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 1otf_1_E DATA FIRST_RESID 2 DATA SEQUENCE PIAQLYIIEG RTDEQKETLI RQVSEAMANS LDAPLERVRV LITEMPKNHF DATA SEQUENCE GIGGEPASK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.298 177.300 -0.004 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 I N 0.852 121.419 120.570 -0.004 0.000 2.530 3 I HA 0.725 4.895 4.170 -0.001 0.000 0.297 3 I C 0.082 176.192 176.117 -0.012 0.000 1.011 3 I CA -0.803 60.491 61.300 -0.010 0.000 1.107 3 I CB 2.141 40.134 38.000 -0.011 0.000 1.285 3 I HN 0.612 nan 8.210 nan 0.000 0.436 4 A N 5.189 127.995 122.820 -0.024 0.000 2.331 4 A HA 0.608 4.928 4.320 -0.001 0.000 0.320 4 A C -0.817 176.728 177.584 -0.066 0.000 1.138 4 A CA -0.494 51.526 52.037 -0.029 0.000 0.790 4 A CB 1.377 20.360 19.000 -0.028 0.000 1.206 4 A HN 0.727 nan 8.150 nan 0.000 0.470 5 Q N 2.724 122.470 119.800 -0.090 0.000 2.322 5 Q HA 0.646 4.986 4.340 -0.001 0.000 0.265 5 Q C -1.827 173.973 176.000 -0.333 0.000 0.985 5 Q CA -0.500 55.164 55.803 -0.232 0.000 0.849 5 Q CB 1.038 29.606 28.738 -0.283 0.000 1.274 5 Q HN 0.738 nan 8.270 nan 0.000 0.449 6 L N 4.744 125.763 121.223 -0.340 0.000 2.280 6 L HA 0.413 4.753 4.340 -0.001 0.000 0.287 6 L C -1.209 175.465 176.870 -0.326 0.000 1.023 6 L CA -0.900 53.800 54.840 -0.234 0.000 0.819 6 L CB 0.680 42.672 42.059 -0.113 0.000 1.212 6 L HN 0.677 nan 8.230 nan 0.000 0.420 7 Y N 4.945 125.233 120.300 -0.020 0.000 2.434 7 Y HA 0.565 5.115 4.550 0.001 0.000 0.341 7 Y C 0.319 176.173 175.900 -0.076 0.000 0.965 7 Y CA -0.787 57.298 58.100 -0.024 0.000 1.205 7 Y CB 0.715 39.177 38.460 0.003 0.000 1.121 7 Y HN 0.429 nan 8.280 nan 0.000 0.507 8 I N 0.176 120.764 120.570 0.030 0.000 2.828 8 I HA 0.654 4.824 4.170 -0.001 0.000 0.302 8 I C -0.859 175.229 176.117 -0.047 0.000 1.101 8 I CA -1.293 59.980 61.300 -0.045 0.000 1.031 8 I CB 2.176 40.148 38.000 -0.047 0.000 1.231 8 I HN 0.284 nan 8.210 nan 0.000 0.427 9 I N 3.008 123.523 120.570 -0.091 0.000 2.519 9 I HA 0.167 4.336 4.170 -0.001 0.000 0.287 9 I C 0.779 176.871 176.117 -0.042 0.000 1.047 9 I CA -0.180 61.082 61.300 -0.063 0.000 1.381 9 I CB 0.602 38.549 38.000 -0.087 0.000 1.417 9 I HN 0.693 nan 8.210 nan 0.000 0.540 10 E N 3.485 123.665 120.200 -0.033 0.000 2.521 10 E HA 0.017 4.367 4.350 -0.001 0.000 0.270 10 E C 0.941 177.524 176.600 -0.027 0.000 1.082 10 E CA 1.097 57.478 56.400 -0.031 0.000 0.997 10 E CB 0.188 29.867 29.700 -0.035 0.000 0.990 10 E HN 0.986 nan 8.360 nan 0.000 0.458 11 G N 1.051 109.837 108.800 -0.024 0.000 2.260 11 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.179 11 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.179 11 G C -0.201 174.688 174.900 -0.019 0.000 1.002 11 G CA -0.572 44.516 45.100 -0.020 0.000 0.677 11 G HN 0.239 nan 8.290 nan 0.000 0.486 12 R N 1.669 122.157 120.500 -0.021 0.000 2.540 12 R HA 0.669 5.008 4.340 -0.001 0.000 0.287 12 R C 0.834 177.123 176.300 -0.018 0.000 0.980 12 R CA 0.011 56.099 56.100 -0.020 0.000 0.966 12 R CB 0.521 30.808 30.300 -0.023 0.000 1.106 12 R HN 0.475 nan 8.270 nan 0.000 0.480 13 T N -1.884 112.660 114.554 -0.015 0.000 2.813 13 T HA 0.074 4.423 4.350 -0.001 0.000 0.297 13 T C 0.682 175.374 174.700 -0.015 0.000 1.036 13 T CA -0.611 61.480 62.100 -0.014 0.000 1.044 13 T CB 0.669 69.530 68.868 -0.012 0.000 0.993 13 T HN 0.332 nan 8.240 nan 0.000 0.535 14 D N 0.045 120.437 120.400 -0.013 0.000 2.182 14 D HA -0.109 4.531 4.640 -0.001 0.000 0.201 14 D C 1.740 178.032 176.300 -0.014 0.000 0.986 14 D CA 1.344 55.336 54.000 -0.014 0.000 0.847 14 D CB -0.105 40.688 40.800 -0.012 0.000 0.942 14 D HN 0.868 nan 8.370 nan 0.000 0.467 15 E N 0.034 120.227 120.200 -0.012 0.000 2.230 15 E HA -0.073 4.277 4.350 -0.001 0.000 0.192 15 E C 1.752 178.344 176.600 -0.013 0.000 0.987 15 E CA 0.180 56.573 56.400 -0.012 0.000 0.841 15 E CB 0.214 29.909 29.700 -0.010 0.000 0.783 15 E HN 0.291 nan 8.360 nan 0.000 0.481 16 Q N 0.153 119.945 119.800 -0.014 0.000 2.230 16 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 16 Q C 1.869 177.859 176.000 -0.018 0.000 0.963 16 Q CA 1.014 56.808 55.803 -0.015 0.000 0.866 16 Q CB 0.115 28.844 28.738 -0.016 0.000 0.931 16 Q HN 0.086 nan 8.270 nan 0.000 0.452 17 K N 0.715 121.103 120.400 -0.019 0.000 2.103 17 K HA -0.144 4.176 4.320 -0.001 0.000 0.204 17 K C 1.964 178.552 176.600 -0.021 0.000 1.052 17 K CA 0.921 57.195 56.287 -0.022 0.000 0.945 17 K CB 0.065 32.551 32.500 -0.023 0.000 0.722 17 K HN 0.180 nan 8.250 nan 0.000 0.443 18 E N 0.318 120.508 120.200 -0.018 0.000 2.072 18 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 18 E C 1.577 178.168 176.600 -0.015 0.000 0.985 18 E CA 1.341 57.731 56.400 -0.016 0.000 0.801 18 E CB 0.153 29.845 29.700 -0.014 0.000 0.750 18 E HN 0.213 nan 8.360 nan 0.000 0.452 19 T N 1.901 116.447 114.554 -0.014 0.000 2.684 19 T HA -0.210 4.140 4.350 -0.001 0.000 0.267 19 T C 1.855 176.546 174.700 -0.015 0.000 1.036 19 T CA 1.371 63.463 62.100 -0.013 0.000 1.148 19 T CB -0.357 68.503 68.868 -0.012 0.000 0.863 19 T HN 0.142 nan 8.240 nan 0.000 0.436 20 L N 0.907 122.119 121.223 -0.018 0.000 2.012 20 L HA -0.036 4.303 4.340 -0.001 0.000 0.210 20 L C 2.205 179.062 176.870 -0.021 0.000 1.073 20 L CA 1.628 56.456 54.840 -0.020 0.000 0.748 20 L CB -0.613 41.431 42.059 -0.025 0.000 0.891 20 L HN 0.275 nan 8.230 nan 0.000 0.431 21 I N -0.735 119.822 120.570 -0.023 0.000 2.163 21 I HA -0.325 3.845 4.170 -0.001 0.000 0.243 21 I C 2.788 178.894 176.117 -0.018 0.000 1.085 21 I CA 1.691 62.977 61.300 -0.023 0.000 1.347 21 I CB -0.399 37.587 38.000 -0.023 0.000 1.044 21 I HN 0.325 nan 8.210 nan 0.000 0.408 22 R N 0.763 121.254 120.500 -0.015 0.000 2.070 22 R HA -0.217 4.123 4.340 -0.001 0.000 0.233 22 R C 2.358 178.651 176.300 -0.011 0.000 1.137 22 R CA 1.784 57.877 56.100 -0.012 0.000 0.945 22 R CB -0.188 30.105 30.300 -0.011 0.000 0.845 22 R HN 0.419 nan 8.270 nan 0.000 0.430 23 Q N -0.319 119.474 119.800 -0.011 0.000 2.084 23 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 23 Q C 2.225 178.220 176.000 -0.010 0.000 0.978 23 Q CA 1.739 57.536 55.803 -0.009 0.000 0.844 23 Q CB -0.002 28.730 28.738 -0.009 0.000 0.898 23 Q HN 0.237 nan 8.270 nan 0.000 0.426 24 V N 0.635 120.542 119.914 -0.012 0.000 2.343 24 V HA -0.259 3.861 4.120 -0.001 0.000 0.247 24 V C 2.256 178.344 176.094 -0.010 0.000 1.051 24 V CA 1.886 64.179 62.300 -0.011 0.000 1.036 24 V CB -0.530 31.284 31.823 -0.016 0.000 0.654 24 V HN 0.299 nan 8.190 nan 0.000 0.451 25 S N -0.305 115.387 115.700 -0.012 0.000 2.359 25 S HA -0.259 4.211 4.470 -0.001 0.000 0.224 25 S C 1.896 176.491 174.600 -0.008 0.000 1.035 25 S CA 1.884 60.077 58.200 -0.011 0.000 1.018 25 S CB -0.350 62.843 63.200 -0.012 0.000 0.876 25 S HN 0.717 nan 8.310 nan 0.000 0.448 26 E N 1.306 121.502 120.200 -0.007 0.000 2.085 26 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 26 E C 2.385 178.983 176.600 -0.004 0.000 0.994 26 E CA 1.022 57.418 56.400 -0.005 0.000 0.801 26 E CB -0.299 29.398 29.700 -0.005 0.000 0.743 26 E HN 0.526 nan 8.360 nan 0.000 0.453 27 A N 1.352 124.169 122.820 -0.004 0.000 1.908 27 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 27 A C 2.198 179.781 177.584 -0.002 0.000 1.181 27 A CA 1.518 53.553 52.037 -0.003 0.000 0.627 27 A CB -0.455 18.544 19.000 -0.002 0.000 0.818 27 A HN 0.133 nan 8.150 nan 0.000 0.445 28 M N -0.781 118.817 119.600 -0.003 0.000 2.132 28 M HA -0.094 4.385 4.480 -0.001 0.000 0.263 28 M C 2.569 178.868 176.300 -0.001 0.000 1.065 28 M CA 1.326 56.625 55.300 -0.002 0.000 1.122 28 M CB -0.420 32.178 32.600 -0.003 0.000 1.365 28 M HN 0.478 nan 8.290 nan 0.000 0.411 29 A N 0.894 123.712 122.820 -0.003 0.000 1.902 29 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 29 A C 1.864 179.447 177.584 -0.001 0.000 1.181 29 A CA 1.837 53.873 52.037 -0.002 0.000 0.623 29 A CB -0.731 18.267 19.000 -0.003 0.000 0.818 29 A HN 0.451 nan 8.150 nan 0.000 0.443 30 N N 0.312 119.012 118.700 -0.001 0.000 2.080 30 N HA -0.087 4.653 4.740 -0.001 0.000 0.189 30 N C 2.019 177.529 175.510 0.000 0.000 1.036 30 N CA 1.714 54.764 53.050 -0.001 0.000 0.846 30 N CB -0.642 37.844 38.487 -0.001 0.000 1.015 30 N HN 0.418 nan 8.380 nan 0.000 0.423 31 S N 0.943 116.643 115.700 0.001 0.000 2.368 31 S HA 0.040 4.510 4.470 -0.001 0.000 0.225 31 S C 1.931 176.532 174.600 0.002 0.000 1.030 31 S CA 0.750 58.951 58.200 0.002 0.000 0.999 31 S CB -0.151 63.050 63.200 0.002 0.000 0.844 31 S HN 0.255 nan 8.310 nan 0.000 0.459 32 L N 0.884 122.108 121.223 0.002 0.000 2.567 32 L HA 0.158 4.497 4.340 -0.001 0.000 0.225 32 L C 0.067 176.938 176.870 0.001 0.000 1.119 32 L CA 0.113 54.954 54.840 0.002 0.000 0.871 32 L CB -0.319 41.741 42.059 0.002 0.000 1.036 32 L HN 0.180 nan 8.230 nan 0.000 0.459 33 D N 1.364 121.764 120.400 0.001 0.000 2.705 33 D HA -0.143 4.497 4.640 -0.001 0.000 0.240 33 D C -0.005 176.295 176.300 -0.000 0.000 1.137 33 D CA 0.792 54.792 54.000 0.000 0.000 0.677 33 D CB -0.200 40.601 40.800 0.000 0.000 1.049 33 D HN 0.372 nan 8.370 nan 0.000 0.427 34 A N 1.130 123.950 122.820 -0.001 0.000 2.355 34 A HA 0.733 5.053 4.320 -0.001 0.000 0.324 34 A C -2.299 175.284 177.584 -0.002 0.000 1.117 34 A CA -1.207 50.829 52.037 -0.001 0.000 0.785 34 A CB 1.307 20.306 19.000 -0.001 0.000 1.254 34 A HN -0.015 nan 8.150 nan 0.000 0.453 35 P HA -0.042 nan 4.420 nan 0.000 0.263 35 P C 0.812 178.110 177.300 -0.003 0.000 1.175 35 P CA -0.076 63.022 63.100 -0.002 0.000 0.761 35 P CB 0.413 32.112 31.700 -0.002 0.000 0.794 36 L N 4.106 125.327 121.223 -0.004 0.000 2.131 36 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 36 L C 2.170 179.037 176.870 -0.005 0.000 1.092 36 L CA 1.866 56.703 54.840 -0.005 0.000 0.759 36 L CB -1.085 40.971 42.059 -0.005 0.000 0.903 36 L HN 0.505 nan 8.230 nan 0.000 0.435 37 E N -1.507 118.690 120.200 -0.005 0.000 2.268 37 E HA -0.245 4.105 4.350 -0.001 0.000 0.195 37 E C 1.949 178.546 176.600 -0.005 0.000 0.995 37 E CA 0.829 57.226 56.400 -0.005 0.000 0.836 37 E CB -0.204 29.493 29.700 -0.004 0.000 0.763 37 E HN 0.258 nan 8.360 nan 0.000 0.491 38 R N 0.636 121.134 120.500 -0.005 0.000 2.300 38 R HA 0.198 4.537 4.340 -0.001 0.000 0.199 38 R C -0.258 176.038 176.300 -0.006 0.000 0.920 38 R CA 0.006 56.103 56.100 -0.005 0.000 1.046 38 R CB 0.450 30.748 30.300 -0.003 0.000 0.984 38 R HN 0.003 nan 8.270 nan 0.000 0.493 39 V N 2.839 122.749 119.914 -0.007 0.000 2.585 39 V HA 0.090 4.209 4.120 -0.001 0.000 0.296 39 V C 0.451 176.538 176.094 -0.011 0.000 1.035 39 V CA 0.290 62.585 62.300 -0.009 0.000 1.084 39 V CB 0.689 32.507 31.823 -0.008 0.000 0.953 39 V HN 0.187 nan 8.190 nan 0.000 0.483 40 R N 3.694 124.186 120.500 -0.014 0.000 2.562 40 R HA 0.738 5.078 4.340 -0.001 0.000 0.298 40 R C -1.298 174.988 176.300 -0.024 0.000 0.961 40 R CA -0.666 55.423 56.100 -0.018 0.000 0.881 40 R CB 2.130 32.420 30.300 -0.017 0.000 1.159 40 R HN 0.470 nan 8.270 nan 0.000 0.450 41 V N 4.412 124.308 119.914 -0.030 0.000 2.656 41 V HA 0.518 4.637 4.120 -0.001 0.000 0.307 41 V C -0.447 175.616 176.094 -0.052 0.000 1.051 41 V CA -0.851 61.424 62.300 -0.042 0.000 0.893 41 V CB 2.359 34.159 31.823 -0.039 0.000 0.999 41 V HN 0.521 nan 8.190 nan 0.000 0.426 42 L N 5.348 126.526 121.223 -0.076 0.000 2.356 42 L HA 0.633 4.973 4.340 -0.001 0.000 0.277 42 L C -0.757 176.035 176.870 -0.129 0.000 0.996 42 L CA -0.397 54.388 54.840 -0.092 0.000 0.822 42 L CB 1.973 43.971 42.059 -0.100 0.000 1.256 42 L HN 0.442 nan 8.230 nan 0.000 0.413 43 I N 2.322 122.829 120.570 -0.106 0.000 2.321 43 I HA 0.293 4.463 4.170 -0.001 0.000 0.291 43 I C -0.192 175.859 176.117 -0.110 0.000 0.998 43 I CA -0.094 61.139 61.300 -0.112 0.000 1.227 43 I CB 1.671 39.629 38.000 -0.071 0.000 1.368 43 I HN 0.563 nan 8.210 nan 0.000 0.466 44 T N 5.434 119.898 114.554 -0.151 0.000 2.963 44 T HA 0.187 4.537 4.350 -0.001 0.000 0.343 44 T C -0.202 174.493 174.700 -0.008 0.000 1.146 44 T CA -0.461 61.585 62.100 -0.091 0.000 1.016 44 T CB 0.388 69.172 68.868 -0.141 0.000 1.046 44 T HN 0.535 nan 8.240 nan 0.000 0.496 45 E N 4.609 124.810 120.200 0.002 0.000 2.283 45 E HA 0.540 4.890 4.350 -0.001 0.000 0.278 45 E C -0.225 176.397 176.600 0.037 0.000 1.027 45 E CA -0.610 55.797 56.400 0.011 0.000 0.843 45 E CB 0.630 30.324 29.700 -0.010 0.000 1.062 45 E HN 0.628 nan 8.360 nan 0.000 0.401 46 M N 2.357 121.978 119.600 0.035 0.000 2.550 46 M HA 0.596 5.076 4.480 -0.001 0.000 0.292 46 M C -2.795 173.477 176.300 -0.047 0.000 1.221 46 M CA -2.503 52.812 55.300 0.026 0.000 0.873 46 M CB 2.072 34.761 32.600 0.149 0.000 1.727 46 M HN 0.094 nan 8.290 nan 0.000 0.459 47 P HA 0.103 nan 4.420 nan 0.000 0.268 47 P C -0.165 177.108 177.300 -0.045 0.000 1.208 47 P CA 0.052 63.038 63.100 -0.189 0.000 0.777 47 P CB 0.601 32.066 31.700 -0.392 0.000 0.875 48 K N 2.789 123.192 120.400 0.004 0.000 2.103 48 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 48 K C 1.469 178.155 176.600 0.143 0.000 1.048 48 K CA 1.644 57.979 56.287 0.079 0.000 0.930 48 K CB -0.400 32.130 32.500 0.051 0.000 0.716 48 K HN 0.495 nan 8.250 nan 0.000 0.444 49 N N -0.828 117.934 118.700 0.103 0.000 2.449 49 N HA -0.104 4.636 4.740 -0.001 0.000 0.191 49 N C 0.156 175.821 175.510 0.259 0.000 1.161 49 N CA 0.597 53.734 53.050 0.144 0.000 0.863 49 N CB -0.005 38.551 38.487 0.116 0.000 0.980 49 N HN 0.245 nan 8.380 nan 0.000 0.458 50 H N -0.705 118.426 119.070 0.101 0.000 2.549 50 H HA 0.314 4.869 4.556 -0.002 0.000 0.279 50 H C -1.277 174.136 175.328 0.143 0.000 1.018 50 H CA -0.720 55.385 56.048 0.093 0.000 1.175 50 H CB -0.175 29.644 29.762 0.095 0.000 1.485 50 H HN 0.188 nan 8.280 nan 0.000 0.543 51 F N 0.770 120.788 119.950 0.114 0.000 2.460 51 F HA 0.596 5.122 4.527 -0.001 0.000 0.341 51 F C 0.258 176.078 175.800 0.032 0.000 1.130 51 F CA -1.012 57.023 58.000 0.058 0.000 0.962 51 F CB 1.162 40.194 39.000 0.053 0.000 1.171 51 F HN -0.009 nan 8.300 nan 0.000 0.436 52 G N 6.633 114.952 108.800 -0.801 0.000 2.372 52 G HA2 0.613 4.572 3.960 -0.001 0.000 0.323 52 G HA3 0.613 4.572 3.960 -0.001 0.000 0.323 52 G C -1.368 173.113 174.900 -0.697 0.000 1.152 52 G CA -0.639 44.137 45.100 -0.540 0.000 0.906 52 G HN 0.614 nan 8.290 nan 0.000 0.460 53 I N 1.851 122.181 120.570 -0.400 0.000 2.420 53 I HA 0.379 4.548 4.170 -0.001 0.000 0.282 53 I C 1.015 177.059 176.117 -0.121 0.000 1.019 53 I CA -0.347 60.818 61.300 -0.226 0.000 1.130 53 I CB 1.821 39.780 38.000 -0.069 0.000 1.262 53 I HN 0.807 nan 8.210 nan 0.000 0.454 54 G N 4.338 113.076 108.800 -0.104 0.000 2.356 54 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.296 54 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.296 54 G C 1.010 175.869 174.900 -0.068 0.000 1.022 54 G CA 0.730 45.789 45.100 -0.068 0.000 0.961 54 G HN 1.516 nan 8.290 nan 0.000 0.510 55 G N -1.967 106.780 108.800 -0.089 0.000 2.175 55 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.244 55 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.244 55 G C -0.015 174.844 174.900 -0.069 0.000 0.982 55 G CA 0.673 45.729 45.100 -0.074 0.000 0.641 55 G HN 0.913 nan 8.290 nan 0.000 0.527 56 E N 1.072 121.226 120.200 -0.077 0.000 2.199 56 E HA 0.449 4.799 4.350 -0.001 0.000 0.269 56 E C -2.662 173.895 176.600 -0.072 0.000 0.899 56 E CA -1.858 54.508 56.400 -0.055 0.000 0.772 56 E CB 2.622 32.303 29.700 -0.032 0.000 1.155 56 E HN 0.124 nan 8.360 nan 0.000 0.408 57 P HA 0.040 nan 4.420 nan 0.000 0.271 57 P C 0.343 177.656 177.300 0.022 0.000 1.218 57 P CA 0.104 63.193 63.100 -0.019 0.000 0.780 57 P CB 0.725 32.437 31.700 0.019 0.000 0.901 58 A N 3.184 126.058 122.820 0.089 0.000 1.917 58 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 58 A C 2.248 179.899 177.584 0.112 0.000 1.182 58 A CA 2.587 54.733 52.037 0.181 0.000 0.633 58 A CB -1.888 17.351 19.000 0.397 0.000 0.819 58 A HN 0.657 nan 8.150 nan 0.000 0.448 59 S N -2.031 113.725 115.700 0.092 0.000 2.402 59 S HA -0.092 4.378 4.470 -0.001 0.000 0.233 59 S C 0.791 175.417 174.600 0.043 0.000 1.030 59 S CA 1.437 59.673 58.200 0.060 0.000 1.003 59 S CB -0.228 63.003 63.200 0.052 0.000 0.813 59 S HN 0.539 nan 8.310 nan 0.000 0.477 60 K N 0.000 120.422 120.400 0.037 0.000 0.000 60 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 60 K CA 0.000 56.301 56.287 0.024 0.000 0.000 60 K CB 0.000 32.514 32.500 0.023 0.000 0.000 60 K HN 0.000 nan 8.250 nan 0.000 0.000