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_F 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 0.000 177.296 177.300 -0.007 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 I N 1.147 121.712 120.570 -0.008 0.000 2.545 3 I HA 0.766 4.935 4.170 -0.003 0.000 0.292 3 I C -0.117 175.990 176.117 -0.017 0.000 1.040 3 I CA -0.779 60.512 61.300 -0.014 0.000 1.068 3 I CB 2.284 40.276 38.000 -0.013 0.000 1.251 3 I HN 0.625 nan 8.210 nan 0.000 0.424 4 A N 5.349 128.152 122.820 -0.029 0.000 2.355 4 A HA 0.659 4.977 4.320 -0.003 0.000 0.317 4 A C -0.910 176.629 177.584 -0.074 0.000 1.094 4 A CA -0.516 51.499 52.037 -0.036 0.000 0.764 4 A CB 1.596 20.576 19.000 -0.033 0.000 1.230 4 A HN 0.720 nan 8.150 nan 0.000 0.448 5 Q N 2.582 122.322 119.800 -0.100 0.000 2.333 5 Q HA 0.642 4.981 4.340 -0.003 0.000 0.268 5 Q C -1.858 173.933 176.000 -0.348 0.000 1.007 5 Q CA -0.463 55.198 55.803 -0.236 0.000 0.810 5 Q CB 0.974 29.553 28.738 -0.265 0.000 1.264 5 Q HN 0.735 nan 8.270 nan 0.000 0.452 6 L N 4.399 125.408 121.223 -0.355 0.000 2.296 6 L HA 0.450 4.788 4.340 -0.003 0.000 0.286 6 L C -1.174 175.476 176.870 -0.366 0.000 1.023 6 L CA -0.962 53.719 54.840 -0.265 0.000 0.812 6 L CB 0.813 42.797 42.059 -0.125 0.000 1.223 6 L HN 0.658 nan 8.230 nan 0.000 0.421 7 Y N 4.727 124.996 120.300 -0.051 0.000 2.417 7 Y HA 0.583 5.130 4.550 -0.005 0.000 0.336 7 Y C 0.285 176.118 175.900 -0.111 0.000 0.961 7 Y CA -0.813 57.248 58.100 -0.066 0.000 1.215 7 Y CB 0.878 39.297 38.460 -0.069 0.000 1.120 7 Y HN 0.433 nan 8.280 nan 0.000 0.499 8 I N 0.290 120.875 120.570 0.025 0.000 2.785 8 I HA 0.667 4.835 4.170 -0.003 0.000 0.302 8 I C -0.877 175.226 176.117 -0.024 0.000 1.069 8 I CA -1.230 60.052 61.300 -0.031 0.000 1.045 8 I CB 2.227 40.206 38.000 -0.035 0.000 1.236 8 I HN 0.330 nan 8.210 nan 0.000 0.429 9 I N 2.707 123.252 120.570 -0.041 0.000 2.472 9 I HA 0.183 4.352 4.170 -0.003 0.000 0.290 9 I C 0.823 176.932 176.117 -0.012 0.000 1.016 9 I CA -0.230 61.062 61.300 -0.014 0.000 1.348 9 I CB 0.903 38.901 38.000 -0.003 0.000 1.417 9 I HN 0.738 nan 8.210 nan 0.000 0.521 10 E N 2.914 123.107 120.200 -0.013 0.000 2.680 10 E HA -0.089 4.260 4.350 -0.003 0.000 0.278 10 E C 0.917 177.510 176.600 -0.013 0.000 1.018 10 E CA 1.460 57.849 56.400 -0.017 0.000 0.991 10 E CB 0.176 29.861 29.700 -0.025 0.000 1.006 10 E HN 0.958 nan 8.360 nan 0.000 0.464 11 G N 1.844 110.636 108.800 -0.013 0.000 2.192 11 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.193 11 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.193 11 G C -0.053 174.841 174.900 -0.010 0.000 0.999 11 G CA -0.124 44.971 45.100 -0.010 0.000 0.659 11 G HN 0.392 nan 8.290 nan 0.000 0.503 12 R N 1.617 122.110 120.500 -0.012 0.000 2.457 12 R HA 0.624 4.962 4.340 -0.003 0.000 0.284 12 R C 1.309 177.602 176.300 -0.011 0.000 1.024 12 R CA 0.471 56.564 56.100 -0.012 0.000 1.025 12 R CB 0.746 31.037 30.300 -0.015 0.000 1.063 12 R HN 0.370 nan 8.270 nan 0.000 0.493 13 T N -1.563 112.985 114.554 -0.010 0.000 2.701 13 T HA 0.031 4.379 4.350 -0.003 0.000 0.303 13 T C 0.580 175.274 174.700 -0.011 0.000 1.030 13 T CA -0.561 61.534 62.100 -0.009 0.000 1.010 13 T CB 0.524 69.388 68.868 -0.008 0.000 1.007 13 T HN 0.396 nan 8.240 nan 0.000 0.532 14 D N -0.252 120.142 120.400 -0.010 0.000 2.144 14 D HA -0.058 4.580 4.640 -0.003 0.000 0.200 14 D C 1.981 178.275 176.300 -0.011 0.000 0.978 14 D CA 1.318 55.312 54.000 -0.011 0.000 0.833 14 D CB -0.286 40.508 40.800 -0.010 0.000 0.961 14 D HN 0.892 nan 8.370 nan 0.000 0.470 15 E N 0.769 120.963 120.200 -0.010 0.000 2.051 15 E HA -0.200 4.148 4.350 -0.003 0.000 0.192 15 E C 1.969 178.563 176.600 -0.010 0.000 0.991 15 E CA 1.118 57.513 56.400 -0.009 0.000 0.799 15 E CB 0.065 29.760 29.700 -0.008 0.000 0.748 15 E HN 0.243 nan 8.360 nan 0.000 0.449 16 Q N 0.192 119.986 119.800 -0.011 0.000 2.084 16 Q HA -0.180 4.158 4.340 -0.003 0.000 0.202 16 Q C 2.231 178.223 176.000 -0.015 0.000 0.978 16 Q CA 1.617 57.413 55.803 -0.012 0.000 0.844 16 Q CB -0.064 28.667 28.738 -0.012 0.000 0.898 16 Q HN 0.232 nan 8.270 nan 0.000 0.426 17 K N 0.640 121.030 120.400 -0.016 0.000 2.057 17 K HA -0.183 4.136 4.320 -0.003 0.000 0.207 17 K C 2.019 178.607 176.600 -0.020 0.000 1.049 17 K CA 1.032 57.307 56.287 -0.020 0.000 0.931 17 K CB -0.059 32.428 32.500 -0.021 0.000 0.714 17 K HN 0.228 nan 8.250 nan 0.000 0.440 18 E N 0.291 120.481 120.200 -0.017 0.000 2.110 18 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 18 E C 1.712 178.303 176.600 -0.015 0.000 0.988 18 E CA 1.291 57.681 56.400 -0.015 0.000 0.804 18 E CB 0.157 29.849 29.700 -0.013 0.000 0.745 18 E HN 0.251 nan 8.360 nan 0.000 0.458 19 T N 1.658 116.204 114.554 -0.014 0.000 2.777 19 T HA -0.164 4.184 4.350 -0.003 0.000 0.266 19 T C 1.854 176.546 174.700 -0.014 0.000 1.040 19 T CA 0.983 63.075 62.100 -0.012 0.000 1.141 19 T CB -0.265 68.597 68.868 -0.011 0.000 0.868 19 T HN 0.101 nan 8.240 nan 0.000 0.444 20 L N 0.940 122.153 121.223 -0.017 0.000 2.012 20 L HA -0.022 4.317 4.340 -0.003 0.000 0.210 20 L C 2.150 179.007 176.870 -0.022 0.000 1.073 20 L CA 1.610 56.438 54.840 -0.020 0.000 0.748 20 L CB -0.545 41.500 42.059 -0.024 0.000 0.891 20 L HN 0.255 nan 8.230 nan 0.000 0.431 21 I N -0.914 119.642 120.570 -0.023 0.000 2.226 21 I HA -0.290 3.879 4.170 -0.003 0.000 0.245 21 I C 2.752 178.858 176.117 -0.019 0.000 1.100 21 I CA 1.404 62.690 61.300 -0.024 0.000 1.374 21 I CB -0.388 37.598 38.000 -0.024 0.000 1.057 21 I HN 0.299 nan 8.210 nan 0.000 0.413 22 R N 0.834 121.325 120.500 -0.016 0.000 2.070 22 R HA -0.222 4.116 4.340 -0.003 0.000 0.233 22 R C 2.286 178.579 176.300 -0.012 0.000 1.137 22 R CA 1.874 57.966 56.100 -0.013 0.000 0.945 22 R CB -0.213 30.080 30.300 -0.011 0.000 0.845 22 R HN 0.420 nan 8.270 nan 0.000 0.430 23 Q N -0.400 119.393 119.800 -0.012 0.000 2.119 23 Q HA -0.084 4.254 4.340 -0.003 0.000 0.201 23 Q C 2.164 178.157 176.000 -0.011 0.000 0.972 23 Q CA 1.364 57.160 55.803 -0.010 0.000 0.847 23 Q CB 0.191 28.923 28.738 -0.010 0.000 0.903 23 Q HN 0.220 nan 8.270 nan 0.000 0.433 24 V N 0.263 120.169 119.914 -0.014 0.000 2.379 24 V HA -0.216 3.903 4.120 -0.003 0.000 0.245 24 V C 2.122 178.208 176.094 -0.014 0.000 1.044 24 V CA 1.761 64.052 62.300 -0.015 0.000 1.036 24 V CB -0.314 31.498 31.823 -0.020 0.000 0.664 24 V HN 0.286 nan 8.190 nan 0.000 0.453 25 S N -0.479 115.212 115.700 -0.015 0.000 2.370 25 S HA -0.273 4.195 4.470 -0.003 0.000 0.226 25 S C 1.955 176.550 174.600 -0.010 0.000 1.033 25 S CA 1.834 60.026 58.200 -0.013 0.000 1.011 25 S CB -0.266 62.926 63.200 -0.014 0.000 0.852 25 S HN 0.660 nan 8.310 nan 0.000 0.457 26 E N 1.036 121.231 120.200 -0.009 0.000 2.077 26 E HA -0.093 4.255 4.350 -0.003 0.000 0.193 26 E C 2.225 178.821 176.600 -0.006 0.000 0.989 26 E CA 1.007 57.403 56.400 -0.007 0.000 0.800 26 E CB -0.270 29.426 29.700 -0.006 0.000 0.746 26 E HN 0.491 nan 8.360 nan 0.000 0.452 27 A N 0.224 123.040 122.820 -0.006 0.000 1.940 27 A HA -0.227 4.092 4.320 -0.003 0.000 0.219 27 A C 2.119 179.701 177.584 -0.004 0.000 1.176 27 A CA 1.598 53.632 52.037 -0.005 0.000 0.631 27 A CB -0.432 18.566 19.000 -0.005 0.000 0.814 27 A HN 0.239 nan 8.150 nan 0.000 0.446 28 M N -0.911 118.686 119.600 -0.005 0.000 2.123 28 M HA -0.063 4.415 4.480 -0.003 0.000 0.263 28 M C 2.575 178.873 176.300 -0.004 0.000 1.069 28 M CA 1.230 56.528 55.300 -0.004 0.000 1.133 28 M CB -0.348 32.248 32.600 -0.006 0.000 1.356 28 M HN 0.468 nan 8.290 nan 0.000 0.415 29 A N 0.990 123.807 122.820 -0.005 0.000 1.892 29 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 29 A C 1.837 179.419 177.584 -0.003 0.000 1.188 29 A CA 2.231 54.266 52.037 -0.004 0.000 0.631 29 A CB -0.918 18.079 19.000 -0.005 0.000 0.822 29 A HN 0.476 nan 8.150 nan 0.000 0.447 30 N N 0.118 118.816 118.700 -0.003 0.000 2.106 30 N HA -0.074 4.665 4.740 -0.003 0.000 0.188 30 N C 1.943 177.453 175.510 -0.001 0.000 1.029 30 N CA 1.697 54.745 53.050 -0.002 0.000 0.848 30 N CB -0.568 37.917 38.487 -0.002 0.000 1.007 30 N HN 0.431 nan 8.380 nan 0.000 0.423 31 S N 0.412 116.111 115.700 -0.001 0.000 2.406 31 S HA 0.127 4.595 4.470 -0.003 0.000 0.228 31 S C 1.807 176.407 174.600 -0.000 0.000 1.020 31 S CA 0.499 58.698 58.200 -0.000 0.000 0.965 31 S CB 0.046 63.246 63.200 -0.000 0.000 0.798 31 S HN 0.244 nan 8.310 nan 0.000 0.488 32 L N 0.762 121.985 121.223 -0.000 0.000 2.585 32 L HA 0.197 4.536 4.340 -0.003 0.000 0.226 32 L C 0.164 177.034 176.870 -0.000 0.000 1.113 32 L CA 0.161 55.001 54.840 -0.000 0.000 0.876 32 L CB -0.118 41.940 42.059 -0.001 0.000 1.072 32 L HN 0.185 nan 8.230 nan 0.000 0.468 33 D N 1.088 121.488 120.400 -0.001 0.000 2.739 33 D HA -0.137 4.501 4.640 -0.003 0.000 0.240 33 D C -0.082 176.218 176.300 -0.001 0.000 1.114 33 D CA 0.698 54.697 54.000 -0.001 0.000 0.695 33 D CB -0.223 40.577 40.800 -0.000 0.000 1.078 33 D HN 0.341 nan 8.370 nan 0.000 0.434 34 A N 0.996 123.815 122.820 -0.002 0.000 2.355 34 A HA 0.702 5.020 4.320 -0.003 0.000 0.317 34 A C -2.439 175.143 177.584 -0.003 0.000 1.094 34 A CA -1.224 50.812 52.037 -0.002 0.000 0.764 34 A CB 1.419 20.417 19.000 -0.002 0.000 1.230 34 A HN -0.055 nan 8.150 nan 0.000 0.448 35 P HA -0.008 nan 4.420 nan 0.000 0.261 35 P C 0.896 178.194 177.300 -0.004 0.000 1.173 35 P CA -0.105 62.993 63.100 -0.003 0.000 0.760 35 P CB 0.439 32.137 31.700 -0.003 0.000 0.783 36 L N 4.509 125.729 121.223 -0.005 0.000 2.079 36 L HA -0.207 4.132 4.340 -0.003 0.000 0.210 36 L C 2.079 178.945 176.870 -0.006 0.000 1.081 36 L CA 1.779 56.616 54.840 -0.006 0.000 0.752 36 L CB -0.975 41.081 42.059 -0.006 0.000 0.896 36 L HN 0.437 nan 8.230 nan 0.000 0.433 37 E N -1.049 119.148 120.200 -0.006 0.000 2.333 37 E HA -0.237 4.111 4.350 -0.003 0.000 0.198 37 E C 1.636 178.233 176.600 -0.006 0.000 1.007 37 E CA 0.757 57.153 56.400 -0.006 0.000 0.845 37 E CB -0.410 29.287 29.700 -0.005 0.000 0.766 37 E HN 0.508 nan 8.360 nan 0.000 0.507 38 R N 0.977 121.473 120.500 -0.006 0.000 2.210 38 R HA 0.161 4.499 4.340 -0.003 0.000 0.203 38 R C 0.637 176.932 176.300 -0.007 0.000 1.010 38 R CA 0.096 56.192 56.100 -0.006 0.000 1.008 38 R CB -0.046 30.251 30.300 -0.005 0.000 0.923 38 R HN 0.042 nan 8.270 nan 0.000 0.469 39 V N 3.790 123.699 119.914 -0.008 0.000 2.572 39 V HA 0.058 4.176 4.120 -0.003 0.000 0.291 39 V C 0.673 176.759 176.094 -0.013 0.000 1.039 39 V CA 0.144 62.438 62.300 -0.010 0.000 1.055 39 V CB 0.819 32.636 31.823 -0.010 0.000 0.969 39 V HN 0.077 nan 8.190 nan 0.000 0.482 40 R N 3.500 123.990 120.500 -0.016 0.000 2.637 40 R HA 0.744 5.083 4.340 -0.003 0.000 0.291 40 R C -1.289 174.994 176.300 -0.027 0.000 0.963 40 R CA -0.692 55.396 56.100 -0.020 0.000 0.901 40 R CB 2.112 32.401 30.300 -0.018 0.000 1.160 40 R HN 0.455 nan 8.270 nan 0.000 0.457 41 V N 4.379 124.273 119.914 -0.033 0.000 2.577 41 V HA 0.444 4.562 4.120 -0.003 0.000 0.303 41 V C -0.424 175.636 176.094 -0.056 0.000 1.042 41 V CA -0.773 61.500 62.300 -0.045 0.000 0.872 41 V CB 2.276 34.075 31.823 -0.041 0.000 0.998 41 V HN 0.496 nan 8.190 nan 0.000 0.423 42 L N 5.979 127.155 121.223 -0.079 0.000 2.298 42 L HA 0.621 4.960 4.340 -0.003 0.000 0.284 42 L C -0.611 176.182 176.870 -0.130 0.000 1.013 42 L CA -0.385 54.398 54.840 -0.095 0.000 0.824 42 L CB 1.701 43.694 42.059 -0.109 0.000 1.221 42 L HN 0.463 nan 8.230 nan 0.000 0.418 43 I N 2.425 122.931 120.570 -0.107 0.000 2.353 43 I HA 0.276 4.445 4.170 -0.003 0.000 0.293 43 I C 0.002 176.045 176.117 -0.124 0.000 0.992 43 I CA -0.088 61.140 61.300 -0.119 0.000 1.268 43 I CB 1.821 39.776 38.000 -0.076 0.000 1.387 43 I HN 0.530 nan 8.210 nan 0.000 0.478 44 T N 5.399 119.852 114.554 -0.169 0.000 2.893 44 T HA 0.225 4.573 4.350 -0.003 0.000 0.324 44 T C -0.273 174.418 174.700 -0.015 0.000 1.082 44 T CA -0.486 61.554 62.100 -0.100 0.000 0.983 44 T CB 0.493 69.260 68.868 -0.169 0.000 1.005 44 T HN 0.526 nan 8.240 nan 0.000 0.475 45 E N 3.966 124.167 120.200 0.001 0.000 2.277 45 E HA 0.629 4.977 4.350 -0.003 0.000 0.274 45 E C -0.299 176.325 176.600 0.041 0.000 1.022 45 E CA -0.683 55.726 56.400 0.014 0.000 0.853 45 E CB 0.765 30.462 29.700 -0.005 0.000 1.086 45 E HN 0.648 nan 8.360 nan 0.000 0.397 46 M N 1.769 121.392 119.600 0.038 0.000 2.531 46 M HA 0.600 5.078 4.480 -0.003 0.000 0.286 46 M C -2.811 173.461 176.300 -0.047 0.000 1.232 46 M CA -2.355 52.961 55.300 0.027 0.000 0.877 46 M CB 2.256 34.941 32.600 0.143 0.000 1.726 46 M HN 0.098 nan 8.290 nan 0.000 0.463 47 P HA 0.129 nan 4.420 nan 0.000 0.270 47 P C -0.282 176.982 177.300 -0.059 0.000 1.223 47 P CA -0.030 62.962 63.100 -0.180 0.000 0.785 47 P CB 0.663 32.158 31.700 -0.342 0.000 0.923 48 K N 2.239 122.635 120.400 -0.006 0.000 2.147 48 K HA -0.161 4.157 4.320 -0.003 0.000 0.205 48 K C 1.482 178.146 176.600 0.108 0.000 1.049 48 K CA 1.488 57.817 56.287 0.070 0.000 0.936 48 K CB -0.308 32.221 32.500 0.049 0.000 0.722 48 K HN 0.476 nan 8.250 nan 0.000 0.446 49 N N -0.618 118.125 118.700 0.072 0.000 2.449 49 N HA -0.108 4.631 4.740 -0.003 0.000 0.191 49 N C 0.252 175.908 175.510 0.242 0.000 1.161 49 N CA 0.527 53.647 53.050 0.116 0.000 0.863 49 N CB 0.032 38.572 38.487 0.089 0.000 0.980 49 N HN 0.257 nan 8.380 nan 0.000 0.458 50 H N -0.639 118.480 119.070 0.082 0.000 2.539 50 H HA 0.277 4.837 4.556 0.006 0.000 0.269 50 H C -1.086 174.333 175.328 0.151 0.000 0.980 50 H CA -0.406 55.695 56.048 0.088 0.000 1.152 50 H CB -0.113 29.706 29.762 0.094 0.000 1.407 50 H HN 0.186 nan 8.280 nan 0.000 0.564 51 F N 0.915 120.935 119.950 0.118 0.000 2.402 51 F HA 0.597 5.120 4.527 -0.006 0.000 0.355 51 F C 0.381 176.201 175.800 0.033 0.000 1.123 51 F CA -1.298 56.737 58.000 0.058 0.000 1.021 51 F CB 1.038 40.065 39.000 0.045 0.000 1.160 51 F HN -0.032 nan 8.300 nan 0.000 0.451 52 G N 6.624 114.837 108.800 -0.978 0.000 2.461 52 G HA2 0.640 4.598 3.960 -0.003 0.000 0.323 52 G HA3 0.640 4.598 3.960 -0.003 0.000 0.323 52 G C -1.498 172.836 174.900 -0.944 0.000 1.229 52 G CA -0.658 44.012 45.100 -0.718 0.000 0.941 52 G HN 0.613 nan 8.290 nan 0.000 0.477 53 I N 1.722 121.958 120.570 -0.556 0.000 2.448 53 I HA 0.395 4.563 4.170 -0.003 0.000 0.281 53 I C 0.937 176.960 176.117 -0.156 0.000 1.027 53 I CA -0.347 60.768 61.300 -0.308 0.000 1.111 53 I CB 1.880 39.771 38.000 -0.182 0.000 1.236 53 I HN 0.858 nan 8.210 nan 0.000 0.452 54 G N 4.267 113.000 108.800 -0.112 0.000 2.305 54 G HA2 -0.110 3.849 3.960 -0.003 0.000 0.287 54 G HA3 -0.110 3.849 3.960 -0.003 0.000 0.287 54 G C 1.001 175.855 174.900 -0.075 0.000 1.036 54 G CA 0.624 45.682 45.100 -0.071 0.000 0.887 54 G HN 1.495 nan 8.290 nan 0.000 0.505 55 G N -1.920 106.822 108.800 -0.096 0.000 2.199 55 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.254 55 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.254 55 G C 0.049 174.899 174.900 -0.083 0.000 0.982 55 G CA 0.865 45.916 45.100 -0.081 0.000 0.632 55 G HN 0.970 nan 8.290 nan 0.000 0.529 56 E N 0.846 120.987 120.200 -0.099 0.000 2.212 56 E HA 0.469 4.818 4.350 -0.003 0.000 0.268 56 E C -2.682 173.848 176.600 -0.116 0.000 0.902 56 E CA -2.002 54.347 56.400 -0.085 0.000 0.779 56 E CB 2.071 31.735 29.700 -0.060 0.000 1.172 56 E HN 0.087 nan 8.360 nan 0.000 0.409 57 P HA 0.030 nan 4.420 nan 0.000 0.268 57 P C 0.413 177.684 177.300 -0.050 0.000 1.204 57 P CA 0.150 63.210 63.100 -0.068 0.000 0.768 57 P CB 0.663 32.352 31.700 -0.017 0.000 0.842 58 A N 3.459 126.255 122.820 -0.039 0.000 1.997 58 A HA -0.237 4.082 4.320 -0.003 0.000 0.221 58 A C 1.963 179.584 177.584 0.061 0.000 1.172 58 A CA 2.420 54.492 52.037 0.059 0.000 0.645 58 A CB -1.654 17.493 19.000 0.244 0.000 0.813 58 A HN 0.616 nan 8.150 nan 0.000 0.454 59 S N -1.248 114.481 115.700 0.048 0.000 2.603 59 S HA 0.121 4.589 4.470 -0.003 0.000 0.229 59 S C 0.582 175.194 174.600 0.020 0.000 0.972 59 S CA 0.553 58.774 58.200 0.035 0.000 0.935 59 S CB -0.301 62.918 63.200 0.032 0.000 0.769 59 S HN 0.550 nan 8.310 nan 0.000 0.536 60 K N 0.000 120.406 120.400 0.010 0.000 0.000 60 K HA 0.000 4.318 4.320 -0.003 0.000 0.000 60 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 60 K CB 0.000 32.503 32.500 0.004 0.000 0.000 60 K HN 0.000 nan 8.250 nan 0.000 0.000