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 1xd5_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDRLNSGHQL DTGGSLAEGG YLFIIQNDcN LVLYDNNRAV WASGTNGKAS DATA SEQUENCE GcVLKMQNDG NLVIYSGSRA IWASNTNRQN GNYYLILQRD RNVVIYDNSN DATA SEQUENCE NAIWATHTNV GN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.640 174.600 0.067 0.000 1.055 1 S CA 0.000 58.226 58.200 0.044 0.000 1.107 1 S CB 0.000 63.218 63.200 0.030 0.000 0.593 2 D N 1.053 121.490 120.400 0.062 0.000 2.349 2 D HA 0.167 4.847 4.640 0.066 0.000 0.214 2 D C 0.637 176.998 176.300 0.101 0.000 1.063 2 D CA 0.024 54.075 54.000 0.084 0.000 0.847 2 D CB -0.075 40.768 40.800 0.071 0.000 0.933 2 D HN 0.658 nan 8.370 nan 0.000 0.513 3 R N -0.783 119.772 120.500 0.091 0.000 2.774 3 R HA 0.649 5.029 4.340 0.066 0.000 0.272 3 R C -1.907 174.461 176.300 0.112 0.000 1.000 3 R CA -1.142 55.033 56.100 0.126 0.000 0.906 3 R CB 1.290 31.659 30.300 0.115 0.000 1.227 3 R HN 0.022 nan 8.270 nan 0.000 0.468 4 L N 2.143 123.463 121.223 0.163 0.000 2.404 4 L HA 0.460 4.839 4.340 0.066 0.000 0.272 4 L C -1.372 175.607 176.870 0.181 0.000 0.980 4 L CA -0.509 54.417 54.840 0.144 0.000 0.836 4 L CB 1.847 44.013 42.059 0.178 0.000 1.238 4 L HN 0.637 nan 8.230 nan 0.000 0.408 5 N N 1.934 120.688 118.700 0.090 0.000 2.503 5 N HA 0.273 5.052 4.740 0.066 0.000 0.267 5 N C -0.207 175.474 175.510 0.285 0.000 1.214 5 N CA -0.069 53.073 53.050 0.153 0.000 0.959 5 N CB 1.295 39.766 38.487 -0.028 0.000 1.142 5 N HN 0.744 nan 8.380 nan 0.000 0.455 6 S N -0.568 115.316 115.700 0.307 0.000 2.573 6 S HA 0.326 4.836 4.470 0.066 0.000 0.277 6 S C 1.294 176.076 174.600 0.304 0.000 1.346 6 S CA 0.165 58.541 58.200 0.292 0.000 1.034 6 S CB 0.733 64.117 63.200 0.306 0.000 0.879 6 S HN 0.895 nan 8.310 nan 0.000 0.528 7 G N 1.006 109.915 108.800 0.182 0.000 2.162 7 G HA2 -0.201 3.799 3.960 0.066 0.000 0.260 7 G HA3 -0.201 3.799 3.960 0.066 0.000 0.260 7 G C -0.133 174.675 174.900 -0.154 0.000 0.976 7 G CA 0.670 45.785 45.100 0.024 0.000 0.655 7 G HN 1.066 nan 8.290 nan 0.000 0.533 8 H N -0.411 118.708 119.070 0.081 0.000 2.771 8 H HA 0.751 5.346 4.556 0.066 0.000 0.367 8 H C 0.257 175.636 175.328 0.085 0.000 1.172 8 H CA -0.054 56.038 56.048 0.074 0.000 1.186 8 H CB 1.410 31.218 29.762 0.076 0.000 1.790 8 H HN 0.574 nan 8.280 nan 0.000 0.556 9 Q N 0.832 120.752 119.800 0.201 0.000 2.456 9 Q HA 0.538 4.918 4.340 0.066 0.000 0.283 9 Q C -1.723 174.359 176.000 0.137 0.000 1.084 9 Q CA -1.019 54.875 55.803 0.151 0.000 0.801 9 Q CB 2.101 30.903 28.738 0.106 0.000 1.434 9 Q HN 0.460 nan 8.270 nan 0.000 0.419 10 L N 2.113 123.410 121.223 0.123 0.000 2.275 10 L HA 0.377 4.757 4.340 0.066 0.000 0.288 10 L C 0.006 176.923 176.870 0.079 0.000 1.046 10 L CA -0.832 54.068 54.840 0.099 0.000 0.805 10 L CB 1.179 43.296 42.059 0.096 0.000 1.193 10 L HN 0.752 nan 8.230 nan 0.000 0.426 11 D N 1.506 121.945 120.400 0.065 0.000 2.371 11 D HA 0.038 4.717 4.640 0.066 0.000 0.242 11 D C -0.129 176.196 176.300 0.042 0.000 1.218 11 D CA -0.136 53.894 54.000 0.051 0.000 0.945 11 D CB 1.010 41.835 40.800 0.042 0.000 1.137 11 D HN 0.395 nan 8.370 nan 0.000 0.464 12 T N 0.847 115.422 114.554 0.034 0.000 2.905 12 T HA 0.381 4.771 4.350 0.066 0.000 0.299 12 T C 1.209 175.922 174.700 0.021 0.000 1.024 12 T CA 0.806 62.920 62.100 0.024 0.000 1.151 12 T CB 0.327 69.208 68.868 0.021 0.000 0.987 12 T HN 0.592 nan 8.240 nan 0.000 0.535 13 G N 2.394 111.204 108.800 0.016 0.000 2.205 13 G HA2 -0.183 3.817 3.960 0.066 0.000 0.261 13 G HA3 -0.183 3.817 3.960 0.066 0.000 0.261 13 G C 0.512 175.427 174.900 0.026 0.000 0.980 13 G CA -0.025 45.086 45.100 0.018 0.000 0.632 13 G HN 1.158 nan 8.290 nan 0.000 0.533 14 G N -0.263 108.556 108.800 0.032 0.000 2.572 14 G HA2 0.712 4.712 3.960 0.066 0.000 0.261 14 G HA3 0.712 4.712 3.960 0.066 0.000 0.261 14 G C 0.223 175.155 174.900 0.053 0.000 1.197 14 G CA 1.097 46.224 45.100 0.046 0.000 0.870 14 G HN 1.827 nan 8.290 nan 0.000 0.548 15 S N -0.587 115.160 115.700 0.078 0.000 2.588 15 S HA 0.611 5.121 4.470 0.066 0.000 0.269 15 S C -0.993 173.695 174.600 0.146 0.000 1.157 15 S CA -0.984 57.282 58.200 0.110 0.000 0.824 15 S CB 1.179 64.444 63.200 0.108 0.000 1.126 15 S HN 0.566 nan 8.310 nan 0.000 0.464 16 L N 1.226 122.579 121.223 0.216 0.000 2.334 16 L HA 0.897 5.276 4.340 0.066 0.000 0.275 16 L C 0.165 177.154 176.870 0.198 0.000 1.036 16 L CA -0.835 54.128 54.840 0.205 0.000 0.807 16 L CB 1.582 43.787 42.059 0.243 0.000 1.231 16 L HN 1.039 nan 8.230 nan 0.000 0.438 17 A N 2.009 124.919 122.820 0.150 0.000 2.515 17 A HA 0.763 5.123 4.320 0.066 0.000 0.298 17 A C -1.288 176.366 177.584 0.116 0.000 1.059 17 A CA -0.389 51.732 52.037 0.140 0.000 0.698 17 A CB 2.072 21.131 19.000 0.099 0.000 1.289 17 A HN 0.600 nan 8.150 nan 0.000 0.404 18 E N 0.789 121.062 120.200 0.121 0.000 2.448 18 E HA 0.500 4.890 4.350 0.066 0.000 0.288 18 E C 0.545 177.126 176.600 -0.032 0.000 0.936 18 E CA 0.742 57.189 56.400 0.078 0.000 0.809 18 E CB 0.671 30.460 29.700 0.148 0.000 1.408 18 E HN 2.173 nan 8.360 nan 0.000 0.393 19 G N 3.518 112.275 108.800 -0.072 0.000 2.629 19 G HA2 -0.362 3.638 3.960 0.066 0.000 0.313 19 G HA3 -0.362 3.638 3.960 0.066 0.000 0.313 19 G C 0.919 175.718 174.900 -0.169 0.000 1.217 19 G CA 0.387 45.394 45.100 -0.156 0.000 0.994 19 G HN 1.106 nan 8.290 nan 0.000 0.549 20 G N -0.307 108.295 108.800 -0.330 0.000 3.088 20 G HA2 0.462 4.462 3.960 0.066 0.000 0.212 20 G HA3 0.462 4.462 3.960 0.066 0.000 0.212 20 G C 0.344 175.225 174.900 -0.031 0.000 1.173 20 G CA 0.271 45.255 45.100 -0.194 0.000 0.779 20 G HN 0.616 nan 8.290 nan 0.000 0.540 21 Y N -0.569 119.778 120.300 0.078 0.000 2.330 21 Y HA 0.592 5.165 4.550 0.037 0.000 0.336 21 Y C -0.398 175.584 175.900 0.138 0.000 1.036 21 Y CA -1.349 56.815 58.100 0.107 0.000 1.125 21 Y CB 1.990 40.494 38.460 0.074 0.000 1.194 21 Y HN -0.075 nan 8.280 nan 0.000 0.469 22 L N 4.767 126.215 121.223 0.375 0.000 2.406 22 L HA 0.493 4.873 4.340 0.066 0.000 0.272 22 L C -2.003 175.107 176.870 0.399 0.000 0.980 22 L CA -0.660 54.378 54.840 0.329 0.000 0.831 22 L CB 1.177 43.406 42.059 0.283 0.000 1.253 22 L HN 0.532 nan 8.230 nan 0.000 0.406 23 F N 6.877 126.922 119.950 0.158 0.000 2.382 23 F HA 0.636 5.199 4.527 0.059 0.000 0.361 23 F C -0.860 175.013 175.800 0.121 0.000 1.109 23 F CA -0.673 57.395 58.000 0.115 0.000 1.031 23 F CB 1.001 40.038 39.000 0.062 0.000 1.234 23 F HN 0.441 nan 8.300 nan 0.000 0.445 24 I N 7.096 127.583 120.570 -0.138 0.000 2.545 24 I HA 0.476 4.686 4.170 0.066 0.000 0.292 24 I C -1.507 174.499 176.117 -0.186 0.000 1.040 24 I CA -1.172 60.085 61.300 -0.070 0.000 1.068 24 I CB 1.579 39.632 38.000 0.087 0.000 1.251 24 I HN 0.490 nan 8.210 nan 0.000 0.424 25 I N 7.277 127.770 120.570 -0.128 0.000 2.291 25 I HA 0.271 4.481 4.170 0.066 0.000 0.292 25 I C -0.090 175.999 176.117 -0.046 0.000 1.064 25 I CA 0.357 61.590 61.300 -0.111 0.000 1.269 25 I CB 0.538 38.495 38.000 -0.072 0.000 1.418 25 I HN 0.604 nan 8.210 nan 0.000 0.485 26 Q N 4.911 124.685 119.800 -0.044 0.000 2.256 26 Q HA 0.200 4.580 4.340 0.066 0.000 0.232 26 Q C 0.981 176.975 176.000 -0.010 0.000 0.965 26 Q CA -0.444 55.353 55.803 -0.009 0.000 0.908 26 Q CB 0.701 29.444 28.738 0.008 0.000 1.209 26 Q HN 0.662 nan 8.270 nan 0.000 0.489 27 N N 0.819 119.519 118.700 0.000 0.000 2.364 27 N HA -0.170 4.610 4.740 0.066 0.000 0.183 27 N C 0.553 176.061 175.510 -0.003 0.000 1.022 27 N CA 1.133 54.184 53.050 0.001 0.000 0.883 27 N CB 0.183 38.672 38.487 0.004 0.000 0.965 27 N HN 0.565 nan 8.380 nan 0.000 0.438 28 D N -0.496 119.899 120.400 -0.008 0.000 2.328 28 D HA -0.028 4.651 4.640 0.066 0.000 0.226 28 D C 0.885 177.169 176.300 -0.027 0.000 1.066 28 D CA -0.063 53.929 54.000 -0.014 0.000 0.861 28 D CB -0.736 40.056 40.800 -0.013 0.000 0.912 28 D HN 0.231 nan 8.370 nan 0.000 0.521 29 c N -0.265 118.316 118.600 -0.032 0.000 4.741 29 c HA -0.208 4.401 4.570 0.066 0.000 0.252 29 c C 0.214 174.249 174.090 -0.093 0.000 1.314 29 c CA 0.218 56.520 56.329 -0.045 0.000 1.567 29 c CB -3.004 39.491 42.510 -0.025 0.000 1.662 29 c HN 0.660 nan 8.230 nan 0.000 0.684 30 N N 0.173 118.810 118.700 -0.105 0.000 2.472 30 N HA 0.494 5.273 4.740 0.066 0.000 0.277 30 N C -0.430 174.958 175.510 -0.203 0.000 1.081 30 N CA -0.446 52.504 53.050 -0.166 0.000 0.973 30 N CB 0.513 38.920 38.487 -0.133 0.000 1.105 30 N HN 0.448 nan 8.380 nan 0.000 0.470 31 L N 5.287 126.324 121.223 -0.309 0.000 2.265 31 L HA 0.447 4.827 4.340 0.066 0.000 0.289 31 L C -1.256 175.448 176.870 -0.278 0.000 1.033 31 L CA -0.387 54.240 54.840 -0.355 0.000 0.814 31 L CB 1.029 42.816 42.059 -0.453 0.000 1.203 31 L HN 0.193 nan 8.230 nan 0.000 0.423 32 V N 5.653 125.401 119.914 -0.278 0.000 2.656 32 V HA 0.455 4.615 4.120 0.066 0.000 0.307 32 V C -0.659 175.356 176.094 -0.131 0.000 1.051 32 V CA -0.782 61.385 62.300 -0.222 0.000 0.893 32 V CB 1.822 33.389 31.823 -0.428 0.000 0.999 32 V HN 0.632 nan 8.190 nan 0.000 0.426 33 L N 4.973 126.255 121.223 0.098 0.000 2.264 33 L HA 0.605 4.984 4.340 0.066 0.000 0.289 33 L C -1.167 175.661 176.870 -0.069 0.000 1.044 33 L CA 0.043 55.008 54.840 0.208 0.000 0.807 33 L CB 0.557 42.807 42.059 0.319 0.000 1.192 33 L HN 0.550 nan 8.230 nan 0.000 0.425 34 Y N 2.818 123.233 120.300 0.191 0.000 2.387 34 Y HA 0.449 5.027 4.550 0.046 0.000 0.336 34 Y C -0.148 175.868 175.900 0.193 0.000 1.067 34 Y CA -0.617 57.575 58.100 0.153 0.000 1.114 34 Y CB 1.545 40.077 38.460 0.121 0.000 1.208 34 Y HN 0.538 nan 8.280 nan 0.000 0.458 35 D N 2.790 123.396 120.400 0.343 0.000 2.461 35 D HA 0.176 4.856 4.640 0.066 0.000 0.240 35 D C -0.835 175.628 176.300 0.271 0.000 1.094 35 D CA -0.591 53.622 54.000 0.356 0.000 0.868 35 D CB -0.155 40.793 40.800 0.248 0.000 1.062 35 D HN 0.715 nan 8.370 nan 0.000 0.530 36 N N 3.707 122.543 118.700 0.226 0.000 2.705 36 N HA -0.306 4.474 4.740 0.066 0.000 0.255 36 N C -0.395 175.180 175.510 0.109 0.000 1.008 36 N CA 0.884 54.007 53.050 0.121 0.000 0.742 36 N CB -1.095 37.442 38.487 0.084 0.000 0.906 36 N HN 0.635 nan 8.380 nan 0.000 0.541 37 N N -2.794 115.979 118.700 0.120 0.000 2.965 37 N HA -0.259 4.521 4.740 0.066 0.000 0.232 37 N C -0.093 175.533 175.510 0.193 0.000 0.913 37 N CA 1.330 54.406 53.050 0.043 0.000 0.981 37 N CB -0.512 37.961 38.487 -0.024 0.000 1.077 37 N HN 0.629 nan 8.380 nan 0.000 0.589 38 R N 1.059 121.723 120.500 0.273 0.000 2.255 38 R HA 0.687 5.067 4.340 0.066 0.000 0.326 38 R C -0.342 176.133 176.300 0.293 0.000 0.986 38 R CA -0.174 56.078 56.100 0.254 0.000 0.847 38 R CB 0.698 31.090 30.300 0.152 0.000 1.111 38 R HN 0.200 nan 8.270 nan 0.000 0.452 39 A N 3.805 126.758 122.820 0.222 0.000 2.492 39 A HA 0.172 4.532 4.320 0.066 0.000 0.254 39 A C 0.951 178.526 177.584 -0.015 0.000 1.091 39 A CA -0.214 51.776 52.037 -0.079 0.000 0.768 39 A CB 0.357 19.269 19.000 -0.147 0.000 1.028 39 A HN 0.773 nan 8.150 nan 0.000 0.498 40 V N -0.727 119.183 119.914 -0.007 0.000 3.548 40 V HA 0.486 4.645 4.120 0.066 0.000 0.279 40 V C -0.044 176.136 176.094 0.143 0.000 1.446 40 V CA -0.036 62.300 62.300 0.059 0.000 1.023 40 V CB -0.861 31.000 31.823 0.064 0.000 0.820 40 V HN 0.899 nan 8.190 nan 0.000 0.438 41 W N -0.077 121.164 121.300 -0.099 0.000 3.573 41 W HA 0.747 5.441 4.660 0.056 0.000 0.306 41 W C -1.243 175.211 176.519 -0.109 0.000 1.227 41 W CA 0.181 57.488 57.345 -0.063 0.000 1.212 41 W CB 1.543 30.996 29.460 -0.012 0.000 1.331 41 W HN 0.176 nan 8.180 nan 0.000 0.524 42 A N 2.350 124.723 122.820 -0.746 0.000 2.549 42 A HA 0.505 4.865 4.320 0.066 0.000 0.297 42 A C 0.438 177.260 177.584 -1.269 0.000 1.061 42 A CA -0.001 51.585 52.037 -0.753 0.000 0.690 42 A CB 1.346 20.093 19.000 -0.423 0.000 1.287 42 A HN 1.090 nan 8.150 nan 0.000 0.402 43 S N 0.624 115.704 115.700 -1.034 0.000 2.447 43 S HA 0.282 4.792 4.470 0.066 0.000 0.233 43 S C 1.435 175.728 174.600 -0.511 0.000 1.006 43 S CA 1.244 58.877 58.200 -0.945 0.000 0.957 43 S CB -0.318 62.129 63.200 -1.256 0.000 0.773 43 S HN 2.789 nan 8.310 nan 0.000 0.507 44 G N 1.299 109.853 108.800 -0.410 0.000 2.198 44 G HA2 -0.246 3.754 3.960 0.066 0.000 0.257 44 G HA3 -0.246 3.754 3.960 0.066 0.000 0.257 44 G C 0.398 175.203 174.900 -0.158 0.000 1.042 44 G CA 0.541 45.497 45.100 -0.239 0.000 0.791 44 G HN 1.154 nan 8.290 nan 0.000 0.502 45 T N -1.403 113.043 114.554 -0.181 0.000 3.174 45 T HA 0.277 4.667 4.350 0.066 0.000 0.269 45 T C 0.781 175.431 174.700 -0.083 0.000 1.017 45 T CA 0.160 62.197 62.100 -0.105 0.000 0.899 45 T CB -0.007 68.803 68.868 -0.097 0.000 1.077 45 T HN 0.734 nan 8.240 nan 0.000 0.552 46 N N 1.923 120.569 118.700 -0.090 0.000 2.412 46 N HA 0.189 4.969 4.740 0.066 0.000 0.258 46 N C 1.312 176.799 175.510 -0.039 0.000 1.236 46 N CA 0.930 53.943 53.050 -0.060 0.000 0.882 46 N CB 0.258 38.712 38.487 -0.056 0.000 1.066 46 N HN 0.503 nan 8.380 nan 0.000 0.465 47 G N 1.425 110.209 108.800 -0.026 0.000 2.184 47 G HA2 -0.316 3.684 3.960 0.066 0.000 0.264 47 G HA3 -0.316 3.684 3.960 0.066 0.000 0.264 47 G C 0.974 175.867 174.900 -0.011 0.000 0.975 47 G CA 0.401 45.491 45.100 -0.016 0.000 0.642 47 G HN 0.587 nan 8.290 nan 0.000 0.536 48 K N 0.015 120.408 120.400 -0.012 0.000 2.228 48 K HA 0.523 4.883 4.320 0.066 0.000 0.202 48 K C 1.271 177.874 176.600 0.005 0.000 1.051 48 K CA 1.490 57.776 56.287 -0.002 0.000 0.960 48 K CB 0.047 32.548 32.500 0.002 0.000 0.743 48 K HN 1.364 nan 8.250 nan 0.000 0.458 49 A N -0.036 122.786 122.820 0.004 0.000 2.540 49 A HA 0.521 4.881 4.320 0.066 0.000 0.291 49 A C -1.069 176.520 177.584 0.009 0.000 1.083 49 A CA -0.456 51.589 52.037 0.012 0.000 0.650 49 A CB 0.881 19.894 19.000 0.022 0.000 1.292 49 A HN 0.086 nan 8.150 nan 0.000 0.435 50 S N -1.115 114.594 115.700 0.015 0.000 2.634 50 S HA 0.698 5.208 4.470 0.066 0.000 0.296 50 S C 0.683 175.296 174.600 0.021 0.000 1.104 50 S CA 0.245 58.453 58.200 0.013 0.000 0.920 50 S CB 1.267 64.474 63.200 0.011 0.000 1.111 50 S HN 2.765 nan 8.310 nan 0.000 0.493 51 G N 0.171 108.982 108.800 0.019 0.000 2.323 51 G HA2 -0.222 3.778 3.960 0.066 0.000 0.292 51 G HA3 -0.222 3.778 3.960 0.066 0.000 0.292 51 G C 0.278 175.199 174.900 0.036 0.000 1.040 51 G CA -0.010 45.104 45.100 0.024 0.000 0.942 51 G HN 0.997 nan 8.290 nan 0.000 0.506 52 c N -0.646 117.974 118.600 0.033 0.000 2.605 52 c HA 0.689 5.298 4.570 0.066 0.000 0.404 52 c C 1.167 175.290 174.090 0.056 0.000 1.284 52 c CA -0.066 56.292 56.329 0.049 0.000 2.199 52 c CB 0.709 43.236 42.510 0.028 0.000 2.647 52 c HN 1.127 nan 8.230 nan 0.000 0.604 53 V N 1.735 121.705 119.914 0.093 0.000 3.074 53 V HA 0.815 4.974 4.120 0.066 0.000 0.314 53 V C -0.990 175.181 176.094 0.129 0.000 1.117 53 V CA -0.877 61.483 62.300 0.100 0.000 1.014 53 V CB 1.767 33.652 31.823 0.104 0.000 1.057 53 V HN 0.642 nan 8.190 nan 0.000 0.438 54 L N 2.473 123.767 121.223 0.118 0.000 2.305 54 L HA 0.639 5.019 4.340 0.066 0.000 0.284 54 L C -0.221 176.753 176.870 0.173 0.000 1.013 54 L CA -0.138 54.784 54.840 0.138 0.000 0.819 54 L CB 1.210 43.328 42.059 0.097 0.000 1.227 54 L HN 0.806 nan 8.230 nan 0.000 0.417 55 K N 5.362 125.891 120.400 0.216 0.000 2.307 55 K HA 0.428 4.788 4.320 0.066 0.000 0.263 55 K C -0.895 175.808 176.600 0.173 0.000 0.973 55 K CA -0.884 55.527 56.287 0.207 0.000 0.846 55 K CB 1.990 34.649 32.500 0.265 0.000 1.100 55 K HN 0.506 nan 8.250 nan 0.000 0.438 56 M N 3.785 123.483 119.600 0.164 0.000 2.135 56 M HA 0.090 4.610 4.480 0.066 0.000 0.345 56 M C -0.525 175.860 176.300 0.143 0.000 1.340 56 M CA 0.345 55.732 55.300 0.144 0.000 1.162 56 M CB 0.290 32.998 32.600 0.180 0.000 1.570 56 M HN 0.424 nan 8.290 nan 0.000 0.454 57 Q N 2.478 122.339 119.800 0.101 0.000 2.312 57 Q HA 0.256 4.636 4.340 0.066 0.000 0.236 57 Q C 0.589 176.671 176.000 0.137 0.000 0.965 57 Q CA -0.608 55.255 55.803 0.101 0.000 0.894 57 Q CB 0.792 29.575 28.738 0.076 0.000 1.225 57 Q HN 0.619 nan 8.270 nan 0.000 0.478 58 N N 1.380 120.168 118.700 0.147 0.000 2.520 58 N HA -0.122 4.657 4.740 0.066 0.000 0.185 58 N C 0.413 176.084 175.510 0.268 0.000 1.068 58 N CA 0.797 53.977 53.050 0.218 0.000 0.911 58 N CB 0.075 38.644 38.487 0.137 0.000 0.961 58 N HN 0.575 nan 8.380 nan 0.000 0.446 59 D N -1.075 119.401 120.400 0.128 0.000 2.339 59 D HA 0.100 4.779 4.640 0.066 0.000 0.217 59 D C 1.236 177.432 176.300 -0.173 0.000 1.050 59 D CA 0.437 54.473 54.000 0.061 0.000 0.856 59 D CB -0.230 40.581 40.800 0.018 0.000 0.922 59 D HN 0.161 nan 8.370 nan 0.000 0.518 60 G N 0.117 108.710 108.800 -0.346 0.000 2.176 60 G HA2 -0.303 3.696 3.960 0.066 0.000 0.253 60 G HA3 -0.303 3.696 3.960 0.066 0.000 0.253 60 G C 0.117 174.762 174.900 -0.425 0.000 0.979 60 G CA -0.028 44.579 45.100 -0.822 0.000 0.641 60 G HN 0.532 nan 8.290 nan 0.000 0.530 61 N N 0.215 118.760 118.700 -0.259 0.000 2.488 61 N HA 0.519 5.298 4.740 0.066 0.000 0.274 61 N C -0.245 175.151 175.510 -0.190 0.000 1.111 61 N CA -0.432 52.471 53.050 -0.244 0.000 0.974 61 N CB 1.093 39.471 38.487 -0.181 0.000 1.089 61 N HN 0.342 nan 8.380 nan 0.000 0.465 62 L N 4.560 125.618 121.223 -0.276 0.000 2.272 62 L HA 0.526 4.905 4.340 0.066 0.000 0.289 62 L C -1.231 175.582 176.870 -0.094 0.000 1.032 62 L CA -0.436 54.317 54.840 -0.145 0.000 0.810 62 L CB 0.982 42.926 42.059 -0.191 0.000 1.205 62 L HN 0.243 nan 8.230 nan 0.000 0.422 63 V N 6.233 126.154 119.914 0.012 0.000 2.709 63 V HA 0.447 4.607 4.120 0.066 0.000 0.308 63 V C 0.007 176.102 176.094 0.001 0.000 1.062 63 V CA -0.673 61.580 62.300 -0.078 0.000 0.901 63 V CB 1.884 33.521 31.823 -0.310 0.000 1.003 63 V HN 0.570 nan 8.190 nan 0.000 0.425 64 I N 4.451 125.048 120.570 0.045 0.000 2.352 64 I HA 0.357 4.566 4.170 0.066 0.000 0.290 64 I C -0.928 175.103 176.117 -0.143 0.000 1.036 64 I CA -0.106 61.214 61.300 0.033 0.000 1.336 64 I CB 0.500 38.554 38.000 0.091 0.000 1.407 64 I HN 0.517 nan 8.210 nan 0.000 0.497 65 Y N 3.944 124.284 120.300 0.066 0.000 2.409 65 Y HA 0.348 4.938 4.550 0.066 0.000 0.339 65 Y C 0.412 176.331 175.900 0.033 0.000 1.033 65 Y CA -0.538 57.589 58.100 0.045 0.000 1.094 65 Y CB 2.108 40.588 38.460 0.033 0.000 1.210 65 Y HN 0.410 nan 8.280 nan 0.000 0.456 66 S N 2.647 118.468 115.700 0.202 0.000 2.601 66 S HA 0.584 5.094 4.470 0.066 0.000 0.312 66 S C 0.461 175.136 174.600 0.125 0.000 1.107 66 S CA 0.226 58.501 58.200 0.125 0.000 1.129 66 S CB -0.417 62.829 63.200 0.076 0.000 0.982 66 S HN 1.219 nan 8.310 nan 0.000 0.469 67 G N 4.260 113.117 108.800 0.095 0.000 2.596 67 G HA2 -0.348 3.652 3.960 0.066 0.000 0.304 67 G HA3 -0.348 3.652 3.960 0.066 0.000 0.304 67 G C 1.048 175.982 174.900 0.057 0.000 1.189 67 G CA 0.828 45.962 45.100 0.055 0.000 0.986 67 G HN 1.783 nan 8.290 nan 0.000 0.548 68 S N 0.332 116.068 115.700 0.059 0.000 2.556 68 S HA 0.398 4.908 4.470 0.066 0.000 0.216 68 S C 0.913 175.649 174.600 0.226 0.000 0.970 68 S CA 0.706 58.940 58.200 0.056 0.000 0.912 68 S CB 0.321 63.528 63.200 0.012 0.000 0.790 68 S HN 0.720 nan 8.310 nan 0.000 0.504 69 R N 2.226 122.863 120.500 0.229 0.000 2.254 69 R HA 0.668 5.047 4.340 0.066 0.000 0.318 69 R C -0.122 176.279 176.300 0.169 0.000 1.031 69 R CA 0.224 56.430 56.100 0.177 0.000 0.905 69 R CB 0.768 31.123 30.300 0.092 0.000 1.050 69 R HN 0.303 nan 8.270 nan 0.000 0.456 70 A N 4.280 127.113 122.820 0.022 0.000 2.404 70 A HA 0.202 4.561 4.320 0.066 0.000 0.273 70 A C 0.696 178.208 177.584 -0.120 0.000 1.144 70 A CA -0.349 51.526 52.037 -0.269 0.000 0.806 70 A CB 0.047 18.866 19.000 -0.302 0.000 1.080 70 A HN 0.695 nan 8.150 nan 0.000 0.509 71 I N 0.478 120.991 120.570 -0.094 0.000 3.081 71 I HA 0.149 4.358 4.170 0.066 0.000 0.274 71 I C 0.317 176.499 176.117 0.108 0.000 1.178 71 I CA 0.840 62.150 61.300 0.017 0.000 1.460 71 I CB -0.665 37.358 38.000 0.038 0.000 1.137 71 I HN 0.849 nan 8.210 nan 0.000 0.443 72 W N 0.349 121.555 121.300 -0.157 0.000 3.419 72 W HA 0.596 5.298 4.660 0.071 0.000 0.298 72 W C -1.835 174.583 176.519 -0.168 0.000 1.260 72 W CA -0.648 56.624 57.345 -0.122 0.000 1.199 72 W CB 1.050 30.464 29.460 -0.077 0.000 1.349 72 W HN -0.100 nan 8.180 nan 0.000 0.557 73 A N 2.008 124.254 122.820 -0.956 0.000 2.572 73 A HA 0.519 4.879 4.320 0.066 0.000 0.295 73 A C 0.400 177.048 177.584 -1.560 0.000 1.072 73 A CA -0.022 51.434 52.037 -0.969 0.000 0.691 73 A CB 1.383 20.061 19.000 -0.536 0.000 1.291 73 A HN 1.137 nan 8.150 nan 0.000 0.404 74 S N 0.752 115.691 115.700 -1.268 0.000 2.474 74 S HA -0.070 4.440 4.470 0.066 0.000 0.235 74 S C 0.543 174.740 174.600 -0.671 0.000 0.997 74 S CA 1.022 58.519 58.200 -1.171 0.000 0.949 74 S CB -0.812 61.412 63.200 -1.628 0.000 0.766 74 S HN 1.042 nan 8.310 nan 0.000 0.517 75 N N 0.868 119.248 118.700 -0.534 0.000 2.756 75 N HA -0.128 4.651 4.740 0.066 0.000 0.248 75 N C -0.052 175.317 175.510 -0.235 0.000 1.062 75 N CA 0.792 53.650 53.050 -0.320 0.000 0.696 75 N CB -1.705 36.634 38.487 -0.246 0.000 0.946 75 N HN 0.760 nan 8.380 nan 0.000 0.548 76 T N -3.442 110.945 114.554 -0.278 0.000 3.200 76 T HA 0.127 4.517 4.350 0.066 0.000 0.284 76 T C 0.212 174.781 174.700 -0.218 0.000 1.009 76 T CA -0.382 61.589 62.100 -0.215 0.000 0.907 76 T CB -0.358 68.367 68.868 -0.239 0.000 1.120 76 T HN 0.468 nan 8.240 nan 0.000 0.534 77 N N 1.821 120.406 118.700 -0.191 0.000 2.412 77 N HA 0.325 5.105 4.740 0.066 0.000 0.254 77 N C 0.078 175.525 175.510 -0.105 0.000 1.232 77 N CA -0.571 52.390 53.050 -0.149 0.000 0.880 77 N CB 0.537 38.959 38.487 -0.108 0.000 1.076 77 N HN 0.615 nan 8.380 nan 0.000 0.458 78 R N 0.328 120.780 120.500 -0.080 0.000 3.380 78 R HA 0.208 4.587 4.340 0.066 0.000 0.260 78 R C -1.158 175.163 176.300 0.035 0.000 1.074 78 R CA -1.179 54.909 56.100 -0.021 0.000 0.924 78 R CB -0.056 30.233 30.300 -0.018 0.000 1.514 78 R HN 0.716 nan 8.270 nan 0.000 0.417 79 Q N 1.220 121.069 119.800 0.081 0.000 2.395 79 Q HA 0.183 4.563 4.340 0.066 0.000 0.271 79 Q C -0.839 175.270 176.000 0.181 0.000 1.026 79 Q CA -0.239 55.626 55.803 0.104 0.000 0.900 79 Q CB 0.184 28.976 28.738 0.090 0.000 1.266 79 Q HN 0.366 nan 8.270 nan 0.000 0.430 80 N N 0.189 118.971 118.700 0.137 0.000 2.454 80 N HA 0.361 5.141 4.740 0.066 0.000 0.254 80 N C -0.287 175.302 175.510 0.133 0.000 1.228 80 N CA 0.632 53.779 53.050 0.161 0.000 0.900 80 N CB 0.538 39.078 38.487 0.090 0.000 1.089 80 N HN 0.757 nan 8.380 nan 0.000 0.449 81 G N 0.535 109.399 108.800 0.105 0.000 2.427 81 G HA2 0.104 4.104 3.960 0.066 0.000 0.306 81 G HA3 0.104 4.104 3.960 0.066 0.000 0.306 81 G C -1.715 172.987 174.900 -0.329 0.000 1.280 81 G CA -0.698 44.276 45.100 -0.210 0.000 0.837 81 G HN 0.535 nan 8.290 nan 0.000 0.482 82 N N -0.130 118.279 118.700 -0.485 0.000 2.485 82 N HA 0.620 5.400 4.740 0.066 0.000 0.243 82 N C -1.492 173.786 175.510 -0.388 0.000 0.987 82 N CA -0.367 52.530 53.050 -0.256 0.000 0.940 82 N CB 0.274 38.699 38.487 -0.104 0.000 1.122 82 N HN 0.413 nan 8.380 nan 0.000 0.509 83 Y N 2.053 122.443 120.300 0.150 0.000 2.602 83 Y HA 0.518 5.108 4.550 0.066 0.000 0.342 83 Y C -0.625 175.420 175.900 0.242 0.000 1.029 83 Y CA -1.091 57.090 58.100 0.134 0.000 1.080 83 Y CB 1.471 39.963 38.460 0.053 0.000 1.284 83 Y HN 0.409 nan 8.280 nan 0.000 0.485 84 Y N -0.289 120.177 120.300 0.277 0.000 2.571 84 Y HA 0.713 5.302 4.550 0.065 0.000 0.341 84 Y C -2.130 173.884 175.900 0.190 0.000 1.076 84 Y CA -1.693 56.525 58.100 0.198 0.000 1.029 84 Y CB 0.999 39.544 38.460 0.143 0.000 1.308 84 Y HN 0.540 nan 8.280 nan 0.000 0.461 85 L N 4.519 125.897 121.223 0.259 0.000 2.289 85 L HA 0.734 5.114 4.340 0.066 0.000 0.285 85 L C -1.176 175.839 176.870 0.242 0.000 1.049 85 L CA -0.743 54.193 54.840 0.160 0.000 0.804 85 L CB 1.142 43.294 42.059 0.154 0.000 1.195 85 L HN 0.851 nan 8.230 nan 0.000 0.428 86 I N 4.784 125.457 120.570 0.171 0.000 2.619 86 I HA 0.370 4.580 4.170 0.066 0.000 0.292 86 I C -1.666 174.469 176.117 0.031 0.000 1.100 86 I CA -0.991 60.423 61.300 0.190 0.000 1.043 86 I CB 1.915 40.132 38.000 0.362 0.000 1.239 86 I HN 0.627 nan 8.210 nan 0.000 0.420 87 L N 7.553 128.789 121.223 0.021 0.000 2.261 87 L HA 0.443 4.823 4.340 0.066 0.000 0.289 87 L C -0.454 176.443 176.870 0.045 0.000 1.059 87 L CA 0.358 55.178 54.840 -0.034 0.000 0.816 87 L CB 0.777 42.847 42.059 0.020 0.000 1.191 87 L HN 0.613 nan 8.230 nan 0.000 0.431 88 Q N 3.906 123.715 119.800 0.015 0.000 2.256 88 Q HA 0.331 4.711 4.340 0.066 0.000 0.232 88 Q C 0.580 176.649 176.000 0.116 0.000 0.965 88 Q CA -0.633 55.208 55.803 0.063 0.000 0.908 88 Q CB 1.261 30.023 28.738 0.042 0.000 1.209 88 Q HN 0.548 nan 8.270 nan 0.000 0.489 89 R N 0.867 121.440 120.500 0.122 0.000 2.285 89 R HA -0.120 4.259 4.340 0.066 0.000 0.213 89 R C 0.647 177.072 176.300 0.208 0.000 1.068 89 R CA 1.218 57.420 56.100 0.170 0.000 1.004 89 R CB 0.073 30.429 30.300 0.093 0.000 0.873 89 R HN 0.642 nan 8.270 nan 0.000 0.467 90 D N -0.771 119.692 120.400 0.105 0.000 2.340 90 D HA -0.041 4.638 4.640 0.066 0.000 0.217 90 D C 0.583 176.840 176.300 -0.072 0.000 1.081 90 D CA -0.203 53.828 54.000 0.052 0.000 0.842 90 D CB 0.036 40.845 40.800 0.014 0.000 0.934 90 D HN 0.029 nan 8.370 nan 0.000 0.511 91 R N -1.416 118.982 120.500 -0.169 0.000 3.840 91 R HA -0.179 4.201 4.340 0.066 0.000 0.464 91 R C -0.417 175.651 176.300 -0.386 0.000 0.986 91 R CA 0.584 56.340 56.100 -0.572 0.000 1.305 91 R CB -1.804 27.962 30.300 -0.889 0.000 1.950 91 R HN 0.212 nan 8.270 nan 0.000 0.526 92 N N 0.352 118.895 118.700 -0.262 0.000 2.525 92 N HA 0.266 5.045 4.740 0.066 0.000 0.271 92 N C -0.841 174.460 175.510 -0.348 0.000 1.194 92 N CA 0.130 52.995 53.050 -0.308 0.000 0.964 92 N CB 1.255 39.601 38.487 -0.235 0.000 1.126 92 N HN 0.078 nan 8.380 nan 0.000 0.452 93 V N 3.008 122.615 119.914 -0.512 0.000 2.378 93 V HA 0.472 4.632 4.120 0.066 0.000 0.288 93 V C -0.323 175.472 176.094 -0.499 0.000 1.016 93 V CA -0.671 61.295 62.300 -0.556 0.000 0.840 93 V CB 1.430 32.681 31.823 -0.953 0.000 0.994 93 V HN 0.356 nan 8.190 nan 0.000 0.431 94 V N 5.875 125.596 119.914 -0.323 0.000 2.841 94 V HA 0.549 4.709 4.120 0.066 0.000 0.310 94 V C -0.439 175.473 176.094 -0.303 0.000 1.090 94 V CA -0.637 61.428 62.300 -0.392 0.000 0.930 94 V CB 2.455 33.953 31.823 -0.542 0.000 1.014 94 V HN 0.682 nan 8.190 nan 0.000 0.425 95 I N 3.713 124.118 120.570 -0.274 0.000 2.321 95 I HA 0.452 4.661 4.170 0.066 0.000 0.291 95 I C -1.029 174.790 176.117 -0.497 0.000 0.998 95 I CA -0.346 60.806 61.300 -0.245 0.000 1.227 95 I CB 0.911 38.877 38.000 -0.057 0.000 1.368 95 I HN 0.506 nan 8.210 nan 0.000 0.466 96 Y N 4.036 124.107 120.300 -0.382 0.000 2.457 96 Y HA 0.275 4.863 4.550 0.064 0.000 0.333 96 Y C 0.451 176.272 175.900 -0.133 0.000 1.119 96 Y CA -0.891 56.998 58.100 -0.352 0.000 1.143 96 Y CB 1.051 39.128 38.460 -0.637 0.000 1.230 96 Y HN 0.601 nan 8.280 nan 0.000 0.469 97 D N -0.156 120.376 120.400 0.221 0.000 2.453 97 D HA -0.033 4.647 4.640 0.066 0.000 0.282 97 D C 0.583 176.967 176.300 0.140 0.000 1.222 97 D CA -0.348 53.765 54.000 0.187 0.000 1.079 97 D CB 0.087 40.997 40.800 0.184 0.000 1.128 97 D HN 0.555 nan 8.370 nan 0.000 0.568 98 N N -1.428 117.307 118.700 0.058 0.000 2.461 98 N HA -0.047 4.733 4.740 0.066 0.000 0.188 98 N C -0.129 175.426 175.510 0.076 0.000 1.134 98 N CA -0.102 52.996 53.050 0.081 0.000 0.878 98 N CB 0.077 38.568 38.487 0.007 0.000 0.972 98 N HN 0.183 nan 8.380 nan 0.000 0.456 99 S N 0.372 116.121 115.700 0.083 0.000 2.941 99 S HA 0.140 4.650 4.470 0.066 0.000 0.251 99 S C -0.018 174.624 174.600 0.070 0.000 1.029 99 S CA -0.574 57.662 58.200 0.060 0.000 1.062 99 S CB -0.293 62.936 63.200 0.049 0.000 0.977 99 S HN 0.363 nan 8.310 nan 0.000 0.552 100 N N 2.712 121.461 118.700 0.082 0.000 2.776 100 N HA -0.151 4.628 4.740 0.066 0.000 0.250 100 N C -1.354 174.280 175.510 0.206 0.000 1.112 100 N CA 0.494 53.577 53.050 0.056 0.000 0.733 100 N CB -1.464 37.015 38.487 -0.014 0.000 1.097 100 N HN 0.389 nan 8.380 nan 0.000 0.558 101 N N 0.468 119.315 118.700 0.245 0.000 2.419 101 N HA 0.475 5.255 4.740 0.066 0.000 0.277 101 N C -0.280 175.337 175.510 0.180 0.000 1.006 101 N CA 0.120 53.288 53.050 0.196 0.000 0.923 101 N CB 1.442 40.001 38.487 0.120 0.000 1.140 101 N HN 0.369 nan 8.380 nan 0.000 0.488 102 A N 2.339 125.178 122.820 0.032 0.000 2.347 102 A HA 0.304 4.664 4.320 0.066 0.000 0.287 102 A C 1.315 178.808 177.584 -0.152 0.000 1.199 102 A CA -0.529 51.325 52.037 -0.305 0.000 0.851 102 A CB -0.439 18.355 19.000 -0.342 0.000 1.118 102 A HN 0.830 nan 8.150 nan 0.000 0.525 103 I N -1.019 119.466 120.570 -0.141 0.000 3.941 103 I HA 0.536 4.746 4.170 0.066 0.000 0.321 103 I C 0.032 176.178 176.117 0.049 0.000 1.284 103 I CA -0.312 60.967 61.300 -0.036 0.000 1.226 103 I CB 0.202 38.183 38.000 -0.032 0.000 1.045 103 I HN 0.586 nan 8.210 nan 0.000 0.420 104 W N 1.144 122.292 121.300 -0.254 0.000 3.464 104 W HA 0.685 5.384 4.660 0.066 0.000 0.292 104 W C -1.950 174.352 176.519 -0.361 0.000 1.262 104 W CA -0.429 56.772 57.345 -0.240 0.000 1.202 104 W CB 1.327 30.668 29.460 -0.198 0.000 1.334 104 W HN 0.035 nan 8.180 nan 0.000 0.561 105 A N 1.496 123.501 122.820 -1.359 0.000 2.606 105 A HA 0.561 4.921 4.320 0.066 0.000 0.293 105 A C 0.331 176.657 177.584 -2.098 0.000 1.082 105 A CA 0.003 51.136 52.037 -1.507 0.000 0.685 105 A CB 1.192 19.540 19.000 -1.086 0.000 1.284 105 A HN 0.971 nan 8.150 nan 0.000 0.408 106 T N -1.650 111.952 114.554 -1.586 0.000 3.055 106 T HA 0.093 4.483 4.350 0.066 0.000 0.265 106 T C 0.500 174.788 174.700 -0.687 0.000 1.111 106 T CA 1.262 62.616 62.100 -1.244 0.000 1.118 106 T CB -0.474 67.549 68.868 -1.408 0.000 0.909 106 T HN 1.041 nan 8.240 nan 0.000 0.501 107 H N 1.270 120.044 119.070 -0.494 0.000 2.756 107 H HA -0.120 4.475 4.556 0.065 0.000 0.315 107 H C 0.640 175.839 175.328 -0.214 0.000 1.210 107 H CA 1.121 56.995 56.048 -0.289 0.000 1.150 107 H CB -2.582 27.059 29.762 -0.202 0.000 1.463 107 H HN 0.723 nan 8.280 nan 0.000 0.427 108 T N -2.411 112.007 114.554 -0.227 0.000 3.134 108 T HA 0.007 4.397 4.350 0.066 0.000 0.260 108 T C 0.913 175.506 174.700 -0.178 0.000 1.027 108 T CA -0.247 61.749 62.100 -0.174 0.000 0.913 108 T CB 0.428 69.153 68.868 -0.239 0.000 1.046 108 T HN 0.517 nan 8.240 nan 0.000 0.553 109 N N 2.624 121.231 118.700 -0.155 0.000 2.353 109 N HA 0.133 4.913 4.740 0.066 0.000 0.248 109 N C -0.041 175.423 175.510 -0.076 0.000 1.240 109 N CA -0.121 52.858 53.050 -0.117 0.000 0.862 109 N CB 1.037 39.476 38.487 -0.080 0.000 1.086 109 N HN 0.347 nan 8.380 nan 0.000 0.453 110 V N -3.175 116.703 119.914 -0.061 0.000 2.769 110 V HA 0.792 4.952 4.120 0.066 0.000 0.312 110 V C 1.087 177.182 176.094 0.003 0.000 1.061 110 V CA -0.270 62.017 62.300 -0.021 0.000 0.931 110 V CB 0.873 32.693 31.823 -0.006 0.000 1.010 110 V HN 1.002 nan 8.190 nan 0.000 0.433 111 G N 2.156 110.962 108.800 0.010 0.000 2.162 111 G HA2 -0.236 3.764 3.960 0.066 0.000 0.260 111 G HA3 -0.236 3.764 3.960 0.066 0.000 0.260 111 G C 0.004 174.910 174.900 0.009 0.000 0.976 111 G CA 0.651 45.760 45.100 0.015 0.000 0.655 111 G HN 1.689 nan 8.290 nan 0.000 0.533 112 N N 0.000 118.701 118.700 0.002 0.000 1.763 112 N HA 0.000 4.780 4.740 0.066 0.000 0.220 112 N CA 0.000 53.050 53.050 0.000 0.000 0.885 112 N CB 0.000 38.489 38.487 0.003 0.000 1.341 112 N HN 0.000 nan 8.380 nan 0.000 0.667