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 1gzz_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPETLcGAEL VDALQFVcGD RGFYFNKPTG YXXXXXXAPQ TGIVDEccFR DATA SEQUENCE ScDLRRLEMY cAPLKP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 P HA 0.320 nan 4.420 nan 0.000 0.271 2 P C 0.707 178.006 177.300 -0.001 0.000 1.382 2 P CA 0.710 63.813 63.100 0.004 0.000 0.790 2 P CB 0.294 31.996 31.700 0.003 0.000 1.380 3 E N -3.710 116.486 120.200 -0.007 0.000 4.092 3 E HA -0.109 4.244 4.350 0.005 0.000 0.347 3 E C -0.424 176.166 176.600 -0.017 0.000 0.725 3 E CA 0.805 57.196 56.400 -0.015 0.000 1.392 3 E CB -2.263 27.429 29.700 -0.014 0.000 1.719 3 E HN 0.600 nan 8.360 nan 0.000 0.383 4 T N -0.842 113.707 114.554 -0.009 0.000 2.932 4 T HA 0.418 4.771 4.350 0.005 0.000 0.312 4 T C 0.528 175.210 174.700 -0.029 0.000 1.071 4 T CA -0.171 61.920 62.100 -0.013 0.000 1.128 4 T CB 0.655 69.530 68.868 0.012 0.000 0.984 4 T HN 0.214 nan 8.240 nan 0.000 0.549 5 L N 2.405 123.598 121.223 -0.050 0.000 2.362 5 L HA 0.615 4.958 4.340 0.005 0.000 0.275 5 L C -0.435 176.395 176.870 -0.068 0.000 0.998 5 L CA -0.870 53.935 54.840 -0.059 0.000 0.820 5 L CB 1.955 43.967 42.059 -0.078 0.000 1.270 5 L HN 0.819 nan 8.230 nan 0.000 0.415 6 c N 1.675 120.245 118.600 -0.049 0.000 2.802 6 c HA 0.880 5.452 4.570 0.005 0.000 0.307 6 c C 1.090 175.161 174.090 -0.033 0.000 1.222 6 c CA 0.111 56.412 56.329 -0.046 0.000 1.580 6 c CB 1.125 43.629 42.510 -0.011 0.000 2.119 6 c HN 1.113 nan 8.230 nan 0.000 0.479 7 G N 1.873 110.655 108.800 -0.031 0.000 2.622 7 G HA2 -0.108 3.855 3.960 0.005 0.000 0.307 7 G HA3 -0.108 3.855 3.960 0.005 0.000 0.307 7 G C 1.195 176.089 174.900 -0.010 0.000 1.226 7 G CA 0.796 45.885 45.100 -0.018 0.000 0.997 7 G HN 1.692 nan 8.290 nan 0.000 0.551 8 A N -0.741 122.074 122.820 -0.008 0.000 1.898 8 A HA 0.094 4.417 4.320 0.005 0.000 0.216 8 A C 2.178 179.750 177.584 -0.020 0.000 1.181 8 A CA 2.337 54.372 52.037 -0.003 0.000 0.620 8 A CB -0.564 18.436 19.000 -0.001 0.000 0.819 8 A HN 0.773 nan 8.150 nan 0.000 0.442 9 E N -0.726 119.456 120.200 -0.030 0.000 2.058 9 E HA -0.216 4.137 4.350 0.005 0.000 0.194 9 E C 1.944 178.503 176.600 -0.069 0.000 0.997 9 E CA 1.266 57.638 56.400 -0.048 0.000 0.801 9 E CB -0.301 29.372 29.700 -0.045 0.000 0.746 9 E HN 0.455 nan 8.360 nan 0.000 0.450 10 L N 0.852 122.034 121.223 -0.069 0.000 2.013 10 L HA -0.190 4.153 4.340 0.005 0.000 0.212 10 L C 2.245 179.026 176.870 -0.148 0.000 1.073 10 L CA 1.511 56.291 54.840 -0.099 0.000 0.753 10 L CB -0.495 41.519 42.059 -0.075 0.000 0.890 10 L HN -0.034 nan 8.230 nan 0.000 0.432 11 V N -0.644 119.210 119.914 -0.100 0.000 2.358 11 V HA -0.252 3.871 4.120 0.005 0.000 0.246 11 V C 2.357 178.327 176.094 -0.207 0.000 1.047 11 V CA 1.738 63.928 62.300 -0.182 0.000 1.035 11 V CB -0.758 31.067 31.823 0.004 0.000 0.658 11 V HN 0.409 nan 8.190 nan 0.000 0.452 12 D N 0.440 120.785 120.400 -0.092 0.000 2.133 12 D HA -0.203 4.440 4.640 0.005 0.000 0.192 12 D C 2.191 178.457 176.300 -0.057 0.000 1.001 12 D CA 1.886 55.855 54.000 -0.050 0.000 0.844 12 D CB -0.196 40.579 40.800 -0.042 0.000 0.944 12 D HN 0.419 nan 8.370 nan 0.000 0.447 13 A N 0.092 122.851 122.820 -0.103 0.000 1.898 13 A HA -0.098 4.225 4.320 0.005 0.000 0.216 13 A C 2.515 180.042 177.584 -0.096 0.000 1.181 13 A CA 0.853 52.842 52.037 -0.079 0.000 0.620 13 A CB -0.700 18.238 19.000 -0.104 0.000 0.819 13 A HN 0.279 nan 8.150 nan 0.000 0.442 14 L N -0.760 120.292 121.223 -0.286 0.000 2.056 14 L HA -0.244 4.099 4.340 0.005 0.000 0.207 14 L C 2.942 179.614 176.870 -0.329 0.000 1.078 14 L CA 1.490 56.052 54.840 -0.463 0.000 0.749 14 L CB -0.545 40.868 42.059 -1.076 0.000 0.901 14 L HN 0.497 nan 8.230 nan 0.000 0.433 15 Q N -1.018 118.611 119.800 -0.285 0.000 2.096 15 Q HA -0.250 4.092 4.340 0.005 0.000 0.204 15 Q C 2.126 178.162 176.000 0.059 0.000 0.982 15 Q CA 1.885 57.692 55.803 0.007 0.000 0.850 15 Q CB -0.186 28.595 28.738 0.071 0.000 0.901 15 Q HN 0.409 nan 8.270 nan 0.000 0.422 16 F N 0.390 120.300 119.950 -0.067 0.000 2.098 16 F HA -0.164 4.365 4.527 0.004 0.000 0.294 16 F C 2.109 177.892 175.800 -0.029 0.000 1.107 16 F CA 0.914 58.893 58.000 -0.036 0.000 1.234 16 F CB -0.122 38.852 39.000 -0.044 0.000 1.002 16 F HN -0.223 nan 8.300 nan 0.000 0.472 17 V N -0.698 119.300 119.914 0.140 0.000 2.343 17 V HA -0.339 3.784 4.120 0.005 0.000 0.247 17 V C 2.415 178.495 176.094 -0.022 0.000 1.051 17 V CA 1.941 64.272 62.300 0.052 0.000 1.036 17 V CB -0.846 31.012 31.823 0.059 0.000 0.654 17 V HN 0.563 nan 8.190 nan 0.000 0.451 18 c N -0.581 118.020 118.600 0.002 0.000 2.485 18 c HA 0.400 4.973 4.570 0.005 0.000 0.277 18 c C 2.029 176.129 174.090 0.016 0.000 1.376 18 c CA 0.047 56.399 56.329 0.038 0.000 1.759 18 c CB -1.223 41.370 42.510 0.139 0.000 1.970 18 c HN 0.823 nan 8.230 nan 0.000 0.509 19 G N 2.459 111.248 108.800 -0.019 0.000 2.622 19 G HA2 -0.392 3.570 3.960 0.005 0.000 0.307 19 G HA3 -0.392 3.570 3.960 0.005 0.000 0.307 19 G C 0.475 175.383 174.900 0.012 0.000 1.226 19 G CA 1.052 46.125 45.100 -0.046 0.000 0.997 19 G HN 0.536 nan 8.290 nan 0.000 0.551 20 D N 0.658 121.055 120.400 -0.005 0.000 2.349 20 D HA 0.070 4.712 4.640 0.005 0.000 0.224 20 D C 2.104 178.411 176.300 0.010 0.000 1.029 20 D CA 0.881 54.884 54.000 0.005 0.000 0.879 20 D CB -0.275 40.521 40.800 -0.007 0.000 0.906 20 D HN 0.639 nan 8.370 nan 0.000 0.528 21 R N 0.314 120.826 120.500 0.021 0.000 2.193 21 R HA 0.241 4.584 4.340 0.005 0.000 0.213 21 R C 1.364 177.677 176.300 0.022 0.000 1.055 21 R CA 0.584 56.698 56.100 0.024 0.000 0.995 21 R CB -0.403 29.918 30.300 0.035 0.000 0.893 21 R HN 0.271 nan 8.270 nan 0.000 0.459 22 G N 1.273 110.094 108.800 0.036 0.000 2.877 22 G HA2 -0.266 3.697 3.960 0.005 0.000 0.279 22 G HA3 -0.266 3.697 3.960 0.005 0.000 0.279 22 G C -0.318 174.613 174.900 0.052 0.000 1.431 22 G CA -0.041 45.031 45.100 -0.046 0.000 0.883 22 G HN 0.357 nan 8.290 nan 0.000 0.547 23 F N -2.376 117.567 119.950 -0.011 0.000 2.686 23 F HA 0.861 5.391 4.527 0.004 0.000 0.311 23 F C -0.425 175.327 175.800 -0.080 0.000 1.128 23 F CA -1.483 56.451 58.000 -0.110 0.000 0.946 23 F CB 1.020 39.872 39.000 -0.247 0.000 1.336 23 F HN 1.259 nan 8.300 nan 0.000 0.457 24 Y N -1.550 118.771 120.300 0.036 0.000 2.638 24 Y HA 0.751 5.303 4.550 0.004 0.000 0.339 24 Y C -1.068 174.797 175.900 -0.058 0.000 1.084 24 Y CA -1.647 56.444 58.100 -0.016 0.000 1.068 24 Y CB 1.143 39.645 38.460 0.071 0.000 1.294 24 Y HN 0.512 nan 8.280 nan 0.000 0.480 25 F N -0.438 119.742 119.950 0.382 0.000 2.602 25 F HA 0.295 4.825 4.527 0.004 0.000 0.284 25 F C 0.084 176.035 175.800 0.252 0.000 1.111 25 F CA -0.100 58.001 58.000 0.168 0.000 1.405 25 F CB 0.395 39.452 39.000 0.095 0.000 1.121 25 F HN 0.372 nan 8.300 nan 0.000 0.603 26 N N 1.576 120.614 118.700 0.564 0.000 2.444 26 N HA 0.169 4.911 4.740 0.005 0.000 0.262 26 N C -0.907 174.904 175.510 0.502 0.000 0.974 26 N CA -0.553 52.762 53.050 0.442 0.000 0.933 26 N CB 0.999 39.650 38.487 0.274 0.000 1.137 26 N HN 0.123 nan 8.380 nan 0.000 0.498 27 K N 1.500 122.185 120.400 0.474 0.000 2.511 27 K HA 0.057 4.380 4.320 0.005 0.000 0.277 27 K C -2.176 174.520 176.600 0.161 0.000 1.025 27 K CA -0.680 55.773 56.287 0.277 0.000 1.112 27 K CB -0.525 32.085 32.500 0.182 0.000 0.859 27 K HN 0.275 nan 8.250 nan 0.000 0.485 28 P HA -0.028 nan 4.420 nan 0.000 0.269 28 P C -0.392 176.935 177.300 0.046 0.000 1.217 28 P CA -0.289 62.828 63.100 0.028 0.000 0.783 28 P CB 0.887 32.576 31.700 -0.019 0.000 0.898 29 T N -0.839 113.739 114.554 0.040 0.000 2.841 29 T HA 0.634 4.987 4.350 0.005 0.000 0.296 29 T C -0.428 174.308 174.700 0.059 0.000 1.166 29 T CA 0.276 62.402 62.100 0.044 0.000 1.007 29 T CB 0.792 69.680 68.868 0.033 0.000 1.253 29 T HN 0.803 nan 8.240 nan 0.000 0.511 30 G N 1.270 110.113 108.800 0.071 0.000 2.801 30 G HA2 -0.058 3.904 3.960 0.005 0.000 0.686 30 G HA3 -0.058 3.904 3.960 0.005 0.000 0.686 30 G C -1.155 173.956 174.900 0.352 0.000 1.507 30 G CA -0.250 44.920 45.100 0.116 0.000 0.980 30 G HN 0.734 nan 8.290 nan 0.000 0.589 39 P HA -0.093 nan 4.420 nan 0.000 0.276 39 P C -0.082 177.250 177.300 0.053 0.000 1.202 39 P CA 0.587 63.709 63.100 0.037 0.000 0.786 39 P CB 0.472 32.193 31.700 0.035 0.000 0.782 40 Q N 0.404 120.237 119.800 0.055 0.000 2.308 40 Q HA 0.072 4.415 4.340 0.005 0.000 0.313 40 Q C 0.474 176.528 176.000 0.089 0.000 1.075 40 Q CA 1.093 56.940 55.803 0.074 0.000 0.995 40 Q CB -0.055 28.728 28.738 0.075 0.000 1.107 40 Q HN 0.540 nan 8.270 nan 0.000 0.380 41 T N 0.092 114.708 114.554 0.104 0.000 2.916 41 T HA 0.825 5.178 4.350 0.005 0.000 0.292 41 T C -0.088 174.698 174.700 0.144 0.000 1.064 41 T CA 0.222 62.389 62.100 0.112 0.000 1.011 41 T CB 1.919 70.852 68.868 0.107 0.000 1.152 41 T HN 0.691 nan 8.240 nan 0.000 0.510 42 G N 1.243 110.115 108.800 0.119 0.000 2.565 42 G HA2 0.249 4.212 3.960 0.005 0.000 0.142 42 G HA3 0.249 4.212 3.960 0.005 0.000 0.142 42 G C 0.577 175.428 174.900 -0.082 0.000 1.181 42 G CA 0.040 45.242 45.100 0.170 0.000 1.066 42 G HN 0.801 nan 8.290 nan 0.000 0.530 43 I N 0.840 121.124 120.570 -0.476 0.000 2.394 43 I HA -0.049 4.124 4.170 0.005 0.000 0.251 43 I C 2.593 178.475 176.117 -0.392 0.000 1.136 43 I CA 1.163 62.009 61.300 -0.757 0.000 1.425 43 I CB -0.072 37.193 38.000 -1.225 0.000 1.079 43 I HN 0.182 nan 8.210 nan 0.000 0.425 44 V N 1.495 121.218 119.914 -0.318 0.000 2.287 44 V HA -0.342 3.780 4.120 0.005 0.000 0.248 44 V C 1.878 177.569 176.094 -0.672 0.000 1.053 44 V CA 2.579 64.587 62.300 -0.486 0.000 1.027 44 V CB -0.952 30.562 31.823 -0.516 0.000 0.646 44 V HN 0.493 nan 8.190 nan 0.000 0.447 45 D N -0.283 119.873 120.400 -0.407 0.000 2.144 45 D HA -0.165 4.477 4.640 0.005 0.000 0.199 45 D C 2.134 178.401 176.300 -0.056 0.000 0.984 45 D CA 1.394 55.306 54.000 -0.146 0.000 0.834 45 D CB -0.101 40.736 40.800 0.061 0.000 0.955 45 D HN 0.576 nan 8.370 nan 0.000 0.465 46 E N -0.924 119.227 120.200 -0.081 0.000 2.276 46 E HA 0.059 4.412 4.350 0.005 0.000 0.193 46 E C 1.198 177.769 176.600 -0.049 0.000 0.983 46 E CA 0.365 56.754 56.400 -0.019 0.000 0.861 46 E CB 0.355 30.078 29.700 0.039 0.000 0.817 46 E HN 0.313 nan 8.360 nan 0.000 0.485 47 c N -0.969 117.555 118.600 -0.127 0.000 3.123 47 c HA 0.205 4.778 4.570 0.005 0.000 0.399 47 c C 2.410 176.430 174.090 -0.117 0.000 1.320 47 c CA -0.590 55.669 56.329 -0.115 0.000 1.949 47 c CB -0.304 42.114 42.510 -0.153 0.000 2.692 47 c HN 0.605 nan 8.230 nan 0.000 0.623 48 c N 0.055 118.536 118.600 -0.199 0.000 2.480 48 c HA 0.252 4.825 4.570 0.005 0.000 0.304 48 c C 2.327 176.425 174.090 0.013 0.000 1.399 48 c CA 0.573 56.802 56.329 -0.166 0.000 1.900 48 c CB -1.325 40.994 42.510 -0.318 0.000 2.194 48 c HN 0.479 nan 8.230 nan 0.000 0.550 49 F N 2.757 122.699 119.950 -0.014 0.000 2.325 49 F HA 0.235 4.764 4.527 0.003 0.000 0.299 49 F C 1.544 177.340 175.800 -0.005 0.000 1.090 49 F CA 0.711 58.706 58.000 -0.008 0.000 1.392 49 F CB -0.569 38.429 39.000 -0.003 0.000 1.053 49 F HN 0.376 nan 8.300 nan 0.000 0.521 50 R N -1.052 119.534 120.500 0.145 0.000 2.817 50 R HA 0.536 4.878 4.340 0.005 0.000 0.268 50 R C -0.515 175.805 176.300 0.033 0.000 1.027 50 R CA -0.819 55.330 56.100 0.080 0.000 0.928 50 R CB 0.961 31.306 30.300 0.075 0.000 1.228 50 R HN -0.114 nan 8.270 nan 0.000 0.469 51 S N 0.416 116.130 115.700 0.024 0.000 2.580 51 S HA 0.427 4.899 4.470 0.005 0.000 0.274 51 S C 0.625 175.227 174.600 0.004 0.000 1.329 51 S CA -0.804 57.399 58.200 0.006 0.000 1.036 51 S CB 0.458 63.661 63.200 0.006 0.000 0.919 51 S HN 0.784 nan 8.310 nan 0.000 0.515 52 c N 0.767 119.363 118.600 -0.007 0.000 2.779 52 c HA 0.868 5.440 4.570 0.005 0.000 0.314 52 c C -0.335 173.753 174.090 -0.003 0.000 1.231 52 c CA -1.111 55.218 56.329 -0.000 0.000 1.652 52 c CB 0.949 43.457 42.510 -0.002 0.000 2.198 52 c HN 0.905 nan 8.230 nan 0.000 0.483 53 D N 0.985 121.388 120.400 0.005 0.000 2.466 53 D HA 0.271 4.914 4.640 0.005 0.000 0.262 53 D C 0.901 177.203 176.300 0.004 0.000 1.177 53 D CA -0.919 53.083 54.000 0.002 0.000 1.035 53 D CB 0.297 41.100 40.800 0.006 0.000 1.105 53 D HN 0.498 nan 8.370 nan 0.000 0.551 54 L N -0.360 120.865 121.223 0.004 0.000 2.079 54 L HA -0.089 4.254 4.340 0.005 0.000 0.210 54 L C 1.983 178.860 176.870 0.012 0.000 1.081 54 L CA 1.805 56.649 54.840 0.007 0.000 0.752 54 L CB -0.600 41.466 42.059 0.012 0.000 0.896 54 L HN 0.241 nan 8.230 nan 0.000 0.433 55 R N -0.209 120.299 120.500 0.012 0.000 2.092 55 R HA 0.001 4.344 4.340 0.005 0.000 0.231 55 R C 2.379 178.689 176.300 0.018 0.000 1.119 55 R CA 1.092 57.199 56.100 0.011 0.000 0.970 55 R CB -0.569 29.736 30.300 0.008 0.000 0.864 55 R HN 0.394 nan 8.270 nan 0.000 0.440 56 R N -0.104 120.415 120.500 0.031 0.000 2.080 56 R HA -0.122 4.220 4.340 0.005 0.000 0.236 56 R C 2.277 178.643 176.300 0.109 0.000 1.137 56 R CA 1.597 57.736 56.100 0.064 0.000 0.943 56 R CB -0.749 29.593 30.300 0.071 0.000 0.846 56 R HN 0.145 nan 8.270 nan 0.000 0.431 57 L N 1.390 122.656 121.223 0.071 0.000 2.043 57 L HA -0.242 4.101 4.340 0.005 0.000 0.212 57 L C 2.330 179.243 176.870 0.071 0.000 1.075 57 L CA 1.852 56.730 54.840 0.063 0.000 0.752 57 L CB -0.270 41.783 42.059 -0.011 0.000 0.891 57 L HN 0.238 nan 8.230 nan 0.000 0.432 58 E N -0.857 119.360 120.200 0.027 0.000 2.409 58 E HA -0.219 4.134 4.350 0.005 0.000 0.198 58 E C 2.057 178.635 176.600 -0.036 0.000 1.024 58 E CA 0.632 57.032 56.400 0.000 0.000 0.861 58 E CB -0.061 29.639 29.700 0.001 0.000 0.788 58 E HN 0.566 nan 8.360 nan 0.000 0.521 59 M N -0.320 119.243 119.600 -0.062 0.000 2.549 59 M HA -0.103 4.379 4.480 0.005 0.000 0.260 59 M C 0.550 176.564 176.300 -0.476 0.000 1.076 59 M CA 0.971 56.142 55.300 -0.215 0.000 1.090 59 M CB 0.157 32.604 32.600 -0.255 0.000 1.418 59 M HN 0.215 nan 8.290 nan 0.000 0.486 60 Y N -1.284 118.830 120.300 -0.310 0.000 2.468 60 Y HA 0.121 4.673 4.550 0.003 0.000 0.268 60 Y C 0.973 176.532 175.900 -0.568 0.000 1.177 60 Y CA -0.792 56.892 58.100 -0.693 0.000 1.265 60 Y CB -0.174 37.936 38.460 -0.583 0.000 1.103 60 Y HN 0.093 nan 8.280 nan 0.000 0.522 61 c N 1.809 120.331 118.600 -0.131 0.000 2.637 61 c HA 0.560 5.133 4.570 0.005 0.000 0.418 61 c C 1.237 175.407 174.090 0.134 0.000 1.319 61 c CA -1.418 54.925 56.329 0.022 0.000 1.949 61 c CB -0.730 41.800 42.510 0.034 0.000 2.639 61 c HN 0.539 nan 8.230 nan 0.000 0.594 62 A N 5.332 128.277 122.820 0.208 0.000 2.507 62 A HA 0.406 4.729 4.320 0.005 0.000 0.235 62 A C -2.038 175.616 177.584 0.117 0.000 1.070 62 A CA -0.542 51.628 52.037 0.223 0.000 0.768 62 A CB -0.514 18.557 19.000 0.118 0.000 1.011 62 A HN 0.748 nan 8.150 nan 0.000 0.502 63 P HA 0.128 nan 4.420 nan 0.000 0.267 63 P C -0.442 176.872 177.300 0.023 0.000 1.200 63 P CA -0.131 62.993 63.100 0.040 0.000 0.772 63 P CB 0.280 31.989 31.700 0.016 0.000 0.855 64 L N 3.569 124.801 121.223 0.015 0.000 2.562 64 L HA 0.034 4.377 4.340 0.005 0.000 0.271 64 L C 0.875 177.745 176.870 0.001 0.000 1.167 64 L CA 0.799 55.643 54.840 0.006 0.000 0.917 64 L CB -0.169 41.892 42.059 0.003 0.000 1.187 64 L HN 0.147 nan 8.230 nan 0.000 0.482 65 K N 5.164 125.563 120.400 -0.001 0.000 2.156 65 K HA 0.768 5.090 4.320 0.005 0.000 0.271 65 K C -2.246 174.350 176.600 -0.005 0.000 0.995 65 K CA -1.109 55.175 56.287 -0.005 0.000 0.890 65 K CB 1.307 33.803 32.500 -0.007 0.000 1.073 65 K HN 0.554 nan 8.250 nan 0.000 0.454 66 P HA 0.000 nan 4.420 nan 0.000 0.216 66 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 66 P CB 0.000 31.697 31.700 -0.006 0.000 0.726