3.960 -0.000 0.000 0.288 40 G C -1.708 172.871 174.900 -0.536 0.000 1.286 40 G CA -0.154 44.657 45.100 -0.481 0.000 0.865 40 G HN 0.962 nan 8.290 nan 0.000 0.506 41 c N -0.863 117.595 118.600 -0.238 0.000 2.848 41 c HA 1.137 5.707 4.570 -0.000 0.000 0.317 41 c C 0.364 174.581 174.090 0.211 0.000 1.260 41 c CA 0.437 56.759 56.329 -0.012 0.000 1.656 41 c CB 1.069 43.568 42.510 -0.019 0.000 2.174 41 c HN 2.699 nan 8.230 nan 0.000 0.479 42 A N 0.473 123.436 122.820 0.239 0.000 2.564 42 A HA 0.838 5.158 4.320 -0.000 0.000 0.291 42 A C 0.487 178.152 177.584 0.135 0.000 1.102 42 A CA 0.100 52.264 52.037 0.212 0.000 0.660 42 A CB 0.284 19.440 19.000 0.260 0.000 1.283 42 A HN 2.416 nan 8.150 nan 0.000 0.430 43 A N -0.167 122.720 122.820 0.111 0.000 1.858 43 A HA 0.374 4.694 4.320 -0.000 0.000 0.216 43 A C 1.330 179.049 177.584 0.225 0.000 1.190 43 A CA 2.708 54.844 52.037 0.166 0.000 0.617 43 A CB -0.757 18.317 19.000 0.123 0.000 0.827 43 A HN 2.213 nan 8.150 nan 0.000 0.443 44 T N -5.561 109.057 114.554 0.107 0.000 2.838 44 T HA 0.432 4.782 4.350 -0.000 0.000 0.292 44 T C -0.359 174.349 174.700 0.012 0.000 1.113 44 T CA -0.534 61.602 62.100 0.059 0.000 1.008 44 T CB 0.754 69.628 68.868 0.010 0.000 1.259 44 T HN 0.289 nan 8.240 nan 0.000 0.520 45 c N 3.507 122.106 118.600 -0.001 0.000 2.653 45 c HA 0.508 5.078 4.570 -0.000 0.000 0.421 45 c C -1.507 172.525 174.090 -0.097 0.000 1.334 45 c CA -0.793 55.515 56.329 -0.035 0.000 1.885 45 c CB -0.551 41.955 42.510 -0.008 0.000 2.645 45 c HN 0.763 nan 8.230 nan 0.000 0.601 46 P HA 0.248 nan 4.420 nan 0.000 0.276 46 P C -0.393 176.826 177.300 -0.136 0.000 1.261 46 P CA -0.115 62.855 63.100 -0.217 0.000 0.800 46 P CB 0.201 31.665 31.700 -0.394 0.000 1.066 47 T N -0.150 114.330 114.554 -0.123 0.000 2.856 47 T HA 0.247 4.597 4.350 -0.000 0.000 0.306 47 T C 0.145 174.787 174.700 -0.096 0.000 1.062 47 T CA -0.291 61.754 62.100 -0.092 0.000 1.083 47 T CB 0.129 68.948 68.868 -0.081 0.000 0.984 47 T HN 0.192 nan 8.240 nan 0.000 0.542 48 V N 2.366 122.237 119.914 -0.072 0.000 2.357 48 V HA 0.362 4.482 4.120 -0.000 0.000 0.284 48 V C 0.232 176.287 176.094 -0.065 0.000 1.018 48 V CA -1.115 61.147 62.300 -0.064 0.000 0.841 48 V CB 0.737 32.538 31.823 -0.036 0.000 0.991 48 V HN 0.709 nan 8.190 nan 0.000 0.437 49 K N 1.724 122.071 120.400 -0.089 0.000 2.258 49 K HA 0.328 4.648 4.320 -0.000 0.000 0.264 49 K C 0.424 176.993 176.600 -0.052 0.000 1.007 49 K CA -0.219 56.017 56.287 -0.084 0.000 0.941 49 K CB 0.626 33.045 32.500 -0.134 0.000 0.966 49 K HN 0.648 nan 8.250 nan 0.000 0.480 50 T N 1.196 115.729 114.554 -0.034 0.000 2.752 50 T HA 0.265 4.615 4.350 -0.000 0.000 0.295 50 T C 1.073 175.777 174.700 0.007 0.000 0.923 50 T CA 1.191 63.285 62.100 -0.010 0.000 1.112 50 T CB 0.118 68.982 68.868 -0.007 0.000 0.884 50 T HN 0.807 nan 8.240 nan 0.000 0.525 51 G N 3.773 112.587 108.800 0.023 0.000 2.358 51 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.224 51 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.224 51 G C 0.430 175.377 174.900 0.077 0.000 1.073 51 G CA -0.093 45.037 45.100 0.051 0.000 0.635 51 G HN 0.801 nan 8.290 nan 0.000 0.509 52 V N 2.016 121.959 119.914 0.049 0.000 2.843 52 V HA 0.371 4.491 4.120 -0.000 0.000 0.305 52 V C 0.210 176.351 176.094 0.078 0.000 1.120 52 V CA 1.305 63.642 62.300 0.061 0.000 1.254 52 V CB 1.465 33.246 31.823 -0.070 0.000 0.901 52 V HN 0.507 nan 8.190 nan 0.000 0.503 53 D N 3.866 124.344 120.400 0.130 0.000 2.502 53 D HA 0.542 5.182 4.640 -0.000 0.000 0.249 53 D C -0.796 175.577 176.300 0.121 0.000 1.092 53 D CA -0.341 53.725 54.000 0.110 0.000 0.839 53 D CB 1.663 42.532 40.800 0.115 0.000 1.264 53 D HN 0.320 nan 8.370 nan 0.000 0.511 54 I N 1.865 122.489 120.570 0.090 0.000 2.910 54 I HA 0.491 4.661 4.170 -0.000 0.000 0.310 54 I C -1.177 175.000 176.117 0.100 0.000 1.043 54 I CA -0.433 60.927 61.300 0.100 0.000 1.053 54 I CB 1.911 39.947 38.000 0.060 0.000 1.242 54 I HN 0.356 nan 8.210 nan 0.000 0.452 55 Q N 3.822 123.697 119.800 0.124 0.000 2.567 55 Q HA 0.353 4.693 4.340 -0.000 0.000 0.233 55 Q C -1.757 174.323 176.000 0.133 0.000 0.833 55 Q CA -0.357 55.513 55.803 0.111 0.000 0.844 55 Q CB 1.432 30.233 28.738 0.105 0.000 1.423 55 Q HN 0.747 nan 8.270 nan 0.000 0.442 56 c N 1.672 120.340 118.600 0.112 0.000 2.362 56 c HA 0.902 5.472 4.570 -0.000 0.000 0.363 56 c C 0.324 174.471 174.090 0.095 0.000 1.220 56 c CA -0.157 56.244 56.329 0.120 0.000 2.379 56 c CB 0.012 42.578 42.510 0.092 0.000 2.351 56 c HN 0.998 nan 8.230 nan 0.000 0.582 57 c N 0.253 118.909 118.600 0.093 0.000 3.216 57 c HA 0.696 5.266 4.570 -0.000 0.000 0.346 57 c C 0.004 174.132 174.090 0.064 0.000 1.384 57 c CA -0.531 55.840 56.329 0.071 0.000 1.208 57 c CB 0.731 43.282 42.510 0.068 0.000 1.483 57 c HN 0.721 nan 8.230 nan 0.000 0.453 58 S N -0.981 114.749 115.700 0.049 0.000 2.960 58 S HA 0.230 4.700 4.470 -0.000 0.000 0.256 58 S C 0.067 174.682 174.600 0.024 0.000 1.017 58 S CA 0.085 58.310 58.200 0.041 0.000 1.144 58 S CB 0.481 63.708 63.200 0.045 0.000 1.109 58 S HN 0.962 nan 8.310 nan 0.000 0.638 59 T N 3.515 118.082 114.554 0.022 0.000 2.817 59 T HA 0.135 4.485 4.350 -0.000 0.000 0.293 59 T C -0.279 174.413 174.700 -0.013 0.000 0.964 59 T CA -0.163 61.943 62.100 0.010 0.000 1.085 59 T CB 0.360 69.240 68.868 0.020 0.000 0.921 59 T HN 0.172 nan 8.240 nan 0.000 0.502 60 D N 4.956 125.337 120.400 -0.031 0.000 2.455 60 D HA -0.071 4.569 4.640 -0.000 0.000 0.265 60 D C 0.035 176.273 176.300 -0.105 0.000 1.284 60 D CA 0.543 54.499 54.000 -0.073 0.000 0.944 60 D CB 0.056 40.816 40.800 -0.067 0.000 1.121 60 D HN 0.498 nan 8.370 nan 0.000 0.525 61 N N 1.322 119.914 118.700 -0.179 0.000 2.573 61 N HA -0.174 4.566 4.740 -0.000 0.000 0.275 61 N C 0.421 175.941 175.510 0.017 0.000 1.208 61 N CA 0.474 53.379 53.050 -0.242 0.000 0.688 61 N CB -1.489 36.739 38.487 -0.431 0.000 0.882 61 N HN 0.636 nan 8.380 nan 0.000 0.548 62 c N -1.080 117.557 118.600 0.062 0.000 3.525 62 c HA 0.369 4.939 4.570 -0.000 0.000 0.289 62 c C 1.123 175.295 174.090 0.137 0.000 1.496 62 c CA -0.252 56.136 56.329 0.098 0.000 1.804 62 c CB -0.350 42.196 42.510 0.060 0.000 2.708 62 c HN 0.714 nan 8.230 nan 0.000 0.642 63 N N 0.621 119.444 118.700 0.205 0.000 2.365 63 N HA 0.205 4.945 4.740 -0.000 0.000 0.257 63 N C -2.489 173.152 175.510 0.219 0.000 1.287 63 N CA -0.554 52.609 53.050 0.188 0.000 0.882 63 N CB -0.287 38.288 38.487 0.146 0.000 1.250 63 N HN 0.368 nan 8.380 nan 0.000 0.507 64 P HA 0.070 nan 4.420 nan 0.000 0.280 64 P C -0.191 177.158 177.300 0.083 0.000 1.278 64 P CA -0.357 62.755 63.100 0.021 0.000 0.787 64 P CB 0.540 32.219 31.700 -0.036 0.000 1.163 65 F N 1.466 121.292 119.950 -0.208 0.000 2.504 65 F HA 0.201 4.728 4.527 -0.000 0.000 0.369 65 F C -1.222 174.530 175.800 -0.081 0.000 1.082 65 F CA -1.963 55.958 58.000 -0.131 0.000 1.216 65 F CB -1.008 37.895 39.000 -0.161 0.000 1.108 65 F HN 0.230 nan 8.300 nan 0.000 0.554 66 P HA 0.429 nan 4.420 nan 0.000 0.338 66 P C -1.350 175.697 177.300 -0.421 0.000 1.308 66 P CA -0.402 62.557 63.100 -0.236 0.000 0.753 66 P CB 0.631 32.242 31.700 -0.147 0.000 1.579 67 T N -0.969 113.417 114.554 -0.279 0.000 3.103 67 T HA 0.715 5.064 4.350 -0.000 0.000 0.352 67 T C -0.019 174.578 174.700 -0.172 0.000 1.048 67 T CA -0.334 61.602 62.100 -0.273 0.000 1.175 67 T CB 0.354 69.097 68.868 -0.207 0.000 1.029 67 T HN 0.787 nan 8.240 nan 0.000 0.498 68 R N 0.000 120.400 120.500 -0.166 0.000 0.000 68 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 68 R CA 0.000 56.038 56.100 -0.104 0.000 0.000 68 R CB 0.000 30.256 30.300 -0.074 0.000 0.000 68 R HN 0.000 nan 8.270 nan 0.000 0.000