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 2r5x_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLKFENTGLE NQTVELSRLD DIMERLGFVR AAQWDYERVT YDRKYVVKEG DATA SEQUENCE TYYLRVQGYA IEGNVDSRYA LIKLLTPIMG KHYYPHXXXX XXDEHFPSSL DATA SEQUENCE VSQCQNVLAQ VKSELEKIKE E 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.520 174.600 -0.134 0.000 1.055 0 S CA 0.000 58.225 58.200 0.042 0.000 1.107 0 S CB 0.000 63.272 63.200 0.121 0.000 0.593 1 L N 3.642 124.617 121.223 -0.413 0.000 2.331 1 L HA 0.597 4.951 4.340 0.025 0.000 0.278 1 L C -0.284 176.244 176.870 -0.570 0.000 1.106 1 L CA 0.573 54.996 54.840 -0.694 0.000 0.824 1 L CB 0.629 41.885 42.059 -1.338 0.000 1.142 1 L HN 0.176 nan 8.230 nan 0.000 0.443 2 K N 4.539 124.620 120.400 -0.531 0.000 2.281 2 K HA 0.492 4.827 4.320 0.025 0.000 0.242 2 K C -1.447 174.785 176.600 -0.614 0.000 0.971 2 K CA -0.536 55.517 56.287 -0.392 0.000 0.834 2 K CB 1.762 34.161 32.500 -0.167 0.000 1.181 2 K HN 0.315 nan 8.250 nan 0.000 0.435 3 F N 1.715 121.623 119.950 -0.070 0.000 2.366 3 F HA 0.229 4.773 4.527 0.028 0.000 0.366 3 F C 0.489 176.267 175.800 -0.037 0.000 1.096 3 F CA -0.861 57.104 58.000 -0.058 0.000 1.060 3 F CB 1.186 40.158 39.000 -0.048 0.000 1.282 3 F HN 0.201 nan 8.300 nan 0.000 0.450 4 E N 2.227 122.473 120.200 0.075 0.000 2.314 4 E HA 0.221 4.586 4.350 0.025 0.000 0.262 4 E C 0.252 176.885 176.600 0.055 0.000 1.093 4 E CA -0.328 56.099 56.400 0.046 0.000 0.908 4 E CB 0.565 30.268 29.700 0.005 0.000 1.091 4 E HN 0.549 nan 8.360 nan 0.000 0.425 5 N N 0.230 118.951 118.700 0.035 0.000 2.725 5 N HA -0.181 4.574 4.740 0.025 0.000 0.249 5 N C 0.873 176.398 175.510 0.026 0.000 1.103 5 N CA 1.225 54.290 53.050 0.025 0.000 0.707 5 N CB -1.807 36.691 38.487 0.018 0.000 1.043 5 N HN 0.657 nan 8.380 nan 0.000 0.553 6 T N -4.191 110.382 114.554 0.031 0.000 3.043 6 T HA 0.264 4.629 4.350 0.025 0.000 0.263 6 T C 1.648 176.346 174.700 -0.004 0.000 1.094 6 T CA 1.544 63.652 62.100 0.013 0.000 1.127 6 T CB 0.277 69.150 68.868 0.009 0.000 0.905 6 T HN 0.801 nan 8.240 nan 0.000 0.490 7 G N 1.070 109.869 108.800 -0.002 0.000 2.176 7 G HA2 -0.256 3.719 3.960 0.025 0.000 0.253 7 G HA3 -0.256 3.719 3.960 0.025 0.000 0.253 7 G C 0.772 175.660 174.900 -0.020 0.000 0.979 7 G CA 0.342 45.436 45.100 -0.010 0.000 0.641 7 G HN 0.533 nan 8.290 nan 0.000 0.530 8 L N -0.034 121.175 121.223 -0.023 0.000 2.141 8 L HA 0.047 4.402 4.340 0.025 0.000 0.209 8 L C 2.481 179.325 176.870 -0.043 0.000 1.094 8 L CA 1.803 56.618 54.840 -0.041 0.000 0.763 8 L CB -0.287 41.743 42.059 -0.048 0.000 0.908 8 L HN 0.293 nan 8.230 nan 0.000 0.437 9 E N -0.202 119.983 120.200 -0.024 0.000 2.511 9 E HA -0.078 4.287 4.350 0.025 0.000 0.196 9 E C 1.221 177.808 176.600 -0.022 0.000 1.066 9 E CA 0.267 56.654 56.400 -0.022 0.000 0.871 9 E CB -0.075 29.627 29.700 0.003 0.000 0.863 9 E HN 0.381 nan 8.360 nan 0.000 0.520 10 N N 0.825 119.511 118.700 -0.023 0.000 2.299 10 N HA -0.017 4.738 4.740 0.025 0.000 0.187 10 N C 0.109 175.606 175.510 -0.023 0.000 1.099 10 N CA 0.277 53.318 53.050 -0.016 0.000 0.867 10 N CB 0.487 38.967 38.487 -0.011 0.000 0.974 10 N HN 0.220 nan 8.380 nan 0.000 0.477 11 Q N 0.269 120.047 119.800 -0.038 0.000 2.416 11 Q HA 0.324 4.679 4.340 0.025 0.000 0.281 11 Q C -0.921 175.042 176.000 -0.062 0.000 1.067 11 Q CA -0.586 55.193 55.803 -0.040 0.000 0.809 11 Q CB 1.258 29.976 28.738 -0.034 0.000 1.418 11 Q HN 0.029 nan 8.270 nan 0.000 0.411 12 T N -1.523 112.997 114.554 -0.056 0.000 2.952 12 T HA 0.799 5.164 4.350 0.025 0.000 0.286 12 T C -0.357 174.310 174.700 -0.056 0.000 1.024 12 T CA -0.732 61.324 62.100 -0.073 0.000 1.029 12 T CB 1.706 70.538 68.868 -0.060 0.000 1.094 12 T HN 0.641 nan 8.240 nan 0.000 0.515 13 V N 0.225 120.100 119.914 -0.065 0.000 3.048 13 V HA 0.473 4.608 4.120 0.025 0.000 0.303 13 V C -0.731 175.341 176.094 -0.036 0.000 1.214 13 V CA -0.957 61.316 62.300 -0.046 0.000 0.984 13 V CB 1.990 33.774 31.823 -0.065 0.000 1.054 13 V HN 1.179 nan 8.190 nan 0.000 0.430 14 E N 3.023 123.226 120.200 0.005 0.000 2.384 14 E HA 0.091 4.455 4.350 0.025 0.000 0.266 14 E C 0.670 177.268 176.600 -0.004 0.000 1.012 14 E CA -0.181 56.236 56.400 0.029 0.000 0.901 14 E CB 1.367 31.140 29.700 0.121 0.000 0.967 14 E HN 0.693 nan 8.360 nan 0.000 0.435 15 L N 4.389 125.598 121.223 -0.023 0.000 2.042 15 L HA -0.229 4.126 4.340 0.025 0.000 0.210 15 L C 2.184 179.065 176.870 0.019 0.000 1.076 15 L CA 2.603 57.439 54.840 -0.006 0.000 0.749 15 L CB -0.849 41.197 42.059 -0.021 0.000 0.893 15 L HN 0.740 nan 8.230 nan 0.000 0.432 16 S N -0.603 115.115 115.700 0.029 0.000 2.383 16 S HA -0.230 4.254 4.470 0.025 0.000 0.229 16 S C 2.067 176.673 174.600 0.009 0.000 1.030 16 S CA 1.225 59.443 58.200 0.030 0.000 1.002 16 S CB -0.705 62.521 63.200 0.043 0.000 0.829 16 S HN 0.570 nan 8.310 nan 0.000 0.467 17 R N 0.296 120.798 120.500 0.002 0.000 2.090 17 R HA 0.156 4.511 4.340 0.025 0.000 0.228 17 R C 2.370 178.634 176.300 -0.060 0.000 1.110 17 R CA 1.044 57.131 56.100 -0.021 0.000 0.973 17 R CB -0.649 29.642 30.300 -0.014 0.000 0.869 17 R HN 0.380 nan 8.270 nan 0.000 0.440 18 L N 1.685 122.864 121.223 -0.073 0.000 2.027 18 L HA -0.148 4.206 4.340 0.025 0.000 0.206 18 L C 1.558 178.300 176.870 -0.213 0.000 1.074 18 L CA 1.927 56.674 54.840 -0.155 0.000 0.745 18 L CB -0.529 41.453 42.059 -0.127 0.000 0.898 18 L HN 0.033 nan 8.230 nan 0.000 0.433 19 D N -0.339 120.016 120.400 -0.075 0.000 2.116 19 D HA -0.259 4.396 4.640 0.025 0.000 0.193 19 D C 1.810 178.082 176.300 -0.046 0.000 0.998 19 D CA 1.722 55.718 54.000 -0.006 0.000 0.836 19 D CB -0.169 40.677 40.800 0.078 0.000 0.951 19 D HN 0.554 nan 8.370 nan 0.000 0.449 20 D N 0.170 120.545 120.400 -0.042 0.000 2.097 20 D HA -0.126 4.529 4.640 0.025 0.000 0.195 20 D C 2.244 178.509 176.300 -0.058 0.000 0.989 20 D CA 0.857 54.836 54.000 -0.034 0.000 0.827 20 D CB -0.276 40.510 40.800 -0.025 0.000 0.966 20 D HN 0.189 nan 8.370 nan 0.000 0.456 21 I N -0.145 120.364 120.570 -0.102 0.000 2.179 21 I HA -0.262 3.923 4.170 0.025 0.000 0.242 21 I C 2.386 178.420 176.117 -0.138 0.000 1.088 21 I CA 0.790 62.019 61.300 -0.119 0.000 1.357 21 I CB -0.244 37.664 38.000 -0.152 0.000 1.051 21 I HN 0.163 nan 8.210 nan 0.000 0.409 22 M N -0.196 119.246 119.600 -0.263 0.000 2.086 22 M HA -0.230 4.264 4.480 0.025 0.000 0.261 22 M C 2.273 178.600 176.300 0.046 0.000 1.067 22 M CA 1.656 56.786 55.300 -0.284 0.000 1.116 22 M CB -1.261 30.891 32.600 -0.746 0.000 1.348 22 M HN 0.303 nan 8.290 nan 0.000 0.407 23 E N 0.227 120.441 120.200 0.024 0.000 2.110 23 E HA -0.223 4.142 4.350 0.025 0.000 0.193 23 E C 2.161 178.793 176.600 0.054 0.000 0.988 23 E CA 1.218 57.659 56.400 0.068 0.000 0.804 23 E CB 0.042 29.770 29.700 0.046 0.000 0.745 23 E HN 0.348 nan 8.360 nan 0.000 0.458 24 R N -0.051 120.468 120.500 0.030 0.000 2.096 24 R HA -0.023 4.332 4.340 0.025 0.000 0.235 24 R C 2.021 178.346 176.300 0.041 0.000 1.127 24 R CA 0.939 57.052 56.100 0.022 0.000 0.968 24 R CB 0.012 30.314 30.300 0.002 0.000 0.861 24 R HN 0.176 nan 8.270 nan 0.000 0.440 25 L N -0.821 120.458 121.223 0.093 0.000 2.653 25 L HA 0.294 4.649 4.340 0.025 0.000 0.232 25 L C 0.803 177.733 176.870 0.099 0.000 1.169 25 L CA 0.320 55.242 54.840 0.137 0.000 0.951 25 L CB 0.598 42.791 42.059 0.223 0.000 1.181 25 L HN 0.519 nan 8.230 nan 0.000 0.460 26 G N -0.361 108.468 108.800 0.049 0.000 2.141 26 G HA2 -0.284 3.691 3.960 0.025 0.000 0.242 26 G HA3 -0.284 3.691 3.960 0.025 0.000 0.242 26 G C 0.037 174.844 174.900 -0.156 0.000 0.982 26 G CA -0.465 44.579 45.100 -0.094 0.000 0.662 26 G HN 0.207 nan 8.290 nan 0.000 0.527 27 F N 0.270 120.208 119.950 -0.020 0.000 2.379 27 F HA 0.611 5.158 4.527 0.034 0.000 0.332 27 F C 0.954 176.792 175.800 0.063 0.000 1.096 27 F CA -0.275 57.744 58.000 0.031 0.000 1.105 27 F CB 1.733 40.761 39.000 0.046 0.000 1.189 27 F HN 0.278 nan 8.300 nan 0.000 0.515 28 V N 0.511 120.570 119.914 0.242 0.000 2.815 28 V HA 0.649 4.783 4.120 0.025 0.000 0.314 28 V C -0.131 176.062 176.094 0.165 0.000 1.064 28 V CA -1.362 61.037 62.300 0.165 0.000 0.952 28 V CB 1.562 33.420 31.823 0.059 0.000 1.020 28 V HN 0.581 nan 8.190 nan 0.000 0.439 29 R N 1.692 122.233 120.500 0.068 0.000 2.590 29 R HA 0.717 5.072 4.340 0.025 0.000 0.274 29 R C 0.107 176.322 176.300 -0.141 0.000 1.061 29 R CA 0.703 56.733 56.100 -0.116 0.000 1.081 29 R CB 0.879 31.087 30.300 -0.153 0.000 0.984 29 R HN 1.203 nan 8.270 nan 0.000 0.448 30 A N 0.847 123.523 122.820 -0.240 0.000 2.530 30 A HA 0.633 4.968 4.320 0.025 0.000 0.288 30 A C -0.355 176.951 177.584 -0.463 0.000 1.172 30 A CA -0.160 51.720 52.037 -0.262 0.000 0.733 30 A CB 1.147 20.036 19.000 -0.185 0.000 1.320 30 A HN 0.852 nan 8.150 nan 0.000 0.419 31 A N -0.278 122.120 122.820 -0.704 0.000 2.596 31 A HA -0.202 4.133 4.320 0.025 0.000 0.300 31 A C 0.718 177.476 177.584 -1.377 0.000 1.495 31 A CA 1.597 52.688 52.037 -1.577 0.000 0.769 31 A CB -2.226 16.151 19.000 -1.039 0.000 1.047 31 A HN 0.805 nan 8.150 nan 0.000 0.436 32 Q N -1.701 117.610 119.800 -0.816 0.000 2.482 32 Q HA -0.015 4.340 4.340 0.025 0.000 0.209 32 Q C 1.516 177.402 176.000 -0.190 0.000 0.961 32 Q CA 1.226 56.797 55.803 -0.387 0.000 0.945 32 Q CB -0.107 28.521 28.738 -0.183 0.000 1.012 32 Q HN 1.132 nan 8.270 nan 0.000 0.515 33 W N 0.062 121.354 121.300 -0.014 0.000 2.467 33 W HA 0.055 4.730 4.660 0.025 0.000 0.275 33 W C 0.436 176.979 176.519 0.040 0.000 1.239 33 W CA -0.166 57.188 57.345 0.016 0.000 1.266 33 W CB -0.186 29.279 29.460 0.008 0.000 1.112 33 W HN -0.175 nan 8.180 nan 0.000 0.576 34 D N 1.231 121.506 120.400 -0.209 0.000 2.371 34 D HA -0.076 4.578 4.640 0.025 0.000 0.256 34 D C 0.468 176.723 176.300 -0.074 0.000 1.193 34 D CA -0.329 53.589 54.000 -0.138 0.000 0.881 34 D CB 0.552 41.176 40.800 -0.292 0.000 1.143 34 D HN 0.387 nan 8.370 nan 0.000 0.473 35 Y N 1.722 122.019 120.300 -0.004 0.000 2.482 35 Y HA 0.322 4.887 4.550 0.025 0.000 0.270 35 Y C 1.456 177.348 175.900 -0.013 0.000 1.152 35 Y CA -0.002 58.091 58.100 -0.012 0.000 1.292 35 Y CB 0.072 38.537 38.460 0.009 0.000 1.070 35 Y HN 0.303 nan 8.280 nan 0.000 0.528 36 E N 1.061 121.105 120.200 -0.258 0.000 2.216 36 E HA 0.147 4.512 4.350 0.025 0.000 0.192 36 E C 0.218 176.793 176.600 -0.042 0.000 0.973 36 E CA 0.266 56.585 56.400 -0.134 0.000 0.851 36 E CB 0.317 29.877 29.700 -0.233 0.000 0.804 36 E HN 0.414 nan 8.360 nan 0.000 0.477 37 R N 0.891 121.338 120.500 -0.088 0.000 2.740 37 R HA 0.374 4.729 4.340 0.025 0.000 0.282 37 R C -0.519 175.702 176.300 -0.132 0.000 0.969 37 R CA -0.626 55.434 56.100 -0.066 0.000 0.918 37 R CB 2.450 32.708 30.300 -0.070 0.000 1.175 37 R HN -0.122 nan 8.270 nan 0.000 0.464 38 V N -1.056 118.778 119.914 -0.135 0.000 2.483 38 V HA 0.694 4.828 4.120 0.025 0.000 0.295 38 V C -0.372 175.526 176.094 -0.326 0.000 1.035 38 V CA -0.361 61.782 62.300 -0.261 0.000 0.896 38 V CB 1.798 33.487 31.823 -0.224 0.000 0.986 38 V HN 0.703 nan 8.190 nan 0.000 0.447 39 T N 4.582 118.822 114.554 -0.524 0.000 2.886 39 T HA 0.706 5.071 4.350 0.025 0.000 0.292 39 T C -1.396 172.970 174.700 -0.557 0.000 1.012 39 T CA -0.173 61.697 62.100 -0.383 0.000 0.982 39 T CB 1.289 69.992 68.868 -0.275 0.000 1.018 39 T HN 0.679 nan 8.240 nan 0.000 0.451 40 Y N 0.803 121.099 120.300 -0.007 0.000 2.406 40 Y HA 0.545 5.110 4.550 0.025 0.000 0.340 40 Y C -0.334 175.749 175.900 0.306 0.000 0.975 40 Y CA -1.140 57.016 58.100 0.094 0.000 1.056 40 Y CB 1.624 40.068 38.460 -0.028 0.000 1.210 40 Y HN 0.484 nan 8.280 nan 0.000 0.448 41 D N 2.250 122.904 120.400 0.424 0.000 2.362 41 D HA 0.366 5.021 4.640 0.025 0.000 0.247 41 D C -0.835 175.560 176.300 0.159 0.000 1.050 41 D CA -0.755 53.446 54.000 0.334 0.000 0.839 41 D CB 1.976 42.855 40.800 0.132 0.000 1.283 41 D HN 0.452 nan 8.370 nan 0.000 0.477 42 R N 1.950 122.401 120.500 -0.081 0.000 2.393 42 R HA 0.348 4.703 4.340 0.025 0.000 0.315 42 R C -0.661 175.544 176.300 -0.158 0.000 0.952 42 R CA -0.658 55.199 56.100 -0.406 0.000 0.842 42 R CB 0.764 30.460 30.300 -1.006 0.000 1.163 42 R HN 0.211 nan 8.270 nan 0.000 0.450 43 K N 3.398 123.692 120.400 -0.176 0.000 2.172 43 K HA 0.209 4.543 4.320 0.025 0.000 0.276 43 K C -1.258 175.224 176.600 -0.197 0.000 1.013 43 K CA -0.305 55.971 56.287 -0.020 0.000 0.913 43 K CB 1.240 33.746 32.500 0.011 0.000 1.055 43 K HN 0.458 nan 8.250 nan 0.000 0.461 44 Y N 1.788 122.166 120.300 0.131 0.000 2.555 44 Y HA 0.165 4.710 4.550 -0.009 0.000 0.326 44 Y C -0.039 175.970 175.900 0.182 0.000 0.984 44 Y CA -1.201 56.976 58.100 0.128 0.000 1.298 44 Y CB 1.066 39.603 38.460 0.130 0.000 1.094 44 Y HN 0.283 nan 8.280 nan 0.000 0.500 45 V N 2.564 122.609 119.914 0.217 0.000 2.583 45 V HA 0.802 4.937 4.120 0.025 0.000 0.287 45 V C -0.048 176.165 176.094 0.199 0.000 1.051 45 V CA -0.649 61.766 62.300 0.193 0.000 1.010 45 V CB 0.713 32.613 31.823 0.128 0.000 0.988 45 V HN 0.482 nan 8.190 nan 0.000 0.478 46 V N 1.805 121.836 119.914 0.195 0.000 3.105 46 V HA 0.611 4.745 4.120 0.025 0.000 0.311 46 V C 1.277 177.448 176.094 0.129 0.000 1.287 46 V CA -0.323 62.081 62.300 0.174 0.000 1.066 46 V CB 1.386 33.353 31.823 0.240 0.000 1.105 46 V HN 0.943 nan 8.190 nan 0.000 0.462 47 K N 0.913 121.375 120.400 0.105 0.000 2.074 47 K HA -0.180 4.154 4.320 0.025 0.000 0.209 47 K C 1.627 178.266 176.600 0.065 0.000 1.048 47 K CA 2.693 59.024 56.287 0.074 0.000 0.926 47 K CB -0.235 32.300 32.500 0.058 0.000 0.713 47 K HN 0.874 nan 8.250 nan 0.000 0.444 48 E N -0.317 119.927 120.200 0.073 0.000 2.435 48 E HA 0.104 4.469 4.350 0.025 0.000 0.195 48 E C 1.081 177.700 176.600 0.031 0.000 1.029 48 E CA 0.796 57.232 56.400 0.061 0.000 0.865 48 E CB 0.688 30.441 29.700 0.089 0.000 0.833 48 E HN 0.518 nan 8.360 nan 0.000 0.510 49 G N 0.101 108.921 108.800 0.034 0.000 2.553 49 G HA2 0.010 3.985 3.960 0.025 0.000 0.106 49 G HA3 0.010 3.985 3.960 0.025 0.000 0.106 49 G C -1.117 173.824 174.900 0.068 0.000 1.126 49 G CA -0.173 44.964 45.100 0.061 0.000 1.075 49 G HN 0.076 nan 8.290 nan 0.000 0.472 50 T N 0.953 115.521 114.554 0.024 0.000 2.881 50 T HA 0.633 4.998 4.350 0.025 0.000 0.291 50 T C -1.508 173.203 174.700 0.018 0.000 0.990 50 T CA -0.121 62.053 62.100 0.124 0.000 0.976 50 T CB 1.308 70.308 68.868 0.220 0.000 0.970 50 T HN 0.400 nan 8.240 nan 0.000 0.438 51 Y N 2.544 122.975 120.300 0.218 0.000 2.334 51 Y HA 0.555 5.122 4.550 0.029 0.000 0.328 51 Y C -0.084 176.013 175.900 0.329 0.000 1.130 51 Y CA -0.888 57.326 58.100 0.190 0.000 1.163 51 Y CB 0.995 39.541 38.460 0.142 0.000 1.207 51 Y HN 0.679 nan 8.280 nan 0.000 0.471 52 Y N 1.389 121.907 120.300 0.363 0.000 2.386 52 Y HA 0.595 5.159 4.550 0.022 0.000 0.334 52 Y C -1.587 174.486 175.900 0.290 0.000 1.002 52 Y CA -1.795 56.476 58.100 0.284 0.000 1.068 52 Y CB 0.769 39.334 38.460 0.173 0.000 1.203 52 Y HN 0.465 nan 8.280 nan 0.000 0.443 53 L N 5.297 126.751 121.223 0.384 0.000 2.278 53 L HA 0.502 4.856 4.340 0.025 0.000 0.287 53 L C -0.239 176.888 176.870 0.428 0.000 1.072 53 L CA -0.419 54.612 54.840 0.320 0.000 0.819 53 L CB 0.536 42.744 42.059 0.248 0.000 1.176 53 L HN 0.867 nan 8.230 nan 0.000 0.435 54 R N 4.359 125.094 120.500 0.392 0.000 2.343 54 R HA 0.681 5.036 4.340 0.025 0.000 0.320 54 R C -1.710 174.761 176.300 0.285 0.000 0.956 54 R CA -0.591 55.740 56.100 0.385 0.000 0.836 54 R CB 1.230 31.752 30.300 0.370 0.000 1.151 54 R HN 0.544 nan 8.270 nan 0.000 0.450 55 V N 4.674 124.740 119.914 0.254 0.000 2.459 55 V HA 0.393 4.527 4.120 0.025 0.000 0.295 55 V C -0.359 175.818 176.094 0.139 0.000 1.029 55 V CA -0.590 61.773 62.300 0.106 0.000 0.874 55 V CB 1.553 33.297 31.823 -0.132 0.000 0.985 55 V HN 0.792 nan 8.190 nan 0.000 0.438 56 Q N 1.845 121.695 119.800 0.082 0.000 2.389 56 Q HA 0.768 5.123 4.340 0.025 0.000 0.277 56 Q C -0.587 175.424 176.000 0.019 0.000 1.082 56 Q CA -0.530 55.303 55.803 0.051 0.000 0.810 56 Q CB 2.675 31.438 28.738 0.042 0.000 1.374 56 Q HN 0.949 nan 8.270 nan 0.000 0.422 57 G N 1.185 109.981 108.800 -0.007 0.000 2.696 57 G HA2 0.527 4.501 3.960 0.025 0.000 0.295 57 G HA3 0.527 4.501 3.960 0.025 0.000 0.295 57 G C -1.904 172.968 174.900 -0.046 0.000 1.398 57 G CA -0.637 44.413 45.100 -0.084 0.000 0.920 57 G HN 0.565 nan 8.290 nan 0.000 0.492 58 Y N -0.472 119.808 120.300 -0.033 0.000 2.453 58 Y HA 0.764 5.329 4.550 0.025 0.000 0.326 58 Y C 0.374 176.247 175.900 -0.045 0.000 1.186 58 Y CA -1.430 56.643 58.100 -0.046 0.000 1.200 58 Y CB 1.724 40.159 38.460 -0.042 0.000 1.247 58 Y HN 0.668 nan 8.280 nan 0.000 0.482 59 A N 4.033 126.948 122.820 0.159 0.000 2.437 59 A HA 0.249 4.583 4.320 0.025 0.000 0.303 59 A C 0.698 178.382 177.584 0.166 0.000 1.324 59 A CA -0.457 51.622 52.037 0.070 0.000 0.983 59 A CB -0.838 18.173 19.000 0.019 0.000 1.142 59 A HN 1.082 nan 8.150 nan 0.000 0.541 60 I N 0.772 121.429 120.570 0.145 0.000 2.617 60 I HA 0.047 4.232 4.170 0.025 0.000 0.256 60 I C 0.668 176.826 176.117 0.069 0.000 1.167 60 I CA 1.013 62.426 61.300 0.188 0.000 1.469 60 I CB 0.158 38.273 38.000 0.192 0.000 1.098 60 I HN 0.705 nan 8.210 nan 0.000 0.436 61 E N -1.005 119.189 120.200 -0.010 0.000 2.340 61 E HA 0.509 4.873 4.350 0.025 0.000 0.273 61 E C -0.060 176.449 176.600 -0.152 0.000 0.891 61 E CA 0.009 56.381 56.400 -0.047 0.000 0.757 61 E CB 1.745 31.426 29.700 -0.032 0.000 1.231 61 E HN 0.288 nan 8.360 nan 0.000 0.439 62 G N 2.431 111.167 108.800 -0.106 0.000 2.601 62 G HA2 -0.253 3.722 3.960 0.025 0.000 0.252 62 G HA3 -0.253 3.722 3.960 0.025 0.000 0.252 62 G C -0.707 174.157 174.900 -0.060 0.000 1.294 62 G CA 0.016 45.045 45.100 -0.119 0.000 0.912 62 G HN 0.793 nan 8.290 nan 0.000 0.574 63 N N -1.869 116.799 118.700 -0.052 0.000 2.525 63 N HA 0.436 5.191 4.740 0.025 0.000 0.270 63 N C 1.020 176.519 175.510 -0.018 0.000 1.321 63 N CA -0.039 53.005 53.050 -0.010 0.000 0.797 63 N CB 1.452 39.952 38.487 0.021 0.000 1.529 63 N HN 0.789 nan 8.380 nan 0.000 0.491 64 V N 0.541 120.459 119.914 0.007 0.000 2.453 64 V HA -0.207 3.928 4.120 0.025 0.000 0.252 64 V C 1.030 177.117 176.094 -0.011 0.000 1.068 64 V CA 1.987 64.283 62.300 -0.008 0.000 1.070 64 V CB -0.579 31.247 31.823 0.004 0.000 0.664 64 V HN 0.672 nan 8.190 nan 0.000 0.461 65 D N -0.654 119.749 120.400 0.004 0.000 2.340 65 D HA 0.068 4.723 4.640 0.025 0.000 0.220 65 D C 0.956 177.260 176.300 0.005 0.000 1.039 65 D CA 0.360 54.362 54.000 0.004 0.000 0.866 65 D CB 0.401 41.206 40.800 0.009 0.000 0.913 65 D HN 0.407 nan 8.370 nan 0.000 0.523 66 S N 0.156 115.856 115.700 0.001 0.000 2.565 66 S HA 0.220 4.705 4.470 0.025 0.000 0.290 66 S C 1.109 175.719 174.600 0.018 0.000 1.150 66 S CA -0.744 57.464 58.200 0.014 0.000 1.058 66 S CB 2.385 65.594 63.200 0.014 0.000 1.032 66 S HN -0.028 nan 8.310 nan 0.000 0.510 67 R N 2.237 122.765 120.500 0.047 0.000 2.073 67 R HA -0.109 4.245 4.340 0.025 0.000 0.234 67 R C -0.054 176.307 176.300 0.102 0.000 1.134 67 R CA 1.244 57.382 56.100 0.063 0.000 0.952 67 R CB -0.351 29.991 30.300 0.069 0.000 0.850 67 R HN 0.724 nan 8.270 nan 0.000 0.433 68 Y N 0.876 121.181 120.300 0.007 0.000 2.504 68 Y HA 0.448 5.013 4.550 0.024 0.000 0.351 68 Y C -0.975 174.931 175.900 0.010 0.000 0.988 68 Y CA -0.790 57.313 58.100 0.006 0.000 1.239 68 Y CB 0.606 39.069 38.460 0.005 0.000 1.128 68 Y HN 0.211 nan 8.280 nan 0.000 0.525 69 A N 6.244 128.749 122.820 -0.526 0.000 2.515 69 A HA 0.615 4.950 4.320 0.025 0.000 0.298 69 A C -2.268 175.010 177.584 -0.511 0.000 1.059 69 A CA -0.834 50.859 52.037 -0.573 0.000 0.698 69 A CB 1.313 20.171 19.000 -0.237 0.000 1.289 69 A HN 0.703 nan 8.150 nan 0.000 0.404 70 L N 2.970 123.927 121.223 -0.443 0.000 2.264 70 L HA 0.560 4.915 4.340 0.025 0.000 0.289 70 L C -0.925 175.853 176.870 -0.153 0.000 1.044 70 L CA -0.292 54.418 54.840 -0.217 0.000 0.807 70 L CB 0.807 42.794 42.059 -0.121 0.000 1.192 70 L HN 0.530 nan 8.230 nan 0.000 0.425 71 I N 5.488 125.974 120.570 -0.141 0.000 2.354 71 I HA 0.364 4.548 4.170 0.025 0.000 0.292 71 I C 0.026 175.993 176.117 -0.248 0.000 0.989 71 I CA -0.652 60.543 61.300 -0.176 0.000 1.188 71 I CB 1.287 39.217 38.000 -0.115 0.000 1.342 71 I HN 0.520 nan 8.210 nan 0.000 0.457 72 K N 7.751 127.868 120.400 -0.471 0.000 2.263 72 K HA 0.457 4.791 4.320 0.025 0.000 0.272 72 K C -0.824 175.459 176.600 -0.529 0.000 1.033 72 K CA -0.547 55.413 56.287 -0.545 0.000 0.884 72 K CB 0.818 32.871 32.500 -0.746 0.000 1.107 72 K HN 0.550 nan 8.250 nan 0.000 0.460 73 L N 5.398 126.460 121.223 -0.268 0.000 2.397 73 L HA 0.282 4.637 4.340 0.025 0.000 0.271 73 L C 0.591 177.401 176.870 -0.101 0.000 1.148 73 L CA -0.484 54.259 54.840 -0.161 0.000 0.825 73 L CB 0.450 42.442 42.059 -0.111 0.000 1.117 73 L HN 0.410 nan 8.230 nan 0.000 0.456 74 L N 0.880 122.083 121.223 -0.035 0.000 2.440 74 L HA 0.416 4.770 4.340 0.025 0.000 0.262 74 L C 0.456 177.346 176.870 0.034 0.000 1.072 74 L CA -0.783 54.074 54.840 0.029 0.000 0.798 74 L CB 0.990 43.094 42.059 0.074 0.000 1.307 74 L HN 0.489 nan 8.230 nan 0.000 0.475 75 T N 1.578 116.162 114.554 0.051 0.000 2.817 75 T HA 0.162 4.527 4.350 0.025 0.000 0.295 75 T C -2.314 172.441 174.700 0.092 0.000 0.958 75 T CA -0.659 61.478 62.100 0.062 0.000 1.157 75 T CB 0.307 69.205 68.868 0.051 0.000 0.898 75 T HN 0.248 nan 8.240 nan 0.000 0.536 76 P HA 0.327 nan 4.420 nan 0.000 0.271 76 P C -0.354 177.119 177.300 0.288 0.000 1.218 76 P CA -0.439 62.773 63.100 0.186 0.000 0.780 76 P CB 0.353 32.146 31.700 0.155 0.000 0.901 77 I N -1.741 118.990 120.570 0.267 0.000 3.002 77 I HA 0.649 4.834 4.170 0.025 0.000 0.310 77 I C -0.700 175.572 176.117 0.259 0.000 1.087 77 I CA -1.418 59.999 61.300 0.196 0.000 1.017 77 I CB 2.359 40.408 38.000 0.082 0.000 1.226 77 I HN 0.137 nan 8.210 nan 0.000 0.443 78 M N 3.334 122.982 119.600 0.081 0.000 2.078 78 M HA 0.571 5.066 4.480 0.025 0.000 0.320 78 M C -0.248 175.958 176.300 -0.155 0.000 0.969 78 M CA -0.269 55.041 55.300 0.016 0.000 0.929 78 M CB 1.269 33.890 32.600 0.034 0.000 1.504 78 M HN 1.007 nan 8.290 nan 0.000 0.419 79 G N 3.219 111.733 108.800 -0.476 0.000 2.477 79 G HA2 0.461 4.436 3.960 0.025 0.000 0.304 79 G HA3 0.461 4.436 3.960 0.025 0.000 0.304 79 G C -1.477 173.105 174.900 -0.531 0.000 1.175 79 G CA -0.523 44.152 45.100 -0.709 0.000 0.907 79 G HN 0.680 nan 8.290 nan 0.000 0.509 80 K N -0.269 120.015 120.400 -0.193 0.000 2.507 80 K HA 0.379 4.714 4.320 0.025 0.000 0.251 80 K C -1.860 174.667 176.600 -0.122 0.000 0.943 80 K CA -0.803 55.328 56.287 -0.261 0.000 0.794 80 K CB 1.641 33.915 32.500 -0.377 0.000 1.188 80 K HN 0.698 nan 8.250 nan 0.000 0.428 81 H N 3.095 122.025 119.070 -0.234 0.000 2.727 81 H HA 0.300 4.870 4.556 0.023 0.000 0.330 81 H C -1.624 173.593 175.328 -0.184 0.000 0.986 81 H CA -0.395 55.600 56.048 -0.088 0.000 1.251 81 H CB 0.434 30.260 29.762 0.107 0.000 1.493 81 H HN 0.435 nan 8.280 nan 0.000 0.515 82 Y N 5.026 125.040 120.300 -0.477 0.000 2.393 82 Y HA 0.250 4.817 4.550 0.028 0.000 0.338 82 Y C -0.659 175.049 175.900 -0.320 0.000 1.029 82 Y CA 0.096 57.984 58.100 -0.354 0.000 1.239 82 Y CB 0.364 38.639 38.460 -0.308 0.000 1.170 82 Y HN 0.603 nan 8.280 nan 0.000 0.515 83 Y N 5.117 125.365 120.300 -0.087 0.000 2.390 83 Y HA 0.427 4.990 4.550 0.022 0.000 0.324 83 Y C -3.006 172.922 175.900 0.048 0.000 1.151 83 Y CA -3.139 54.963 58.100 0.002 0.000 1.053 83 Y CB 2.077 40.580 38.460 0.072 0.000 1.277 83 Y HN 0.367 nan 8.280 nan 0.000 0.432 84 P HA 0.235 nan 4.420 nan 0.000 0.274 84 P C -0.446 176.779 177.300 -0.125 0.000 1.504 84 P CA 0.721 63.415 63.100 -0.677 0.000 1.011 84 P CB 0.188 31.469 31.700 -0.697 0.000 1.366 93 E N 2.190 122.412 120.200 0.038 0.000 2.338 93 E HA 0.231 4.596 4.350 0.025 0.000 0.272 93 E C -0.196 176.344 176.600 -0.101 0.000 1.029 93 E CA -0.245 56.127 56.400 -0.046 0.000 0.872 93 E CB 0.857 30.415 29.700 -0.237 0.000 1.015 93 E HN 0.395 nan 8.360 nan 0.000 0.417 94 H N 2.792 121.757 119.070 -0.175 0.000 2.552 94 H HA 0.183 4.753 4.556 0.023 0.000 0.311 94 H C -0.768 174.431 175.328 -0.215 0.000 1.071 94 H CA -0.417 55.572 56.048 -0.099 0.000 1.307 94 H CB 0.444 30.189 29.762 -0.029 0.000 1.416 94 H HN 0.347 nan 8.280 nan 0.000 0.464 95 F N 4.447 124.446 119.950 0.082 0.000 2.420 95 F HA 0.229 4.768 4.527 0.020 0.000 0.342 95 F C -1.539 174.234 175.800 -0.046 0.000 1.113 95 F CA -2.206 55.802 58.000 0.013 0.000 1.059 95 F CB 0.996 39.965 39.000 -0.051 0.000 1.128 95 F HN 0.404 nan 8.300 nan 0.000 0.475 96 P HA 0.076 nan 4.420 nan 0.000 0.271 96 P C 0.463 177.737 177.300 -0.043 0.000 1.220 96 P CA -0.065 63.015 63.100 -0.033 0.000 0.768 96 P CB 1.234 32.853 31.700 -0.135 0.000 0.848 97 S N 1.996 117.687 115.700 -0.015 0.000 2.382 97 S HA -0.191 4.294 4.470 0.025 0.000 0.228 97 S C 1.865 176.439 174.600 -0.044 0.000 1.027 97 S CA 1.378 59.567 58.200 -0.019 0.000 0.991 97 S CB -1.231 61.966 63.200 -0.004 0.000 0.823 97 S HN 0.587 nan 8.310 nan 0.000 0.469 98 S N 2.239 117.905 115.700 -0.058 0.000 2.368 98 S HA 0.024 4.509 4.470 0.025 0.000 0.225 98 S C 1.859 176.384 174.600 -0.126 0.000 1.030 98 S CA 1.016 59.173 58.200 -0.071 0.000 0.999 98 S CB -0.864 62.302 63.200 -0.057 0.000 0.844 98 S HN 0.448 nan 8.310 nan 0.000 0.459 99 L N 1.017 122.124 121.223 -0.193 0.000 2.109 99 L HA 0.013 4.368 4.340 0.025 0.000 0.207 99 L C 2.576 179.285 176.870 -0.267 0.000 1.086 99 L CA 0.733 55.372 54.840 -0.335 0.000 0.760 99 L CB -0.297 41.468 42.059 -0.490 0.000 0.910 99 L HN 0.210 nan 8.230 nan 0.000 0.437 100 V N -1.116 118.722 119.914 -0.128 0.000 2.332 100 V HA -0.315 3.820 4.120 0.025 0.000 0.248 100 V C 2.511 178.618 176.094 0.023 0.000 1.055 100 V CA 2.115 64.426 62.300 0.018 0.000 1.038 100 V CB -0.513 31.317 31.823 0.012 0.000 0.651 100 V HN 0.429 nan 8.190 nan 0.000 0.450 101 S N -0.823 114.856 115.700 -0.035 0.000 2.368 101 S HA -0.256 4.228 4.470 0.025 0.000 0.224 101 S C 1.985 176.543 174.600 -0.070 0.000 1.029 101 S CA 1.500 59.679 58.200 -0.035 0.000 0.988 101 S CB -0.309 62.873 63.200 -0.031 0.000 0.838 101 S HN 0.657 nan 8.310 nan 0.000 0.462 102 Q N -0.021 119.710 119.800 -0.115 0.000 2.084 102 Q HA -0.120 4.235 4.340 0.025 0.000 0.202 102 Q C 2.444 178.360 176.000 -0.139 0.000 0.978 102 Q CA 1.559 57.292 55.803 -0.118 0.000 0.844 102 Q CB -0.405 28.232 28.738 -0.169 0.000 0.898 102 Q HN 0.541 nan 8.270 nan 0.000 0.426 103 C N 0.451 119.604 119.300 -0.244 0.000 2.440 103 C HA -0.123 4.352 4.460 0.025 0.000 0.278 103 C C 2.525 177.263 174.990 -0.420 0.000 1.295 103 C CA 0.569 59.387 59.018 -0.334 0.000 1.738 103 C CB -0.762 26.703 27.740 -0.459 0.000 1.987 103 C HN 0.538 nan 8.230 nan 0.000 0.492 104 Q N 0.892 120.505 119.800 -0.312 0.000 2.096 104 Q HA -0.175 4.180 4.340 0.025 0.000 0.204 104 Q C 1.936 177.863 176.000 -0.121 0.000 0.982 104 Q CA 1.506 57.190 55.803 -0.198 0.000 0.850 104 Q CB -0.167 28.550 28.738 -0.035 0.000 0.901 104 Q HN 0.680 nan 8.270 nan 0.000 0.422 105 N N -0.290 118.359 118.700 -0.084 0.000 2.142 105 N HA -0.115 4.639 4.740 0.025 0.000 0.186 105 N C 1.801 177.293 175.510 -0.030 0.000 1.023 105 N CA 1.033 54.058 53.050 -0.043 0.000 0.852 105 N CB -0.376 38.096 38.487 -0.024 0.000 0.998 105 N HN 0.051 nan 8.380 nan 0.000 0.424 106 V N 1.606 121.505 119.914 -0.025 0.000 2.358 106 V HA -0.128 4.007 4.120 0.025 0.000 0.246 106 V C 2.333 178.446 176.094 0.031 0.000 1.047 106 V CA 1.098 63.418 62.300 0.033 0.000 1.035 106 V CB -0.525 31.343 31.823 0.076 0.000 0.658 106 V HN 0.209 nan 8.190 nan 0.000 0.452 107 L N 0.142 121.338 121.223 -0.046 0.000 2.083 107 L HA -0.132 4.223 4.340 0.025 0.000 0.209 107 L C 2.724 179.562 176.870 -0.053 0.000 1.083 107 L CA 1.418 56.217 54.840 -0.068 0.000 0.752 107 L CB -0.797 41.165 42.059 -0.162 0.000 0.899 107 L HN 0.350 nan 8.230 nan 0.000 0.433 108 A N 0.512 123.304 122.820 -0.047 0.000 1.940 108 A HA -0.258 4.077 4.320 0.025 0.000 0.219 108 A C 2.293 179.862 177.584 -0.026 0.000 1.176 108 A CA 1.885 53.903 52.037 -0.032 0.000 0.631 108 A CB -0.531 18.453 19.000 -0.026 0.000 0.814 108 A HN 0.651 nan 8.150 nan 0.000 0.446 109 Q N -0.708 119.083 119.800 -0.016 0.000 2.245 109 Q HA -0.004 4.350 4.340 0.025 0.000 0.201 109 Q C 1.697 177.683 176.000 -0.024 0.000 0.955 109 Q CA 1.364 57.160 55.803 -0.012 0.000 0.870 109 Q CB -0.520 28.220 28.738 0.002 0.000 0.945 109 Q HN 0.301 nan 8.270 nan 0.000 0.461 110 V N 1.874 121.769 119.914 -0.032 0.000 2.255 110 V HA -0.291 3.844 4.120 0.025 0.000 0.247 110 V C 2.453 178.497 176.094 -0.083 0.000 1.051 110 V CA 2.289 64.539 62.300 -0.083 0.000 1.018 110 V CB -0.634 31.110 31.823 -0.132 0.000 0.641 110 V HN 0.344 nan 8.190 nan 0.000 0.445 111 K N 0.580 120.941 120.400 -0.065 0.000 2.063 111 K HA -0.144 4.190 4.320 0.025 0.000 0.208 111 K C 2.290 178.863 176.600 -0.045 0.000 1.048 111 K CA 2.081 58.335 56.287 -0.055 0.000 0.928 111 K CB -0.683 31.791 32.500 -0.042 0.000 0.713 111 K HN 0.395 nan 8.250 nan 0.000 0.442 112 S N 0.774 116.452 115.700 -0.037 0.000 2.382 112 S HA -0.086 4.399 4.470 0.025 0.000 0.228 112 S C 1.564 176.144 174.600 -0.033 0.000 1.027 112 S CA 1.165 59.347 58.200 -0.030 0.000 0.991 112 S CB -0.298 62.889 63.200 -0.023 0.000 0.823 112 S HN 0.344 nan 8.310 nan 0.000 0.469 113 E N 1.271 121.446 120.200 -0.041 0.000 2.106 113 E HA -0.012 4.353 4.350 0.025 0.000 0.192 113 E C 2.018 178.587 176.600 -0.052 0.000 0.984 113 E CA 0.633 57.006 56.400 -0.045 0.000 0.806 113 E CB -0.376 29.292 29.700 -0.053 0.000 0.750 113 E HN 0.475 nan 8.360 nan 0.000 0.458 114 L N 0.886 122.072 121.223 -0.061 0.000 2.156 114 L HA -0.099 4.256 4.340 0.025 0.000 0.208 114 L C 2.272 179.116 176.870 -0.044 0.000 1.095 114 L CA 0.772 55.576 54.840 -0.061 0.000 0.770 114 L CB -0.220 41.794 42.059 -0.075 0.000 0.914 114 L HN -0.026 nan 8.230 nan 0.000 0.439 115 E N 0.629 120.806 120.200 -0.038 0.000 2.204 115 E HA -0.185 4.180 4.350 0.025 0.000 0.194 115 E C 1.997 178.583 176.600 -0.024 0.000 0.989 115 E CA 0.965 57.348 56.400 -0.028 0.000 0.824 115 E CB 0.018 29.703 29.700 -0.025 0.000 0.756 115 E HN 0.456 nan 8.360 nan 0.000 0.477 116 K N 0.400 120.785 120.400 -0.025 0.000 2.365 116 K HA -0.014 4.321 4.320 0.025 0.000 0.199 116 K C 1.926 178.514 176.600 -0.020 0.000 1.045 116 K CA 0.760 57.035 56.287 -0.021 0.000 0.962 116 K CB 0.071 32.559 32.500 -0.021 0.000 0.759 116 K HN 0.222 nan 8.250 nan 0.000 0.469 117 I N -3.653 116.904 120.570 -0.023 0.000 4.147 117 I HA 0.174 4.359 4.170 0.025 0.000 0.329 117 I C 1.493 177.600 176.117 -0.017 0.000 1.424 117 I CA -0.328 60.960 61.300 -0.019 0.000 1.127 117 I CB 0.385 38.372 38.000 -0.022 0.000 1.128 117 I HN -0.194 nan 8.210 nan 0.000 0.417 118 K N 1.759 122.148 120.400 -0.018 0.000 2.097 118 K HA -0.083 4.252 4.320 0.025 0.000 0.206 118 K C 1.482 178.075 176.600 -0.011 0.000 1.049 118 K CA 1.449 57.727 56.287 -0.016 0.000 0.933 118 K CB 0.198 32.687 32.500 -0.018 0.000 0.717 118 K HN 0.356 nan 8.250 nan 0.000 0.442 119 E N 0.542 120.736 120.200 -0.010 0.000 2.489 119 E HA 0.013 4.378 4.350 0.025 0.000 0.193 119 E C -0.136 176.459 176.600 -0.007 0.000 1.057 119 E CA 0.474 56.869 56.400 -0.008 0.000 0.866 119 E CB 0.451 30.146 29.700 -0.008 0.000 0.916 119 E HN 0.440 nan 8.360 nan 0.000 0.500 120 E N 0.000 120.196 120.200 -0.007 0.000 2.725 120 E HA 0.000 4.365 4.350 0.025 0.000 0.291 120 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 120 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440