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 1wmi_1_B DATA FIRST_RESID 7 DATA SEQUENCE GDVLKELERL KVEIQRLEAM LMPEERDEDI TEEEIAELLE LARDEDPENW DATA SEQUENCE IDAEELPEPE D 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.898 174.900 -0.004 0.000 0.946 7 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 8 D N 0.403 120.800 120.400 -0.004 0.000 2.144 8 D HA -0.021 4.619 4.640 0.000 0.000 0.199 8 D C 2.549 178.846 176.300 -0.004 0.000 0.984 8 D CA 1.635 55.633 54.000 -0.004 0.000 0.834 8 D CB 0.235 41.033 40.800 -0.004 0.000 0.955 8 D HN 0.170 nan 8.370 nan 0.000 0.465 9 V N 0.518 120.430 119.914 -0.004 0.000 2.453 9 V HA -0.140 3.980 4.120 0.000 0.000 0.247 9 V C 2.203 178.295 176.094 -0.004 0.000 1.048 9 V CA 0.817 63.115 62.300 -0.004 0.000 1.049 9 V CB -0.297 31.524 31.823 -0.003 0.000 0.672 9 V HN 0.333 nan 8.190 nan 0.000 0.457 10 L N 0.040 121.260 121.223 -0.004 0.000 2.131 10 L HA -0.026 4.314 4.340 0.000 0.000 0.206 10 L C 2.341 179.208 176.870 -0.005 0.000 1.087 10 L CA 1.677 56.514 54.840 -0.005 0.000 0.767 10 L CB -1.203 40.853 42.059 -0.004 0.000 0.917 10 L HN 0.364 nan 8.230 nan 0.000 0.441 11 K N -0.030 120.367 120.400 -0.006 0.000 2.148 11 K HA -0.159 4.161 4.320 0.000 0.000 0.204 11 K C 2.062 178.658 176.600 -0.007 0.000 1.050 11 K CA 0.817 57.100 56.287 -0.007 0.000 0.942 11 K CB 0.263 32.759 32.500 -0.007 0.000 0.724 11 K HN 0.049 nan 8.250 nan 0.000 0.446 12 E N 0.497 120.694 120.200 -0.006 0.000 2.072 12 E HA -0.143 4.207 4.350 0.000 0.000 0.191 12 E C 1.878 178.474 176.600 -0.006 0.000 0.985 12 E CA 0.735 57.132 56.400 -0.006 0.000 0.801 12 E CB -0.063 29.634 29.700 -0.005 0.000 0.750 12 E HN 0.172 nan 8.360 nan 0.000 0.452 13 L N 1.557 122.776 121.223 -0.005 0.000 2.046 13 L HA -0.160 4.180 4.340 0.000 0.000 0.208 13 L C 2.214 179.081 176.870 -0.006 0.000 1.077 13 L CA 1.572 56.409 54.840 -0.005 0.000 0.747 13 L CB -0.487 41.569 42.059 -0.005 0.000 0.896 13 L HN 0.037 nan 8.230 nan 0.000 0.432 14 E N -0.869 119.327 120.200 -0.007 0.000 2.106 14 E HA -0.208 4.142 4.350 0.000 0.000 0.192 14 E C 2.327 178.922 176.600 -0.009 0.000 0.984 14 E CA 0.634 57.029 56.400 -0.008 0.000 0.806 14 E CB -0.159 29.536 29.700 -0.009 0.000 0.750 14 E HN 0.400 nan 8.360 nan 0.000 0.458 15 R N 0.590 121.085 120.500 -0.009 0.000 2.080 15 R HA -0.110 4.231 4.340 0.000 0.000 0.236 15 R C 2.599 178.895 176.300 -0.008 0.000 1.137 15 R CA 1.092 57.186 56.100 -0.009 0.000 0.943 15 R CB -0.356 29.939 30.300 -0.008 0.000 0.846 15 R HN 0.126 nan 8.270 nan 0.000 0.431 16 L N 0.985 122.204 121.223 -0.007 0.000 2.042 16 L HA -0.230 4.110 4.340 0.000 0.000 0.210 16 L C 2.791 179.657 176.870 -0.007 0.000 1.076 16 L CA 1.729 56.566 54.840 -0.006 0.000 0.749 16 L CB -0.429 41.627 42.059 -0.005 0.000 0.893 16 L HN 0.280 nan 8.230 nan 0.000 0.432 17 K N -0.123 120.273 120.400 -0.007 0.000 2.063 17 K HA -0.186 4.135 4.320 0.000 0.000 0.208 17 K C 1.962 178.557 176.600 -0.008 0.000 1.048 17 K CA 1.719 58.002 56.287 -0.007 0.000 0.928 17 K CB -0.032 32.464 32.500 -0.007 0.000 0.713 17 K HN 0.115 nan 8.250 nan 0.000 0.442 18 V N 2.002 121.911 119.914 -0.009 0.000 2.261 18 V HA -0.226 3.894 4.120 0.000 0.000 0.246 18 V C 2.338 178.426 176.094 -0.010 0.000 1.047 18 V CA 1.907 64.200 62.300 -0.011 0.000 1.015 18 V CB -0.495 31.320 31.823 -0.013 0.000 0.642 18 V HN 0.374 nan 8.190 nan 0.000 0.446 19 E N 0.028 120.223 120.200 -0.009 0.000 2.097 19 E HA -0.209 4.142 4.350 0.000 0.000 0.196 19 E C 2.134 178.730 176.600 -0.007 0.000 1.000 19 E CA 1.558 57.953 56.400 -0.008 0.000 0.804 19 E CB -0.384 29.312 29.700 -0.007 0.000 0.740 19 E HN 0.599 nan 8.360 nan 0.000 0.454 20 I N 0.966 121.532 120.570 -0.006 0.000 2.226 20 I HA -0.300 3.870 4.170 0.000 0.000 0.245 20 I C 2.540 178.653 176.117 -0.006 0.000 1.100 20 I CA 1.148 62.444 61.300 -0.005 0.000 1.374 20 I CB -0.328 37.669 38.000 -0.005 0.000 1.057 20 I HN 0.113 nan 8.210 nan 0.000 0.413 21 Q N 0.679 120.476 119.800 -0.007 0.000 2.084 21 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 21 Q C 2.243 178.239 176.000 -0.007 0.000 0.978 21 Q CA 1.741 57.540 55.803 -0.007 0.000 0.844 21 Q CB -0.285 28.448 28.738 -0.008 0.000 0.898 21 Q HN 0.539 nan 8.270 nan 0.000 0.426 22 R N 0.505 121.000 120.500 -0.008 0.000 2.189 22 R HA -0.055 4.285 4.340 0.000 0.000 0.223 22 R C 1.881 178.177 176.300 -0.006 0.000 1.092 22 R CA 0.853 56.948 56.100 -0.008 0.000 0.989 22 R CB -0.363 29.931 30.300 -0.010 0.000 0.876 22 R HN 0.193 nan 8.270 nan 0.000 0.457 23 L N 1.322 122.542 121.223 -0.006 0.000 2.023 23 L HA -0.136 4.204 4.340 0.000 0.000 0.205 23 L C 2.336 179.204 176.870 -0.004 0.000 1.073 23 L CA 1.930 56.767 54.840 -0.005 0.000 0.745 23 L CB -0.297 41.759 42.059 -0.004 0.000 0.900 23 L HN 0.460 nan 8.230 nan 0.000 0.435 24 E N -0.051 120.147 120.200 -0.004 0.000 2.153 24 E HA -0.203 4.147 4.350 0.000 0.000 0.194 24 E C 2.014 178.612 176.600 -0.003 0.000 0.988 24 E CA 1.034 57.432 56.400 -0.003 0.000 0.811 24 E CB -0.302 29.396 29.700 -0.003 0.000 0.746 24 E HN 0.505 nan 8.360 nan 0.000 0.466 25 A N 2.087 124.905 122.820 -0.004 0.000 1.877 25 A HA -0.150 4.170 4.320 0.000 0.000 0.216 25 A C 2.333 179.915 177.584 -0.003 0.000 1.186 25 A CA 1.636 53.671 52.037 -0.004 0.000 0.620 25 A CB -0.595 18.402 19.000 -0.005 0.000 0.822 25 A HN 0.183 nan 8.150 nan 0.000 0.443 26 M N -0.437 119.161 119.600 -0.003 0.000 2.106 26 M HA -0.160 4.320 4.480 0.000 0.000 0.259 26 M C 1.542 177.840 176.300 -0.002 0.000 1.068 26 M CA 1.374 56.672 55.300 -0.003 0.000 1.100 26 M CB -0.542 32.056 32.600 -0.003 0.000 1.351 26 M HN 0.346 nan 8.290 nan 0.000 0.404 27 L N -0.457 120.765 121.223 -0.002 0.000 2.650 27 L HA 0.046 4.386 4.340 0.000 0.000 0.235 27 L C 0.465 177.335 176.870 -0.001 0.000 1.149 27 L CA -0.123 54.716 54.840 -0.001 0.000 0.887 27 L CB -0.616 41.442 42.059 -0.002 0.000 1.021 27 L HN 0.353 nan 8.230 nan 0.000 0.441 28 M N 0.448 120.048 119.600 -0.001 0.000 2.264 28 M HA 0.363 4.843 4.480 0.000 0.000 0.352 28 M C -2.185 174.115 176.300 0.000 0.000 1.173 28 M CA -1.742 53.557 55.300 -0.000 0.000 1.075 28 M CB 1.082 33.681 32.600 -0.000 0.000 1.621 28 M HN -0.240 nan 8.290 nan 0.000 0.457 29 P HA 0.220 nan 4.420 nan 0.000 0.278 29 P C -0.972 176.329 177.300 0.002 0.000 1.238 29 P CA -0.441 62.660 63.100 0.001 0.000 0.794 29 P CB 0.572 32.273 31.700 0.001 0.000 0.955 30 E N 1.288 121.489 120.200 0.002 0.000 2.408 30 E HA 0.222 4.572 4.350 0.000 0.000 0.259 30 E C -0.036 176.566 176.600 0.003 0.000 1.110 30 E CA 0.144 56.546 56.400 0.003 0.000 0.929 30 E CB 0.587 30.288 29.700 0.003 0.000 0.971 30 E HN 0.465 nan 8.360 nan 0.000 0.438 31 E N 0.697 120.899 120.200 0.004 0.000 2.392 31 E HA 0.305 4.655 4.350 0.000 0.000 0.281 31 E C -1.425 175.178 176.600 0.005 0.000 1.088 31 E CA -0.580 55.823 56.400 0.004 0.000 0.850 31 E CB 1.232 30.934 29.700 0.003 0.000 1.267 31 E HN 0.269 nan 8.360 nan 0.000 0.438 32 R N 0.336 120.839 120.500 0.005 0.000 2.947 32 R HA 0.546 4.886 4.340 0.000 0.000 0.253 32 R C -1.398 174.905 176.300 0.005 0.000 1.208 32 R CA -0.561 55.542 56.100 0.006 0.000 1.012 32 R CB 0.790 31.093 30.300 0.006 0.000 1.267 32 R HN 0.383 nan 8.270 nan 0.000 0.473 33 D N 0.019 120.423 120.400 0.005 0.000 2.433 33 D HA 0.215 4.855 4.640 0.000 0.000 0.236 33 D C 0.283 176.586 176.300 0.005 0.000 1.026 33 D CA -0.513 53.489 54.000 0.005 0.000 0.884 33 D CB 1.685 42.488 40.800 0.005 0.000 1.384 33 D HN 0.465 nan 8.370 nan 0.000 0.477 34 E N 0.417 120.619 120.200 0.004 0.000 2.086 34 E HA -0.267 4.083 4.350 0.000 0.000 0.205 34 E C 0.876 177.478 176.600 0.004 0.000 1.027 34 E CA 1.310 57.712 56.400 0.004 0.000 0.830 34 E CB 0.111 29.813 29.700 0.003 0.000 0.751 34 E HN 0.411 nan 8.360 nan 0.000 0.456 35 D N 0.314 120.717 120.400 0.004 0.000 2.220 35 D HA -0.146 4.494 4.640 0.000 0.000 0.198 35 D C 0.504 176.807 176.300 0.005 0.000 1.001 35 D CA 0.936 54.939 54.000 0.004 0.000 0.875 35 D CB -0.037 40.766 40.800 0.005 0.000 0.921 35 D HN 0.138 nan 8.370 nan 0.000 0.454 36 I N 0.457 121.030 120.570 0.006 0.000 2.321 36 I HA 0.107 4.277 4.170 0.000 0.000 0.291 36 I C 0.734 176.855 176.117 0.007 0.000 0.998 36 I CA -0.469 60.835 61.300 0.007 0.000 1.227 36 I CB 1.758 39.763 38.000 0.009 0.000 1.368 36 I HN -0.194 nan 8.210 nan 0.000 0.466 37 T N 1.349 115.907 114.554 0.007 0.000 2.944 37 T HA 0.256 4.606 4.350 0.000 0.000 0.284 37 T C 1.018 175.723 174.700 0.007 0.000 1.010 37 T CA -0.618 61.486 62.100 0.006 0.000 1.025 37 T CB 1.633 70.504 68.868 0.005 0.000 1.079 37 T HN 0.734 nan 8.240 nan 0.000 0.516 38 E N 1.164 121.368 120.200 0.007 0.000 2.153 38 E HA -0.146 4.205 4.350 0.000 0.000 0.194 38 E C 1.673 178.278 176.600 0.008 0.000 0.988 38 E CA 1.434 57.838 56.400 0.007 0.000 0.811 38 E CB -0.324 29.380 29.700 0.006 0.000 0.746 38 E HN 0.838 nan 8.360 nan 0.000 0.466 39 E N 1.071 121.275 120.200 0.007 0.000 2.002 39 E HA -0.304 4.046 4.350 0.000 0.000 0.205 39 E C 2.131 178.737 176.600 0.009 0.000 1.020 39 E CA 1.720 58.125 56.400 0.007 0.000 0.856 39 E CB -0.202 29.502 29.700 0.006 0.000 0.788 39 E HN 0.476 nan 8.360 nan 0.000 0.477 40 E N 0.453 120.659 120.200 0.009 0.000 2.187 40 E HA -0.259 4.091 4.350 0.000 0.000 0.199 40 E C 2.015 178.625 176.600 0.015 0.000 1.004 40 E CA 1.261 57.668 56.400 0.011 0.000 0.813 40 E CB -0.180 29.526 29.700 0.010 0.000 0.736 40 E HN 0.320 nan 8.360 nan 0.000 0.468 41 I N 0.479 121.058 120.570 0.014 0.000 2.315 41 I HA -0.216 3.954 4.170 0.000 0.000 0.248 41 I C 2.543 178.671 176.117 0.019 0.000 1.117 41 I CA 0.794 62.104 61.300 0.017 0.000 1.404 41 I CB -0.327 37.681 38.000 0.013 0.000 1.071 41 I HN 0.230 nan 8.210 nan 0.000 0.419 42 A N 0.281 123.111 122.820 0.016 0.000 1.858 42 A HA -0.261 4.059 4.320 0.000 0.000 0.216 42 A C 2.335 179.932 177.584 0.021 0.000 1.190 42 A CA 1.739 53.786 52.037 0.017 0.000 0.617 42 A CB -0.658 18.349 19.000 0.013 0.000 0.827 42 A HN 0.421 nan 8.150 nan 0.000 0.443 43 E N 0.038 120.250 120.200 0.020 0.000 2.118 43 E HA -0.184 4.166 4.350 0.000 0.000 0.195 43 E C 1.991 178.612 176.600 0.035 0.000 0.992 43 E CA 1.230 57.644 56.400 0.023 0.000 0.804 43 E CB -0.211 29.498 29.700 0.016 0.000 0.741 43 E HN 0.658 nan 8.360 nan 0.000 0.458 44 L N 0.328 121.572 121.223 0.036 0.000 2.027 44 L HA -0.208 4.132 4.340 0.000 0.000 0.206 44 L C 2.633 179.539 176.870 0.060 0.000 1.074 44 L CA 0.496 55.367 54.840 0.051 0.000 0.745 44 L CB -0.436 41.649 42.059 0.042 0.000 0.898 44 L HN 0.219 nan 8.230 nan 0.000 0.433 45 L N 0.161 121.410 121.223 0.043 0.000 2.012 45 L HA -0.247 4.093 4.340 0.000 0.000 0.210 45 L C 2.575 179.476 176.870 0.052 0.000 1.073 45 L CA 1.812 56.676 54.840 0.040 0.000 0.748 45 L CB -1.261 40.814 42.059 0.027 0.000 0.891 45 L HN 0.433 nan 8.230 nan 0.000 0.431 46 E N -0.256 119.974 120.200 0.050 0.000 2.070 46 E HA -0.255 4.095 4.350 0.000 0.000 0.197 46 E C 2.432 179.085 176.600 0.089 0.000 1.004 46 E CA 1.298 57.731 56.400 0.055 0.000 0.805 46 E CB -0.063 29.661 29.700 0.040 0.000 0.744 46 E HN 0.396 nan 8.360 nan 0.000 0.451 47 L N 0.313 121.599 121.223 0.106 0.000 2.017 47 L HA -0.160 4.180 4.340 0.000 0.000 0.208 47 L C 2.670 179.719 176.870 0.298 0.000 1.073 47 L CA 1.350 56.297 54.840 0.178 0.000 0.745 47 L CB -0.694 41.456 42.059 0.150 0.000 0.894 47 L HN 0.292 nan 8.230 nan 0.000 0.432 48 A N -0.108 122.832 122.820 0.200 0.000 1.958 48 A HA -0.261 4.059 4.320 0.000 0.000 0.221 48 A C 2.204 179.826 177.584 0.064 0.000 1.178 48 A CA 1.798 53.905 52.037 0.118 0.000 0.642 48 A CB -0.516 18.515 19.000 0.051 0.000 0.816 48 A HN 0.441 nan 8.150 nan 0.000 0.453 49 R N -0.370 120.181 120.500 0.085 0.000 2.310 49 R HA 0.024 4.364 4.340 0.000 0.000 0.202 49 R C 0.030 176.391 176.300 0.100 0.000 0.933 49 R CA 0.199 56.333 56.100 0.056 0.000 1.054 49 R CB 0.051 30.375 30.300 0.040 0.000 0.985 49 R HN 0.572 nan 8.270 nan 0.000 0.489 50 D N 1.111 121.629 120.400 0.198 0.000 2.383 50 D HA -0.071 4.569 4.640 0.000 0.000 0.252 50 D C 0.017 176.518 176.300 0.335 0.000 1.166 50 D CA 0.504 54.654 54.000 0.250 0.000 0.879 50 D CB 1.445 42.418 40.800 0.288 0.000 1.164 50 D HN -0.088 nan 8.370 nan 0.000 0.462 51 E N 1.888 122.222 120.200 0.224 0.000 2.538 51 E HA 0.042 4.392 4.350 0.000 0.000 0.207 51 E C -0.705 176.038 176.600 0.238 0.000 1.002 51 E CA -0.343 56.169 56.400 0.186 0.000 0.952 51 E CB 0.138 29.879 29.700 0.068 0.000 1.031 51 E HN 0.397 nan 8.360 nan 0.000 0.476 52 D N 0.395 120.947 120.400 0.253 0.000 2.346 52 D HA 0.015 4.655 4.640 0.000 0.000 0.260 52 D C -1.701 174.732 176.300 0.222 0.000 1.252 52 D CA -2.051 52.049 54.000 0.166 0.000 0.895 52 D CB 1.381 42.228 40.800 0.078 0.000 1.097 52 D HN -0.053 nan 8.370 nan 0.000 0.489 53 P HA -0.233 nan 4.420 nan 0.000 0.217 53 P C 1.086 178.452 177.300 0.111 0.000 1.158 53 P CA 1.785 65.004 63.100 0.197 0.000 0.887 53 P CB -0.026 31.742 31.700 0.112 0.000 0.792 54 E N -0.445 119.773 120.200 0.031 0.000 2.208 54 E HA -0.277 4.073 4.350 0.000 0.000 0.202 54 E C 1.468 178.001 176.600 -0.112 0.000 1.014 54 E CA 1.670 58.053 56.400 -0.028 0.000 0.819 54 E CB -1.314 28.364 29.700 -0.037 0.000 0.735 54 E HN 0.422 nan 8.360 nan 0.000 0.469 55 N N -0.776 117.778 118.700 -0.243 0.000 2.446 55 N HA 0.017 4.757 4.740 0.000 0.000 0.179 55 N C -0.516 174.560 175.510 -0.723 0.000 1.054 55 N CA 0.224 52.925 53.050 -0.581 0.000 0.905 55 N CB 0.184 38.134 38.487 -0.895 0.000 0.973 55 N HN 0.174 nan 8.380 nan 0.000 0.448 56 W N 0.933 122.233 121.300 -0.000 0.000 2.882 56 W HA 0.606 5.266 4.660 -0.000 0.000 0.345 56 W C -0.481 176.038 176.519 -0.000 0.000 1.125 56 W CA -0.964 56.381 57.345 -0.000 0.000 1.167 56 W CB 0.961 30.421 29.460 -0.000 0.000 1.431 56 W HN -0.270 nan 8.180 nan 0.000 0.543 57 I N -0.566 120.171 120.570 0.279 0.000 2.802 57 I HA 0.463 4.633 4.170 0.000 0.000 0.298 57 I C -0.865 175.329 176.117 0.128 0.000 1.176 57 I CA -0.895 60.496 61.300 0.152 0.000 1.025 57 I CB 1.917 39.971 38.000 0.091 0.000 1.243 57 I HN 0.192 nan 8.210 nan 0.000 0.424 58 D N 4.830 125.278 120.400 0.079 0.000 2.424 58 D HA 0.196 4.836 4.640 0.000 0.000 0.244 58 D C 1.022 177.349 176.300 0.045 0.000 1.134 58 D CA 0.471 54.500 54.000 0.049 0.000 0.881 58 D CB 2.084 42.901 40.800 0.029 0.000 1.191 58 D HN 0.773 nan 8.370 nan 0.000 0.445 59 A N 3.298 126.140 122.820 0.037 0.000 2.019 59 A HA -0.168 4.152 4.320 0.000 0.000 0.219 59 A C 1.754 179.352 177.584 0.023 0.000 1.164 59 A CA 0.996 53.053 52.037 0.033 0.000 0.644 59 A CB -0.106 18.910 19.000 0.027 0.000 0.805 59 A HN 0.427 nan 8.150 nan 0.000 0.449 60 E N 0.472 120.683 120.200 0.017 0.000 2.338 60 E HA -0.148 4.202 4.350 0.000 0.000 0.197 60 E C 1.174 177.782 176.600 0.015 0.000 1.007 60 E CA 1.154 57.562 56.400 0.013 0.000 0.849 60 E CB -0.196 29.509 29.700 0.009 0.000 0.774 60 E HN 0.971 nan 8.360 nan 0.000 0.506 61 E N 0.242 120.454 120.200 0.020 0.000 2.370 61 E HA 0.137 4.487 4.350 0.000 0.000 0.194 61 E C 0.262 176.874 176.600 0.019 0.000 1.057 61 E CA -0.165 56.246 56.400 0.019 0.000 1.011 61 E CB -0.038 29.675 29.700 0.021 0.000 1.132 61 E HN 0.077 nan 8.360 nan 0.000 0.450 62 L N 1.896 123.130 121.223 0.019 0.000 2.375 62 L HA 0.367 4.707 4.340 0.000 0.000 0.271 62 L C -1.788 175.090 176.870 0.013 0.000 1.107 62 L CA -2.125 52.726 54.840 0.018 0.000 0.806 62 L CB 0.439 42.510 42.059 0.020 0.000 1.146 62 L HN 0.009 nan 8.230 nan 0.000 0.447 63 P HA 0.059 nan 4.420 nan 0.000 0.270 63 P C -1.464 175.841 177.300 0.008 0.000 1.227 63 P CA -0.256 62.850 63.100 0.009 0.000 0.788 63 P CB 0.399 32.103 31.700 0.008 0.000 0.926 64 E N 0.643 120.847 120.200 0.007 0.000 2.165 64 E HA 0.438 4.788 4.350 0.000 0.000 0.266 64 E C -2.330 174.273 176.600 0.005 0.000 0.889 64 E CA -2.111 54.293 56.400 0.006 0.000 0.756 64 E CB -0.499 29.204 29.700 0.005 0.000 1.131 64 E HN 0.252 nan 8.360 nan 0.000 0.411 65 P HA -0.215 nan 4.420 nan 0.000 0.261 65 P C 0.508 177.810 177.300 0.004 0.000 1.133 65 P CA 0.659 63.762 63.100 0.004 0.000 0.756 65 P CB 0.569 32.271 31.700 0.004 0.000 0.726 66 E N 3.172 123.374 120.200 0.003 0.000 2.031 66 E HA -0.197 4.153 4.350 0.000 0.000 0.193 66 E C 0.635 177.237 176.600 0.003 0.000 0.994 66 E CA 0.643 57.044 56.400 0.003 0.000 0.800 66 E CB -0.640 29.061 29.700 0.003 0.000 0.752 66 E HN 0.669 nan 8.360 nan 0.000 0.447 67 D N 0.000 120.401 120.400 0.002 0.000 6.856 67 D HA 0.000 4.640 4.640 0.000 0.000 0.175 67 D CA 0.000 54.001 54.000 0.002 0.000 0.868 67 D CB 0.000 40.801 40.800 0.002 0.000 0.688 67 D HN 0.000 nan 8.370 nan 0.000 0.683