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 1ntk_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 0.013 0.000 1.274 2 A CA 0.000 52.043 52.037 0.011 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 P HA 0.642 nan 4.420 nan 0.000 0.341 3 P C 0.195 177.509 177.300 0.024 0.000 1.407 3 P CA 0.067 63.181 63.100 0.022 0.000 0.837 3 P CB 0.199 31.917 31.700 0.030 0.000 2.024 4 T N -0.763 113.810 114.554 0.032 0.000 2.932 4 T HA 0.288 4.638 4.350 -0.000 0.000 0.289 4 T C 0.965 175.693 174.700 0.046 0.000 1.039 4 T CA -0.674 61.447 62.100 0.034 0.000 1.024 4 T CB 1.463 70.350 68.868 0.033 0.000 1.090 4 T HN 0.238 nan 8.240 nan 0.000 0.496 5 L N 1.429 122.678 121.223 0.044 0.000 1.970 5 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 5 L C 2.905 179.826 176.870 0.085 0.000 1.071 5 L CA 2.202 57.073 54.840 0.052 0.000 0.751 5 L CB -0.649 41.438 42.059 0.045 0.000 0.889 5 L HN 1.018 nan 8.230 nan 0.000 0.432 6 T N -2.462 112.149 114.554 0.096 0.000 2.759 6 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 6 T C 1.770 176.579 174.700 0.181 0.000 1.042 6 T CA 1.041 63.228 62.100 0.145 0.000 1.140 6 T CB -0.704 68.223 68.868 0.098 0.000 0.864 6 T HN 0.442 nan 8.240 nan 0.000 0.455 7 A N 2.196 125.090 122.820 0.124 0.000 1.835 7 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 7 A C 2.600 180.287 177.584 0.172 0.000 1.199 7 A CA 1.429 53.547 52.037 0.135 0.000 0.615 7 A CB -0.785 18.261 19.000 0.078 0.000 0.838 7 A HN 0.418 nan 8.150 nan 0.000 0.444 8 R N -0.875 119.690 120.500 0.108 0.000 2.117 8 R HA -0.127 4.213 4.340 -0.000 0.000 0.243 8 R C 2.149 178.487 176.300 0.063 0.000 1.143 8 R CA 1.448 57.593 56.100 0.074 0.000 0.968 8 R CB -0.578 29.746 30.300 0.039 0.000 0.863 8 R HN 0.596 nan 8.270 nan 0.000 0.444 9 L N -0.353 120.927 121.223 0.095 0.000 2.056 9 L HA -0.233 4.106 4.340 -0.000 0.000 0.207 9 L C 2.343 179.248 176.870 0.059 0.000 1.078 9 L CA 1.390 56.253 54.840 0.038 0.000 0.749 9 L CB -0.388 41.773 42.059 0.170 0.000 0.901 9 L HN 0.202 nan 8.230 nan 0.000 0.433 10 Y N 0.076 120.509 120.300 0.221 0.000 2.114 10 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 10 Y C 2.724 178.710 175.900 0.144 0.000 1.143 10 Y CA 1.975 60.270 58.100 0.325 0.000 1.135 10 Y CB -0.372 38.236 38.460 0.246 0.000 0.980 10 Y HN 0.113 nan 8.280 nan 0.000 0.499 11 S N 0.784 116.533 115.700 0.082 0.000 2.359 11 S HA -0.228 4.242 4.470 -0.000 0.000 0.222 11 S C 1.982 176.504 174.600 -0.131 0.000 1.038 11 S CA 1.984 60.160 58.200 -0.041 0.000 1.051 11 S CB -0.736 62.504 63.200 0.067 0.000 0.944 11 S HN 0.491 nan 8.310 nan 0.000 0.433 12 L N -0.072 121.088 121.223 -0.106 0.000 2.313 12 L HA 0.123 4.463 4.340 -0.000 0.000 0.214 12 L C 1.619 178.381 176.870 -0.180 0.000 1.119 12 L CA 0.812 55.578 54.840 -0.123 0.000 0.809 12 L CB -0.160 41.839 42.059 -0.100 0.000 0.933 12 L HN 0.259 nan 8.230 nan 0.000 0.449 13 L N -3.808 117.250 121.223 -0.275 0.000 3.066 13 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 13 L C 1.546 178.266 176.870 -0.250 0.000 1.101 13 L CA -0.149 54.489 54.840 -0.336 0.000 1.022 13 L CB 0.164 41.917 42.059 -0.510 0.000 1.600 13 L HN -0.043 nan 8.230 nan 0.000 0.559 14 F N 0.409 120.338 119.950 -0.035 0.000 2.446 14 F HA 0.148 4.675 4.527 -0.000 0.000 0.292 14 F C 2.541 178.237 175.800 -0.172 0.000 1.096 14 F CA 0.388 58.457 58.000 0.115 0.000 1.438 14 F CB -0.404 38.734 39.000 0.231 0.000 1.107 14 F HN -0.117 nan 8.300 nan 0.000 0.546 15 R N 0.925 121.167 120.500 -0.430 0.000 2.122 15 R HA -0.125 4.215 4.340 -0.000 0.000 0.236 15 R C 0.517 176.730 176.300 -0.145 0.000 1.129 15 R CA 1.394 57.201 56.100 -0.488 0.000 0.925 15 R CB -0.124 29.864 30.300 -0.520 0.000 0.850 15 R HN 0.091 nan 8.270 nan 0.000 0.431 16 R N 0.283 120.734 120.500 -0.081 0.000 2.340 16 R HA 0.090 4.430 4.340 -0.000 0.000 0.300 16 R C 0.861 177.194 176.300 0.055 0.000 1.069 16 R CA 0.143 56.233 56.100 -0.017 0.000 0.984 16 R CB 1.128 31.420 30.300 -0.014 0.000 1.003 16 R HN 0.238 nan 8.270 nan 0.000 0.459 17 T N 0.544 115.121 114.554 0.039 0.000 2.977 17 T HA -0.147 4.203 4.350 -0.000 0.000 0.271 17 T C 1.562 176.356 174.700 0.157 0.000 1.105 17 T CA 1.420 63.578 62.100 0.096 0.000 1.116 17 T CB 0.018 68.904 68.868 0.029 0.000 0.878 17 T HN 0.523 nan 8.240 nan 0.000 0.509 18 S N 2.239 117.993 115.700 0.091 0.000 2.336 18 S HA -0.145 4.325 4.470 -0.000 0.000 0.214 18 S C 2.672 177.316 174.600 0.072 0.000 1.032 18 S CA 1.712 59.952 58.200 0.068 0.000 1.001 18 S CB -1.135 62.084 63.200 0.032 0.000 0.953 18 S HN 0.813 nan 8.310 nan 0.000 0.430 19 T N 0.599 115.183 114.554 0.050 0.000 2.759 19 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 19 T C 1.570 176.298 174.700 0.047 0.000 1.042 19 T CA 1.289 63.396 62.100 0.013 0.000 1.140 19 T CB -0.867 67.984 68.868 -0.030 0.000 0.864 19 T HN 0.235 nan 8.240 nan 0.000 0.455 20 F N 2.887 122.833 119.950 -0.007 0.000 2.065 20 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 20 F C 2.694 178.536 175.800 0.071 0.000 1.112 20 F CA 1.487 59.536 58.000 0.082 0.000 1.212 20 F CB -0.913 38.166 39.000 0.130 0.000 0.975 20 F HN 0.277 nan 8.300 nan 0.000 0.476 21 A N 0.018 122.937 122.820 0.166 0.000 1.898 21 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 21 A C 2.098 179.665 177.584 -0.029 0.000 1.181 21 A CA 1.445 53.507 52.037 0.043 0.000 0.620 21 A CB -1.260 17.810 19.000 0.117 0.000 0.819 21 A HN 0.518 nan 8.150 nan 0.000 0.442 22 L N -0.285 120.934 121.223 -0.007 0.000 2.043 22 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 22 L C 2.473 179.309 176.870 -0.055 0.000 1.075 22 L CA 2.730 57.557 54.840 -0.021 0.000 0.752 22 L CB -0.906 41.144 42.059 -0.015 0.000 0.891 22 L HN 0.354 nan 8.230 nan 0.000 0.432 23 T N -0.100 114.390 114.554 -0.107 0.000 2.720 23 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 23 T C 1.837 176.460 174.700 -0.127 0.000 1.037 23 T CA 1.978 63.990 62.100 -0.145 0.000 1.144 23 T CB -0.441 68.284 68.868 -0.239 0.000 0.864 23 T HN 0.635 nan 8.240 nan 0.000 0.444 24 I N -0.254 120.214 120.570 -0.169 0.000 2.617 24 I HA -0.018 4.152 4.170 -0.000 0.000 0.256 24 I C 1.998 178.083 176.117 -0.053 0.000 1.167 24 I CA 0.961 62.178 61.300 -0.137 0.000 1.469 24 I CB -0.161 37.714 38.000 -0.207 0.000 1.098 24 I HN -0.008 nan 8.210 nan 0.000 0.436 25 V N 0.736 120.632 119.914 -0.029 0.000 2.591 25 V HA -0.126 3.994 4.120 -0.000 0.000 0.249 25 V C 2.587 178.712 176.094 0.052 0.000 1.053 25 V CA 1.369 63.676 62.300 0.011 0.000 1.068 25 V CB -0.248 31.582 31.823 0.012 0.000 0.689 25 V HN 0.388 nan 8.190 nan 0.000 0.462 26 V N 1.205 121.152 119.914 0.054 0.000 2.453 26 V HA -0.087 4.033 4.120 -0.000 0.000 0.247 26 V C 2.543 178.758 176.094 0.202 0.000 1.048 26 V CA 2.079 64.457 62.300 0.128 0.000 1.049 26 V CB -0.979 30.881 31.823 0.062 0.000 0.672 26 V HN 0.604 nan 8.190 nan 0.000 0.457 27 G N -0.901 107.955 108.800 0.092 0.000 2.572 27 G HA2 0.003 3.963 3.960 -0.000 0.000 0.216 27 G HA3 0.003 3.963 3.960 -0.000 0.000 0.216 27 G C 1.597 176.599 174.900 0.170 0.000 1.133 27 G CA 0.847 46.009 45.100 0.104 0.000 0.791 27 G HN 0.571 nan 8.290 nan 0.000 0.538 28 A N 0.276 123.175 122.820 0.132 0.000 1.935 28 A HA 0.277 4.597 4.320 -0.000 0.000 0.214 28 A C 2.189 179.892 177.584 0.199 0.000 1.178 28 A CA 0.861 52.985 52.037 0.146 0.000 0.640 28 A CB -0.276 18.763 19.000 0.066 0.000 0.825 28 A HN 0.301 nan 8.150 nan 0.000 0.447 29 L N -0.894 120.423 121.223 0.157 0.000 1.989 29 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 29 L C 2.121 178.997 176.870 0.011 0.000 1.071 29 L CA 1.931 56.800 54.840 0.048 0.000 0.749 29 L CB -1.254 40.785 42.059 -0.034 0.000 0.890 29 L HN 0.404 nan 8.230 nan 0.000 0.431 30 F N -1.860 118.142 119.950 0.086 0.000 2.293 30 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 30 F C 2.284 178.154 175.800 0.117 0.000 1.086 30 F CA 1.347 59.397 58.000 0.082 0.000 1.375 30 F CB -0.654 38.389 39.000 0.072 0.000 1.045 30 F HN 0.121 nan 8.300 nan 0.000 0.516 31 F N 0.992 121.059 119.950 0.196 0.000 2.163 31 F HA -0.106 4.421 4.527 -0.000 0.000 0.297 31 F C 2.441 178.324 175.800 0.138 0.000 1.094 31 F CA 1.538 59.621 58.000 0.138 0.000 1.290 31 F CB -0.481 38.563 39.000 0.073 0.000 1.017 31 F HN 0.001 nan 8.300 nan 0.000 0.483 32 E N 0.071 120.350 120.200 0.133 0.000 2.110 32 E HA -0.300 4.050 4.350 -0.000 0.000 0.193 32 E C 2.332 178.922 176.600 -0.018 0.000 0.988 32 E CA 1.154 57.585 56.400 0.053 0.000 0.804 32 E CB -0.120 29.636 29.700 0.094 0.000 0.745 32 E HN 0.254 nan 8.360 nan 0.000 0.458 33 R N 0.679 121.164 120.500 -0.026 0.000 2.061 33 R HA -0.039 4.301 4.340 -0.000 0.000 0.230 33 R C 2.096 178.363 176.300 -0.055 0.000 1.140 33 R CA 1.992 58.065 56.100 -0.044 0.000 0.940 33 R CB -0.932 29.327 30.300 -0.068 0.000 0.839 33 R HN 0.177 nan 8.270 nan 0.000 0.429 34 A N -0.471 122.322 122.820 -0.045 0.000 1.969 34 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 34 A C 2.177 179.688 177.584 -0.122 0.000 1.169 34 A CA 1.371 53.377 52.037 -0.051 0.000 0.635 34 A CB -0.826 18.184 19.000 0.017 0.000 0.810 34 A HN 0.526 nan 8.150 nan 0.000 0.445 35 F N 0.781 120.477 119.950 -0.423 0.000 2.206 35 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 35 F C 1.621 177.272 175.800 -0.248 0.000 1.090 35 F CA 1.691 59.415 58.000 -0.459 0.000 1.323 35 F CB -0.037 38.407 39.000 -0.928 0.000 1.028 35 F HN 0.184 nan 8.300 nan 0.000 0.492 36 D N -0.094 120.178 120.400 -0.213 0.000 2.178 36 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 36 D C 2.164 178.332 176.300 -0.219 0.000 0.974 36 D CA 0.795 54.661 54.000 -0.224 0.000 0.841 36 D CB -0.134 40.623 40.800 -0.070 0.000 0.953 36 D HN 0.335 nan 8.370 nan 0.000 0.478 37 Q N 0.171 119.872 119.800 -0.165 0.000 1.917 37 Q HA -0.049 4.291 4.340 -0.000 0.000 0.205 37 Q C 2.422 178.322 176.000 -0.167 0.000 0.988 37 Q CA 1.509 57.235 55.803 -0.127 0.000 0.851 37 Q CB -1.281 27.408 28.738 -0.082 0.000 0.916 37 Q HN 0.299 nan 8.270 nan 0.000 0.424 38 G N 0.997 109.690 108.800 -0.178 0.000 2.503 38 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.221 38 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.221 38 G C 1.550 176.311 174.900 -0.233 0.000 1.131 38 G CA 1.848 46.842 45.100 -0.177 0.000 0.756 38 G HN 0.471 nan 8.290 nan 0.000 0.572 39 A N 1.131 123.714 122.820 -0.396 0.000 1.832 39 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 39 A C 2.133 179.587 177.584 -0.215 0.000 1.200 39 A CA 2.008 53.789 52.037 -0.427 0.000 0.610 39 A CB -0.592 17.921 19.000 -0.811 0.000 0.842 39 A HN 0.280 nan 8.150 nan 0.000 0.444 40 D N 0.263 120.544 120.400 -0.198 0.000 2.133 40 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 40 D C 2.227 178.496 176.300 -0.052 0.000 0.997 40 D CA 1.664 55.614 54.000 -0.082 0.000 0.840 40 D CB -0.557 40.190 40.800 -0.089 0.000 0.947 40 D HN 0.427 nan 8.370 nan 0.000 0.452 41 A N 1.302 124.056 122.820 -0.110 0.000 1.892 41 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 41 A C 2.187 179.739 177.584 -0.053 0.000 1.188 41 A CA 1.153 53.126 52.037 -0.107 0.000 0.631 41 A CB -0.570 18.360 19.000 -0.116 0.000 0.822 41 A HN 0.124 nan 8.150 nan 0.000 0.447 42 I N -1.651 118.891 120.570 -0.048 0.000 2.286 42 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 42 I C 2.301 178.453 176.117 0.058 0.000 1.115 42 I CA 1.240 62.538 61.300 -0.003 0.000 1.392 42 I CB -1.586 36.397 38.000 -0.027 0.000 1.065 42 I HN 0.597 nan 8.210 nan 0.000 0.418 43 Y N 1.804 122.055 120.300 -0.082 0.000 2.242 43 Y HA -0.217 4.333 4.550 -0.000 0.000 0.291 43 Y C 2.487 178.343 175.900 -0.073 0.000 1.137 43 Y CA 1.679 59.736 58.100 -0.071 0.000 1.181 43 Y CB 0.165 38.573 38.460 -0.087 0.000 0.989 43 Y HN 0.253 nan 8.280 nan 0.000 0.527 44 E N -1.158 118.963 120.200 -0.132 0.000 2.033 44 E HA -0.240 4.110 4.350 -0.000 0.000 0.189 44 E C 1.913 178.412 176.600 -0.169 0.000 0.979 44 E CA 1.122 57.378 56.400 -0.240 0.000 0.802 44 E CB -0.428 29.112 29.700 -0.267 0.000 0.763 44 E HN 0.540 nan 8.360 nan 0.000 0.449 45 H N 0.773 119.744 119.070 -0.164 0.000 2.394 45 H HA -0.109 4.447 4.556 -0.000 0.000 0.297 45 H C 1.741 177.001 175.328 -0.112 0.000 1.113 45 H CA 1.524 57.501 56.048 -0.120 0.000 1.277 45 H CB -0.022 29.686 29.762 -0.090 0.000 1.370 45 H HN 0.112 nan 8.280 nan 0.000 0.506 46 I N -0.407 120.103 120.570 -0.100 0.000 3.684 46 I HA -0.059 4.111 4.170 -0.000 0.000 0.304 46 I C 1.012 177.014 176.117 -0.192 0.000 1.278 46 I CA 0.084 61.305 61.300 -0.132 0.000 1.272 46 I CB -0.099 37.870 38.000 -0.053 0.000 1.029 46 I HN 0.334 nan 8.210 nan 0.000 0.458 47 N N 0.609 119.160 118.700 -0.247 0.000 1.968 47 N HA 0.163 4.903 4.740 -0.000 0.000 0.151 47 N C -0.091 175.318 175.510 -0.168 0.000 1.344 47 N CA 0.050 52.956 53.050 -0.240 0.000 1.057 47 N CB 0.671 38.938 38.487 -0.366 0.000 1.232 47 N HN 0.003 nan 8.380 nan 0.000 0.355 48 E N -1.548 118.569 120.200 -0.138 0.000 3.988 48 E HA -0.080 4.270 4.350 -0.000 0.000 0.351 48 E C -0.346 176.272 176.600 0.031 0.000 0.743 48 E CA 0.359 56.726 56.400 -0.056 0.000 1.378 48 E CB -1.558 28.099 29.700 -0.072 0.000 1.699 48 E HN 0.567 nan 8.360 nan 0.000 0.376 49 G N 1.160 109.977 108.800 0.028 0.000 4.433 49 G HA2 0.315 4.275 3.960 -0.000 0.000 0.304 49 G HA3 0.315 4.275 3.960 -0.000 0.000 0.304 49 G C 0.267 175.187 174.900 0.032 0.000 1.254 49 G CA -0.462 44.703 45.100 0.108 0.000 0.999 49 G HN -0.015 nan 8.290 nan 0.000 0.576 50 K N -0.378 120.063 120.400 0.069 0.000 2.679 50 K HA 0.440 4.760 4.320 -0.000 0.000 0.280 50 K C 0.742 177.275 176.600 -0.111 0.000 1.040 50 K CA -0.684 55.635 56.287 0.052 0.000 1.002 50 K CB 0.763 33.379 32.500 0.194 0.000 1.276 50 K HN -0.004 nan 8.250 nan 0.000 0.492 51 L N -0.359 120.905 121.223 0.068 0.000 2.858 51 L HA 0.205 4.545 4.340 -0.000 0.000 0.251 51 L C 0.365 177.334 176.870 0.165 0.000 1.149 51 L CA 0.232 55.066 54.840 -0.010 0.000 0.955 51 L CB -0.098 41.932 42.059 -0.048 0.000 1.289 51 L HN 0.678 nan 8.230 nan 0.000 0.542 52 W N 1.319 122.664 121.300 0.074 0.000 2.423 52 W HA -0.057 4.603 4.660 -0.000 0.000 0.321 52 W C 2.318 178.921 176.519 0.140 0.000 1.180 52 W CA 1.163 58.562 57.345 0.089 0.000 1.322 52 W CB -0.253 29.245 29.460 0.064 0.000 1.174 52 W HN -0.100 nan 8.180 nan 0.000 0.470 53 K N -0.292 120.373 120.400 0.443 0.000 2.515 53 K HA -0.145 4.175 4.320 -0.000 0.000 0.196 53 K C 1.349 178.147 176.600 0.330 0.000 1.038 53 K CA 1.019 57.495 56.287 0.315 0.000 0.967 53 K CB -0.283 32.348 32.500 0.219 0.000 0.780 53 K HN 0.303 nan 8.250 nan 0.000 0.483 54 H N 0.515 119.706 119.070 0.202 0.000 2.436 54 H HA 0.067 4.623 4.556 -0.000 0.000 0.294 54 H C 1.841 177.334 175.328 0.276 0.000 1.048 54 H CA 0.730 56.881 56.048 0.172 0.000 1.353 54 H CB -0.014 29.776 29.762 0.048 0.000 1.414 54 H HN 0.063 nan 8.280 nan 0.000 0.536 55 I N 0.747 121.492 120.570 0.292 0.000 2.127 55 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 55 I C 2.019 178.248 176.117 0.187 0.000 1.075 55 I CA 1.368 62.778 61.300 0.184 0.000 1.334 55 I CB -0.259 37.784 38.000 0.071 0.000 1.040 55 I HN 0.184 nan 8.210 nan 0.000 0.405 56 K N -0.021 120.457 120.400 0.129 0.000 2.227 56 K HA -0.302 4.018 4.320 -0.000 0.000 0.208 56 K C 1.820 178.382 176.600 -0.063 0.000 1.045 56 K CA 2.135 58.410 56.287 -0.020 0.000 0.931 56 K CB -0.435 31.974 32.500 -0.150 0.000 0.721 56 K HN 0.511 nan 8.250 nan 0.000 0.469 57 H N -0.576 118.531 119.070 0.063 0.000 2.470 57 H HA 0.046 4.602 4.556 -0.000 0.000 0.289 57 H C 0.280 175.651 175.328 0.071 0.000 1.033 57 H CA 0.855 56.937 56.048 0.057 0.000 1.331 57 H CB 0.249 30.025 29.762 0.024 0.000 1.414 57 H HN -0.079 nan 8.280 nan 0.000 0.545 58 K N 0.927 121.440 120.400 0.187 0.000 2.961 58 K HA 0.110 4.430 4.320 -0.000 0.000 0.187 58 K C -0.252 176.386 176.600 0.063 0.000 1.110 58 K CA -0.330 56.011 56.287 0.090 0.000 0.968 58 K CB 0.028 32.564 32.500 0.061 0.000 1.287 58 K HN 0.386 nan 8.250 nan 0.000 0.578 59 Y N -0.813 119.496 120.300 0.015 0.000 2.475 59 Y HA 0.124 4.674 4.550 -0.000 0.000 0.289 59 Y C 1.105 177.005 175.900 -0.000 0.000 1.121 59 Y CA 0.535 58.636 58.100 0.001 0.000 1.257 59 Y CB 0.127 38.583 38.460 -0.008 0.000 1.026 59 Y HN 0.173 nan 8.280 nan 0.000 0.555 60 E N 1.141 120.774 120.200 -0.945 0.000 1.977 60 E HA -0.044 4.306 4.350 -0.000 0.000 0.201 60 E C 0.131 176.526 176.600 -0.342 0.000 0.976 60 E CA 1.192 57.103 56.400 -0.816 0.000 0.868 60 E CB -0.106 29.258 29.700 -0.561 0.000 0.816 60 E HN 0.394 nan 8.360 nan 0.000 0.522 61 N N 0.000 118.573 118.700 -0.211 0.000 1.763 61 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 61 N CA 0.000 52.979 53.050 -0.118 0.000 0.885 61 N CB 0.000 38.430 38.487 -0.096 0.000 1.341 61 N HN 0.000 nan 8.380 nan 0.000 0.667