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 3ag2_1_W DATA FIRST_RESID 1 DATA SEQUENCE FENRVAEKQK LFQEDNGLPV HLKGGATDNI LYRVTMTLCL GGTLYSLYCL DATA SEQUENCE GWASFPHK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.804 175.800 0.007 0.000 0.967 1 F CA 0.000 58.004 58.000 0.007 0.000 1.383 1 F CB 0.000 39.004 39.000 0.007 0.000 1.145 2 E N 0.783 121.072 120.200 0.148 0.000 2.222 2 E HA 0.282 4.632 4.350 0.000 0.000 0.267 2 E C -0.941 175.725 176.600 0.110 0.000 0.963 2 E CA -1.207 55.253 56.400 0.099 0.000 0.837 2 E CB 1.942 31.667 29.700 0.041 0.000 1.183 2 E HN 0.374 nan 8.360 nan 0.000 0.403 3 N N 2.009 120.757 118.700 0.080 0.000 2.402 3 N HA -0.000 4.740 4.740 0.000 0.000 0.252 3 N C -0.298 175.248 175.510 0.060 0.000 1.118 3 N CA -0.018 53.077 53.050 0.074 0.000 0.945 3 N CB 0.302 38.822 38.487 0.055 0.000 1.147 3 N HN 0.276 nan 8.380 nan 0.000 0.495 4 R N 3.282 123.823 120.500 0.068 0.000 2.586 4 R HA 0.150 4.490 4.340 0.000 0.000 0.306 4 R C 1.085 177.422 176.300 0.061 0.000 1.079 4 R CA -0.236 55.897 56.100 0.055 0.000 1.083 4 R CB -0.597 29.734 30.300 0.051 0.000 1.306 4 R HN 0.333 nan 8.270 nan 0.000 0.567 5 V N 0.988 120.938 119.914 0.060 0.000 2.358 5 V HA -0.236 3.884 4.120 0.000 0.000 0.246 5 V C 2.523 178.655 176.094 0.062 0.000 1.047 5 V CA 2.159 64.496 62.300 0.062 0.000 1.035 5 V CB -0.603 31.249 31.823 0.048 0.000 0.658 5 V HN 0.354 nan 8.190 nan 0.000 0.452 6 A N 0.082 122.931 122.820 0.048 0.000 1.927 6 A HA -0.313 4.007 4.320 0.000 0.000 0.220 6 A C 2.134 179.744 177.584 0.044 0.000 1.185 6 A CA 2.277 54.339 52.037 0.041 0.000 0.639 6 A CB -0.534 18.483 19.000 0.030 0.000 0.820 6 A HN 0.685 nan 8.150 nan 0.000 0.451 7 E N -0.570 119.655 120.200 0.042 0.000 2.150 7 E HA -0.155 4.195 4.350 0.000 0.000 0.193 7 E C 1.851 178.482 176.600 0.051 0.000 0.985 7 E CA 1.016 57.436 56.400 0.034 0.000 0.814 7 E CB -0.088 29.628 29.700 0.027 0.000 0.752 7 E HN 0.393 nan 8.360 nan 0.000 0.466 8 K N 0.969 121.429 120.400 0.099 0.000 2.116 8 K HA -0.050 4.270 4.320 0.000 0.000 0.203 8 K C 2.096 178.845 176.600 0.247 0.000 1.052 8 K CA 0.781 57.186 56.287 0.197 0.000 0.952 8 K CB -0.123 32.516 32.500 0.231 0.000 0.729 8 K HN 0.210 nan 8.250 nan 0.000 0.446 9 Q N 0.758 120.651 119.800 0.154 0.000 2.096 9 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 9 Q C 2.174 178.231 176.000 0.095 0.000 0.982 9 Q CA 1.625 57.506 55.803 0.129 0.000 0.850 9 Q CB -0.111 28.674 28.738 0.078 0.000 0.901 9 Q HN 0.243 nan 8.270 nan 0.000 0.422 10 K N 0.533 120.964 120.400 0.051 0.000 2.025 10 K HA -0.168 4.152 4.320 0.000 0.000 0.207 10 K C 2.085 178.667 176.600 -0.030 0.000 1.049 10 K CA 0.778 57.072 56.287 0.012 0.000 0.933 10 K CB -0.114 32.386 32.500 -0.000 0.000 0.714 10 K HN 0.090 nan 8.250 nan 0.000 0.438 11 L N 0.816 121.992 121.223 -0.078 0.000 1.989 11 L HA -0.136 4.204 4.340 0.000 0.000 0.211 11 L C 1.776 178.435 176.870 -0.352 0.000 1.071 11 L CA 1.834 56.522 54.840 -0.253 0.000 0.749 11 L CB -0.600 41.224 42.059 -0.390 0.000 0.890 11 L HN 0.178 nan 8.230 nan 0.000 0.431 12 F N -0.957 118.992 119.950 -0.001 0.000 2.748 12 F HA -0.000 4.527 4.527 0.000 0.000 0.299 12 F C 2.214 178.012 175.800 -0.003 0.000 1.154 12 F CA 0.568 58.567 58.000 -0.002 0.000 1.446 12 F CB -0.154 38.848 39.000 0.003 0.000 1.112 12 F HN 0.255 nan 8.300 nan 0.000 0.584 13 Q N -0.266 119.582 119.800 0.080 0.000 2.281 13 Q HA 0.022 4.362 4.340 0.000 0.000 0.215 13 Q C 0.445 176.452 176.000 0.011 0.000 0.867 13 Q CA -0.179 55.657 55.803 0.055 0.000 0.940 13 Q CB 0.367 29.136 28.738 0.051 0.000 1.111 13 Q HN 0.324 nan 8.270 nan 0.000 0.513 14 E N 2.033 122.218 120.200 -0.024 0.000 2.529 14 E HA -0.129 4.221 4.350 0.000 0.000 0.259 14 E C -0.611 175.973 176.600 -0.026 0.000 0.966 14 E CA -0.011 56.367 56.400 -0.037 0.000 0.937 14 E CB 0.458 30.115 29.700 -0.072 0.000 0.923 14 E HN -0.054 nan 8.360 nan 0.000 0.468 15 D N 3.771 124.159 120.400 -0.019 0.000 2.551 15 D HA 0.014 4.654 4.640 0.000 0.000 0.223 15 D C -0.195 176.093 176.300 -0.020 0.000 1.144 15 D CA -0.244 53.748 54.000 -0.013 0.000 1.025 15 D CB -0.351 40.444 40.800 -0.008 0.000 1.085 15 D HN 0.451 nan 8.370 nan 0.000 0.506 16 N N 1.371 120.055 118.700 -0.026 0.000 2.200 16 N HA 0.150 4.890 4.740 0.000 0.000 0.224 16 N C 1.444 176.938 175.510 -0.028 0.000 1.179 16 N CA 0.059 53.090 53.050 -0.031 0.000 0.877 16 N CB 0.337 38.797 38.487 -0.046 0.000 1.072 16 N HN 0.244 nan 8.380 nan 0.000 0.519 17 G N 0.386 109.175 108.800 -0.019 0.000 2.205 17 G HA2 -0.326 3.634 3.960 0.000 0.000 0.269 17 G HA3 -0.326 3.634 3.960 0.000 0.000 0.269 17 G C -0.118 174.767 174.900 -0.025 0.000 0.977 17 G CA 0.625 45.715 45.100 -0.017 0.000 0.652 17 G HN 0.401 nan 8.290 nan 0.000 0.539 18 L N 2.438 123.639 121.223 -0.037 0.000 2.453 18 L HA 0.273 4.613 4.340 0.000 0.000 0.272 18 L C -0.812 176.035 176.870 -0.038 0.000 1.182 18 L CA -1.498 53.307 54.840 -0.059 0.000 0.858 18 L CB 0.295 42.309 42.059 -0.075 0.000 1.120 18 L HN 0.075 nan 8.230 nan 0.000 0.474 19 P HA -0.032 nan 4.420 nan 0.000 0.274 19 P C 0.682 177.990 177.300 0.013 0.000 1.246 19 P CA -0.322 62.780 63.100 0.004 0.000 0.795 19 P CB 1.366 33.099 31.700 0.054 0.000 1.006 20 V N 1.730 121.707 119.914 0.104 0.000 2.594 20 V HA -0.221 3.899 4.120 0.000 0.000 0.253 20 V C 2.306 178.479 176.094 0.132 0.000 1.069 20 V CA 2.123 64.499 62.300 0.126 0.000 1.082 20 V CB -1.641 30.238 31.823 0.093 0.000 0.680 20 V HN 0.685 nan 8.190 nan 0.000 0.469 21 H N -0.759 118.332 119.070 0.036 0.000 2.546 21 H HA 0.048 4.604 4.556 0.000 0.000 0.277 21 H C 1.421 176.773 175.328 0.041 0.000 1.004 21 H CA 1.148 57.217 56.048 0.034 0.000 1.231 21 H CB -0.176 29.594 29.762 0.014 0.000 1.382 21 H HN 0.519 nan 8.280 nan 0.000 0.580 22 L N 0.020 121.035 121.223 -0.348 0.000 3.016 22 L HA 0.210 4.550 4.340 0.000 0.000 0.267 22 L C 1.988 178.806 176.870 -0.086 0.000 1.182 22 L CA -0.064 54.626 54.840 -0.250 0.000 0.997 22 L CB 0.426 42.234 42.059 -0.418 0.000 1.354 22 L HN 0.009 nan 8.230 nan 0.000 0.569 23 K N 0.844 121.256 120.400 0.021 0.000 2.486 23 K HA 0.027 4.347 4.320 0.000 0.000 0.194 23 K C 1.810 178.363 176.600 -0.079 0.000 1.033 23 K CA 0.745 57.043 56.287 0.019 0.000 1.004 23 K CB 0.159 32.749 32.500 0.151 0.000 0.798 23 K HN 0.289 nan 8.250 nan 0.000 0.495 24 G N -0.206 108.649 108.800 0.092 0.000 2.712 24 G HA2 0.273 4.233 3.960 0.000 0.000 0.212 24 G HA3 0.273 4.233 3.960 0.000 0.000 0.212 24 G C 0.504 175.375 174.900 -0.049 0.000 1.142 24 G CA 0.336 45.448 45.100 0.020 0.000 0.789 24 G HN 0.554 nan 8.290 nan 0.000 0.535 25 G N -1.316 107.459 108.800 -0.042 0.000 2.342 25 G HA2 0.325 4.285 3.960 0.000 0.000 0.220 25 G HA3 0.325 4.285 3.960 0.000 0.000 0.220 25 G C 0.875 175.767 174.900 -0.013 0.000 1.243 25 G CA 0.267 45.342 45.100 -0.042 0.000 1.083 25 G HN 0.953 nan 8.290 nan 0.000 0.500 26 A N -1.283 121.532 122.820 -0.007 0.000 2.014 26 A HA 0.266 4.586 4.320 0.000 0.000 0.218 26 A C 2.466 180.065 177.584 0.025 0.000 1.163 26 A CA 2.861 54.901 52.037 0.005 0.000 0.652 26 A CB -0.856 18.145 19.000 0.001 0.000 0.808 26 A HN 1.357 nan 8.150 nan 0.000 0.449 27 T N 0.520 115.092 114.554 0.029 0.000 2.759 27 T HA -0.140 4.210 4.350 0.000 0.000 0.269 27 T C 1.410 176.150 174.700 0.066 0.000 1.042 27 T CA 1.750 63.877 62.100 0.044 0.000 1.140 27 T CB -0.414 68.481 68.868 0.045 0.000 0.864 27 T HN 0.481 nan 8.240 nan 0.000 0.455 28 D N 0.949 121.389 120.400 0.067 0.000 2.144 28 D HA -0.049 4.591 4.640 0.000 0.000 0.199 28 D C 2.194 178.567 176.300 0.121 0.000 0.984 28 D CA 0.764 54.818 54.000 0.090 0.000 0.834 28 D CB -0.354 40.479 40.800 0.055 0.000 0.955 28 D HN 0.427 nan 8.370 nan 0.000 0.465 29 N N 0.280 119.032 118.700 0.086 0.000 2.106 29 N HA -0.061 4.679 4.740 0.000 0.000 0.188 29 N C 2.123 177.734 175.510 0.168 0.000 1.029 29 N CA 0.642 53.767 53.050 0.124 0.000 0.848 29 N CB 0.032 38.556 38.487 0.062 0.000 1.007 29 N HN 0.218 nan 8.380 nan 0.000 0.423 30 I N 1.133 121.763 120.570 0.101 0.000 2.127 30 I HA -0.266 3.904 4.170 0.000 0.000 0.241 30 I C 2.366 178.531 176.117 0.080 0.000 1.075 30 I CA 0.934 62.281 61.300 0.078 0.000 1.334 30 I CB -0.270 37.760 38.000 0.050 0.000 1.040 30 I HN 0.079 nan 8.210 nan 0.000 0.405 31 L N 0.169 121.449 121.223 0.095 0.000 2.046 31 L HA -0.248 4.092 4.340 0.000 0.000 0.208 31 L C 2.488 179.416 176.870 0.096 0.000 1.077 31 L CA 1.815 56.704 54.840 0.082 0.000 0.747 31 L CB -1.064 41.051 42.059 0.094 0.000 0.896 31 L HN 0.282 nan 8.230 nan 0.000 0.432 32 Y N 0.328 120.664 120.300 0.059 0.000 2.097 32 Y HA -0.287 4.263 4.550 0.000 0.000 0.282 32 Y C 2.707 178.638 175.900 0.052 0.000 1.152 32 Y CA 2.004 60.150 58.100 0.077 0.000 1.136 32 Y CB -0.246 38.287 38.460 0.122 0.000 0.975 32 Y HN 0.092 nan 8.280 nan 0.000 0.498 33 R N -0.493 119.948 120.500 -0.098 0.000 2.092 33 R HA -0.111 4.229 4.340 0.000 0.000 0.231 33 R C 2.246 178.444 176.300 -0.170 0.000 1.119 33 R CA 1.376 57.358 56.100 -0.195 0.000 0.970 33 R CB -0.553 29.760 30.300 0.021 0.000 0.864 33 R HN 0.290 nan 8.270 nan 0.000 0.440 34 V N 0.542 120.402 119.914 -0.090 0.000 2.255 34 V HA -0.306 3.814 4.120 0.000 0.000 0.247 34 V C 2.091 178.124 176.094 -0.102 0.000 1.051 34 V CA 2.384 64.641 62.300 -0.072 0.000 1.018 34 V CB -0.628 31.176 31.823 -0.032 0.000 0.641 34 V HN 0.436 nan 8.190 nan 0.000 0.445 35 T N -0.375 114.105 114.554 -0.124 0.000 2.652 35 T HA -0.292 4.058 4.350 0.000 0.000 0.267 35 T C 1.875 176.475 174.700 -0.167 0.000 1.039 35 T CA 2.254 64.282 62.100 -0.120 0.000 1.153 35 T CB -0.363 68.447 68.868 -0.097 0.000 0.863 35 T HN 0.300 nan 8.240 nan 0.000 0.428 36 M N 1.208 120.619 119.600 -0.315 0.000 2.175 36 M HA -0.031 4.449 4.480 0.000 0.000 0.264 36 M C 2.249 178.451 176.300 -0.164 0.000 1.063 36 M CA 1.528 56.653 55.300 -0.292 0.000 1.119 36 M CB -1.050 31.222 32.600 -0.546 0.000 1.377 36 M HN 0.120 nan 8.290 nan 0.000 0.415 37 T N 0.634 115.097 114.554 -0.151 0.000 2.777 37 T HA -0.066 4.284 4.350 0.000 0.000 0.266 37 T C 1.793 176.456 174.700 -0.061 0.000 1.040 37 T CA 1.498 63.546 62.100 -0.086 0.000 1.141 37 T CB -0.340 68.484 68.868 -0.074 0.000 0.868 37 T HN 0.370 nan 8.240 nan 0.000 0.444 38 L N 0.298 121.483 121.223 -0.063 0.000 2.083 38 L HA -0.116 4.224 4.340 0.000 0.000 0.209 38 L C 2.851 179.708 176.870 -0.022 0.000 1.083 38 L CA 0.908 55.725 54.840 -0.039 0.000 0.752 38 L CB -0.720 41.318 42.059 -0.035 0.000 0.899 38 L HN 0.388 nan 8.230 nan 0.000 0.433 39 C N -0.250 119.030 119.300 -0.033 0.000 2.453 39 C HA -0.093 4.367 4.460 0.000 0.000 0.277 39 C C 2.753 177.743 174.990 0.001 0.000 1.262 39 C CA 0.337 59.346 59.018 -0.014 0.000 1.718 39 C CB -0.658 27.065 27.740 -0.027 0.000 2.031 39 C HN 0.411 nan 8.230 nan 0.000 0.480 40 L N 0.858 122.074 121.223 -0.012 0.000 2.005 40 L HA -0.016 4.324 4.340 0.000 0.000 0.207 40 L C 2.874 179.757 176.870 0.021 0.000 1.072 40 L CA 1.848 56.690 54.840 0.004 0.000 0.744 40 L CB -1.392 40.663 42.059 -0.007 0.000 0.895 40 L HN 0.481 nan 8.230 nan 0.000 0.433 41 G N -0.053 108.753 108.800 0.008 0.000 2.491 41 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 41 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 41 G C 1.597 176.541 174.900 0.072 0.000 1.180 41 G CA 0.879 45.991 45.100 0.019 0.000 0.774 41 G HN 0.492 nan 8.290 nan 0.000 0.562 42 G N 0.018 108.861 108.800 0.070 0.000 2.446 42 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 42 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 42 G C 1.862 176.849 174.900 0.146 0.000 1.168 42 G CA 1.838 47.014 45.100 0.128 0.000 0.771 42 G HN 0.410 nan 8.290 nan 0.000 0.551 43 T N 1.058 115.665 114.554 0.089 0.000 2.777 43 T HA 0.044 4.394 4.350 0.000 0.000 0.266 43 T C 2.405 177.163 174.700 0.097 0.000 1.040 43 T CA 0.637 62.783 62.100 0.075 0.000 1.141 43 T CB -0.156 68.742 68.868 0.049 0.000 0.868 43 T HN 0.118 nan 8.240 nan 0.000 0.444 44 L N -0.171 121.117 121.223 0.107 0.000 2.017 44 L HA -0.131 4.209 4.340 0.000 0.000 0.208 44 L C 2.427 179.419 176.870 0.205 0.000 1.073 44 L CA 1.617 56.531 54.840 0.123 0.000 0.745 44 L CB -0.529 41.587 42.059 0.094 0.000 0.894 44 L HN 0.268 nan 8.230 nan 0.000 0.432 45 Y N 0.979 121.317 120.300 0.064 0.000 2.193 45 Y HA -0.320 4.230 4.550 0.000 0.000 0.285 45 Y C 2.937 178.926 175.900 0.148 0.000 1.166 45 Y CA 1.457 59.621 58.100 0.106 0.000 1.181 45 Y CB -0.515 37.980 38.460 0.060 0.000 0.976 45 Y HN 0.323 nan 8.280 nan 0.000 0.520 46 S N -0.662 115.059 115.700 0.035 0.000 2.428 46 S HA -0.145 4.325 4.470 0.000 0.000 0.230 46 S C 2.055 176.632 174.600 -0.038 0.000 1.014 46 S CA 1.195 59.337 58.200 -0.097 0.000 0.957 46 S CB -0.911 62.276 63.200 -0.023 0.000 0.784 46 S HN 0.504 nan 8.310 nan 0.000 0.499 47 L N -0.331 120.922 121.223 0.050 0.000 2.056 47 L HA -0.033 4.307 4.340 0.000 0.000 0.207 47 L C 2.634 179.574 176.870 0.116 0.000 1.078 47 L CA 1.781 56.666 54.840 0.076 0.000 0.749 47 L CB -0.770 41.347 42.059 0.097 0.000 0.901 47 L HN 0.335 nan 8.230 nan 0.000 0.433 48 Y N 0.349 120.669 120.300 0.034 0.000 2.114 48 Y HA -0.345 4.205 4.550 0.000 0.000 0.282 48 Y C 2.650 178.580 175.900 0.051 0.000 1.165 48 Y CA 1.557 59.697 58.100 0.067 0.000 1.148 48 Y CB -0.703 37.826 38.460 0.114 0.000 0.972 48 Y HN 0.162 nan 8.280 nan 0.000 0.504 49 C N 0.200 119.359 119.300 -0.235 0.000 2.425 49 C HA -0.169 4.291 4.460 0.000 0.000 0.277 49 C C 2.887 177.834 174.990 -0.071 0.000 1.280 49 C CA 1.033 59.883 59.018 -0.280 0.000 1.744 49 C CB -1.545 25.988 27.740 -0.344 0.000 1.989 49 C HN 0.706 nan 8.230 nan 0.000 0.491 50 L N 1.100 122.298 121.223 -0.041 0.000 1.989 50 L HA -0.125 4.215 4.340 0.000 0.000 0.211 50 L C 2.616 179.511 176.870 0.042 0.000 1.071 50 L CA 2.193 57.036 54.840 0.006 0.000 0.749 50 L CB -1.097 40.965 42.059 0.005 0.000 0.890 50 L HN 0.475 nan 8.230 nan 0.000 0.431 51 G N -1.061 107.774 108.800 0.057 0.000 2.440 51 G HA2 -0.360 3.600 3.960 0.000 0.000 0.218 51 G HA3 -0.360 3.600 3.960 0.000 0.000 0.218 51 G C 1.207 176.229 174.900 0.202 0.000 1.154 51 G CA 0.783 45.967 45.100 0.140 0.000 0.767 51 G HN 0.609 nan 8.290 nan 0.000 0.552 52 W N 1.528 122.763 121.300 -0.107 0.000 2.354 52 W HA 0.061 4.721 4.660 0.000 0.000 0.315 52 W C 2.801 179.407 176.519 0.145 0.000 1.206 52 W CA 2.321 59.651 57.345 -0.024 0.000 1.290 52 W CB -0.179 29.107 29.460 -0.290 0.000 1.152 52 W HN 0.217 nan 8.180 nan 0.000 0.489 53 A N -0.734 122.269 122.820 0.304 0.000 2.121 53 A HA -0.119 4.201 4.320 0.000 0.000 0.218 53 A C 1.900 179.454 177.584 -0.051 0.000 1.154 53 A CA 1.812 53.948 52.037 0.164 0.000 0.679 53 A CB -0.918 18.191 19.000 0.181 0.000 0.795 53 A HN 0.245 nan 8.150 nan 0.000 0.458 54 S N -1.229 114.416 115.700 -0.093 0.000 2.461 54 S HA 0.196 4.666 4.470 0.000 0.000 0.228 54 S C -0.028 174.192 174.600 -0.633 0.000 1.005 54 S CA 0.382 58.381 58.200 -0.335 0.000 0.942 54 S CB -0.236 62.736 63.200 -0.380 0.000 0.776 54 S HN 0.463 nan 8.310 nan 0.000 0.514 55 F N 1.617 121.410 119.950 -0.262 0.000 2.538 55 F HA 0.461 4.988 4.527 0.000 0.000 0.325 55 F C -2.291 173.170 175.800 -0.565 0.000 1.066 55 F CA -2.681 55.098 58.000 -0.370 0.000 0.946 55 F CB 0.812 39.584 39.000 -0.380 0.000 1.199 55 F HN -0.157 nan 8.300 nan 0.000 0.473 56 P HA 0.125 nan 4.420 nan 0.000 0.275 56 P C -0.795 176.115 177.300 -0.651 0.000 1.227 56 P CA -0.113 62.782 63.100 -0.342 0.000 0.781 56 P CB 0.591 32.183 31.700 -0.180 0.000 0.906 57 H N 1.236 120.174 119.070 -0.220 0.000 2.550 57 H HA 0.158 4.714 4.556 0.000 0.000 0.304 57 H C 0.552 175.845 175.328 -0.059 0.000 1.086 57 H CA -0.432 55.517 56.048 -0.164 0.000 1.089 57 H CB -0.089 29.550 29.762 -0.206 0.000 1.528 57 H HN 0.240 nan 8.280 nan 0.000 0.539 58 K N 0.000 120.368 120.400 -0.054 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 58 K CB 0.000 32.476 32.500 -0.039 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543