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 1sqx_1_J DATA FIRST_RESID 2 DATA SEQUENCE APTLTARLYS LLFRRTSTFA LTIVVGALFF ERAFDQGADA IYEHINEGKL DATA SEQUENCE WKHIKHKYEN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.014 0.000 1.274 2 A CA 0.000 52.048 52.037 0.019 0.000 0.836 2 A CB 0.000 19.009 19.000 0.016 0.000 0.831 3 P HA 0.033 nan 4.420 nan 0.000 0.220 3 P C 0.941 178.247 177.300 0.010 0.000 1.148 3 P CA 1.801 64.906 63.100 0.008 0.000 0.803 3 P CB -0.189 31.515 31.700 0.007 0.000 0.782 4 T N -1.154 113.409 114.554 0.015 0.000 2.900 4 T HA 0.071 4.421 4.350 -0.000 0.000 0.307 4 T C 1.067 175.780 174.700 0.022 0.000 1.065 4 T CA -0.293 61.818 62.100 0.018 0.000 1.105 4 T CB 0.345 69.225 68.868 0.020 0.000 0.979 4 T HN -0.150 nan 8.240 nan 0.000 0.544 5 L N 3.230 124.467 121.223 0.022 0.000 2.202 5 L HA 0.091 4.431 4.340 -0.000 0.000 0.205 5 L C 2.936 179.823 176.870 0.029 0.000 1.083 5 L CA 1.463 56.313 54.840 0.017 0.000 0.790 5 L CB -0.392 41.675 42.059 0.013 0.000 0.942 5 L HN 0.995 nan 8.230 nan 0.000 0.452 6 T N -2.448 112.140 114.554 0.056 0.000 2.759 6 T HA -0.213 4.137 4.350 -0.000 0.000 0.269 6 T C 1.854 176.630 174.700 0.125 0.000 1.042 6 T CA 1.055 63.216 62.100 0.102 0.000 1.140 6 T CB -0.669 68.261 68.868 0.103 0.000 0.864 6 T HN 0.331 nan 8.240 nan 0.000 0.455 7 A N 2.083 124.959 122.820 0.093 0.000 1.858 7 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 7 A C 2.609 180.257 177.584 0.107 0.000 1.190 7 A CA 1.300 53.408 52.037 0.119 0.000 0.617 7 A CB -0.607 18.438 19.000 0.075 0.000 0.827 7 A HN 0.378 nan 8.150 nan 0.000 0.443 8 R N -0.910 119.611 120.500 0.035 0.000 2.115 8 R HA 0.008 4.348 4.340 -0.000 0.000 0.230 8 R C 2.115 178.364 176.300 -0.085 0.000 1.111 8 R CA 0.978 57.067 56.100 -0.017 0.000 0.976 8 R CB -0.576 29.708 30.300 -0.027 0.000 0.870 8 R HN 0.567 nan 8.270 nan 0.000 0.445 9 L N -0.367 120.792 121.223 -0.106 0.000 2.042 9 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 9 L C 2.388 178.977 176.870 -0.469 0.000 1.076 9 L CA 1.469 56.114 54.840 -0.324 0.000 0.749 9 L CB -0.442 41.455 42.059 -0.270 0.000 0.893 9 L HN 0.168 nan 8.230 nan 0.000 0.432 10 Y N -0.798 119.396 120.300 -0.177 0.000 2.184 10 Y HA -0.249 4.301 4.550 0.000 0.000 0.290 10 Y C 2.890 178.788 175.900 -0.004 0.000 1.129 10 Y CA 1.656 59.778 58.100 0.036 0.000 1.144 10 Y CB -0.394 38.161 38.460 0.159 0.000 0.995 10 Y HN 0.117 nan 8.280 nan 0.000 0.513 11 S N -0.298 115.306 115.700 -0.161 0.000 2.356 11 S HA -0.130 4.340 4.470 -0.000 0.000 0.223 11 S C 1.896 176.369 174.600 -0.212 0.000 1.032 11 S CA 1.547 59.625 58.200 -0.204 0.000 1.005 11 S CB -0.463 62.708 63.200 -0.049 0.000 0.867 11 S HN 0.426 nan 8.310 nan 0.000 0.449 12 L N 0.131 121.244 121.223 -0.184 0.000 2.249 12 L HA 0.303 4.643 4.340 -0.000 0.000 0.207 12 L C 1.846 178.619 176.870 -0.162 0.000 1.090 12 L CA 1.254 56.001 54.840 -0.154 0.000 0.802 12 L CB -0.738 41.240 42.059 -0.133 0.000 0.947 12 L HN 0.397 nan 8.230 nan 0.000 0.453 13 L N -3.642 117.441 121.223 -0.233 0.000 2.806 13 L HA 0.081 4.421 4.340 -0.000 0.000 0.242 13 L C 1.828 178.755 176.870 0.094 0.000 1.068 13 L CA -0.029 54.712 54.840 -0.165 0.000 0.923 13 L CB 0.078 41.949 42.059 -0.313 0.000 1.364 13 L HN -0.040 nan 8.230 nan 0.000 0.511 14 F N -0.003 119.965 119.950 0.030 0.000 2.505 14 F HA 0.186 4.713 4.527 -0.000 0.000 0.289 14 F C 2.513 178.241 175.800 -0.120 0.000 1.101 14 F CA 0.162 58.246 58.000 0.140 0.000 1.446 14 F CB -0.595 38.590 39.000 0.308 0.000 1.123 14 F HN -0.115 nan 8.300 nan 0.000 0.564 15 R N 0.776 121.097 120.500 -0.299 0.000 2.096 15 R HA -0.117 4.223 4.340 -0.000 0.000 0.240 15 R C 0.438 176.674 176.300 -0.106 0.000 1.139 15 R CA 1.220 57.077 56.100 -0.405 0.000 0.952 15 R CB -0.008 29.953 30.300 -0.565 0.000 0.854 15 R HN 0.145 nan 8.270 nan 0.000 0.436 16 R N -0.327 120.146 120.500 -0.046 0.000 2.297 16 R HA 0.126 4.466 4.340 -0.000 0.000 0.308 16 R C 1.016 177.370 176.300 0.090 0.000 1.029 16 R CA -0.209 55.898 56.100 0.013 0.000 0.929 16 R CB 1.375 31.683 30.300 0.012 0.000 1.046 16 R HN 0.082 nan 8.270 nan 0.000 0.461 17 T N 0.144 114.743 114.554 0.075 0.000 2.821 17 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 17 T C 1.963 176.783 174.700 0.199 0.000 1.046 17 T CA 1.820 64.004 62.100 0.141 0.000 1.139 17 T CB -0.082 68.831 68.868 0.074 0.000 0.871 17 T HN 0.715 nan 8.240 nan 0.000 0.454 18 S N 1.903 117.676 115.700 0.121 0.000 2.356 18 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 18 S C 2.196 176.861 174.600 0.109 0.000 1.032 18 S CA 1.596 59.855 58.200 0.098 0.000 1.005 18 S CB -1.330 61.905 63.200 0.059 0.000 0.867 18 S HN 0.490 nan 8.310 nan 0.000 0.449 19 T N 1.797 116.418 114.554 0.112 0.000 2.720 19 T HA -0.037 4.313 4.350 -0.000 0.000 0.268 19 T C 1.339 176.157 174.700 0.196 0.000 1.037 19 T CA 1.409 63.576 62.100 0.112 0.000 1.144 19 T CB -0.709 68.202 68.868 0.071 0.000 0.864 19 T HN 0.401 nan 8.240 nan 0.000 0.444 20 F N 2.350 122.366 119.950 0.109 0.000 2.120 20 F HA -0.101 4.426 4.527 0.000 0.000 0.300 20 F C 2.469 178.334 175.800 0.108 0.000 1.095 20 F CA 1.083 59.186 58.000 0.171 0.000 1.249 20 F CB -0.673 38.404 39.000 0.128 0.000 0.995 20 F HN 0.159 nan 8.300 nan 0.000 0.480 21 A N -0.082 122.803 122.820 0.107 0.000 1.897 21 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 21 A C 2.112 179.677 177.584 -0.031 0.000 1.181 21 A CA 1.475 53.501 52.037 -0.018 0.000 0.620 21 A CB -1.223 17.811 19.000 0.057 0.000 0.821 21 A HN 0.470 nan 8.150 nan 0.000 0.443 22 L N -0.555 120.680 121.223 0.021 0.000 2.042 22 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 22 L C 2.610 179.487 176.870 0.011 0.000 1.076 22 L CA 2.618 57.470 54.840 0.021 0.000 0.749 22 L CB -0.684 41.395 42.059 0.034 0.000 0.893 22 L HN 0.394 nan 8.230 nan 0.000 0.432 23 T N -1.328 113.232 114.554 0.011 0.000 2.915 23 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 23 T C 1.877 176.561 174.700 -0.028 0.000 1.071 23 T CA 1.486 63.593 62.100 0.012 0.000 1.132 23 T CB -0.297 68.608 68.868 0.062 0.000 0.878 23 T HN 0.349 nan 8.240 nan 0.000 0.479 24 I N 0.374 120.869 120.570 -0.126 0.000 2.233 24 I HA -0.098 4.072 4.170 -0.000 0.000 0.243 24 I C 2.424 178.504 176.117 -0.061 0.000 1.093 24 I CA 0.851 62.055 61.300 -0.160 0.000 1.380 24 I CB -0.117 37.696 38.000 -0.312 0.000 1.067 24 I HN 0.124 nan 8.210 nan 0.000 0.413 25 V N -0.058 119.837 119.914 -0.032 0.000 2.323 25 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 25 V C 2.397 178.528 176.094 0.061 0.000 1.041 25 V CA 1.298 63.603 62.300 0.009 0.000 1.025 25 V CB -0.416 31.412 31.823 0.009 0.000 0.656 25 V HN 0.212 nan 8.190 nan 0.000 0.451 26 V N 1.291 121.255 119.914 0.083 0.000 2.332 26 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 26 V C 2.669 178.909 176.094 0.243 0.000 1.055 26 V CA 2.305 64.708 62.300 0.171 0.000 1.038 26 V CB -1.452 30.448 31.823 0.127 0.000 0.651 26 V HN 0.623 nan 8.190 nan 0.000 0.450 27 G N -0.644 108.236 108.800 0.133 0.000 2.442 27 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 27 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 27 G C 1.698 176.709 174.900 0.184 0.000 1.141 27 G CA 1.041 46.222 45.100 0.135 0.000 0.763 27 G HN 0.629 nan 8.290 nan 0.000 0.554 28 A N 0.052 122.949 122.820 0.127 0.000 1.930 28 A HA 0.241 4.561 4.320 -0.000 0.000 0.215 28 A C 2.296 179.984 177.584 0.174 0.000 1.176 28 A CA 1.288 53.405 52.037 0.133 0.000 0.632 28 A CB -0.315 18.715 19.000 0.050 0.000 0.819 28 A HN 0.355 nan 8.150 nan 0.000 0.445 29 L N -1.339 119.965 121.223 0.135 0.000 1.970 29 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 29 L C 2.202 179.066 176.870 -0.009 0.000 1.071 29 L CA 2.092 56.948 54.840 0.027 0.000 0.751 29 L CB -0.557 41.479 42.059 -0.039 0.000 0.889 29 L HN 0.386 nan 8.230 nan 0.000 0.432 30 F N -2.007 117.996 119.950 0.089 0.000 2.325 30 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 30 F C 2.113 177.988 175.800 0.125 0.000 1.090 30 F CA 1.168 59.220 58.000 0.087 0.000 1.392 30 F CB -0.473 38.574 39.000 0.077 0.000 1.053 30 F HN 0.118 nan 8.300 nan 0.000 0.521 31 F N 1.083 121.149 119.950 0.193 0.000 2.146 31 F HA -0.145 4.382 4.527 0.000 0.000 0.298 31 F C 2.454 178.334 175.800 0.132 0.000 1.096 31 F CA 1.699 59.779 58.000 0.134 0.000 1.275 31 F CB -0.490 38.550 39.000 0.067 0.000 1.008 31 F HN -0.024 nan 8.300 nan 0.000 0.480 32 E N -0.047 120.232 120.200 0.131 0.000 2.085 32 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 32 E C 2.367 178.953 176.600 -0.023 0.000 0.994 32 E CA 1.240 57.669 56.400 0.048 0.000 0.801 32 E CB -0.124 29.623 29.700 0.078 0.000 0.743 32 E HN 0.279 nan 8.360 nan 0.000 0.453 33 R N 0.382 120.861 120.500 -0.036 0.000 2.070 33 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 33 R C 2.106 178.372 176.300 -0.057 0.000 1.138 33 R CA 1.873 57.941 56.100 -0.053 0.000 0.936 33 R CB -0.624 29.630 30.300 -0.076 0.000 0.839 33 R HN 0.182 nan 8.270 nan 0.000 0.429 34 A N -0.700 122.089 122.820 -0.052 0.000 1.969 34 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 34 A C 2.095 179.602 177.584 -0.129 0.000 1.169 34 A CA 1.202 53.207 52.037 -0.055 0.000 0.635 34 A CB -0.716 18.292 19.000 0.013 0.000 0.810 34 A HN 0.511 nan 8.150 nan 0.000 0.445 35 F N 0.866 120.540 119.950 -0.460 0.000 2.149 35 F HA -0.067 4.460 4.527 -0.000 0.000 0.294 35 F C 1.715 177.369 175.800 -0.243 0.000 1.095 35 F CA 1.762 59.472 58.000 -0.483 0.000 1.276 35 F CB -0.066 38.369 39.000 -0.941 0.000 1.023 35 F HN 0.184 nan 8.300 nan 0.000 0.480 36 D N 0.079 120.380 120.400 -0.166 0.000 2.178 36 D HA -0.207 4.433 4.640 -0.000 0.000 0.201 36 D C 2.145 178.339 176.300 -0.176 0.000 0.980 36 D CA 1.090 54.983 54.000 -0.177 0.000 0.842 36 D CB -0.438 40.329 40.800 -0.054 0.000 0.948 36 D HN 0.456 nan 8.370 nan 0.000 0.472 37 Q N 0.142 119.861 119.800 -0.135 0.000 2.030 37 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 37 Q C 2.102 178.026 176.000 -0.126 0.000 0.986 37 Q CA 2.010 57.752 55.803 -0.101 0.000 0.843 37 Q CB -0.312 28.386 28.738 -0.066 0.000 0.904 37 Q HN 0.288 nan 8.270 nan 0.000 0.420 38 G N -0.106 108.586 108.800 -0.180 0.000 2.414 38 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 38 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 38 G C 1.440 176.204 174.900 -0.226 0.000 1.188 38 G CA 0.778 45.770 45.100 -0.179 0.000 0.783 38 G HN 0.495 nan 8.290 nan 0.000 0.537 39 A N 0.856 123.417 122.820 -0.431 0.000 1.972 39 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 39 A C 2.067 179.539 177.584 -0.186 0.000 1.169 39 A CA 2.126 53.907 52.037 -0.425 0.000 0.635 39 A CB -0.341 18.149 19.000 -0.851 0.000 0.810 39 A HN 0.286 nan 8.150 nan 0.000 0.446 40 D N 0.182 120.491 120.400 -0.152 0.000 2.097 40 D HA -0.019 4.621 4.640 -0.000 0.000 0.197 40 D C 2.251 178.589 176.300 0.064 0.000 0.984 40 D CA 1.584 55.572 54.000 -0.019 0.000 0.826 40 D CB -0.513 40.267 40.800 -0.033 0.000 0.973 40 D HN 0.395 nan 8.370 nan 0.000 0.460 41 A N 0.910 123.736 122.820 0.010 0.000 1.972 41 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 41 A C 2.109 179.731 177.584 0.064 0.000 1.169 41 A CA 0.869 52.927 52.037 0.034 0.000 0.635 41 A CB -0.448 18.545 19.000 -0.012 0.000 0.810 41 A HN 0.128 nan 8.150 nan 0.000 0.446 42 I N -1.855 118.741 120.570 0.044 0.000 2.233 42 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 42 I C 2.355 178.555 176.117 0.139 0.000 1.093 42 I CA 1.355 62.701 61.300 0.076 0.000 1.380 42 I CB -1.633 36.386 38.000 0.031 0.000 1.067 42 I HN 0.533 nan 8.210 nan 0.000 0.413 43 Y N 2.084 122.390 120.300 0.010 0.000 2.224 43 Y HA -0.219 4.331 4.550 -0.000 0.000 0.289 43 Y C 2.550 178.485 175.900 0.058 0.000 1.146 43 Y CA 1.814 59.928 58.100 0.023 0.000 1.182 43 Y CB -0.112 38.350 38.460 0.002 0.000 0.983 43 Y HN 0.248 nan 8.280 nan 0.000 0.524 44 E N -1.429 118.869 120.200 0.163 0.000 2.106 44 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 44 E C 2.112 178.766 176.600 0.090 0.000 0.984 44 E CA 1.057 57.549 56.400 0.153 0.000 0.806 44 E CB -0.368 29.476 29.700 0.240 0.000 0.750 44 E HN 0.586 nan 8.360 nan 0.000 0.458 45 H N 0.118 119.186 119.070 -0.002 0.000 2.389 45 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 45 H C 2.079 177.359 175.328 -0.080 0.000 1.081 45 H CA 0.891 56.914 56.048 -0.041 0.000 1.345 45 H CB 0.243 29.995 29.762 -0.017 0.000 1.393 45 H HN 0.129 nan 8.280 nan 0.000 0.520 46 I N 1.068 121.592 120.570 -0.078 0.000 3.001 46 I HA -0.122 4.048 4.170 -0.000 0.000 0.268 46 I C -0.104 175.884 176.117 -0.215 0.000 1.267 46 I CA 0.652 61.864 61.300 -0.146 0.000 1.472 46 I CB 0.031 37.989 38.000 -0.070 0.000 1.089 46 I HN 0.132 nan 8.210 nan 0.000 0.468 47 N N 0.737 119.286 118.700 -0.253 0.000 2.904 47 N HA 0.056 4.796 4.740 -0.000 0.000 0.257 47 N C 0.666 176.026 175.510 -0.249 0.000 1.363 47 N CA -0.043 52.859 53.050 -0.247 0.000 0.856 47 N CB 1.255 39.553 38.487 -0.314 0.000 1.166 47 N HN 0.178 nan 8.380 nan 0.000 0.499 48 E N 1.482 121.512 120.200 -0.284 0.000 2.031 48 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 48 E C 1.512 177.781 176.600 -0.552 0.000 0.994 48 E CA 1.716 57.889 56.400 -0.377 0.000 0.800 48 E CB 0.028 29.547 29.700 -0.301 0.000 0.752 48 E HN 0.584 nan 8.360 nan 0.000 0.447 49 G N -1.269 107.326 108.800 -0.343 0.000 2.964 49 G HA2 0.074 4.034 3.960 -0.000 0.000 0.191 49 G HA3 0.074 4.034 3.960 -0.000 0.000 0.191 49 G C 0.123 174.963 174.900 -0.100 0.000 1.978 49 G CA 0.536 45.482 45.100 -0.258 0.000 0.861 49 G HN 0.253 nan 8.290 nan 0.000 0.584 50 K N -1.679 118.710 120.400 -0.019 0.000 8.623 50 K HA -0.232 4.088 4.320 -0.000 0.000 0.494 50 K C 0.920 177.580 176.600 0.100 0.000 0.366 50 K CA 1.809 58.110 56.287 0.022 0.000 1.954 50 K CB -1.854 30.629 32.500 -0.029 0.000 0.699 50 K HN 0.426 nan 8.250 nan 0.000 0.968 51 L N -2.056 119.276 121.223 0.181 0.000 2.399 51 L HA 0.303 4.643 4.340 -0.000 0.000 0.266 51 L C 1.281 178.276 176.870 0.208 0.000 1.114 51 L CA -0.534 54.434 54.840 0.214 0.000 0.804 51 L CB 0.217 42.405 42.059 0.215 0.000 1.146 51 L HN 0.258 nan 8.230 nan 0.000 0.451 52 W N 0.787 122.115 121.300 0.046 0.000 2.387 52 W HA -0.106 4.554 4.660 -0.000 0.000 0.272 52 W C 2.237 178.744 176.519 -0.021 0.000 1.224 52 W CA 1.047 58.408 57.345 0.026 0.000 1.210 52 W CB 0.154 29.633 29.460 0.032 0.000 1.125 52 W HN 0.604 nan 8.180 nan 0.000 0.572 53 K N -0.591 119.810 120.400 0.002 0.000 2.147 53 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 53 K C 1.307 177.690 176.600 -0.360 0.000 1.049 53 K CA 1.678 57.838 56.287 -0.213 0.000 0.936 53 K CB -0.323 32.030 32.500 -0.246 0.000 0.722 53 K HN 0.382 nan 8.250 nan 0.000 0.446 54 H N -1.117 117.892 119.070 -0.102 0.000 2.520 54 H HA 0.156 4.712 4.556 -0.000 0.000 0.279 54 H C 1.838 176.984 175.328 -0.303 0.000 0.990 54 H CA 0.370 56.358 56.048 -0.100 0.000 1.288 54 H CB 0.340 30.080 29.762 -0.036 0.000 1.446 54 H HN 0.007 nan 8.280 nan 0.000 0.538 55 I N 0.974 121.374 120.570 -0.284 0.000 2.439 55 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 55 I C 2.469 178.079 176.117 -0.846 0.000 1.139 55 I CA 0.746 61.745 61.300 -0.501 0.000 1.438 55 I CB -0.027 37.829 38.000 -0.240 0.000 1.085 55 I HN 0.160 nan 8.210 nan 0.000 0.427 56 K N 1.191 121.082 120.400 -0.849 0.000 2.097 56 K HA -0.324 3.996 4.320 -0.000 0.000 0.214 56 K C 1.961 178.218 176.600 -0.570 0.000 1.052 56 K CA 2.747 58.520 56.287 -0.856 0.000 0.932 56 K CB -0.479 31.630 32.500 -0.651 0.000 0.716 56 K HN 0.611 nan 8.250 nan 0.000 0.455 57 H N -1.044 117.825 119.070 -0.336 0.000 2.491 57 H HA 0.078 4.634 4.556 -0.000 0.000 0.290 57 H C 1.774 176.931 175.328 -0.285 0.000 1.050 57 H CA 1.180 57.082 56.048 -0.244 0.000 1.309 57 H CB -0.176 29.482 29.762 -0.174 0.000 1.392 57 H HN 0.138 nan 8.280 nan 0.000 0.554 58 K N 0.070 120.128 120.400 -0.569 0.000 2.147 58 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 58 K C -0.537 175.702 176.600 -0.601 0.000 1.049 58 K CA 0.912 56.813 56.287 -0.644 0.000 0.936 58 K CB 0.079 31.949 32.500 -1.050 0.000 0.722 58 K HN 0.392 nan 8.250 nan 0.000 0.446 59 Y N 1.150 121.396 120.300 -0.089 0.000 2.341 59 Y HA 0.225 4.775 4.550 -0.000 0.000 0.338 59 Y C 0.425 176.311 175.900 -0.022 0.000 0.965 59 Y CA -1.751 56.331 58.100 -0.031 0.000 1.108 59 Y CB 0.699 39.163 38.460 0.007 0.000 1.180 59 Y HN 0.004 nan 8.280 nan 0.000 0.458 60 E N 2.132 122.410 120.200 0.129 0.000 3.218 60 E HA 0.250 4.600 4.350 -0.000 0.000 0.265 60 E C -0.689 175.947 176.600 0.060 0.000 1.393 60 E CA -0.666 55.772 56.400 0.063 0.000 1.160 60 E CB 0.508 30.239 29.700 0.052 0.000 1.272 60 E HN 0.576 nan 8.360 nan 0.000 0.720 61 N N 0.000 118.725 118.700 0.041 0.000 1.763 61 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 61 N CA 0.000 53.072 53.050 0.036 0.000 0.885 61 N CB 0.000 38.501 38.487 0.023 0.000 1.341 61 N HN 0.000 nan 8.380 nan 0.000 0.667