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 3ohd_1_N DATA FIRST_RESID 2 DATA SEQUENCE ARKALIEKAK RTPKFKVRAY TRCVRCGRAR SVYRFFGLCR ICLRELAHKG DATA SEQUENCE QLPGVRKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.598 177.584 0.024 0.000 1.274 2 A CA 0.000 52.048 52.037 0.019 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 R N -0.443 120.072 120.500 0.024 0.000 2.310 3 R HA 0.182 4.522 4.340 0.000 0.000 0.199 3 R C 1.743 178.062 176.300 0.032 0.000 0.891 3 R CA 1.048 57.166 56.100 0.030 0.000 1.060 3 R CB 0.112 30.428 30.300 0.026 0.000 1.188 3 R HN 0.265 nan 8.270 nan 0.000 0.607 4 K N 0.955 121.370 120.400 0.026 0.000 1.991 4 K HA 0.092 4.412 4.320 0.000 0.000 0.207 4 K C 1.717 178.332 176.600 0.025 0.000 1.045 4 K CA 1.715 58.016 56.287 0.023 0.000 0.937 4 K CB -0.292 32.218 32.500 0.017 0.000 0.720 4 K HN 0.162 nan 8.250 nan 0.000 0.438 5 A N 0.429 123.264 122.820 0.025 0.000 2.131 5 A HA -0.084 4.236 4.320 0.000 0.000 0.220 5 A C 1.902 179.507 177.584 0.035 0.000 1.158 5 A CA 1.311 53.363 52.037 0.025 0.000 0.665 5 A CB -0.645 18.369 19.000 0.024 0.000 0.795 5 A HN 0.350 nan 8.150 nan 0.000 0.460 6 L N -0.414 120.837 121.223 0.046 0.000 2.477 6 L HA 0.070 4.410 4.340 0.000 0.000 0.220 6 L C 2.301 179.212 176.870 0.069 0.000 1.106 6 L CA 0.509 55.392 54.840 0.072 0.000 0.851 6 L CB -0.284 41.828 42.059 0.089 0.000 0.994 6 L HN 0.632 nan 8.230 nan 0.000 0.462 7 I N -2.529 118.069 120.570 0.046 0.000 2.546 7 I HA -0.137 4.033 4.170 0.000 0.000 0.255 7 I C 1.652 177.773 176.117 0.006 0.000 1.163 7 I CA 1.374 62.692 61.300 0.031 0.000 1.457 7 I CB -0.197 37.819 38.000 0.026 0.000 1.092 7 I HN 0.190 nan 8.210 nan 0.000 0.434 8 E N 1.283 121.487 120.200 0.007 0.000 2.340 8 E HA -0.032 4.318 4.350 0.000 0.000 0.194 8 E C 1.943 178.536 176.600 -0.011 0.000 0.996 8 E CA 0.142 56.538 56.400 -0.006 0.000 0.869 8 E CB 0.144 29.844 29.700 -0.000 0.000 0.835 8 E HN 0.431 nan 8.360 nan 0.000 0.493 9 K N 0.775 121.179 120.400 0.006 0.000 2.288 9 K HA 0.009 4.329 4.320 0.000 0.000 0.201 9 K C 1.827 178.411 176.600 -0.027 0.000 1.048 9 K CA 0.865 57.161 56.287 0.014 0.000 0.956 9 K CB 0.096 32.630 32.500 0.056 0.000 0.746 9 K HN 0.099 nan 8.250 nan 0.000 0.461 10 A N 1.250 124.021 122.820 -0.081 0.000 1.903 10 A HA -0.050 4.270 4.320 0.000 0.000 0.213 10 A C 1.733 179.175 177.584 -0.236 0.000 1.185 10 A CA 0.850 52.714 52.037 -0.288 0.000 0.628 10 A CB -0.120 18.690 19.000 -0.316 0.000 0.830 10 A HN 0.192 nan 8.150 nan 0.000 0.446 11 K N 0.212 120.535 120.400 -0.129 0.000 1.978 11 K HA -0.086 4.234 4.320 0.000 0.000 0.214 11 K C 0.405 176.958 176.600 -0.079 0.000 1.049 11 K CA 0.846 57.078 56.287 -0.092 0.000 0.939 11 K CB -0.276 32.190 32.500 -0.055 0.000 0.721 11 K HN 0.282 nan 8.250 nan 0.000 0.441 12 R N 1.867 122.332 120.500 -0.058 0.000 2.614 12 R HA -0.067 4.273 4.340 0.000 0.000 0.335 12 R C -0.142 176.127 176.300 -0.052 0.000 0.859 12 R CA 0.413 56.486 56.100 -0.045 0.000 1.123 12 R CB -0.163 30.119 30.300 -0.029 0.000 0.887 12 R HN 0.227 nan 8.270 nan 0.000 0.407 13 T N 3.982 118.507 114.554 -0.049 0.000 3.275 13 T HA 0.105 4.455 4.350 0.000 0.000 0.265 13 T C -1.290 173.381 174.700 -0.048 0.000 0.978 13 T CA -0.792 61.281 62.100 -0.046 0.000 0.923 13 T CB 0.481 69.323 68.868 -0.044 0.000 1.126 13 T HN 0.536 nan 8.240 nan 0.000 0.538 14 P HA 0.082 nan 4.420 nan 0.000 0.223 14 P C 0.493 177.722 177.300 -0.117 0.000 1.151 14 P CA 0.679 63.736 63.100 -0.072 0.000 0.787 14 P CB 0.445 32.111 31.700 -0.055 0.000 0.788 15 K N 0.174 120.522 120.400 -0.088 0.000 2.106 15 K HA 0.312 4.632 4.320 0.000 0.000 0.246 15 K C 0.450 177.006 176.600 -0.073 0.000 0.987 15 K CA -1.232 54.974 56.287 -0.135 0.000 0.904 15 K CB 0.077 32.593 32.500 0.027 0.000 1.071 15 K HN -0.075 nan 8.250 nan 0.000 0.453 16 F N 1.397 121.356 119.950 0.015 0.000 2.516 16 F HA -0.236 4.291 4.527 0.000 0.000 0.350 16 F C 1.903 177.714 175.800 0.018 0.000 1.016 16 F CA 0.568 58.578 58.000 0.016 0.000 1.253 16 F CB -0.005 39.006 39.000 0.019 0.000 0.930 16 F HN 0.489 nan 8.300 nan 0.000 0.608 17 K N -0.072 120.440 120.400 0.186 0.000 2.555 17 K HA 0.028 4.348 4.320 0.000 0.000 0.193 17 K C 0.917 177.587 176.600 0.117 0.000 1.032 17 K CA 1.059 57.412 56.287 0.110 0.000 1.004 17 K CB -0.396 32.148 32.500 0.073 0.000 0.804 17 K HN 0.511 nan 8.250 nan 0.000 0.496 18 V N 0.636 120.642 119.914 0.153 0.000 2.649 18 V HA -0.051 4.069 4.120 0.000 0.000 0.248 18 V C 1.917 178.091 176.094 0.134 0.000 1.054 18 V CA 0.972 63.338 62.300 0.110 0.000 1.073 18 V CB -0.570 31.291 31.823 0.064 0.000 0.699 18 V HN 0.308 nan 8.190 nan 0.000 0.463 19 R N 1.056 121.660 120.500 0.174 0.000 2.313 19 R HA 0.329 4.669 4.340 0.000 0.000 0.199 19 R C 0.999 177.431 176.300 0.220 0.000 0.958 19 R CA 0.548 56.775 56.100 0.211 0.000 1.047 19 R CB -0.038 30.390 30.300 0.212 0.000 0.955 19 R HN 0.438 nan 8.270 nan 0.000 0.481 20 A N 1.774 124.668 122.820 0.124 0.000 2.923 20 A HA 0.224 4.544 4.320 0.000 0.000 0.306 20 A C -0.236 177.365 177.584 0.027 0.000 1.542 20 A CA -0.698 51.341 52.037 0.003 0.000 1.225 20 A CB -0.539 18.457 19.000 -0.007 0.000 1.147 20 A HN 0.275 nan 8.150 nan 0.000 0.542 21 Y N 0.644 120.961 120.300 0.028 0.000 2.421 21 Y HA 0.726 5.276 4.550 0.000 0.000 0.366 21 Y C 0.920 176.835 175.900 0.024 0.000 1.360 21 Y CA -0.540 57.575 58.100 0.024 0.000 1.663 21 Y CB -0.512 37.960 38.460 0.021 0.000 1.677 21 Y HN 0.376 nan 8.280 nan 0.000 0.584 22 T N -0.976 113.695 114.554 0.195 0.000 2.897 22 T HA 0.744 5.094 4.350 0.000 0.000 0.278 22 T C -0.791 173.992 174.700 0.138 0.000 0.981 22 T CA -0.867 61.289 62.100 0.094 0.000 0.973 22 T CB 1.784 70.716 68.868 0.106 0.000 1.092 22 T HN 0.831 nan 8.240 nan 0.000 0.543 23 R N -0.872 119.677 120.500 0.083 0.000 2.604 23 R HA 0.455 4.795 4.340 0.000 0.000 0.261 23 R C -1.051 175.296 176.300 0.078 0.000 1.080 23 R CA -0.553 55.605 56.100 0.098 0.000 0.917 23 R CB 1.070 31.404 30.300 0.057 0.000 1.252 23 R HN 1.081 nan 8.270 nan 0.000 0.456 24 C N 3.633 122.986 119.300 0.088 0.000 2.676 24 C HA 0.233 4.693 4.460 0.000 0.000 0.416 24 C C 1.743 176.766 174.990 0.055 0.000 1.299 24 C CA -0.257 58.809 59.018 0.080 0.000 2.048 24 C CB -0.046 27.742 27.740 0.080 0.000 2.713 24 C HN 0.648 nan 8.230 nan 0.000 0.624 25 V N 6.072 126.015 119.914 0.048 0.000 2.273 25 V HA -0.071 4.049 4.120 0.000 0.000 0.242 25 V C 2.533 178.641 176.094 0.023 0.000 1.035 25 V CA 1.792 64.110 62.300 0.029 0.000 1.013 25 V CB -0.802 31.036 31.823 0.024 0.000 0.652 25 V HN 0.877 nan 8.190 nan 0.000 0.452 26 R N 0.174 120.687 120.500 0.023 0.000 2.075 26 R HA -0.053 4.287 4.340 0.000 0.000 0.232 26 R C 1.091 177.403 176.300 0.020 0.000 1.126 26 R CA 1.378 57.488 56.100 0.017 0.000 0.963 26 R CB -0.333 29.974 30.300 0.012 0.000 0.858 26 R HN 0.675 nan 8.270 nan 0.000 0.435 27 C N -1.216 118.100 119.300 0.026 0.000 2.417 27 C HA 0.679 5.139 4.460 0.000 0.000 0.324 27 C C 0.997 176.010 174.990 0.038 0.000 1.240 27 C CA -1.349 57.686 59.018 0.029 0.000 1.632 27 C CB 1.104 28.862 27.740 0.029 0.000 2.241 27 C HN 0.417 nan 8.230 nan 0.000 0.499 28 G N 2.595 111.418 108.800 0.038 0.000 2.909 28 G HA2 0.294 4.254 3.960 0.000 0.000 0.269 28 G HA3 0.294 4.254 3.960 0.000 0.000 0.269 28 G C 0.180 175.114 174.900 0.058 0.000 0.726 28 G CA -0.087 45.041 45.100 0.048 0.000 2.082 28 G HN 0.950 nan 8.290 nan 0.000 0.588 29 R N 1.056 121.595 120.500 0.065 0.000 2.387 29 R HA 0.562 4.902 4.340 0.000 0.000 0.314 29 R C 1.013 177.367 176.300 0.089 0.000 0.958 29 R CA -0.300 55.841 56.100 0.068 0.000 0.846 29 R CB 1.256 31.594 30.300 0.062 0.000 1.147 29 R HN 0.160 nan 8.270 nan 0.000 0.447 30 A N 4.779 127.650 122.820 0.085 0.000 1.943 30 A HA 0.149 4.469 4.320 0.000 0.000 0.213 30 A C 0.746 178.375 177.584 0.075 0.000 1.181 30 A CA 0.518 52.617 52.037 0.104 0.000 0.653 30 A CB 0.073 19.111 19.000 0.062 0.000 0.833 30 A HN 0.645 nan 8.150 nan 0.000 0.451 31 R N 0.109 120.637 120.500 0.048 0.000 2.543 31 R HA 0.354 4.694 4.340 0.000 0.000 0.268 31 R C 0.590 176.917 176.300 0.045 0.000 1.067 31 R CA 0.520 56.638 56.100 0.031 0.000 1.142 31 R CB 0.496 30.805 30.300 0.015 0.000 1.110 31 R HN 0.641 nan 8.270 nan 0.000 0.549 32 S N -1.477 114.232 115.700 0.015 0.000 3.477 32 S HA -0.129 4.341 4.470 0.000 0.000 0.371 32 S C -0.221 174.416 174.600 0.061 0.000 0.965 32 S CA 0.132 58.333 58.200 0.001 0.000 1.239 32 S CB -1.845 61.400 63.200 0.075 0.000 0.918 32 S HN 0.288 nan 8.310 nan 0.000 0.498 33 V N 2.742 122.674 119.914 0.031 0.000 2.348 33 V HA 0.395 4.515 4.120 0.000 0.000 0.270 33 V C 0.230 176.377 176.094 0.088 0.000 1.037 33 V CA -0.682 61.692 62.300 0.124 0.000 0.872 33 V CB 0.074 31.966 31.823 0.114 0.000 1.002 33 V HN 0.532 nan 8.190 nan 0.000 0.464 34 Y N 4.634 125.018 120.300 0.140 0.000 2.377 34 Y HA 0.269 4.819 4.550 0.000 0.000 0.330 34 Y C 1.636 177.639 175.900 0.172 0.000 1.108 34 Y CA -0.394 57.820 58.100 0.190 0.000 1.308 34 Y CB 0.558 39.209 38.460 0.318 0.000 1.216 34 Y HN 0.505 nan 8.280 nan 0.000 0.518 35 R N 1.922 122.571 120.500 0.249 0.000 2.148 35 R HA -0.158 4.182 4.340 0.000 0.000 0.227 35 R C 1.632 178.046 176.300 0.190 0.000 1.103 35 R CA 1.252 57.457 56.100 0.174 0.000 0.983 35 R CB -0.202 30.169 30.300 0.120 0.000 0.874 35 R HN 0.734 nan 8.270 nan 0.000 0.451 36 F N 0.335 120.338 119.950 0.088 0.000 2.053 36 F HA -0.111 4.416 4.527 -0.000 0.000 0.292 36 F C 1.592 177.308 175.800 -0.140 0.000 1.125 36 F CA 1.378 59.327 58.000 -0.085 0.000 1.193 36 F CB -0.104 38.764 39.000 -0.220 0.000 0.996 36 F HN -0.199 nan 8.300 nan 0.000 0.470 37 F N 0.593 120.518 119.950 -0.043 0.000 2.293 37 F HA 0.183 4.710 4.527 -0.000 0.000 0.297 37 F C 2.186 177.922 175.800 -0.106 0.000 1.089 37 F CA 1.184 59.068 58.000 -0.193 0.000 1.377 37 F CB -0.802 38.160 39.000 -0.063 0.000 1.051 37 F HN 0.225 nan 8.300 nan 0.000 0.511 38 G N 0.656 109.565 108.800 0.181 0.000 2.159 38 G HA2 -0.279 3.681 3.960 0.000 0.000 0.256 38 G HA3 -0.279 3.681 3.960 0.000 0.000 0.256 38 G C 0.029 175.011 174.900 0.137 0.000 0.977 38 G CA 0.183 45.356 45.100 0.121 0.000 0.652 38 G HN 0.279 nan 8.290 nan 0.000 0.531 39 L N 0.186 121.521 121.223 0.186 0.000 2.322 39 L HA 0.715 5.055 4.340 0.000 0.000 0.269 39 L C 1.610 178.585 176.870 0.174 0.000 1.012 39 L CA -1.007 53.901 54.840 0.113 0.000 0.815 39 L CB 1.492 43.556 42.059 0.008 0.000 1.295 39 L HN 0.464 nan 8.230 nan 0.000 0.438 40 C N 0.096 119.474 119.300 0.130 0.000 2.517 40 C HA 0.407 4.867 4.460 0.000 0.000 0.357 40 C C 1.969 177.041 174.990 0.136 0.000 1.485 40 C CA -0.536 58.593 59.018 0.185 0.000 2.148 40 C CB 0.776 28.590 27.740 0.123 0.000 2.019 40 C HN 1.027 nan 8.230 nan 0.000 0.576 41 R N 0.758 121.369 120.500 0.186 0.000 2.115 41 R HA -0.026 4.314 4.340 0.000 0.000 0.230 41 R C 1.606 177.920 176.300 0.024 0.000 1.111 41 R CA 1.880 58.055 56.100 0.125 0.000 0.976 41 R CB -0.486 29.919 30.300 0.174 0.000 0.870 41 R HN 0.733 nan 8.270 nan 0.000 0.445 42 I N 0.682 121.272 120.570 0.034 0.000 2.163 42 I HA -0.215 3.955 4.170 0.000 0.000 0.240 42 I C 2.387 178.499 176.117 -0.009 0.000 1.081 42 I CA 0.788 62.098 61.300 0.018 0.000 1.353 42 I CB -1.593 36.423 38.000 0.026 0.000 1.054 42 I HN 0.245 nan 8.210 nan 0.000 0.407 43 C N 1.053 120.343 119.300 -0.017 0.000 2.436 43 C HA -0.147 4.313 4.460 0.000 0.000 0.277 43 C C 2.927 177.848 174.990 -0.114 0.000 1.241 43 C CA 0.739 59.732 59.018 -0.042 0.000 1.721 43 C CB -1.165 26.560 27.740 -0.025 0.000 2.043 43 C HN 0.572 nan 8.230 nan 0.000 0.472 44 L N 1.716 122.822 121.223 -0.194 0.000 2.034 44 L HA -0.214 4.126 4.340 0.000 0.000 0.217 44 L C 2.505 179.192 176.870 -0.305 0.000 1.077 44 L CA 2.197 56.805 54.840 -0.387 0.000 0.769 44 L CB -1.023 40.699 42.059 -0.561 0.000 0.890 44 L HN 0.320 nan 8.230 nan 0.000 0.435 45 R N -0.897 119.490 120.500 -0.189 0.000 2.115 45 R HA -0.093 4.247 4.340 0.000 0.000 0.226 45 R C 2.170 178.449 176.300 -0.035 0.000 1.100 45 R CA 1.215 57.222 56.100 -0.154 0.000 0.980 45 R CB -0.052 30.217 30.300 -0.052 0.000 0.875 45 R HN 0.587 nan 8.270 nan 0.000 0.445 46 E N 0.260 120.459 120.200 -0.001 0.000 2.047 46 E HA -0.180 4.170 4.350 0.000 0.000 0.191 46 E C 1.946 178.557 176.600 0.019 0.000 0.987 46 E CA 1.166 57.593 56.400 0.045 0.000 0.799 46 E CB 0.008 29.717 29.700 0.016 0.000 0.752 46 E HN 0.329 nan 8.360 nan 0.000 0.449 47 L N 0.279 121.473 121.223 -0.048 0.000 2.156 47 L HA -0.058 4.282 4.340 0.000 0.000 0.208 47 L C 2.468 179.303 176.870 -0.057 0.000 1.095 47 L CA 0.627 55.438 54.840 -0.049 0.000 0.770 47 L CB -0.284 41.731 42.059 -0.073 0.000 0.914 47 L HN 0.143 nan 8.230 nan 0.000 0.439 48 A N -1.075 121.670 122.820 -0.125 0.000 1.929 48 A HA -0.192 4.128 4.320 0.000 0.000 0.216 48 A C 2.079 179.607 177.584 -0.094 0.000 1.176 48 A CA 0.994 52.946 52.037 -0.141 0.000 0.628 48 A CB -0.613 18.240 19.000 -0.246 0.000 0.816 48 A HN 0.347 nan 8.150 nan 0.000 0.444 49 H N 0.314 119.356 119.070 -0.046 0.000 2.387 49 H HA -0.061 4.495 4.556 0.000 0.000 0.299 49 H C 1.922 177.238 175.328 -0.020 0.000 1.090 49 H CA 1.685 57.716 56.048 -0.029 0.000 1.332 49 H CB -0.051 29.693 29.762 -0.030 0.000 1.386 49 H HN 0.535 nan 8.280 nan 0.000 0.516 50 K N -0.834 119.626 120.400 0.100 0.000 2.001 50 K HA -0.053 4.267 4.320 0.000 0.000 0.208 50 K C 1.476 178.098 176.600 0.037 0.000 1.048 50 K CA 1.125 57.443 56.287 0.052 0.000 0.932 50 K CB 0.195 32.713 32.500 0.030 0.000 0.715 50 K HN 0.445 nan 8.250 nan 0.000 0.437 51 G N 0.509 109.323 108.800 0.024 0.000 2.184 51 G HA2 -0.242 3.718 3.960 0.000 0.000 0.206 51 G HA3 -0.242 3.718 3.960 0.000 0.000 0.206 51 G C 0.421 175.335 174.900 0.024 0.000 0.995 51 G CA 0.033 45.147 45.100 0.022 0.000 0.651 51 G HN 0.295 nan 8.290 nan 0.000 0.511 52 Q N -0.141 119.670 119.800 0.019 0.000 2.518 52 Q HA 0.216 4.556 4.340 0.000 0.000 0.217 52 Q C 0.416 176.437 176.000 0.034 0.000 0.974 52 Q CA 0.495 56.310 55.803 0.021 0.000 0.971 52 Q CB -0.090 28.656 28.738 0.013 0.000 0.988 52 Q HN 0.555 nan 8.270 nan 0.000 0.536 53 L N 1.575 122.825 121.223 0.044 0.000 2.316 53 L HA 0.381 4.721 4.340 0.000 0.000 0.280 53 L C -2.302 174.632 176.870 0.108 0.000 1.006 53 L CA -2.292 52.606 54.840 0.097 0.000 0.836 53 L CB 1.371 43.485 42.059 0.091 0.000 1.221 53 L HN -0.196 nan 8.230 nan 0.000 0.418 54 P HA 0.017 nan 4.420 nan 0.000 0.258 54 P C 0.971 178.337 177.300 0.110 0.000 1.187 54 P CA 0.823 63.978 63.100 0.092 0.000 0.767 54 P CB 0.719 32.468 31.700 0.082 0.000 0.770 55 G N 2.189 111.036 108.800 0.079 0.000 2.302 55 G HA2 -0.296 3.664 3.960 0.000 0.000 0.263 55 G HA3 -0.296 3.664 3.960 0.000 0.000 0.263 55 G C 0.340 175.289 174.900 0.082 0.000 0.995 55 G CA 0.086 45.229 45.100 0.072 0.000 0.622 55 G HN 0.545 nan 8.290 nan 0.000 0.538 56 V N 2.054 122.037 119.914 0.114 0.000 2.493 56 V HA 0.411 4.531 4.120 0.000 0.000 0.292 56 V C 0.864 176.986 176.094 0.048 0.000 1.016 56 V CA 1.052 63.416 62.300 0.107 0.000 1.097 56 V CB 0.971 32.870 31.823 0.128 0.000 0.947 56 V HN 0.637 nan 8.190 nan 0.000 0.479 57 R N 4.153 124.676 120.500 0.039 0.000 2.771 57 R HA 0.379 4.719 4.340 0.000 0.000 0.274 57 R C -0.522 175.790 176.300 0.019 0.000 0.987 57 R CA -1.085 55.030 56.100 0.026 0.000 0.908 57 R CB 1.295 31.618 30.300 0.038 0.000 1.213 57 R HN 0.459 nan 8.270 nan 0.000 0.468 58 K N 2.146 122.552 120.400 0.011 0.000 2.419 58 K HA 0.098 4.418 4.320 0.000 0.000 0.282 58 K C -0.739 175.891 176.600 0.049 0.000 1.056 58 K CA 0.288 56.581 56.287 0.010 0.000 1.035 58 K CB 0.572 33.081 32.500 0.014 0.000 0.921 58 K HN 0.684 nan 8.250 nan 0.000 0.472 59 A N 3.382 126.248 122.820 0.077 0.000 2.511 59 A HA 0.185 4.505 4.320 0.000 0.000 0.242 59 A C -0.276 177.373 177.584 0.108 0.000 1.069 59 A CA 0.242 52.380 52.037 0.168 0.000 0.763 59 A CB 0.247 19.424 19.000 0.296 0.000 1.001 59 A HN 0.597 nan 8.150 nan 0.000 0.498 60 S N 1.928 117.731 115.700 0.172 0.000 2.461 60 S HA 0.460 4.930 4.470 0.000 0.000 0.216 60 S C -0.879 173.833 174.600 0.187 0.000 1.201 60 S CA -0.493 57.754 58.200 0.078 0.000 1.171 60 S CB 0.076 63.306 63.200 0.050 0.000 1.169 60 S HN 0.965 nan 8.310 nan 0.000 0.456 61 W N 0.000 121.302 121.300 0.004 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.347 57.345 0.003 0.000 1.226 61 W CB 0.000 29.462 29.460 0.002 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535