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_B 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 0.000 177.170 177.300 -0.216 0.000 1.155 1 P CA 0.000 62.917 63.100 -0.305 0.000 0.800 1 P CB 0.000 31.534 31.700 -0.277 0.000 0.726 2 V N 1.448 121.285 119.914 -0.130 0.000 2.432 2 V HA 0.345 4.463 4.120 -0.003 0.000 0.275 2 V C 0.518 176.580 176.094 -0.054 0.000 1.043 2 V CA -0.299 61.953 62.300 -0.079 0.000 0.925 2 V CB 0.835 32.626 31.823 -0.054 0.000 0.985 2 V HN 0.330 nan 8.190 nan 0.000 0.466 3 I N 8.094 128.643 120.570 -0.035 0.000 2.359 3 I HA 0.354 4.523 4.170 -0.003 0.000 0.284 3 I C -1.774 174.344 176.117 0.001 0.000 1.018 3 I CA -1.569 59.721 61.300 -0.016 0.000 1.173 3 I CB 1.683 39.678 38.000 -0.009 0.000 1.326 3 I HN 0.518 nan 8.210 nan 0.000 0.462 4 P HA 0.357 nan 4.420 nan 0.000 0.274 4 P C -1.037 176.265 177.300 0.003 0.000 1.237 4 P CA -0.358 62.746 63.100 0.006 0.000 0.793 4 P CB 1.209 32.912 31.700 0.004 0.000 0.977 5 L N 1.535 122.759 121.223 0.002 0.000 2.333 5 L HA 0.497 4.836 4.340 -0.003 0.000 0.280 5 L C -0.225 176.642 176.870 -0.005 0.000 1.004 5 L CA -0.420 54.419 54.840 -0.002 0.000 0.820 5 L CB 1.685 43.742 42.059 -0.003 0.000 1.247 5 L HN 0.357 nan 8.230 nan 0.000 0.416 6 D N 4.396 124.792 120.400 -0.007 0.000 2.890 6 D HA 0.314 4.952 4.640 -0.003 0.000 0.233 6 D C -1.913 174.381 176.300 -0.011 0.000 1.306 6 D CA -1.561 52.435 54.000 -0.008 0.000 0.929 6 D CB 2.742 43.539 40.800 -0.006 0.000 1.512 6 D HN 0.115 nan 8.370 nan 0.000 0.568 7 P HA -0.051 nan 4.420 nan 0.000 0.218 7 P C 0.918 178.209 177.300 -0.014 0.000 1.148 7 P CA 0.690 63.781 63.100 -0.014 0.000 0.822 7 P CB 0.234 31.926 31.700 -0.012 0.000 0.784 8 A N -0.624 122.189 122.820 -0.011 0.000 2.169 8 A HA 0.005 4.323 4.320 -0.003 0.000 0.212 8 A C 1.477 179.054 177.584 -0.012 0.000 1.153 8 A CA 0.175 52.206 52.037 -0.011 0.000 0.756 8 A CB -0.611 18.385 19.000 -0.007 0.000 0.813 8 A HN 0.148 nan 8.150 nan 0.000 0.471 9 R N 0.708 121.201 120.500 -0.012 0.000 2.468 9 R HA 0.283 4.622 4.340 -0.003 0.000 0.302 9 R C -0.867 175.424 176.300 -0.015 0.000 1.041 9 R CA -0.630 55.463 56.100 -0.012 0.000 0.899 9 R CB 0.616 30.912 30.300 -0.007 0.000 1.167 9 R HN 0.311 nan 8.270 nan 0.000 0.483 10 R N 4.434 124.921 120.500 -0.021 0.000 2.522 10 R HA 0.106 4.444 4.340 -0.003 0.000 0.284 10 R C -2.037 174.253 176.300 -0.015 0.000 1.032 10 R CA -1.252 54.831 56.100 -0.027 0.000 1.049 10 R CB 0.193 30.468 30.300 -0.043 0.000 0.956 10 R HN 0.450 nan 8.270 nan 0.000 0.422 11 P HA 0.066 nan 4.420 nan 0.000 0.279 11 P C -0.396 176.907 177.300 0.006 0.000 1.318 11 P CA -0.210 62.891 63.100 0.001 0.000 0.819 11 P CB 0.905 32.607 31.700 0.004 0.000 0.927 12 V N 2.458 122.380 119.914 0.013 0.000 2.864 12 V HA 0.721 4.839 4.120 -0.003 0.000 0.314 12 V C -0.400 175.717 176.094 0.038 0.000 1.073 12 V CA -1.151 61.160 62.300 0.018 0.000 0.956 12 V CB 2.533 34.362 31.823 0.009 0.000 1.023 12 V HN 0.439 nan 8.190 nan 0.000 0.435 13 I N 1.250 121.846 120.570 0.044 0.000 2.894 13 I HA 0.531 4.699 4.170 -0.003 0.000 0.302 13 I C -0.785 175.354 176.117 0.036 0.000 1.188 13 I CA -0.919 60.417 61.300 0.060 0.000 1.014 13 I CB 2.389 40.449 38.000 0.100 0.000 1.242 13 I HN 0.654 nan 8.210 nan 0.000 0.430 14 K N 4.909 125.326 120.400 0.030 0.000 2.297 14 K HA 0.594 4.912 4.320 -0.003 0.000 0.286 14 K C -0.829 175.759 176.600 -0.020 0.000 1.053 14 K CA -0.285 56.007 56.287 0.008 0.000 0.940 14 K CB 1.379 33.884 32.500 0.008 0.000 1.019 14 K HN 0.588 nan 8.250 nan 0.000 0.475 15 A N 3.273 126.080 122.820 -0.022 0.000 2.359 15 A HA 0.236 4.554 4.320 -0.003 0.000 0.303 15 A C -0.606 176.956 177.584 -0.038 0.000 1.066 15 A CA -0.688 51.324 52.037 -0.042 0.000 0.730 15 A CB 1.110 20.093 19.000 -0.027 0.000 1.211 15 A HN 0.682 nan 8.150 nan 0.000 0.439 16 Q N 2.180 121.951 119.800 -0.049 0.000 2.307 16 Q HA 0.490 4.828 4.340 -0.003 0.000 0.259 16 Q C -1.312 174.658 176.000 -0.050 0.000 0.998 16 Q CA -0.059 55.718 55.803 -0.043 0.000 0.923 16 Q CB 0.787 29.503 28.738 -0.038 0.000 1.196 16 Q HN 0.534 nan 8.270 nan 0.000 0.416 17 V N 4.319 124.197 119.914 -0.059 0.000 2.448 17 V HA 0.205 4.323 4.120 -0.003 0.000 0.295 17 V C -0.566 175.466 176.094 -0.104 0.000 1.025 17 V CA -0.751 61.507 62.300 -0.070 0.000 0.859 17 V CB 1.748 33.533 31.823 -0.063 0.000 0.988 17 V HN 0.721 nan 8.190 nan 0.000 0.431 18 D N 2.962 123.307 120.400 -0.091 0.000 2.414 18 D HA 0.271 4.909 4.640 -0.003 0.000 0.232 18 D C 1.180 177.407 176.300 -0.121 0.000 1.070 18 D CA -0.065 53.871 54.000 -0.107 0.000 0.839 18 D CB 2.060 42.823 40.800 -0.062 0.000 1.079 18 D HN 0.660 nan 8.370 nan 0.000 0.521 19 T N 0.593 115.017 114.554 -0.216 0.000 3.055 19 T HA -0.075 4.273 4.350 -0.003 0.000 0.265 19 T C 0.819 175.455 174.700 -0.106 0.000 1.111 19 T CA 0.521 62.472 62.100 -0.250 0.000 1.118 19 T CB -0.204 68.226 68.868 -0.730 0.000 0.909 19 T HN 0.623 nan 8.240 nan 0.000 0.501 20 Q N -0.020 119.726 119.800 -0.090 0.000 2.466 20 Q HA -0.174 4.164 4.340 -0.003 0.000 0.248 20 Q C 0.793 176.783 176.000 -0.017 0.000 0.791 20 Q CA 1.285 57.069 55.803 -0.033 0.000 1.225 20 Q CB -2.871 25.866 28.738 -0.000 0.000 1.418 20 Q HN 0.860 nan 8.270 nan 0.000 0.662 21 T N -3.825 110.699 114.554 -0.050 0.000 3.043 21 T HA 0.398 4.746 4.350 -0.003 0.000 0.272 21 T C 0.313 174.995 174.700 -0.030 0.000 0.990 21 T CA 0.571 62.668 62.100 -0.005 0.000 0.897 21 T CB 0.965 69.876 68.868 0.070 0.000 1.111 21 T HN 0.549 nan 8.240 nan 0.000 0.529 22 S N 0.838 116.493 115.700 -0.076 0.000 2.656 22 S HA 0.322 4.790 4.470 -0.003 0.000 0.265 22 S C -0.755 173.798 174.600 -0.079 0.000 1.132 22 S CA -0.989 57.177 58.200 -0.057 0.000 0.819 22 S CB 0.404 63.550 63.200 -0.091 0.000 1.119 22 S HN 0.623 nan 8.310 nan 0.000 0.476 23 H N 0.304 119.341 119.070 -0.055 0.000 2.852 23 H HA 0.400 4.955 4.556 -0.002 0.000 0.362 23 H C -2.881 172.407 175.328 -0.067 0.000 1.122 23 H CA -0.647 55.370 56.048 -0.051 0.000 1.419 23 H CB -0.705 29.035 29.762 -0.036 0.000 1.401 23 H HN 0.361 nan 8.280 nan 0.000 0.609 24 P HA 0.116 nan 4.420 nan 0.000 0.265 24 P C -0.682 176.578 177.300 -0.067 0.000 1.193 24 P CA 0.393 63.459 63.100 -0.057 0.000 0.765 24 P CB 0.479 32.187 31.700 0.014 0.000 0.823 25 K N 1.242 121.564 120.400 -0.130 0.000 2.385 25 K HA 0.520 4.838 4.320 -0.003 0.000 0.248 25 K C -0.496 176.073 176.600 -0.051 0.000 0.955 25 K CA -0.721 55.506 56.287 -0.099 0.000 0.816 25 K CB 1.692 34.086 32.500 -0.178 0.000 1.250 25 K HN 0.208 nan 8.250 nan 0.000 0.434 26 T N 2.818 117.360 114.554 -0.020 0.000 2.771 26 T HA 0.469 4.817 4.350 -0.003 0.000 0.291 26 T C 0.024 174.719 174.700 -0.008 0.000 0.954 26 T CA -0.557 61.536 62.100 -0.012 0.000 1.045 26 T CB -0.011 68.858 68.868 0.002 0.000 0.917 26 T HN 0.492 nan 8.240 nan 0.000 0.484 27 I N -0.281 120.286 120.570 -0.004 0.000 3.002 27 I HA 0.703 4.871 4.170 -0.003 0.000 0.310 27 I C -0.566 175.560 176.117 0.016 0.000 1.087 27 I CA -1.187 60.119 61.300 0.011 0.000 1.017 27 I CB 2.398 40.410 38.000 0.019 0.000 1.226 27 I HN 0.396 nan 8.210 nan 0.000 0.443 28 E N 2.524 122.739 120.200 0.026 0.000 2.113 28 E HA 0.663 5.011 4.350 -0.003 0.000 0.273 28 E C -1.274 175.345 176.600 0.030 0.000 0.924 28 E CA -0.793 55.622 56.400 0.025 0.000 0.764 28 E CB 1.706 31.419 29.700 0.023 0.000 1.104 28 E HN 0.829 nan 8.360 nan 0.000 0.406 29 A N 4.510 127.347 122.820 0.028 0.000 2.342 29 A HA 0.411 4.729 4.320 -0.003 0.000 0.323 29 A C -0.922 176.673 177.584 0.020 0.000 1.125 29 A CA -0.773 51.283 52.037 0.032 0.000 0.785 29 A CB 1.011 20.034 19.000 0.038 0.000 1.221 29 A HN 0.654 nan 8.150 nan 0.000 0.463 30 L N 2.793 124.018 121.223 0.004 0.000 2.462 30 L HA 0.276 4.614 4.340 -0.003 0.000 0.272 30 L C -0.686 176.187 176.870 0.005 0.000 1.166 30 L CA -0.101 54.731 54.840 -0.014 0.000 0.880 30 L CB 0.178 42.203 42.059 -0.057 0.000 1.142 30 L HN 0.516 nan 8.230 nan 0.000 0.473 31 L N 5.387 126.617 121.223 0.011 0.000 2.278 31 L HA 0.338 4.676 4.340 -0.003 0.000 0.287 31 L C -0.341 176.534 176.870 0.010 0.000 1.072 31 L CA 0.249 55.102 54.840 0.022 0.000 0.819 31 L CB 0.415 42.494 42.059 0.034 0.000 1.176 31 L HN 0.626 nan 8.230 nan 0.000 0.435 32 D N 1.286 121.693 120.400 0.011 0.000 2.402 32 D HA 0.147 4.785 4.640 -0.003 0.000 0.252 32 D C 1.068 177.372 176.300 0.006 0.000 1.294 32 D CA -0.177 53.824 54.000 0.002 0.000 0.948 32 D CB 1.331 42.128 40.800 -0.005 0.000 1.202 32 D HN 0.607 nan 8.370 nan 0.000 0.561 33 T N -0.269 114.288 114.554 0.005 0.000 3.035 33 T HA 0.061 4.409 4.350 -0.003 0.000 0.268 33 T C 1.671 176.372 174.700 0.002 0.000 1.109 33 T CA 0.718 62.822 62.100 0.006 0.000 1.119 33 T CB 0.085 68.957 68.868 0.008 0.000 0.900 33 T HN 0.298 nan 8.240 nan 0.000 0.503 34 G N 0.652 109.450 108.800 -0.003 0.000 2.985 34 G HA2 0.487 4.445 3.960 -0.003 0.000 0.209 34 G HA3 0.487 4.445 3.960 -0.003 0.000 0.209 34 G C 0.440 175.336 174.900 -0.007 0.000 1.165 34 G CA -0.008 45.089 45.100 -0.005 0.000 0.776 34 G HN 0.797 nan 8.290 nan 0.000 0.541 35 A N 0.557 123.374 122.820 -0.005 0.000 2.249 35 A HA 0.503 4.821 4.320 -0.003 0.000 0.314 35 A C 0.770 178.348 177.584 -0.010 0.000 1.290 35 A CA -0.478 51.554 52.037 -0.009 0.000 0.893 35 A CB 0.685 19.684 19.000 -0.001 0.000 1.165 35 A HN 0.062 nan 8.150 nan 0.000 0.530 36 D N 1.445 121.834 120.400 -0.019 0.000 2.149 36 D HA -0.079 4.559 4.640 -0.003 0.000 0.198 36 D C 0.621 176.913 176.300 -0.012 0.000 0.990 36 D CA 1.741 55.731 54.000 -0.016 0.000 0.839 36 D CB 0.059 40.845 40.800 -0.024 0.000 0.948 36 D HN 0.651 nan 8.370 nan 0.000 0.460 37 M N -0.445 119.143 119.600 -0.020 0.000 2.501 37 M HA 0.211 4.689 4.480 -0.003 0.000 0.293 37 M C -1.019 175.281 176.300 0.000 0.000 1.192 37 M CA -0.420 54.873 55.300 -0.011 0.000 0.886 37 M CB 2.363 34.949 32.600 -0.023 0.000 1.710 37 M HN -0.321 nan 8.290 nan 0.000 0.457 38 T N 2.542 117.109 114.554 0.022 0.000 2.926 38 T HA 0.361 4.709 4.350 -0.003 0.000 0.307 38 T C -0.736 174.005 174.700 0.068 0.000 1.059 38 T CA -0.182 61.945 62.100 0.045 0.000 1.122 38 T CB 0.398 69.294 68.868 0.047 0.000 0.972 38 T HN 0.444 nan 8.240 nan 0.000 0.545 39 V N 5.195 125.173 119.914 0.107 0.000 2.487 39 V HA 0.578 4.697 4.120 -0.003 0.000 0.298 39 V C 0.105 176.315 176.094 0.192 0.000 1.028 39 V CA -0.863 61.544 62.300 0.178 0.000 0.860 39 V CB 1.198 33.180 31.823 0.264 0.000 0.991 39 V HN 0.796 nan 8.190 nan 0.000 0.427 40 I N 2.637 123.330 120.570 0.205 0.000 2.846 40 I HA 0.783 4.951 4.170 -0.003 0.000 0.307 40 I C -2.815 173.429 176.117 0.212 0.000 1.053 40 I CA -2.980 58.434 61.300 0.189 0.000 1.050 40 I CB 2.660 40.758 38.000 0.163 0.000 1.239 40 I HN 0.333 nan 8.210 nan 0.000 0.439 41 P HA 0.178 nan 4.420 nan 0.000 0.271 41 P C 0.577 178.001 177.300 0.206 0.000 1.216 41 P CA -0.137 63.049 63.100 0.144 0.000 0.771 41 P CB 1.007 32.769 31.700 0.103 0.000 0.864 42 I N 3.584 124.237 120.570 0.140 0.000 2.423 42 I HA -0.270 3.898 4.170 -0.003 0.000 0.254 42 I C 2.014 178.266 176.117 0.226 0.000 1.151 42 I CA 1.548 62.953 61.300 0.176 0.000 1.421 42 I CB -0.849 37.150 38.000 -0.002 0.000 1.079 42 I HN 0.431 nan 8.210 nan 0.000 0.431 43 A N -0.093 122.797 122.820 0.116 0.000 2.076 43 A HA -0.173 4.145 4.320 -0.003 0.000 0.220 43 A C 2.218 179.829 177.584 0.045 0.000 1.160 43 A CA 1.571 53.648 52.037 0.068 0.000 0.653 43 A CB -0.968 18.052 19.000 0.033 0.000 0.801 43 A HN 0.532 nan 8.150 nan 0.000 0.455 44 L N -1.885 119.363 121.223 0.041 0.000 2.376 44 L HA 0.022 4.360 4.340 -0.003 0.000 0.219 44 L C 0.023 176.725 176.870 -0.279 0.000 1.133 44 L CA 0.069 54.813 54.840 -0.159 0.000 0.816 44 L CB -0.257 41.634 42.059 -0.281 0.000 0.933 44 L HN 0.303 nan 8.230 nan 0.000 0.449 45 F N -0.468 119.462 119.950 -0.034 0.000 2.425 45 F HA 0.253 4.779 4.527 -0.001 0.000 0.331 45 F C 1.037 176.822 175.800 -0.026 0.000 1.085 45 F CA -1.124 56.859 58.000 -0.028 0.000 1.028 45 F CB 1.067 40.056 39.000 -0.019 0.000 1.177 45 F HN -0.180 nan 8.300 nan 0.000 0.487 46 S N 0.485 116.273 115.700 0.148 0.000 2.585 46 S HA 0.101 4.569 4.470 -0.003 0.000 0.273 46 S C 1.129 175.785 174.600 0.093 0.000 1.339 46 S CA -0.458 57.796 58.200 0.090 0.000 1.028 46 S CB 1.197 64.433 63.200 0.059 0.000 0.906 46 S HN 0.657 nan 8.310 nan 0.000 0.528 47 S N 1.974 117.706 115.700 0.053 0.000 2.393 47 S HA -0.177 4.291 4.470 -0.003 0.000 0.234 47 S C 0.751 175.364 174.600 0.022 0.000 1.064 47 S CA 1.718 59.936 58.200 0.030 0.000 1.088 47 S CB -0.679 62.530 63.200 0.016 0.000 0.939 47 S HN 0.832 nan 8.310 nan 0.000 0.448 48 N N 2.004 120.722 118.700 0.028 0.000 3.234 48 N HA 0.234 4.972 4.740 -0.003 0.000 0.272 48 N C -1.202 174.325 175.510 0.029 0.000 1.254 48 N CA 0.096 53.157 53.050 0.018 0.000 1.087 48 N CB 0.897 39.392 38.487 0.014 0.000 1.356 48 N HN 0.185 nan 8.380 nan 0.000 0.511 49 T N 0.950 115.517 114.554 0.022 0.000 2.797 49 T HA 0.438 4.786 4.350 -0.003 0.000 0.279 49 T C -2.466 172.214 174.700 -0.032 0.000 0.991 49 T CA -1.354 60.763 62.100 0.027 0.000 0.979 49 T CB 1.892 70.805 68.868 0.075 0.000 0.943 49 T HN 0.094 nan 8.240 nan 0.000 0.444 50 P HA 0.453 nan 4.420 nan 0.000 0.280 50 P C -1.002 176.260 177.300 -0.063 0.000 1.300 50 P CA -0.325 62.755 63.100 -0.033 0.000 0.785 50 P CB 0.301 31.995 31.700 -0.009 0.000 0.874 51 L N 3.004 124.170 121.223 -0.094 0.000 2.341 51 L HA 0.516 4.854 4.340 -0.003 0.000 0.267 51 L C 0.450 177.278 176.870 -0.069 0.000 1.009 51 L CA -1.113 53.657 54.840 -0.117 0.000 0.819 51 L CB 2.066 44.001 42.059 -0.207 0.000 1.323 51 L HN 0.165 nan 8.230 nan 0.000 0.425 52 K N 1.325 121.696 120.400 -0.049 0.000 2.118 52 K HA 0.323 4.642 4.320 -0.003 0.000 0.267 52 K C -0.682 175.906 176.600 -0.019 0.000 0.991 52 K CA -0.864 55.407 56.287 -0.027 0.000 0.916 52 K CB 0.698 33.190 32.500 -0.013 0.000 1.041 52 K HN 0.361 nan 8.250 nan 0.000 0.455 53 N N 1.083 119.776 118.700 -0.012 0.000 2.479 53 N HA 0.111 4.849 4.740 -0.003 0.000 0.257 53 N C -0.344 175.173 175.510 0.011 0.000 1.232 53 N CA 0.353 53.404 53.050 0.000 0.000 0.920 53 N CB 1.161 39.647 38.487 -0.002 0.000 1.105 53 N HN 0.513 nan 8.380 nan 0.000 0.444 54 T N -0.961 113.610 114.554 0.029 0.000 2.840 54 T HA 0.370 4.718 4.350 -0.003 0.000 0.317 54 T C -1.423 173.304 174.700 0.046 0.000 1.401 54 T CA -0.598 61.521 62.100 0.032 0.000 1.028 54 T CB 0.971 69.859 68.868 0.034 0.000 1.317 54 T HN 0.312 nan 8.240 nan 0.000 0.495 55 S N 1.834 117.550 115.700 0.027 0.000 2.478 55 S HA 0.786 5.254 4.470 -0.003 0.000 0.312 55 S C -1.160 173.444 174.600 0.007 0.000 1.094 55 S CA -0.429 57.786 58.200 0.025 0.000 1.081 55 S CB 0.700 63.906 63.200 0.009 0.000 1.007 55 S HN 0.579 nan 8.310 nan 0.000 0.475 56 V N 5.400 125.322 119.914 0.013 0.000 2.656 56 V HA 0.558 4.676 4.120 -0.003 0.000 0.307 56 V C -0.689 175.385 176.094 -0.035 0.000 1.051 56 V CA -0.880 61.383 62.300 -0.061 0.000 0.893 56 V CB 1.685 33.366 31.823 -0.236 0.000 0.999 56 V HN 0.828 nan 8.190 nan 0.000 0.426 57 L N 4.308 125.502 121.223 -0.047 0.000 2.282 57 L HA 0.937 5.275 4.340 -0.003 0.000 0.288 57 L C 0.346 177.207 176.870 -0.015 0.000 1.033 57 L CA 0.726 55.554 54.840 -0.019 0.000 0.807 57 L CB 0.976 43.026 42.059 -0.015 0.000 1.209 57 L HN 0.784 nan 8.230 nan 0.000 0.423 58 G N 2.406 111.222 108.800 0.027 0.000 3.022 58 G HA2 0.563 4.521 3.960 -0.003 0.000 0.284 58 G HA3 0.563 4.521 3.960 -0.003 0.000 0.284 58 G C 0.151 175.090 174.900 0.064 0.000 1.375 58 G CA -0.167 44.967 45.100 0.057 0.000 0.902 58 G HN 0.819 nan 8.290 nan 0.000 0.538 59 A N -0.957 121.910 122.820 0.079 0.000 2.015 59 A HA 0.195 4.513 4.320 -0.003 0.000 0.219 59 A C 2.348 179.979 177.584 0.079 0.000 1.163 59 A CA 2.310 54.388 52.037 0.067 0.000 0.646 59 A CB -0.698 18.340 19.000 0.063 0.000 0.806 59 A HN 1.236 nan 8.150 nan 0.000 0.448 60 G N -1.598 107.271 108.800 0.115 0.000 2.572 60 G HA2 0.421 4.379 3.960 -0.003 0.000 0.216 60 G HA3 0.421 4.379 3.960 -0.003 0.000 0.216 60 G C 0.758 175.697 174.900 0.065 0.000 1.133 60 G CA 0.876 46.042 45.100 0.110 0.000 0.791 60 G HN 1.538 nan 8.290 nan 0.000 0.538 61 G N -1.284 107.547 108.800 0.052 0.000 2.369 61 G HA2 0.282 4.240 3.960 -0.003 0.000 0.295 61 G HA3 0.282 4.240 3.960 -0.003 0.000 0.295 61 G C -1.391 173.516 174.900 0.012 0.000 1.298 61 G CA -0.512 44.600 45.100 0.019 0.000 0.940 61 G HN 0.406 nan 8.290 nan 0.000 0.536 62 Q N -0.160 119.637 119.800 -0.006 0.000 2.267 62 Q HA 0.659 4.997 4.340 -0.003 0.000 0.255 62 Q C -0.128 175.850 176.000 -0.037 0.000 0.923 62 Q CA 0.209 56.006 55.803 -0.010 0.000 0.925 62 Q CB 1.424 30.156 28.738 -0.011 0.000 1.195 62 Q HN 0.855 nan 8.270 nan 0.000 0.417 63 T N 2.984 117.524 114.554 -0.023 0.000 2.881 63 T HA 0.287 4.635 4.350 -0.003 0.000 0.290 63 T C -0.208 174.494 174.700 0.002 0.000 1.000 63 T CA -0.620 61.434 62.100 -0.077 0.000 0.978 63 T CB 0.925 69.640 68.868 -0.254 0.000 0.997 63 T HN 0.709 nan 8.240 nan 0.000 0.443 64 Q N 2.677 122.466 119.800 -0.017 0.000 2.282 64 Q HA 0.166 4.505 4.340 -0.003 0.000 0.206 64 Q C 0.152 176.168 176.000 0.027 0.000 0.878 64 Q CA 0.404 56.216 55.803 0.015 0.000 0.944 64 Q CB 0.467 29.206 28.738 0.001 0.000 1.100 64 Q HN 0.867 nan 8.270 nan 0.000 0.509 65 D N -1.498 118.914 120.400 0.021 0.000 2.469 65 D HA 0.011 4.649 4.640 -0.003 0.000 0.240 65 D C 1.477 177.816 176.300 0.066 0.000 1.087 65 D CA 0.024 54.049 54.000 0.042 0.000 0.876 65 D CB -0.447 40.377 40.800 0.041 0.000 1.160 65 D HN 0.260 nan 8.370 nan 0.000 0.497 66 H N -0.766 118.211 119.070 -0.155 0.000 2.389 66 H HA 0.085 4.639 4.556 -0.003 0.000 0.299 66 H C -0.132 174.842 175.328 -0.589 0.000 1.081 66 H CA 0.532 56.315 56.048 -0.441 0.000 1.345 66 H CB 0.179 29.558 29.762 -0.640 0.000 1.393 66 H HN 0.107 nan 8.280 nan 0.000 0.520 67 F N 0.675 120.657 119.950 0.053 0.000 2.508 67 F HA 0.386 4.911 4.527 -0.004 0.000 0.325 67 F C 0.154 175.941 175.800 -0.022 0.000 1.090 67 F CA -0.971 57.031 58.000 0.003 0.000 0.945 67 F CB 1.702 40.713 39.000 0.018 0.000 1.156 67 F HN -0.246 nan 8.300 nan 0.000 0.463 68 K N 1.897 122.374 120.400 0.128 0.000 2.306 68 K HA 0.645 4.964 4.320 -0.003 0.000 0.236 68 K C -1.534 175.087 176.600 0.036 0.000 1.013 68 K CA -1.169 55.140 56.287 0.036 0.000 0.857 68 K CB 2.375 34.839 32.500 -0.059 0.000 1.214 68 K HN 0.283 nan 8.250 nan 0.000 0.449 69 L N 1.454 122.679 121.223 0.002 0.000 2.322 69 L HA 0.245 4.583 4.340 -0.003 0.000 0.279 69 L C 0.442 177.296 176.870 -0.027 0.000 1.036 69 L CA -0.083 54.759 54.840 0.004 0.000 0.807 69 L CB 1.320 43.383 42.059 0.008 0.000 1.226 69 L HN 0.793 nan 8.230 nan 0.000 0.433 70 T N -0.536 114.020 114.554 0.003 0.000 2.900 70 T HA 0.157 4.505 4.350 -0.003 0.000 0.307 70 T C 1.071 175.786 174.700 0.024 0.000 1.065 70 T CA -0.164 61.949 62.100 0.021 0.000 1.105 70 T CB 0.407 69.351 68.868 0.126 0.000 0.979 70 T HN 0.582 nan 8.240 nan 0.000 0.544 71 S N 1.688 117.406 115.700 0.030 0.000 2.439 71 S HA 0.218 4.686 4.470 -0.003 0.000 0.224 71 S C 0.617 175.244 174.600 0.045 0.000 1.029 71 S CA 0.021 58.239 58.200 0.029 0.000 0.946 71 S CB -0.312 62.902 63.200 0.022 0.000 0.797 71 S HN 0.587 nan 8.310 nan 0.000 0.504 72 L N 1.411 122.677 121.223 0.071 0.000 2.330 72 L HA 0.504 4.842 4.340 -0.003 0.000 0.271 72 L C -2.702 174.208 176.870 0.066 0.000 1.013 72 L CA -2.757 52.122 54.840 0.064 0.000 0.816 72 L CB 1.137 43.238 42.059 0.070 0.000 1.287 72 L HN -0.168 nan 8.230 nan 0.000 0.435 73 P HA 0.031 nan 4.420 nan 0.000 0.269 73 P C -1.078 176.248 177.300 0.043 0.000 1.217 73 P CA -0.115 63.009 63.100 0.041 0.000 0.783 73 P CB 0.595 32.310 31.700 0.026 0.000 0.898 74 V N 3.293 123.231 119.914 0.039 0.000 2.459 74 V HA 0.345 4.463 4.120 -0.003 0.000 0.295 74 V C 0.072 176.170 176.094 0.006 0.000 1.029 74 V CA -0.528 61.788 62.300 0.026 0.000 0.874 74 V CB 1.275 33.127 31.823 0.049 0.000 0.985 74 V HN 0.286 nan 8.190 nan 0.000 0.438 75 L N 5.929 127.144 121.223 -0.013 0.000 2.307 75 L HA 0.674 5.012 4.340 -0.003 0.000 0.284 75 L C -0.710 176.143 176.870 -0.028 0.000 1.023 75 L CA -0.394 54.435 54.840 -0.018 0.000 0.810 75 L CB 1.562 43.609 42.059 -0.020 0.000 1.231 75 L HN 0.437 nan 8.230 nan 0.000 0.423 76 I N 3.384 123.937 120.570 -0.029 0.000 2.478 76 I HA 0.419 4.587 4.170 -0.003 0.000 0.287 76 I C -0.494 175.588 176.117 -0.060 0.000 1.042 76 I CA -0.623 60.653 61.300 -0.040 0.000 1.067 76 I CB 1.890 39.873 38.000 -0.028 0.000 1.233 76 I HN 0.515 nan 8.210 nan 0.000 0.431 77 R N 6.782 127.237 120.500 -0.075 0.000 2.295 77 R HA 0.624 4.962 4.340 -0.003 0.000 0.324 77 R C -0.835 175.371 176.300 -0.156 0.000 0.968 77 R CA -0.758 55.279 56.100 -0.105 0.000 0.837 77 R CB 1.889 32.140 30.300 -0.081 0.000 1.133 77 R HN 0.555 nan 8.270 nan 0.000 0.450 78 L N 4.167 125.231 121.223 -0.265 0.000 2.399 78 L HA 0.365 4.703 4.340 -0.003 0.000 0.265 78 L C -1.152 175.428 176.870 -0.483 0.000 1.089 78 L CA -2.064 52.513 54.840 -0.438 0.000 0.802 78 L CB 0.925 42.533 42.059 -0.752 0.000 1.180 78 L HN 0.228 nan 8.230 nan 0.000 0.454 79 P HA -0.143 nan 4.420 nan 0.000 0.218 79 P C 0.890 178.105 177.300 -0.141 0.000 1.149 79 P CA 1.393 64.383 63.100 -0.184 0.000 0.817 79 P CB 0.070 31.762 31.700 -0.013 0.000 0.785 80 F N -3.500 116.451 119.950 0.001 0.000 2.727 80 F HA 0.421 4.947 4.527 -0.003 0.000 0.302 80 F C 0.726 176.526 175.800 -0.000 0.000 1.097 80 F CA -0.628 57.372 58.000 -0.000 0.000 1.330 80 F CB -0.103 38.896 39.000 -0.001 0.000 1.084 80 F HN -0.385 nan 8.300 nan 0.000 0.578 81 R N 1.136 121.512 120.500 -0.207 0.000 2.562 81 R HA 0.294 4.632 4.340 -0.003 0.000 0.298 81 R C 0.867 177.119 176.300 -0.081 0.000 0.961 81 R CA 0.433 56.489 56.100 -0.073 0.000 0.881 81 R CB 1.821 32.047 30.300 -0.124 0.000 1.159 81 R HN 0.288 nan 8.270 nan 0.000 0.450 82 T N -2.210 112.329 114.554 -0.026 0.000 2.976 82 T HA 0.007 4.355 4.350 -0.003 0.000 0.257 82 T C 0.810 175.493 174.700 -0.028 0.000 1.051 82 T CA 0.541 62.626 62.100 -0.026 0.000 1.141 82 T CB -0.015 68.849 68.868 -0.007 0.000 0.881 82 T HN 0.424 nan 8.240 nan 0.000 0.461 83 T N 4.660 119.202 114.554 -0.020 0.000 2.834 83 T HA 0.383 4.731 4.350 -0.003 0.000 0.298 83 T C -2.556 172.126 174.700 -0.030 0.000 0.966 83 T CA -1.046 61.044 62.100 -0.017 0.000 1.141 83 T CB 0.769 69.635 68.868 -0.004 0.000 0.905 83 T HN 0.212 nan 8.240 nan 0.000 0.535 84 P HA 0.247 nan 4.420 nan 0.000 0.271 84 P C -0.163 177.124 177.300 -0.022 0.000 1.216 84 P CA -0.405 62.676 63.100 -0.032 0.000 0.771 84 P CB 0.328 32.013 31.700 -0.024 0.000 0.864 85 I N 2.256 122.810 120.570 -0.026 0.000 2.529 85 I HA 0.102 4.270 4.170 -0.003 0.000 0.284 85 I C 0.000 176.113 176.117 -0.007 0.000 1.082 85 I CA -0.157 61.136 61.300 -0.012 0.000 1.406 85 I CB 0.655 38.648 38.000 -0.012 0.000 1.405 85 I HN 0.010 nan 8.210 nan 0.000 0.548 86 V N 7.719 127.634 119.914 0.001 0.000 2.376 86 V HA 0.360 4.478 4.120 -0.003 0.000 0.287 86 V C -0.077 176.024 176.094 0.012 0.000 1.015 86 V CA -0.580 61.723 62.300 0.005 0.000 0.834 86 V CB 1.233 33.059 31.823 0.005 0.000 1.001 86 V HN 0.451 nan 8.190 nan 0.000 0.428 87 L N 3.910 125.143 121.223 0.017 0.000 2.275 87 L HA 0.368 4.706 4.340 -0.003 0.000 0.288 87 L C 1.588 178.473 176.870 0.026 0.000 1.046 87 L CA -0.231 54.622 54.840 0.022 0.000 0.805 87 L CB 1.591 43.667 42.059 0.029 0.000 1.193 87 L HN 0.613 nan 8.230 nan 0.000 0.426 88 T N 0.472 115.040 114.554 0.023 0.000 2.746 88 T HA -0.095 4.253 4.350 -0.003 0.000 0.267 88 T C 0.776 175.494 174.700 0.030 0.000 1.039 88 T CA 1.565 63.679 62.100 0.023 0.000 1.142 88 T CB -0.027 68.852 68.868 0.018 0.000 0.866 88 T HN 0.773 nan 8.240 nan 0.000 0.444 89 S N -0.436 115.283 115.700 0.032 0.000 2.579 89 S HA 0.678 5.146 4.470 -0.003 0.000 0.272 89 S C -0.571 174.055 174.600 0.044 0.000 1.141 89 S CA -0.981 57.243 58.200 0.040 0.000 0.843 89 S CB 1.832 65.050 63.200 0.030 0.000 1.122 89 S HN 0.653 nan 8.310 nan 0.000 0.468 90 C N 0.687 120.023 119.300 0.060 0.000 3.335 90 C HA 0.814 5.272 4.460 -0.003 0.000 0.356 90 C C -0.909 174.123 174.990 0.071 0.000 1.570 90 C CA -1.176 57.878 59.018 0.060 0.000 1.271 90 C CB -0.436 27.346 27.740 0.070 0.000 1.873 90 C HN 0.994 nan 8.230 nan 0.000 0.439 91 L N 1.373 122.640 121.223 0.075 0.000 2.375 91 L HA 0.667 5.005 4.340 -0.003 0.000 0.271 91 L C -0.427 176.551 176.870 0.180 0.000 1.107 91 L CA -0.399 54.505 54.840 0.105 0.000 0.806 91 L CB 1.450 43.530 42.059 0.035 0.000 1.146 91 L HN 0.615 nan 8.230 nan 0.000 0.447 92 V N 1.126 121.158 119.914 0.195 0.000 2.407 92 V HA 0.175 4.293 4.120 -0.003 0.000 0.291 92 V C -0.546 175.646 176.094 0.163 0.000 1.018 92 V CA -0.659 61.732 62.300 0.152 0.000 0.842 92 V CB 1.614 33.408 31.823 -0.048 0.000 0.996 92 V HN 0.611 nan 8.190 nan 0.000 0.426 93 D N 3.628 124.113 120.400 0.142 0.000 2.352 93 D HA 0.137 4.775 4.640 -0.003 0.000 0.245 93 D C 1.379 177.547 176.300 -0.219 0.000 1.224 93 D CA 0.219 54.144 54.000 -0.124 0.000 0.879 93 D CB 1.727 42.489 40.800 -0.064 0.000 1.057 93 D HN 0.708 nan 8.370 nan 0.000 0.491 94 T N 1.138 115.508 114.554 -0.307 0.000 3.067 94 T HA 0.006 4.354 4.350 -0.003 0.000 0.257 94 T C 1.463 175.969 174.700 -0.323 0.000 1.105 94 T CA 0.323 62.274 62.100 -0.249 0.000 1.104 94 T CB 0.331 69.079 68.868 -0.201 0.000 0.925 94 T HN 0.074 nan 8.240 nan 0.000 0.498 95 K N 1.425 121.521 120.400 -0.506 0.000 2.121 95 K HA 0.227 4.545 4.320 -0.003 0.000 0.203 95 K C 1.348 177.649 176.600 -0.498 0.000 1.041 95 K CA 0.714 56.649 56.287 -0.586 0.000 0.969 95 K CB -0.005 31.896 32.500 -0.999 0.000 0.799 95 K HN 0.278 nan 8.250 nan 0.000 0.456 96 N N 0.814 119.146 118.700 -0.614 0.000 2.181 96 N HA 0.032 4.770 4.740 -0.003 0.000 0.207 96 N C -0.675 174.644 175.510 -0.318 0.000 1.182 96 N CA -0.020 52.705 53.050 -0.542 0.000 0.893 96 N CB 0.498 38.402 38.487 -0.972 0.000 1.032 96 N HN 0.158 nan 8.380 nan 0.000 0.513 97 N N 0.934 119.483 118.700 -0.251 0.000 2.738 97 N HA -0.154 4.584 4.740 -0.003 0.000 0.249 97 N C -0.999 174.612 175.510 0.169 0.000 1.047 97 N CA 0.607 53.639 53.050 -0.030 0.000 0.707 97 N CB -0.962 37.525 38.487 -0.001 0.000 0.937 97 N HN 0.312 nan 8.380 nan 0.000 0.545 98 W N 0.561 121.887 121.300 0.043 0.000 2.126 98 W HA 0.485 5.142 4.660 -0.004 0.000 0.346 98 W C 0.718 177.289 176.519 0.086 0.000 1.279 98 W CA -0.904 56.485 57.345 0.073 0.000 1.259 98 W CB 0.307 29.835 29.460 0.112 0.000 1.133 98 W HN 0.219 nan 8.180 nan 0.000 0.592 99 A N 3.806 126.802 122.820 0.293 0.000 2.375 99 A HA 0.761 5.079 4.320 -0.003 0.000 0.291 99 A C -1.170 176.489 177.584 0.125 0.000 1.160 99 A CA -0.586 51.557 52.037 0.176 0.000 0.747 99 A CB 0.306 19.376 19.000 0.115 0.000 1.170 99 A HN 0.503 nan 8.150 nan 0.000 0.458 100 I N 4.190 124.834 120.570 0.125 0.000 2.500 100 I HA 0.264 4.432 4.170 -0.003 0.000 0.286 100 I C -0.787 175.368 176.117 0.065 0.000 1.063 100 I CA -0.593 60.755 61.300 0.080 0.000 1.062 100 I CB 1.753 39.811 38.000 0.097 0.000 1.223 100 I HN 0.430 nan 8.210 nan 0.000 0.435 101 I N 5.392 125.989 120.570 0.045 0.000 2.379 101 I HA 0.285 4.453 4.170 -0.003 0.000 0.290 101 I C 0.999 177.136 176.117 0.034 0.000 1.063 101 I CA 0.423 61.747 61.300 0.041 0.000 1.351 101 I CB 0.485 38.510 38.000 0.041 0.000 1.410 101 I HN 0.633 nan 8.210 nan 0.000 0.505 102 G N 6.136 114.955 108.800 0.031 0.000 2.642 102 G HA2 0.387 4.345 3.960 -0.003 0.000 0.291 102 G HA3 0.387 4.345 3.960 -0.003 0.000 0.291 102 G C 0.855 175.768 174.900 0.022 0.000 1.345 102 G CA -0.537 44.576 45.100 0.022 0.000 1.043 102 G HN 0.551 nan 8.290 nan 0.000 0.528 103 R N -0.327 120.182 120.500 0.016 0.000 2.148 103 R HA -0.076 4.262 4.340 -0.003 0.000 0.227 103 R C 2.178 178.489 176.300 0.018 0.000 1.103 103 R CA 1.488 57.598 56.100 0.017 0.000 0.983 103 R CB -0.085 30.223 30.300 0.012 0.000 0.874 103 R HN 0.720 nan 8.270 nan 0.000 0.451 104 D N 0.896 121.306 120.400 0.016 0.000 2.092 104 D HA -0.191 4.447 4.640 -0.003 0.000 0.193 104 D C 1.675 177.987 176.300 0.021 0.000 0.994 104 D CA 1.710 55.720 54.000 0.017 0.000 0.828 104 D CB -0.492 40.317 40.800 0.015 0.000 0.963 104 D HN 0.159 nan 8.370 nan 0.000 0.450 105 A N 0.355 123.190 122.820 0.024 0.000 1.929 105 A HA 0.057 4.376 4.320 -0.003 0.000 0.216 105 A C 2.588 180.192 177.584 0.034 0.000 1.176 105 A CA 0.922 52.974 52.037 0.026 0.000 0.628 105 A CB -0.826 18.189 19.000 0.026 0.000 0.816 105 A HN 0.269 nan 8.150 nan 0.000 0.444 106 L N -0.716 120.530 121.223 0.038 0.000 2.093 106 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 106 L C 2.830 179.726 176.870 0.043 0.000 1.085 106 L CA 1.621 56.490 54.840 0.048 0.000 0.755 106 L CB -0.495 41.591 42.059 0.044 0.000 0.904 106 L HN 0.587 nan 8.230 nan 0.000 0.435 107 Q N 0.238 120.057 119.800 0.032 0.000 2.061 107 Q HA -0.284 4.054 4.340 -0.003 0.000 0.204 107 Q C 2.164 178.182 176.000 0.029 0.000 0.984 107 Q CA 1.844 57.664 55.803 0.028 0.000 0.846 107 Q CB -0.027 28.724 28.738 0.021 0.000 0.902 107 Q HN 0.561 nan 8.270 nan 0.000 0.421 108 Q N -0.721 119.096 119.800 0.029 0.000 2.291 108 Q HA -0.106 4.232 4.340 -0.003 0.000 0.205 108 Q C 1.914 177.936 176.000 0.037 0.000 0.970 108 Q CA 1.188 57.007 55.803 0.027 0.000 0.876 108 Q CB 0.084 28.834 28.738 0.020 0.000 0.935 108 Q HN 0.628 nan 8.270 nan 0.000 0.455 109 C N -1.518 117.814 119.300 0.053 0.000 2.668 109 C HA 0.374 4.832 4.460 -0.003 0.000 0.301 109 C C 0.248 175.286 174.990 0.081 0.000 1.351 109 C CA -0.757 58.310 59.018 0.082 0.000 1.757 109 C CB -0.861 26.953 27.740 0.125 0.000 2.179 109 C HN 0.425 nan 8.230 nan 0.000 0.586 110 Q N 0.643 120.475 119.800 0.053 0.000 2.475 110 Q HA -0.140 4.198 4.340 -0.003 0.000 0.280 110 Q C 0.708 176.730 176.000 0.036 0.000 1.234 110 Q CA 0.746 56.572 55.803 0.038 0.000 0.873 110 Q CB -1.709 27.047 28.738 0.030 0.000 1.256 110 Q HN 0.985 nan 8.270 nan 0.000 0.475 111 G N 0.132 108.960 108.800 0.046 0.000 2.441 111 G HA2 0.421 4.379 3.960 -0.003 0.000 0.243 111 G HA3 0.421 4.379 3.960 -0.003 0.000 0.243 111 G C 0.154 175.072 174.900 0.031 0.000 1.281 111 G CA 0.196 45.320 45.100 0.039 0.000 0.854 111 G HN 0.538 nan 8.290 nan 0.000 0.560 112 V N 0.831 120.762 119.914 0.028 0.000 3.040 112 V HA 0.694 4.812 4.120 -0.003 0.000 0.312 112 V C -0.148 175.978 176.094 0.053 0.000 1.115 112 V CA -1.433 60.891 62.300 0.040 0.000 0.998 112 V CB 1.896 33.746 31.823 0.044 0.000 1.042 112 V HN 0.619 nan 8.190 nan 0.000 0.433 113 L N 2.880 124.139 121.223 0.060 0.000 2.292 113 L HA 0.514 4.852 4.340 -0.003 0.000 0.284 113 L C -1.257 175.689 176.870 0.127 0.000 1.065 113 L CA -0.557 54.324 54.840 0.069 0.000 0.806 113 L CB 1.403 43.483 42.059 0.034 0.000 1.175 113 L HN 0.897 nan 8.230 nan 0.000 0.431 114 Y N 4.917 125.210 120.300 -0.012 0.000 2.332 114 Y HA 0.459 5.007 4.550 -0.003 0.000 0.326 114 Y C -1.361 174.532 175.900 -0.012 0.000 0.978 114 Y CA -1.002 57.090 58.100 -0.013 0.000 1.205 114 Y CB 1.075 39.525 38.460 -0.016 0.000 1.131 114 Y HN 0.298 nan 8.280 nan 0.000 0.462 115 L N 8.663 129.562 121.223 -0.541 0.000 2.276 115 L HA 0.538 4.877 4.340 -0.003 0.000 0.286 115 L C -1.715 174.723 176.870 -0.720 0.000 1.024 115 L CA -2.036 52.510 54.840 -0.491 0.000 0.826 115 L CB 0.177 42.095 42.059 -0.234 0.000 1.211 115 L HN 0.666 nan 8.230 nan 0.000 0.422 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.836 63.100 -0.440 0.000 0.800 116 P CB 0.000 31.593 31.700 -0.179 0.000 0.726