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 3ag3_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 0.006 0.000 1.383 1 F CB 0.000 39.004 39.000 0.007 0.000 1.145 2 E N 0.475 120.787 120.200 0.187 0.000 2.244 2 E HA 0.297 4.647 4.350 0.000 0.000 0.266 2 E C -1.138 175.524 176.600 0.104 0.000 0.914 2 E CA -1.226 55.239 56.400 0.108 0.000 0.794 2 E CB 1.634 31.371 29.700 0.062 0.000 1.210 2 E HN 0.414 nan 8.360 nan 0.000 0.414 3 N N 2.202 120.944 118.700 0.071 0.000 2.402 3 N HA 0.015 4.755 4.740 0.000 0.000 0.259 3 N C -0.431 175.109 175.510 0.049 0.000 1.167 3 N CA 0.127 53.210 53.050 0.055 0.000 0.949 3 N CB 0.342 38.854 38.487 0.041 0.000 1.212 3 N HN 0.315 nan 8.380 nan 0.000 0.493 4 R N 3.181 123.712 120.500 0.052 0.000 2.552 4 R HA 0.142 4.482 4.340 0.000 0.000 0.314 4 R C 1.247 177.576 176.300 0.049 0.000 1.041 4 R CA -0.250 55.879 56.100 0.049 0.000 1.076 4 R CB -0.519 29.814 30.300 0.055 0.000 1.290 4 R HN 0.333 nan 8.270 nan 0.000 0.563 5 V N 1.140 121.079 119.914 0.042 0.000 2.287 5 V HA -0.298 3.822 4.120 0.000 0.000 0.248 5 V C 2.518 178.643 176.094 0.051 0.000 1.053 5 V CA 2.321 64.647 62.300 0.043 0.000 1.027 5 V CB -0.666 31.174 31.823 0.028 0.000 0.646 5 V HN 0.353 nan 8.190 nan 0.000 0.447 6 A N -0.423 122.421 122.820 0.040 0.000 1.986 6 A HA -0.306 4.014 4.320 0.000 0.000 0.220 6 A C 2.149 179.759 177.584 0.042 0.000 1.171 6 A CA 2.227 54.287 52.037 0.038 0.000 0.640 6 A CB -0.491 18.526 19.000 0.028 0.000 0.811 6 A HN 0.692 nan 8.150 nan 0.000 0.451 7 E N -0.503 119.723 120.200 0.044 0.000 2.072 7 E HA -0.134 4.216 4.350 0.000 0.000 0.190 7 E C 1.880 178.514 176.600 0.056 0.000 0.982 7 E CA 0.967 57.389 56.400 0.038 0.000 0.803 7 E CB -0.079 29.641 29.700 0.033 0.000 0.755 7 E HN 0.373 nan 8.360 nan 0.000 0.453 8 K N 0.922 121.383 120.400 0.101 0.000 2.148 8 K HA -0.114 4.206 4.320 0.000 0.000 0.204 8 K C 2.062 178.815 176.600 0.255 0.000 1.050 8 K CA 0.990 57.402 56.287 0.207 0.000 0.942 8 K CB -0.117 32.521 32.500 0.230 0.000 0.724 8 K HN 0.242 nan 8.250 nan 0.000 0.446 9 Q N 0.592 120.482 119.800 0.149 0.000 2.079 9 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 9 Q C 2.181 178.240 176.000 0.099 0.000 0.974 9 Q CA 1.275 57.157 55.803 0.132 0.000 0.840 9 Q CB -0.048 28.735 28.738 0.074 0.000 0.898 9 Q HN 0.232 nan 8.270 nan 0.000 0.430 10 K N 0.723 121.156 120.400 0.055 0.000 2.002 10 K HA -0.205 4.115 4.320 0.000 0.000 0.209 10 K C 2.081 178.669 176.600 -0.020 0.000 1.048 10 K CA 1.085 57.382 56.287 0.016 0.000 0.930 10 K CB -0.162 32.340 32.500 0.003 0.000 0.714 10 K HN 0.098 nan 8.250 nan 0.000 0.438 11 L N 0.500 121.685 121.223 -0.064 0.000 2.012 11 L HA -0.128 4.212 4.340 0.000 0.000 0.210 11 L C 1.814 178.488 176.870 -0.325 0.000 1.073 11 L CA 1.783 56.485 54.840 -0.230 0.000 0.748 11 L CB -0.440 41.401 42.059 -0.363 0.000 0.891 11 L HN 0.175 nan 8.230 nan 0.000 0.431 12 F N -0.976 118.970 119.950 -0.008 0.000 2.780 12 F HA 0.017 4.544 4.527 0.000 0.000 0.299 12 F C 2.180 177.974 175.800 -0.010 0.000 1.146 12 F CA 0.510 58.504 58.000 -0.010 0.000 1.428 12 F CB -0.090 38.906 39.000 -0.006 0.000 1.115 12 F HN 0.234 nan 8.300 nan 0.000 0.583 13 Q N -0.260 119.597 119.800 0.094 0.000 2.282 13 Q HA 0.017 4.357 4.340 0.000 0.000 0.206 13 Q C 0.438 176.445 176.000 0.011 0.000 0.878 13 Q CA -0.164 55.674 55.803 0.058 0.000 0.944 13 Q CB 0.330 29.100 28.738 0.052 0.000 1.100 13 Q HN 0.321 nan 8.270 nan 0.000 0.509 14 E N 2.010 122.195 120.200 -0.024 0.000 2.608 14 E HA -0.137 4.213 4.350 0.000 0.000 0.259 14 E C -0.583 176.001 176.600 -0.027 0.000 0.951 14 E CA 0.026 56.403 56.400 -0.038 0.000 0.945 14 E CB 0.434 30.089 29.700 -0.074 0.000 0.916 14 E HN -0.030 nan 8.360 nan 0.000 0.477 15 D N 3.636 124.024 120.400 -0.021 0.000 2.551 15 D HA 0.017 4.657 4.640 0.000 0.000 0.223 15 D C -0.186 176.100 176.300 -0.022 0.000 1.144 15 D CA -0.205 53.785 54.000 -0.015 0.000 1.025 15 D CB -0.385 40.409 40.800 -0.010 0.000 1.085 15 D HN 0.420 nan 8.370 nan 0.000 0.506 16 N N 1.175 119.858 118.700 -0.029 0.000 2.177 16 N HA 0.158 4.898 4.740 0.000 0.000 0.218 16 N C 1.447 176.936 175.510 -0.034 0.000 1.182 16 N CA 0.051 53.079 53.050 -0.036 0.000 0.882 16 N CB 0.394 38.850 38.487 -0.052 0.000 1.052 16 N HN 0.224 nan 8.380 nan 0.000 0.519 17 G N 0.312 109.096 108.800 -0.026 0.000 2.196 17 G HA2 -0.315 3.645 3.960 0.000 0.000 0.268 17 G HA3 -0.315 3.645 3.960 0.000 0.000 0.268 17 G C -0.210 174.669 174.900 -0.036 0.000 0.975 17 G CA 0.656 45.741 45.100 -0.025 0.000 0.648 17 G HN 0.373 nan 8.290 nan 0.000 0.538 18 L N 2.115 123.309 121.223 -0.048 0.000 2.417 18 L HA 0.404 4.744 4.340 0.000 0.000 0.268 18 L C -0.914 175.914 176.870 -0.070 0.000 1.158 18 L CA -1.803 52.990 54.840 -0.079 0.000 0.819 18 L CB 0.709 42.712 42.059 -0.094 0.000 1.112 18 L HN 0.050 nan 8.230 nan 0.000 0.458 19 P HA 0.026 nan 4.420 nan 0.000 0.278 19 P C 0.619 177.873 177.300 -0.078 0.000 1.258 19 P CA -0.449 62.613 63.100 -0.064 0.000 0.811 19 P CB 1.647 33.330 31.700 -0.029 0.000 1.063 20 V N 1.327 121.270 119.914 0.048 0.000 2.594 20 V HA -0.217 3.903 4.120 0.000 0.000 0.253 20 V C 2.264 178.416 176.094 0.098 0.000 1.069 20 V CA 2.098 64.454 62.300 0.093 0.000 1.082 20 V CB -1.638 30.234 31.823 0.082 0.000 0.680 20 V HN 0.660 nan 8.190 nan 0.000 0.469 21 H N -1.147 117.942 119.070 0.031 0.000 2.555 21 H HA 0.095 4.651 4.556 0.000 0.000 0.269 21 H C 1.458 176.808 175.328 0.036 0.000 0.988 21 H CA 0.813 56.879 56.048 0.030 0.000 1.178 21 H CB -0.093 29.673 29.762 0.006 0.000 1.373 21 H HN 0.500 nan 8.280 nan 0.000 0.588 22 L N 0.079 121.090 121.223 -0.353 0.000 2.858 22 L HA 0.198 4.538 4.340 0.000 0.000 0.251 22 L C 1.992 178.807 176.870 -0.091 0.000 1.149 22 L CA -0.047 54.652 54.840 -0.236 0.000 0.955 22 L CB 0.406 42.235 42.059 -0.385 0.000 1.289 22 L HN 0.013 nan 8.230 nan 0.000 0.542 23 K N 0.803 121.208 120.400 0.009 0.000 2.432 23 K HA 0.016 4.336 4.320 0.000 0.000 0.196 23 K C 1.813 178.335 176.600 -0.131 0.000 1.038 23 K CA 0.779 57.064 56.287 -0.004 0.000 0.986 23 K CB 0.157 32.738 32.500 0.135 0.000 0.782 23 K HN 0.295 nan 8.250 nan 0.000 0.485 24 G N -0.259 108.570 108.800 0.048 0.000 2.712 24 G HA2 0.284 4.244 3.960 0.000 0.000 0.212 24 G HA3 0.284 4.244 3.960 0.000 0.000 0.212 24 G C 0.430 175.284 174.900 -0.077 0.000 1.142 24 G CA 0.346 45.421 45.100 -0.042 0.000 0.789 24 G HN 0.529 nan 8.290 nan 0.000 0.535 25 G N -1.633 107.136 108.800 -0.052 0.000 2.316 25 G HA2 0.375 4.335 3.960 0.000 0.000 0.349 25 G HA3 0.375 4.335 3.960 0.000 0.000 0.349 25 G C 0.828 175.720 174.900 -0.013 0.000 1.274 25 G CA 0.192 45.264 45.100 -0.046 0.000 1.018 25 G HN 0.905 nan 8.290 nan 0.000 0.486 26 A N -1.149 121.666 122.820 -0.009 0.000 1.972 26 A HA 0.151 4.471 4.320 0.000 0.000 0.219 26 A C 2.494 180.093 177.584 0.026 0.000 1.169 26 A CA 3.091 55.132 52.037 0.006 0.000 0.635 26 A CB -0.973 18.029 19.000 0.004 0.000 0.810 26 A HN 1.421 nan 8.150 nan 0.000 0.446 27 T N 0.229 114.800 114.554 0.029 0.000 2.803 27 T HA -0.128 4.222 4.350 0.000 0.000 0.269 27 T C 1.408 176.147 174.700 0.065 0.000 1.052 27 T CA 1.656 63.782 62.100 0.043 0.000 1.136 27 T CB -0.402 68.490 68.868 0.040 0.000 0.864 27 T HN 0.492 nan 8.240 nan 0.000 0.467 28 D N 1.032 121.472 120.400 0.068 0.000 2.117 28 D HA -0.034 4.606 4.640 0.000 0.000 0.198 28 D C 2.202 178.579 176.300 0.129 0.000 0.982 28 D CA 0.777 54.835 54.000 0.097 0.000 0.828 28 D CB -0.385 40.459 40.800 0.072 0.000 0.967 28 D HN 0.422 nan 8.370 nan 0.000 0.464 29 N N 0.401 119.157 118.700 0.094 0.000 2.142 29 N HA -0.081 4.659 4.740 0.000 0.000 0.186 29 N C 2.101 177.718 175.510 0.177 0.000 1.023 29 N CA 0.576 53.708 53.050 0.137 0.000 0.852 29 N CB 0.086 38.618 38.487 0.074 0.000 0.998 29 N HN 0.229 nan 8.380 nan 0.000 0.424 30 I N 1.033 121.669 120.570 0.109 0.000 2.127 30 I HA -0.264 3.906 4.170 0.000 0.000 0.241 30 I C 2.375 178.542 176.117 0.083 0.000 1.075 30 I CA 0.889 62.239 61.300 0.082 0.000 1.334 30 I CB -0.210 37.821 38.000 0.051 0.000 1.040 30 I HN 0.071 nan 8.210 nan 0.000 0.405 31 L N 0.128 121.408 121.223 0.096 0.000 2.083 31 L HA -0.262 4.078 4.340 0.000 0.000 0.209 31 L C 2.464 179.395 176.870 0.101 0.000 1.083 31 L CA 1.834 56.724 54.840 0.083 0.000 0.752 31 L CB -0.955 41.159 42.059 0.091 0.000 0.899 31 L HN 0.290 nan 8.230 nan 0.000 0.433 32 Y N 0.234 120.568 120.300 0.057 0.000 2.145 32 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 32 Y C 2.601 178.528 175.900 0.045 0.000 1.145 32 Y CA 1.825 59.966 58.100 0.067 0.000 1.148 32 Y CB -0.215 38.314 38.460 0.116 0.000 0.981 32 Y HN 0.108 nan 8.280 nan 0.000 0.507 33 R N -0.573 119.879 120.500 -0.081 0.000 2.115 33 R HA -0.087 4.253 4.340 0.000 0.000 0.230 33 R C 2.207 178.398 176.300 -0.181 0.000 1.111 33 R CA 1.350 57.328 56.100 -0.203 0.000 0.976 33 R CB -0.495 29.813 30.300 0.014 0.000 0.870 33 R HN 0.278 nan 8.270 nan 0.000 0.445 34 V N 0.505 120.361 119.914 -0.096 0.000 2.358 34 V HA -0.233 3.887 4.120 0.000 0.000 0.246 34 V C 2.074 178.106 176.094 -0.104 0.000 1.047 34 V CA 2.148 64.402 62.300 -0.076 0.000 1.035 34 V CB -0.480 31.323 31.823 -0.034 0.000 0.658 34 V HN 0.392 nan 8.190 nan 0.000 0.452 35 T N -0.213 114.267 114.554 -0.123 0.000 2.674 35 T HA -0.280 4.070 4.350 0.000 0.000 0.265 35 T C 1.898 176.498 174.700 -0.166 0.000 1.039 35 T CA 2.216 64.246 62.100 -0.117 0.000 1.150 35 T CB -0.343 68.470 68.868 -0.091 0.000 0.864 35 T HN 0.306 nan 8.240 nan 0.000 0.427 36 M N 1.281 120.688 119.600 -0.321 0.000 2.108 36 M HA -0.105 4.375 4.480 0.000 0.000 0.261 36 M C 2.242 178.439 176.300 -0.172 0.000 1.066 36 M CA 1.620 56.736 55.300 -0.307 0.000 1.107 36 M CB -0.967 31.299 32.600 -0.558 0.000 1.356 36 M HN 0.145 nan 8.290 nan 0.000 0.406 37 T N 0.605 115.065 114.554 -0.157 0.000 2.708 37 T HA -0.115 4.235 4.350 0.000 0.000 0.266 37 T C 1.779 176.441 174.700 -0.064 0.000 1.037 37 T CA 1.688 63.733 62.100 -0.091 0.000 1.146 37 T CB -0.424 68.398 68.868 -0.076 0.000 0.865 37 T HN 0.380 nan 8.240 nan 0.000 0.435 38 L N 0.298 121.483 121.223 -0.064 0.000 2.046 38 L HA -0.104 4.236 4.340 0.000 0.000 0.208 38 L C 2.906 179.761 176.870 -0.025 0.000 1.077 38 L CA 0.887 55.703 54.840 -0.040 0.000 0.747 38 L CB -0.689 41.348 42.059 -0.037 0.000 0.896 38 L HN 0.387 nan 8.230 nan 0.000 0.432 39 C N -0.186 119.092 119.300 -0.036 0.000 2.453 39 C HA -0.128 4.332 4.460 0.000 0.000 0.277 39 C C 2.747 177.735 174.990 -0.003 0.000 1.262 39 C CA 0.482 59.489 59.018 -0.017 0.000 1.718 39 C CB -0.740 26.982 27.740 -0.030 0.000 2.031 39 C HN 0.417 nan 8.230 nan 0.000 0.480 40 L N 0.796 122.010 121.223 -0.015 0.000 2.056 40 L HA -0.011 4.329 4.340 0.000 0.000 0.207 40 L C 2.834 179.716 176.870 0.020 0.000 1.078 40 L CA 1.793 56.634 54.840 0.002 0.000 0.749 40 L CB -1.181 40.873 42.059 -0.008 0.000 0.901 40 L HN 0.500 nan 8.230 nan 0.000 0.433 41 G N -0.315 108.490 108.800 0.009 0.000 2.404 41 G HA2 -0.175 3.785 3.960 0.000 0.000 0.215 41 G HA3 -0.175 3.785 3.960 0.000 0.000 0.215 41 G C 1.614 176.553 174.900 0.065 0.000 1.174 41 G CA 0.704 45.816 45.100 0.019 0.000 0.780 41 G HN 0.471 nan 8.290 nan 0.000 0.537 42 G N 0.270 109.106 108.800 0.059 0.000 2.440 42 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 42 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 42 G C 1.848 176.829 174.900 0.135 0.000 1.154 42 G CA 1.796 46.967 45.100 0.117 0.000 0.767 42 G HN 0.388 nan 8.290 nan 0.000 0.552 43 T N 1.236 115.839 114.554 0.082 0.000 2.777 43 T HA 0.008 4.358 4.350 0.000 0.000 0.266 43 T C 2.420 177.173 174.700 0.089 0.000 1.040 43 T CA 0.748 62.890 62.100 0.070 0.000 1.141 43 T CB -0.170 68.724 68.868 0.044 0.000 0.868 43 T HN 0.137 nan 8.240 nan 0.000 0.444 44 L N -0.243 121.041 121.223 0.102 0.000 2.012 44 L HA -0.130 4.210 4.340 0.000 0.000 0.210 44 L C 2.412 179.398 176.870 0.193 0.000 1.073 44 L CA 1.573 56.487 54.840 0.122 0.000 0.748 44 L CB -0.574 41.546 42.059 0.102 0.000 0.891 44 L HN 0.250 nan 8.230 nan 0.000 0.431 45 Y N 1.008 121.345 120.300 0.062 0.000 2.151 45 Y HA -0.342 4.208 4.550 0.000 0.000 0.284 45 Y C 2.975 178.964 175.900 0.147 0.000 1.166 45 Y CA 1.470 59.626 58.100 0.092 0.000 1.163 45 Y CB -0.533 37.945 38.460 0.030 0.000 0.974 45 Y HN 0.326 nan 8.280 nan 0.000 0.511 46 S N -0.298 115.396 115.700 -0.010 0.000 2.368 46 S HA -0.209 4.261 4.470 0.000 0.000 0.225 46 S C 2.105 176.679 174.600 -0.044 0.000 1.030 46 S CA 1.523 59.666 58.200 -0.095 0.000 0.999 46 S CB -1.084 62.105 63.200 -0.018 0.000 0.844 46 S HN 0.521 nan 8.310 nan 0.000 0.459 47 L N -0.339 120.904 121.223 0.035 0.000 2.083 47 L HA -0.082 4.258 4.340 0.000 0.000 0.209 47 L C 2.669 179.584 176.870 0.076 0.000 1.083 47 L CA 1.993 56.866 54.840 0.055 0.000 0.752 47 L CB -0.764 41.343 42.059 0.081 0.000 0.899 47 L HN 0.394 nan 8.230 nan 0.000 0.433 48 Y N 0.024 120.322 120.300 -0.002 0.000 2.181 48 Y HA -0.300 4.250 4.550 0.000 0.000 0.288 48 Y C 2.651 178.553 175.900 0.004 0.000 1.146 48 Y CA 1.584 59.700 58.100 0.026 0.000 1.164 48 Y CB -0.492 38.005 38.460 0.062 0.000 0.982 48 Y HN 0.142 nan 8.280 nan 0.000 0.515 49 C N 0.332 119.511 119.300 -0.202 0.000 2.425 49 C HA -0.159 4.301 4.460 0.000 0.000 0.277 49 C C 2.837 177.804 174.990 -0.038 0.000 1.280 49 C CA 1.037 59.932 59.018 -0.204 0.000 1.744 49 C CB -1.500 26.078 27.740 -0.271 0.000 1.989 49 C HN 0.703 nan 8.230 nan 0.000 0.491 50 L N 1.117 122.314 121.223 -0.044 0.000 1.994 50 L HA -0.065 4.275 4.340 0.000 0.000 0.208 50 L C 2.609 179.483 176.870 0.006 0.000 1.071 50 L CA 2.190 57.023 54.840 -0.011 0.000 0.745 50 L CB -1.168 40.882 42.059 -0.016 0.000 0.892 50 L HN 0.448 nan 8.230 nan 0.000 0.431 51 G N -0.786 108.019 108.800 0.009 0.000 2.446 51 G HA2 -0.371 3.589 3.960 0.000 0.000 0.217 51 G HA3 -0.371 3.589 3.960 0.000 0.000 0.217 51 G C 1.243 176.250 174.900 0.178 0.000 1.168 51 G CA 0.848 46.006 45.100 0.096 0.000 0.771 51 G HN 0.637 nan 8.290 nan 0.000 0.551 52 W N 1.630 122.830 121.300 -0.168 0.000 2.355 52 W HA 0.104 4.764 4.660 0.000 0.000 0.309 52 W C 2.711 179.317 176.519 0.144 0.000 1.206 52 W CA 2.182 59.495 57.345 -0.053 0.000 1.284 52 W CB -0.157 29.129 29.460 -0.290 0.000 1.145 52 W HN 0.218 nan 8.180 nan 0.000 0.502 53 A N -0.603 122.342 122.820 0.210 0.000 2.172 53 A HA -0.080 4.240 4.320 0.000 0.000 0.216 53 A C 1.864 179.356 177.584 -0.153 0.000 1.154 53 A CA 1.638 53.685 52.037 0.016 0.000 0.701 53 A CB -0.875 18.212 19.000 0.145 0.000 0.789 53 A HN 0.220 nan 8.150 nan 0.000 0.465 54 S N -1.001 114.580 115.700 -0.197 0.000 2.522 54 S HA 0.214 4.684 4.470 0.000 0.000 0.227 54 S C -0.162 173.919 174.600 -0.865 0.000 0.986 54 S CA 0.378 58.276 58.200 -0.503 0.000 0.929 54 S CB -0.269 62.557 63.200 -0.623 0.000 0.769 54 S HN 0.464 nan 8.310 nan 0.000 0.529 55 F N 0.976 120.750 119.950 -0.294 0.000 2.561 55 F HA 0.496 5.023 4.527 0.000 0.000 0.321 55 F C -2.551 172.889 175.800 -0.600 0.000 1.065 55 F CA -2.831 54.935 58.000 -0.389 0.000 0.934 55 F CB 0.589 39.356 39.000 -0.389 0.000 1.215 55 F HN -0.215 nan 8.300 nan 0.000 0.471 56 P HA 0.214 nan 4.420 nan 0.000 0.271 56 P C -0.510 176.382 177.300 -0.680 0.000 1.218 56 P CA -0.018 62.864 63.100 -0.364 0.000 0.780 56 P CB 0.652 32.243 31.700 -0.182 0.000 0.901 57 H N 0.187 119.161 119.070 -0.160 0.000 2.648 57 H HA 0.197 4.753 4.556 0.000 0.000 0.265 57 H C 0.074 175.373 175.328 -0.047 0.000 0.961 57 H CA 0.108 56.085 56.048 -0.118 0.000 1.185 57 H CB 0.306 29.983 29.762 -0.142 0.000 1.449 57 H HN 0.201 nan 8.280 nan 0.000 0.523 58 K N 0.000 120.397 120.400 -0.005 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 58 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543