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_B 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 1.184 121.749 120.570 -0.007 0.000 2.608 3 I HA 0.745 4.722 4.170 -0.322 0.000 0.295 3 I C -0.112 175.995 176.117 -0.016 0.000 1.049 3 I CA -0.791 60.501 61.300 -0.014 0.000 1.063 3 I CB 2.304 40.296 38.000 -0.014 0.000 1.248 3 I HN 0.619 nan 8.210 nan 0.000 0.424 4 A N 5.226 128.030 122.820 -0.027 0.000 2.343 4 A HA 0.600 4.727 4.320 -0.322 0.000 0.316 4 A C -0.889 176.654 177.584 -0.069 0.000 1.104 4 A CA -0.506 51.511 52.037 -0.033 0.000 0.768 4 A CB 1.509 20.492 19.000 -0.030 0.000 1.213 4 A HN 0.723 nan 8.150 nan 0.000 0.456 5 Q N 2.695 122.439 119.800 -0.094 0.000 2.325 5 Q HA 0.626 4.773 4.340 -0.322 0.000 0.262 5 Q C -1.712 174.102 176.000 -0.311 0.000 0.968 5 Q CA -0.449 55.220 55.803 -0.222 0.000 0.877 5 Q CB 0.861 29.442 28.738 -0.263 0.000 1.253 5 Q HN 0.743 nan 8.270 nan 0.000 0.448 6 L N 4.538 125.571 121.223 -0.317 0.000 2.287 6 L HA 0.401 4.548 4.340 -0.322 0.000 0.287 6 L C -1.096 175.580 176.870 -0.323 0.000 1.022 6 L CA -0.953 53.748 54.840 -0.231 0.000 0.814 6 L CB 0.681 42.672 42.059 -0.113 0.000 1.217 6 L HN 0.660 nan 8.230 nan 0.000 0.420 7 Y N 4.952 125.220 120.300 -0.052 0.000 2.518 7 Y HA 0.505 4.848 4.550 -0.347 0.000 0.344 7 Y C 0.461 176.299 175.900 -0.104 0.000 0.982 7 Y CA -0.627 57.432 58.100 -0.068 0.000 1.234 7 Y CB 0.534 38.948 38.460 -0.077 0.000 1.114 7 Y HN 0.424 nan 8.280 nan 0.000 0.515 8 I N 0.211 120.790 120.570 0.014 0.000 2.785 8 I HA 0.593 4.570 4.170 -0.322 0.000 0.302 8 I C -0.851 175.251 176.117 -0.024 0.000 1.069 8 I CA -1.331 59.951 61.300 -0.031 0.000 1.045 8 I CB 1.994 39.973 38.000 -0.034 0.000 1.236 8 I HN 0.139 nan 8.210 nan 0.000 0.429 9 I N 2.518 123.064 120.570 -0.040 0.000 2.529 9 I HA 0.167 4.144 4.170 -0.322 0.000 0.284 9 I C 0.842 176.952 176.117 -0.013 0.000 1.082 9 I CA 0.233 61.523 61.300 -0.016 0.000 1.406 9 I CB 0.675 38.670 38.000 -0.007 0.000 1.405 9 I HN 0.851 nan 8.210 nan 0.000 0.548 10 E N 3.347 123.540 120.200 -0.011 0.000 2.641 10 E HA 0.078 4.235 4.350 -0.322 0.000 0.272 10 E C 0.927 177.520 176.600 -0.012 0.000 0.990 10 E CA 1.282 57.673 56.400 -0.015 0.000 0.971 10 E CB 0.343 30.028 29.700 -0.024 0.000 0.967 10 E HN 0.912 nan 8.360 nan 0.000 0.464 11 G N 2.981 111.774 108.800 -0.012 0.000 2.425 11 G HA2 -0.165 3.602 3.960 -0.322 0.000 0.177 11 G HA3 -0.165 3.602 3.960 -0.322 0.000 0.177 11 G C 0.029 174.924 174.900 -0.009 0.000 0.999 11 G CA -0.182 44.912 45.100 -0.009 0.000 0.723 11 G HN 0.491 nan 8.290 nan 0.000 0.491 12 R N 1.206 121.699 120.500 -0.011 0.000 2.596 12 R HA 0.667 4.814 4.340 -0.322 0.000 0.267 12 R C 1.077 177.370 176.300 -0.011 0.000 1.026 12 R CA 0.426 56.519 56.100 -0.011 0.000 1.087 12 R CB 0.890 31.181 30.300 -0.014 0.000 1.132 12 R HN 0.302 nan 8.270 nan 0.000 0.531 13 T N -2.120 112.428 114.554 -0.010 0.000 2.824 13 T HA 0.136 4.293 4.350 -0.322 0.000 0.277 13 T C 0.400 175.094 174.700 -0.010 0.000 0.975 13 T CA -0.790 61.304 62.100 -0.009 0.000 0.966 13 T CB 0.725 69.589 68.868 -0.007 0.000 1.054 13 T HN 0.383 nan 8.240 nan 0.000 0.533 14 D N -0.311 120.084 120.400 -0.010 0.000 2.219 14 D HA -0.051 4.396 4.640 -0.322 0.000 0.205 14 D C 1.804 178.097 176.300 -0.011 0.000 0.970 14 D CA 1.113 55.106 54.000 -0.011 0.000 0.851 14 D CB -0.154 40.640 40.800 -0.010 0.000 0.943 14 D HN 0.903 nan 8.370 nan 0.000 0.488 15 E N 0.521 120.715 120.200 -0.009 0.000 2.230 15 E HA -0.116 4.041 4.350 -0.322 0.000 0.192 15 E C 1.724 178.318 176.600 -0.010 0.000 0.987 15 E CA 0.503 56.898 56.400 -0.009 0.000 0.841 15 E CB 0.108 29.803 29.700 -0.007 0.000 0.783 15 E HN 0.223 nan 8.360 nan 0.000 0.481 16 Q N 0.373 120.167 119.800 -0.010 0.000 2.123 16 Q HA -0.099 4.048 4.340 -0.322 0.000 0.199 16 Q C 2.002 177.994 176.000 -0.014 0.000 0.966 16 Q CA 1.262 57.058 55.803 -0.011 0.000 0.845 16 Q CB 0.072 28.803 28.738 -0.011 0.000 0.907 16 Q HN 0.184 nan 8.270 nan 0.000 0.439 17 K N 0.795 121.186 120.400 -0.016 0.000 2.097 17 K HA -0.195 3.932 4.320 -0.322 0.000 0.205 17 K C 2.007 178.595 176.600 -0.019 0.000 1.050 17 K CA 1.353 57.628 56.287 -0.019 0.000 0.938 17 K CB 0.014 32.501 32.500 -0.020 0.000 0.718 17 K HN 0.240 nan 8.250 nan 0.000 0.442 18 E N 0.597 120.788 120.200 -0.016 0.000 2.106 18 E HA -0.142 4.015 4.350 -0.322 0.000 0.192 18 E C 1.440 178.032 176.600 -0.014 0.000 0.984 18 E CA 1.534 57.925 56.400 -0.015 0.000 0.806 18 E CB 0.070 29.762 29.700 -0.012 0.000 0.750 18 E HN 0.100 nan 8.360 nan 0.000 0.458 19 T N 1.518 116.065 114.554 -0.013 0.000 2.737 19 T HA -0.145 4.012 4.350 -0.322 0.000 0.265 19 T C 1.772 176.464 174.700 -0.013 0.000 1.038 19 T CA 1.176 63.269 62.100 -0.012 0.000 1.144 19 T CB -0.354 68.508 68.868 -0.010 0.000 0.866 19 T HN 0.157 nan 8.240 nan 0.000 0.434 20 L N 1.089 122.302 121.223 -0.016 0.000 2.042 20 L HA -0.027 4.121 4.340 -0.322 0.000 0.210 20 L C 2.149 179.007 176.870 -0.020 0.000 1.076 20 L CA 1.569 56.398 54.840 -0.018 0.000 0.749 20 L CB -0.668 41.378 42.059 -0.022 0.000 0.893 20 L HN 0.267 nan 8.230 nan 0.000 0.432 21 I N -0.822 119.735 120.570 -0.022 0.000 2.179 21 I HA -0.311 3.666 4.170 -0.322 0.000 0.242 21 I C 2.769 178.875 176.117 -0.018 0.000 1.088 21 I CA 1.621 62.908 61.300 -0.022 0.000 1.357 21 I CB -0.323 37.663 38.000 -0.023 0.000 1.051 21 I HN 0.292 nan 8.210 nan 0.000 0.409 22 R N 0.545 121.036 120.500 -0.015 0.000 2.066 22 R HA -0.177 3.970 4.340 -0.322 0.000 0.232 22 R C 2.340 178.633 176.300 -0.011 0.000 1.131 22 R CA 1.491 57.584 56.100 -0.012 0.000 0.955 22 R CB -0.081 30.212 30.300 -0.010 0.000 0.851 22 R HN 0.402 nan 8.270 nan 0.000 0.432 23 Q N -0.426 119.368 119.800 -0.011 0.000 2.123 23 Q HA -0.096 4.051 4.340 -0.322 0.000 0.199 23 Q C 2.145 178.139 176.000 -0.010 0.000 0.966 23 Q CA 1.506 57.303 55.803 -0.009 0.000 0.845 23 Q CB 0.205 28.938 28.738 -0.009 0.000 0.907 23 Q HN 0.232 nan 8.270 nan 0.000 0.439 24 V N 0.525 120.432 119.914 -0.012 0.000 2.358 24 V HA -0.228 3.699 4.120 -0.322 0.000 0.246 24 V C 2.186 178.273 176.094 -0.012 0.000 1.047 24 V CA 1.787 64.079 62.300 -0.013 0.000 1.035 24 V CB -0.435 31.378 31.823 -0.017 0.000 0.658 24 V HN 0.277 nan 8.190 nan 0.000 0.452 25 S N -0.662 115.030 115.700 -0.013 0.000 2.348 25 S HA -0.213 4.064 4.470 -0.322 0.000 0.221 25 S C 2.002 176.597 174.600 -0.009 0.000 1.033 25 S CA 1.317 59.510 58.200 -0.012 0.000 1.010 25 S CB -0.343 62.849 63.200 -0.012 0.000 0.891 25 S HN 0.540 nan 8.310 nan 0.000 0.442 26 E N 1.629 121.825 120.200 -0.008 0.000 2.048 26 E HA -0.185 3.972 4.350 -0.322 0.000 0.202 26 E C 2.397 178.994 176.600 -0.005 0.000 1.021 26 E CA 1.511 57.908 56.400 -0.006 0.000 0.825 26 E CB -0.731 28.966 29.700 -0.006 0.000 0.756 26 E HN 0.439 nan 8.360 nan 0.000 0.454 27 A N 0.630 123.447 122.820 -0.005 0.000 1.948 27 A HA -0.225 3.902 4.320 -0.322 0.000 0.220 27 A C 2.353 179.935 177.584 -0.003 0.000 1.177 27 A CA 2.245 54.280 52.037 -0.003 0.000 0.636 27 A CB -0.544 18.454 19.000 -0.003 0.000 0.815 27 A HN 0.266 nan 8.150 nan 0.000 0.449 28 M N -1.035 118.562 119.600 -0.004 0.000 2.156 28 M HA -0.068 4.219 4.480 -0.322 0.000 0.264 28 M C 2.597 178.895 176.300 -0.003 0.000 1.067 28 M CA 1.258 56.556 55.300 -0.003 0.000 1.131 28 M CB -0.408 32.188 32.600 -0.005 0.000 1.368 28 M HN 0.471 nan 8.290 nan 0.000 0.416 29 A N 1.031 123.849 122.820 -0.004 0.000 1.902 29 A HA -0.178 3.950 4.320 -0.322 0.000 0.217 29 A C 1.839 179.421 177.584 -0.002 0.000 1.181 29 A CA 1.957 53.992 52.037 -0.003 0.000 0.623 29 A CB -0.727 18.270 19.000 -0.004 0.000 0.818 29 A HN 0.466 nan 8.150 nan 0.000 0.443 30 N N 0.024 118.723 118.700 -0.002 0.000 2.250 30 N HA -0.041 4.506 4.740 -0.322 0.000 0.181 30 N C 1.866 177.375 175.510 -0.001 0.000 1.017 30 N CA 1.539 54.588 53.050 -0.002 0.000 0.866 30 N CB -0.449 38.037 38.487 -0.002 0.000 0.985 30 N HN 0.418 nan 8.380 nan 0.000 0.429 31 S N 0.585 116.285 115.700 -0.001 0.000 2.414 31 S HA 0.155 4.432 4.470 -0.322 0.000 0.227 31 S C 1.846 176.447 174.600 0.001 0.000 1.022 31 S CA 0.475 58.675 58.200 0.000 0.000 0.958 31 S CB 0.098 63.298 63.200 0.001 0.000 0.797 31 S HN 0.226 nan 8.310 nan 0.000 0.493 32 L N 0.861 122.084 121.223 0.000 0.000 2.554 32 L HA 0.172 4.319 4.340 -0.322 0.000 0.225 32 L C -0.407 176.463 176.870 -0.000 0.000 1.104 32 L CA 0.062 54.903 54.840 0.000 0.000 0.866 32 L CB -0.150 41.909 42.059 0.000 0.000 1.047 32 L HN 0.097 nan 8.230 nan 0.000 0.468 33 D N 0.897 121.297 120.400 -0.000 0.000 2.718 33 D HA -0.138 4.309 4.640 -0.322 0.000 0.242 33 D C 0.036 176.335 176.300 -0.001 0.000 1.123 33 D CA 0.946 54.945 54.000 -0.001 0.000 0.690 33 D CB -0.732 40.068 40.800 -0.000 0.000 1.059 33 D HN 0.350 nan 8.370 nan 0.000 0.429 34 A N 0.353 123.172 122.820 -0.001 0.000 2.365 34 A HA 0.702 4.829 4.320 -0.322 0.000 0.318 34 A C -2.488 175.094 177.584 -0.003 0.000 1.091 34 A CA -1.472 50.564 52.037 -0.002 0.000 0.763 34 A CB 1.488 20.486 19.000 -0.002 0.000 1.248 34 A HN -0.144 nan 8.150 nan 0.000 0.442 35 P HA 0.051 nan 4.420 nan 0.000 0.264 35 P C 0.941 178.239 177.300 -0.004 0.000 1.193 35 P CA -0.230 62.868 63.100 -0.003 0.000 0.763 35 P CB 0.515 32.213 31.700 -0.003 0.000 0.810 36 L N 4.499 125.720 121.223 -0.004 0.000 2.127 36 L HA -0.213 3.934 4.340 -0.322 0.000 0.211 36 L C 1.863 178.729 176.870 -0.006 0.000 1.089 36 L CA 1.917 56.754 54.840 -0.005 0.000 0.757 36 L CB -0.857 41.199 42.059 -0.005 0.000 0.899 36 L HN 0.347 nan 8.230 nan 0.000 0.434 37 E N -0.493 119.704 120.200 -0.005 0.000 2.338 37 E HA -0.193 3.964 4.350 -0.322 0.000 0.197 37 E C 1.855 178.452 176.600 -0.006 0.000 1.007 37 E CA 0.810 57.207 56.400 -0.006 0.000 0.849 37 E CB -0.549 29.148 29.700 -0.005 0.000 0.774 37 E HN 0.570 nan 8.360 nan 0.000 0.506 38 R N 0.862 121.359 120.500 -0.006 0.000 2.300 38 R HA 0.180 4.327 4.340 -0.322 0.000 0.199 38 R C 0.267 176.563 176.300 -0.007 0.000 0.920 38 R CA -0.018 56.079 56.100 -0.006 0.000 1.046 38 R CB 0.458 30.756 30.300 -0.004 0.000 0.984 38 R HN -0.013 nan 8.270 nan 0.000 0.493 39 V N 3.384 123.293 119.914 -0.008 0.000 2.529 39 V HA 0.041 3.968 4.120 -0.322 0.000 0.292 39 V C 0.443 176.529 176.094 -0.013 0.000 1.028 39 V CA 0.265 62.559 62.300 -0.010 0.000 1.074 39 V CB 0.617 32.434 31.823 -0.010 0.000 0.958 39 V HN 0.107 nan 8.190 nan 0.000 0.481 40 R N 3.665 124.156 120.500 -0.015 0.000 2.562 40 R HA 0.723 4.870 4.340 -0.322 0.000 0.298 40 R C -1.086 175.199 176.300 -0.026 0.000 0.961 40 R CA -0.752 55.336 56.100 -0.019 0.000 0.881 40 R CB 1.936 32.225 30.300 -0.019 0.000 1.159 40 R HN 0.459 nan 8.270 nan 0.000 0.450 41 V N 4.343 124.238 119.914 -0.031 0.000 2.604 41 V HA 0.545 4.472 4.120 -0.322 0.000 0.305 41 V C -0.299 175.763 176.094 -0.054 0.000 1.043 41 V CA -0.844 61.430 62.300 -0.043 0.000 0.888 41 V CB 2.308 34.107 31.823 -0.039 0.000 0.995 41 V HN 0.475 nan 8.190 nan 0.000 0.429 42 L N 5.461 126.637 121.223 -0.077 0.000 2.356 42 L HA 0.640 4.787 4.340 -0.322 0.000 0.277 42 L C -0.796 175.997 176.870 -0.129 0.000 0.996 42 L CA -0.472 54.312 54.840 -0.093 0.000 0.822 42 L CB 1.991 43.987 42.059 -0.104 0.000 1.256 42 L HN 0.442 nan 8.230 nan 0.000 0.413 43 I N 2.286 122.790 120.570 -0.110 0.000 2.321 43 I HA 0.269 4.246 4.170 -0.322 0.000 0.291 43 I C -0.093 175.949 176.117 -0.126 0.000 0.998 43 I CA -0.060 61.168 61.300 -0.119 0.000 1.227 43 I CB 1.818 39.774 38.000 -0.074 0.000 1.368 43 I HN 0.566 nan 8.210 nan 0.000 0.466 44 T N 5.576 120.025 114.554 -0.177 0.000 2.947 44 T HA 0.185 4.342 4.350 -0.322 0.000 0.337 44 T C -0.197 174.484 174.700 -0.031 0.000 1.139 44 T CA -0.449 61.580 62.100 -0.120 0.000 0.992 44 T CB 0.341 69.078 68.868 -0.219 0.000 1.043 44 T HN 0.537 nan 8.240 nan 0.000 0.498 45 E N 4.609 124.806 120.200 -0.006 0.000 2.283 45 E HA 0.558 4.715 4.350 -0.322 0.000 0.278 45 E C -0.235 176.391 176.600 0.042 0.000 1.027 45 E CA -0.648 55.758 56.400 0.011 0.000 0.843 45 E CB 0.688 30.384 29.700 -0.007 0.000 1.062 45 E HN 0.646 nan 8.360 nan 0.000 0.401 46 M N 2.514 122.143 119.600 0.047 0.000 2.593 46 M HA 0.642 4.929 4.480 -0.322 0.000 0.290 46 M C -2.777 173.509 176.300 -0.023 0.000 1.244 46 M CA -2.438 52.895 55.300 0.055 0.000 0.857 46 M CB 2.283 34.981 32.600 0.163 0.000 1.738 46 M HN 0.112 nan 8.290 nan 0.000 0.461 47 P HA 0.168 nan 4.420 nan 0.000 0.272 47 P C -0.352 176.904 177.300 -0.075 0.000 1.223 47 P CA -0.082 62.906 63.100 -0.187 0.000 0.784 47 P CB 0.752 32.230 31.700 -0.371 0.000 0.923 48 K N 2.726 123.118 120.400 -0.014 0.000 2.152 48 K HA -0.175 3.952 4.320 -0.322 0.000 0.206 48 K C 1.429 178.087 176.600 0.097 0.000 1.048 48 K CA 1.593 57.918 56.287 0.064 0.000 0.933 48 K CB -0.329 32.197 32.500 0.043 0.000 0.721 48 K HN 0.461 nan 8.250 nan 0.000 0.447 49 N N -0.638 118.093 118.700 0.051 0.000 2.449 49 N HA -0.115 4.432 4.740 -0.322 0.000 0.191 49 N C 0.231 175.882 175.510 0.236 0.000 1.161 49 N CA 0.621 53.733 53.050 0.103 0.000 0.863 49 N CB -0.007 38.523 38.487 0.071 0.000 0.980 49 N HN 0.277 nan 8.380 nan 0.000 0.458 50 H N -0.801 118.322 119.070 0.088 0.000 2.551 50 H HA 0.310 4.669 4.556 -0.329 0.000 0.271 50 H C -1.152 174.274 175.328 0.165 0.000 0.984 50 H CA -0.611 55.495 56.048 0.096 0.000 1.164 50 H CB -0.042 29.775 29.762 0.093 0.000 1.437 50 H HN 0.200 nan 8.280 nan 0.000 0.550 51 F N 0.678 120.698 119.950 0.117 0.000 2.477 51 F HA 0.625 5.171 4.527 0.032 0.000 0.335 51 F C 0.165 175.985 175.800 0.033 0.000 1.130 51 F CA -1.140 56.894 58.000 0.056 0.000 0.948 51 F CB 1.324 40.351 39.000 0.046 0.000 1.154 51 F HN -0.027 nan 8.300 nan 0.000 0.439 52 G N 6.097 114.496 108.800 -0.668 0.000 2.452 52 G HA2 0.650 4.417 3.960 -0.322 0.000 0.324 52 G HA3 0.650 4.417 3.960 -0.322 0.000 0.324 52 G C -1.806 172.611 174.900 -0.805 0.000 1.214 52 G CA -0.736 44.033 45.100 -0.552 0.000 0.947 52 G HN 0.546 nan 8.290 nan 0.000 0.478 53 I N 0.995 121.254 120.570 -0.518 0.000 2.439 53 I HA 0.484 4.461 4.170 -0.322 0.000 0.285 53 I C 0.965 176.972 176.117 -0.184 0.000 1.021 53 I CA -0.344 60.740 61.300 -0.360 0.000 1.091 53 I CB 1.956 39.812 38.000 -0.242 0.000 1.242 53 I HN 0.839 nan 8.210 nan 0.000 0.439 54 G N 4.225 112.947 108.800 -0.130 0.000 2.379 54 G HA2 0.001 3.768 3.960 -0.322 0.000 0.297 54 G HA3 0.001 3.768 3.960 -0.322 0.000 0.297 54 G C 1.035 175.885 174.900 -0.083 0.000 1.004 54 G CA 0.858 45.908 45.100 -0.083 0.000 0.921 54 G HN 1.809 nan 8.290 nan 0.000 0.511 55 G N -2.107 106.632 108.800 -0.102 0.000 2.176 55 G HA2 -0.171 3.596 3.960 -0.322 0.000 0.232 55 G HA3 -0.171 3.596 3.960 -0.322 0.000 0.232 55 G C -0.086 174.766 174.900 -0.079 0.000 0.986 55 G CA 0.617 45.668 45.100 -0.082 0.000 0.643 55 G HN 0.912 nan 8.290 nan 0.000 0.522 56 E N 0.860 121.000 120.200 -0.100 0.000 2.266 56 E HA 0.423 4.580 4.350 -0.322 0.000 0.268 56 E C -2.653 173.878 176.600 -0.114 0.000 0.879 56 E CA -1.847 54.503 56.400 -0.084 0.000 0.762 56 E CB 2.802 32.464 29.700 -0.064 0.000 1.199 56 E HN 0.108 nan 8.360 nan 0.000 0.422 57 P HA -0.028 nan 4.420 nan 0.000 0.268 57 P C 0.262 177.532 177.300 -0.051 0.000 1.208 57 P CA 0.230 63.297 63.100 -0.056 0.000 0.777 57 P CB 0.682 32.382 31.700 -0.001 0.000 0.875 58 A N 3.151 125.960 122.820 -0.019 0.000 1.883 58 A HA -0.205 3.922 4.320 -0.322 0.000 0.217 58 A C 2.244 179.860 177.584 0.053 0.000 1.186 58 A CA 2.500 54.570 52.037 0.056 0.000 0.624 58 A CB -1.880 17.269 19.000 0.249 0.000 0.822 58 A HN 0.660 nan 8.150 nan 0.000 0.444 59 S N -1.608 114.123 115.700 0.052 0.000 2.462 59 S HA -0.089 4.188 4.470 -0.322 0.000 0.243 59 S C 0.845 175.456 174.600 0.019 0.000 1.003 59 S CA 1.456 59.676 58.200 0.035 0.000 0.970 59 S CB -0.394 62.824 63.200 0.030 0.000 0.762 59 S HN 0.609 nan 8.310 nan 0.000 0.510 60 K N 0.000 120.405 120.400 0.009 0.000 0.000 60 K HA 0.000 4.127 4.320 -0.322 0.000 0.000 60 K CA 0.000 56.286 56.287 -0.001 0.000 0.000 60 K CB 0.000 32.502 32.500 0.004 0.000 0.000 60 K HN 0.000 nan 8.250 nan 0.000 0.000