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 1g1o_1_C DATA FIRST_RESID 12 DATA SEQUENCE LMVKVLDAVR GSPAINVAVH VFRKAADDTW EPFASGKTSE SSDSHGLTTE DATA SEQUENCE EEFVEGIYKV EIDTKSYWKA LGISPFHEHA EVVFTANDSG PRRYTIAALL DATA SEQUENCE SPYSYSTTAV VTNP 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.897 176.870 0.045 0.000 1.165 12 L CA 0.000 54.886 54.840 0.076 0.000 0.813 12 L CB 0.000 42.089 42.059 0.050 0.000 0.961 13 M N 4.857 124.478 119.600 0.035 0.000 2.528 13 M HA 0.793 5.273 4.480 0.000 0.000 0.321 13 M C -1.102 175.193 176.300 -0.008 0.000 1.153 13 M CA -1.049 54.257 55.300 0.010 0.000 0.951 13 M CB 2.357 34.960 32.600 0.005 0.000 1.705 13 M HN 0.319 nan 8.290 nan 0.000 0.451 14 V N 2.780 122.684 119.914 -0.018 0.000 2.445 14 V HA 0.356 4.476 4.120 0.000 0.000 0.283 14 V C -0.573 175.496 176.094 -0.041 0.000 1.014 14 V CA -0.913 61.368 62.300 -0.032 0.000 0.852 14 V CB 1.433 33.237 31.823 -0.032 0.000 1.021 14 V HN 0.765 nan 8.190 nan 0.000 0.435 15 K N 3.264 123.639 120.400 -0.042 0.000 2.183 15 K HA 0.766 5.086 4.320 0.000 0.000 0.274 15 K C -1.016 175.548 176.600 -0.060 0.000 1.009 15 K CA -0.578 55.681 56.287 -0.046 0.000 0.888 15 K CB 2.341 34.822 32.500 -0.032 0.000 1.078 15 K HN 0.448 nan 8.250 nan 0.000 0.459 16 V N 5.120 124.983 119.914 -0.084 0.000 2.531 16 V HA 0.391 4.511 4.120 0.000 0.000 0.301 16 V C -0.396 175.628 176.094 -0.115 0.000 1.034 16 V CA -0.904 61.324 62.300 -0.119 0.000 0.865 16 V CB 1.471 33.175 31.823 -0.198 0.000 0.995 16 V HN 0.620 nan 8.190 nan 0.000 0.424 17 L N 3.393 124.571 121.223 -0.074 0.000 2.334 17 L HA 0.615 4.955 4.340 0.000 0.000 0.273 17 L C -0.443 176.418 176.870 -0.017 0.000 1.013 17 L CA -0.543 54.276 54.840 -0.035 0.000 0.816 17 L CB 2.023 44.089 42.059 0.011 0.000 1.278 17 L HN 0.581 nan 8.230 nan 0.000 0.431 18 D N 1.655 122.069 120.400 0.023 0.000 2.373 18 D HA 0.308 4.948 4.640 0.000 0.000 0.227 18 D C 0.442 176.869 176.300 0.212 0.000 1.091 18 D CA -0.298 53.784 54.000 0.136 0.000 0.840 18 D CB 2.165 43.060 40.800 0.158 0.000 1.060 18 D HN 0.616 nan 8.370 nan 0.000 0.502 19 A N 3.358 126.347 122.820 0.280 0.000 2.119 19 A HA 0.012 4.332 4.320 0.000 0.000 0.216 19 A C 1.917 179.626 177.584 0.208 0.000 1.152 19 A CA 0.496 52.659 52.037 0.210 0.000 0.708 19 A CB 0.141 19.254 19.000 0.187 0.000 0.805 19 A HN 0.491 nan 8.150 nan 0.000 0.460 20 V N -0.570 119.528 119.914 0.307 0.000 2.725 20 V HA -0.047 4.073 4.120 0.000 0.000 0.247 20 V C 2.231 178.443 176.094 0.198 0.000 1.058 20 V CA 1.502 63.943 62.300 0.235 0.000 1.080 20 V CB -0.567 31.424 31.823 0.281 0.000 0.713 20 V HN 0.505 nan 8.190 nan 0.000 0.465 21 R N -0.078 120.555 120.500 0.221 0.000 2.365 21 R HA 0.293 4.633 4.340 0.000 0.000 0.223 21 R C 1.450 177.818 176.300 0.114 0.000 0.899 21 R CA 0.595 56.788 56.100 0.154 0.000 1.059 21 R CB 0.552 30.948 30.300 0.160 0.000 1.086 21 R HN 0.501 nan 8.270 nan 0.000 0.522 22 G N 2.223 111.092 108.800 0.116 0.000 2.295 22 G HA2 -0.298 3.662 3.960 0.000 0.000 0.287 22 G HA3 -0.298 3.662 3.960 0.000 0.000 0.287 22 G C -0.107 174.833 174.900 0.067 0.000 1.055 22 G CA 0.706 45.856 45.100 0.082 0.000 0.922 22 G HN 0.452 nan 8.290 nan 0.000 0.503 23 S N -1.518 114.226 115.700 0.074 0.000 2.671 23 S HA 0.876 5.346 4.470 0.000 0.000 0.277 23 S C -3.082 171.542 174.600 0.040 0.000 1.165 23 S CA -1.203 57.029 58.200 0.053 0.000 0.822 23 S CB 3.051 66.286 63.200 0.058 0.000 1.150 23 S HN 0.271 nan 8.310 nan 0.000 0.479 24 P HA 0.311 nan 4.420 nan 0.000 0.271 24 P C -0.546 176.733 177.300 -0.034 0.000 1.216 24 P CA -0.006 63.085 63.100 -0.015 0.000 0.776 24 P CB 0.398 32.089 31.700 -0.016 0.000 0.881 25 A N 5.473 128.211 122.820 -0.137 0.000 2.473 25 A HA 0.276 4.596 4.320 0.000 0.000 0.282 25 A C 0.990 178.473 177.584 -0.169 0.000 1.163 25 A CA -0.477 51.369 52.037 -0.318 0.000 0.827 25 A CB -1.136 17.440 19.000 -0.706 0.000 1.098 25 A HN 0.534 nan 8.150 nan 0.000 0.515 26 I N 0.393 120.992 120.570 0.049 0.000 2.474 26 I HA 0.328 4.498 4.170 0.000 0.000 0.287 26 I C 0.699 176.879 176.117 0.105 0.000 1.048 26 I CA -0.597 60.745 61.300 0.070 0.000 1.383 26 I CB 0.494 38.544 38.000 0.082 0.000 1.412 26 I HN 0.721 nan 8.210 nan 0.000 0.531 27 N N 3.221 121.944 118.700 0.038 0.000 2.725 27 N HA -0.153 4.587 4.740 0.000 0.000 0.251 27 N C -1.031 174.510 175.510 0.050 0.000 1.031 27 N CA 0.529 53.602 53.050 0.038 0.000 0.720 27 N CB -0.839 37.675 38.487 0.045 0.000 0.930 27 N HN 0.533 nan 8.380 nan 0.000 0.543 28 V N 0.356 120.259 119.914 -0.017 0.000 2.465 28 V HA 0.685 4.805 4.120 0.000 0.000 0.279 28 V C 1.154 177.232 176.094 -0.027 0.000 1.045 28 V CA -0.475 61.787 62.300 -0.063 0.000 0.938 28 V CB 1.233 32.906 31.823 -0.251 0.000 0.986 28 V HN 0.495 nan 8.190 nan 0.000 0.467 29 A N 5.014 127.839 122.820 0.007 0.000 2.401 29 A HA 0.664 4.984 4.320 0.000 0.000 0.259 29 A C -0.386 177.243 177.584 0.075 0.000 1.103 29 A CA -0.236 51.839 52.037 0.063 0.000 0.789 29 A CB 0.441 19.492 19.000 0.085 0.000 1.035 29 A HN 0.815 nan 8.150 nan 0.000 0.491 30 V N 3.767 123.769 119.914 0.147 0.000 2.623 30 V HA 0.433 4.553 4.120 0.000 0.000 0.304 30 V C -0.917 175.315 176.094 0.231 0.000 1.054 30 V CA -0.604 61.778 62.300 0.136 0.000 0.882 30 V CB 1.482 33.319 31.823 0.024 0.000 1.002 30 V HN 1.012 nan 8.190 nan 0.000 0.424 31 H N 1.647 120.698 119.070 -0.030 0.000 2.731 31 H HA 0.887 5.443 4.556 0.000 0.000 0.368 31 H C -0.611 174.696 175.328 -0.035 0.000 1.168 31 H CA -0.677 55.338 56.048 -0.054 0.000 1.181 31 H CB 2.251 32.000 29.762 -0.022 0.000 1.743 31 H HN 0.472 nan 8.280 nan 0.000 0.547 32 V N 1.679 121.559 119.914 -0.056 0.000 2.962 32 V HA 0.507 4.627 4.120 0.000 0.000 0.313 32 V C -1.197 174.790 176.094 -0.178 0.000 1.099 32 V CA -0.789 61.533 62.300 0.036 0.000 0.971 32 V CB 1.927 33.853 31.823 0.172 0.000 1.028 32 V HN 0.556 nan 8.190 nan 0.000 0.430 33 F N 1.585 121.658 119.950 0.205 0.000 2.588 33 F HA 0.556 5.083 4.527 0.000 0.000 0.318 33 F C -0.071 176.035 175.800 0.509 0.000 1.155 33 F CA -0.528 57.667 58.000 0.325 0.000 0.967 33 F CB 1.861 40.986 39.000 0.207 0.000 1.236 33 F HN 0.265 nan 8.300 nan 0.000 0.455 34 R N 3.138 123.969 120.500 0.553 0.000 2.312 34 R HA 0.356 4.696 4.340 0.000 0.000 0.311 34 R C -0.370 175.943 176.300 0.022 0.000 1.004 34 R CA -0.749 55.447 56.100 0.159 0.000 0.902 34 R CB 1.383 31.743 30.300 0.100 0.000 1.073 34 R HN 0.754 nan 8.270 nan 0.000 0.457 35 K N 2.173 122.298 120.400 -0.458 0.000 2.401 35 K HA 0.183 4.503 4.320 0.000 0.000 0.278 35 K C -0.729 175.598 176.600 -0.455 0.000 1.018 35 K CA -0.046 55.729 56.287 -0.853 0.000 0.981 35 K CB 0.896 32.732 32.500 -1.106 0.000 0.933 35 K HN 0.650 nan 8.250 nan 0.000 0.477 36 A N 2.814 125.394 122.820 -0.400 0.000 2.281 36 A HA 0.534 4.854 4.320 0.000 0.000 0.329 36 A C 0.728 178.180 177.584 -0.219 0.000 1.122 36 A CA -0.065 51.838 52.037 -0.224 0.000 0.850 36 A CB 1.087 20.007 19.000 -0.133 0.000 1.207 36 A HN 0.888 nan 8.150 nan 0.000 0.495 37 A N -0.417 122.316 122.820 -0.146 0.000 2.272 37 A HA -0.053 4.267 4.320 0.000 0.000 0.213 37 A C 1.098 178.614 177.584 -0.113 0.000 1.183 37 A CA 1.925 53.889 52.037 -0.122 0.000 0.719 37 A CB -0.294 18.656 19.000 -0.083 0.000 0.771 37 A HN 0.712 nan 8.150 nan 0.000 0.484 38 D N -0.419 119.906 120.400 -0.124 0.000 2.462 38 D HA 0.095 4.735 4.640 0.000 0.000 0.221 38 D C -0.403 175.817 176.300 -0.133 0.000 1.173 38 D CA 0.138 54.077 54.000 -0.101 0.000 0.831 38 D CB -0.193 40.564 40.800 -0.071 0.000 1.001 38 D HN 0.270 nan 8.370 nan 0.000 0.499 39 D N 0.310 120.590 120.400 -0.200 0.000 3.077 39 D HA -0.173 4.467 4.640 0.000 0.000 0.217 39 D C 0.444 176.551 176.300 -0.321 0.000 1.162 39 D CA 1.435 55.283 54.000 -0.254 0.000 0.943 39 D CB -1.834 38.880 40.800 -0.145 0.000 1.122 39 D HN 0.481 nan 8.370 nan 0.000 0.413 40 T N -3.790 110.580 114.554 -0.307 0.000 2.937 40 T HA 0.622 4.972 4.350 0.000 0.000 0.283 40 T C 0.033 174.472 174.700 -0.436 0.000 1.012 40 T CA -0.853 61.105 62.100 -0.237 0.000 0.997 40 T CB 1.582 70.418 68.868 -0.054 0.000 1.136 40 T HN 0.101 nan 8.240 nan 0.000 0.551 41 W N 0.057 121.341 121.300 -0.027 0.000 2.578 41 W HA 0.657 5.317 4.660 0.000 0.000 0.346 41 W C 0.241 176.860 176.519 0.167 0.000 1.075 41 W CA -0.713 56.657 57.345 0.043 0.000 1.233 41 W CB 1.034 30.466 29.460 -0.047 0.000 1.358 41 W HN 0.886 nan 8.180 nan 0.000 0.574 42 E N 2.583 123.072 120.200 0.483 0.000 2.256 42 E HA 0.421 4.771 4.350 0.000 0.000 0.268 42 E C -2.545 174.306 176.600 0.419 0.000 0.877 42 E CA -2.478 54.148 56.400 0.376 0.000 0.757 42 E CB 2.045 31.857 29.700 0.187 0.000 1.183 42 E HN -0.046 nan 8.360 nan 0.000 0.418 43 P HA -0.014 nan 4.420 nan 0.000 0.267 43 P C -0.970 176.355 177.300 0.042 0.000 1.201 43 P CA 0.414 63.430 63.100 -0.140 0.000 0.775 43 P CB 0.331 31.941 31.700 -0.150 0.000 0.854 44 F N 2.057 121.897 119.950 -0.184 0.000 2.212 44 F HA 0.581 5.108 4.527 0.000 0.000 0.262 44 F C -0.033 175.701 175.800 -0.109 0.000 0.906 44 F CA 0.568 58.532 58.000 -0.060 0.000 1.127 44 F CB 0.088 39.127 39.000 0.064 0.000 1.178 44 F HN 0.367 nan 8.300 nan 0.000 0.779 45 A N -0.310 122.460 122.820 -0.083 0.000 2.567 45 A HA 0.836 5.156 4.320 0.000 0.000 0.289 45 A C -0.944 176.512 177.584 -0.212 0.000 1.177 45 A CA -0.032 51.891 52.037 -0.190 0.000 0.694 45 A CB 1.134 20.088 19.000 -0.077 0.000 1.292 45 A HN 0.197 nan 8.150 nan 0.000 0.425 46 S N -2.203 113.359 115.700 -0.230 0.000 2.757 46 S HA 0.949 5.419 4.470 0.000 0.000 0.285 46 S C -0.104 174.374 174.600 -0.203 0.000 1.196 46 S CA 0.159 58.165 58.200 -0.324 0.000 0.856 46 S CB 1.447 64.340 63.200 -0.512 0.000 1.212 46 S HN 2.654 nan 8.310 nan 0.000 0.516 47 G N 0.433 109.112 108.800 -0.202 0.000 2.346 47 G HA2 0.315 4.275 3.960 0.000 0.000 0.294 47 G HA3 0.315 4.275 3.960 0.000 0.000 0.294 47 G C -2.400 172.468 174.900 -0.054 0.000 1.294 47 G CA -0.843 44.195 45.100 -0.104 0.000 0.962 47 G HN 0.609 nan 8.290 nan 0.000 0.508 48 K N -0.698 119.683 120.400 -0.032 0.000 2.509 48 K HA 0.657 4.977 4.320 0.000 0.000 0.266 48 K C -0.226 176.359 176.600 -0.025 0.000 0.987 48 K CA -0.434 55.844 56.287 -0.014 0.000 0.868 48 K CB 2.042 34.543 32.500 0.000 0.000 1.421 48 K HN 0.925 nan 8.250 nan 0.000 0.444 49 T N -0.932 113.602 114.554 -0.033 0.000 2.769 49 T HA 0.326 4.676 4.350 0.000 0.000 0.293 49 T C 0.235 174.919 174.700 -0.027 0.000 0.931 49 T CA -0.532 61.542 62.100 -0.043 0.000 1.139 49 T CB 0.209 69.031 68.868 -0.076 0.000 0.881 49 T HN 0.610 nan 8.240 nan 0.000 0.532 50 S N 1.820 117.506 115.700 -0.023 0.000 2.451 50 S HA 0.710 5.180 4.470 0.000 0.000 0.301 50 S C 0.143 174.734 174.600 -0.014 0.000 1.116 50 S CA -0.636 57.554 58.200 -0.015 0.000 1.093 50 S CB 0.630 63.821 63.200 -0.016 0.000 1.017 50 S HN 1.219 nan 8.310 nan 0.000 0.482 51 E N 0.010 120.205 120.200 -0.008 0.000 2.179 51 E HA 0.801 5.151 4.350 0.000 0.000 0.275 51 E C -0.285 176.313 176.600 -0.004 0.000 0.945 51 E CA -0.546 55.850 56.400 -0.006 0.000 0.792 51 E CB 1.014 30.714 29.700 -0.000 0.000 1.125 51 E HN 1.910 nan 8.360 nan 0.000 0.397 52 S N 0.294 115.991 115.700 -0.004 0.000 2.325 52 S HA 0.740 5.211 4.470 0.000 0.000 0.228 52 S C 0.928 175.526 174.600 -0.003 0.000 0.942 52 S CA 0.606 58.804 58.200 -0.003 0.000 1.070 52 S CB -0.537 62.660 63.200 -0.005 0.000 1.232 52 S HN 2.293 nan 8.310 nan 0.000 0.405 53 S N 0.940 116.640 115.700 -0.001 0.000 4.151 53 S HA -0.098 4.372 4.470 0.000 0.000 0.603 53 S C 1.477 176.076 174.600 -0.001 0.000 1.878 53 S CA 2.484 60.684 58.200 -0.000 0.000 4.246 53 S CB -1.733 61.466 63.200 -0.001 0.000 0.211 53 S HN 2.244 nan 8.310 nan 0.000 0.469 54 D N 0.764 121.162 120.400 -0.003 0.000 2.349 54 D HA 0.660 5.300 4.640 0.000 0.000 0.214 54 D C 0.922 177.219 176.300 -0.007 0.000 1.063 54 D CA 1.582 55.580 54.000 -0.004 0.000 0.847 54 D CB -0.438 40.360 40.800 -0.003 0.000 0.933 54 D HN 1.852 nan 8.370 nan 0.000 0.513 55 S N -0.206 115.490 115.700 -0.007 0.000 2.464 55 S HA 0.542 5.013 4.470 0.000 0.000 0.313 55 S C 0.362 174.954 174.600 -0.013 0.000 1.078 55 S CA 0.235 58.428 58.200 -0.010 0.000 1.096 55 S CB -0.895 62.300 63.200 -0.010 0.000 1.032 55 S HN 0.970 nan 8.310 nan 0.000 0.498 56 H N 1.271 120.331 119.070 -0.017 0.000 2.500 56 H HA 0.718 5.274 4.556 0.000 0.000 0.243 56 H C 0.532 175.840 175.328 -0.034 0.000 1.318 56 H CA -0.258 55.776 56.048 -0.023 0.000 1.077 56 H CB 0.430 30.180 29.762 -0.020 0.000 1.748 56 H HN 1.147 nan 8.280 nan 0.000 0.556 57 G N -1.374 107.406 108.800 -0.032 0.000 2.619 57 G HA2 0.668 4.628 3.960 0.000 0.000 0.305 57 G HA3 0.668 4.628 3.960 0.000 0.000 0.305 57 G C -1.118 173.763 174.900 -0.033 0.000 1.330 57 G CA 0.079 45.156 45.100 -0.039 0.000 0.789 57 G HN 1.235 nan 8.290 nan 0.000 0.487 58 L N -0.110 121.094 121.223 -0.032 0.000 2.294 58 L HA 0.982 5.322 4.340 0.000 0.000 0.283 58 L C 0.713 177.573 176.870 -0.018 0.000 1.015 58 L CA -0.047 54.778 54.840 -0.026 0.000 0.831 58 L CB 0.366 42.408 42.059 -0.029 0.000 1.217 58 L HN 1.602 nan 8.230 nan 0.000 0.420 59 T N 1.667 116.212 114.554 -0.016 0.000 2.781 59 T HA 0.722 5.072 4.350 0.000 0.000 0.305 59 T C 0.585 175.279 174.700 -0.009 0.000 1.001 59 T CA 0.144 62.239 62.100 -0.008 0.000 0.950 59 T CB -0.209 68.655 68.868 -0.007 0.000 0.955 59 T HN 1.600 nan 8.240 nan 0.000 0.471 60 T N 0.790 115.344 114.554 -0.001 0.000 2.882 60 T HA 0.666 5.016 4.350 0.000 0.000 0.287 60 T C 1.125 175.826 174.700 0.002 0.000 1.014 60 T CA 0.381 62.478 62.100 -0.005 0.000 1.049 60 T CB 0.188 69.064 68.868 0.014 0.000 1.001 60 T HN 0.688 nan 8.240 nan 0.000 0.525 61 E N 0.156 120.348 120.200 -0.014 0.000 2.330 61 E HA 0.468 4.818 4.350 0.000 0.000 0.200 61 E C 1.117 177.716 176.600 -0.002 0.000 0.922 61 E CA 0.806 57.200 56.400 -0.009 0.000 0.935 61 E CB -1.047 28.639 29.700 -0.023 0.000 0.917 61 E HN 1.180 nan 8.360 nan 0.000 0.491 62 E N 1.121 121.306 120.200 -0.024 0.000 2.820 62 E HA 0.393 4.743 4.350 0.000 0.000 0.251 62 E C 0.491 177.140 176.600 0.082 0.000 0.944 62 E CA 0.453 56.836 56.400 -0.028 0.000 0.955 62 E CB -1.547 28.045 29.700 -0.179 0.000 0.904 62 E HN 1.021 nan 8.360 nan 0.000 0.513 63 E N -0.546 119.701 120.200 0.079 0.000 2.461 63 E HA 0.477 4.827 4.350 0.000 0.000 0.263 63 E C 0.145 176.858 176.600 0.187 0.000 1.143 63 E CA 0.307 56.771 56.400 0.107 0.000 0.994 63 E CB 0.305 30.054 29.700 0.083 0.000 0.973 63 E HN 1.928 nan 8.360 nan 0.000 0.457 64 F N 1.209 121.230 119.950 0.118 0.000 2.359 64 F HA 0.548 5.075 4.527 0.000 0.000 0.370 64 F C 0.664 176.493 175.800 0.047 0.000 1.077 64 F CA -0.763 57.256 58.000 0.031 0.000 1.136 64 F CB -0.375 38.560 39.000 -0.108 0.000 1.387 64 F HN 0.997 nan 8.300 nan 0.000 0.468 65 V N 0.627 120.620 119.914 0.133 0.000 2.928 65 V HA 0.173 4.293 4.120 0.000 0.000 0.307 65 V C 0.512 176.707 176.094 0.169 0.000 1.105 65 V CA -0.397 61.991 62.300 0.148 0.000 1.223 65 V CB 0.979 32.902 31.823 0.166 0.000 0.930 65 V HN 1.039 nan 8.190 nan 0.000 0.499 66 E N 2.544 122.805 120.200 0.102 0.000 2.415 66 E HA 0.490 4.840 4.350 0.000 0.000 0.262 66 E C 0.180 176.780 176.600 -0.000 0.000 1.038 66 E CA 0.455 56.902 56.400 0.078 0.000 0.921 66 E CB 0.473 30.198 29.700 0.041 0.000 0.950 66 E HN 1.534 nan 8.360 nan 0.000 0.438 67 G N 2.695 111.440 108.800 -0.092 0.000 2.352 67 G HA2 0.091 4.051 3.960 0.000 0.000 0.305 67 G HA3 0.091 4.051 3.960 0.000 0.000 0.305 67 G C -0.995 173.518 174.900 -0.645 0.000 1.537 67 G CA -0.881 43.976 45.100 -0.405 0.000 0.959 67 G HN 0.557 nan 8.290 nan 0.000 0.668 68 I N 1.660 121.887 120.570 -0.573 0.000 2.421 68 I HA 0.267 4.437 4.170 0.000 0.000 0.291 68 I C -0.120 175.702 176.117 -0.491 0.000 1.089 68 I CA -0.099 60.951 61.300 -0.418 0.000 1.354 68 I CB -0.008 37.834 38.000 -0.263 0.000 1.413 68 I HN 0.372 nan 8.210 nan 0.000 0.513 69 Y N 5.533 125.705 120.300 -0.212 0.000 2.568 69 Y HA 0.545 5.095 4.550 0.000 0.000 0.327 69 Y C 0.206 176.115 175.900 0.015 0.000 1.163 69 Y CA -0.862 57.180 58.100 -0.097 0.000 1.219 69 Y CB 1.335 39.436 38.460 -0.599 0.000 1.308 69 Y HN 0.379 nan 8.280 nan 0.000 0.503 70 K N 0.993 121.459 120.400 0.111 0.000 2.601 70 K HA 0.598 4.918 4.320 0.000 0.000 0.249 70 K C -2.280 174.318 176.600 -0.003 0.000 0.966 70 K CA -0.444 55.712 56.287 -0.219 0.000 0.827 70 K CB 1.365 33.193 32.500 -1.120 0.000 1.178 70 K HN 0.497 nan 8.250 nan 0.000 0.437 71 V N 4.104 124.042 119.914 0.040 0.000 2.347 71 V HA 0.304 4.425 4.120 0.000 0.000 0.280 71 V C -0.382 175.690 176.094 -0.037 0.000 1.021 71 V CA -0.635 61.699 62.300 0.056 0.000 0.847 71 V CB 1.325 33.205 31.823 0.094 0.000 0.990 71 V HN 0.773 nan 8.190 nan 0.000 0.444 72 E N 4.723 124.901 120.200 -0.037 0.000 2.179 72 E HA 0.607 4.957 4.350 0.000 0.000 0.275 72 E C -1.057 175.487 176.600 -0.094 0.000 0.945 72 E CA -0.591 55.715 56.400 -0.157 0.000 0.792 72 E CB 2.459 32.009 29.700 -0.249 0.000 1.125 72 E HN 0.543 nan 8.360 nan 0.000 0.397 73 I N 2.321 122.811 120.570 -0.133 0.000 2.410 73 I HA 0.085 4.255 4.170 0.000 0.000 0.286 73 I C -0.397 175.671 176.117 -0.082 0.000 1.009 73 I CA -0.739 60.497 61.300 -0.107 0.000 1.111 73 I CB 1.543 39.451 38.000 -0.154 0.000 1.262 73 I HN 0.401 nan 8.210 nan 0.000 0.443 74 D N 4.935 125.302 120.400 -0.055 0.000 2.541 74 D HA -0.014 4.626 4.640 0.000 0.000 0.231 74 D C 1.542 177.838 176.300 -0.007 0.000 1.163 74 D CA 0.118 54.109 54.000 -0.015 0.000 1.077 74 D CB 0.543 41.329 40.800 -0.023 0.000 1.110 74 D HN 0.667 nan 8.370 nan 0.000 0.499 75 T N -0.073 114.483 114.554 0.004 0.000 2.821 75 T HA -0.183 4.167 4.350 0.000 0.000 0.267 75 T C 1.840 176.637 174.700 0.161 0.000 1.046 75 T CA 0.884 62.998 62.100 0.023 0.000 1.139 75 T CB -0.017 68.923 68.868 0.119 0.000 0.871 75 T HN 0.292 nan 8.240 nan 0.000 0.454 76 K N 1.141 121.644 120.400 0.171 0.000 2.020 76 K HA -0.133 4.187 4.320 0.000 0.000 0.212 76 K C 2.614 179.303 176.600 0.149 0.000 1.050 76 K CA 1.781 58.176 56.287 0.180 0.000 0.929 76 K CB -0.452 32.100 32.500 0.087 0.000 0.714 76 K HN 0.331 nan 8.250 nan 0.000 0.443 77 S N -0.125 115.628 115.700 0.089 0.000 2.383 77 S HA -0.182 4.288 4.470 0.000 0.000 0.229 77 S C 1.612 176.242 174.600 0.050 0.000 1.030 77 S CA 1.353 59.589 58.200 0.061 0.000 1.002 77 S CB -0.499 62.725 63.200 0.039 0.000 0.829 77 S HN 0.422 nan 8.310 nan 0.000 0.467 78 Y N 0.712 120.947 120.300 -0.109 0.000 2.128 78 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 78 Y C 1.874 177.656 175.900 -0.197 0.000 1.154 78 Y CA 1.451 59.406 58.100 -0.241 0.000 1.149 78 Y CB -0.490 37.691 38.460 -0.465 0.000 0.976 78 Y HN 0.311 nan 8.280 nan 0.000 0.505 79 W N 0.481 121.823 121.300 0.070 0.000 2.418 79 W HA -0.083 4.577 4.660 0.000 0.000 0.292 79 W C 2.433 178.923 176.519 -0.048 0.000 1.213 79 W CA 0.848 58.192 57.345 -0.002 0.000 1.283 79 W CB -0.162 29.358 29.460 0.098 0.000 1.119 79 W HN -0.140 nan 8.180 nan 0.000 0.542 80 K N 0.382 120.900 120.400 0.197 0.000 2.044 80 K HA -0.203 4.117 4.320 0.000 0.000 0.210 80 K C 2.203 178.828 176.600 0.042 0.000 1.049 80 K CA 1.631 57.980 56.287 0.103 0.000 0.927 80 K CB -0.615 31.926 32.500 0.069 0.000 0.713 80 K HN 0.116 nan 8.250 nan 0.000 0.443 81 A N 0.998 123.806 122.820 -0.019 0.000 2.076 81 A HA -0.099 4.221 4.320 0.000 0.000 0.220 81 A C 1.631 179.174 177.584 -0.069 0.000 1.160 81 A CA 1.127 53.125 52.037 -0.064 0.000 0.653 81 A CB -0.344 18.580 19.000 -0.126 0.000 0.801 81 A HN 0.207 nan 8.150 nan 0.000 0.455 82 L N -0.585 120.606 121.223 -0.052 0.000 2.783 82 L HA 0.237 4.577 4.340 0.000 0.000 0.236 82 L C 1.411 178.320 176.870 0.066 0.000 1.225 82 L CA 0.216 55.055 54.840 -0.000 0.000 1.026 82 L CB -0.497 41.589 42.059 0.044 0.000 1.314 82 L HN 0.517 nan 8.230 nan 0.000 0.489 83 G N 1.311 110.141 108.800 0.050 0.000 2.296 83 G HA2 -0.305 3.655 3.960 0.000 0.000 0.282 83 G HA3 -0.305 3.655 3.960 0.000 0.000 0.282 83 G C 0.079 175.021 174.900 0.071 0.000 1.014 83 G CA 0.437 45.569 45.100 0.052 0.000 0.812 83 G HN 0.430 nan 8.290 nan 0.000 0.508 84 I N -0.155 120.482 120.570 0.111 0.000 2.509 84 I HA 0.428 4.599 4.170 0.000 0.000 0.293 84 I C 0.260 176.440 176.117 0.105 0.000 1.020 84 I CA -0.787 60.571 61.300 0.098 0.000 1.088 84 I CB 2.264 40.317 38.000 0.087 0.000 1.267 84 I HN 0.061 nan 8.210 nan 0.000 0.430 85 S N 7.615 123.357 115.700 0.071 0.000 2.415 85 S HA 0.403 4.873 4.470 0.000 0.000 0.313 85 S C -1.977 172.627 174.600 0.007 0.000 1.067 85 S CA -1.358 56.877 58.200 0.059 0.000 1.099 85 S CB 0.144 63.380 63.200 0.060 0.000 0.991 85 S HN 0.372 nan 8.310 nan 0.000 0.491 86 P HA 0.149 nan 4.420 nan 0.000 0.274 86 P C 0.428 177.543 177.300 -0.309 0.000 1.246 86 P CA -0.541 62.448 63.100 -0.185 0.000 0.795 86 P CB 0.561 32.314 31.700 0.088 0.000 1.006 87 F N 0.744 120.233 119.950 -0.768 0.000 2.147 87 F HA 0.056 4.583 4.527 0.000 0.000 0.291 87 F C 1.033 176.545 175.800 -0.479 0.000 1.093 87 F CA 0.797 58.322 58.000 -0.790 0.000 1.263 87 F CB -0.829 37.468 39.000 -1.171 0.000 1.036 87 F HN 0.299 nan 8.300 nan 0.000 0.481 88 H N 0.714 119.700 119.070 -0.140 0.000 2.652 88 H HA 0.137 4.693 4.556 0.000 0.000 0.349 88 H C 1.206 176.435 175.328 -0.165 0.000 1.099 88 H CA 0.027 55.986 56.048 -0.149 0.000 1.417 88 H CB 0.599 30.446 29.762 0.142 0.000 1.457 88 H HN 0.090 nan 8.280 nan 0.000 0.568 89 E N 1.654 121.749 120.200 -0.175 0.000 2.208 89 E HA -0.055 4.295 4.350 0.000 0.000 0.193 89 E C 0.326 176.853 176.600 -0.121 0.000 0.988 89 E CA 0.989 57.261 56.400 -0.213 0.000 0.828 89 E CB 0.172 29.655 29.700 -0.360 0.000 0.763 89 E HN 0.830 nan 8.360 nan 0.000 0.478 90 H N -3.665 115.417 119.070 0.019 0.000 2.868 90 H HA 0.591 5.147 4.556 0.000 0.000 0.278 90 H C -1.551 173.664 175.328 -0.188 0.000 1.454 90 H CA -0.823 55.185 56.048 -0.067 0.000 1.145 90 H CB 0.763 30.471 29.762 -0.091 0.000 1.808 90 H HN -0.075 nan 8.280 nan 0.000 0.500 91 A N 1.293 124.055 122.820 -0.096 0.000 2.330 91 A HA 0.571 4.891 4.320 0.000 0.000 0.313 91 A C -0.654 176.786 177.584 -0.241 0.000 1.124 91 A CA -0.487 51.222 52.037 -0.546 0.000 0.774 91 A CB 1.469 19.813 19.000 -1.093 0.000 1.198 91 A HN 0.697 nan 8.150 nan 0.000 0.465 92 E N 0.433 120.566 120.200 -0.112 0.000 2.359 92 E HA 0.768 5.118 4.350 0.000 0.000 0.266 92 E C -1.290 175.307 176.600 -0.004 0.000 0.920 92 E CA -0.984 55.360 56.400 -0.093 0.000 0.788 92 E CB 1.960 31.580 29.700 -0.133 0.000 1.279 92 E HN 0.369 nan 8.360 nan 0.000 0.438 93 V N 1.325 121.245 119.914 0.010 0.000 2.577 93 V HA 0.318 4.438 4.120 0.000 0.000 0.294 93 V C -1.099 175.095 176.094 0.167 0.000 1.052 93 V CA -0.892 61.464 62.300 0.093 0.000 0.891 93 V CB 1.693 33.563 31.823 0.078 0.000 1.017 93 V HN 0.649 nan 8.190 nan 0.000 0.436 94 V N 6.836 126.847 119.914 0.162 0.000 2.333 94 V HA 0.616 4.736 4.120 0.000 0.000 0.274 94 V C -0.351 175.925 176.094 0.303 0.000 1.028 94 V CA -0.305 62.106 62.300 0.185 0.000 0.851 94 V CB 0.756 32.660 31.823 0.134 0.000 1.000 94 V HN 0.762 nan 8.190 nan 0.000 0.456 95 F N 1.906 121.918 119.950 0.105 0.000 2.603 95 F HA 0.774 5.301 4.527 0.000 0.000 0.317 95 F C -0.150 175.713 175.800 0.104 0.000 1.066 95 F CA -1.050 57.002 58.000 0.086 0.000 0.941 95 F CB 1.407 40.431 39.000 0.040 0.000 1.291 95 F HN 0.165 nan 8.300 nan 0.000 0.472 96 T N 2.139 116.751 114.554 0.096 0.000 2.749 96 T HA 0.534 4.884 4.350 0.000 0.000 0.295 96 T C 0.899 175.638 174.700 0.065 0.000 0.936 96 T CA 0.279 62.371 62.100 -0.013 0.000 1.060 96 T CB 1.365 70.262 68.868 0.049 0.000 0.904 96 T HN 0.883 nan 8.240 nan 0.000 0.500 97 A N 4.080 126.860 122.820 -0.068 0.000 1.874 97 A HA 0.128 4.448 4.320 0.000 0.000 0.214 97 A C 1.408 179.111 177.584 0.199 0.000 1.189 97 A CA 0.903 52.905 52.037 -0.059 0.000 0.615 97 A CB -0.096 18.747 19.000 -0.262 0.000 0.830 97 A HN 0.780 nan 8.150 nan 0.000 0.443 98 N N -1.015 117.791 118.700 0.178 0.000 2.475 98 N HA 0.092 4.832 4.740 0.000 0.000 0.272 98 N C -0.163 175.426 175.510 0.131 0.000 1.482 98 N CA -0.122 53.048 53.050 0.200 0.000 0.863 98 N CB 0.627 39.218 38.487 0.174 0.000 1.400 98 N HN 0.158 nan 8.380 nan 0.000 0.489 99 D N 0.050 120.520 120.400 0.117 0.000 2.411 99 D HA -0.001 4.639 4.640 0.000 0.000 0.226 99 D C -0.389 175.953 176.300 0.070 0.000 0.988 99 D CA 1.061 55.107 54.000 0.076 0.000 0.938 99 D CB 0.208 41.048 40.800 0.066 0.000 0.883 99 D HN 0.110 nan 8.370 nan 0.000 0.525 100 S N -0.579 115.172 115.700 0.084 0.000 2.612 100 S HA 0.516 4.986 4.470 0.000 0.000 0.203 100 S C 0.020 174.655 174.600 0.060 0.000 0.965 100 S CA -0.225 58.013 58.200 0.063 0.000 1.157 100 S CB 1.060 64.296 63.200 0.059 0.000 1.526 100 S HN 0.449 nan 8.310 nan 0.000 0.423 101 G N 2.426 111.263 108.800 0.061 0.000 2.712 101 G HA2 -0.067 3.893 3.960 0.000 0.000 0.683 101 G HA3 -0.067 3.893 3.960 0.000 0.000 0.683 101 G C -3.571 171.372 174.900 0.072 0.000 1.320 101 G CA -1.271 43.861 45.100 0.054 0.000 0.847 101 G HN 0.221 nan 8.290 nan 0.000 0.553 102 P HA 0.486 nan 4.420 nan 0.000 0.271 102 P C -0.115 177.218 177.300 0.055 0.000 1.216 102 P CA 0.123 63.269 63.100 0.077 0.000 0.771 102 P CB 0.593 32.327 31.700 0.056 0.000 0.864 103 R N 1.776 122.328 120.500 0.086 0.000 2.686 103 R HA 0.476 4.816 4.340 0.000 0.000 0.283 103 R C -0.286 175.929 176.300 -0.142 0.000 0.978 103 R CA -0.953 55.088 56.100 -0.098 0.000 0.897 103 R CB 2.497 32.661 30.300 -0.226 0.000 1.192 103 R HN 0.362 nan 8.270 nan 0.000 0.457 104 R N 3.061 123.414 120.500 -0.246 0.000 2.198 104 R HA 0.246 4.586 4.340 0.000 0.000 0.339 104 R C -1.202 174.935 176.300 -0.271 0.000 1.020 104 R CA -0.268 55.754 56.100 -0.130 0.000 0.864 104 R CB 0.458 30.713 30.300 -0.075 0.000 1.105 104 R HN 0.524 nan 8.270 nan 0.000 0.463 105 Y N 1.810 122.092 120.300 -0.029 0.000 2.361 105 Y HA 0.373 4.923 4.550 0.000 0.000 0.332 105 Y C 0.172 176.018 175.900 -0.090 0.000 1.101 105 Y CA -0.646 57.402 58.100 -0.086 0.000 1.137 105 Y CB 2.493 40.865 38.460 -0.146 0.000 1.207 105 Y HN 0.430 nan 8.280 nan 0.000 0.463 106 T N 4.471 119.042 114.554 0.029 0.000 2.985 106 T HA 0.447 4.797 4.350 0.000 0.000 0.315 106 T C -0.574 174.102 174.700 -0.040 0.000 1.001 106 T CA -0.510 61.584 62.100 -0.009 0.000 1.016 106 T CB 0.127 68.982 68.868 -0.022 0.000 0.993 106 T HN 0.405 nan 8.240 nan 0.000 0.454 107 I N 3.220 123.756 120.570 -0.056 0.000 2.291 107 I HA 0.497 4.667 4.170 0.000 0.000 0.292 107 I C 0.598 176.687 176.117 -0.047 0.000 1.064 107 I CA -0.625 60.630 61.300 -0.075 0.000 1.269 107 I CB 0.797 38.735 38.000 -0.102 0.000 1.418 107 I HN 0.603 nan 8.210 nan 0.000 0.485 108 A N 6.065 128.864 122.820 -0.035 0.000 2.260 108 A HA 0.814 5.134 4.320 0.000 0.000 0.308 108 A C -0.095 177.484 177.584 -0.008 0.000 1.254 108 A CA -0.392 51.632 52.037 -0.023 0.000 0.874 108 A CB 0.736 19.727 19.000 -0.015 0.000 1.153 108 A HN 0.762 nan 8.150 nan 0.000 0.527 109 A N 2.330 125.141 122.820 -0.015 0.000 2.342 109 A HA 0.691 5.011 4.320 0.000 0.000 0.323 109 A C -0.977 176.619 177.584 0.020 0.000 1.125 109 A CA -0.475 51.566 52.037 0.007 0.000 0.785 109 A CB 0.962 19.938 19.000 -0.040 0.000 1.221 109 A HN 1.401 nan 8.150 nan 0.000 0.463 110 L N 3.306 124.574 121.223 0.076 0.000 2.325 110 L HA 0.697 5.037 4.340 0.000 0.000 0.281 110 L C -1.199 175.775 176.870 0.172 0.000 1.004 110 L CA -0.226 54.672 54.840 0.097 0.000 0.823 110 L CB 0.944 43.057 42.059 0.091 0.000 1.236 110 L HN 0.613 nan 8.230 nan 0.000 0.415 111 L N 4.157 125.502 121.223 0.202 0.000 2.346 111 L HA 0.761 5.101 4.340 0.000 0.000 0.274 111 L C -0.151 177.057 176.870 0.563 0.000 1.007 111 L CA -0.459 54.608 54.840 0.378 0.000 0.818 111 L CB 1.913 44.166 42.059 0.324 0.000 1.284 111 L HN 0.599 nan 8.230 nan 0.000 0.424 112 S N 1.170 117.174 115.700 0.508 0.000 2.564 112 S HA 0.411 4.881 4.470 0.000 0.000 0.274 112 S C -2.148 172.395 174.600 -0.095 0.000 1.124 112 S CA -0.878 57.443 58.200 0.200 0.000 0.869 112 S CB 2.473 65.745 63.200 0.120 0.000 1.105 112 S HN 0.354 nan 8.310 nan 0.000 0.472 113 P HA -0.084 nan 4.420 nan 0.000 0.217 113 P C -0.040 177.126 177.300 -0.223 0.000 1.148 113 P CA 1.451 64.086 63.100 -0.776 0.000 0.828 113 P CB 0.045 31.405 31.700 -0.568 0.000 0.783 114 Y N -1.367 118.896 120.300 -0.061 0.000 2.696 114 Y HA 0.335 4.885 4.550 0.000 0.000 0.260 114 Y C 0.542 176.545 175.900 0.172 0.000 1.165 114 Y CA -0.150 57.969 58.100 0.032 0.000 1.189 114 Y CB 0.338 38.723 38.460 -0.124 0.000 1.180 114 Y HN -0.103 nan 8.280 nan 0.000 0.538 115 S N -0.541 115.381 115.700 0.370 0.000 2.614 115 S HA 0.604 5.074 4.470 0.000 0.000 0.280 115 S C -1.601 173.131 174.600 0.221 0.000 1.111 115 S CA -0.851 57.499 58.200 0.250 0.000 0.847 115 S CB 0.957 64.220 63.200 0.104 0.000 1.079 115 S HN 0.259 nan 8.310 nan 0.000 0.452 116 Y N -0.831 119.495 120.300 0.043 0.000 2.581 116 Y HA 0.867 5.417 4.550 0.000 0.000 0.337 116 Y C -0.876 175.025 175.900 0.001 0.000 1.108 116 Y CA -0.501 57.613 58.100 0.024 0.000 1.033 116 Y CB 1.104 39.552 38.460 -0.020 0.000 1.318 116 Y HN 1.233 nan 8.280 nan 0.000 0.459 117 S N 0.668 116.503 115.700 0.225 0.000 2.526 117 S HA 0.848 5.318 4.470 0.000 0.000 0.293 117 S C -0.968 173.748 174.600 0.193 0.000 1.092 117 S CA -0.299 57.982 58.200 0.135 0.000 0.980 117 S CB 1.630 64.867 63.200 0.060 0.000 1.048 117 S HN 1.258 nan 8.310 nan 0.000 0.483 118 T N -0.284 114.365 114.554 0.157 0.000 2.840 118 T HA 0.685 5.035 4.350 0.000 0.000 0.287 118 T C -0.683 174.047 174.700 0.049 0.000 0.991 118 T CA -0.569 61.592 62.100 0.101 0.000 0.964 118 T CB 1.253 70.189 68.868 0.114 0.000 0.954 118 T HN 0.594 nan 8.240 nan 0.000 0.438 119 T N 2.629 117.195 114.554 0.019 0.000 2.824 119 T HA 0.721 5.071 4.350 0.000 0.000 0.282 119 T C -0.043 174.642 174.700 -0.025 0.000 0.993 119 T CA -0.655 61.446 62.100 0.002 0.000 0.967 119 T CB 1.430 70.301 68.868 0.005 0.000 0.960 119 T HN 1.027 nan 8.240 nan 0.000 0.441 120 A N 2.714 125.513 122.820 -0.035 0.000 2.309 120 A HA 0.692 5.012 4.320 0.000 0.000 0.298 120 A C -0.288 177.268 177.584 -0.047 0.000 1.165 120 A CA -0.546 51.454 52.037 -0.061 0.000 0.821 120 A CB 0.427 19.384 19.000 -0.073 0.000 1.102 120 A HN 0.690 nan 8.150 nan 0.000 0.500 121 V N 4.182 124.061 119.914 -0.059 0.000 2.325 121 V HA 0.317 4.437 4.120 0.000 0.000 0.280 121 V C -0.275 175.745 176.094 -0.123 0.000 1.016 121 V CA -0.463 61.796 62.300 -0.069 0.000 0.818 121 V CB 0.956 32.747 31.823 -0.054 0.000 1.019 121 V HN 0.630 nan 8.190 nan 0.000 0.434 122 V N 4.045 123.861 119.914 -0.163 0.000 2.472 122 V HA 0.715 4.836 4.120 0.000 0.000 0.290 122 V C 0.289 176.239 176.094 -0.241 0.000 1.037 122 V CA -0.084 62.020 62.300 -0.327 0.000 0.908 122 V CB 2.012 33.641 31.823 -0.324 0.000 0.985 122 V HN 0.916 nan 8.190 nan 0.000 0.454 123 T N 2.682 117.069 114.554 -0.279 0.000 2.933 123 T HA 0.266 4.616 4.350 0.000 0.000 0.305 123 T C -0.370 174.241 174.700 -0.147 0.000 1.092 123 T CA -0.664 61.337 62.100 -0.165 0.000 1.008 123 T CB 1.474 70.272 68.868 -0.116 0.000 1.102 123 T HN 0.584 nan 8.240 nan 0.000 0.469 124 N N 3.593 122.238 118.700 -0.092 0.000 2.400 124 N HA 0.171 4.911 4.740 0.000 0.000 0.278 124 N C -2.031 173.449 175.510 -0.050 0.000 1.247 124 N CA -1.252 51.761 53.050 -0.062 0.000 0.970 124 N CB -0.515 37.948 38.487 -0.040 0.000 1.312 124 N HN 0.312 nan 8.380 nan 0.000 0.488 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 125 P CB 0.000 31.696 31.700 -0.007 0.000 0.726