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 3c4s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIFPGATVRV TNVDDTYYRF EGLVQRVSDG KAAVLFENGN WDKLVTFRLS DATA SEQUENCE ELEAVKP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.460 176.300 0.267 0.000 1.140 1 M CA 0.000 55.389 55.300 0.148 0.000 0.988 1 M CB 0.000 32.667 32.600 0.111 0.000 1.302 2 I N 3.417 124.090 120.570 0.173 0.000 2.337 2 I HA 0.656 4.824 4.170 -0.003 0.000 0.291 2 I C -0.190 176.018 176.117 0.151 0.000 1.046 2 I CA -0.746 60.610 61.300 0.093 0.000 1.324 2 I CB 0.375 38.383 38.000 0.014 0.000 1.409 2 I HN 0.561 nan 8.210 nan 0.000 0.494 3 F N 6.079 126.028 119.950 -0.002 0.000 2.611 3 F HA 0.753 5.279 4.527 -0.002 0.000 0.324 3 F C -2.934 172.860 175.800 -0.009 0.000 1.061 3 F CA -3.836 54.161 58.000 -0.004 0.000 0.954 3 F CB -0.089 38.908 39.000 -0.004 0.000 1.301 3 F HN 0.125 nan 8.300 nan 0.000 0.482 4 P HA 0.274 nan 4.420 nan 0.000 0.263 4 P C 0.640 177.897 177.300 -0.073 0.000 1.195 4 P CA 1.772 64.856 63.100 -0.026 0.000 0.762 4 P CB 0.681 32.411 31.700 0.050 0.000 0.799 5 G N 2.039 110.727 108.800 -0.185 0.000 2.232 5 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.226 5 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.226 5 G C 0.432 175.126 174.900 -0.343 0.000 0.996 5 G CA -0.044 44.958 45.100 -0.163 0.000 0.626 5 G HN 0.824 nan 8.290 nan 0.000 0.509 6 A N 0.226 122.609 122.820 -0.727 0.000 2.332 6 A HA 0.700 5.018 4.320 -0.003 0.000 0.258 6 A C 0.557 177.936 177.584 -0.343 0.000 1.087 6 A CA 1.146 52.743 52.037 -0.732 0.000 0.802 6 A CB 0.442 18.778 19.000 -1.107 0.000 1.042 6 A HN 0.726 nan 8.150 nan 0.000 0.489 7 T N 1.019 115.443 114.554 -0.217 0.000 2.795 7 T HA 0.546 4.894 4.350 -0.003 0.000 0.282 7 T C -0.048 174.590 174.700 -0.103 0.000 0.980 7 T CA -0.109 61.916 62.100 -0.125 0.000 1.012 7 T CB 0.851 69.680 68.868 -0.065 0.000 0.936 7 T HN 1.212 nan 8.240 nan 0.000 0.457 8 V N 1.311 121.177 119.914 -0.080 0.000 3.040 8 V HA 0.783 4.901 4.120 -0.003 0.000 0.312 8 V C -0.656 175.436 176.094 -0.004 0.000 1.115 8 V CA -1.457 60.809 62.300 -0.057 0.000 0.998 8 V CB 2.169 33.941 31.823 -0.085 0.000 1.042 8 V HN 0.833 nan 8.190 nan 0.000 0.433 9 R N 1.283 121.777 120.500 -0.009 0.000 2.562 9 R HA 0.765 5.103 4.340 -0.003 0.000 0.298 9 R C -1.482 174.800 176.300 -0.030 0.000 0.961 9 R CA -0.605 55.503 56.100 0.013 0.000 0.881 9 R CB 2.197 32.487 30.300 -0.017 0.000 1.159 9 R HN 0.759 nan 8.270 nan 0.000 0.450 10 V N 3.718 123.620 119.914 -0.020 0.000 2.488 10 V HA 0.094 4.213 4.120 -0.003 0.000 0.277 10 V C 1.251 177.357 176.094 0.020 0.000 1.046 10 V CA 0.138 62.381 62.300 -0.094 0.000 0.986 10 V CB 1.263 33.022 31.823 -0.106 0.000 0.989 10 V HN 1.031 nan 8.190 nan 0.000 0.475 11 T N -0.054 114.544 114.554 0.072 0.000 3.054 11 T HA 0.111 4.459 4.350 -0.003 0.000 0.255 11 T C 0.635 175.527 174.700 0.321 0.000 1.035 11 T CA -0.319 61.897 62.100 0.192 0.000 0.941 11 T CB -0.212 68.719 68.868 0.105 0.000 1.026 11 T HN 0.444 nan 8.240 nan 0.000 0.533 12 N N 1.919 120.777 118.700 0.263 0.000 2.406 12 N HA 0.122 4.860 4.740 -0.003 0.000 0.251 12 N C 1.035 176.529 175.510 -0.025 0.000 1.069 12 N CA -0.241 52.889 53.050 0.134 0.000 0.947 12 N CB 1.447 40.017 38.487 0.137 0.000 1.111 12 N HN 0.041 nan 8.380 nan 0.000 0.497 13 V N 3.028 122.699 119.914 -0.405 0.000 3.026 13 V HA -0.105 4.013 4.120 -0.003 0.000 0.265 13 V C 0.556 176.391 176.094 -0.431 0.000 1.121 13 V CA 1.530 63.249 62.300 -0.968 0.000 1.142 13 V CB -0.205 31.151 31.823 -0.778 0.000 0.730 13 V HN 0.561 nan 8.190 nan 0.000 0.503 14 D N -0.111 120.176 120.400 -0.189 0.000 2.328 14 D HA 0.129 4.767 4.640 -0.003 0.000 0.221 14 D C 0.059 176.340 176.300 -0.032 0.000 1.072 14 D CA 0.162 54.105 54.000 -0.095 0.000 0.850 14 D CB 0.100 40.868 40.800 -0.053 0.000 0.922 14 D HN 0.488 nan 8.370 nan 0.000 0.516 15 D N -0.624 119.783 120.400 0.012 0.000 2.175 15 D HA 0.140 4.778 4.640 -0.003 0.000 0.248 15 D C 1.339 177.643 176.300 0.008 0.000 1.047 15 D CA -0.203 53.850 54.000 0.088 0.000 0.883 15 D CB 1.812 42.769 40.800 0.262 0.000 1.180 15 D HN -0.220 nan 8.370 nan 0.000 0.438 16 T N 0.890 115.371 114.554 -0.121 0.000 2.720 16 T HA -0.203 4.146 4.350 -0.003 0.000 0.268 16 T C 0.962 175.268 174.700 -0.656 0.000 1.037 16 T CA 1.376 63.220 62.100 -0.427 0.000 1.144 16 T CB -0.269 68.176 68.868 -0.704 0.000 0.864 16 T HN 0.425 nan 8.240 nan 0.000 0.444 17 Y N 0.283 120.498 120.300 -0.142 0.000 2.645 17 Y HA 0.350 4.902 4.550 0.003 0.000 0.307 17 Y C 0.295 176.208 175.900 0.022 0.000 1.151 17 Y CA -2.004 55.827 58.100 -0.449 0.000 1.291 17 Y CB -1.022 36.941 38.460 -0.828 0.000 1.135 17 Y HN 0.205 nan 8.280 nan 0.000 0.523 18 Y N 2.132 122.480 120.300 0.080 0.000 2.810 18 Y HA -0.017 4.532 4.550 -0.002 0.000 0.332 18 Y C 1.132 177.145 175.900 0.188 0.000 1.243 18 Y CA -0.107 58.057 58.100 0.107 0.000 1.537 18 Y CB 0.153 38.647 38.460 0.057 0.000 1.265 18 Y HN 0.486 nan 8.280 nan 0.000 0.572 19 R N 1.803 122.126 120.500 -0.296 0.000 3.922 19 R HA -0.280 4.058 4.340 -0.003 0.000 0.447 19 R C -0.388 175.879 176.300 -0.054 0.000 1.035 19 R CA 1.054 56.967 56.100 -0.311 0.000 1.289 19 R CB -2.250 27.730 30.300 -0.532 0.000 1.906 19 R HN 0.550 nan 8.270 nan 0.000 0.540 20 F N 1.499 121.385 119.950 -0.107 0.000 2.410 20 F HA 0.141 4.663 4.527 -0.008 0.000 0.334 20 F C 1.202 177.074 175.800 0.120 0.000 1.134 20 F CA 0.257 58.231 58.000 -0.043 0.000 1.227 20 F CB 0.660 39.491 39.000 -0.283 0.000 1.194 20 F HN -0.078 nan 8.300 nan 0.000 0.571 21 E N 0.863 121.280 120.200 0.363 0.000 2.199 21 E HA 0.608 4.956 4.350 -0.003 0.000 0.269 21 E C -0.288 176.561 176.600 0.415 0.000 0.899 21 E CA -0.728 55.853 56.400 0.303 0.000 0.772 21 E CB 2.143 31.913 29.700 0.117 0.000 1.155 21 E HN 0.756 nan 8.360 nan 0.000 0.408 22 G N 1.611 110.525 108.800 0.191 0.000 2.727 22 G HA2 0.550 4.508 3.960 -0.003 0.000 0.289 22 G HA3 0.550 4.508 3.960 -0.003 0.000 0.289 22 G C -1.369 173.433 174.900 -0.164 0.000 1.418 22 G CA -0.797 44.253 45.100 -0.083 0.000 0.818 22 G HN 0.318 nan 8.290 nan 0.000 0.486 23 L N 0.892 121.991 121.223 -0.207 0.000 2.282 23 L HA 0.399 4.738 4.340 -0.003 0.000 0.288 23 L C 0.157 176.902 176.870 -0.208 0.000 1.033 23 L CA -0.981 53.752 54.840 -0.179 0.000 0.807 23 L CB 1.813 43.793 42.059 -0.131 0.000 1.209 23 L HN 0.171 nan 8.230 nan 0.000 0.423 24 V N 4.316 124.109 119.914 -0.202 0.000 2.529 24 V HA -0.019 4.099 4.120 -0.003 0.000 0.292 24 V C 0.878 176.889 176.094 -0.137 0.000 1.028 24 V CA -0.054 62.142 62.300 -0.172 0.000 1.074 24 V CB 0.981 32.688 31.823 -0.193 0.000 0.958 24 V HN 0.813 nan 8.190 nan 0.000 0.481 25 Q N 4.346 124.080 119.800 -0.110 0.000 2.259 25 Q HA 0.164 4.502 4.340 -0.003 0.000 0.201 25 Q C 0.611 176.581 176.000 -0.050 0.000 0.938 25 Q CA 0.821 56.574 55.803 -0.082 0.000 0.872 25 Q CB 0.420 29.104 28.738 -0.090 0.000 0.971 25 Q HN 0.901 nan 8.270 nan 0.000 0.494 26 R N -1.634 118.841 120.500 -0.041 0.000 2.664 26 R HA 0.655 4.993 4.340 -0.003 0.000 0.266 26 R C -1.390 174.907 176.300 -0.004 0.000 1.046 26 R CA -0.608 55.482 56.100 -0.016 0.000 0.885 26 R CB 1.068 31.359 30.300 -0.016 0.000 1.254 26 R HN -0.191 nan 8.270 nan 0.000 0.465 27 V N 1.102 121.023 119.914 0.013 0.000 2.638 27 V HA 0.764 4.882 4.120 -0.003 0.000 0.306 27 V C -0.778 175.331 176.094 0.024 0.000 1.052 27 V CA -0.467 61.847 62.300 0.024 0.000 0.885 27 V CB 1.766 33.612 31.823 0.039 0.000 0.999 27 V HN 1.028 nan 8.190 nan 0.000 0.424 28 S N 1.634 117.348 115.700 0.023 0.000 2.558 28 S HA 0.495 4.964 4.470 -0.003 0.000 0.277 28 S C -0.797 173.815 174.600 0.020 0.000 1.143 28 S CA -0.628 57.584 58.200 0.019 0.000 0.865 28 S CB 1.930 65.137 63.200 0.011 0.000 1.102 28 S HN 0.814 nan 8.310 nan 0.000 0.454 29 D N 1.079 121.490 120.400 0.019 0.000 2.811 29 D HA -0.163 4.475 4.640 -0.003 0.000 0.231 29 D C 1.127 177.442 176.300 0.025 0.000 1.157 29 D CA 2.124 56.135 54.000 0.019 0.000 0.716 29 D CB -1.685 39.123 40.800 0.014 0.000 1.077 29 D HN 2.077 nan 8.370 nan 0.000 0.428 30 G N -0.582 108.236 108.800 0.031 0.000 2.148 30 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.254 30 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.254 30 G C 0.214 175.143 174.900 0.048 0.000 0.981 30 G CA 0.950 46.072 45.100 0.038 0.000 0.670 30 G HN 0.531 nan 8.290 nan 0.000 0.528 31 K N -0.561 119.866 120.400 0.046 0.000 2.395 31 K HA 0.841 5.159 4.320 -0.003 0.000 0.247 31 K C -0.365 176.270 176.600 0.057 0.000 0.973 31 K CA -0.278 56.045 56.287 0.060 0.000 0.828 31 K CB 2.375 34.901 32.500 0.044 0.000 1.272 31 K HN 0.743 nan 8.250 nan 0.000 0.439 32 A N 0.704 123.575 122.820 0.085 0.000 2.422 32 A HA 0.744 5.063 4.320 -0.003 0.000 0.302 32 A C -1.421 176.210 177.584 0.077 0.000 1.041 32 A CA -0.735 51.341 52.037 0.065 0.000 0.708 32 A CB 1.644 20.679 19.000 0.058 0.000 1.257 32 A HN 0.682 nan 8.150 nan 0.000 0.414 33 A N 1.506 124.334 122.820 0.014 0.000 2.289 33 A HA 0.639 4.957 4.320 -0.003 0.000 0.298 33 A C -0.460 177.092 177.584 -0.054 0.000 1.208 33 A CA -0.316 51.706 52.037 -0.024 0.000 0.845 33 A CB 0.273 19.240 19.000 -0.056 0.000 1.125 33 A HN 1.224 nan 8.150 nan 0.000 0.517 34 V N 3.483 123.355 119.914 -0.071 0.000 2.555 34 V HA 0.418 4.536 4.120 -0.003 0.000 0.302 34 V C -0.579 175.214 176.094 -0.501 0.000 1.038 34 V CA -0.594 61.547 62.300 -0.265 0.000 0.887 34 V CB 1.528 33.191 31.823 -0.266 0.000 0.991 34 V HN 0.822 nan 8.190 nan 0.000 0.434 35 L N 5.379 126.303 121.223 -0.498 0.000 2.272 35 L HA 0.668 5.007 4.340 -0.003 0.000 0.289 35 L C -1.025 175.539 176.870 -0.511 0.000 1.032 35 L CA 0.275 54.852 54.840 -0.439 0.000 0.810 35 L CB 0.626 42.539 42.059 -0.243 0.000 1.205 35 L HN 0.432 nan 8.230 nan 0.000 0.422 36 F N 3.456 123.335 119.950 -0.119 0.000 2.422 36 F HA 0.624 5.150 4.527 -0.003 0.000 0.333 36 F C 0.443 176.232 175.800 -0.019 0.000 1.095 36 F CA -0.473 57.537 58.000 0.015 0.000 1.038 36 F CB 1.349 40.393 39.000 0.073 0.000 1.156 36 F HN 0.422 nan 8.300 nan 0.000 0.483 37 E N 1.530 121.943 120.200 0.355 0.000 2.340 37 E HA 0.310 4.659 4.350 -0.003 0.000 0.273 37 E C -1.452 175.408 176.600 0.433 0.000 0.891 37 E CA -1.007 55.564 56.400 0.284 0.000 0.757 37 E CB 3.134 32.910 29.700 0.125 0.000 1.231 37 E HN 0.711 nan 8.360 nan 0.000 0.439 38 N N 1.162 120.136 118.700 0.456 0.000 3.049 38 N HA 0.246 4.985 4.740 -0.003 0.000 0.241 38 N C 0.198 175.877 175.510 0.282 0.000 1.323 38 N CA 0.406 53.662 53.050 0.342 0.000 0.824 38 N CB 0.615 39.306 38.487 0.339 0.000 1.557 38 N HN 0.739 nan 8.380 nan 0.000 0.612 39 G N 3.220 112.124 108.800 0.174 0.000 2.596 39 G HA2 -0.395 3.563 3.960 -0.003 0.000 0.304 39 G HA3 -0.395 3.563 3.960 -0.003 0.000 0.304 39 G C 0.423 175.409 174.900 0.144 0.000 1.189 39 G CA 0.511 45.693 45.100 0.136 0.000 0.986 39 G HN 0.592 nan 8.290 nan 0.000 0.548 40 N N 0.311 119.103 118.700 0.153 0.000 2.398 40 N HA 0.131 4.869 4.740 -0.003 0.000 0.188 40 N C 0.264 175.881 175.510 0.179 0.000 1.122 40 N CA 0.645 53.773 53.050 0.130 0.000 0.866 40 N CB 0.089 38.639 38.487 0.105 0.000 0.970 40 N HN 0.502 nan 8.380 nan 0.000 0.462 41 W N 3.025 124.357 121.300 0.054 0.000 2.438 41 W HA 0.302 4.962 4.660 0.001 0.000 0.324 41 W C -0.668 175.897 176.519 0.076 0.000 1.119 41 W CA -0.471 56.915 57.345 0.068 0.000 1.221 41 W CB 0.746 30.260 29.460 0.090 0.000 1.253 41 W HN 0.030 nan 8.180 nan 0.000 0.555 42 D N 4.293 124.139 120.400 -0.923 0.000 2.623 42 D HA 0.317 4.956 4.640 -0.003 0.000 0.241 42 D C -1.668 173.935 176.300 -1.160 0.000 1.241 42 D CA -0.822 52.616 54.000 -0.937 0.000 0.788 42 D CB 2.040 42.617 40.800 -0.371 0.000 1.413 42 D HN 0.153 nan 8.370 nan 0.000 0.429 43 K N 0.744 120.638 120.400 -0.844 0.000 2.550 43 K HA 0.377 4.695 4.320 -0.003 0.000 0.252 43 K C -1.682 174.745 176.600 -0.287 0.000 0.943 43 K CA -0.710 55.258 56.287 -0.532 0.000 0.806 43 K CB 2.463 34.629 32.500 -0.557 0.000 1.289 43 K HN 0.513 nan 8.250 nan 0.000 0.435 44 L N 3.878 124.971 121.223 -0.216 0.000 2.287 44 L HA 0.549 4.887 4.340 -0.003 0.000 0.287 44 L C -1.237 175.548 176.870 -0.142 0.000 1.022 44 L CA -0.452 54.279 54.840 -0.182 0.000 0.814 44 L CB 1.487 43.453 42.059 -0.155 0.000 1.217 44 L HN 0.293 nan 8.230 nan 0.000 0.420 45 V N 3.256 123.090 119.914 -0.133 0.000 2.789 45 V HA 0.552 4.670 4.120 -0.003 0.000 0.311 45 V C -0.096 175.804 176.094 -0.324 0.000 1.073 45 V CA -0.641 61.526 62.300 -0.221 0.000 0.921 45 V CB 2.248 33.950 31.823 -0.201 0.000 1.009 45 V HN 0.752 nan 8.190 nan 0.000 0.426 46 T N 4.666 118.983 114.554 -0.394 0.000 2.795 46 T HA 0.736 5.084 4.350 -0.003 0.000 0.282 46 T C -0.849 173.593 174.700 -0.430 0.000 0.980 46 T CA 0.085 62.029 62.100 -0.261 0.000 1.012 46 T CB 0.395 69.182 68.868 -0.136 0.000 0.936 46 T HN 0.337 nan 8.240 nan 0.000 0.457 47 F N 0.924 120.899 119.950 0.041 0.000 2.593 47 F HA 0.544 5.067 4.527 -0.007 0.000 0.320 47 F C 0.827 176.652 175.800 0.042 0.000 1.060 47 F CA -1.412 56.624 58.000 0.060 0.000 0.940 47 F CB 1.521 40.575 39.000 0.089 0.000 1.268 47 F HN 0.205 nan 8.300 nan 0.000 0.475 48 R N 1.445 122.097 120.500 0.254 0.000 2.539 48 R HA 0.291 4.629 4.340 -0.003 0.000 0.275 48 R C 0.992 177.383 176.300 0.151 0.000 1.077 48 R CA -0.495 55.695 56.100 0.151 0.000 1.097 48 R CB 0.613 30.982 30.300 0.115 0.000 1.018 48 R HN 0.731 nan 8.270 nan 0.000 0.483 49 L N 1.217 122.501 121.223 0.101 0.000 2.127 49 L HA -0.230 4.108 4.340 -0.003 0.000 0.211 49 L C 2.241 179.150 176.870 0.065 0.000 1.089 49 L CA 1.659 56.545 54.840 0.077 0.000 0.757 49 L CB -0.406 41.688 42.059 0.058 0.000 0.899 49 L HN 0.753 nan 8.230 nan 0.000 0.434 50 S N -1.323 114.418 115.700 0.069 0.000 2.595 50 S HA -0.123 4.346 4.470 -0.003 0.000 0.235 50 S C 1.314 175.953 174.600 0.065 0.000 0.974 50 S CA 0.660 58.896 58.200 0.060 0.000 0.942 50 S CB -0.248 62.986 63.200 0.056 0.000 0.766 50 S HN 0.530 nan 8.310 nan 0.000 0.536 51 E N 0.261 120.509 120.200 0.080 0.000 2.481 51 E HA 0.348 4.696 4.350 -0.003 0.000 0.198 51 E C -0.424 176.158 176.600 -0.030 0.000 1.027 51 E CA -0.046 56.395 56.400 0.069 0.000 0.900 51 E CB 0.346 30.149 29.700 0.171 0.000 0.993 51 E HN 0.531 nan 8.360 nan 0.000 0.482 52 L N 1.393 122.602 121.223 -0.024 0.000 2.388 52 L HA 0.440 4.778 4.340 -0.003 0.000 0.264 52 L C -0.473 176.384 176.870 -0.021 0.000 0.998 52 L CA -0.960 53.841 54.840 -0.064 0.000 0.817 52 L CB 2.046 44.058 42.059 -0.078 0.000 1.338 52 L HN -0.025 nan 8.230 nan 0.000 0.414 53 E N 1.639 121.824 120.200 -0.025 0.000 2.293 53 E HA 0.755 5.103 4.350 -0.003 0.000 0.270 53 E C -1.182 175.408 176.600 -0.016 0.000 0.879 53 E CA -1.040 55.355 56.400 -0.008 0.000 0.756 53 E CB 2.248 31.948 29.700 0.000 0.000 1.208 53 E HN 0.583 nan 8.360 nan 0.000 0.428 54 A N 2.242 125.058 122.820 -0.006 0.000 2.425 54 A HA 0.514 4.832 4.320 -0.003 0.000 0.249 54 A C 0.305 177.886 177.584 -0.006 0.000 1.084 54 A CA -0.094 51.936 52.037 -0.011 0.000 0.781 54 A CB 0.332 19.341 19.000 0.016 0.000 1.019 54 A HN 0.850 nan 8.150 nan 0.000 0.490 55 V N -0.496 119.409 119.914 -0.014 0.000 3.181 55 V HA 0.597 4.716 4.120 -0.003 0.000 0.308 55 V C -0.451 175.640 176.094 -0.005 0.000 1.214 55 V CA -1.427 60.869 62.300 -0.007 0.000 1.053 55 V CB 1.432 33.248 31.823 -0.011 0.000 1.069 55 V HN 0.859 nan 8.190 nan 0.000 0.441 56 K N 1.681 122.082 120.400 0.002 0.000 2.326 56 K HA 0.423 4.741 4.320 -0.003 0.000 0.275 56 K C -2.202 174.398 176.600 -0.000 0.000 1.018 56 K CA -1.018 55.273 56.287 0.007 0.000 0.962 56 K CB 0.194 32.699 32.500 0.008 0.000 0.953 56 K HN 0.607 nan 8.250 nan 0.000 0.475 57 P HA 0.000 nan 4.420 nan 0.000 0.216 57 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 57 P CB 0.000 31.703 31.700 0.005 0.000 0.726