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 3ag1_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 0.006 0.000 0.967 1 F CA 0.000 58.003 58.000 0.006 0.000 1.383 1 F CB 0.000 39.004 39.000 0.006 0.000 1.145 2 E N 0.251 120.564 120.200 0.189 0.000 2.249 2 E HA 0.357 4.707 4.350 0.000 0.000 0.263 2 E C -1.170 175.497 176.600 0.111 0.000 0.950 2 E CA -1.101 55.368 56.400 0.115 0.000 0.827 2 E CB 1.333 31.072 29.700 0.065 0.000 1.220 2 E HN 0.421 nan 8.360 nan 0.000 0.411 3 N N 1.769 120.513 118.700 0.073 0.000 2.439 3 N HA 0.059 4.799 4.740 0.000 0.000 0.243 3 N C -0.474 175.067 175.510 0.050 0.000 1.088 3 N CA -0.021 53.063 53.050 0.057 0.000 0.940 3 N CB 0.391 38.903 38.487 0.041 0.000 1.180 3 N HN 0.279 nan 8.380 nan 0.000 0.505 4 R N 2.966 123.500 120.500 0.056 0.000 2.466 4 R HA 0.154 4.494 4.340 0.000 0.000 0.279 4 R C 1.236 177.567 176.300 0.052 0.000 0.976 4 R CA -0.164 55.968 56.100 0.053 0.000 1.081 4 R CB -0.677 29.660 30.300 0.062 0.000 1.215 4 R HN 0.360 nan 8.270 nan 0.000 0.546 5 V N 0.927 120.867 119.914 0.044 0.000 2.287 5 V HA -0.266 3.854 4.120 0.000 0.000 0.248 5 V C 2.490 178.615 176.094 0.051 0.000 1.053 5 V CA 2.142 64.468 62.300 0.043 0.000 1.027 5 V CB -0.747 31.092 31.823 0.026 0.000 0.646 5 V HN 0.313 nan 8.190 nan 0.000 0.447 6 A N 0.192 123.036 122.820 0.041 0.000 1.958 6 A HA -0.317 4.003 4.320 0.000 0.000 0.221 6 A C 2.144 179.755 177.584 0.044 0.000 1.178 6 A CA 2.323 54.382 52.037 0.038 0.000 0.642 6 A CB -0.504 18.513 19.000 0.028 0.000 0.816 6 A HN 0.727 nan 8.150 nan 0.000 0.453 7 E N -0.473 119.754 120.200 0.046 0.000 2.107 7 E HA -0.138 4.212 4.350 0.000 0.000 0.191 7 E C 1.785 178.423 176.600 0.063 0.000 0.982 7 E CA 0.981 57.406 56.400 0.042 0.000 0.809 7 E CB -0.144 29.577 29.700 0.036 0.000 0.756 7 E HN 0.390 nan 8.360 nan 0.000 0.459 8 K N 1.233 121.699 120.400 0.111 0.000 2.155 8 K HA -0.079 4.241 4.320 0.000 0.000 0.203 8 K C 2.070 178.842 176.600 0.287 0.000 1.052 8 K CA 0.900 57.325 56.287 0.229 0.000 0.948 8 K CB -0.184 32.464 32.500 0.247 0.000 0.728 8 K HN 0.255 nan 8.250 nan 0.000 0.448 9 Q N 0.705 120.601 119.800 0.159 0.000 2.096 9 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 9 Q C 2.168 178.233 176.000 0.108 0.000 0.982 9 Q CA 1.406 57.289 55.803 0.133 0.000 0.850 9 Q CB -0.072 28.710 28.738 0.074 0.000 0.901 9 Q HN 0.246 nan 8.270 nan 0.000 0.422 10 K N 0.454 120.891 120.400 0.063 0.000 2.031 10 K HA -0.132 4.188 4.320 0.000 0.000 0.205 10 K C 2.117 178.706 176.600 -0.019 0.000 1.049 10 K CA 0.678 56.977 56.287 0.021 0.000 0.939 10 K CB -0.125 32.379 32.500 0.008 0.000 0.717 10 K HN 0.071 nan 8.250 nan 0.000 0.438 11 L N 0.475 121.662 121.223 -0.060 0.000 2.012 11 L HA -0.164 4.176 4.340 0.000 0.000 0.210 11 L C 1.761 178.433 176.870 -0.329 0.000 1.073 11 L CA 1.832 56.537 54.840 -0.225 0.000 0.748 11 L CB -0.389 41.466 42.059 -0.339 0.000 0.891 11 L HN 0.105 nan 8.230 nan 0.000 0.431 12 F N -0.874 119.072 119.950 -0.007 0.000 2.615 12 F HA 0.028 4.555 4.527 0.000 0.000 0.297 12 F C 2.137 177.932 175.800 -0.009 0.000 1.124 12 F CA 0.484 58.479 58.000 -0.009 0.000 1.451 12 F CB -0.204 38.793 39.000 -0.005 0.000 1.103 12 F HN 0.193 nan 8.300 nan 0.000 0.569 13 Q N 0.124 119.986 119.800 0.105 0.000 2.320 13 Q HA 0.031 4.371 4.340 0.000 0.000 0.201 13 Q C 0.046 176.055 176.000 0.015 0.000 0.910 13 Q CA -0.022 55.817 55.803 0.061 0.000 0.946 13 Q CB -0.008 28.762 28.738 0.054 0.000 1.062 13 Q HN 0.375 nan 8.270 nan 0.000 0.503 14 E N 1.619 121.808 120.200 -0.019 0.000 2.414 14 E HA -0.072 4.278 4.350 0.000 0.000 0.263 14 E C -0.390 176.197 176.600 -0.022 0.000 1.000 14 E CA -0.089 56.291 56.400 -0.034 0.000 0.914 14 E CB 0.456 30.115 29.700 -0.067 0.000 0.948 14 E HN 0.021 nan 8.360 nan 0.000 0.444 15 D N 2.877 123.266 120.400 -0.018 0.000 2.885 15 D HA -0.029 4.611 4.640 0.000 0.000 0.234 15 D C 0.135 176.423 176.300 -0.020 0.000 1.129 15 D CA 0.143 54.135 54.000 -0.013 0.000 0.991 15 D CB -0.494 40.300 40.800 -0.010 0.000 1.137 15 D HN 0.354 nan 8.370 nan 0.000 0.459 16 N N -1.003 117.680 118.700 -0.027 0.000 2.203 16 N HA 0.108 4.848 4.740 0.000 0.000 0.207 16 N C 1.423 176.915 175.510 -0.030 0.000 1.130 16 N CA 0.157 53.188 53.050 -0.033 0.000 0.861 16 N CB 0.389 38.848 38.487 -0.047 0.000 1.005 16 N HN 0.065 nan 8.380 nan 0.000 0.507 17 G N 0.238 109.025 108.800 -0.022 0.000 2.186 17 G HA2 -0.325 3.635 3.960 0.000 0.000 0.266 17 G HA3 -0.325 3.635 3.960 0.000 0.000 0.266 17 G C -0.200 174.681 174.900 -0.031 0.000 0.982 17 G CA 0.629 45.717 45.100 -0.020 0.000 0.670 17 G HN 0.391 nan 8.290 nan 0.000 0.533 18 L N 2.013 123.209 121.223 -0.045 0.000 2.426 18 L HA 0.378 4.718 4.340 0.000 0.000 0.271 18 L C -0.806 176.028 176.870 -0.061 0.000 1.169 18 L CA -1.780 53.016 54.840 -0.073 0.000 0.836 18 L CB 0.456 42.461 42.059 -0.090 0.000 1.112 18 L HN 0.034 nan 8.230 nan 0.000 0.465 19 P HA 0.002 nan 4.420 nan 0.000 0.276 19 P C 0.725 177.999 177.300 -0.042 0.000 1.261 19 P CA -0.409 62.666 63.100 -0.042 0.000 0.800 19 P CB 1.354 33.051 31.700 -0.005 0.000 1.066 20 V N 1.300 121.259 119.914 0.075 0.000 2.407 20 V HA -0.228 3.892 4.120 0.000 0.000 0.248 20 V C 2.303 178.461 176.094 0.107 0.000 1.055 20 V CA 2.233 64.596 62.300 0.105 0.000 1.049 20 V CB -1.589 30.285 31.823 0.085 0.000 0.662 20 V HN 0.679 nan 8.190 nan 0.000 0.455 21 H N -1.008 118.065 119.070 0.005 0.000 2.556 21 H HA 0.087 4.643 4.556 0.000 0.000 0.268 21 H C 1.376 176.699 175.328 -0.008 0.000 0.996 21 H CA 0.899 56.947 56.048 -0.002 0.000 1.157 21 H CB -0.166 29.578 29.762 -0.030 0.000 1.355 21 H HN 0.504 nan 8.280 nan 0.000 0.597 22 L N -0.142 120.874 121.223 -0.344 0.000 3.086 22 L HA 0.191 4.531 4.340 0.000 0.000 0.274 22 L C 1.989 178.792 176.870 -0.112 0.000 1.184 22 L CA -0.058 54.623 54.840 -0.265 0.000 1.002 22 L CB 0.438 42.234 42.059 -0.439 0.000 1.383 22 L HN -0.002 nan 8.230 nan 0.000 0.582 23 K N 1.108 121.494 120.400 -0.024 0.000 2.504 23 K HA 0.010 4.330 4.320 0.000 0.000 0.195 23 K C 1.650 178.178 176.600 -0.120 0.000 1.036 23 K CA 0.831 57.102 56.287 -0.027 0.000 0.984 23 K CB 0.130 32.677 32.500 0.078 0.000 0.788 23 K HN 0.289 nan 8.250 nan 0.000 0.488 24 G N -0.285 108.525 108.800 0.017 0.000 3.042 24 G HA2 0.330 4.290 3.960 0.000 0.000 0.212 24 G HA3 0.330 4.290 3.960 0.000 0.000 0.212 24 G C 0.500 175.363 174.900 -0.061 0.000 1.166 24 G CA 0.184 45.258 45.100 -0.044 0.000 0.767 24 G HN 0.546 nan 8.290 nan 0.000 0.546 25 G N -0.578 108.185 108.800 -0.061 0.000 2.466 25 G HA2 0.187 4.147 3.960 0.000 0.000 0.218 25 G HA3 0.187 4.147 3.960 0.000 0.000 0.218 25 G C 1.194 176.083 174.900 -0.018 0.000 1.237 25 G CA 0.486 45.555 45.100 -0.052 0.000 0.954 25 G HN 1.054 nan 8.290 nan 0.000 0.580 26 A N -1.200 121.614 122.820 -0.010 0.000 1.902 26 A HA 0.110 4.430 4.320 0.000 0.000 0.217 26 A C 2.673 180.272 177.584 0.024 0.000 1.181 26 A CA 3.718 55.758 52.037 0.004 0.000 0.623 26 A CB -1.435 17.567 19.000 0.002 0.000 0.818 26 A HN 1.978 nan 8.150 nan 0.000 0.443 27 T N -0.221 114.350 114.554 0.029 0.000 2.778 27 T HA -0.182 4.168 4.350 0.000 0.000 0.269 27 T C 1.310 176.048 174.700 0.063 0.000 1.050 27 T CA 1.532 63.658 62.100 0.044 0.000 1.137 27 T CB -0.524 68.372 68.868 0.047 0.000 0.860 27 T HN 0.428 nan 8.240 nan 0.000 0.468 28 D N 1.470 121.906 120.400 0.061 0.000 2.117 28 D HA -0.071 4.569 4.640 0.000 0.000 0.197 28 D C 2.222 178.591 176.300 0.115 0.000 0.987 28 D CA 0.883 54.931 54.000 0.080 0.000 0.829 28 D CB -0.441 40.385 40.800 0.043 0.000 0.961 28 D HN 0.511 nan 8.370 nan 0.000 0.460 29 N N 0.339 119.092 118.700 0.087 0.000 2.188 29 N HA -0.070 4.670 4.740 0.000 0.000 0.184 29 N C 2.132 177.748 175.510 0.178 0.000 1.018 29 N CA 0.573 53.707 53.050 0.141 0.000 0.858 29 N CB 0.132 38.666 38.487 0.079 0.000 0.989 29 N HN 0.243 nan 8.380 nan 0.000 0.426 30 I N 0.907 121.542 120.570 0.109 0.000 2.202 30 I HA -0.224 3.946 4.170 0.000 0.000 0.242 30 I C 2.266 178.433 176.117 0.084 0.000 1.091 30 I CA 0.672 62.020 61.300 0.080 0.000 1.368 30 I CB -0.156 37.875 38.000 0.052 0.000 1.058 30 I HN 0.032 nan 8.210 nan 0.000 0.410 31 L N 0.221 121.505 121.223 0.101 0.000 2.012 31 L HA -0.274 4.066 4.340 0.000 0.000 0.210 31 L C 2.507 179.453 176.870 0.128 0.000 1.073 31 L CA 1.960 56.859 54.840 0.097 0.000 0.748 31 L CB -1.199 40.923 42.059 0.104 0.000 0.891 31 L HN 0.282 nan 8.230 nan 0.000 0.431 32 Y N 0.398 120.733 120.300 0.059 0.000 2.128 32 Y HA -0.303 4.247 4.550 0.000 0.000 0.284 32 Y C 2.724 178.654 175.900 0.050 0.000 1.154 32 Y CA 2.040 60.184 58.100 0.074 0.000 1.149 32 Y CB -0.260 38.272 38.460 0.120 0.000 0.976 32 Y HN 0.113 nan 8.280 nan 0.000 0.505 33 R N -0.677 119.775 120.500 -0.079 0.000 2.092 33 R HA -0.087 4.253 4.340 0.000 0.000 0.231 33 R C 2.255 178.473 176.300 -0.136 0.000 1.119 33 R CA 1.301 57.291 56.100 -0.182 0.000 0.970 33 R CB -0.498 29.793 30.300 -0.015 0.000 0.864 33 R HN 0.277 nan 8.270 nan 0.000 0.440 34 V N 0.537 120.413 119.914 -0.063 0.000 2.287 34 V HA -0.280 3.840 4.120 0.000 0.000 0.248 34 V C 2.051 178.104 176.094 -0.069 0.000 1.053 34 V CA 2.333 64.604 62.300 -0.049 0.000 1.027 34 V CB -0.568 31.247 31.823 -0.014 0.000 0.646 34 V HN 0.429 nan 8.190 nan 0.000 0.447 35 T N -0.415 114.093 114.554 -0.077 0.000 2.674 35 T HA -0.263 4.087 4.350 0.000 0.000 0.265 35 T C 1.887 176.520 174.700 -0.111 0.000 1.039 35 T CA 2.069 64.128 62.100 -0.068 0.000 1.150 35 T CB -0.364 68.481 68.868 -0.038 0.000 0.864 35 T HN 0.288 nan 8.240 nan 0.000 0.427 36 M N 1.320 120.787 119.600 -0.221 0.000 2.149 36 M HA -0.100 4.380 4.480 0.000 0.000 0.261 36 M C 2.231 178.449 176.300 -0.136 0.000 1.064 36 M CA 1.585 56.744 55.300 -0.235 0.000 1.102 36 M CB -0.971 31.355 32.600 -0.456 0.000 1.369 36 M HN 0.141 nan 8.290 nan 0.000 0.408 37 T N 0.382 114.864 114.554 -0.120 0.000 2.770 37 T HA -0.040 4.310 4.350 0.000 0.000 0.263 37 T C 1.742 176.413 174.700 -0.049 0.000 1.039 37 T CA 1.500 63.555 62.100 -0.074 0.000 1.142 37 T CB -0.306 68.523 68.868 -0.064 0.000 0.868 37 T HN 0.365 nan 8.240 nan 0.000 0.435 38 L N 0.462 121.658 121.223 -0.045 0.000 2.017 38 L HA -0.130 4.210 4.340 0.000 0.000 0.208 38 L C 2.950 179.813 176.870 -0.011 0.000 1.073 38 L CA 0.964 55.788 54.840 -0.026 0.000 0.745 38 L CB -0.915 41.131 42.059 -0.022 0.000 0.894 38 L HN 0.365 nan 8.230 nan 0.000 0.432 39 C N 0.018 119.305 119.300 -0.021 0.000 2.393 39 C HA -0.200 4.260 4.460 0.000 0.000 0.276 39 C C 2.818 177.810 174.990 0.002 0.000 1.215 39 C CA 0.837 59.850 59.018 -0.009 0.000 1.743 39 C CB -0.857 26.871 27.740 -0.021 0.000 2.044 39 C HN 0.417 nan 8.230 nan 0.000 0.464 40 L N 0.438 121.655 121.223 -0.010 0.000 2.005 40 L HA -0.011 4.329 4.340 0.000 0.000 0.207 40 L C 2.885 179.767 176.870 0.020 0.000 1.072 40 L CA 1.788 56.630 54.840 0.002 0.000 0.744 40 L CB -1.399 40.653 42.059 -0.012 0.000 0.895 40 L HN 0.514 nan 8.230 nan 0.000 0.433 41 G N -0.066 108.740 108.800 0.009 0.000 2.529 41 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 41 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 41 G C 1.548 176.490 174.900 0.070 0.000 1.177 41 G CA 0.951 46.063 45.100 0.020 0.000 0.773 41 G HN 0.509 nan 8.290 nan 0.000 0.573 42 G N -0.314 108.529 108.800 0.072 0.000 2.422 42 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 42 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 42 G C 1.840 176.824 174.900 0.140 0.000 1.146 42 G CA 1.723 46.905 45.100 0.137 0.000 0.769 42 G HN 0.411 nan 8.290 nan 0.000 0.547 43 T N 1.212 115.816 114.554 0.084 0.000 2.777 43 T HA 0.020 4.370 4.350 0.000 0.000 0.266 43 T C 2.422 177.174 174.700 0.088 0.000 1.040 43 T CA 0.683 62.823 62.100 0.067 0.000 1.141 43 T CB -0.146 68.748 68.868 0.042 0.000 0.868 43 T HN 0.141 nan 8.240 nan 0.000 0.444 44 L N -0.264 121.021 121.223 0.104 0.000 2.017 44 L HA -0.097 4.243 4.340 0.000 0.000 0.208 44 L C 2.391 179.383 176.870 0.203 0.000 1.073 44 L CA 1.461 56.376 54.840 0.124 0.000 0.745 44 L CB -0.650 41.466 42.059 0.095 0.000 0.894 44 L HN 0.215 nan 8.230 nan 0.000 0.432 45 Y N 1.406 121.735 120.300 0.049 0.000 2.096 45 Y HA -0.392 4.158 4.550 0.000 0.000 0.278 45 Y C 2.987 178.973 175.900 0.142 0.000 1.192 45 Y CA 1.663 59.807 58.100 0.073 0.000 1.143 45 Y CB -0.681 37.793 38.460 0.024 0.000 0.963 45 Y HN 0.341 nan 8.280 nan 0.000 0.505 46 S N -0.618 115.067 115.700 -0.026 0.000 2.406 46 S HA -0.144 4.326 4.470 0.000 0.000 0.228 46 S C 2.162 176.735 174.600 -0.045 0.000 1.020 46 S CA 1.186 59.301 58.200 -0.142 0.000 0.965 46 S CB -0.982 62.175 63.200 -0.073 0.000 0.798 46 S HN 0.498 nan 8.310 nan 0.000 0.488 47 L N -0.177 121.069 121.223 0.040 0.000 2.042 47 L HA -0.097 4.243 4.340 0.000 0.000 0.210 47 L C 2.644 179.565 176.870 0.086 0.000 1.076 47 L CA 2.016 56.892 54.840 0.060 0.000 0.749 47 L CB -0.711 41.397 42.059 0.081 0.000 0.893 47 L HN 0.370 nan 8.230 nan 0.000 0.432 48 Y N 0.183 120.494 120.300 0.019 0.000 2.114 48 Y HA -0.325 4.225 4.550 0.000 0.000 0.284 48 Y C 2.721 178.642 175.900 0.035 0.000 1.143 48 Y CA 1.716 59.848 58.100 0.054 0.000 1.135 48 Y CB -0.617 37.903 38.460 0.099 0.000 0.980 48 Y HN 0.149 nan 8.280 nan 0.000 0.499 49 C N 0.714 119.937 119.300 -0.128 0.000 2.411 49 C HA -0.206 4.254 4.460 0.000 0.000 0.279 49 C C 2.856 177.807 174.990 -0.065 0.000 1.288 49 C CA 1.093 59.995 59.018 -0.193 0.000 1.764 49 C CB -1.650 25.930 27.740 -0.266 0.000 1.974 49 C HN 0.706 nan 8.230 nan 0.000 0.498 50 L N 1.221 122.413 121.223 -0.053 0.000 2.046 50 L HA -0.069 4.271 4.340 0.000 0.000 0.208 50 L C 2.531 179.408 176.870 0.012 0.000 1.077 50 L CA 2.296 57.130 54.840 -0.010 0.000 0.747 50 L CB -1.255 40.797 42.059 -0.013 0.000 0.896 50 L HN 0.449 nan 8.230 nan 0.000 0.432 51 G N -0.996 107.801 108.800 -0.003 0.000 2.422 51 G HA2 -0.353 3.607 3.960 0.000 0.000 0.218 51 G HA3 -0.353 3.607 3.960 0.000 0.000 0.218 51 G C 1.299 176.305 174.900 0.176 0.000 1.146 51 G CA 0.657 45.801 45.100 0.073 0.000 0.769 51 G HN 0.620 nan 8.290 nan 0.000 0.547 52 W N 1.516 122.732 121.300 -0.140 0.000 2.381 52 W HA 0.158 4.818 4.660 0.000 0.000 0.301 52 W C 2.657 179.254 176.519 0.130 0.000 1.205 52 W CA 1.889 59.222 57.345 -0.020 0.000 1.285 52 W CB 0.035 29.365 29.460 -0.217 0.000 1.133 52 W HN 0.201 nan 8.180 nan 0.000 0.521 53 A N -0.656 122.356 122.820 0.320 0.000 2.119 53 A HA -0.071 4.249 4.320 0.000 0.000 0.217 53 A C 1.862 179.414 177.584 -0.053 0.000 1.153 53 A CA 1.612 53.746 52.037 0.161 0.000 0.692 53 A CB -0.851 18.284 19.000 0.225 0.000 0.799 53 A HN 0.209 nan 8.150 nan 0.000 0.458 54 S N -0.823 114.810 115.700 -0.111 0.000 2.515 54 S HA 0.183 4.653 4.470 0.000 0.000 0.231 54 S C -0.045 174.120 174.600 -0.724 0.000 0.987 54 S CA 0.268 58.243 58.200 -0.376 0.000 0.936 54 S CB -0.276 62.664 63.200 -0.433 0.000 0.766 54 S HN 0.454 nan 8.310 nan 0.000 0.528 55 F N 2.166 121.992 119.950 -0.208 0.000 2.425 55 F HA 0.442 4.969 4.527 0.000 0.000 0.331 55 F C -2.176 173.362 175.800 -0.437 0.000 1.085 55 F CA -2.721 55.088 58.000 -0.319 0.000 1.028 55 F CB 0.505 39.291 39.000 -0.357 0.000 1.177 55 F HN -0.137 nan 8.300 nan 0.000 0.487 56 P HA 0.107 nan 4.420 nan 0.000 0.275 56 P C -1.161 175.848 177.300 -0.485 0.000 1.227 56 P CA -0.144 62.804 63.100 -0.253 0.000 0.781 56 P CB 0.496 32.106 31.700 -0.150 0.000 0.906 57 H N 1.705 120.665 119.070 -0.184 0.000 2.638 57 H HA 0.179 4.735 4.556 0.000 0.000 0.242 57 H C 0.814 176.100 175.328 -0.070 0.000 1.610 57 H CA -0.506 55.439 56.048 -0.172 0.000 1.275 57 H CB 0.182 29.774 29.762 -0.283 0.000 1.583 57 H HN 0.159 nan 8.280 nan 0.000 0.556 58 K N 0.000 120.371 120.400 -0.048 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 58 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543