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 3lin_1_K 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 0.000 177.174 177.300 -0.209 0.000 1.155 1 P CA 0.000 62.912 63.100 -0.313 0.000 0.800 1 P CB 0.000 31.529 31.700 -0.285 0.000 0.726 2 V N 1.037 120.877 119.914 -0.124 0.000 2.432 2 V HA 0.368 4.488 4.120 -0.000 0.000 0.275 2 V C 0.340 176.403 176.094 -0.051 0.000 1.043 2 V CA -0.286 61.972 62.300 -0.071 0.000 0.925 2 V CB 0.916 32.713 31.823 -0.043 0.000 0.985 2 V HN 0.343 nan 8.190 nan 0.000 0.466 3 I N 7.256 127.806 120.570 -0.033 0.000 2.354 3 I HA 0.425 4.595 4.170 -0.000 0.000 0.286 3 I C -2.014 174.102 176.117 -0.003 0.000 1.007 3 I CA -1.506 59.783 61.300 -0.017 0.000 1.167 3 I CB 1.427 39.419 38.000 -0.012 0.000 1.320 3 I HN 0.502 nan 8.210 nan 0.000 0.458 4 P HA 0.340 nan 4.420 nan 0.000 0.272 4 P C -1.026 176.273 177.300 -0.001 0.000 1.230 4 P CA -0.356 62.745 63.100 0.002 0.000 0.788 4 P CB 0.579 32.279 31.700 0.000 0.000 0.949 5 L N 2.062 123.284 121.223 -0.003 0.000 2.333 5 L HA 0.534 4.874 4.340 -0.000 0.000 0.280 5 L C -0.294 176.571 176.870 -0.009 0.000 1.004 5 L CA -0.419 54.417 54.840 -0.007 0.000 0.820 5 L CB 1.635 43.688 42.059 -0.010 0.000 1.247 5 L HN 0.347 nan 8.230 nan 0.000 0.416 6 D N 4.473 124.868 120.400 -0.009 0.000 2.890 6 D HA 0.294 4.934 4.640 -0.000 0.000 0.233 6 D C -1.937 174.356 176.300 -0.010 0.000 1.306 6 D CA -1.569 52.426 54.000 -0.009 0.000 0.929 6 D CB 2.716 43.512 40.800 -0.006 0.000 1.512 6 D HN 0.117 nan 8.370 nan 0.000 0.568 7 P HA -0.064 nan 4.420 nan 0.000 0.218 7 P C 0.936 178.229 177.300 -0.011 0.000 1.148 7 P CA 0.788 63.880 63.100 -0.013 0.000 0.822 7 P CB 0.244 31.937 31.700 -0.012 0.000 0.784 8 A N -0.573 122.243 122.820 -0.008 0.000 2.169 8 A HA 0.044 4.364 4.320 -0.000 0.000 0.212 8 A C 1.206 178.787 177.584 -0.004 0.000 1.153 8 A CA 0.320 52.353 52.037 -0.006 0.000 0.756 8 A CB -0.371 18.627 19.000 -0.003 0.000 0.813 8 A HN 0.147 nan 8.150 nan 0.000 0.471 9 R N 0.375 120.872 120.500 -0.005 0.000 2.435 9 R HA 0.357 4.697 4.340 -0.000 0.000 0.308 9 R C -0.960 175.337 176.300 -0.005 0.000 0.975 9 R CA -0.518 55.580 56.100 -0.003 0.000 0.867 9 R CB 1.522 31.821 30.300 -0.000 0.000 1.171 9 R HN 0.281 nan 8.270 nan 0.000 0.470 10 R N 3.169 123.665 120.500 -0.006 0.000 2.537 10 R HA 0.112 4.452 4.340 -0.000 0.000 0.280 10 R C -1.958 174.340 176.300 -0.002 0.000 1.058 10 R CA -1.327 54.767 56.100 -0.010 0.000 1.057 10 R CB 0.230 30.520 30.300 -0.016 0.000 0.973 10 R HN 0.312 nan 8.270 nan 0.000 0.438 11 P HA 0.063 nan 4.420 nan 0.000 0.280 11 P C -0.697 176.612 177.300 0.015 0.000 1.300 11 P CA -0.201 62.903 63.100 0.006 0.000 0.785 11 P CB 0.926 32.629 31.700 0.004 0.000 0.874 12 V N 2.203 122.130 119.914 0.023 0.000 3.001 12 V HA 0.718 4.838 4.120 -0.000 0.000 0.314 12 V C -0.574 175.548 176.094 0.047 0.000 1.099 12 V CA -1.182 61.137 62.300 0.032 0.000 0.989 12 V CB 2.642 34.482 31.823 0.028 0.000 1.040 12 V HN 0.447 nan 8.190 nan 0.000 0.434 13 I N 1.217 121.820 120.570 0.056 0.000 2.802 13 I HA 0.563 4.733 4.170 -0.000 0.000 0.298 13 I C -0.916 175.235 176.117 0.056 0.000 1.176 13 I CA -0.868 60.477 61.300 0.075 0.000 1.025 13 I CB 2.343 40.409 38.000 0.111 0.000 1.243 13 I HN 0.653 nan 8.210 nan 0.000 0.424 14 K N 5.330 125.762 120.400 0.054 0.000 2.258 14 K HA 0.653 4.973 4.320 -0.000 0.000 0.284 14 K C -0.799 175.811 176.600 0.018 0.000 1.051 14 K CA -0.297 56.009 56.287 0.033 0.000 0.923 14 K CB 1.380 33.898 32.500 0.029 0.000 1.046 14 K HN 0.601 nan 8.250 nan 0.000 0.474 15 A N 2.880 125.704 122.820 0.006 0.000 2.393 15 A HA 0.343 4.663 4.320 -0.000 0.000 0.306 15 A C -0.876 176.695 177.584 -0.021 0.000 1.050 15 A CA -0.692 51.336 52.037 -0.016 0.000 0.724 15 A CB 1.299 20.295 19.000 -0.007 0.000 1.248 15 A HN 0.655 nan 8.150 nan 0.000 0.424 16 Q N 1.822 121.601 119.800 -0.036 0.000 2.296 16 Q HA 0.546 4.886 4.340 -0.000 0.000 0.257 16 Q C -1.454 174.522 176.000 -0.039 0.000 0.942 16 Q CA -0.301 55.482 55.803 -0.033 0.000 0.939 16 Q CB 1.058 29.777 28.738 -0.033 0.000 1.198 16 Q HN 0.539 nan 8.270 nan 0.000 0.429 17 V N 4.234 124.122 119.914 -0.043 0.000 2.370 17 V HA 0.190 4.310 4.120 -0.000 0.000 0.283 17 V C -0.534 175.511 176.094 -0.081 0.000 1.023 17 V CA -0.686 61.578 62.300 -0.060 0.000 0.857 17 V CB 1.615 33.398 31.823 -0.066 0.000 0.985 17 V HN 0.727 nan 8.190 nan 0.000 0.443 18 D N 3.221 123.576 120.400 -0.076 0.000 2.460 18 D HA 0.226 4.866 4.640 -0.000 0.000 0.232 18 D C 1.249 177.481 176.300 -0.113 0.000 1.079 18 D CA -0.134 53.817 54.000 -0.081 0.000 0.864 18 D CB 1.821 42.593 40.800 -0.045 0.000 1.048 18 D HN 0.651 nan 8.370 nan 0.000 0.523 19 T N 0.536 114.962 114.554 -0.214 0.000 3.085 19 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 19 T C 0.919 175.574 174.700 -0.075 0.000 1.127 19 T CA 0.391 62.329 62.100 -0.270 0.000 1.103 19 T CB -0.291 68.079 68.868 -0.829 0.000 0.921 19 T HN 0.613 nan 8.240 nan 0.000 0.510 20 Q N 0.123 119.888 119.800 -0.058 0.000 2.452 20 Q HA -0.211 4.129 4.340 -0.000 0.000 0.248 20 Q C 0.929 176.937 176.000 0.013 0.000 0.874 20 Q CA 1.346 57.142 55.803 -0.013 0.000 1.208 20 Q CB -2.782 25.962 28.738 0.010 0.000 1.569 20 Q HN 0.894 nan 8.270 nan 0.000 0.579 21 T N -3.890 110.672 114.554 0.013 0.000 3.010 21 T HA 0.356 4.706 4.350 -0.000 0.000 0.257 21 T C 0.405 175.123 174.700 0.029 0.000 1.020 21 T CA 0.521 62.654 62.100 0.055 0.000 0.938 21 T CB 0.701 69.661 68.868 0.154 0.000 1.049 21 T HN 0.436 nan 8.240 nan 0.000 0.522 22 S N -0.183 115.514 115.700 -0.005 0.000 2.615 22 S HA 0.357 4.827 4.470 -0.000 0.000 0.268 22 S C -1.092 173.527 174.600 0.032 0.000 1.146 22 S CA -0.997 57.213 58.200 0.017 0.000 0.818 22 S CB 0.405 63.623 63.200 0.031 0.000 1.111 22 S HN 0.206 nan 8.310 nan 0.000 0.465 23 H N 2.225 121.269 119.070 -0.042 0.000 3.193 23 H HA 0.121 4.677 4.556 0.000 0.000 0.306 23 H C -2.429 172.862 175.328 -0.061 0.000 0.960 23 H CA 0.322 56.345 56.048 -0.043 0.000 1.375 23 H CB 0.089 29.830 29.762 -0.034 0.000 1.321 23 H HN 0.343 nan 8.280 nan 0.000 0.578 24 P HA 0.114 nan 4.420 nan 0.000 0.268 24 P C -0.584 176.732 177.300 0.025 0.000 1.205 24 P CA 0.252 63.384 63.100 0.053 0.000 0.771 24 P CB 0.764 32.484 31.700 0.034 0.000 0.858 25 K N 0.939 121.318 120.400 -0.035 0.000 2.318 25 K HA 0.495 4.815 4.320 -0.000 0.000 0.249 25 K C -0.457 176.119 176.600 -0.040 0.000 0.942 25 K CA -0.618 55.637 56.287 -0.053 0.000 0.808 25 K CB 1.479 33.937 32.500 -0.070 0.000 1.189 25 K HN 0.238 nan 8.250 nan 0.000 0.428 26 T N 3.219 117.753 114.554 -0.034 0.000 2.780 26 T HA 0.446 4.796 4.350 -0.000 0.000 0.294 26 T C 0.007 174.699 174.700 -0.013 0.000 0.949 26 T CA -0.470 61.617 62.100 -0.021 0.000 1.074 26 T CB -0.144 68.714 68.868 -0.017 0.000 0.910 26 T HN 0.488 nan 8.240 nan 0.000 0.501 27 I N -0.146 120.423 120.570 -0.002 0.000 3.042 27 I HA 0.690 4.860 4.170 -0.000 0.000 0.310 27 I C -0.387 175.745 176.117 0.024 0.000 1.117 27 I CA -1.332 59.976 61.300 0.013 0.000 1.003 27 I CB 2.205 40.218 38.000 0.021 0.000 1.228 27 I HN 0.400 nan 8.210 nan 0.000 0.443 28 E N 2.548 122.769 120.200 0.035 0.000 2.259 28 E HA 0.673 5.023 4.350 -0.000 0.000 0.281 28 E C -1.078 175.554 176.600 0.053 0.000 1.027 28 E CA -0.681 55.743 56.400 0.041 0.000 0.838 28 E CB 1.383 31.107 29.700 0.040 0.000 1.066 28 E HN 0.846 nan 8.360 nan 0.000 0.401 29 A N 4.373 127.223 122.820 0.050 0.000 2.386 29 A HA 0.424 4.744 4.320 -0.000 0.000 0.311 29 A C -1.277 176.334 177.584 0.045 0.000 1.068 29 A CA -0.819 51.252 52.037 0.057 0.000 0.743 29 A CB 1.211 20.244 19.000 0.055 0.000 1.258 29 A HN 0.643 nan 8.150 nan 0.000 0.429 30 L N 2.374 123.618 121.223 0.036 0.000 2.410 30 L HA 0.383 4.723 4.340 -0.000 0.000 0.273 30 L C -0.531 176.349 176.870 0.017 0.000 1.144 30 L CA 0.161 55.009 54.840 0.012 0.000 0.863 30 L CB 0.046 42.092 42.059 -0.021 0.000 1.140 30 L HN 0.564 nan 8.230 nan 0.000 0.463 31 L N 5.564 126.798 121.223 0.019 0.000 2.407 31 L HA 0.254 4.594 4.340 -0.000 0.000 0.282 31 L C -0.330 176.544 176.870 0.007 0.000 1.110 31 L CA 0.072 54.926 54.840 0.023 0.000 0.863 31 L CB 0.183 42.262 42.059 0.033 0.000 1.207 31 L HN 0.614 nan 8.230 nan 0.000 0.454 32 D N 1.695 122.098 120.400 0.004 0.000 2.375 32 D HA 0.081 4.721 4.640 -0.000 0.000 0.259 32 D C 1.224 177.519 176.300 -0.008 0.000 1.235 32 D CA -0.372 53.621 54.000 -0.012 0.000 0.924 32 D CB 1.238 42.023 40.800 -0.025 0.000 1.143 32 D HN 0.550 nan 8.370 nan 0.000 0.529 33 T N -0.414 114.137 114.554 -0.006 0.000 2.929 33 T HA -0.048 4.302 4.350 -0.000 0.000 0.271 33 T C 1.742 176.435 174.700 -0.012 0.000 1.085 33 T CA 0.962 63.059 62.100 -0.004 0.000 1.125 33 T CB -0.067 68.800 68.868 -0.001 0.000 0.874 33 T HN 0.292 nan 8.240 nan 0.000 0.494 34 G N 0.619 109.407 108.800 -0.020 0.000 2.920 34 G HA2 0.483 4.443 3.960 -0.000 0.000 0.208 34 G HA3 0.483 4.443 3.960 -0.000 0.000 0.208 34 G C 0.427 175.308 174.900 -0.032 0.000 1.159 34 G CA 0.031 45.115 45.100 -0.026 0.000 0.784 34 G HN 0.842 nan 8.290 nan 0.000 0.535 35 A N 0.426 123.228 122.820 -0.030 0.000 2.260 35 A HA 0.526 4.846 4.320 -0.000 0.000 0.314 35 A C 0.680 178.247 177.584 -0.028 0.000 1.257 35 A CA -0.478 51.536 52.037 -0.037 0.000 0.871 35 A CB 0.836 19.814 19.000 -0.037 0.000 1.166 35 A HN 0.037 nan 8.150 nan 0.000 0.522 36 D N 1.331 121.710 120.400 -0.035 0.000 2.144 36 D HA -0.057 4.583 4.640 -0.000 0.000 0.199 36 D C 0.533 176.820 176.300 -0.021 0.000 0.984 36 D CA 1.735 55.720 54.000 -0.026 0.000 0.834 36 D CB 0.054 40.835 40.800 -0.031 0.000 0.955 36 D HN 0.626 nan 8.370 nan 0.000 0.465 37 M N -0.775 118.806 119.600 -0.031 0.000 2.550 37 M HA 0.214 4.694 4.480 -0.000 0.000 0.292 37 M C -0.903 175.391 176.300 -0.011 0.000 1.221 37 M CA -0.414 54.875 55.300 -0.018 0.000 0.873 37 M CB 2.485 35.067 32.600 -0.029 0.000 1.727 37 M HN -0.321 nan 8.290 nan 0.000 0.459 38 T N 1.908 116.472 114.554 0.017 0.000 2.899 38 T HA 0.434 4.784 4.350 -0.000 0.000 0.295 38 T C -0.876 173.864 174.700 0.066 0.000 1.033 38 T CA -0.341 61.784 62.100 0.041 0.000 1.084 38 T CB 0.685 69.584 68.868 0.051 0.000 0.979 38 T HN 0.419 nan 8.240 nan 0.000 0.532 39 V N 4.104 124.080 119.914 0.104 0.000 2.448 39 V HA 0.503 4.623 4.120 -0.000 0.000 0.295 39 V C -0.239 175.987 176.094 0.220 0.000 1.025 39 V CA -0.707 61.703 62.300 0.183 0.000 0.859 39 V CB 1.415 33.386 31.823 0.247 0.000 0.988 39 V HN 0.707 nan 8.190 nan 0.000 0.431 40 I N 6.868 127.595 120.570 0.262 0.000 2.474 40 I HA 0.464 4.634 4.170 -0.000 0.000 0.294 40 I C -2.431 173.871 176.117 0.308 0.000 1.005 40 I CA -2.277 59.185 61.300 0.269 0.000 1.113 40 I CB 2.557 40.743 38.000 0.310 0.000 1.289 40 I HN 0.419 nan 8.210 nan 0.000 0.436 41 P HA 0.129 nan 4.420 nan 0.000 0.271 41 P C 0.846 178.294 177.300 0.248 0.000 1.216 41 P CA -0.035 63.171 63.100 0.176 0.000 0.776 41 P CB 0.921 32.689 31.700 0.113 0.000 0.881 42 I N 2.687 123.353 120.570 0.159 0.000 2.423 42 I HA -0.293 3.877 4.170 -0.000 0.000 0.254 42 I C 1.883 178.150 176.117 0.250 0.000 1.151 42 I CA 1.508 62.925 61.300 0.195 0.000 1.421 42 I CB -0.173 37.834 38.000 0.011 0.000 1.079 42 I HN 0.371 nan 8.210 nan 0.000 0.431 43 A N 0.463 123.365 122.820 0.136 0.000 2.019 43 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 43 A C 2.104 179.740 177.584 0.086 0.000 1.164 43 A CA 1.274 53.363 52.037 0.087 0.000 0.644 43 A CB -0.813 18.209 19.000 0.036 0.000 0.805 43 A HN 0.542 nan 8.150 nan 0.000 0.449 44 L N -1.714 119.556 121.223 0.078 0.000 2.551 44 L HA 0.080 4.420 4.340 -0.000 0.000 0.228 44 L C -0.101 176.628 176.870 -0.235 0.000 1.153 44 L CA 0.041 54.814 54.840 -0.111 0.000 0.851 44 L CB -0.455 41.468 42.059 -0.227 0.000 0.959 44 L HN 0.268 nan 8.230 nan 0.000 0.451 45 F N -0.126 119.833 119.950 0.016 0.000 2.458 45 F HA 0.259 4.786 4.527 -0.000 0.000 0.330 45 F C 1.114 176.921 175.800 0.011 0.000 1.082 45 F CA -1.035 56.975 58.000 0.016 0.000 0.995 45 F CB 1.242 40.250 39.000 0.014 0.000 1.170 45 F HN -0.161 nan 8.300 nan 0.000 0.478 46 S N 0.381 116.199 115.700 0.196 0.000 2.573 46 S HA 0.029 4.499 4.470 -0.000 0.000 0.277 46 S C 1.044 175.707 174.600 0.105 0.000 1.346 46 S CA -0.441 57.828 58.200 0.116 0.000 1.034 46 S CB 1.012 64.262 63.200 0.084 0.000 0.879 46 S HN 0.656 nan 8.310 nan 0.000 0.528 47 S N 2.189 117.927 115.700 0.064 0.000 2.407 47 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 47 S C 1.171 175.787 174.600 0.026 0.000 1.036 47 S CA 1.635 59.859 58.200 0.039 0.000 1.013 47 S CB -0.531 62.683 63.200 0.023 0.000 0.820 47 S HN 0.811 nan 8.310 nan 0.000 0.476 48 N N 0.598 119.317 118.700 0.031 0.000 2.236 48 N HA 0.083 4.823 4.740 -0.000 0.000 0.196 48 N C -0.249 175.272 175.510 0.017 0.000 1.114 48 N CA 0.129 53.190 53.050 0.018 0.000 0.859 48 N CB 0.044 38.540 38.487 0.016 0.000 0.982 48 N HN 0.379 nan 8.380 nan 0.000 0.493 49 T N 1.249 115.824 114.554 0.034 0.000 2.940 49 T HA 0.188 4.538 4.350 -0.000 0.000 0.309 49 T C -2.425 172.268 174.700 -0.013 0.000 1.056 49 T CA -0.974 61.145 62.100 0.032 0.000 1.137 49 T CB 0.385 69.305 68.868 0.088 0.000 0.976 49 T HN -0.012 nan 8.240 nan 0.000 0.547 50 P HA 0.389 nan 4.420 nan 0.000 0.271 50 P C -0.793 176.476 177.300 -0.052 0.000 1.233 50 P CA -0.184 62.902 63.100 -0.023 0.000 0.764 50 P CB 0.320 32.017 31.700 -0.006 0.000 0.825 51 L N 3.299 124.477 121.223 -0.075 0.000 2.370 51 L HA 0.487 4.827 4.340 -0.000 0.000 0.266 51 L C 0.288 177.121 176.870 -0.061 0.000 1.002 51 L CA -1.052 53.726 54.840 -0.105 0.000 0.818 51 L CB 2.300 44.250 42.059 -0.182 0.000 1.325 51 L HN 0.178 nan 8.230 nan 0.000 0.418 52 K N 1.567 121.939 120.400 -0.045 0.000 2.130 52 K HA 0.334 4.654 4.320 -0.000 0.000 0.268 52 K C -0.611 175.983 176.600 -0.010 0.000 0.983 52 K CA -0.808 55.467 56.287 -0.020 0.000 0.893 52 K CB 0.806 33.301 32.500 -0.009 0.000 1.066 52 K HN 0.337 nan 8.250 nan 0.000 0.450 53 N N 0.994 119.693 118.700 -0.002 0.000 2.416 53 N HA 0.132 4.872 4.740 -0.000 0.000 0.246 53 N C -0.391 175.134 175.510 0.025 0.000 1.260 53 N CA 0.383 53.440 53.050 0.012 0.000 0.897 53 N CB 1.017 39.510 38.487 0.010 0.000 1.110 53 N HN 0.507 nan 8.380 nan 0.000 0.439 54 T N -0.880 113.702 114.554 0.046 0.000 2.830 54 T HA 0.324 4.674 4.350 -0.000 0.000 0.322 54 T C -1.336 173.410 174.700 0.077 0.000 1.501 54 T CA -0.555 61.577 62.100 0.053 0.000 1.036 54 T CB 0.891 69.791 68.868 0.053 0.000 1.379 54 T HN 0.305 nan 8.240 nan 0.000 0.493 55 S N 1.355 117.089 115.700 0.058 0.000 2.509 55 S HA 0.856 5.326 4.470 -0.000 0.000 0.297 55 S C -1.099 173.533 174.600 0.052 0.000 1.118 55 S CA -0.422 57.815 58.200 0.062 0.000 1.074 55 S CB 0.937 64.159 63.200 0.037 0.000 1.038 55 S HN 0.569 nan 8.310 nan 0.000 0.498 56 V N 5.183 125.140 119.914 0.071 0.000 2.760 56 V HA 0.490 4.610 4.120 -0.000 0.000 0.309 56 V C -0.844 175.265 176.094 0.025 0.000 1.077 56 V CA -0.828 61.483 62.300 0.017 0.000 0.910 56 V CB 2.007 33.811 31.823 -0.033 0.000 1.008 56 V HN 0.801 nan 8.190 nan 0.000 0.424 57 L N 4.399 125.617 121.223 -0.009 0.000 2.265 57 L HA 0.820 5.160 4.340 -0.000 0.000 0.289 57 L C 0.320 177.186 176.870 -0.007 0.000 1.033 57 L CA 0.368 55.208 54.840 0.000 0.000 0.814 57 L CB 0.824 42.880 42.059 -0.006 0.000 1.203 57 L HN 0.837 nan 8.230 nan 0.000 0.423 58 G N 2.316 111.128 108.800 0.021 0.000 3.042 58 G HA2 0.512 4.472 3.960 -0.000 0.000 0.278 58 G HA3 0.512 4.472 3.960 -0.000 0.000 0.278 58 G C 0.588 175.501 174.900 0.021 0.000 1.371 58 G CA 0.122 45.236 45.100 0.024 0.000 1.009 58 G HN 0.705 nan 8.290 nan 0.000 0.523 59 A N -0.876 121.953 122.820 0.015 0.000 1.978 59 A HA 0.087 4.407 4.320 -0.000 0.000 0.220 59 A C 2.378 179.975 177.584 0.022 0.000 1.170 59 A CA 2.436 54.479 52.037 0.010 0.000 0.636 59 A CB -0.816 18.182 19.000 -0.002 0.000 0.810 59 A HN 1.251 nan 8.150 nan 0.000 0.448 60 G N -1.818 107.007 108.800 0.041 0.000 2.650 60 G HA2 0.427 4.387 3.960 -0.000 0.000 0.214 60 G HA3 0.427 4.387 3.960 -0.000 0.000 0.214 60 G C 0.870 175.781 174.900 0.017 0.000 1.136 60 G CA 0.733 45.856 45.100 0.037 0.000 0.789 60 G HN 1.671 nan 8.290 nan 0.000 0.536 61 G N -1.062 107.748 108.800 0.017 0.000 2.373 61 G HA2 0.100 4.060 3.960 -0.000 0.000 0.634 61 G HA3 0.100 4.060 3.960 -0.000 0.000 0.634 61 G C -0.921 173.985 174.900 0.011 0.000 1.267 61 G CA -0.404 44.701 45.100 0.008 0.000 1.008 61 G HN 0.464 nan 8.290 nan 0.000 0.497 62 Q N 0.010 119.814 119.800 0.007 0.000 2.295 62 Q HA 0.616 4.956 4.340 -0.000 0.000 0.259 62 Q C 0.192 176.197 176.000 0.008 0.000 0.976 62 Q CA 0.597 56.409 55.803 0.015 0.000 0.923 62 Q CB 1.100 29.845 28.738 0.013 0.000 1.185 62 Q HN 0.880 nan 8.270 nan 0.000 0.410 63 T N 3.237 117.811 114.554 0.033 0.000 2.807 63 T HA 0.295 4.645 4.350 -0.000 0.000 0.279 63 T C 0.128 174.880 174.700 0.087 0.000 0.993 63 T CA -0.499 61.613 62.100 0.019 0.000 0.970 63 T CB 0.859 69.671 68.868 -0.092 0.000 0.950 63 T HN 0.707 nan 8.240 nan 0.000 0.441 64 Q N 2.574 122.416 119.800 0.070 0.000 2.392 64 Q HA 0.117 4.457 4.340 -0.000 0.000 0.219 64 Q C 0.488 176.540 176.000 0.087 0.000 0.895 64 Q CA 0.443 56.291 55.803 0.074 0.000 0.929 64 Q CB 0.749 29.515 28.738 0.046 0.000 1.077 64 Q HN 0.741 nan 8.270 nan 0.000 0.532 65 D N -0.209 120.257 120.400 0.110 0.000 2.431 65 D HA 0.021 4.661 4.640 -0.000 0.000 0.227 65 D C 1.639 177.979 176.300 0.066 0.000 1.030 65 D CA 0.171 54.221 54.000 0.084 0.000 0.897 65 D CB 0.084 40.929 40.800 0.075 0.000 1.058 65 D HN 0.348 nan 8.370 nan 0.000 0.500 66 H N -0.292 118.707 119.070 -0.118 0.000 2.353 66 H HA -0.031 4.525 4.556 -0.000 0.000 0.300 66 H C 0.203 175.242 175.328 -0.482 0.000 1.090 66 H CA 0.763 56.591 56.048 -0.366 0.000 1.327 66 H CB 0.255 29.714 29.762 -0.504 0.000 1.383 66 H HN 0.053 nan 8.280 nan 0.000 0.508 67 F N 0.372 120.384 119.950 0.103 0.000 2.492 67 F HA 0.385 4.911 4.527 -0.000 0.000 0.327 67 F C 0.312 176.114 175.800 0.004 0.000 1.079 67 F CA -0.842 57.187 58.000 0.048 0.000 0.967 67 F CB 1.573 40.618 39.000 0.076 0.000 1.169 67 F HN -0.258 nan 8.300 nan 0.000 0.472 68 K N 1.972 122.468 120.400 0.160 0.000 2.400 68 K HA 0.644 4.963 4.320 -0.000 0.000 0.246 68 K C -1.263 175.361 176.600 0.040 0.000 0.995 68 K CA -0.902 55.412 56.287 0.045 0.000 0.840 68 K CB 2.767 35.234 32.500 -0.055 0.000 1.293 68 K HN 0.506 nan 8.250 nan 0.000 0.445 69 L N 1.012 122.237 121.223 0.004 0.000 2.334 69 L HA 0.306 4.646 4.340 -0.000 0.000 0.275 69 L C 0.756 177.602 176.870 -0.040 0.000 1.036 69 L CA -0.514 54.326 54.840 0.001 0.000 0.807 69 L CB 1.696 43.762 42.059 0.011 0.000 1.231 69 L HN 0.771 nan 8.230 nan 0.000 0.438 70 T N -1.481 113.064 114.554 -0.015 0.000 2.802 70 T HA 0.108 4.458 4.350 -0.000 0.000 0.305 70 T C 0.857 175.565 174.700 0.013 0.000 1.053 70 T CA -0.578 61.517 62.100 -0.008 0.000 1.058 70 T CB 0.984 69.925 68.868 0.122 0.000 0.988 70 T HN 0.582 nan 8.240 nan 0.000 0.539 71 S N 0.158 115.875 115.700 0.029 0.000 2.497 71 S HA 0.297 4.767 4.470 -0.000 0.000 0.221 71 S C 0.537 175.168 174.600 0.051 0.000 1.037 71 S CA -0.279 57.941 58.200 0.032 0.000 0.920 71 S CB -0.155 63.058 63.200 0.021 0.000 0.800 71 S HN 0.522 nan 8.310 nan 0.000 0.505 72 L N 1.770 123.043 121.223 0.083 0.000 2.322 72 L HA 0.507 4.847 4.340 -0.000 0.000 0.269 72 L C -2.694 174.227 176.870 0.085 0.000 1.012 72 L CA -2.671 52.215 54.840 0.077 0.000 0.815 72 L CB 1.063 43.171 42.059 0.082 0.000 1.295 72 L HN -0.140 nan 8.230 nan 0.000 0.438 73 P HA 0.064 nan 4.420 nan 0.000 0.270 73 P C -1.071 176.265 177.300 0.059 0.000 1.223 73 P CA -0.177 62.956 63.100 0.053 0.000 0.785 73 P CB 0.669 32.388 31.700 0.033 0.000 0.923 74 V N 2.872 122.819 119.914 0.054 0.000 2.495 74 V HA 0.331 4.451 4.120 -0.000 0.000 0.298 74 V C 0.060 176.161 176.094 0.011 0.000 1.031 74 V CA -0.558 61.763 62.300 0.035 0.000 0.871 74 V CB 1.220 33.078 31.823 0.059 0.000 0.988 74 V HN 0.288 nan 8.190 nan 0.000 0.432 75 L N 5.826 127.043 121.223 -0.009 0.000 2.309 75 L HA 0.663 5.003 4.340 -0.000 0.000 0.282 75 L C -0.629 176.225 176.870 -0.027 0.000 1.036 75 L CA -0.397 54.433 54.840 -0.016 0.000 0.806 75 L CB 1.368 43.416 42.059 -0.019 0.000 1.220 75 L HN 0.437 nan 8.230 nan 0.000 0.429 76 I N 3.050 123.602 120.570 -0.030 0.000 2.447 76 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 76 I C -0.414 175.666 176.117 -0.062 0.000 1.023 76 I CA -0.517 60.760 61.300 -0.039 0.000 1.083 76 I CB 2.036 40.020 38.000 -0.027 0.000 1.245 76 I HN 0.600 nan 8.210 nan 0.000 0.434 77 R N 6.081 126.538 120.500 -0.072 0.000 2.393 77 R HA 0.677 5.017 4.340 -0.000 0.000 0.310 77 R C -0.874 175.339 176.300 -0.146 0.000 0.968 77 R CA -0.704 55.333 56.100 -0.105 0.000 0.867 77 R CB 2.003 32.254 30.300 -0.082 0.000 1.124 77 R HN 0.497 nan 8.270 nan 0.000 0.450 78 L N 3.994 125.063 121.223 -0.257 0.000 2.416 78 L HA 0.351 4.691 4.340 -0.000 0.000 0.262 78 L C -1.362 175.280 176.870 -0.380 0.000 1.093 78 L CA -2.143 52.461 54.840 -0.393 0.000 0.801 78 L CB 1.262 42.872 42.059 -0.749 0.000 1.191 78 L HN 0.381 nan 8.230 nan 0.000 0.459 79 P HA -0.143 nan 4.420 nan 0.000 0.218 79 P C 0.713 177.990 177.300 -0.038 0.000 1.149 79 P CA 1.335 64.396 63.100 -0.066 0.000 0.817 79 P CB 0.082 31.837 31.700 0.092 0.000 0.785 80 F N -2.267 117.684 119.950 0.002 0.000 2.641 80 F HA 0.435 4.962 4.527 0.000 0.000 0.302 80 F C 0.372 176.173 175.800 0.001 0.000 1.098 80 F CA -0.878 57.123 58.000 0.001 0.000 1.318 80 F CB -0.111 38.890 39.000 0.001 0.000 1.035 80 F HN -0.362 nan 8.300 nan 0.000 0.551 81 R N 0.121 120.455 120.500 -0.277 0.000 2.564 81 R HA 0.283 4.623 4.340 -0.000 0.000 0.284 81 R C 0.614 176.839 176.300 -0.125 0.000 1.031 81 R CA 0.093 56.090 56.100 -0.170 0.000 0.904 81 R CB 1.855 31.997 30.300 -0.262 0.000 1.199 81 R HN 0.207 nan 8.270 nan 0.000 0.443 82 T N -2.165 112.354 114.554 -0.059 0.000 2.978 82 T HA -0.034 4.316 4.350 -0.000 0.000 0.262 82 T C 0.993 175.665 174.700 -0.047 0.000 1.063 82 T CA 0.648 62.722 62.100 -0.045 0.000 1.140 82 T CB 0.038 68.894 68.868 -0.020 0.000 0.886 82 T HN 0.384 nan 8.240 nan 0.000 0.470 83 T N 5.028 119.555 114.554 -0.045 0.000 2.851 83 T HA 0.372 4.721 4.350 -0.000 0.000 0.298 83 T C -2.397 172.271 174.700 -0.054 0.000 0.977 83 T CA -1.071 61.006 62.100 -0.038 0.000 1.126 83 T CB 0.966 69.819 68.868 -0.025 0.000 0.916 83 T HN 0.267 nan 8.240 nan 0.000 0.529 84 P HA 0.311 nan 4.420 nan 0.000 0.275 84 P C -0.270 177.009 177.300 -0.036 0.000 1.228 84 P CA -0.515 62.557 63.100 -0.046 0.000 0.786 84 P CB 0.603 32.282 31.700 -0.034 0.000 0.927 85 I N 1.757 122.304 120.570 -0.039 0.000 2.588 85 I HA 0.092 4.262 4.170 -0.000 0.000 0.283 85 I C 0.263 176.373 176.117 -0.012 0.000 1.119 85 I CA -0.263 61.024 61.300 -0.022 0.000 1.419 85 I CB 0.699 38.686 38.000 -0.023 0.000 1.394 85 I HN 0.022 nan 8.210 nan 0.000 0.562 86 V N 7.755 127.667 119.914 -0.003 0.000 2.350 86 V HA 0.336 4.456 4.120 -0.000 0.000 0.285 86 V C -0.041 176.060 176.094 0.011 0.000 1.014 86 V CA -0.550 61.752 62.300 0.004 0.000 0.831 86 V CB 1.296 33.121 31.823 0.003 0.000 1.000 86 V HN 0.441 nan 8.190 nan 0.000 0.433 87 L N 4.682 125.916 121.223 0.019 0.000 2.264 87 L HA 0.335 4.675 4.340 -0.000 0.000 0.289 87 L C 1.703 178.592 176.870 0.032 0.000 1.044 87 L CA -0.342 54.514 54.840 0.026 0.000 0.807 87 L CB 1.632 43.712 42.059 0.036 0.000 1.192 87 L HN 0.800 nan 8.230 nan 0.000 0.425 88 T N -1.486 113.085 114.554 0.027 0.000 2.867 88 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 88 T C 0.818 175.541 174.700 0.038 0.000 1.057 88 T CA 0.899 63.016 62.100 0.029 0.000 1.136 88 T CB -0.065 68.816 68.868 0.021 0.000 0.874 88 T HN 0.624 nan 8.240 nan 0.000 0.466 89 S N -0.153 115.571 115.700 0.039 0.000 2.579 89 S HA 0.691 5.161 4.470 -0.000 0.000 0.272 89 S C -0.637 173.996 174.600 0.055 0.000 1.141 89 S CA -0.623 57.607 58.200 0.050 0.000 0.843 89 S CB 1.670 64.892 63.200 0.037 0.000 1.122 89 S HN 1.002 nan 8.310 nan 0.000 0.468 90 C N 0.656 120.001 119.300 0.075 0.000 3.316 90 C HA 0.788 5.248 4.460 -0.000 0.000 0.360 90 C C -0.708 174.331 174.990 0.081 0.000 1.560 90 C CA -1.192 57.868 59.018 0.071 0.000 1.229 90 C CB -0.469 27.320 27.740 0.082 0.000 1.823 90 C HN 1.002 nan 8.230 nan 0.000 0.440 91 L N 1.053 122.321 121.223 0.075 0.000 2.439 91 L HA 0.724 5.064 4.340 -0.000 0.000 0.261 91 L C -0.352 176.629 176.870 0.186 0.000 1.153 91 L CA -0.397 54.503 54.840 0.100 0.000 0.808 91 L CB 1.100 43.166 42.059 0.011 0.000 1.126 91 L HN 0.612 nan 8.230 nan 0.000 0.460 92 V N 0.281 120.321 119.914 0.209 0.000 2.577 92 V HA 0.210 4.330 4.120 -0.000 0.000 0.303 92 V C -0.849 175.379 176.094 0.225 0.000 1.042 92 V CA -0.647 61.753 62.300 0.167 0.000 0.872 92 V CB 1.868 33.599 31.823 -0.153 0.000 0.998 92 V HN 0.648 nan 8.190 nan 0.000 0.423 93 D N 3.139 123.658 120.400 0.198 0.000 2.380 93 D HA 0.198 4.838 4.640 -0.000 0.000 0.230 93 D C 1.330 177.522 176.300 -0.181 0.000 1.154 93 D CA 0.182 54.154 54.000 -0.047 0.000 0.859 93 D CB 1.826 42.645 40.800 0.032 0.000 1.045 93 D HN 0.704 nan 8.370 nan 0.000 0.495 94 T N 1.147 115.534 114.554 -0.278 0.000 3.055 94 T HA 0.014 4.364 4.350 -0.000 0.000 0.265 94 T C 1.359 175.874 174.700 -0.308 0.000 1.111 94 T CA 0.656 62.610 62.100 -0.243 0.000 1.118 94 T CB 0.314 69.046 68.868 -0.226 0.000 0.909 94 T HN 0.177 nan 8.240 nan 0.000 0.501 95 K N 0.764 120.887 120.400 -0.462 0.000 2.274 95 K HA 0.248 4.568 4.320 -0.000 0.000 0.219 95 K C 1.600 177.909 176.600 -0.486 0.000 1.058 95 K CA 0.355 56.328 56.287 -0.523 0.000 0.920 95 K CB 0.091 32.108 32.500 -0.806 0.000 1.124 95 K HN 0.186 nan 8.250 nan 0.000 0.464 96 N N 1.131 119.418 118.700 -0.689 0.000 2.254 96 N HA -0.025 4.715 4.740 -0.000 0.000 0.190 96 N C -0.429 174.726 175.510 -0.593 0.000 1.107 96 N CA 0.181 52.761 53.050 -0.784 0.000 0.869 96 N CB 0.295 37.874 38.487 -1.513 0.000 0.983 96 N HN 0.156 nan 8.380 nan 0.000 0.487 97 N N 0.216 118.678 118.700 -0.396 0.000 2.758 97 N HA -0.141 4.599 4.740 -0.000 0.000 0.248 97 N C -1.269 174.266 175.510 0.042 0.000 1.076 97 N CA 0.257 53.233 53.050 -0.124 0.000 0.696 97 N CB -0.857 37.585 38.487 -0.075 0.000 0.979 97 N HN 0.263 nan 8.380 nan 0.000 0.550 98 W N 0.348 121.695 121.300 0.079 0.000 2.218 98 W HA 0.596 5.256 4.660 -0.000 0.000 0.326 98 W C 0.619 177.206 176.519 0.114 0.000 1.276 98 W CA -0.967 56.441 57.345 0.105 0.000 1.210 98 W CB 0.119 29.671 29.460 0.153 0.000 1.143 98 W HN 0.208 nan 8.180 nan 0.000 0.563 99 A N 4.842 127.858 122.820 0.327 0.000 2.311 99 A HA 0.824 5.144 4.320 -0.000 0.000 0.306 99 A C -1.040 176.636 177.584 0.153 0.000 1.189 99 A CA -0.602 51.558 52.037 0.205 0.000 0.791 99 A CB 0.485 19.569 19.000 0.139 0.000 1.172 99 A HN 0.528 nan 8.150 nan 0.000 0.481 100 I N 3.212 123.863 120.570 0.135 0.000 2.571 100 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 100 I C -0.845 175.310 176.117 0.062 0.000 1.115 100 I CA -0.290 61.056 61.300 0.078 0.000 1.045 100 I CB 2.148 40.183 38.000 0.059 0.000 1.238 100 I HN 0.515 nan 8.210 nan 0.000 0.424 101 I N 5.335 125.932 120.570 0.045 0.000 2.297 101 I HA 0.361 4.530 4.170 -0.000 0.000 0.291 101 I C 0.879 177.013 176.117 0.028 0.000 1.033 101 I CA 0.078 61.402 61.300 0.040 0.000 1.253 101 I CB 1.117 39.143 38.000 0.043 0.000 1.396 101 I HN 0.707 nan 8.210 nan 0.000 0.476 102 G N 5.232 114.045 108.800 0.022 0.000 2.671 102 G HA2 0.334 4.294 3.960 -0.000 0.000 0.275 102 G HA3 0.334 4.294 3.960 -0.000 0.000 0.275 102 G C 0.768 175.676 174.900 0.014 0.000 1.368 102 G CA -0.504 44.602 45.100 0.010 0.000 1.044 102 G HN 0.565 nan 8.290 nan 0.000 0.543 103 R N -0.171 120.334 120.500 0.007 0.000 2.152 103 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 103 R C 2.204 178.513 176.300 0.014 0.000 1.117 103 R CA 1.575 57.682 56.100 0.011 0.000 0.981 103 R CB -0.195 30.108 30.300 0.005 0.000 0.870 103 R HN 0.703 nan 8.270 nan 0.000 0.451 104 D N 1.151 121.558 120.400 0.012 0.000 2.106 104 D HA -0.206 4.434 4.640 -0.000 0.000 0.191 104 D C 1.709 178.020 176.300 0.018 0.000 0.997 104 D CA 1.772 55.781 54.000 0.014 0.000 0.834 104 D CB -0.527 40.281 40.800 0.014 0.000 0.956 104 D HN 0.186 nan 8.370 nan 0.000 0.448 105 A N 0.256 123.089 122.820 0.021 0.000 1.929 105 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 105 A C 2.570 180.172 177.584 0.030 0.000 1.176 105 A CA 0.947 52.998 52.037 0.022 0.000 0.628 105 A CB -0.816 18.198 19.000 0.023 0.000 0.816 105 A HN 0.275 nan 8.150 nan 0.000 0.444 106 L N -0.724 120.520 121.223 0.035 0.000 2.083 106 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 106 L C 2.844 179.740 176.870 0.043 0.000 1.083 106 L CA 1.728 56.596 54.840 0.047 0.000 0.752 106 L CB -0.544 41.540 42.059 0.042 0.000 0.899 106 L HN 0.590 nan 8.230 nan 0.000 0.433 107 Q N 0.170 119.989 119.800 0.031 0.000 2.096 107 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 107 Q C 2.172 178.190 176.000 0.028 0.000 0.982 107 Q CA 1.837 57.656 55.803 0.027 0.000 0.850 107 Q CB -0.016 28.733 28.738 0.019 0.000 0.901 107 Q HN 0.561 nan 8.270 nan 0.000 0.422 108 Q N -0.726 119.090 119.800 0.026 0.000 2.297 108 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 108 Q C 1.975 177.994 176.000 0.031 0.000 0.962 108 Q CA 1.131 56.948 55.803 0.022 0.000 0.879 108 Q CB 0.195 28.941 28.738 0.013 0.000 0.947 108 Q HN 0.645 nan 8.270 nan 0.000 0.462 109 C N -0.684 118.646 119.300 0.048 0.000 2.614 109 C HA 0.302 4.762 4.460 -0.000 0.000 0.299 109 C C 0.310 175.357 174.990 0.095 0.000 1.293 109 C CA -0.689 58.377 59.018 0.081 0.000 1.713 109 C CB -1.060 26.750 27.740 0.117 0.000 1.890 109 C HN 0.428 nan 8.230 nan 0.000 0.602 110 Q N 0.470 120.306 119.800 0.061 0.000 2.453 110 Q HA -0.153 4.187 4.340 -0.000 0.000 0.294 110 Q C 0.704 176.734 176.000 0.050 0.000 1.295 110 Q CA 0.699 56.531 55.803 0.048 0.000 0.853 110 Q CB -1.790 26.972 28.738 0.040 0.000 1.193 110 Q HN 0.972 nan 8.270 nan 0.000 0.461 111 G N 0.292 109.128 108.800 0.059 0.000 2.441 111 G HA2 0.429 4.388 3.960 -0.000 0.000 0.243 111 G HA3 0.429 4.388 3.960 -0.000 0.000 0.243 111 G C 0.227 175.148 174.900 0.036 0.000 1.281 111 G CA 0.214 45.345 45.100 0.052 0.000 0.854 111 G HN 0.494 nan 8.290 nan 0.000 0.560 112 V N 0.407 120.340 119.914 0.032 0.000 3.040 112 V HA 0.754 4.874 4.120 -0.000 0.000 0.312 112 V C -0.776 175.347 176.094 0.050 0.000 1.115 112 V CA -1.496 60.827 62.300 0.039 0.000 0.998 112 V CB 1.894 33.741 31.823 0.039 0.000 1.042 112 V HN 0.544 nan 8.190 nan 0.000 0.433 113 L N 2.969 124.226 121.223 0.056 0.000 2.312 113 L HA 0.593 4.932 4.340 -0.000 0.000 0.281 113 L C -0.863 176.082 176.870 0.126 0.000 1.070 113 L CA -0.287 54.592 54.840 0.065 0.000 0.805 113 L CB 1.063 43.140 42.059 0.031 0.000 1.174 113 L HN 0.874 nan 8.230 nan 0.000 0.434 114 Y N 5.078 125.370 120.300 -0.013 0.000 2.331 114 Y HA 0.579 5.129 4.550 -0.000 0.000 0.334 114 Y C -1.326 174.567 175.900 -0.012 0.000 0.960 114 Y CA -1.099 56.994 58.100 -0.013 0.000 1.130 114 Y CB 1.131 39.582 38.460 -0.015 0.000 1.164 114 Y HN 0.418 nan 8.280 nan 0.000 0.458 115 L N 9.235 130.120 121.223 -0.563 0.000 2.295 115 L HA 0.443 4.783 4.340 -0.000 0.000 0.281 115 L C -1.845 174.544 176.870 -0.800 0.000 1.018 115 L CA -1.913 52.613 54.840 -0.523 0.000 0.841 115 L CB 0.959 42.872 42.059 -0.243 0.000 1.218 115 L HN 0.601 nan 8.230 nan 0.000 0.424 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.772 63.100 -0.547 0.000 0.800 116 P CB 0.000 31.565 31.700 -0.225 0.000 0.726