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 1fo0_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVTQTQTSIS VMEKTTVTMD cVYETQDSYF LFWYKQTASG EIVFLIRQDS DATA SEQUENCE YKKENATVGH YSLNFQKPKS SIGLIITATQ IEDSAVYFcA MRXGDYGGSG DATA SEQUENCE NKLIFGTGTL LSVKP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.628 176.600 0.047 0.000 0.988 2 K CA 0.000 56.299 56.287 0.020 0.000 0.838 2 K CB 0.000 32.501 32.500 0.002 0.000 1.064 3 V N 2.215 122.154 119.914 0.042 0.000 2.569 3 V HA 0.430 4.550 4.120 -0.000 0.000 0.301 3 V C -1.028 175.099 176.094 0.055 0.000 1.044 3 V CA -0.513 61.818 62.300 0.052 0.000 0.874 3 V CB 1.833 33.661 31.823 0.008 0.000 1.002 3 V HN 0.155 nan 8.190 nan 0.000 0.424 4 T N 4.933 119.525 114.554 0.063 0.000 2.879 4 T HA 0.501 4.850 4.350 -0.000 0.000 0.290 4 T C -0.801 173.945 174.700 0.077 0.000 0.993 4 T CA -0.644 61.494 62.100 0.063 0.000 0.975 4 T CB 1.506 70.403 68.868 0.048 0.000 0.981 4 T HN 0.777 nan 8.240 nan 0.000 0.439 5 Q N 1.992 121.845 119.800 0.087 0.000 2.401 5 Q HA 0.406 4.746 4.340 -0.000 0.000 0.260 5 Q C 0.209 176.265 176.000 0.094 0.000 1.034 5 Q CA -0.801 55.068 55.803 0.111 0.000 0.737 5 Q CB 0.919 29.738 28.738 0.136 0.000 1.227 5 Q HN 0.474 nan 8.270 nan 0.000 0.488 6 T N 1.095 115.699 114.554 0.082 0.000 2.684 6 T HA -0.222 4.127 4.350 -0.000 0.000 0.267 6 T C 0.688 175.423 174.700 0.059 0.000 1.036 6 T CA 1.685 63.823 62.100 0.062 0.000 1.148 6 T CB -0.134 68.764 68.868 0.049 0.000 0.863 6 T HN 0.736 nan 8.240 nan 0.000 0.436 7 Q N 1.214 121.052 119.800 0.065 0.000 2.337 7 Q HA 0.210 4.550 4.340 -0.000 0.000 0.270 7 Q C 0.471 176.502 176.000 0.052 0.000 1.002 7 Q CA 0.128 55.962 55.803 0.052 0.000 0.888 7 Q CB 0.616 29.383 28.738 0.049 0.000 1.222 7 Q HN 0.036 nan 8.270 nan 0.000 0.400 8 T N 0.898 115.476 114.554 0.040 0.000 2.976 8 T HA 0.014 4.363 4.350 -0.000 0.000 0.257 8 T C 0.356 175.076 174.700 0.032 0.000 1.051 8 T CA 1.039 63.161 62.100 0.037 0.000 1.141 8 T CB 0.156 69.043 68.868 0.032 0.000 0.881 8 T HN 0.845 nan 8.240 nan 0.000 0.461 9 S N -0.431 115.287 115.700 0.030 0.000 2.578 9 S HA 0.673 5.143 4.470 -0.000 0.000 0.272 9 S C -1.731 172.883 174.600 0.022 0.000 1.145 9 S CA -1.120 57.098 58.200 0.029 0.000 0.835 9 S CB 1.237 64.453 63.200 0.027 0.000 1.104 9 S HN 0.200 nan 8.310 nan 0.000 0.458 10 I N 0.979 121.561 120.570 0.020 0.000 2.686 10 I HA 0.607 4.777 4.170 -0.000 0.000 0.295 10 I C -0.797 175.327 176.117 0.012 0.000 1.114 10 I CA -0.594 60.710 61.300 0.007 0.000 1.038 10 I CB 2.558 40.550 38.000 -0.013 0.000 1.238 10 I HN 0.677 nan 8.210 nan 0.000 0.420 11 S N 4.224 119.928 115.700 0.007 0.000 2.594 11 S HA 0.784 5.253 4.470 -0.000 0.000 0.296 11 S C -0.574 174.029 174.600 0.004 0.000 1.124 11 S CA -0.584 57.622 58.200 0.011 0.000 1.011 11 S CB 1.961 65.169 63.200 0.013 0.000 1.016 11 S HN 0.458 nan 8.310 nan 0.000 0.485 12 V N 0.701 120.618 119.914 0.005 0.000 3.165 12 V HA 0.715 4.835 4.120 -0.000 0.000 0.309 12 V C -1.091 175.007 176.094 0.005 0.000 1.267 12 V CA -1.231 61.069 62.300 0.001 0.000 1.067 12 V CB 1.816 33.634 31.823 -0.007 0.000 1.082 12 V HN 0.659 nan 8.190 nan 0.000 0.451 13 M N 1.406 121.007 119.600 0.002 0.000 2.404 13 M HA 0.508 4.988 4.480 -0.000 0.000 0.338 13 M C 0.023 176.324 176.300 0.003 0.000 1.150 13 M CA -0.252 55.050 55.300 0.003 0.000 1.016 13 M CB 1.353 33.953 32.600 0.001 0.000 1.672 13 M HN 1.093 nan 8.290 nan 0.000 0.448 14 E N 2.288 122.491 120.200 0.005 0.000 2.537 14 E HA -0.144 4.206 4.350 -0.000 0.000 0.269 14 E C -0.105 176.493 176.600 -0.004 0.000 1.038 14 E CA 1.040 57.442 56.400 0.002 0.000 0.977 14 E CB 0.456 30.156 29.700 0.001 0.000 0.973 14 E HN 0.675 nan 8.360 nan 0.000 0.456 15 K N -0.137 120.258 120.400 -0.008 0.000 3.609 15 K HA -0.144 4.176 4.320 -0.000 0.000 0.277 15 K C -0.156 176.438 176.600 -0.010 0.000 1.196 15 K CA 1.301 57.581 56.287 -0.013 0.000 1.022 15 K CB -1.527 30.964 32.500 -0.015 0.000 1.292 15 K HN 0.616 nan 8.250 nan 0.000 0.484 16 T N 1.032 115.581 114.554 -0.008 0.000 2.828 16 T HA 0.249 4.599 4.350 -0.000 0.000 0.290 16 T C 0.326 175.016 174.700 -0.017 0.000 1.019 16 T CA 0.004 62.096 62.100 -0.013 0.000 1.031 16 T CB 1.360 70.220 68.868 -0.013 0.000 1.001 16 T HN 0.010 nan 8.240 nan 0.000 0.531 17 T N 2.058 116.596 114.554 -0.026 0.000 2.794 17 T HA 0.570 4.920 4.350 -0.000 0.000 0.280 17 T C -0.408 174.258 174.700 -0.058 0.000 0.987 17 T CA -0.488 61.588 62.100 -0.040 0.000 0.993 17 T CB 0.779 69.624 68.868 -0.039 0.000 0.939 17 T HN 0.305 nan 8.240 nan 0.000 0.449 18 V N 3.028 122.889 119.914 -0.088 0.000 2.815 18 V HA 0.664 4.784 4.120 -0.000 0.000 0.314 18 V C 0.002 176.003 176.094 -0.155 0.000 1.064 18 V CA -0.828 61.403 62.300 -0.115 0.000 0.952 18 V CB 2.367 34.102 31.823 -0.146 0.000 1.020 18 V HN 0.915 nan 8.190 nan 0.000 0.439 19 T N 5.100 119.570 114.554 -0.140 0.000 2.890 19 T HA 0.516 4.865 4.350 -0.000 0.000 0.295 19 T C -0.492 174.119 174.700 -0.148 0.000 0.993 19 T CA -0.474 61.533 62.100 -0.154 0.000 0.979 19 T CB 0.967 69.779 68.868 -0.093 0.000 0.967 19 T HN 0.397 nan 8.240 nan 0.000 0.441 20 M N 3.101 122.559 119.600 -0.237 0.000 2.209 20 M HA 0.412 4.891 4.480 -0.000 0.000 0.355 20 M C -0.279 176.041 176.300 0.033 0.000 1.171 20 M CA -0.706 54.514 55.300 -0.134 0.000 1.069 20 M CB 0.866 33.289 32.600 -0.294 0.000 1.622 20 M HN 0.430 nan 8.290 nan 0.000 0.459 21 D N 1.580 122.080 120.400 0.167 0.000 2.253 21 D HA 0.444 5.084 4.640 -0.000 0.000 0.249 21 D C -0.756 175.765 176.300 0.368 0.000 1.049 21 D CA -0.080 54.051 54.000 0.218 0.000 0.929 21 D CB 2.346 43.224 40.800 0.129 0.000 1.176 21 D HN 0.625 nan 8.370 nan 0.000 0.437 22 c N 1.911 120.721 118.600 0.350 0.000 2.716 22 c HA 0.442 5.012 4.570 -0.000 0.000 0.366 22 c C -1.096 173.132 174.090 0.230 0.000 1.073 22 c CA -0.345 56.162 56.329 0.296 0.000 1.260 22 c CB 0.413 43.110 42.510 0.311 0.000 1.755 22 c HN 0.367 nan 8.230 nan 0.000 0.475 23 V N 6.751 126.754 119.914 0.148 0.000 2.604 23 V HA 0.709 4.828 4.120 -0.000 0.000 0.305 23 V C -0.743 175.409 176.094 0.095 0.000 1.043 23 V CA -0.299 62.042 62.300 0.068 0.000 0.888 23 V CB 1.950 33.778 31.823 0.007 0.000 0.995 23 V HN 0.831 nan 8.190 nan 0.000 0.429 24 Y N 1.641 121.941 120.300 0.001 0.000 2.605 24 Y HA 0.826 5.376 4.550 -0.000 0.000 0.343 24 Y C -0.620 175.234 175.900 -0.076 0.000 1.036 24 Y CA -1.381 56.690 58.100 -0.049 0.000 1.065 24 Y CB 1.704 40.115 38.460 -0.080 0.000 1.288 24 Y HN 0.525 nan 8.280 nan 0.000 0.481 25 E N 1.598 121.866 120.200 0.112 0.000 2.244 25 E HA 0.551 4.901 4.350 -0.000 0.000 0.260 25 E C -1.454 175.165 176.600 0.031 0.000 0.884 25 E CA -0.797 55.614 56.400 0.020 0.000 0.777 25 E CB 2.268 31.960 29.700 -0.013 0.000 1.197 25 E HN 0.842 nan 8.360 nan 0.000 0.416 26 T N 1.142 115.691 114.554 -0.008 0.000 2.894 26 T HA 0.156 4.506 4.350 -0.000 0.000 0.309 26 T C 0.084 174.762 174.700 -0.037 0.000 1.208 26 T CA -0.878 61.179 62.100 -0.071 0.000 1.016 26 T CB 1.653 70.367 68.868 -0.257 0.000 1.192 26 T HN 0.436 nan 8.240 nan 0.000 0.491 27 Q N -0.565 119.231 119.800 -0.007 0.000 2.189 27 Q HA 0.296 4.636 4.340 -0.000 0.000 0.223 27 Q C -0.668 175.372 176.000 0.066 0.000 0.828 27 Q CA -0.045 55.775 55.803 0.027 0.000 0.967 27 Q CB 0.100 28.848 28.738 0.016 0.000 1.139 27 Q HN 0.450 nan 8.270 nan 0.000 0.497 28 D N 1.248 121.700 120.400 0.087 0.000 2.382 28 D HA 0.057 4.697 4.640 -0.000 0.000 0.245 28 D C 0.275 176.717 176.300 0.237 0.000 1.120 28 D CA 0.312 54.401 54.000 0.148 0.000 0.890 28 D CB 1.460 42.358 40.800 0.165 0.000 1.201 28 D HN 0.312 nan 8.370 nan 0.000 0.433 29 S N 1.138 116.936 115.700 0.164 0.000 2.851 29 S HA 0.191 4.661 4.470 -0.000 0.000 0.227 29 S C -0.106 174.541 174.600 0.078 0.000 0.958 29 S CA -0.294 57.989 58.200 0.138 0.000 0.990 29 S CB -1.131 62.115 63.200 0.077 0.000 0.790 29 S HN 0.530 nan 8.310 nan 0.000 0.509 30 Y N -4.305 115.635 120.300 -0.600 0.000 2.974 30 Y HA 0.482 5.032 4.550 -0.000 0.000 0.415 30 Y C -2.058 173.145 175.900 -1.162 0.000 1.094 30 Y CA -2.642 55.036 58.100 -0.702 0.000 1.416 30 Y CB -0.452 37.824 38.460 -0.308 0.000 1.604 30 Y HN -0.069 nan 8.280 nan 0.000 0.532 31 F N 2.426 122.390 119.950 0.023 0.000 2.507 31 F HA 0.769 5.296 4.527 -0.000 0.000 0.328 31 F C -0.711 174.895 175.800 -0.324 0.000 1.136 31 F CA -0.832 57.031 58.000 -0.229 0.000 0.930 31 F CB 1.894 40.885 39.000 -0.015 0.000 1.166 31 F HN 0.444 nan 8.300 nan 0.000 0.436 32 L N 3.865 124.789 121.223 -0.498 0.000 2.329 32 L HA 0.705 5.045 4.340 -0.000 0.000 0.279 32 L C -1.127 175.372 176.870 -0.617 0.000 1.014 32 L CA -0.663 53.912 54.840 -0.441 0.000 0.814 32 L CB 1.586 43.408 42.059 -0.394 0.000 1.257 32 L HN 0.451 nan 8.230 nan 0.000 0.424 33 F N -0.139 119.758 119.950 -0.089 0.000 2.613 33 F HA 0.516 5.043 4.527 -0.000 0.000 0.310 33 F C -1.017 174.721 175.800 -0.103 0.000 1.085 33 F CA -0.612 57.402 58.000 0.023 0.000 0.945 33 F CB 1.793 40.861 39.000 0.113 0.000 1.298 33 F HN 0.278 nan 8.300 nan 0.000 0.455 34 W N 1.626 123.012 121.300 0.144 0.000 2.656 34 W HA 0.664 5.324 4.660 -0.000 0.000 0.327 34 W C -1.390 175.102 176.519 -0.044 0.000 1.041 34 W CA -0.641 56.766 57.345 0.103 0.000 1.229 34 W CB 1.420 30.869 29.460 -0.018 0.000 1.397 34 W HN 0.299 nan 8.180 nan 0.000 0.479 35 Y N 1.622 122.188 120.300 0.443 0.000 2.598 35 Y HA 0.537 5.087 4.550 -0.000 0.000 0.340 35 Y C -0.047 175.998 175.900 0.241 0.000 1.038 35 Y CA -1.473 56.830 58.100 0.338 0.000 1.100 35 Y CB 2.288 41.003 38.460 0.425 0.000 1.281 35 Y HN 0.249 nan 8.280 nan 0.000 0.488 36 K N 1.471 122.013 120.400 0.238 0.000 2.468 36 K HA 0.499 4.819 4.320 -0.000 0.000 0.252 36 K C -1.815 174.805 176.600 0.034 0.000 0.932 36 K CA -0.861 55.366 56.287 -0.100 0.000 0.794 36 K CB 2.265 34.497 32.500 -0.447 0.000 1.241 36 K HN 0.760 nan 8.250 nan 0.000 0.428 37 Q N 2.906 122.710 119.800 0.007 0.000 2.341 37 Q HA 0.222 4.562 4.340 -0.000 0.000 0.268 37 Q C -0.754 175.249 176.000 0.006 0.000 1.013 37 Q CA -0.637 55.212 55.803 0.076 0.000 0.798 37 Q CB 1.693 30.556 28.738 0.210 0.000 1.253 37 Q HN 0.855 nan 8.270 nan 0.000 0.457 38 T N 0.139 114.702 114.554 0.015 0.000 2.754 38 T HA 0.419 4.769 4.350 -0.000 0.000 0.286 38 T C 1.360 176.075 174.700 0.024 0.000 0.997 38 T CA -0.019 62.090 62.100 0.015 0.000 0.982 38 T CB 1.058 69.941 68.868 0.025 0.000 1.027 38 T HN 0.667 nan 8.240 nan 0.000 0.529 39 A N 1.342 124.177 122.820 0.025 0.000 1.903 39 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 39 A C 2.644 180.241 177.584 0.021 0.000 1.191 39 A CA 2.867 54.919 52.037 0.025 0.000 0.638 39 A CB -1.761 17.253 19.000 0.024 0.000 0.823 39 A HN 1.318 nan 8.150 nan 0.000 0.451 40 S N -1.910 113.802 115.700 0.020 0.000 2.440 40 S HA 0.220 4.690 4.470 -0.000 0.000 0.238 40 S C 1.638 176.246 174.600 0.012 0.000 1.010 40 S CA 1.561 59.770 58.200 0.016 0.000 0.972 40 S CB -0.547 62.664 63.200 0.018 0.000 0.774 40 S HN 2.111 nan 8.310 nan 0.000 0.501 41 G N 0.203 109.012 108.800 0.016 0.000 2.201 41 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.212 41 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.212 41 G C -0.230 174.673 174.900 0.005 0.000 0.994 41 G CA -0.012 45.092 45.100 0.006 0.000 0.644 41 G HN 0.572 nan 8.290 nan 0.000 0.508 42 E N 0.351 120.563 120.200 0.018 0.000 2.366 42 E HA 0.389 4.739 4.350 -0.000 0.000 0.266 42 E C 0.185 176.812 176.600 0.045 0.000 1.015 42 E CA -0.056 56.361 56.400 0.028 0.000 0.906 42 E CB 0.491 30.213 29.700 0.038 0.000 0.979 42 E HN 0.383 nan 8.360 nan 0.000 0.443 43 I N 4.701 125.299 120.570 0.047 0.000 2.307 43 I HA 0.152 4.322 4.170 -0.000 0.000 0.289 43 I C -0.588 175.646 176.117 0.194 0.000 1.021 43 I CA -0.602 60.753 61.300 0.092 0.000 1.224 43 I CB 1.153 39.141 38.000 -0.020 0.000 1.376 43 I HN 0.158 nan 8.210 nan 0.000 0.470 44 V N 6.931 126.982 119.914 0.229 0.000 2.435 44 V HA 0.256 4.376 4.120 -0.000 0.000 0.290 44 V C -0.140 176.126 176.094 0.287 0.000 1.030 44 V CA -0.769 61.673 62.300 0.236 0.000 0.881 44 V CB 1.670 33.569 31.823 0.126 0.000 0.983 44 V HN 0.430 nan 8.190 nan 0.000 0.445 45 F N 4.994 125.016 119.950 0.119 0.000 2.504 45 F HA 0.319 4.846 4.527 -0.000 0.000 0.369 45 F C 0.374 176.102 175.800 -0.120 0.000 1.082 45 F CA -0.056 57.843 58.000 -0.168 0.000 1.216 45 F CB 0.696 39.613 39.000 -0.139 0.000 1.108 45 F HN 0.310 nan 8.300 nan 0.000 0.554 46 L N 6.491 127.080 121.223 -1.058 0.000 2.379 46 L HA 0.470 4.810 4.340 -0.000 0.000 0.190 46 L C 0.204 176.389 176.870 -1.142 0.000 1.111 46 L CA 0.528 54.810 54.840 -0.930 0.000 0.820 46 L CB -0.462 41.186 42.059 -0.684 0.000 1.046 46 L HN 0.658 nan 8.230 nan 0.000 0.485 47 I N -1.400 118.576 120.570 -0.990 0.000 2.947 47 I HA 0.322 4.492 4.170 -0.000 0.000 0.301 47 I C -1.447 174.668 176.117 -0.003 0.000 1.453 47 I CA -0.738 60.301 61.300 -0.434 0.000 0.984 47 I CB 2.073 39.943 38.000 -0.216 0.000 1.333 47 I HN 0.249 nan 8.210 nan 0.000 0.475 48 R N 3.627 124.201 120.500 0.123 0.000 2.817 48 R HA 0.751 5.090 4.340 -0.000 0.000 0.268 48 R C -1.852 174.354 176.300 -0.157 0.000 1.027 48 R CA -0.849 55.234 56.100 -0.028 0.000 0.928 48 R CB 1.836 32.080 30.300 -0.093 0.000 1.228 48 R HN 0.469 nan 8.270 nan 0.000 0.469 49 Q N 0.910 120.500 119.800 -0.350 0.000 2.305 49 Q HA 0.334 4.674 4.340 -0.000 0.000 0.271 49 Q C -1.865 173.798 176.000 -0.561 0.000 1.046 49 Q CA -0.522 55.030 55.803 -0.418 0.000 0.798 49 Q CB 2.322 30.741 28.738 -0.532 0.000 1.286 49 Q HN 0.592 nan 8.270 nan 0.000 0.435 50 D N 1.343 121.414 120.400 -0.549 0.000 2.210 50 D HA 0.112 4.752 4.640 -0.000 0.000 0.249 50 D C 0.688 176.450 176.300 -0.896 0.000 1.078 50 D CA 0.176 53.702 54.000 -0.791 0.000 0.875 50 D CB 1.881 42.100 40.800 -0.968 0.000 1.175 50 D HN 0.702 nan 8.370 nan 0.000 0.440 51 S N 2.210 117.302 115.700 -1.013 0.000 2.419 51 S HA -0.261 4.209 4.470 -0.000 0.000 0.235 51 S C 1.617 176.004 174.600 -0.356 0.000 1.019 51 S CA 1.014 58.731 58.200 -0.805 0.000 0.982 51 S CB -0.573 61.675 63.200 -1.587 0.000 0.789 51 S HN 0.651 nan 8.310 nan 0.000 0.490 52 Y N 0.527 120.670 120.300 -0.262 0.000 2.466 52 Y HA 0.506 5.056 4.550 -0.000 0.000 0.272 52 Y C 0.336 176.211 175.900 -0.042 0.000 1.169 52 Y CA -1.088 56.939 58.100 -0.121 0.000 1.285 52 Y CB -0.343 38.045 38.460 -0.119 0.000 1.078 52 Y HN 0.042 nan 8.280 nan 0.000 0.523 53 K N 2.274 122.561 120.400 -0.189 0.000 2.267 53 K HA 0.157 4.477 4.320 -0.000 0.000 0.282 53 K C 0.402 177.035 176.600 0.054 0.000 1.078 53 K CA -0.438 55.823 56.287 -0.044 0.000 0.903 53 K CB 1.089 33.514 32.500 -0.126 0.000 1.111 53 K HN 0.160 nan 8.250 nan 0.000 0.475 54 K N 1.779 122.224 120.400 0.076 0.000 2.281 54 K HA -0.123 4.196 4.320 -0.000 0.000 0.203 54 K C 0.231 176.880 176.600 0.083 0.000 1.046 54 K CA 1.269 57.603 56.287 0.079 0.000 0.938 54 K CB 0.149 32.682 32.500 0.054 0.000 0.737 54 K HN 0.615 nan 8.250 nan 0.000 0.458 55 E N 1.140 121.384 120.200 0.073 0.000 2.227 55 E HA 0.153 4.503 4.350 -0.000 0.000 0.268 55 E C -0.502 176.151 176.600 0.089 0.000 0.990 55 E CA -0.764 55.677 56.400 0.069 0.000 0.856 55 E CB 0.845 30.571 29.700 0.043 0.000 1.159 55 E HN -0.021 nan 8.360 nan 0.000 0.401 56 N N 1.238 119.990 118.700 0.085 0.000 2.452 56 N HA 0.122 4.861 4.740 -0.000 0.000 0.266 56 N C -0.670 174.865 175.510 0.042 0.000 1.175 56 N CA -0.033 53.070 53.050 0.088 0.000 0.945 56 N CB 1.045 39.578 38.487 0.078 0.000 1.063 56 N HN 0.477 nan 8.380 nan 0.000 0.472 57 A N 2.487 125.319 122.820 0.020 0.000 2.498 57 A HA 0.343 4.663 4.320 -0.000 0.000 0.239 57 A C 0.232 177.821 177.584 0.010 0.000 1.068 57 A CA 0.291 52.330 52.037 0.004 0.000 0.766 57 A CB 0.160 19.148 19.000 -0.019 0.000 1.003 57 A HN 0.543 nan 8.150 nan 0.000 0.497 58 T N 1.409 115.972 114.554 0.016 0.000 2.921 58 T HA 0.550 4.900 4.350 -0.000 0.000 0.297 58 T C -1.061 173.658 174.700 0.031 0.000 1.013 58 T CA -0.321 61.790 62.100 0.018 0.000 0.990 58 T CB 1.400 70.277 68.868 0.014 0.000 1.023 58 T HN 0.670 nan 8.240 nan 0.000 0.447 59 V N 2.681 122.622 119.914 0.046 0.000 2.577 59 V HA 0.705 4.824 4.120 -0.000 0.000 0.294 59 V C 0.862 176.997 176.094 0.069 0.000 1.052 59 V CA -0.035 62.306 62.300 0.067 0.000 0.891 59 V CB 0.808 32.683 31.823 0.087 0.000 1.017 59 V HN 1.292 nan 8.190 nan 0.000 0.436 60 G N 4.573 113.393 108.800 0.034 0.000 2.622 60 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.307 60 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.307 60 G C 0.521 175.408 174.900 -0.023 0.000 1.226 60 G CA 1.253 46.355 45.100 0.003 0.000 0.997 60 G HN 1.729 nan 8.290 nan 0.000 0.551 61 H N -1.199 117.666 119.070 -0.343 0.000 2.524 61 H HA 0.601 5.157 4.556 -0.000 0.000 0.280 61 H C 0.369 175.499 175.328 -0.329 0.000 1.018 61 H CA -0.328 55.524 56.048 -0.327 0.000 1.165 61 H CB -0.085 29.476 29.762 -0.336 0.000 1.411 61 H HN 0.515 nan 8.280 nan 0.000 0.569 62 Y N 1.541 121.701 120.300 -0.233 0.000 2.328 62 Y HA 0.439 4.989 4.550 -0.000 0.000 0.337 62 Y C -0.197 175.594 175.900 -0.181 0.000 1.008 62 Y CA -1.223 56.701 58.100 -0.293 0.000 1.129 62 Y CB 1.770 40.066 38.460 -0.272 0.000 1.185 62 Y HN 0.182 nan 8.280 nan 0.000 0.476 63 S N 3.994 119.675 115.700 -0.031 0.000 2.548 63 S HA 0.679 5.149 4.470 -0.000 0.000 0.286 63 S C -1.025 173.521 174.600 -0.090 0.000 1.098 63 S CA -0.987 57.185 58.200 -0.046 0.000 0.930 63 S CB 1.763 64.938 63.200 -0.043 0.000 1.070 63 S HN 0.490 nan 8.310 nan 0.000 0.480 64 L N 2.012 123.207 121.223 -0.047 0.000 2.334 64 L HA 0.601 4.941 4.340 -0.000 0.000 0.272 64 L C -0.297 176.594 176.870 0.036 0.000 1.020 64 L CA -0.808 54.015 54.840 -0.029 0.000 0.812 64 L CB 1.317 43.385 42.059 0.016 0.000 1.264 64 L HN 0.658 nan 8.230 nan 0.000 0.439 65 N N 1.771 120.514 118.700 0.073 0.000 2.776 65 N HA 0.180 4.919 4.740 -0.000 0.000 0.245 65 N C -1.352 174.291 175.510 0.222 0.000 1.121 65 N CA -0.393 52.720 53.050 0.104 0.000 0.852 65 N CB 0.378 38.896 38.487 0.050 0.000 1.142 65 N HN 0.284 nan 8.380 nan 0.000 0.514 66 F N 2.501 122.483 119.950 0.053 0.000 2.413 66 F HA 0.365 4.892 4.527 -0.000 0.000 0.359 66 F C 0.003 175.848 175.800 0.075 0.000 1.122 66 F CA -0.651 57.401 58.000 0.087 0.000 1.160 66 F CB 0.710 39.747 39.000 0.062 0.000 1.146 66 F HN 0.365 nan 8.300 nan 0.000 0.514 67 Q N 6.047 125.801 119.800 -0.077 0.000 2.788 67 Q HA 0.086 4.425 4.340 -0.000 0.000 0.278 67 Q C 1.205 177.008 176.000 -0.327 0.000 1.126 67 Q CA -0.393 55.275 55.803 -0.225 0.000 1.017 67 Q CB 1.192 29.894 28.738 -0.060 0.000 1.219 67 Q HN 0.732 nan 8.270 nan 0.000 0.503 68 K N 2.005 121.949 120.400 -0.760 0.000 2.066 68 K HA -0.232 4.088 4.320 -0.000 0.000 0.221 68 K C -0.910 175.612 176.600 -0.130 0.000 1.056 68 K CA 2.380 58.409 56.287 -0.430 0.000 0.950 68 K CB -0.614 31.613 32.500 -0.454 0.000 0.726 68 K HN 0.292 nan 8.250 nan 0.000 0.456 69 P HA -0.153 nan 4.420 nan 0.000 0.216 69 P C 0.301 177.548 177.300 -0.089 0.000 1.150 69 P CA 1.634 64.683 63.100 -0.085 0.000 0.837 69 P CB 0.099 31.751 31.700 -0.079 0.000 0.786 70 K N -1.480 118.858 120.400 -0.103 0.000 2.404 70 K HA 0.171 4.491 4.320 -0.000 0.000 0.194 70 K C 0.195 176.694 176.600 -0.168 0.000 1.023 70 K CA 0.126 56.351 56.287 -0.103 0.000 1.094 70 K CB -0.015 32.444 32.500 -0.069 0.000 0.841 70 K HN -0.138 nan 8.250 nan 0.000 0.523 71 S N 0.600 116.158 115.700 -0.237 0.000 3.706 71 S HA -0.149 4.321 4.470 -0.000 0.000 0.363 71 S C -0.410 173.915 174.600 -0.460 0.000 0.999 71 S CA 0.645 58.457 58.200 -0.647 0.000 1.143 71 S CB -1.196 61.459 63.200 -0.908 0.000 0.902 71 S HN 0.369 nan 8.310 nan 0.000 0.476 72 S N -0.020 115.677 115.700 -0.005 0.000 2.513 72 S HA 0.818 5.288 4.470 -0.000 0.000 0.299 72 S C -0.652 174.196 174.600 0.413 0.000 1.087 72 S CA -0.677 57.620 58.200 0.162 0.000 1.012 72 S CB 1.266 64.517 63.200 0.086 0.000 1.044 72 S HN 0.470 nan 8.310 nan 0.000 0.485 73 I N 4.288 125.124 120.570 0.443 0.000 2.867 73 I HA 0.440 4.610 4.170 -0.000 0.000 0.282 73 I C 0.317 176.739 176.117 0.508 0.000 1.437 73 I CA -0.001 61.594 61.300 0.493 0.000 0.918 73 I CB 0.558 38.836 38.000 0.464 0.000 1.612 73 I HN 0.707 nan 8.210 nan 0.000 0.592 74 G N 3.959 112.940 108.800 0.302 0.000 2.442 74 G HA2 0.400 4.360 3.960 -0.000 0.000 0.249 74 G HA3 0.400 4.360 3.960 -0.000 0.000 0.249 74 G C -0.857 173.958 174.900 -0.141 0.000 1.263 74 G CA -0.388 44.801 45.100 0.149 0.000 0.846 74 G HN 0.450 nan 8.290 nan 0.000 0.555 75 L N 3.104 123.971 121.223 -0.593 0.000 2.265 75 L HA 0.574 4.914 4.340 -0.000 0.000 0.289 75 L C -0.351 176.199 176.870 -0.534 0.000 1.033 75 L CA -0.663 53.621 54.840 -0.927 0.000 0.814 75 L CB 0.890 41.784 42.059 -1.941 0.000 1.203 75 L HN 0.395 nan 8.230 nan 0.000 0.423 76 I N 6.816 127.183 120.570 -0.338 0.000 2.307 76 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 76 I C -0.359 175.641 176.117 -0.195 0.000 1.021 76 I CA -0.295 60.870 61.300 -0.224 0.000 1.224 76 I CB 0.972 38.891 38.000 -0.135 0.000 1.376 76 I HN 0.507 nan 8.210 nan 0.000 0.470 77 I N 5.955 126.402 120.570 -0.206 0.000 2.306 77 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 77 I C 0.186 176.237 176.117 -0.109 0.000 1.036 77 I CA -0.255 60.927 61.300 -0.197 0.000 1.221 77 I CB 0.870 38.747 38.000 -0.206 0.000 1.385 77 I HN 0.477 nan 8.210 nan 0.000 0.472 78 T N 5.428 119.936 114.554 -0.075 0.000 2.832 78 T HA 0.375 4.724 4.350 -0.000 0.000 0.296 78 T C 0.591 175.320 174.700 0.049 0.000 0.968 78 T CA -0.106 61.986 62.100 -0.014 0.000 1.107 78 T CB 1.016 69.873 68.868 -0.019 0.000 0.916 78 T HN 0.835 nan 8.240 nan 0.000 0.517 79 A N 3.572 126.401 122.820 0.015 0.000 1.900 79 A HA -0.123 4.197 4.320 -0.000 0.000 0.251 79 A C 0.710 178.309 177.584 0.024 0.000 1.334 79 A CA 0.169 52.210 52.037 0.007 0.000 0.728 79 A CB -1.984 17.006 19.000 -0.015 0.000 1.197 79 A HN 0.805 nan 8.150 nan 0.000 0.278 80 T N 3.185 117.759 114.554 0.034 0.000 2.916 80 T HA 0.425 4.775 4.350 -0.000 0.000 0.303 80 T C 0.596 175.303 174.700 0.013 0.000 1.025 80 T CA 0.583 62.714 62.100 0.052 0.000 1.142 80 T CB 0.683 69.572 68.868 0.035 0.000 0.947 80 T HN 0.774 nan 8.240 nan 0.000 0.544 81 Q N 1.267 121.076 119.800 0.016 0.000 2.333 81 Q HA 0.528 4.868 4.340 -0.000 0.000 0.266 81 Q C 1.123 177.145 176.000 0.036 0.000 1.053 81 Q CA -0.915 54.886 55.803 -0.004 0.000 0.890 81 Q CB 1.204 29.912 28.738 -0.050 0.000 1.337 81 Q HN 0.535 nan 8.270 nan 0.000 0.474 82 I N 0.413 120.999 120.570 0.026 0.000 2.493 82 I HA -0.247 3.923 4.170 -0.000 0.000 0.254 82 I C 1.458 177.612 176.117 0.061 0.000 1.160 82 I CA 1.159 62.483 61.300 0.040 0.000 1.445 82 I CB -0.266 37.749 38.000 0.025 0.000 1.086 82 I HN 0.666 nan 8.210 nan 0.000 0.433 83 E N 0.791 121.026 120.200 0.058 0.000 2.204 83 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 83 E C 0.885 177.568 176.600 0.139 0.000 0.990 83 E CA 1.049 57.496 56.400 0.079 0.000 0.821 83 E CB -0.260 29.474 29.700 0.057 0.000 0.750 83 E HN 0.548 nan 8.360 nan 0.000 0.477 84 D N 0.965 121.474 120.400 0.181 0.000 2.363 84 D HA 0.004 4.644 4.640 -0.000 0.000 0.226 84 D C -0.048 176.432 176.300 0.299 0.000 1.020 84 D CA 0.316 54.492 54.000 0.294 0.000 0.892 84 D CB 0.104 41.100 40.800 0.327 0.000 0.900 84 D HN -0.074 nan 8.370 nan 0.000 0.531 85 S N 0.686 116.500 115.700 0.189 0.000 2.488 85 S HA 0.520 4.990 4.470 -0.000 0.000 0.278 85 S C 0.373 175.058 174.600 0.142 0.000 1.259 85 S CA -0.411 57.890 58.200 0.168 0.000 1.061 85 S CB 1.210 64.471 63.200 0.101 0.000 0.910 85 S HN 0.376 nan 8.310 nan 0.000 0.491 86 A N 2.939 125.862 122.820 0.171 0.000 2.456 86 A HA 0.582 4.902 4.320 -0.000 0.000 0.294 86 A C -1.392 176.186 177.584 -0.010 0.000 1.057 86 A CA -0.774 51.265 52.037 0.004 0.000 0.623 86 A CB 0.428 19.316 19.000 -0.186 0.000 1.338 86 A HN 0.520 nan 8.150 nan 0.000 0.464 87 V N 1.016 120.853 119.914 -0.129 0.000 2.432 87 V HA 0.412 4.532 4.120 -0.000 0.000 0.275 87 V C -1.052 174.811 176.094 -0.385 0.000 1.043 87 V CA 0.034 62.218 62.300 -0.192 0.000 0.925 87 V CB 0.472 32.156 31.823 -0.233 0.000 0.985 87 V HN 0.629 nan 8.190 nan 0.000 0.466 88 Y N 4.682 124.860 120.300 -0.204 0.000 2.326 88 Y HA 0.566 5.116 4.550 -0.000 0.000 0.337 88 Y C -0.131 175.710 175.900 -0.099 0.000 1.023 88 Y CA -0.243 57.864 58.100 0.012 0.000 1.143 88 Y CB 1.189 39.744 38.460 0.158 0.000 1.183 88 Y HN 0.504 nan 8.280 nan 0.000 0.485 89 F N 2.232 122.446 119.950 0.439 0.000 2.469 89 F HA 0.507 5.033 4.527 -0.000 0.000 0.332 89 F C -0.146 175.668 175.800 0.023 0.000 1.103 89 F CA -0.856 57.323 58.000 0.298 0.000 0.979 89 F CB 1.248 40.480 39.000 0.388 0.000 1.137 89 F HN 0.392 nan 8.300 nan 0.000 0.463 90 c N 3.384 121.884 118.600 -0.168 0.000 2.382 90 c HA 0.953 5.523 4.570 -0.000 0.000 0.327 90 c C -0.384 173.504 174.090 -0.336 0.000 1.250 90 c CA -0.155 55.688 56.329 -0.811 0.000 1.707 90 c CB -0.426 41.436 42.510 -1.079 0.000 2.272 90 c HN 0.943 nan 8.230 nan 0.000 0.506 91 A N 6.524 129.132 122.820 -0.355 0.000 2.556 91 A HA 0.878 5.198 4.320 -0.000 0.000 0.294 91 A C -1.134 176.359 177.584 -0.151 0.000 1.091 91 A CA -0.553 51.238 52.037 -0.409 0.000 0.704 91 A CB 1.627 20.073 19.000 -0.923 0.000 1.300 91 A HN 1.044 nan 8.150 nan 0.000 0.406 92 M N 1.687 121.203 119.600 -0.140 0.000 2.446 92 M HA 0.484 4.964 4.480 -0.000 0.000 0.294 92 M C -0.515 175.808 176.300 0.039 0.000 1.158 92 M CA -0.750 54.538 55.300 -0.019 0.000 0.899 92 M CB 1.568 34.093 32.600 -0.124 0.000 1.687 92 M HN 0.824 nan 8.290 nan 0.000 0.455 96 D N 0.655 121.143 120.400 0.147 0.000 2.362 96 D HA 0.539 5.179 4.640 -0.000 0.000 0.242 96 D C 0.000 176.454 176.300 0.255 0.000 1.132 96 D CA 0.939 55.032 54.000 0.155 0.000 0.907 96 D CB 1.468 42.319 40.800 0.085 0.000 1.195 96 D HN 0.578 nan 8.370 nan 0.000 0.429 97 Y N -3.954 116.357 120.300 0.018 0.000 2.732 97 Y HA 0.358 4.908 4.550 -0.000 0.000 0.342 97 Y C 0.396 176.302 175.900 0.010 0.000 1.203 97 Y CA -0.583 57.527 58.100 0.017 0.000 1.092 97 Y CB 0.628 39.098 38.460 0.016 0.000 1.345 97 Y HN 0.530 nan 8.280 nan 0.000 0.458 98 G N 0.458 109.137 108.800 -0.201 0.000 2.187 98 G HA2 0.139 4.099 3.960 -0.000 0.000 0.261 98 G HA3 0.139 4.099 3.960 -0.000 0.000 0.261 98 G C 1.142 175.905 174.900 -0.228 0.000 1.000 98 G CA 1.304 46.226 45.100 -0.296 0.000 0.718 98 G HN 2.711 nan 8.290 nan 0.000 0.519 99 G N -1.503 107.207 108.800 -0.150 0.000 2.142 99 G HA2 0.030 3.989 3.960 -0.000 0.000 0.225 99 G HA3 0.030 3.989 3.960 -0.000 0.000 0.225 99 G C 1.459 176.286 174.900 -0.122 0.000 1.015 99 G CA 1.444 46.482 45.100 -0.104 0.000 0.716 99 G HN 2.199 nan 8.290 nan 0.000 0.508 100 S N -0.895 114.712 115.700 -0.155 0.000 2.402 100 S HA 0.278 4.748 4.470 -0.000 0.000 0.229 100 S C 2.841 177.399 174.600 -0.070 0.000 1.021 100 S CA 1.804 59.927 58.200 -0.128 0.000 0.974 100 S CB -0.228 62.889 63.200 -0.139 0.000 0.800 100 S HN 2.473 nan 8.310 nan 0.000 0.484 101 G N 2.598 111.370 108.800 -0.048 0.000 4.825 101 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.224 101 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.224 101 G C 0.386 175.263 174.900 -0.038 0.000 1.356 101 G CA 0.510 45.587 45.100 -0.039 0.000 0.966 101 G HN 0.623 nan 8.290 nan 0.000 0.690 102 N N 0.623 119.296 118.700 -0.046 0.000 2.642 102 N HA 0.263 5.002 4.740 -0.000 0.000 0.308 102 N C -0.602 174.878 175.510 -0.050 0.000 1.914 102 N CA -0.245 52.771 53.050 -0.057 0.000 0.893 102 N CB 0.903 39.345 38.487 -0.075 0.000 1.322 102 N HN 0.404 nan 8.380 nan 0.000 0.490 103 K N 1.976 122.363 120.400 -0.022 0.000 2.285 103 K HA 0.326 4.646 4.320 -0.000 0.000 0.286 103 K C -0.702 175.895 176.600 -0.005 0.000 1.072 103 K CA -0.195 56.091 56.287 -0.002 0.000 0.913 103 K CB 0.761 33.281 32.500 0.032 0.000 1.067 103 K HN 0.183 nan 8.250 nan 0.000 0.479 104 L N 5.704 126.909 121.223 -0.031 0.000 2.334 104 L HA 0.460 4.800 4.340 -0.000 0.000 0.275 104 L C -0.144 176.680 176.870 -0.075 0.000 1.036 104 L CA -0.999 53.772 54.840 -0.116 0.000 0.807 104 L CB 1.479 43.364 42.059 -0.289 0.000 1.231 104 L HN 0.611 nan 8.230 nan 0.000 0.438 105 I N 2.125 122.621 120.570 -0.125 0.000 2.336 105 I HA 0.293 4.462 4.170 -0.000 0.000 0.292 105 I C -0.773 175.267 176.117 -0.128 0.000 0.991 105 I CA -0.212 61.063 61.300 -0.040 0.000 1.227 105 I CB 1.241 39.235 38.000 -0.010 0.000 1.366 105 I HN 0.298 nan 8.210 nan 0.000 0.466 106 F N 3.347 123.270 119.950 -0.046 0.000 2.450 106 F HA 0.576 5.102 4.527 -0.000 0.000 0.332 106 F C 1.037 176.847 175.800 0.018 0.000 1.093 106 F CA -0.336 57.637 58.000 -0.045 0.000 1.003 106 F CB 1.677 40.585 39.000 -0.154 0.000 1.151 106 F HN 0.409 nan 8.300 nan 0.000 0.474 107 G N -0.090 108.860 108.800 0.250 0.000 2.621 107 G HA2 0.308 4.268 3.960 -0.000 0.000 0.271 107 G HA3 0.308 4.268 3.960 -0.000 0.000 0.271 107 G C 0.829 175.925 174.900 0.327 0.000 1.236 107 G CA 0.022 45.246 45.100 0.206 0.000 0.958 107 G HN 0.730 nan 8.290 nan 0.000 0.512 108 T N -2.831 111.870 114.554 0.244 0.000 3.118 108 T HA 0.384 4.734 4.350 -0.000 0.000 0.260 108 T C 1.246 176.134 174.700 0.313 0.000 1.139 108 T CA 0.926 63.187 62.100 0.268 0.000 1.085 108 T CB -0.583 68.376 68.868 0.151 0.000 0.934 108 T HN 2.285 nan 8.240 nan 0.000 0.518 109 G N 0.057 108.966 108.800 0.183 0.000 2.777 109 G HA2 0.033 3.992 3.960 -0.000 0.000 0.686 109 G HA3 0.033 3.992 3.960 -0.000 0.000 0.686 109 G C -0.583 174.243 174.900 -0.123 0.000 1.177 109 G CA -0.554 44.362 45.100 -0.306 0.000 0.775 109 G HN 0.551 nan 8.290 nan 0.000 0.613 110 T N 2.252 116.750 114.554 -0.093 0.000 2.840 110 T HA 0.521 4.871 4.350 -0.000 0.000 0.287 110 T C 0.181 174.906 174.700 0.041 0.000 0.991 110 T CA -0.446 61.668 62.100 0.024 0.000 0.964 110 T CB 1.641 70.571 68.868 0.103 0.000 0.954 110 T HN 1.026 nan 8.240 nan 0.000 0.438 111 L N 4.547 125.788 121.223 0.030 0.000 2.367 111 L HA 0.654 4.994 4.340 -0.000 0.000 0.275 111 L C -0.866 176.057 176.870 0.088 0.000 1.129 111 L CA -0.362 54.512 54.840 0.057 0.000 0.839 111 L CB 0.479 42.558 42.059 0.035 0.000 1.133 111 L HN 0.569 nan 8.230 nan 0.000 0.453 112 L N 4.529 125.840 121.223 0.146 0.000 2.362 112 L HA 0.658 4.998 4.340 -0.000 0.000 0.275 112 L C -0.620 176.313 176.870 0.105 0.000 0.998 112 L CA 0.305 55.213 54.840 0.113 0.000 0.820 112 L CB 2.026 44.163 42.059 0.130 0.000 1.270 112 L HN 0.664 nan 8.230 nan 0.000 0.415 113 S N 2.962 118.700 115.700 0.062 0.000 2.513 113 S HA 0.821 5.291 4.470 -0.000 0.000 0.299 113 S C -1.198 173.429 174.600 0.045 0.000 1.087 113 S CA -0.544 57.689 58.200 0.056 0.000 1.012 113 S CB 1.999 65.223 63.200 0.040 0.000 1.044 113 S HN 0.428 nan 8.310 nan 0.000 0.485 114 V N 3.322 123.265 119.914 0.048 0.000 2.409 114 V HA 0.422 4.542 4.120 -0.000 0.000 0.290 114 V C -0.139 175.973 176.094 0.029 0.000 1.017 114 V CA -0.787 61.536 62.300 0.038 0.000 0.841 114 V CB 1.457 33.309 31.823 0.048 0.000 1.003 114 V HN 0.756 nan 8.190 nan 0.000 0.426 115 K N 6.967 127.379 120.400 0.020 0.000 2.143 115 K HA 0.544 4.864 4.320 -0.000 0.000 0.272 115 K C -2.253 174.354 176.600 0.012 0.000 1.001 115 K CA -1.702 54.594 56.287 0.016 0.000 0.915 115 K CB 1.388 33.895 32.500 0.012 0.000 1.047 115 K HN 0.350 nan 8.250 nan 0.000 0.458 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 63.104 63.100 0.007 0.000 0.800 116 P CB 0.000 31.704 31.700 0.006 0.000 0.726