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 1l0l_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 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 P HA 0.738 nan 4.420 nan 0.000 0.307 3 P C 0.411 177.724 177.300 0.022 0.000 1.306 3 P CA -0.270 62.843 63.100 0.022 0.000 0.742 3 P CB 0.466 32.185 31.700 0.031 0.000 1.349 4 T N -1.439 113.131 114.554 0.026 0.000 2.922 4 T HA 0.288 4.638 4.350 -0.000 0.000 0.281 4 T C 0.851 175.575 174.700 0.040 0.000 1.005 4 T CA -0.712 61.404 62.100 0.026 0.000 0.982 4 T CB 0.486 69.364 68.868 0.017 0.000 1.158 4 T HN 0.318 nan 8.240 nan 0.000 0.566 5 L N 1.084 122.330 121.223 0.039 0.000 1.973 5 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 5 L C 2.981 179.898 176.870 0.078 0.000 1.073 5 L CA 2.346 57.218 54.840 0.053 0.000 0.746 5 L CB -0.643 41.443 42.059 0.045 0.000 0.891 5 L HN 1.009 nan 8.230 nan 0.000 0.433 6 T N -2.328 112.265 114.554 0.064 0.000 2.822 6 T HA -0.223 4.127 4.350 -0.000 0.000 0.270 6 T C 1.712 176.483 174.700 0.118 0.000 1.064 6 T CA 1.157 63.302 62.100 0.075 0.000 1.131 6 T CB -0.661 68.216 68.868 0.015 0.000 0.858 6 T HN 0.424 nan 8.240 nan 0.000 0.483 7 A N 2.003 124.880 122.820 0.095 0.000 1.855 7 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 7 A C 2.626 180.317 177.584 0.178 0.000 1.191 7 A CA 1.326 53.438 52.037 0.125 0.000 0.613 7 A CB -0.720 18.323 19.000 0.072 0.000 0.829 7 A HN 0.488 nan 8.150 nan 0.000 0.442 8 R N -0.648 119.929 120.500 0.127 0.000 2.112 8 R HA -0.161 4.179 4.340 -0.000 0.000 0.242 8 R C 2.138 178.529 176.300 0.152 0.000 1.137 8 R CA 1.767 57.935 56.100 0.113 0.000 0.944 8 R CB -0.707 29.641 30.300 0.079 0.000 0.857 8 R HN 0.538 nan 8.270 nan 0.000 0.435 9 L N -0.692 120.655 121.223 0.207 0.000 2.079 9 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 9 L C 2.424 179.586 176.870 0.487 0.000 1.081 9 L CA 1.407 56.439 54.840 0.320 0.000 0.752 9 L CB -0.497 41.832 42.059 0.449 0.000 0.896 9 L HN 0.257 nan 8.230 nan 0.000 0.433 10 Y N -0.142 120.361 120.300 0.338 0.000 2.133 10 Y HA -0.254 4.296 4.550 -0.000 0.000 0.287 10 Y C 2.884 178.911 175.900 0.210 0.000 1.134 10 Y CA 1.822 60.122 58.100 0.332 0.000 1.133 10 Y CB -0.250 38.288 38.460 0.130 0.000 0.987 10 Y HN 0.012 nan 8.280 nan 0.000 0.502 11 S N 0.243 116.023 115.700 0.134 0.000 2.353 11 S HA -0.201 4.269 4.470 -0.000 0.000 0.222 11 S C 2.028 176.594 174.600 -0.057 0.000 1.035 11 S CA 1.828 60.040 58.200 0.019 0.000 1.025 11 S CB -0.642 62.611 63.200 0.089 0.000 0.902 11 S HN 0.484 nan 8.310 nan 0.000 0.440 12 L N 0.011 121.222 121.223 -0.020 0.000 2.240 12 L HA 0.099 4.439 4.340 -0.000 0.000 0.211 12 L C 1.573 178.380 176.870 -0.106 0.000 1.106 12 L CA 0.867 55.678 54.840 -0.049 0.000 0.793 12 L CB -0.023 42.020 42.059 -0.025 0.000 0.927 12 L HN 0.304 nan 8.230 nan 0.000 0.446 13 L N -3.901 117.228 121.223 -0.158 0.000 2.953 13 L HA 0.110 4.450 4.340 -0.000 0.000 0.258 13 L C 1.531 178.187 176.870 -0.355 0.000 1.100 13 L CA -0.062 54.597 54.840 -0.301 0.000 0.971 13 L CB 0.231 42.011 42.059 -0.465 0.000 1.474 13 L HN 0.004 nan 8.230 nan 0.000 0.540 14 F N 0.131 120.017 119.950 -0.106 0.000 2.446 14 F HA 0.141 4.668 4.527 -0.000 0.000 0.292 14 F C 2.527 178.136 175.800 -0.317 0.000 1.096 14 F CA 0.306 58.264 58.000 -0.070 0.000 1.438 14 F CB -0.196 38.833 39.000 0.049 0.000 1.107 14 F HN -0.151 nan 8.300 nan 0.000 0.546 15 R N 1.040 121.246 120.500 -0.491 0.000 2.133 15 R HA -0.160 4.180 4.340 -0.000 0.000 0.245 15 R C 0.339 176.549 176.300 -0.150 0.000 1.137 15 R CA 1.480 57.314 56.100 -0.444 0.000 0.947 15 R CB -0.092 29.956 30.300 -0.419 0.000 0.865 15 R HN 0.145 nan 8.270 nan 0.000 0.437 16 R N -0.534 119.907 120.500 -0.097 0.000 2.368 16 R HA 0.160 4.500 4.340 -0.000 0.000 0.302 16 R C 0.785 177.105 176.300 0.033 0.000 1.002 16 R CA -0.023 56.058 56.100 -0.031 0.000 0.929 16 R CB 1.383 31.666 30.300 -0.028 0.000 1.073 16 R HN 0.092 nan 8.270 nan 0.000 0.464 17 T N 0.187 114.770 114.554 0.049 0.000 3.007 17 T HA -0.125 4.225 4.350 -0.000 0.000 0.270 17 T C 1.539 176.319 174.700 0.134 0.000 1.107 17 T CA 1.294 63.475 62.100 0.135 0.000 1.118 17 T CB 0.011 68.937 68.868 0.096 0.000 0.889 17 T HN 0.536 nan 8.240 nan 0.000 0.506 18 S N 2.380 118.117 115.700 0.062 0.000 2.349 18 S HA -0.166 4.304 4.470 -0.000 0.000 0.216 18 S C 2.644 177.256 174.600 0.020 0.000 1.033 18 S CA 1.775 59.995 58.200 0.033 0.000 1.021 18 S CB -1.203 62.002 63.200 0.009 0.000 0.968 18 S HN 0.804 nan 8.310 nan 0.000 0.426 19 T N 0.892 115.445 114.554 -0.001 0.000 2.684 19 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 19 T C 1.581 176.249 174.700 -0.054 0.000 1.036 19 T CA 1.396 63.467 62.100 -0.049 0.000 1.148 19 T CB -1.013 67.805 68.868 -0.083 0.000 0.863 19 T HN 0.216 nan 8.240 nan 0.000 0.436 20 F N 3.096 122.957 119.950 -0.149 0.000 2.087 20 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 20 F C 2.650 178.410 175.800 -0.067 0.000 1.100 20 F CA 1.393 59.320 58.000 -0.122 0.000 1.226 20 F CB -0.997 38.022 39.000 0.031 0.000 0.983 20 F HN 0.298 nan 8.300 nan 0.000 0.479 21 A N -0.098 122.701 122.820 -0.036 0.000 1.897 21 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 21 A C 2.091 179.596 177.584 -0.131 0.000 1.181 21 A CA 1.392 53.353 52.037 -0.126 0.000 0.620 21 A CB -1.238 17.761 19.000 -0.002 0.000 0.821 21 A HN 0.485 nan 8.150 nan 0.000 0.443 22 L N -0.173 120.999 121.223 -0.085 0.000 2.042 22 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 22 L C 2.612 179.421 176.870 -0.102 0.000 1.076 22 L CA 2.874 57.670 54.840 -0.074 0.000 0.749 22 L CB -0.991 41.036 42.059 -0.054 0.000 0.893 22 L HN 0.438 nan 8.230 nan 0.000 0.432 23 T N -0.861 113.594 114.554 -0.164 0.000 2.746 23 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 23 T C 2.030 176.633 174.700 -0.162 0.000 1.039 23 T CA 1.843 63.831 62.100 -0.186 0.000 1.142 23 T CB -0.543 68.141 68.868 -0.307 0.000 0.866 23 T HN 0.544 nan 8.240 nan 0.000 0.444 24 I N -0.088 120.342 120.570 -0.233 0.000 2.439 24 I HA -0.015 4.155 4.170 -0.000 0.000 0.251 24 I C 2.100 178.163 176.117 -0.090 0.000 1.139 24 I CA 1.115 62.304 61.300 -0.184 0.000 1.438 24 I CB -0.327 37.504 38.000 -0.282 0.000 1.085 24 I HN 0.106 nan 8.210 nan 0.000 0.427 25 V N 1.216 121.083 119.914 -0.077 0.000 2.427 25 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 25 V C 2.632 178.734 176.094 0.013 0.000 1.051 25 V CA 1.571 63.852 62.300 -0.032 0.000 1.048 25 V CB -0.360 31.444 31.823 -0.032 0.000 0.666 25 V HN 0.397 nan 8.190 nan 0.000 0.456 26 V N 1.043 120.975 119.914 0.030 0.000 2.809 26 V HA -0.084 4.036 4.120 -0.000 0.000 0.256 26 V C 2.494 178.723 176.094 0.224 0.000 1.080 26 V CA 1.852 64.226 62.300 0.123 0.000 1.102 26 V CB -0.943 30.947 31.823 0.112 0.000 0.705 26 V HN 0.610 nan 8.190 nan 0.000 0.475 27 G N -0.476 108.392 108.800 0.114 0.000 2.430 27 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.216 27 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.216 27 G C 1.694 176.706 174.900 0.187 0.000 1.146 27 G CA 0.846 46.028 45.100 0.137 0.000 0.793 27 G HN 0.569 nan 8.290 nan 0.000 0.537 28 A N 0.423 123.312 122.820 0.115 0.000 1.929 28 A HA 0.189 4.509 4.320 -0.000 0.000 0.216 28 A C 2.266 179.934 177.584 0.141 0.000 1.176 28 A CA 1.317 53.430 52.037 0.126 0.000 0.628 28 A CB -0.337 18.691 19.000 0.047 0.000 0.816 28 A HN 0.381 nan 8.150 nan 0.000 0.444 29 L N -1.459 119.810 121.223 0.076 0.000 2.083 29 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 29 L C 2.056 178.856 176.870 -0.117 0.000 1.083 29 L CA 1.966 56.769 54.840 -0.061 0.000 0.752 29 L CB -0.600 41.357 42.059 -0.170 0.000 0.899 29 L HN 0.380 nan 8.230 nan 0.000 0.433 30 F N -2.284 117.714 119.950 0.080 0.000 2.219 30 F HA -0.067 4.460 4.527 -0.000 0.000 0.294 30 F C 2.177 178.042 175.800 0.109 0.000 1.086 30 F CA 1.261 59.309 58.000 0.079 0.000 1.330 30 F CB -0.678 38.365 39.000 0.072 0.000 1.047 30 F HN 0.058 nan 8.300 nan 0.000 0.495 31 F N 1.462 121.536 119.950 0.207 0.000 2.126 31 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 31 F C 2.497 178.386 175.800 0.148 0.000 1.096 31 F CA 2.071 60.157 58.000 0.144 0.000 1.255 31 F CB -0.505 38.536 39.000 0.069 0.000 0.997 31 F HN 0.058 nan 8.300 nan 0.000 0.479 32 E N 0.015 120.308 120.200 0.155 0.000 2.058 32 E HA -0.328 4.022 4.350 -0.000 0.000 0.194 32 E C 2.396 179.004 176.600 0.014 0.000 0.997 32 E CA 1.420 57.866 56.400 0.076 0.000 0.801 32 E CB -0.239 29.516 29.700 0.092 0.000 0.746 32 E HN 0.315 nan 8.360 nan 0.000 0.450 33 R N 0.597 121.100 120.500 0.006 0.000 2.081 33 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 33 R C 1.994 178.286 176.300 -0.013 0.000 1.131 33 R CA 1.843 57.938 56.100 -0.009 0.000 0.960 33 R CB -0.681 29.601 30.300 -0.030 0.000 0.856 33 R HN 0.196 nan 8.270 nan 0.000 0.436 34 A N -0.693 122.121 122.820 -0.010 0.000 1.970 34 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 34 A C 2.037 179.551 177.584 -0.117 0.000 1.170 34 A CA 0.960 52.978 52.037 -0.033 0.000 0.645 34 A CB -0.682 18.331 19.000 0.022 0.000 0.816 34 A HN 0.481 nan 8.150 nan 0.000 0.447 35 F N 1.033 120.729 119.950 -0.424 0.000 2.128 35 F HA -0.084 4.443 4.527 -0.000 0.000 0.295 35 F C 1.810 177.477 175.800 -0.221 0.000 1.100 35 F CA 1.762 59.483 58.000 -0.465 0.000 1.260 35 F CB -0.158 38.327 39.000 -0.858 0.000 1.009 35 F HN 0.189 nan 8.300 nan 0.000 0.476 36 D N 0.136 120.464 120.400 -0.119 0.000 2.106 36 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 36 D C 2.238 178.434 176.300 -0.173 0.000 0.997 36 D CA 1.417 55.330 54.000 -0.144 0.000 0.834 36 D CB -0.466 40.318 40.800 -0.027 0.000 0.956 36 D HN 0.307 nan 8.370 nan 0.000 0.448 37 Q N 0.110 119.844 119.800 -0.110 0.000 1.975 37 Q HA -0.093 4.247 4.340 -0.000 0.000 0.205 37 Q C 2.444 178.376 176.000 -0.113 0.000 0.990 37 Q CA 1.652 57.407 55.803 -0.080 0.000 0.845 37 Q CB -1.240 27.475 28.738 -0.039 0.000 0.913 37 Q HN 0.373 nan 8.270 nan 0.000 0.420 38 G N 0.518 109.236 108.800 -0.136 0.000 2.475 38 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.220 38 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.220 38 G C 1.480 176.263 174.900 -0.195 0.000 1.125 38 G CA 1.328 46.346 45.100 -0.136 0.000 0.755 38 G HN 0.463 nan 8.290 nan 0.000 0.565 39 A N 0.467 123.080 122.820 -0.345 0.000 1.975 39 A HA 0.102 4.422 4.320 -0.000 0.000 0.215 39 A C 2.048 179.520 177.584 -0.187 0.000 1.170 39 A CA 1.576 53.381 52.037 -0.388 0.000 0.656 39 A CB -0.092 18.408 19.000 -0.832 0.000 0.821 39 A HN 0.235 nan 8.150 nan 0.000 0.449 40 D N 0.681 120.992 120.400 -0.148 0.000 2.084 40 D HA -0.093 4.547 4.640 -0.000 0.000 0.194 40 D C 2.266 178.567 176.300 0.002 0.000 0.990 40 D CA 1.650 55.622 54.000 -0.047 0.000 0.826 40 D CB -0.538 40.236 40.800 -0.044 0.000 0.971 40 D HN 0.375 nan 8.370 nan 0.000 0.453 41 A N 1.214 124.021 122.820 -0.021 0.000 1.986 41 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 41 A C 2.164 179.853 177.584 0.174 0.000 1.171 41 A CA 1.036 53.107 52.037 0.058 0.000 0.640 41 A CB -0.521 18.529 19.000 0.083 0.000 0.811 41 A HN 0.144 nan 8.150 nan 0.000 0.451 42 I N -1.942 118.666 120.570 0.063 0.000 2.252 42 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 42 I C 2.279 178.449 176.117 0.088 0.000 1.102 42 I CA 1.199 62.531 61.300 0.053 0.000 1.385 42 I CB -1.528 36.467 38.000 -0.008 0.000 1.064 42 I HN 0.585 nan 8.210 nan 0.000 0.414 43 Y N 2.051 122.324 120.300 -0.046 0.000 2.181 43 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 43 Y C 2.518 178.384 175.900 -0.057 0.000 1.146 43 Y CA 1.760 59.832 58.100 -0.046 0.000 1.164 43 Y CB 0.148 38.575 38.460 -0.055 0.000 0.982 43 Y HN 0.255 nan 8.280 nan 0.000 0.515 44 E N -0.978 119.169 120.200 -0.088 0.000 2.028 44 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 44 E C 1.843 178.293 176.600 -0.251 0.000 0.988 44 E CA 1.488 57.733 56.400 -0.258 0.000 0.799 44 E CB -0.490 28.995 29.700 -0.357 0.000 0.755 44 E HN 0.622 nan 8.360 nan 0.000 0.447 45 H N 0.679 119.651 119.070 -0.164 0.000 2.431 45 H HA -0.140 4.416 4.556 -0.000 0.000 0.297 45 H C 2.146 177.399 175.328 -0.126 0.000 1.115 45 H CA 1.737 57.707 56.048 -0.131 0.000 1.277 45 H CB -0.144 29.559 29.762 -0.098 0.000 1.372 45 H HN 0.254 nan 8.280 nan 0.000 0.516 46 I N -1.093 119.455 120.570 -0.037 0.000 3.030 46 I HA -0.079 4.091 4.170 -0.000 0.000 0.270 46 I C 1.437 177.474 176.117 -0.135 0.000 1.211 46 I CA 0.657 61.912 61.300 -0.075 0.000 1.479 46 I CB 0.104 38.064 38.000 -0.066 0.000 1.105 46 I HN 0.186 nan 8.210 nan 0.000 0.447 47 N N 1.129 119.698 118.700 -0.219 0.000 2.063 47 N HA 0.061 4.801 4.740 -0.000 0.000 0.238 47 N C -0.003 175.425 175.510 -0.136 0.000 1.094 47 N CA 0.761 53.684 53.050 -0.212 0.000 1.128 47 N CB 0.217 38.497 38.487 -0.344 0.000 1.498 47 N HN 0.219 nan 8.380 nan 0.000 0.563 48 E N -1.431 118.688 120.200 -0.134 0.000 3.715 48 E HA -0.101 4.249 4.350 -0.000 0.000 0.332 48 E C -0.330 176.249 176.600 -0.034 0.000 0.804 48 E CA 0.339 56.679 56.400 -0.100 0.000 1.253 48 E CB -1.690 27.938 29.700 -0.119 0.000 1.629 48 E HN 0.593 nan 8.360 nan 0.000 0.399 49 G N 1.129 109.978 108.800 0.082 0.000 4.432 49 G HA2 0.304 4.264 3.960 -0.000 0.000 0.294 49 G HA3 0.304 4.264 3.960 -0.000 0.000 0.294 49 G C 0.308 175.665 174.900 0.762 0.000 1.141 49 G CA -0.497 44.783 45.100 0.300 0.000 0.895 49 G HN -0.046 nan 8.290 nan 0.000 0.548 50 K N -0.350 120.404 120.400 0.592 0.000 2.400 50 K HA 0.320 4.640 4.320 -0.000 0.000 0.253 50 K C 1.004 178.000 176.600 0.660 0.000 1.076 50 K CA -0.630 55.953 56.287 0.494 0.000 0.887 50 K CB 0.803 33.561 32.500 0.431 0.000 1.168 50 K HN -0.009 nan 8.250 nan 0.000 0.505 51 L N -0.189 121.299 121.223 0.442 0.000 2.554 51 L HA 0.101 4.441 4.340 -0.000 0.000 0.225 51 L C 0.853 177.907 176.870 0.306 0.000 1.104 51 L CA 0.654 55.645 54.840 0.251 0.000 0.866 51 L CB -0.258 41.835 42.059 0.057 0.000 1.047 51 L HN 0.650 nan 8.230 nan 0.000 0.468 52 W N 1.243 122.659 121.300 0.192 0.000 2.360 52 W HA -0.156 4.504 4.660 -0.000 0.000 0.323 52 W C 2.612 179.173 176.519 0.070 0.000 1.181 52 W CA 1.272 58.675 57.345 0.096 0.000 1.261 52 W CB -0.725 28.761 29.460 0.044 0.000 1.195 52 W HN -0.103 nan 8.180 nan 0.000 0.454 53 K N -0.780 119.793 120.400 0.288 0.000 2.113 53 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 53 K C 1.658 178.290 176.600 0.054 0.000 1.047 53 K CA 2.069 58.385 56.287 0.048 0.000 0.928 53 K CB -0.419 32.010 32.500 -0.119 0.000 0.716 53 K HN 0.324 nan 8.250 nan 0.000 0.446 54 H N 0.195 119.392 119.070 0.211 0.000 2.387 54 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 54 H C 1.928 177.419 175.328 0.272 0.000 1.090 54 H CA 1.640 57.828 56.048 0.233 0.000 1.332 54 H CB -0.104 29.730 29.762 0.120 0.000 1.386 54 H HN 0.138 nan 8.280 nan 0.000 0.516 55 I N 1.035 121.770 120.570 0.275 0.000 2.058 55 I HA -0.349 3.821 4.170 -0.000 0.000 0.235 55 I C 2.079 178.282 176.117 0.144 0.000 1.053 55 I CA 1.482 62.879 61.300 0.161 0.000 1.313 55 I CB -0.434 37.608 38.000 0.070 0.000 1.039 55 I HN 0.206 nan 8.210 nan 0.000 0.396 56 K N -0.006 120.437 120.400 0.071 0.000 2.317 56 K HA -0.338 3.982 4.320 -0.000 0.000 0.211 56 K C 1.689 178.257 176.600 -0.053 0.000 1.018 56 K CA 2.481 58.747 56.287 -0.035 0.000 0.925 56 K CB -0.887 31.518 32.500 -0.158 0.000 0.877 56 K HN 0.518 nan 8.250 nan 0.000 0.490 57 H N -0.302 118.804 119.070 0.061 0.000 2.567 57 H HA 0.035 4.591 4.556 -0.000 0.000 0.276 57 H C 0.071 175.439 175.328 0.066 0.000 1.016 57 H CA 0.786 56.869 56.048 0.059 0.000 1.186 57 H CB 0.205 29.999 29.762 0.052 0.000 1.351 57 H HN 0.098 nan 8.280 nan 0.000 0.605 58 K N -0.205 120.288 120.400 0.156 0.000 3.365 58 K HA 0.036 4.356 4.320 -0.000 0.000 0.187 58 K C -0.323 176.316 176.600 0.065 0.000 1.062 58 K CA -0.262 56.085 56.287 0.101 0.000 0.882 58 K CB 0.043 32.584 32.500 0.067 0.000 0.750 58 K HN 0.271 nan 8.250 nan 0.000 0.479 59 Y N 0.506 120.815 120.300 0.014 0.000 2.716 59 Y HA -0.058 4.492 4.550 -0.000 0.000 0.302 59 Y C 1.000 176.901 175.900 0.002 0.000 1.160 59 Y CA 1.151 59.252 58.100 0.001 0.000 1.362 59 Y CB 0.060 38.517 38.460 -0.004 0.000 0.988 59 Y HN 0.212 nan 8.280 nan 0.000 0.546 60 E N 0.489 120.311 120.200 -0.631 0.000 2.030 60 E HA 0.083 4.433 4.350 -0.000 0.000 0.189 60 E C 0.104 176.461 176.600 -0.406 0.000 0.974 60 E CA 0.922 56.871 56.400 -0.752 0.000 0.807 60 E CB 0.067 29.573 29.700 -0.324 0.000 0.771 60 E HN 0.424 nan 8.360 nan 0.000 0.451 61 N N 0.000 118.569 118.700 -0.219 0.000 1.763 61 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 61 N CA 0.000 52.964 53.050 -0.143 0.000 0.885 61 N CB 0.000 38.410 38.487 -0.128 0.000 1.341 61 N HN 0.000 nan 8.380 nan 0.000 0.667