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 1zhq_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASYKVNIPAG PLWSNAEAQQ VGPKIAAAHQ GNFTGQWTTV VESAMSVVEV DATA SEQUENCE ELQVENTGIH EFKTDVLAGP LWSNDEAQKL GPQIAASYGA EFTGQWRTIV DATA SEQUENCE EGVMSVIQIK YTF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.662 177.584 0.131 0.000 1.274 1 A CA 0.000 52.090 52.037 0.088 0.000 0.836 1 A CB 0.000 19.049 19.000 0.082 0.000 0.831 2 S N -0.469 115.315 115.700 0.140 0.000 2.661 2 S HA 1.007 5.477 4.470 -0.001 0.000 0.285 2 S C -0.750 174.001 174.600 0.252 0.000 1.138 2 S CA -0.108 58.188 58.200 0.160 0.000 0.855 2 S CB 1.729 64.959 63.200 0.049 0.000 1.136 2 S HN 2.180 nan 8.310 nan 0.000 0.484 3 Y N -1.752 118.566 120.300 0.030 0.000 2.689 3 Y HA 0.808 5.357 4.550 -0.001 0.000 0.333 3 Y C -1.588 174.328 175.900 0.026 0.000 1.208 3 Y CA -1.286 56.828 58.100 0.024 0.000 1.055 3 Y CB 0.637 39.110 38.460 0.022 0.000 1.304 3 Y HN 0.772 nan 8.280 nan 0.000 0.455 4 K N 1.624 122.052 120.400 0.046 0.000 2.318 4 K HA 0.819 5.139 4.320 -0.001 0.000 0.249 4 K C -1.376 175.255 176.600 0.051 0.000 0.942 4 K CA -1.020 55.243 56.287 -0.040 0.000 0.808 4 K CB 3.082 35.580 32.500 -0.003 0.000 1.189 4 K HN 0.790 nan 8.250 nan 0.000 0.428 5 V N -1.661 118.254 119.914 0.002 0.000 3.147 5 V HA 0.507 4.626 4.120 -0.001 0.000 0.306 5 V C -1.233 174.867 176.094 0.009 0.000 1.209 5 V CA -1.232 61.091 62.300 0.038 0.000 1.023 5 V CB 2.033 33.897 31.823 0.068 0.000 1.059 5 V HN 0.643 nan 8.190 nan 0.000 0.435 6 N N 1.612 120.319 118.700 0.012 0.000 2.479 6 N HA 0.671 5.411 4.740 -0.001 0.000 0.285 6 N C -0.918 174.573 175.510 -0.032 0.000 1.075 6 N CA -0.171 52.886 53.050 0.012 0.000 0.967 6 N CB 1.847 40.346 38.487 0.020 0.000 1.137 6 N HN 0.733 nan 8.380 nan 0.000 0.472 7 I N 2.368 122.905 120.570 -0.055 0.000 2.509 7 I HA 0.334 4.504 4.170 -0.001 0.000 0.293 7 I C -2.264 173.796 176.117 -0.094 0.000 1.020 7 I CA -2.318 58.901 61.300 -0.134 0.000 1.088 7 I CB 2.364 40.203 38.000 -0.268 0.000 1.267 7 I HN 0.124 nan 8.210 nan 0.000 0.430 8 P HA 0.077 nan 4.420 nan 0.000 0.269 8 P C -0.240 177.021 177.300 -0.065 0.000 1.209 8 P CA 0.059 63.124 63.100 -0.058 0.000 0.776 8 P CB 0.825 32.498 31.700 -0.045 0.000 0.876 9 A N 1.984 124.764 122.820 -0.066 0.000 2.671 9 A HA 0.592 4.912 4.320 -0.001 0.000 0.265 9 A C 0.775 178.303 177.584 -0.093 0.000 1.148 9 A CA 0.475 52.459 52.037 -0.089 0.000 0.977 9 A CB -0.520 18.400 19.000 -0.132 0.000 1.242 9 A HN 0.777 nan 8.150 nan 0.000 0.591 10 G N 0.473 109.225 108.800 -0.080 0.000 2.741 10 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.222 10 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.222 10 G C -3.013 171.787 174.900 -0.167 0.000 1.364 10 G CA -0.338 44.708 45.100 -0.091 0.000 0.866 10 G HN 0.430 nan 8.290 nan 0.000 0.555 11 P HA 0.442 nan 4.420 nan 0.000 0.276 11 P C -0.302 176.620 177.300 -0.630 0.000 1.235 11 P CA -0.013 62.769 63.100 -0.530 0.000 0.772 11 P CB 0.827 32.022 31.700 -0.843 0.000 0.871 12 L N 3.966 124.878 121.223 -0.519 0.000 2.319 12 L HA 0.334 4.673 4.340 -0.001 0.000 0.281 12 L C 0.747 177.411 176.870 -0.344 0.000 1.005 12 L CA -0.569 54.010 54.840 -0.435 0.000 0.828 12 L CB 1.324 43.093 42.059 -0.483 0.000 1.227 12 L HN 0.456 nan 8.230 nan 0.000 0.415 13 W N 1.466 122.759 121.300 -0.010 0.000 2.770 13 W HA 0.045 4.704 4.660 -0.001 0.000 0.256 13 W C 1.108 177.695 176.519 0.113 0.000 1.291 13 W CA 0.008 57.390 57.345 0.061 0.000 1.396 13 W CB 0.176 29.650 29.460 0.023 0.000 1.114 13 W HN 0.579 nan 8.180 nan 0.000 0.637 14 S N -1.738 114.099 115.700 0.228 0.000 2.615 14 S HA 0.158 4.628 4.470 -0.001 0.000 0.269 14 S C 0.414 175.089 174.600 0.126 0.000 1.161 14 S CA -0.650 57.703 58.200 0.254 0.000 0.817 14 S CB 1.007 64.317 63.200 0.183 0.000 1.131 14 S HN 0.089 nan 8.310 nan 0.000 0.467 15 N N 0.671 119.564 118.700 0.322 0.000 2.188 15 N HA -0.129 4.611 4.740 -0.001 0.000 0.184 15 N C 1.805 177.327 175.510 0.020 0.000 1.018 15 N CA 1.550 54.764 53.050 0.274 0.000 0.858 15 N CB -0.549 38.184 38.487 0.410 0.000 0.989 15 N HN 0.769 nan 8.380 nan 0.000 0.426 16 A N 1.121 123.968 122.820 0.045 0.000 1.940 16 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 16 A C 2.096 179.645 177.584 -0.059 0.000 1.176 16 A CA 1.566 53.608 52.037 0.008 0.000 0.631 16 A CB -0.634 18.383 19.000 0.028 0.000 0.814 16 A HN 0.608 nan 8.150 nan 0.000 0.446 17 E N -0.288 119.855 120.200 -0.095 0.000 2.107 17 E HA -0.034 4.315 4.350 -0.001 0.000 0.191 17 E C 2.124 178.548 176.600 -0.294 0.000 0.982 17 E CA 0.796 57.111 56.400 -0.141 0.000 0.809 17 E CB -0.224 29.428 29.700 -0.079 0.000 0.756 17 E HN 0.520 nan 8.360 nan 0.000 0.459 18 A N 0.991 123.498 122.820 -0.521 0.000 1.933 18 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 18 A C 2.092 179.398 177.584 -0.462 0.000 1.175 18 A CA 1.179 52.743 52.037 -0.788 0.000 0.628 18 A CB -0.338 17.583 19.000 -1.798 0.000 0.814 18 A HN 0.234 nan 8.150 nan 0.000 0.444 19 Q N -0.385 119.298 119.800 -0.195 0.000 2.297 19 Q HA -0.115 4.225 4.340 -0.001 0.000 0.204 19 Q C 1.935 177.908 176.000 -0.045 0.000 0.962 19 Q CA 1.298 57.123 55.803 0.035 0.000 0.879 19 Q CB -0.256 28.536 28.738 0.090 0.000 0.947 19 Q HN 0.828 nan 8.270 nan 0.000 0.462 20 Q N -0.645 119.081 119.800 -0.123 0.000 2.204 20 Q HA 0.000 4.340 4.340 -0.001 0.000 0.198 20 Q C 2.088 177.984 176.000 -0.173 0.000 0.946 20 Q CA 0.809 56.546 55.803 -0.109 0.000 0.859 20 Q CB 0.499 29.185 28.738 -0.087 0.000 0.946 20 Q HN 0.143 nan 8.270 nan 0.000 0.474 21 V N -0.012 119.745 119.914 -0.260 0.000 2.446 21 V HA -0.060 4.060 4.120 -0.001 0.000 0.244 21 V C 2.199 178.029 176.094 -0.439 0.000 1.039 21 V CA 1.629 63.753 62.300 -0.295 0.000 1.045 21 V CB -0.950 30.702 31.823 -0.284 0.000 0.681 21 V HN 0.469 nan 8.190 nan 0.000 0.459 22 G N 1.337 109.669 108.800 -0.780 0.000 2.513 22 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.219 22 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.219 22 G C -0.240 174.169 174.900 -0.819 0.000 1.160 22 G CA 1.390 45.644 45.100 -1.411 0.000 0.767 22 G HN 0.497 nan 8.290 nan 0.000 0.571 23 P HA -0.032 nan 4.420 nan 0.000 0.218 23 P C 1.843 179.091 177.300 -0.087 0.000 1.149 23 P CA 1.145 64.205 63.100 -0.066 0.000 0.817 23 P CB 0.114 31.827 31.700 0.021 0.000 0.785 24 K N -0.809 119.506 120.400 -0.141 0.000 2.116 24 K HA 0.028 4.347 4.320 -0.001 0.000 0.203 24 K C 1.959 178.504 176.600 -0.092 0.000 1.052 24 K CA 0.986 57.208 56.287 -0.109 0.000 0.952 24 K CB -1.010 31.421 32.500 -0.115 0.000 0.729 24 K HN 0.172 nan 8.250 nan 0.000 0.446 25 I N 1.412 121.913 120.570 -0.116 0.000 2.252 25 I HA -0.169 4.000 4.170 -0.001 0.000 0.245 25 I C 2.396 178.549 176.117 0.060 0.000 1.102 25 I CA 1.101 62.382 61.300 -0.031 0.000 1.385 25 I CB -1.377 36.562 38.000 -0.102 0.000 1.064 25 I HN -0.005 nan 8.210 nan 0.000 0.414 26 A N 1.080 123.898 122.820 -0.002 0.000 1.877 26 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 26 A C 2.590 180.205 177.584 0.051 0.000 1.186 26 A CA 2.119 54.192 52.037 0.059 0.000 0.620 26 A CB -0.822 18.235 19.000 0.096 0.000 0.822 26 A HN 0.415 nan 8.150 nan 0.000 0.443 27 A N -0.186 122.633 122.820 -0.002 0.000 1.902 27 A HA 0.143 4.462 4.320 -0.001 0.000 0.217 27 A C 2.449 179.970 177.584 -0.105 0.000 1.181 27 A CA 2.067 54.076 52.037 -0.045 0.000 0.623 27 A CB -0.966 17.994 19.000 -0.067 0.000 0.818 27 A HN 1.140 nan 8.150 nan 0.000 0.443 28 A N -1.782 120.967 122.820 -0.118 0.000 2.067 28 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 28 A C 1.600 178.931 177.584 -0.421 0.000 1.158 28 A CA 1.211 53.086 52.037 -0.270 0.000 0.661 28 A CB -0.605 18.250 19.000 -0.243 0.000 0.801 28 A HN 0.675 nan 8.150 nan 0.000 0.452 29 H N -0.914 118.109 119.070 -0.078 0.000 2.486 29 H HA 0.201 4.756 4.556 -0.001 0.000 0.284 29 H C -0.279 175.046 175.328 -0.005 0.000 1.103 29 H CA 0.204 56.237 56.048 -0.025 0.000 1.089 29 H CB 0.036 29.799 29.762 0.001 0.000 1.603 29 H HN 0.645 nan 8.280 nan 0.000 0.557 30 Q N -0.107 119.703 119.800 0.016 0.000 2.457 30 Q HA -0.151 4.188 4.340 -0.001 0.000 0.283 30 Q C 0.459 176.491 176.000 0.054 0.000 1.234 30 Q CA 0.668 56.493 55.803 0.036 0.000 0.877 30 Q CB -1.258 27.529 28.738 0.083 0.000 1.250 30 Q HN 0.646 nan 8.270 nan 0.000 0.481 31 G N -0.268 108.561 108.800 0.048 0.000 3.176 31 G HA2 0.629 4.589 3.960 -0.001 0.000 0.272 31 G HA3 0.629 4.589 3.960 -0.001 0.000 0.272 31 G C -0.970 173.954 174.900 0.041 0.000 1.349 31 G CA -0.661 44.456 45.100 0.029 0.000 0.953 31 G HN 0.088 nan 8.290 nan 0.000 0.559 32 N N -0.040 118.684 118.700 0.040 0.000 2.354 32 N HA 0.286 5.026 4.740 -0.001 0.000 0.287 32 N C -1.446 174.136 175.510 0.119 0.000 1.016 32 N CA -0.461 52.629 53.050 0.067 0.000 0.871 32 N CB 2.534 41.039 38.487 0.031 0.000 1.299 32 N HN 0.326 nan 8.380 nan 0.000 0.482 33 F N 2.548 122.488 119.950 -0.017 0.000 2.538 33 F HA 0.047 4.574 4.527 -0.001 0.000 0.371 33 F C 1.814 177.613 175.800 -0.002 0.000 1.087 33 F CA -0.159 57.833 58.000 -0.012 0.000 1.250 33 F CB 0.558 39.547 39.000 -0.018 0.000 1.110 33 F HN 0.498 nan 8.300 nan 0.000 0.570 34 T N 1.680 116.002 114.554 -0.386 0.000 3.100 34 T HA 0.299 4.649 4.350 -0.001 0.000 0.253 34 T C 1.479 175.750 174.700 -0.716 0.000 1.118 34 T CA 0.515 62.365 62.100 -0.418 0.000 1.058 34 T CB -0.382 68.365 68.868 -0.201 0.000 0.953 34 T HN 1.447 nan 8.240 nan 0.000 0.515 35 G N 0.688 108.440 108.800 -1.748 0.000 2.234 35 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.235 35 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.235 35 G C -0.063 174.603 174.900 -0.391 0.000 0.997 35 G CA -0.048 44.311 45.100 -1.236 0.000 0.623 35 G HN 0.659 nan 8.290 nan 0.000 0.514 36 Q N 0.187 119.845 119.800 -0.236 0.000 2.259 36 Q HA 0.570 4.909 4.340 -0.001 0.000 0.249 36 Q C 0.110 176.358 176.000 0.413 0.000 0.914 36 Q CA -0.202 55.662 55.803 0.102 0.000 0.904 36 Q CB 1.115 29.857 28.738 0.006 0.000 1.213 36 Q HN 0.665 nan 8.270 nan 0.000 0.428 37 W N 0.181 121.545 121.300 0.106 0.000 3.066 37 W HA 0.580 5.240 4.660 -0.001 0.000 0.330 37 W C -1.892 174.652 176.519 0.040 0.000 1.253 37 W CA -0.821 56.591 57.345 0.111 0.000 1.187 37 W CB 0.721 30.275 29.460 0.157 0.000 1.434 37 W HN 0.449 nan 8.180 nan 0.000 0.572 38 T N 1.281 115.860 114.554 0.042 0.000 2.933 38 T HA 0.389 4.739 4.350 -0.001 0.000 0.305 38 T C -0.946 173.740 174.700 -0.022 0.000 1.092 38 T CA -0.469 61.525 62.100 -0.177 0.000 1.008 38 T CB 2.222 71.032 68.868 -0.097 0.000 1.102 38 T HN 0.360 nan 8.240 nan 0.000 0.469 39 T N 2.374 116.860 114.554 -0.115 0.000 2.744 39 T HA 0.350 4.700 4.350 -0.001 0.000 0.291 39 T C 1.599 176.271 174.700 -0.047 0.000 0.957 39 T CA -0.461 61.627 62.100 -0.020 0.000 1.002 39 T CB 0.727 69.581 68.868 -0.024 0.000 0.919 39 T HN 0.563 nan 8.240 nan 0.000 0.468 40 V N 2.158 122.053 119.914 -0.031 0.000 3.307 40 V HA 0.368 4.488 4.120 -0.001 0.000 0.253 40 V C 0.403 176.478 176.094 -0.031 0.000 1.149 40 V CA 0.174 62.455 62.300 -0.032 0.000 1.112 40 V CB 0.090 31.899 31.823 -0.023 0.000 0.777 40 V HN 0.509 nan 8.190 nan 0.000 0.464 41 V N 1.654 121.545 119.914 -0.038 0.000 2.488 41 V HA 0.352 4.471 4.120 -0.001 0.000 0.293 41 V C -0.117 175.952 176.094 -0.042 0.000 1.027 41 V CA -0.732 61.549 62.300 -0.032 0.000 0.862 41 V CB 1.465 33.271 31.823 -0.029 0.000 1.008 41 V HN 0.543 nan 8.190 nan 0.000 0.428 42 E N 3.257 123.444 120.200 -0.023 0.000 2.652 42 E HA -0.005 4.344 4.350 -0.001 0.000 0.255 42 E C 0.746 177.342 176.600 -0.006 0.000 0.952 42 E CA 1.059 57.453 56.400 -0.010 0.000 0.947 42 E CB 0.258 29.969 29.700 0.019 0.000 0.912 42 E HN 0.874 nan 8.360 nan 0.000 0.489 43 S N 1.684 117.358 115.700 -0.045 0.000 3.380 43 S HA -0.290 4.179 4.470 -0.001 0.000 0.300 43 S C 0.260 174.798 174.600 -0.103 0.000 1.255 43 S CA 0.915 59.097 58.200 -0.030 0.000 0.963 43 S CB -1.453 61.903 63.200 0.259 0.000 1.106 43 S HN 0.818 nan 8.310 nan 0.000 0.629 44 A N -1.670 121.053 122.820 -0.163 0.000 1.999 44 A HA 0.734 5.054 4.320 -0.001 0.000 0.190 44 A C 0.081 177.588 177.584 -0.128 0.000 1.737 44 A CA 0.850 52.826 52.037 -0.102 0.000 1.257 44 A CB 0.557 19.542 19.000 -0.024 0.000 1.401 44 A HN 0.600 nan 8.150 nan 0.000 0.430 45 M N 0.297 119.817 119.600 -0.134 0.000 2.322 45 M HA 0.670 5.150 4.480 -0.001 0.000 0.285 45 M C -1.896 174.355 176.300 -0.082 0.000 1.119 45 M CA -0.183 55.056 55.300 -0.102 0.000 0.953 45 M CB 2.089 34.655 32.600 -0.056 0.000 1.701 45 M HN 0.021 nan 8.290 nan 0.000 0.479 46 S N 2.194 117.856 115.700 -0.064 0.000 2.599 46 S HA 0.967 5.437 4.470 -0.001 0.000 0.287 46 S C -1.334 173.287 174.600 0.035 0.000 1.105 46 S CA -0.718 57.500 58.200 0.030 0.000 0.899 46 S CB 2.077 65.333 63.200 0.093 0.000 1.100 46 S HN 1.022 nan 8.310 nan 0.000 0.482 47 V N -0.462 119.512 119.914 0.099 0.000 2.876 47 V HA 0.974 5.093 4.120 -0.001 0.000 0.312 47 V C -0.543 175.647 176.094 0.161 0.000 1.085 47 V CA -0.957 61.385 62.300 0.070 0.000 0.945 47 V CB 1.295 33.141 31.823 0.038 0.000 1.017 47 V HN 0.811 nan 8.190 nan 0.000 0.428 48 V N 0.205 120.186 119.914 0.111 0.000 2.628 48 V HA 0.681 4.800 4.120 -0.001 0.000 0.306 48 V C -0.171 176.053 176.094 0.217 0.000 1.045 48 V CA -0.581 61.853 62.300 0.224 0.000 0.905 48 V CB 1.588 33.406 31.823 -0.008 0.000 0.997 48 V HN 1.168 nan 8.190 nan 0.000 0.436 49 E N 2.505 122.893 120.200 0.313 0.000 2.259 49 E HA 0.556 4.906 4.350 -0.001 0.000 0.281 49 E C -1.318 175.395 176.600 0.189 0.000 1.037 49 E CA -0.438 56.064 56.400 0.171 0.000 0.854 49 E CB 1.604 31.364 29.700 0.100 0.000 1.051 49 E HN 0.719 nan 8.360 nan 0.000 0.409 50 V N 4.664 124.626 119.914 0.080 0.000 2.540 50 V HA 0.205 4.324 4.120 -0.001 0.000 0.302 50 V C -0.278 175.786 176.094 -0.051 0.000 1.035 50 V CA -0.820 61.510 62.300 0.051 0.000 0.873 50 V CB 1.688 33.523 31.823 0.019 0.000 0.992 50 V HN 0.746 nan 8.190 nan 0.000 0.428 51 E N 4.500 124.668 120.200 -0.054 0.000 2.194 51 E HA 0.555 4.905 4.350 -0.001 0.000 0.284 51 E C -1.346 175.149 176.600 -0.176 0.000 1.035 51 E CA -0.359 55.966 56.400 -0.124 0.000 0.836 51 E CB 0.900 30.561 29.700 -0.065 0.000 1.070 51 E HN 0.563 nan 8.360 nan 0.000 0.401 52 L N 3.019 124.005 121.223 -0.395 0.000 2.322 52 L HA 0.374 4.714 4.340 -0.001 0.000 0.269 52 L C 0.051 176.769 176.870 -0.254 0.000 1.012 52 L CA -1.227 53.390 54.840 -0.372 0.000 0.815 52 L CB 1.805 43.513 42.059 -0.585 0.000 1.295 52 L HN 0.457 nan 8.230 nan 0.000 0.438 53 Q N 0.494 120.284 119.800 -0.017 0.000 2.235 53 Q HA 0.202 4.541 4.340 -0.001 0.000 0.250 53 Q C 0.876 177.037 176.000 0.267 0.000 0.909 53 Q CA -0.297 55.574 55.803 0.114 0.000 0.910 53 Q CB 2.258 31.060 28.738 0.106 0.000 1.223 53 Q HN 0.459 nan 8.270 nan 0.000 0.432 54 V N 1.357 121.448 119.914 0.296 0.000 2.332 54 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 54 V C 0.922 177.130 176.094 0.190 0.000 1.055 54 V CA 1.858 64.321 62.300 0.272 0.000 1.038 54 V CB -0.167 31.743 31.823 0.145 0.000 0.651 54 V HN 0.748 nan 8.190 nan 0.000 0.450 55 E N 0.494 120.785 120.200 0.151 0.000 2.224 55 E HA 0.248 4.598 4.350 -0.001 0.000 0.265 55 E C -0.923 175.754 176.600 0.129 0.000 0.878 55 E CA -0.680 55.796 56.400 0.127 0.000 0.759 55 E CB 0.989 30.745 29.700 0.093 0.000 1.164 55 E HN 0.288 nan 8.360 nan 0.000 0.414 56 N N 3.104 121.891 118.700 0.146 0.000 2.444 56 N HA 0.206 4.945 4.740 -0.001 0.000 0.271 56 N C -0.598 174.992 175.510 0.134 0.000 1.069 56 N CA 0.052 53.195 53.050 0.155 0.000 0.965 56 N CB 1.673 40.283 38.487 0.205 0.000 1.092 56 N HN 0.615 nan 8.380 nan 0.000 0.476 57 T N -1.356 113.267 114.554 0.116 0.000 2.926 57 T HA 0.921 5.271 4.350 -0.001 0.000 0.289 57 T C 0.348 175.099 174.700 0.084 0.000 1.054 57 T CA -0.881 61.270 62.100 0.085 0.000 1.015 57 T CB 2.284 71.189 68.868 0.061 0.000 1.167 57 T HN 0.558 nan 8.240 nan 0.000 0.526 58 G N -0.265 108.556 108.800 0.036 0.000 2.337 58 G HA2 0.333 4.292 3.960 -0.001 0.000 0.298 58 G HA3 0.333 4.292 3.960 -0.001 0.000 0.298 58 G C -0.073 174.765 174.900 -0.103 0.000 1.335 58 G CA -0.310 44.791 45.100 0.003 0.000 0.875 58 G HN 1.396 nan 8.290 nan 0.000 0.579 59 I N -2.115 118.303 120.570 -0.253 0.000 3.956 59 I HA 0.454 4.624 4.170 -0.001 0.000 0.333 59 I C 0.301 176.091 176.117 -0.545 0.000 1.302 59 I CA -0.303 60.768 61.300 -0.382 0.000 1.122 59 I CB -0.116 37.631 38.000 -0.422 0.000 1.013 59 I HN 0.312 nan 8.210 nan 0.000 0.405 60 H N 1.689 120.524 119.070 -0.392 0.000 2.616 60 H HA 0.739 5.295 4.556 -0.001 0.000 0.353 60 H C -0.782 174.212 175.328 -0.556 0.000 1.170 60 H CA -0.703 54.986 56.048 -0.598 0.000 1.212 60 H CB 1.327 30.365 29.762 -1.207 0.000 1.653 60 H HN 0.272 nan 8.280 nan 0.000 0.537 61 E N 0.743 120.869 120.200 -0.124 0.000 2.390 61 E HA 0.531 4.880 4.350 -0.001 0.000 0.277 61 E C -1.809 175.041 176.600 0.416 0.000 0.939 61 E CA -1.084 55.400 56.400 0.140 0.000 0.769 61 E CB 2.061 31.814 29.700 0.089 0.000 1.251 61 E HN 0.413 nan 8.360 nan 0.000 0.450 62 F N 0.935 121.101 119.950 0.361 0.000 2.585 62 F HA 0.511 5.038 4.527 -0.001 0.000 0.319 62 F C -1.334 174.629 175.800 0.271 0.000 1.165 62 F CA -0.625 57.575 58.000 0.333 0.000 0.949 62 F CB 1.771 41.013 39.000 0.404 0.000 1.218 62 F HN 0.444 nan 8.300 nan 0.000 0.453 63 K N 3.851 123.948 120.400 -0.504 0.000 2.159 63 K HA 0.687 5.007 4.320 -0.001 0.000 0.266 63 K C -0.670 175.546 176.600 -0.640 0.000 0.975 63 K CA -0.664 55.378 56.287 -0.409 0.000 0.865 63 K CB 2.070 34.422 32.500 -0.246 0.000 1.087 63 K HN 0.714 nan 8.250 nan 0.000 0.446 64 T N 0.777 115.132 114.554 -0.332 0.000 2.769 64 T HA 0.211 4.560 4.350 -0.001 0.000 0.306 64 T C -1.860 172.770 174.700 -0.117 0.000 1.400 64 T CA -0.858 61.117 62.100 -0.209 0.000 1.007 64 T CB 1.270 70.126 68.868 -0.020 0.000 1.392 64 T HN 0.403 nan 8.240 nan 0.000 0.500 65 D N 1.437 121.795 120.400 -0.070 0.000 2.168 65 D HA 0.607 5.247 4.640 -0.001 0.000 0.246 65 D C -0.081 176.171 176.300 -0.080 0.000 1.050 65 D CA -0.055 53.907 54.000 -0.063 0.000 0.857 65 D CB 1.779 42.560 40.800 -0.030 0.000 1.169 65 D HN 0.575 nan 8.370 nan 0.000 0.453 66 V N -1.327 118.496 119.914 -0.152 0.000 3.130 66 V HA 0.533 4.652 4.120 -0.001 0.000 0.310 66 V C -0.062 175.974 176.094 -0.097 0.000 1.158 66 V CA -1.191 60.985 62.300 -0.206 0.000 1.029 66 V CB 1.366 32.765 31.823 -0.707 0.000 1.057 66 V HN 0.381 nan 8.190 nan 0.000 0.436 67 L N 1.804 123.052 121.223 0.040 0.000 2.485 67 L HA 0.454 4.794 4.340 -0.001 0.000 0.275 67 L C 1.096 178.041 176.870 0.125 0.000 1.207 67 L CA 0.690 55.588 54.840 0.098 0.000 0.855 67 L CB 0.980 43.123 42.059 0.140 0.000 1.114 67 L HN 1.029 nan 8.230 nan 0.000 0.485 68 A N 2.167 125.028 122.820 0.069 0.000 2.585 68 A HA 0.543 4.863 4.320 -0.001 0.000 0.266 68 A C 0.722 178.308 177.584 0.003 0.000 1.178 68 A CA 0.296 52.356 52.037 0.040 0.000 0.966 68 A CB 0.200 19.188 19.000 -0.020 0.000 1.170 68 A HN 1.028 nan 8.150 nan 0.000 0.558 69 G N 0.438 109.245 108.800 0.012 0.000 2.828 69 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.463 69 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.463 69 G C -3.009 171.850 174.900 -0.069 0.000 1.394 69 G CA -0.375 44.716 45.100 -0.015 0.000 0.862 69 G HN 0.365 nan 8.290 nan 0.000 0.540 70 P HA 0.463 nan 4.420 nan 0.000 0.276 70 P C -0.338 176.769 177.300 -0.320 0.000 1.230 70 P CA 0.048 62.980 63.100 -0.279 0.000 0.776 70 P CB 0.840 32.355 31.700 -0.307 0.000 0.888 71 L N 3.669 124.655 121.223 -0.396 0.000 2.404 71 L HA 0.335 4.675 4.340 -0.001 0.000 0.272 71 L C 0.484 177.172 176.870 -0.303 0.000 0.980 71 L CA -0.530 54.108 54.840 -0.336 0.000 0.836 71 L CB 1.814 43.596 42.059 -0.462 0.000 1.238 71 L HN 0.432 nan 8.230 nan 0.000 0.408 72 W N 1.341 122.626 121.300 -0.025 0.000 3.003 72 W HA 0.097 4.757 4.660 -0.000 0.000 0.257 72 W C 1.052 177.638 176.519 0.112 0.000 1.308 72 W CA -0.030 57.351 57.345 0.060 0.000 1.529 72 W CB 0.376 29.850 29.460 0.025 0.000 1.115 72 W HN 0.555 nan 8.180 nan 0.000 0.659 73 S N -1.878 113.955 115.700 0.221 0.000 2.588 73 S HA 0.176 4.645 4.470 -0.001 0.000 0.269 73 S C 0.326 175.012 174.600 0.143 0.000 1.157 73 S CA -0.708 57.644 58.200 0.253 0.000 0.824 73 S CB 1.030 64.337 63.200 0.178 0.000 1.126 73 S HN 0.128 nan 8.310 nan 0.000 0.464 74 N N 0.501 119.426 118.700 0.374 0.000 2.120 74 N HA -0.184 4.556 4.740 -0.001 0.000 0.188 74 N C 0.557 176.106 175.510 0.064 0.000 1.024 74 N CA 1.857 55.134 53.050 0.377 0.000 0.852 74 N CB -0.322 38.416 38.487 0.419 0.000 1.003 74 N HN 0.645 nan 8.380 nan 0.000 0.424 75 D N 0.832 121.271 120.400 0.066 0.000 2.123 75 D HA -0.181 4.459 4.640 -0.001 0.000 0.196 75 D C 1.703 177.970 176.300 -0.055 0.000 0.992 75 D CA 0.921 54.932 54.000 0.019 0.000 0.833 75 D CB -0.318 40.502 40.800 0.034 0.000 0.954 75 D HN 0.480 nan 8.370 nan 0.000 0.455 76 E N 0.116 120.261 120.200 -0.091 0.000 2.072 76 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 76 E C 1.972 178.394 176.600 -0.296 0.000 0.985 76 E CA 0.892 57.207 56.400 -0.142 0.000 0.801 76 E CB 0.034 29.682 29.700 -0.087 0.000 0.750 76 E HN 0.169 nan 8.360 nan 0.000 0.452 77 A N 0.905 123.404 122.820 -0.534 0.000 1.933 77 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 77 A C 2.096 179.399 177.584 -0.468 0.000 1.175 77 A CA 1.192 52.736 52.037 -0.822 0.000 0.628 77 A CB -0.343 17.494 19.000 -1.938 0.000 0.814 77 A HN 0.226 nan 8.150 nan 0.000 0.444 78 Q N -0.372 119.321 119.800 -0.178 0.000 2.230 78 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 78 Q C 1.950 177.941 176.000 -0.015 0.000 0.963 78 Q CA 1.639 57.481 55.803 0.065 0.000 0.866 78 Q CB -0.272 28.536 28.738 0.117 0.000 0.931 78 Q HN 0.828 nan 8.270 nan 0.000 0.452 79 K N 0.417 120.763 120.400 -0.091 0.000 2.076 79 K HA 0.012 4.331 4.320 -0.001 0.000 0.204 79 K C 1.900 178.426 176.600 -0.124 0.000 1.051 79 K CA 0.505 56.746 56.287 -0.077 0.000 0.949 79 K CB 0.173 32.634 32.500 -0.065 0.000 0.726 79 K HN 0.126 nan 8.250 nan 0.000 0.443 80 L N -0.143 120.957 121.223 -0.205 0.000 2.416 80 L HA 0.121 4.460 4.340 -0.001 0.000 0.216 80 L C 2.408 179.076 176.870 -0.336 0.000 1.098 80 L CA 0.476 55.184 54.840 -0.221 0.000 0.840 80 L CB -0.362 41.576 42.059 -0.202 0.000 0.981 80 L HN 0.353 nan 8.230 nan 0.000 0.462 81 G N 1.808 110.242 108.800 -0.610 0.000 2.574 81 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.220 81 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.220 81 G C -0.699 173.843 174.900 -0.596 0.000 1.173 81 G CA 1.004 45.405 45.100 -1.165 0.000 0.772 81 G HN 0.299 nan 8.290 nan 0.000 0.585 82 P HA -0.085 nan 4.420 nan 0.000 0.215 82 P C 1.965 179.258 177.300 -0.013 0.000 1.157 82 P CA 1.483 64.593 63.100 0.017 0.000 0.868 82 P CB -0.061 31.677 31.700 0.063 0.000 0.788 83 Q N -1.129 118.639 119.800 -0.053 0.000 2.123 83 Q HA -0.059 4.281 4.340 -0.001 0.000 0.199 83 Q C 2.158 178.147 176.000 -0.017 0.000 0.966 83 Q CA 0.993 56.778 55.803 -0.030 0.000 0.845 83 Q CB -0.483 28.229 28.738 -0.042 0.000 0.907 83 Q HN 0.276 nan 8.270 nan 0.000 0.439 84 I N 0.529 121.065 120.570 -0.057 0.000 2.226 84 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 84 I C 2.365 178.566 176.117 0.140 0.000 1.100 84 I CA 0.938 62.244 61.300 0.011 0.000 1.374 84 I CB -0.349 37.614 38.000 -0.061 0.000 1.057 84 I HN 0.164 nan 8.210 nan 0.000 0.413 85 A N 0.786 123.647 122.820 0.069 0.000 1.898 85 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 85 A C 2.563 180.248 177.584 0.169 0.000 1.181 85 A CA 1.695 53.810 52.037 0.130 0.000 0.620 85 A CB -0.817 18.248 19.000 0.109 0.000 0.819 85 A HN 0.416 nan 8.150 nan 0.000 0.442 86 A N 0.495 123.382 122.820 0.113 0.000 1.940 86 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 86 A C 2.443 180.102 177.584 0.124 0.000 1.176 86 A CA 2.365 54.467 52.037 0.108 0.000 0.631 86 A CB -1.016 18.020 19.000 0.060 0.000 0.814 86 A HN 1.110 nan 8.150 nan 0.000 0.446 87 S N -2.090 113.669 115.700 0.099 0.000 2.507 87 S HA -0.103 4.367 4.470 -0.001 0.000 0.235 87 S C 1.290 175.881 174.600 -0.015 0.000 0.988 87 S CA 1.089 59.301 58.200 0.019 0.000 0.944 87 S CB -0.625 62.534 63.200 -0.069 0.000 0.762 87 S HN 0.594 nan 8.310 nan 0.000 0.526 88 Y N 1.408 121.767 120.300 0.098 0.000 2.485 88 Y HA 0.427 4.977 4.550 -0.001 0.000 0.260 88 Y C 1.697 177.725 175.900 0.214 0.000 1.173 88 Y CA -0.254 57.937 58.100 0.151 0.000 1.252 88 Y CB 0.212 38.721 38.460 0.082 0.000 1.123 88 Y HN 0.376 nan 8.280 nan 0.000 0.524 89 G N 0.603 109.585 108.800 0.303 0.000 2.221 89 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.265 89 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.265 89 G C 0.093 175.154 174.900 0.267 0.000 1.041 89 G CA 0.271 45.547 45.100 0.294 0.000 0.807 89 G HN 0.667 nan 8.290 nan 0.000 0.502 90 A N -1.232 121.684 122.820 0.160 0.000 2.504 90 A HA 0.915 5.234 4.320 -0.001 0.000 0.285 90 A C -0.301 177.315 177.584 0.053 0.000 1.261 90 A CA -0.508 51.550 52.037 0.035 0.000 0.741 90 A CB 1.134 19.948 19.000 -0.310 0.000 1.327 90 A HN 0.339 nan 8.150 nan 0.000 0.441 91 E N -0.466 119.751 120.200 0.029 0.000 2.212 91 E HA 0.471 4.820 4.350 -0.001 0.000 0.270 91 E C -1.646 175.016 176.600 0.103 0.000 0.956 91 E CA -0.540 55.903 56.400 0.073 0.000 0.825 91 E CB 2.041 31.775 29.700 0.057 0.000 1.167 91 E HN 0.440 nan 8.360 nan 0.000 0.400 92 F N 2.134 122.066 119.950 -0.029 0.000 2.411 92 F HA 0.122 4.649 4.527 -0.001 0.000 0.350 92 F C 1.308 177.096 175.800 -0.019 0.000 1.114 92 F CA -0.510 57.471 58.000 -0.032 0.000 1.135 92 F CB 0.950 39.939 39.000 -0.019 0.000 1.120 92 F HN 0.441 nan 8.300 nan 0.000 0.495 93 T N 1.488 115.791 114.554 -0.419 0.000 3.023 93 T HA 0.260 4.610 4.350 -0.001 0.000 0.266 93 T C 1.476 175.741 174.700 -0.724 0.000 1.093 93 T CA 0.836 62.670 62.100 -0.442 0.000 1.129 93 T CB -0.307 68.406 68.868 -0.260 0.000 0.899 93 T HN 1.401 nan 8.240 nan 0.000 0.491 94 G N 0.238 108.083 108.800 -1.591 0.000 2.253 94 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.209 94 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.209 94 G C -0.080 174.589 174.900 -0.386 0.000 0.997 94 G CA -0.311 44.103 45.100 -1.142 0.000 0.640 94 G HN 0.596 nan 8.290 nan 0.000 0.496 95 Q N 0.317 119.961 119.800 -0.260 0.000 2.235 95 Q HA 0.624 4.964 4.340 -0.001 0.000 0.250 95 Q C 0.162 176.356 176.000 0.323 0.000 0.909 95 Q CA -0.140 55.684 55.803 0.034 0.000 0.910 95 Q CB 1.699 30.404 28.738 -0.056 0.000 1.223 95 Q HN 0.873 nan 8.270 nan 0.000 0.432 96 W N 1.214 122.567 121.300 0.088 0.000 3.057 96 W HA 0.626 5.285 4.660 -0.001 0.000 0.328 96 W C -1.606 174.934 176.519 0.035 0.000 1.232 96 W CA -0.883 56.523 57.345 0.102 0.000 1.187 96 W CB 0.870 30.436 29.460 0.176 0.000 1.417 96 W HN 0.723 nan 8.180 nan 0.000 0.569 97 R N 0.348 120.745 120.500 -0.171 0.000 2.664 97 R HA 0.519 4.859 4.340 -0.001 0.000 0.266 97 R C -1.535 174.708 176.300 -0.094 0.000 1.046 97 R CA -0.694 55.101 56.100 -0.508 0.000 0.885 97 R CB 1.473 31.559 30.300 -0.356 0.000 1.254 97 R HN 0.297 nan 8.270 nan 0.000 0.465 98 T N 2.650 117.121 114.554 -0.137 0.000 2.832 98 T HA 0.273 4.623 4.350 -0.001 0.000 0.296 98 T C 1.244 175.911 174.700 -0.054 0.000 0.968 98 T CA -0.478 61.617 62.100 -0.008 0.000 1.107 98 T CB 0.521 69.376 68.868 -0.023 0.000 0.916 98 T HN 0.598 nan 8.240 nan 0.000 0.517 99 I N 0.838 121.388 120.570 -0.034 0.000 3.708 99 I HA 0.406 4.576 4.170 -0.001 0.000 0.302 99 I C -0.177 175.920 176.117 -0.034 0.000 1.255 99 I CA -0.060 61.219 61.300 -0.034 0.000 1.362 99 I CB 0.549 38.538 38.000 -0.019 0.000 1.100 99 I HN 0.193 nan 8.210 nan 0.000 0.434 100 V N 2.754 122.642 119.914 -0.043 0.000 2.509 100 V HA 0.248 4.368 4.120 -0.001 0.000 0.289 100 V C -0.369 175.687 176.094 -0.062 0.000 1.026 100 V CA -0.718 61.559 62.300 -0.039 0.000 0.872 100 V CB 1.458 33.265 31.823 -0.027 0.000 1.017 100 V HN 0.219 nan 8.190 nan 0.000 0.436 101 E N 2.968 123.140 120.200 -0.046 0.000 2.608 101 E HA 0.189 4.538 4.350 -0.001 0.000 0.259 101 E C 1.375 177.941 176.600 -0.056 0.000 0.951 101 E CA 1.063 57.433 56.400 -0.049 0.000 0.945 101 E CB 0.413 30.115 29.700 0.002 0.000 0.916 101 E HN 1.151 nan 8.360 nan 0.000 0.477 102 G N 1.921 110.628 108.800 -0.154 0.000 2.175 102 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.265 102 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.265 102 G C 0.673 175.502 174.900 -0.118 0.000 0.979 102 G CA 0.542 45.575 45.100 -0.113 0.000 0.663 102 G HN 0.425 nan 8.290 nan 0.000 0.533 103 V N -1.627 118.188 119.914 -0.165 0.000 3.161 103 V HA 0.672 4.791 4.120 -0.001 0.000 0.221 103 V C 0.383 176.409 176.094 -0.114 0.000 1.296 103 V CA 1.711 63.958 62.300 -0.088 0.000 1.306 103 V CB 0.681 32.486 31.823 -0.029 0.000 1.171 103 V HN 0.424 nan 8.190 nan 0.000 0.513 104 M N 0.385 119.916 119.600 -0.115 0.000 2.470 104 M HA 0.685 5.165 4.480 -0.001 0.000 0.285 104 M C -0.776 175.487 176.300 -0.062 0.000 1.213 104 M CA -0.327 54.925 55.300 -0.079 0.000 0.901 104 M CB 2.194 34.777 32.600 -0.029 0.000 1.718 104 M HN 0.296 nan 8.290 nan 0.000 0.469 105 S N 2.769 118.455 115.700 -0.024 0.000 2.704 105 S HA 1.000 5.470 4.470 -0.001 0.000 0.296 105 S C -1.107 173.539 174.600 0.078 0.000 1.138 105 S CA -0.132 58.106 58.200 0.064 0.000 0.875 105 S CB 1.581 64.888 63.200 0.179 0.000 1.151 105 S HN 1.645 nan 8.310 nan 0.000 0.500 106 V N -0.684 119.308 119.914 0.131 0.000 3.007 106 V HA 0.859 4.979 4.120 -0.001 0.000 0.311 106 V C -0.612 175.587 176.094 0.174 0.000 1.120 106 V CA -1.110 61.247 62.300 0.094 0.000 0.980 106 V CB 1.015 32.865 31.823 0.044 0.000 1.033 106 V HN 1.230 nan 8.190 nan 0.000 0.429 107 I N 0.026 120.663 120.570 0.112 0.000 2.693 107 I HA 0.663 4.833 4.170 -0.001 0.000 0.303 107 I C -0.369 175.829 176.117 0.136 0.000 1.025 107 I CA -0.814 60.620 61.300 0.225 0.000 1.086 107 I CB 2.019 40.090 38.000 0.120 0.000 1.268 107 I HN 0.892 nan 8.210 nan 0.000 0.440 108 Q N 5.321 125.243 119.800 0.203 0.000 2.274 108 Q HA 0.569 4.908 4.340 -0.001 0.000 0.256 108 Q C -0.945 175.078 176.000 0.038 0.000 0.927 108 Q CA -0.683 55.144 55.803 0.041 0.000 0.939 108 Q CB 1.343 30.073 28.738 -0.013 0.000 1.201 108 Q HN 0.762 nan 8.270 nan 0.000 0.426 109 I N 0.168 120.682 120.570 -0.093 0.000 2.750 109 I HA 0.630 4.800 4.170 -0.001 0.000 0.308 109 I C -1.078 174.923 176.117 -0.193 0.000 1.016 109 I CA -1.096 60.117 61.300 -0.144 0.000 1.098 109 I CB 1.970 39.778 38.000 -0.321 0.000 1.279 109 I HN 0.455 nan 8.210 nan 0.000 0.454 110 K N 3.819 124.126 120.400 -0.155 0.000 2.502 110 K HA 0.414 4.734 4.320 -0.001 0.000 0.254 110 K C -1.959 174.640 176.600 -0.002 0.000 0.947 110 K CA -0.532 55.719 56.287 -0.061 0.000 0.834 110 K CB 1.285 33.777 32.500 -0.014 0.000 1.112 110 K HN 0.691 nan 8.250 nan 0.000 0.427 111 Y N 1.358 121.779 120.300 0.201 0.000 2.320 111 Y HA 0.236 4.786 4.550 -0.001 0.000 0.324 111 Y C 0.416 176.504 175.900 0.313 0.000 1.190 111 Y CA -0.168 58.099 58.100 0.278 0.000 1.215 111 Y CB 2.067 40.741 38.460 0.357 0.000 1.221 111 Y HN 0.412 nan 8.280 nan 0.000 0.486 112 T N 5.286 120.109 114.554 0.448 0.000 2.812 112 T HA 0.567 4.917 4.350 -0.001 0.000 0.282 112 T C -1.113 173.802 174.700 0.359 0.000 0.990 112 T CA -0.590 61.678 62.100 0.279 0.000 0.960 112 T CB 0.221 69.183 68.868 0.156 0.000 0.948 112 T HN 0.487 nan 8.240 nan 0.000 0.438 113 F N 0.000 120.067 119.950 0.195 0.000 2.286 113 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 113 F CA 0.000 58.099 58.000 0.165 0.000 1.383 113 F CB 0.000 39.049 39.000 0.081 0.000 1.145 113 F HN 0.000 nan 8.300 nan 0.000 0.574