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 3liq_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVIPLDPARR PVIKAQVDTQ TSHPKTIEAL LDTGADMTVI PIALFSSNTP DATA SEQUENCE LKNTSVLGAG GQTQDHFKLT SLPVLIRLPF RTTPIVLTSC LVDTKNNWAI DATA SEQUENCE IGRDALQQCQ GVLYLP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.199 177.300 -0.168 0.000 1.155 1 P CA 0.000 62.940 63.100 -0.266 0.000 0.800 1 P CB 0.000 31.589 31.700 -0.185 0.000 0.726 2 V N 0.933 120.789 119.914 -0.097 0.000 2.385 2 V HA 0.348 4.467 4.120 -0.001 0.000 0.269 2 V C 0.349 176.426 176.094 -0.028 0.000 1.043 2 V CA -0.241 62.029 62.300 -0.049 0.000 0.906 2 V CB 0.545 32.352 31.823 -0.027 0.000 0.995 2 V HN 0.325 nan 8.190 nan 0.000 0.467 3 I N 7.510 128.072 120.570 -0.014 0.000 2.330 3 I HA 0.406 4.575 4.170 -0.001 0.000 0.286 3 I C -1.967 174.155 176.117 0.008 0.000 1.025 3 I CA -1.524 59.776 61.300 -0.000 0.000 1.197 3 I CB 1.116 39.121 38.000 0.008 0.000 1.358 3 I HN 0.488 nan 8.210 nan 0.000 0.467 4 P HA 0.332 nan 4.420 nan 0.000 0.271 4 P C -0.952 176.351 177.300 0.004 0.000 1.218 4 P CA -0.327 62.777 63.100 0.007 0.000 0.780 4 P CB 0.585 32.288 31.700 0.005 0.000 0.901 5 L N 2.313 123.535 121.223 -0.001 0.000 2.322 5 L HA 0.574 4.913 4.340 -0.001 0.000 0.281 5 L C -0.161 176.705 176.870 -0.007 0.000 1.014 5 L CA -0.387 54.451 54.840 -0.004 0.000 0.815 5 L CB 1.562 43.616 42.059 -0.008 0.000 1.247 5 L HN 0.348 nan 8.230 nan 0.000 0.421 6 D N 3.908 124.305 120.400 -0.006 0.000 2.970 6 D HA 0.282 4.921 4.640 -0.001 0.000 0.230 6 D C -1.989 174.307 176.300 -0.006 0.000 1.276 6 D CA -1.454 52.543 54.000 -0.005 0.000 0.910 6 D CB 2.679 43.478 40.800 -0.002 0.000 1.590 6 D HN 0.115 nan 8.370 nan 0.000 0.551 7 P HA -0.039 nan 4.420 nan 0.000 0.220 7 P C 0.907 178.204 177.300 -0.006 0.000 1.148 7 P CA 0.670 63.764 63.100 -0.009 0.000 0.803 7 P CB 0.273 31.968 31.700 -0.009 0.000 0.782 8 A N -0.808 122.010 122.820 -0.003 0.000 2.123 8 A HA 0.057 4.376 4.320 -0.001 0.000 0.214 8 A C 1.020 178.606 177.584 0.003 0.000 1.152 8 A CA 0.476 52.513 52.037 0.001 0.000 0.728 8 A CB -0.334 18.667 19.000 0.002 0.000 0.814 8 A HN 0.104 nan 8.150 nan 0.000 0.464 9 R N -0.119 120.382 120.500 0.002 0.000 2.451 9 R HA 0.445 4.784 4.340 -0.001 0.000 0.307 9 R C -0.808 175.494 176.300 0.004 0.000 0.965 9 R CA -0.356 55.747 56.100 0.005 0.000 0.865 9 R CB 1.046 31.350 30.300 0.007 0.000 1.174 9 R HN 0.246 nan 8.270 nan 0.000 0.455 10 R N 3.628 124.130 120.500 0.004 0.000 2.484 10 R HA 0.089 4.428 4.340 -0.001 0.000 0.293 10 R C -1.811 174.494 176.300 0.008 0.000 1.023 10 R CA -0.925 55.176 56.100 0.002 0.000 1.037 10 R CB 0.322 30.623 30.300 0.001 0.000 0.951 10 R HN 0.389 nan 8.270 nan 0.000 0.418 11 P HA 0.020 nan 4.420 nan 0.000 0.275 11 P C -0.777 176.537 177.300 0.023 0.000 1.276 11 P CA -0.086 63.022 63.100 0.015 0.000 0.782 11 P CB 0.696 32.403 31.700 0.011 0.000 0.851 12 V N 2.395 122.328 119.914 0.031 0.000 2.960 12 V HA 0.711 4.831 4.120 -0.001 0.000 0.315 12 V C -0.290 175.836 176.094 0.053 0.000 1.087 12 V CA -1.166 61.158 62.300 0.040 0.000 0.982 12 V CB 2.512 34.358 31.823 0.038 0.000 1.039 12 V HN 0.437 nan 8.190 nan 0.000 0.437 13 I N 1.056 121.661 120.570 0.058 0.000 2.865 13 I HA 0.556 4.725 4.170 -0.001 0.000 0.302 13 I C -0.873 175.273 176.117 0.048 0.000 1.140 13 I CA -0.915 60.427 61.300 0.070 0.000 1.021 13 I CB 2.416 40.476 38.000 0.100 0.000 1.233 13 I HN 0.642 nan 8.210 nan 0.000 0.427 14 K N 4.880 125.304 120.400 0.041 0.000 2.258 14 K HA 0.650 4.969 4.320 -0.001 0.000 0.284 14 K C -0.915 175.681 176.600 -0.007 0.000 1.051 14 K CA -0.368 55.930 56.287 0.019 0.000 0.923 14 K CB 1.494 34.004 32.500 0.017 0.000 1.046 14 K HN 0.589 nan 8.250 nan 0.000 0.474 15 A N 2.996 125.810 122.820 -0.010 0.000 2.356 15 A HA 0.300 4.619 4.320 -0.001 0.000 0.310 15 A C -0.732 176.834 177.584 -0.030 0.000 1.075 15 A CA -0.681 51.337 52.037 -0.032 0.000 0.746 15 A CB 1.212 20.202 19.000 -0.017 0.000 1.221 15 A HN 0.674 nan 8.150 nan 0.000 0.443 16 Q N 2.002 121.775 119.800 -0.046 0.000 2.322 16 Q HA 0.515 4.854 4.340 -0.001 0.000 0.256 16 Q C -1.400 174.574 176.000 -0.042 0.000 0.960 16 Q CA -0.213 55.567 55.803 -0.039 0.000 0.934 16 Q CB 0.933 29.646 28.738 -0.042 0.000 1.200 16 Q HN 0.538 nan 8.270 nan 0.000 0.435 17 V N 4.218 124.107 119.914 -0.042 0.000 2.384 17 V HA 0.187 4.306 4.120 -0.001 0.000 0.287 17 V C -0.529 175.516 176.094 -0.083 0.000 1.020 17 V CA -0.688 61.579 62.300 -0.056 0.000 0.850 17 V CB 1.680 33.473 31.823 -0.050 0.000 0.987 17 V HN 0.700 nan 8.190 nan 0.000 0.436 18 D N 3.136 123.485 120.400 -0.084 0.000 2.441 18 D HA 0.243 4.882 4.640 -0.001 0.000 0.231 18 D C 1.243 177.461 176.300 -0.138 0.000 1.073 18 D CA -0.150 53.790 54.000 -0.100 0.000 0.850 18 D CB 1.827 42.589 40.800 -0.062 0.000 1.062 18 D HN 0.648 nan 8.370 nan 0.000 0.524 19 T N 0.487 114.893 114.554 -0.247 0.000 3.118 19 T HA -0.090 4.259 4.350 -0.001 0.000 0.260 19 T C 0.885 175.498 174.700 -0.144 0.000 1.139 19 T CA 0.327 62.230 62.100 -0.329 0.000 1.085 19 T CB -0.266 68.058 68.868 -0.906 0.000 0.934 19 T HN 0.614 nan 8.240 nan 0.000 0.518 20 Q N 0.115 119.847 119.800 -0.112 0.000 2.460 20 Q HA -0.204 4.135 4.340 -0.001 0.000 0.248 20 Q C 0.916 176.886 176.000 -0.049 0.000 0.847 20 Q CA 1.311 57.076 55.803 -0.064 0.000 1.214 20 Q CB -2.720 26.002 28.738 -0.027 0.000 1.523 20 Q HN 0.890 nan 8.270 nan 0.000 0.602 21 T N -4.453 110.060 114.554 -0.069 0.000 3.004 21 T HA 0.354 4.703 4.350 -0.001 0.000 0.266 21 T C 0.468 175.137 174.700 -0.052 0.000 0.986 21 T CA 0.573 62.661 62.100 -0.020 0.000 0.902 21 T CB 0.749 69.668 68.868 0.085 0.000 1.118 21 T HN 0.422 nan 8.240 nan 0.000 0.522 22 S N -0.346 115.291 115.700 -0.105 0.000 2.724 22 S HA 0.457 4.926 4.470 -0.001 0.000 0.278 22 S C -1.366 173.150 174.600 -0.140 0.000 1.190 22 S CA -1.038 57.092 58.200 -0.116 0.000 0.860 22 S CB 0.395 63.570 63.200 -0.043 0.000 1.206 22 S HN 0.344 nan 8.310 nan 0.000 0.507 23 H N 2.221 121.263 119.070 -0.047 0.000 2.886 23 H HA 0.370 4.925 4.556 -0.001 0.000 0.329 23 H C -2.365 172.926 175.328 -0.061 0.000 1.044 23 H CA -0.199 55.822 56.048 -0.045 0.000 1.456 23 H CB 0.204 29.947 29.762 -0.032 0.000 1.464 23 H HN 0.331 nan 8.280 nan 0.000 0.573 24 P HA -0.008 nan 4.420 nan 0.000 0.265 24 P C -0.733 176.571 177.300 0.008 0.000 1.193 24 P CA 0.286 63.388 63.100 0.003 0.000 0.765 24 P CB 0.619 32.320 31.700 0.002 0.000 0.823 25 K N 1.771 122.160 120.400 -0.018 0.000 2.316 25 K HA 0.398 4.717 4.320 -0.001 0.000 0.251 25 K C -0.351 176.239 176.600 -0.017 0.000 0.934 25 K CA -0.572 55.707 56.287 -0.013 0.000 0.802 25 K CB 1.742 34.235 32.500 -0.012 0.000 1.171 25 K HN 0.234 nan 8.250 nan 0.000 0.426 26 T N 3.603 118.150 114.554 -0.012 0.000 2.794 26 T HA 0.432 4.781 4.350 -0.001 0.000 0.296 26 T C 0.501 175.202 174.700 0.003 0.000 0.949 26 T CA -0.349 61.746 62.100 -0.009 0.000 1.101 26 T CB -0.123 68.740 68.868 -0.009 0.000 0.905 26 T HN 0.520 nan 8.240 nan 0.000 0.516 27 I N -0.174 120.401 120.570 0.009 0.000 3.042 27 I HA 0.687 4.856 4.170 -0.001 0.000 0.310 27 I C -0.482 175.654 176.117 0.031 0.000 1.117 27 I CA -1.328 59.987 61.300 0.025 0.000 1.003 27 I CB 2.283 40.304 38.000 0.035 0.000 1.228 27 I HN 0.355 nan 8.210 nan 0.000 0.443 28 E N 2.129 122.355 120.200 0.044 0.000 2.200 28 E HA 0.681 5.030 4.350 -0.001 0.000 0.283 28 E C -1.096 175.540 176.600 0.061 0.000 1.015 28 E CA -0.732 55.697 56.400 0.048 0.000 0.819 28 E CB 1.488 31.217 29.700 0.049 0.000 1.081 28 E HN 0.814 nan 8.360 nan 0.000 0.397 29 A N 4.355 127.208 122.820 0.055 0.000 2.386 29 A HA 0.411 4.730 4.320 -0.001 0.000 0.311 29 A C -1.209 176.406 177.584 0.050 0.000 1.068 29 A CA -0.792 51.282 52.037 0.062 0.000 0.743 29 A CB 1.128 20.162 19.000 0.057 0.000 1.258 29 A HN 0.637 nan 8.150 nan 0.000 0.429 30 L N 2.366 123.616 121.223 0.044 0.000 2.410 30 L HA 0.402 4.742 4.340 -0.001 0.000 0.273 30 L C -0.632 176.249 176.870 0.018 0.000 1.152 30 L CA 0.292 55.144 54.840 0.020 0.000 0.855 30 L CB 0.099 42.153 42.059 -0.008 0.000 1.129 30 L HN 0.555 nan 8.230 nan 0.000 0.463 31 L N 5.327 126.561 121.223 0.019 0.000 2.278 31 L HA 0.369 4.708 4.340 -0.001 0.000 0.287 31 L C -0.498 176.373 176.870 0.002 0.000 1.072 31 L CA -0.118 54.734 54.840 0.020 0.000 0.819 31 L CB 0.716 42.796 42.059 0.034 0.000 1.176 31 L HN 0.580 nan 8.230 nan 0.000 0.435 32 D N 1.304 121.702 120.400 -0.004 0.000 2.421 32 D HA 0.122 4.761 4.640 -0.001 0.000 0.254 32 D C 1.015 177.303 176.300 -0.019 0.000 1.238 32 D CA -0.350 53.637 54.000 -0.022 0.000 0.919 32 D CB 1.603 42.378 40.800 -0.041 0.000 1.152 32 D HN 0.577 nan 8.370 nan 0.000 0.552 33 T N -0.254 114.290 114.554 -0.017 0.000 3.035 33 T HA 0.046 4.396 4.350 -0.001 0.000 0.268 33 T C 1.689 176.375 174.700 -0.024 0.000 1.109 33 T CA 0.771 62.862 62.100 -0.014 0.000 1.119 33 T CB 0.103 68.966 68.868 -0.007 0.000 0.900 33 T HN 0.298 nan 8.240 nan 0.000 0.503 34 G N 0.746 109.525 108.800 -0.035 0.000 2.880 34 G HA2 0.468 4.427 3.960 -0.001 0.000 0.209 34 G HA3 0.468 4.427 3.960 -0.001 0.000 0.209 34 G C 0.541 175.408 174.900 -0.054 0.000 1.157 34 G CA 0.036 45.109 45.100 -0.044 0.000 0.779 34 G HN 0.804 nan 8.290 nan 0.000 0.539 35 A N 0.720 123.507 122.820 -0.055 0.000 2.276 35 A HA 0.489 4.808 4.320 -0.001 0.000 0.300 35 A C 0.760 178.314 177.584 -0.051 0.000 1.235 35 A CA -0.418 51.579 52.037 -0.066 0.000 0.867 35 A CB 0.598 19.557 19.000 -0.067 0.000 1.137 35 A HN 0.074 nan 8.150 nan 0.000 0.527 36 D N 1.423 121.789 120.400 -0.058 0.000 2.178 36 D HA -0.030 4.609 4.640 -0.001 0.000 0.202 36 D C 0.574 176.852 176.300 -0.037 0.000 0.974 36 D CA 1.598 55.572 54.000 -0.043 0.000 0.841 36 D CB 0.051 40.824 40.800 -0.046 0.000 0.953 36 D HN 0.653 nan 8.370 nan 0.000 0.478 37 M N -0.119 119.451 119.600 -0.050 0.000 2.446 37 M HA 0.234 4.713 4.480 -0.001 0.000 0.294 37 M C -1.029 175.252 176.300 -0.032 0.000 1.158 37 M CA -0.402 54.876 55.300 -0.037 0.000 0.899 37 M CB 2.338 34.910 32.600 -0.046 0.000 1.687 37 M HN -0.336 nan 8.290 nan 0.000 0.455 38 T N 2.929 117.483 114.554 0.001 0.000 2.930 38 T HA 0.340 4.689 4.350 -0.001 0.000 0.306 38 T C -0.649 174.082 174.700 0.052 0.000 1.045 38 T CA -0.196 61.919 62.100 0.026 0.000 1.134 38 T CB 0.364 69.256 68.868 0.040 0.000 0.961 38 T HN 0.465 nan 8.240 nan 0.000 0.545 39 V N 5.051 125.018 119.914 0.088 0.000 2.417 39 V HA 0.454 4.574 4.120 -0.001 0.000 0.291 39 V C -0.302 175.919 176.094 0.212 0.000 1.024 39 V CA -0.894 61.509 62.300 0.172 0.000 0.861 39 V CB 1.443 33.407 31.823 0.234 0.000 0.985 39 V HN 0.664 nan 8.190 nan 0.000 0.436 40 I N 5.958 126.681 120.570 0.256 0.000 2.474 40 I HA 0.490 4.659 4.170 -0.001 0.000 0.294 40 I C -2.570 173.733 176.117 0.309 0.000 1.005 40 I CA -2.969 58.492 61.300 0.268 0.000 1.113 40 I CB 1.990 40.176 38.000 0.310 0.000 1.289 40 I HN 0.367 nan 8.210 nan 0.000 0.436 41 P HA 0.212 nan 4.420 nan 0.000 0.268 41 P C 1.289 178.753 177.300 0.275 0.000 1.204 41 P CA -0.012 63.209 63.100 0.201 0.000 0.768 41 P CB 1.063 32.846 31.700 0.137 0.000 0.842 42 I N 3.174 123.856 120.570 0.188 0.000 2.315 42 I HA -0.335 3.835 4.170 -0.001 0.000 0.251 42 I C 1.897 178.177 176.117 0.272 0.000 1.125 42 I CA 1.569 62.989 61.300 0.200 0.000 1.392 42 I CB -0.181 37.825 38.000 0.009 0.000 1.065 42 I HN 0.386 nan 8.210 nan 0.000 0.424 43 A N 0.535 123.448 122.820 0.156 0.000 2.032 43 A HA -0.205 4.114 4.320 -0.001 0.000 0.221 43 A C 2.117 179.771 177.584 0.117 0.000 1.165 43 A CA 1.496 53.598 52.037 0.108 0.000 0.645 43 A CB -0.856 18.180 19.000 0.060 0.000 0.807 43 A HN 0.559 nan 8.150 nan 0.000 0.453 44 L N -1.854 119.450 121.223 0.136 0.000 2.552 44 L HA 0.095 4.435 4.340 -0.001 0.000 0.227 44 L C -0.089 176.658 176.870 -0.204 0.000 1.146 44 L CA 0.064 54.871 54.840 -0.054 0.000 0.858 44 L CB -0.399 41.567 42.059 -0.155 0.000 0.969 44 L HN 0.282 nan 8.230 nan 0.000 0.451 45 F N -0.376 119.584 119.950 0.017 0.000 2.470 45 F HA 0.258 4.784 4.527 -0.002 0.000 0.329 45 F C 1.064 176.868 175.800 0.007 0.000 1.072 45 F CA -1.027 56.980 58.000 0.012 0.000 0.989 45 F CB 1.286 40.294 39.000 0.013 0.000 1.193 45 F HN -0.187 nan 8.300 nan 0.000 0.481 46 S N 0.182 115.989 115.700 0.178 0.000 2.572 46 S HA 0.077 4.546 4.470 -0.001 0.000 0.279 46 S C 0.933 175.596 174.600 0.106 0.000 1.341 46 S CA -0.431 57.832 58.200 0.105 0.000 1.043 46 S CB 1.129 64.367 63.200 0.064 0.000 0.887 46 S HN 0.623 nan 8.310 nan 0.000 0.516 47 S N 2.281 118.019 115.700 0.064 0.000 2.402 47 S HA -0.123 4.346 4.470 -0.001 0.000 0.233 47 S C 1.426 176.043 174.600 0.028 0.000 1.030 47 S CA 1.370 59.594 58.200 0.041 0.000 1.003 47 S CB -0.542 62.672 63.200 0.025 0.000 0.813 47 S HN 0.851 nan 8.310 nan 0.000 0.477 48 N N 1.350 120.068 118.700 0.030 0.000 2.336 48 N HA 0.015 4.754 4.740 -0.001 0.000 0.189 48 N C 0.148 175.671 175.510 0.021 0.000 1.113 48 N CA 0.208 53.269 53.050 0.019 0.000 0.858 48 N CB -0.233 38.263 38.487 0.015 0.000 0.970 48 N HN 0.455 nan 8.380 nan 0.000 0.471 49 T N 1.091 115.669 114.554 0.040 0.000 2.916 49 T HA 0.208 4.557 4.350 -0.001 0.000 0.303 49 T C -2.372 172.331 174.700 0.005 0.000 1.025 49 T CA -1.296 60.830 62.100 0.044 0.000 1.142 49 T CB 0.807 69.742 68.868 0.112 0.000 0.947 49 T HN 0.014 nan 8.240 nan 0.000 0.544 50 P HA 0.350 nan 4.420 nan 0.000 0.271 50 P C -0.760 176.521 177.300 -0.032 0.000 1.220 50 P CA -0.291 62.802 63.100 -0.011 0.000 0.768 50 P CB 0.523 32.223 31.700 0.001 0.000 0.848 51 L N 2.567 123.757 121.223 -0.056 0.000 2.309 51 L HA 0.530 4.869 4.340 -0.001 0.000 0.261 51 L C 0.521 177.366 176.870 -0.042 0.000 1.021 51 L CA -1.153 53.641 54.840 -0.077 0.000 0.823 51 L CB 2.092 44.065 42.059 -0.143 0.000 1.366 51 L HN 0.199 nan 8.230 nan 0.000 0.423 52 K N 1.056 121.438 120.400 -0.030 0.000 2.138 52 K HA 0.360 4.679 4.320 -0.001 0.000 0.263 52 K C -0.822 175.776 176.600 -0.003 0.000 0.965 52 K CA -0.925 55.355 56.287 -0.011 0.000 0.868 52 K CB 1.017 33.516 32.500 -0.001 0.000 1.083 52 K HN 0.382 nan 8.250 nan 0.000 0.443 53 N N 1.278 119.980 118.700 0.003 0.000 2.454 53 N HA 0.038 4.777 4.740 -0.001 0.000 0.254 53 N C -0.365 175.162 175.510 0.028 0.000 1.228 53 N CA 0.546 53.606 53.050 0.016 0.000 0.900 53 N CB 1.045 39.540 38.487 0.013 0.000 1.089 53 N HN 0.478 nan 8.380 nan 0.000 0.449 54 T N -0.491 114.094 114.554 0.050 0.000 2.894 54 T HA 0.343 4.692 4.350 -0.001 0.000 0.309 54 T C -1.143 173.604 174.700 0.079 0.000 1.208 54 T CA -0.547 61.587 62.100 0.057 0.000 1.016 54 T CB 1.198 70.099 68.868 0.056 0.000 1.192 54 T HN 0.317 nan 8.240 nan 0.000 0.491 55 S N 1.762 117.498 115.700 0.060 0.000 2.454 55 S HA 0.783 5.252 4.470 -0.001 0.000 0.306 55 S C -1.088 173.543 174.600 0.052 0.000 1.100 55 S CA -0.460 57.782 58.200 0.069 0.000 1.087 55 S CB 0.730 63.958 63.200 0.047 0.000 1.019 55 S HN 0.544 nan 8.310 nan 0.000 0.480 56 V N 5.441 125.402 119.914 0.078 0.000 2.531 56 V HA 0.499 4.618 4.120 -0.001 0.000 0.301 56 V C -0.631 175.478 176.094 0.026 0.000 1.034 56 V CA -0.856 61.449 62.300 0.008 0.000 0.865 56 V CB 1.614 33.383 31.823 -0.089 0.000 0.995 56 V HN 0.814 nan 8.190 nan 0.000 0.424 57 L N 4.847 126.062 121.223 -0.013 0.000 2.265 57 L HA 0.884 5.224 4.340 -0.001 0.000 0.288 57 L C 0.429 177.286 176.870 -0.022 0.000 1.058 57 L CA 0.813 55.652 54.840 -0.002 0.000 0.809 57 L CB 0.759 42.813 42.059 -0.009 0.000 1.179 57 L HN 0.780 nan 8.230 nan 0.000 0.429 58 G N 2.490 111.294 108.800 0.006 0.000 2.798 58 G HA2 0.549 4.508 3.960 -0.001 0.000 0.286 58 G HA3 0.549 4.508 3.960 -0.001 0.000 0.286 58 G C 0.261 175.164 174.900 0.006 0.000 1.389 58 G CA -0.176 44.919 45.100 -0.008 0.000 0.894 58 G HN 0.821 nan 8.290 nan 0.000 0.488 59 A N -0.781 122.034 122.820 -0.009 0.000 1.986 59 A HA 0.107 4.426 4.320 -0.001 0.000 0.220 59 A C 2.311 179.908 177.584 0.023 0.000 1.171 59 A CA 2.512 54.548 52.037 -0.002 0.000 0.640 59 A CB -0.743 18.245 19.000 -0.020 0.000 0.811 59 A HN 1.435 nan 8.150 nan 0.000 0.451 60 G N -1.928 106.901 108.800 0.048 0.000 2.920 60 G HA2 0.461 4.420 3.960 -0.001 0.000 0.208 60 G HA3 0.461 4.420 3.960 -0.001 0.000 0.208 60 G C 0.761 175.701 174.900 0.066 0.000 1.159 60 G CA 0.705 45.845 45.100 0.066 0.000 0.784 60 G HN 1.611 nan 8.290 nan 0.000 0.535 61 G N -0.901 107.934 108.800 0.058 0.000 2.343 61 G HA2 0.130 4.089 3.960 -0.001 0.000 0.562 61 G HA3 0.130 4.089 3.960 -0.001 0.000 0.562 61 G C -1.038 173.902 174.900 0.067 0.000 1.269 61 G CA -0.474 44.660 45.100 0.056 0.000 1.011 61 G HN 0.497 nan 8.290 nan 0.000 0.498 62 Q N -0.088 119.750 119.800 0.063 0.000 2.303 62 Q HA 0.649 4.988 4.340 -0.001 0.000 0.257 62 Q C -0.058 175.998 176.000 0.093 0.000 0.941 62 Q CA 0.119 55.963 55.803 0.069 0.000 0.931 62 Q CB 1.461 30.228 28.738 0.048 0.000 1.215 62 Q HN 0.849 nan 8.270 nan 0.000 0.437 63 T N 2.904 117.538 114.554 0.133 0.000 2.797 63 T HA 0.275 4.624 4.350 -0.001 0.000 0.279 63 T C 0.161 174.952 174.700 0.152 0.000 0.991 63 T CA -0.395 61.800 62.100 0.158 0.000 0.979 63 T CB 1.509 70.513 68.868 0.228 0.000 0.943 63 T HN 0.738 nan 8.240 nan 0.000 0.444 64 Q N 1.640 121.505 119.800 0.109 0.000 2.396 64 Q HA 0.174 4.513 4.340 -0.001 0.000 0.209 64 Q C 1.129 177.179 176.000 0.083 0.000 0.906 64 Q CA 0.755 56.609 55.803 0.085 0.000 0.927 64 Q CB 0.561 29.331 28.738 0.053 0.000 1.069 64 Q HN 0.843 nan 8.270 nan 0.000 0.523 65 D N -3.209 117.240 120.400 0.082 0.000 2.486 65 D HA -0.055 4.584 4.640 -0.001 0.000 0.243 65 D C 1.194 177.498 176.300 0.006 0.000 1.146 65 D CA 0.033 54.054 54.000 0.033 0.000 0.821 65 D CB -0.547 40.251 40.800 -0.003 0.000 1.201 65 D HN 0.332 nan 8.370 nan 0.000 0.525 66 H N -0.817 118.183 119.070 -0.116 0.000 2.389 66 H HA 0.129 4.684 4.556 -0.001 0.000 0.299 66 H C -0.261 174.750 175.328 -0.528 0.000 1.081 66 H CA 0.872 56.696 56.048 -0.373 0.000 1.345 66 H CB 0.249 29.726 29.762 -0.474 0.000 1.393 66 H HN -0.063 nan 8.280 nan 0.000 0.520 67 F N 0.690 120.745 119.950 0.175 0.000 2.522 67 F HA 0.429 4.955 4.527 -0.001 0.000 0.324 67 F C -0.056 175.762 175.800 0.029 0.000 1.077 67 F CA -1.043 57.014 58.000 0.096 0.000 0.944 67 F CB 1.618 40.654 39.000 0.061 0.000 1.175 67 F HN -0.153 nan 8.300 nan 0.000 0.468 68 K N 1.476 121.979 120.400 0.172 0.000 2.313 68 K HA 0.649 4.969 4.320 -0.001 0.000 0.235 68 K C -1.520 175.113 176.600 0.054 0.000 1.035 68 K CA -1.069 55.255 56.287 0.062 0.000 0.868 68 K CB 2.294 34.769 32.500 -0.041 0.000 1.232 68 K HN 0.298 nan 8.250 nan 0.000 0.459 69 L N 1.239 122.470 121.223 0.013 0.000 2.325 69 L HA 0.294 4.633 4.340 -0.001 0.000 0.278 69 L C 0.395 177.251 176.870 -0.023 0.000 1.023 69 L CA -0.154 54.692 54.840 0.009 0.000 0.811 69 L CB 1.419 43.487 42.059 0.015 0.000 1.249 69 L HN 0.800 nan 8.230 nan 0.000 0.431 70 T N -0.654 113.902 114.554 0.003 0.000 2.860 70 T HA 0.238 4.587 4.350 -0.001 0.000 0.299 70 T C 0.976 175.696 174.700 0.034 0.000 1.045 70 T CA -0.348 61.765 62.100 0.023 0.000 1.071 70 T CB 0.570 69.520 68.868 0.137 0.000 0.985 70 T HN 0.527 nan 8.240 nan 0.000 0.537 71 S N 0.497 116.225 115.700 0.047 0.000 2.483 71 S HA 0.288 4.757 4.470 -0.001 0.000 0.221 71 S C 0.575 175.208 174.600 0.055 0.000 1.030 71 S CA -0.207 58.018 58.200 0.041 0.000 0.925 71 S CB -0.213 63.005 63.200 0.031 0.000 0.795 71 S HN 0.532 nan 8.310 nan 0.000 0.511 72 L N 1.697 122.971 121.223 0.084 0.000 2.322 72 L HA 0.501 4.840 4.340 -0.001 0.000 0.269 72 L C -2.683 174.232 176.870 0.075 0.000 1.012 72 L CA -2.685 52.197 54.840 0.071 0.000 0.815 72 L CB 0.964 43.064 42.059 0.069 0.000 1.295 72 L HN -0.145 nan 8.230 nan 0.000 0.438 73 P HA 0.063 nan 4.420 nan 0.000 0.269 73 P C -1.024 176.301 177.300 0.042 0.000 1.217 73 P CA -0.152 62.974 63.100 0.043 0.000 0.783 73 P CB 0.665 32.380 31.700 0.025 0.000 0.898 74 V N 3.222 123.159 119.914 0.040 0.000 2.513 74 V HA 0.307 4.426 4.120 -0.001 0.000 0.299 74 V C -0.054 176.040 176.094 0.000 0.000 1.035 74 V CA -0.552 61.758 62.300 0.017 0.000 0.889 74 V CB 1.415 33.264 31.823 0.044 0.000 0.988 74 V HN 0.280 nan 8.190 nan 0.000 0.440 75 L N 5.755 126.966 121.223 -0.021 0.000 2.317 75 L HA 0.622 4.961 4.340 -0.001 0.000 0.281 75 L C -0.335 176.516 176.870 -0.032 0.000 1.024 75 L CA 0.032 54.858 54.840 -0.023 0.000 0.810 75 L CB 1.486 43.529 42.059 -0.026 0.000 1.240 75 L HN 0.452 nan 8.230 nan 0.000 0.427 76 I N 3.025 123.576 120.570 -0.031 0.000 2.466 76 I HA 0.474 4.643 4.170 -0.001 0.000 0.289 76 I C -0.365 175.717 176.117 -0.059 0.000 1.026 76 I CA -0.703 60.574 61.300 -0.040 0.000 1.078 76 I CB 1.858 39.841 38.000 -0.027 0.000 1.249 76 I HN 0.484 nan 8.210 nan 0.000 0.429 77 R N 6.102 126.558 120.500 -0.074 0.000 2.387 77 R HA 0.697 5.037 4.340 -0.001 0.000 0.314 77 R C -1.116 175.089 176.300 -0.158 0.000 0.958 77 R CA -0.659 55.377 56.100 -0.108 0.000 0.846 77 R CB 1.938 32.187 30.300 -0.086 0.000 1.147 77 R HN 0.491 nan 8.270 nan 0.000 0.447 78 L N 4.369 125.430 121.223 -0.269 0.000 2.334 78 L HA 0.394 4.733 4.340 -0.001 0.000 0.275 78 L C -1.386 175.145 176.870 -0.566 0.000 1.036 78 L CA -2.235 52.337 54.840 -0.447 0.000 0.807 78 L CB 1.782 43.435 42.059 -0.677 0.000 1.231 78 L HN 0.413 nan 8.230 nan 0.000 0.438 79 P HA -0.163 nan 4.420 nan 0.000 0.220 79 P C 1.079 178.296 177.300 -0.138 0.000 1.148 79 P CA 1.395 64.378 63.100 -0.196 0.000 0.803 79 P CB 0.044 31.731 31.700 -0.022 0.000 0.782 80 F N -2.459 117.493 119.950 0.003 0.000 2.569 80 F HA 0.357 4.883 4.527 -0.001 0.000 0.295 80 F C 1.054 176.854 175.800 0.001 0.000 1.115 80 F CA -0.468 57.533 58.000 0.001 0.000 1.450 80 F CB -0.713 38.288 39.000 0.001 0.000 1.107 80 F HN -0.331 nan 8.300 nan 0.000 0.563 81 R N 1.455 121.832 120.500 -0.206 0.000 2.460 81 R HA 0.303 4.642 4.340 -0.001 0.000 0.303 81 R C 1.011 177.265 176.300 -0.076 0.000 0.968 81 R CA -0.166 55.901 56.100 -0.056 0.000 0.889 81 R CB 1.080 31.348 30.300 -0.053 0.000 1.123 81 R HN 0.277 nan 8.270 nan 0.000 0.455 82 T N -1.612 112.930 114.554 -0.019 0.000 2.985 82 T HA 0.019 4.368 4.350 -0.001 0.000 0.266 82 T C 0.534 175.218 174.700 -0.027 0.000 1.076 82 T CA 0.637 62.723 62.100 -0.022 0.000 1.135 82 T CB -0.102 68.763 68.868 -0.003 0.000 0.890 82 T HN 0.456 nan 8.240 nan 0.000 0.480 83 T N 5.110 119.652 114.554 -0.021 0.000 2.761 83 T HA 0.378 4.727 4.350 -0.001 0.000 0.296 83 T C -2.437 172.243 174.700 -0.033 0.000 0.934 83 T CA -1.178 60.911 62.100 -0.019 0.000 1.091 83 T CB 0.972 69.837 68.868 -0.004 0.000 0.896 83 T HN 0.273 nan 8.240 nan 0.000 0.515 84 P HA 0.205 nan 4.420 nan 0.000 0.268 84 P C -0.153 177.132 177.300 -0.024 0.000 1.204 84 P CA -0.325 62.755 63.100 -0.035 0.000 0.768 84 P CB 0.510 32.194 31.700 -0.027 0.000 0.842 85 I N 2.634 123.187 120.570 -0.028 0.000 2.618 85 I HA 0.024 4.194 4.170 -0.001 0.000 0.284 85 I C 0.381 176.493 176.117 -0.009 0.000 1.146 85 I CA -0.026 61.266 61.300 -0.013 0.000 1.425 85 I CB 0.565 38.556 38.000 -0.013 0.000 1.383 85 I HN 0.051 nan 8.210 nan 0.000 0.562 86 V N 8.160 128.073 119.914 -0.001 0.000 2.378 86 V HA 0.356 4.475 4.120 -0.001 0.000 0.288 86 V C -0.027 176.072 176.094 0.009 0.000 1.016 86 V CA -0.546 61.755 62.300 0.002 0.000 0.840 86 V CB 1.363 33.187 31.823 0.002 0.000 0.994 86 V HN 0.445 nan 8.190 nan 0.000 0.431 87 L N 4.381 125.613 121.223 0.014 0.000 2.280 87 L HA 0.347 4.686 4.340 -0.001 0.000 0.287 87 L C 1.510 178.397 176.870 0.027 0.000 1.023 87 L CA -0.263 54.590 54.840 0.022 0.000 0.819 87 L CB 1.661 43.737 42.059 0.029 0.000 1.212 87 L HN 0.623 nan 8.230 nan 0.000 0.420 88 T N 0.360 114.928 114.554 0.023 0.000 2.759 88 T HA -0.129 4.220 4.350 -0.001 0.000 0.269 88 T C 0.775 175.495 174.700 0.033 0.000 1.042 88 T CA 1.564 63.678 62.100 0.024 0.000 1.140 88 T CB -0.029 68.850 68.868 0.018 0.000 0.864 88 T HN 0.628 nan 8.240 nan 0.000 0.455 89 S N -0.691 115.031 115.700 0.036 0.000 2.537 89 S HA 0.571 5.040 4.470 -0.001 0.000 0.271 89 S C -0.862 173.768 174.600 0.049 0.000 1.148 89 S CA -0.800 57.426 58.200 0.045 0.000 0.868 89 S CB 1.100 64.318 63.200 0.031 0.000 1.115 89 S HN 0.585 nan 8.310 nan 0.000 0.461 90 C N 2.274 121.615 119.300 0.070 0.000 3.336 90 C HA 0.773 5.232 4.460 -0.001 0.000 0.339 90 C C -0.885 174.152 174.990 0.079 0.000 1.468 90 C CA -1.158 57.901 59.018 0.068 0.000 1.287 90 C CB -0.318 27.470 27.740 0.080 0.000 1.682 90 C HN 0.941 nan 8.230 nan 0.000 0.451 91 L N 1.178 122.446 121.223 0.074 0.000 2.399 91 L HA 0.710 5.049 4.340 -0.001 0.000 0.266 91 L C -0.419 176.565 176.870 0.189 0.000 1.114 91 L CA -0.397 54.502 54.840 0.098 0.000 0.804 91 L CB 1.412 43.467 42.059 -0.008 0.000 1.146 91 L HN 0.620 nan 8.230 nan 0.000 0.451 92 V N 0.835 120.878 119.914 0.215 0.000 2.483 92 V HA 0.187 4.307 4.120 -0.001 0.000 0.297 92 V C -0.690 175.547 176.094 0.239 0.000 1.027 92 V CA -0.644 61.753 62.300 0.160 0.000 0.855 92 V CB 1.786 33.519 31.823 -0.150 0.000 0.995 92 V HN 0.608 nan 8.190 nan 0.000 0.424 93 D N 3.397 123.939 120.400 0.237 0.000 2.393 93 D HA 0.132 4.771 4.640 -0.001 0.000 0.232 93 D C 1.442 177.711 176.300 -0.052 0.000 1.192 93 D CA 0.155 54.221 54.000 0.110 0.000 0.882 93 D CB 1.566 42.476 40.800 0.184 0.000 1.038 93 D HN 0.725 nan 8.370 nan 0.000 0.499 94 T N 0.624 115.097 114.554 -0.135 0.000 3.113 94 T HA 0.014 4.363 4.350 -0.001 0.000 0.263 94 T C 1.226 175.761 174.700 -0.275 0.000 1.143 94 T CA 0.881 62.875 62.100 -0.177 0.000 1.090 94 T CB 0.348 69.118 68.868 -0.163 0.000 0.922 94 T HN 0.237 nan 8.240 nan 0.000 0.521 95 K N 0.444 120.579 120.400 -0.441 0.000 2.506 95 K HA 0.320 4.640 4.320 -0.001 0.000 0.237 95 K C 1.471 177.778 176.600 -0.487 0.000 1.276 95 K CA 0.010 55.971 56.287 -0.543 0.000 0.753 95 K CB 0.347 32.323 32.500 -0.874 0.000 1.627 95 K HN -0.031 nan 8.250 nan 0.000 0.397 96 N N 2.051 120.340 118.700 -0.686 0.000 2.449 96 N HA -0.021 4.719 4.740 -0.001 0.000 0.191 96 N C -0.570 174.600 175.510 -0.566 0.000 1.161 96 N CA 0.325 52.924 53.050 -0.753 0.000 0.863 96 N CB -0.043 37.607 38.487 -1.395 0.000 0.980 96 N HN 0.306 nan 8.380 nan 0.000 0.458 97 N N 0.485 118.997 118.700 -0.314 0.000 2.727 97 N HA -0.160 4.580 4.740 -0.001 0.000 0.249 97 N C -1.139 174.413 175.510 0.070 0.000 1.048 97 N CA 0.239 53.239 53.050 -0.083 0.000 0.714 97 N CB -0.485 37.974 38.487 -0.047 0.000 0.959 97 N HN 0.283 nan 8.380 nan 0.000 0.544 98 W N 0.480 121.855 121.300 0.126 0.000 2.238 98 W HA 0.492 5.152 4.660 -0.001 0.000 0.321 98 W C 0.543 177.140 176.519 0.130 0.000 1.293 98 W CA -0.852 56.572 57.345 0.133 0.000 1.204 98 W CB 0.500 30.065 29.460 0.174 0.000 1.167 98 W HN 0.165 nan 8.180 nan 0.000 0.553 99 A N 5.474 128.489 122.820 0.325 0.000 2.311 99 A HA 0.813 5.132 4.320 -0.001 0.000 0.306 99 A C -1.032 176.642 177.584 0.150 0.000 1.189 99 A CA -0.611 51.551 52.037 0.209 0.000 0.791 99 A CB 0.516 19.605 19.000 0.149 0.000 1.172 99 A HN 0.537 nan 8.150 nan 0.000 0.481 100 I N 4.173 124.818 120.570 0.125 0.000 2.534 100 I HA 0.240 4.409 4.170 -0.001 0.000 0.286 100 I C -0.871 175.275 176.117 0.049 0.000 1.094 100 I CA -0.578 60.761 61.300 0.065 0.000 1.055 100 I CB 1.790 39.812 38.000 0.036 0.000 1.225 100 I HN 0.423 nan 8.210 nan 0.000 0.435 101 I N 5.476 126.068 120.570 0.036 0.000 2.363 101 I HA 0.293 4.462 4.170 -0.001 0.000 0.292 101 I C 1.010 177.136 176.117 0.016 0.000 1.075 101 I CA 0.379 61.697 61.300 0.030 0.000 1.333 101 I CB 0.253 38.275 38.000 0.035 0.000 1.415 101 I HN 0.630 nan 8.210 nan 0.000 0.502 102 G N 6.140 114.946 108.800 0.010 0.000 2.642 102 G HA2 0.387 4.346 3.960 -0.001 0.000 0.291 102 G HA3 0.387 4.346 3.960 -0.001 0.000 0.291 102 G C 0.839 175.740 174.900 0.003 0.000 1.345 102 G CA -0.533 44.564 45.100 -0.004 0.000 1.043 102 G HN 0.537 nan 8.290 nan 0.000 0.528 103 R N -0.362 120.136 120.500 -0.004 0.000 2.189 103 R HA -0.057 4.282 4.340 -0.001 0.000 0.218 103 R C 2.144 178.447 176.300 0.006 0.000 1.074 103 R CA 1.386 57.486 56.100 0.002 0.000 0.991 103 R CB -0.036 30.262 30.300 -0.004 0.000 0.883 103 R HN 0.707 nan 8.270 nan 0.000 0.457 104 D N 0.787 121.189 120.400 0.003 0.000 2.104 104 D HA -0.178 4.461 4.640 -0.001 0.000 0.194 104 D C 1.656 177.963 176.300 0.013 0.000 0.994 104 D CA 1.625 55.630 54.000 0.007 0.000 0.830 104 D CB -0.410 40.394 40.800 0.006 0.000 0.959 104 D HN 0.148 nan 8.370 nan 0.000 0.452 105 A N 0.522 123.351 122.820 0.016 0.000 1.897 105 A HA 0.065 4.384 4.320 -0.001 0.000 0.215 105 A C 2.559 180.159 177.584 0.028 0.000 1.181 105 A CA 0.931 52.980 52.037 0.020 0.000 0.620 105 A CB -0.872 18.140 19.000 0.020 0.000 0.821 105 A HN 0.260 nan 8.150 nan 0.000 0.443 106 L N -0.500 120.741 121.223 0.030 0.000 2.131 106 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 106 L C 2.830 179.721 176.870 0.036 0.000 1.092 106 L CA 1.697 56.561 54.840 0.040 0.000 0.759 106 L CB -0.513 41.566 42.059 0.034 0.000 0.903 106 L HN 0.610 nan 8.230 nan 0.000 0.435 107 Q N 0.273 120.088 119.800 0.025 0.000 2.050 107 Q HA -0.266 4.074 4.340 -0.001 0.000 0.202 107 Q C 2.147 178.162 176.000 0.025 0.000 0.980 107 Q CA 1.720 57.536 55.803 0.022 0.000 0.840 107 Q CB -0.012 28.735 28.738 0.015 0.000 0.898 107 Q HN 0.560 nan 8.270 nan 0.000 0.424 108 Q N -0.969 118.845 119.800 0.024 0.000 2.369 108 Q HA -0.089 4.250 4.340 -0.001 0.000 0.206 108 Q C 2.081 178.103 176.000 0.036 0.000 0.963 108 Q CA 0.777 56.594 55.803 0.024 0.000 0.894 108 Q CB 0.117 28.866 28.738 0.017 0.000 0.965 108 Q HN 0.437 nan 8.270 nan 0.000 0.475 109 C N 0.325 119.655 119.300 0.051 0.000 2.448 109 C HA -0.031 4.428 4.460 -0.001 0.000 0.280 109 C C 0.803 175.843 174.990 0.083 0.000 1.398 109 C CA 0.255 59.326 59.018 0.088 0.000 1.774 109 C CB -0.440 27.367 27.740 0.112 0.000 1.888 109 C HN 0.581 nan 8.230 nan 0.000 0.519 110 Q N -1.170 118.660 119.800 0.051 0.000 2.502 110 Q HA -0.160 4.180 4.340 -0.001 0.000 0.273 110 Q C 0.403 176.422 176.000 0.031 0.000 1.127 110 Q CA 0.422 56.246 55.803 0.035 0.000 0.952 110 Q CB -1.921 26.834 28.738 0.028 0.000 1.333 110 Q HN 0.788 nan 8.270 nan 0.000 0.494 111 G N 0.541 109.366 108.800 0.042 0.000 2.442 111 G HA2 0.439 4.398 3.960 -0.001 0.000 0.249 111 G HA3 0.439 4.398 3.960 -0.001 0.000 0.249 111 G C 0.309 175.224 174.900 0.025 0.000 1.263 111 G CA 0.281 45.403 45.100 0.036 0.000 0.846 111 G HN 0.414 nan 8.290 nan 0.000 0.555 112 V N 0.826 120.754 119.914 0.023 0.000 3.040 112 V HA 0.708 4.827 4.120 -0.001 0.000 0.312 112 V C -0.224 175.898 176.094 0.048 0.000 1.115 112 V CA -1.426 60.894 62.300 0.032 0.000 0.998 112 V CB 1.894 33.735 31.823 0.030 0.000 1.042 112 V HN 0.620 nan 8.190 nan 0.000 0.433 113 L N 2.837 124.094 121.223 0.057 0.000 2.292 113 L HA 0.521 4.861 4.340 -0.001 0.000 0.284 113 L C -1.289 175.662 176.870 0.136 0.000 1.065 113 L CA -0.597 54.283 54.840 0.068 0.000 0.806 113 L CB 1.427 43.507 42.059 0.035 0.000 1.175 113 L HN 0.888 nan 8.230 nan 0.000 0.431 114 Y N 5.156 125.447 120.300 -0.014 0.000 2.331 114 Y HA 0.521 5.070 4.550 -0.001 0.000 0.334 114 Y C -1.189 174.704 175.900 -0.013 0.000 0.960 114 Y CA -1.084 57.008 58.100 -0.014 0.000 1.130 114 Y CB 1.101 39.551 38.460 -0.016 0.000 1.164 114 Y HN 0.318 nan 8.280 nan 0.000 0.458 115 L N 8.799 129.716 121.223 -0.510 0.000 2.318 115 L HA 0.527 4.866 4.340 -0.001 0.000 0.277 115 L C -1.985 174.458 176.870 -0.712 0.000 1.008 115 L CA -1.892 52.648 54.840 -0.499 0.000 0.846 115 L CB 0.796 42.724 42.059 -0.218 0.000 1.220 115 L HN 0.561 nan 8.230 nan 0.000 0.423 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.808 63.100 -0.486 0.000 0.800 116 P CB 0.000 31.548 31.700 -0.254 0.000 0.726