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 3cwb_1_J DATA FIRST_RESID 4 DATA SEQUENCE ALLRQAYSAL FRRTSTFALT VVLGAVLFER AFDQGADAIF EHLNEGKLWK DATA SEQUENCE HIKHKYEASE E 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.583 177.584 -0.001 0.000 1.274 4 A CA 0.000 52.038 52.037 0.002 0.000 0.836 4 A CB 0.000 19.003 19.000 0.004 0.000 0.831 5 L N 1.807 123.029 121.223 -0.002 0.000 2.046 5 L HA -0.151 4.189 4.340 0.000 0.000 0.208 5 L C 2.295 179.155 176.870 -0.016 0.000 1.077 5 L CA 1.607 56.440 54.840 -0.013 0.000 0.747 5 L CB -0.282 41.774 42.059 -0.006 0.000 0.896 5 L HN 0.905 nan 8.230 nan 0.000 0.432 6 L N -0.780 120.450 121.223 0.011 0.000 1.994 6 L HA -0.253 4.087 4.340 0.000 0.000 0.208 6 L C 2.843 179.739 176.870 0.044 0.000 1.071 6 L CA 1.393 56.256 54.840 0.038 0.000 0.745 6 L CB -0.511 41.583 42.059 0.058 0.000 0.892 6 L HN 0.222 nan 8.230 nan 0.000 0.431 7 R N -0.249 120.273 120.500 0.037 0.000 2.082 7 R HA -0.226 4.114 4.340 0.000 0.000 0.234 7 R C 2.312 178.643 176.300 0.052 0.000 1.136 7 R CA 1.860 57.995 56.100 0.058 0.000 0.935 7 R CB -0.544 29.773 30.300 0.029 0.000 0.842 7 R HN 0.461 nan 8.270 nan 0.000 0.430 8 Q N 0.024 119.825 119.800 0.001 0.000 2.133 8 Q HA -0.218 4.122 4.340 0.000 0.000 0.208 8 Q C 2.211 178.153 176.000 -0.097 0.000 0.991 8 Q CA 1.765 57.548 55.803 -0.033 0.000 0.867 8 Q CB -0.281 28.432 28.738 -0.042 0.000 0.911 8 Q HN 0.411 nan 8.270 nan 0.000 0.417 9 A N 0.549 123.282 122.820 -0.145 0.000 1.851 9 A HA -0.250 4.070 4.320 0.000 0.000 0.216 9 A C 1.938 179.243 177.584 -0.464 0.000 1.195 9 A CA 1.636 53.449 52.037 -0.373 0.000 0.622 9 A CB -1.137 17.630 19.000 -0.389 0.000 0.831 9 A HN 0.547 nan 8.150 nan 0.000 0.444 10 Y N 0.481 120.615 120.300 -0.276 0.000 2.256 10 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 10 Y C 2.855 178.722 175.900 -0.054 0.000 1.155 10 Y CA 1.746 59.793 58.100 -0.089 0.000 1.203 10 Y CB -0.288 38.196 38.460 0.041 0.000 0.980 10 Y HN 0.312 nan 8.280 nan 0.000 0.530 11 S N -0.387 115.302 115.700 -0.019 0.000 2.335 11 S HA -0.078 4.392 4.470 0.000 0.000 0.217 11 S C 2.138 176.657 174.600 -0.135 0.000 1.032 11 S CA 1.106 59.279 58.200 -0.044 0.000 0.985 11 S CB -0.744 62.479 63.200 0.039 0.000 0.896 11 S HN 0.582 nan 8.310 nan 0.000 0.445 12 A N 0.053 122.792 122.820 -0.135 0.000 2.167 12 A HA 0.348 4.668 4.320 0.000 0.000 0.214 12 A C 1.656 179.148 177.584 -0.154 0.000 1.151 12 A CA 0.587 52.549 52.037 -0.125 0.000 0.735 12 A CB -0.182 18.756 19.000 -0.103 0.000 0.802 12 A HN 0.528 nan 8.150 nan 0.000 0.467 13 L N -3.275 117.799 121.223 -0.248 0.000 3.223 13 L HA 0.277 4.617 4.340 0.000 0.000 0.168 13 L C 1.661 178.524 176.870 -0.012 0.000 1.239 13 L CA 0.028 54.741 54.840 -0.212 0.000 0.856 13 L CB -0.713 41.077 42.059 -0.448 0.000 1.415 13 L HN 0.289 nan 8.230 nan 0.000 0.562 14 F N 0.945 120.837 119.950 -0.097 0.000 2.605 14 F HA -0.112 4.415 4.527 -0.000 0.000 0.296 14 F C 2.486 178.208 175.800 -0.129 0.000 1.146 14 F CA 0.306 58.328 58.000 0.038 0.000 1.478 14 F CB -0.293 38.752 39.000 0.075 0.000 1.107 14 F HN 0.178 nan 8.300 nan 0.000 0.600 15 R N 1.084 121.469 120.500 -0.192 0.000 2.024 15 R HA 0.112 4.452 4.340 0.000 0.000 0.216 15 R C 0.841 177.098 176.300 -0.072 0.000 1.259 15 R CA 0.072 55.989 56.100 -0.305 0.000 1.001 15 R CB 0.063 30.088 30.300 -0.459 0.000 0.881 15 R HN -0.025 nan 8.270 nan 0.000 0.459 16 R N 1.748 122.223 120.500 -0.042 0.000 2.457 16 R HA -0.005 4.335 4.340 0.000 0.000 0.335 16 R C 0.560 176.892 176.300 0.053 0.000 1.003 16 R CA 0.191 56.292 56.100 0.002 0.000 1.003 16 R CB 0.640 30.940 30.300 0.000 0.000 0.950 16 R HN 0.440 nan 8.270 nan 0.000 0.428 17 T N 0.642 115.212 114.554 0.027 0.000 2.802 17 T HA -0.220 4.130 4.350 0.000 0.000 0.269 17 T C 1.826 176.569 174.700 0.072 0.000 1.062 17 T CA 2.053 64.165 62.100 0.021 0.000 1.133 17 T CB -0.014 68.829 68.868 -0.041 0.000 0.852 17 T HN 0.624 nan 8.240 nan 0.000 0.485 18 S N 1.672 117.405 115.700 0.055 0.000 2.371 18 S HA -0.117 4.353 4.470 0.000 0.000 0.224 18 S C 2.375 177.021 174.600 0.076 0.000 1.029 18 S CA 1.384 59.616 58.200 0.054 0.000 0.978 18 S CB -0.951 62.267 63.200 0.029 0.000 0.833 18 S HN 0.765 nan 8.310 nan 0.000 0.466 19 T N -1.056 113.545 114.554 0.079 0.000 3.054 19 T HA 0.137 4.487 4.350 0.000 0.000 0.259 19 T C 1.404 176.174 174.700 0.117 0.000 1.092 19 T CA 0.164 62.305 62.100 0.067 0.000 1.121 19 T CB -0.625 68.258 68.868 0.025 0.000 0.912 19 T HN 0.248 nan 8.240 nan 0.000 0.489 20 F N 3.041 123.008 119.950 0.029 0.000 2.046 20 F HA 0.095 4.622 4.527 0.000 0.000 0.297 20 F C 2.614 178.441 175.800 0.045 0.000 1.123 20 F CA 1.256 59.300 58.000 0.072 0.000 1.199 20 F CB -1.052 37.976 39.000 0.046 0.000 0.972 20 F HN 0.260 nan 8.300 nan 0.000 0.474 21 A N 0.757 123.826 122.820 0.415 0.000 1.859 21 A HA -0.261 4.059 4.320 0.000 0.000 0.217 21 A C 2.144 179.787 177.584 0.098 0.000 1.198 21 A CA 1.991 54.180 52.037 0.253 0.000 0.629 21 A CB -1.624 17.476 19.000 0.167 0.000 0.830 21 A HN 0.572 nan 8.150 nan 0.000 0.446 22 L N -0.092 121.175 121.223 0.073 0.000 2.283 22 L HA -0.186 4.154 4.340 0.000 0.000 0.217 22 L C 2.217 179.090 176.870 0.005 0.000 1.104 22 L CA 2.792 57.652 54.840 0.033 0.000 0.772 22 L CB -0.854 41.221 42.059 0.027 0.000 0.899 22 L HN 0.438 nan 8.230 nan 0.000 0.439 23 T N -1.774 112.767 114.554 -0.022 0.000 2.814 23 T HA -0.065 4.285 4.350 0.000 0.000 0.254 23 T C 1.898 176.555 174.700 -0.073 0.000 1.037 23 T CA 1.262 63.325 62.100 -0.062 0.000 1.143 23 T CB -0.304 68.500 68.868 -0.108 0.000 0.866 23 T HN 0.168 nan 8.240 nan 0.000 0.431 24 V N 1.839 121.686 119.914 -0.111 0.000 2.453 24 V HA -0.182 3.938 4.120 0.000 0.000 0.252 24 V C 2.554 178.634 176.094 -0.024 0.000 1.068 24 V CA 1.372 63.622 62.300 -0.085 0.000 1.070 24 V CB -0.944 30.857 31.823 -0.037 0.000 0.664 24 V HN 0.290 nan 8.190 nan 0.000 0.461 25 V N -0.599 119.315 119.914 -0.001 0.000 2.221 25 V HA -0.212 3.908 4.120 0.000 0.000 0.240 25 V C 2.270 178.374 176.094 0.017 0.000 1.041 25 V CA 2.101 64.410 62.300 0.015 0.000 0.991 25 V CB -0.610 31.226 31.823 0.021 0.000 0.634 25 V HN 0.477 nan 8.190 nan 0.000 0.450 26 L N 0.786 122.016 121.223 0.012 0.000 2.187 26 L HA -0.063 4.277 4.340 0.000 0.000 0.213 26 L C 2.139 179.022 176.870 0.023 0.000 1.100 26 L CA 2.169 57.019 54.840 0.016 0.000 0.765 26 L CB -1.019 41.044 42.059 0.008 0.000 0.904 26 L HN 0.338 nan 8.230 nan 0.000 0.437 27 G N -1.314 107.493 108.800 0.011 0.000 2.556 27 G HA2 -0.239 3.721 3.960 0.000 0.000 0.215 27 G HA3 -0.239 3.721 3.960 0.000 0.000 0.215 27 G C 1.630 176.566 174.900 0.061 0.000 1.258 27 G CA 0.905 46.016 45.100 0.019 0.000 0.811 27 G HN 0.567 nan 8.290 nan 0.000 0.557 28 A N 0.043 122.889 122.820 0.043 0.000 1.909 28 A HA -0.176 4.144 4.320 0.000 0.000 0.221 28 A C 2.624 180.304 177.584 0.159 0.000 1.223 28 A CA 2.732 54.828 52.037 0.099 0.000 0.658 28 A CB -1.160 17.871 19.000 0.052 0.000 0.831 28 A HN 0.459 nan 8.150 nan 0.000 0.462 29 V N -0.170 119.801 119.914 0.095 0.000 2.236 29 V HA -0.384 3.736 4.120 0.000 0.000 0.255 29 V C 2.607 178.755 176.094 0.089 0.000 1.068 29 V CA 2.511 64.859 62.300 0.080 0.000 1.044 29 V CB -0.890 30.964 31.823 0.052 0.000 0.653 29 V HN 0.621 nan 8.190 nan 0.000 0.448 30 L N -1.540 119.737 121.223 0.091 0.000 1.989 30 L HA -0.222 4.118 4.340 0.000 0.000 0.211 30 L C 2.357 179.294 176.870 0.112 0.000 1.071 30 L CA 2.126 57.017 54.840 0.085 0.000 0.749 30 L CB -0.748 41.361 42.059 0.083 0.000 0.890 30 L HN 0.368 nan 8.230 nan 0.000 0.431 31 F N 0.947 120.911 119.950 0.023 0.000 2.063 31 F HA -0.315 4.212 4.527 0.000 0.000 0.298 31 F C 2.540 178.388 175.800 0.079 0.000 1.109 31 F CA 2.201 60.219 58.000 0.030 0.000 1.212 31 F CB -0.360 38.627 39.000 -0.021 0.000 0.973 31 F HN 0.162 nan 8.300 nan 0.000 0.480 32 E N 0.268 120.500 120.200 0.052 0.000 2.002 32 E HA -0.336 4.014 4.350 0.000 0.000 0.205 32 E C 2.528 179.096 176.600 -0.054 0.000 1.020 32 E CA 1.507 57.903 56.400 -0.007 0.000 0.856 32 E CB -0.534 29.216 29.700 0.084 0.000 0.788 32 E HN 0.356 nan 8.360 nan 0.000 0.477 33 R N -0.119 120.376 120.500 -0.008 0.000 2.224 33 R HA -0.328 4.012 4.340 0.000 0.000 0.251 33 R C 2.249 178.524 176.300 -0.042 0.000 1.123 33 R CA 2.319 58.411 56.100 -0.013 0.000 0.944 33 R CB -0.573 29.732 30.300 0.007 0.000 0.910 33 R HN 0.358 nan 8.270 nan 0.000 0.440 34 A N -0.077 122.708 122.820 -0.059 0.000 1.841 34 A HA -0.175 4.145 4.320 0.000 0.000 0.214 34 A C 1.977 179.500 177.584 -0.100 0.000 1.195 34 A CA 1.309 53.307 52.037 -0.066 0.000 0.611 34 A CB -0.896 18.080 19.000 -0.041 0.000 0.835 34 A HN 0.489 nan 8.150 nan 0.000 0.443 35 F N 1.689 121.373 119.950 -0.443 0.000 2.043 35 F HA -0.288 4.239 4.527 0.000 0.000 0.297 35 F C 1.990 177.645 175.800 -0.240 0.000 1.118 35 F CA 2.308 60.027 58.000 -0.468 0.000 1.202 35 F CB -0.560 37.918 39.000 -0.870 0.000 0.965 35 F HN 0.315 nan 8.300 nan 0.000 0.482 36 D N 0.015 120.301 120.400 -0.190 0.000 2.154 36 D HA -0.279 4.361 4.640 0.000 0.000 0.190 36 D C 2.259 178.431 176.300 -0.213 0.000 1.003 36 D CA 1.963 55.831 54.000 -0.219 0.000 0.849 36 D CB -0.731 40.019 40.800 -0.085 0.000 0.942 36 D HN 0.512 nan 8.370 nan 0.000 0.446 37 Q N 0.092 119.810 119.800 -0.137 0.000 2.014 37 Q HA -0.155 4.185 4.340 0.000 0.000 0.207 37 Q C 2.333 178.264 176.000 -0.115 0.000 0.993 37 Q CA 1.745 57.491 55.803 -0.094 0.000 0.850 37 Q CB -0.528 28.175 28.738 -0.058 0.000 0.916 37 Q HN 0.343 nan 8.270 nan 0.000 0.417 38 G N 0.539 109.249 108.800 -0.151 0.000 2.587 38 G HA2 -0.336 3.624 3.960 0.000 0.000 0.217 38 G HA3 -0.336 3.624 3.960 0.000 0.000 0.217 38 G C 1.474 176.266 174.900 -0.180 0.000 1.240 38 G CA 1.420 46.433 45.100 -0.145 0.000 0.794 38 G HN 0.491 nan 8.290 nan 0.000 0.580 39 A N 0.883 123.488 122.820 -0.357 0.000 1.903 39 A HA -0.188 4.132 4.320 0.000 0.000 0.219 39 A C 2.131 179.640 177.584 -0.125 0.000 1.191 39 A CA 2.437 54.283 52.037 -0.318 0.000 0.638 39 A CB -0.740 17.912 19.000 -0.581 0.000 0.823 39 A HN 0.358 nan 8.150 nan 0.000 0.451 40 D N -0.193 120.131 120.400 -0.126 0.000 2.106 40 D HA -0.132 4.508 4.640 0.000 0.000 0.191 40 D C 2.299 178.646 176.300 0.079 0.000 0.997 40 D CA 1.802 55.800 54.000 -0.004 0.000 0.834 40 D CB -0.531 40.255 40.800 -0.024 0.000 0.956 40 D HN 0.452 nan 8.370 nan 0.000 0.448 41 A N 0.909 123.745 122.820 0.027 0.000 1.877 41 A HA -0.133 4.187 4.320 0.000 0.000 0.216 41 A C 2.424 180.058 177.584 0.083 0.000 1.186 41 A CA 0.963 53.035 52.037 0.058 0.000 0.620 41 A CB -0.781 18.233 19.000 0.022 0.000 0.822 41 A HN 0.230 nan 8.150 nan 0.000 0.443 42 I N -1.899 118.691 120.570 0.033 0.000 2.423 42 I HA -0.234 3.936 4.170 0.000 0.000 0.254 42 I C 2.301 178.496 176.117 0.131 0.000 1.151 42 I CA 1.385 62.700 61.300 0.026 0.000 1.421 42 I CB -0.314 37.684 38.000 -0.003 0.000 1.079 42 I HN 0.438 nan 8.210 nan 0.000 0.431 43 F N 1.873 121.822 119.950 -0.002 0.000 2.123 43 F HA -0.069 4.458 4.527 0.000 0.000 0.289 43 F C 2.446 178.280 175.800 0.057 0.000 1.099 43 F CA 1.299 59.308 58.000 0.016 0.000 1.234 43 F CB -0.303 38.684 39.000 -0.021 0.000 1.034 43 F HN -0.049 nan 8.300 nan 0.000 0.479 44 E N -0.905 119.351 120.200 0.093 0.000 2.273 44 E HA -0.289 4.061 4.350 0.000 0.000 0.198 44 E C 1.996 178.631 176.600 0.057 0.000 1.002 44 E CA 1.147 57.552 56.400 0.009 0.000 0.828 44 E CB -0.536 29.232 29.700 0.114 0.000 0.747 44 E HN 0.551 nan 8.360 nan 0.000 0.491 45 H N 0.865 119.921 119.070 -0.023 0.000 2.384 45 H HA 0.054 4.610 4.556 0.000 0.000 0.300 45 H C 2.023 177.316 175.328 -0.058 0.000 1.057 45 H CA 0.709 56.747 56.048 -0.018 0.000 1.370 45 H CB -0.026 29.733 29.762 -0.006 0.000 1.417 45 H HN 0.143 nan 8.280 nan 0.000 0.527 46 L N 0.778 122.080 121.223 0.132 0.000 2.456 46 L HA -0.073 4.267 4.340 0.000 0.000 0.224 46 L C 0.371 177.175 176.870 -0.110 0.000 1.148 46 L CA 0.624 55.488 54.840 0.040 0.000 0.825 46 L CB 0.023 42.085 42.059 0.005 0.000 0.937 46 L HN 0.198 nan 8.230 nan 0.000 0.450 47 N N -0.034 118.544 118.700 -0.205 0.000 2.598 47 N HA 0.095 4.835 4.740 0.000 0.000 0.309 47 N C -0.492 174.990 175.510 -0.047 0.000 1.645 47 N CA -0.077 52.851 53.050 -0.204 0.000 0.936 47 N CB 0.566 38.799 38.487 -0.424 0.000 1.323 47 N HN 0.117 nan 8.380 nan 0.000 0.497 48 E N -0.083 120.103 120.200 -0.023 0.000 2.413 48 E HA 0.105 4.455 4.350 0.000 0.000 0.263 48 E C 1.090 177.737 176.600 0.078 0.000 1.015 48 E CA 0.354 56.769 56.400 0.024 0.000 0.916 48 E CB 0.706 30.300 29.700 -0.177 0.000 0.947 48 E HN 0.562 nan 8.360 nan 0.000 0.440 49 G N 3.345 112.274 108.800 0.215 0.000 2.180 49 G HA2 -0.368 3.592 3.960 0.000 0.000 0.263 49 G HA3 -0.368 3.592 3.960 0.000 0.000 0.263 49 G C 0.794 175.788 174.900 0.155 0.000 0.989 49 G CA 1.137 46.331 45.100 0.156 0.000 0.692 49 G HN 0.528 nan 8.290 nan 0.000 0.526 50 K N -1.080 119.412 120.400 0.153 0.000 2.412 50 K HA 0.399 4.719 4.320 0.000 0.000 0.202 50 K C 0.970 177.563 176.600 -0.012 0.000 1.102 50 K CA -0.223 56.087 56.287 0.038 0.000 1.027 50 K CB 0.619 33.117 32.500 -0.004 0.000 0.931 50 K HN 0.353 nan 8.250 nan 0.000 0.557 51 L N 1.133 122.272 121.223 -0.140 0.000 2.357 51 L HA 0.156 4.496 4.340 0.000 0.000 0.273 51 L C 1.146 177.967 176.870 -0.081 0.000 1.080 51 L CA -0.593 54.133 54.840 -0.190 0.000 0.803 51 L CB 0.772 42.562 42.059 -0.448 0.000 1.174 51 L HN 0.321 nan 8.230 nan 0.000 0.443 52 W N 3.021 124.235 121.300 -0.144 0.000 2.341 52 W HA -0.220 4.440 4.660 0.000 0.000 0.283 52 W C 1.803 178.263 176.519 -0.099 0.000 1.215 52 W CA 1.361 58.642 57.345 -0.107 0.000 1.211 52 W CB 0.220 29.625 29.460 -0.091 0.000 1.131 52 W HN 0.726 nan 8.180 nan 0.000 0.552 53 K N -0.378 119.943 120.400 -0.131 0.000 2.280 53 K HA -0.208 4.112 4.320 0.000 0.000 0.202 53 K C 1.556 178.067 176.600 -0.148 0.000 1.047 53 K CA 1.600 57.777 56.287 -0.183 0.000 0.942 53 K CB -0.330 32.109 32.500 -0.101 0.000 0.739 53 K HN 0.397 nan 8.250 nan 0.000 0.457 54 H N -1.145 117.797 119.070 -0.213 0.000 2.451 54 H HA 0.056 4.612 4.556 0.000 0.000 0.294 54 H C 1.732 176.811 175.328 -0.415 0.000 1.028 54 H CA 0.203 56.112 56.048 -0.231 0.000 1.349 54 H CB 0.491 30.171 29.762 -0.137 0.000 1.444 54 H HN 0.066 nan 8.280 nan 0.000 0.538 55 I N 1.417 121.815 120.570 -0.287 0.000 2.500 55 I HA -0.165 4.005 4.170 0.000 0.000 0.252 55 I C 2.224 177.953 176.117 -0.647 0.000 1.142 55 I CA 0.872 61.952 61.300 -0.368 0.000 1.451 55 I CB -0.731 37.195 38.000 -0.123 0.000 1.093 55 I HN 0.180 nan 8.210 nan 0.000 0.430 56 K N 1.151 120.960 120.400 -0.986 0.000 2.137 56 K HA -0.313 4.007 4.320 0.000 0.000 0.216 56 K C 2.046 178.394 176.600 -0.420 0.000 1.052 56 K CA 2.660 58.313 56.287 -1.055 0.000 0.939 56 K CB -0.342 31.666 32.500 -0.818 0.000 0.724 56 K HN 0.571 nan 8.250 nan 0.000 0.465 57 H N -0.783 118.175 119.070 -0.187 0.000 2.545 57 H HA 0.054 4.610 4.556 0.000 0.000 0.282 57 H C 1.021 176.312 175.328 -0.062 0.000 1.020 57 H CA 1.077 57.071 56.048 -0.090 0.000 1.243 57 H CB -0.113 29.601 29.762 -0.080 0.000 1.377 57 H HN 0.191 nan 8.280 nan 0.000 0.581 58 K N -0.373 120.110 120.400 0.139 0.000 2.525 58 K HA -0.006 4.314 4.320 0.000 0.000 0.192 58 K C 0.013 176.356 176.600 -0.429 0.000 1.029 58 K CA 0.696 56.918 56.287 -0.108 0.000 1.029 58 K CB 0.218 32.529 32.500 -0.316 0.000 0.814 58 K HN 0.439 nan 8.250 nan 0.000 0.503 59 Y N -1.095 119.212 120.300 0.012 0.000 2.449 59 Y HA 0.135 4.685 4.550 0.000 0.000 0.278 59 Y C 0.207 176.139 175.900 0.054 0.000 1.066 59 Y CA -0.876 57.256 58.100 0.052 0.000 1.166 59 Y CB 0.167 38.694 38.460 0.112 0.000 1.346 59 Y HN -0.134 nan 8.280 nan 0.000 0.562 60 E N 2.390 122.709 120.200 0.199 0.000 1.896 60 E HA 0.396 4.746 4.350 0.000 0.000 0.276 60 E C 0.901 177.553 176.600 0.087 0.000 1.171 60 E CA 0.840 57.317 56.400 0.129 0.000 1.118 60 E CB -0.670 29.075 29.700 0.075 0.000 1.077 60 E HN 0.388 nan 8.360 nan 0.000 0.452 61 A N 2.188 125.058 122.820 0.084 0.000 3.168 61 A HA -0.245 4.075 4.320 0.000 0.000 0.249 61 A C 1.654 179.258 177.584 0.032 0.000 1.280 61 A CA 1.201 53.270 52.037 0.053 0.000 1.128 61 A CB -2.063 16.962 19.000 0.043 0.000 1.160 61 A HN 0.499 nan 8.150 nan 0.000 0.900 62 S N -0.632 115.085 115.700 0.029 0.000 2.384 62 S HA 0.120 4.590 4.470 0.000 0.000 0.217 62 S C 0.736 175.331 174.600 -0.008 0.000 1.041 62 S CA 0.907 59.106 58.200 -0.002 0.000 0.948 62 S CB 0.025 63.211 63.200 -0.023 0.000 0.872 62 S HN 0.753 nan 8.310 nan 0.000 0.512 63 E N 1.281 121.477 120.200 -0.006 0.000 2.266 63 E HA 0.403 4.753 4.350 0.000 0.000 0.277 63 E C -0.307 176.305 176.600 0.019 0.000 1.018 63 E CA -0.252 56.145 56.400 -0.005 0.000 0.840 63 E CB 0.755 30.442 29.700 -0.023 0.000 1.082 63 E HN 0.230 nan 8.360 nan 0.000 0.395 64 E N 0.000 120.209 120.200 0.014 0.000 2.725 64 E HA 0.000 4.350 4.350 0.000 0.000 0.291 64 E CA 0.000 56.412 56.400 0.021 0.000 0.976 64 E CB 0.000 29.718 29.700 0.029 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440