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_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 0.000 177.184 177.300 -0.193 0.000 1.155 1 P CA 0.000 62.925 63.100 -0.292 0.000 0.800 1 P CB 0.000 31.575 31.700 -0.209 0.000 0.726 2 V N 1.057 120.906 119.914 -0.109 0.000 2.406 2 V HA 0.309 4.429 4.120 -0.001 0.000 0.272 2 V C 0.234 176.309 176.094 -0.033 0.000 1.043 2 V CA -0.196 62.071 62.300 -0.056 0.000 0.915 2 V CB 0.643 32.447 31.823 -0.032 0.000 0.988 2 V HN 0.319 nan 8.190 nan 0.000 0.466 3 I N 7.515 128.075 120.570 -0.016 0.000 2.354 3 I HA 0.442 4.612 4.170 -0.001 0.000 0.286 3 I C -2.036 174.085 176.117 0.007 0.000 1.007 3 I CA -1.631 59.668 61.300 -0.002 0.000 1.167 3 I CB 1.134 39.137 38.000 0.006 0.000 1.320 3 I HN 0.477 nan 8.210 nan 0.000 0.458 4 P HA 0.351 nan 4.420 nan 0.000 0.272 4 P C -0.952 176.351 177.300 0.004 0.000 1.223 4 P CA -0.380 62.724 63.100 0.007 0.000 0.784 4 P CB 0.597 32.300 31.700 0.006 0.000 0.923 5 L N 2.351 123.574 121.223 0.000 0.000 2.305 5 L HA 0.481 4.820 4.340 -0.001 0.000 0.284 5 L C -0.193 176.673 176.870 -0.006 0.000 1.013 5 L CA -0.344 54.494 54.840 -0.004 0.000 0.819 5 L CB 1.391 43.445 42.059 -0.008 0.000 1.227 5 L HN 0.339 nan 8.230 nan 0.000 0.417 6 D N 5.056 125.453 120.400 -0.005 0.000 2.736 6 D HA 0.277 4.916 4.640 -0.001 0.000 0.243 6 D C -1.839 174.458 176.300 -0.006 0.000 1.304 6 D CA -1.593 52.404 54.000 -0.005 0.000 0.934 6 D CB 2.729 43.528 40.800 -0.001 0.000 1.382 6 D HN 0.132 nan 8.370 nan 0.000 0.571 7 P HA -0.101 nan 4.420 nan 0.000 0.216 7 P C 0.931 178.227 177.300 -0.005 0.000 1.150 7 P CA 0.760 63.855 63.100 -0.008 0.000 0.837 7 P CB 0.274 31.969 31.700 -0.008 0.000 0.786 8 A N -1.208 121.611 122.820 -0.002 0.000 2.169 8 A HA 0.062 4.381 4.320 -0.001 0.000 0.212 8 A C 1.111 178.696 177.584 0.002 0.000 1.153 8 A CA 0.419 52.457 52.037 0.000 0.000 0.756 8 A CB -0.434 18.567 19.000 0.001 0.000 0.813 8 A HN 0.060 nan 8.150 nan 0.000 0.471 9 R N 0.232 120.733 120.500 0.002 0.000 2.473 9 R HA 0.361 4.701 4.340 -0.001 0.000 0.303 9 R C -0.916 175.386 176.300 0.003 0.000 1.002 9 R CA -0.305 55.797 56.100 0.004 0.000 0.884 9 R CB 0.922 31.226 30.300 0.006 0.000 1.173 9 R HN 0.321 nan 8.270 nan 0.000 0.464 10 R N 3.914 124.417 120.500 0.004 0.000 2.489 10 R HA 0.176 4.516 4.340 -0.001 0.000 0.287 10 R C -1.924 174.381 176.300 0.008 0.000 1.053 10 R CA -1.387 54.714 56.100 0.002 0.000 1.036 10 R CB 0.321 30.621 30.300 -0.000 0.000 0.966 10 R HN 0.364 nan 8.270 nan 0.000 0.432 11 P HA 0.062 nan 4.420 nan 0.000 0.281 11 P C -0.567 176.748 177.300 0.024 0.000 1.286 11 P CA -0.194 62.915 63.100 0.016 0.000 0.772 11 P CB 1.033 32.741 31.700 0.014 0.000 0.862 12 V N 2.192 122.125 119.914 0.032 0.000 3.102 12 V HA 0.722 4.842 4.120 -0.001 0.000 0.312 12 V C -0.691 175.435 176.094 0.053 0.000 1.135 12 V CA -1.156 61.167 62.300 0.039 0.000 1.022 12 V CB 2.691 34.535 31.823 0.036 0.000 1.056 12 V HN 0.465 nan 8.190 nan 0.000 0.436 13 I N 0.953 121.557 120.570 0.057 0.000 2.802 13 I HA 0.527 4.697 4.170 -0.001 0.000 0.298 13 I C -1.002 175.144 176.117 0.049 0.000 1.176 13 I CA -0.888 60.453 61.300 0.069 0.000 1.025 13 I CB 2.439 40.501 38.000 0.102 0.000 1.243 13 I HN 0.701 nan 8.210 nan 0.000 0.424 14 K N 5.142 125.567 120.400 0.042 0.000 2.276 14 K HA 0.621 4.940 4.320 -0.001 0.000 0.283 14 K C -0.728 175.872 176.600 -0.000 0.000 1.044 14 K CA -0.312 55.988 56.287 0.022 0.000 0.944 14 K CB 1.391 33.902 32.500 0.019 0.000 1.012 14 K HN 0.592 nan 8.250 nan 0.000 0.472 15 A N 2.902 125.718 122.820 -0.006 0.000 2.374 15 A HA 0.274 4.594 4.320 -0.001 0.000 0.305 15 A C -0.740 176.827 177.584 -0.028 0.000 1.053 15 A CA -0.703 51.317 52.037 -0.028 0.000 0.726 15 A CB 1.154 20.144 19.000 -0.016 0.000 1.229 15 A HN 0.678 nan 8.150 nan 0.000 0.431 16 Q N 2.130 121.904 119.800 -0.044 0.000 2.314 16 Q HA 0.520 4.860 4.340 -0.001 0.000 0.257 16 Q C -1.380 174.594 176.000 -0.042 0.000 0.975 16 Q CA -0.166 55.614 55.803 -0.039 0.000 0.933 16 Q CB 0.840 29.553 28.738 -0.041 0.000 1.195 16 Q HN 0.532 nan 8.270 nan 0.000 0.426 17 V N 4.317 124.206 119.914 -0.043 0.000 2.417 17 V HA 0.215 4.335 4.120 -0.001 0.000 0.291 17 V C -0.610 175.434 176.094 -0.084 0.000 1.024 17 V CA -0.712 61.554 62.300 -0.056 0.000 0.861 17 V CB 1.713 33.504 31.823 -0.054 0.000 0.985 17 V HN 0.751 nan 8.190 nan 0.000 0.436 18 D N 3.025 123.375 120.400 -0.084 0.000 2.453 18 D HA 0.240 4.880 4.640 -0.001 0.000 0.238 18 D C 1.104 177.322 176.300 -0.136 0.000 1.088 18 D CA -0.171 53.769 54.000 -0.101 0.000 0.854 18 D CB 1.945 42.708 40.800 -0.062 0.000 1.076 18 D HN 0.635 nan 8.370 nan 0.000 0.533 19 T N 0.664 115.066 114.554 -0.253 0.000 3.148 19 T HA -0.042 4.307 4.350 -0.001 0.000 0.253 19 T C 0.795 175.413 174.700 -0.136 0.000 1.134 19 T CA 0.160 62.065 62.100 -0.324 0.000 1.051 19 T CB -0.362 67.908 68.868 -0.997 0.000 0.959 19 T HN 0.605 nan 8.240 nan 0.000 0.525 20 Q N 0.268 120.005 119.800 -0.105 0.000 2.468 20 Q HA -0.201 4.139 4.340 -0.001 0.000 0.256 20 Q C 0.723 176.698 176.000 -0.041 0.000 0.984 20 Q CA 1.280 57.049 55.803 -0.056 0.000 1.110 20 Q CB -2.665 26.061 28.738 -0.019 0.000 1.527 20 Q HN 0.902 nan 8.270 nan 0.000 0.535 21 T N -5.260 109.256 114.554 -0.063 0.000 3.058 21 T HA 0.469 4.818 4.350 -0.001 0.000 0.278 21 T C 0.198 174.866 174.700 -0.053 0.000 0.974 21 T CA 0.390 62.479 62.100 -0.018 0.000 0.893 21 T CB 0.951 69.871 68.868 0.087 0.000 1.138 21 T HN 0.090 nan 8.240 nan 0.000 0.529 22 S N 0.162 115.799 115.700 -0.104 0.000 2.587 22 S HA 0.389 4.859 4.470 -0.001 0.000 0.269 22 S C -1.455 173.076 174.600 -0.116 0.000 1.154 22 S CA -0.883 57.258 58.200 -0.099 0.000 0.824 22 S CB 0.932 64.088 63.200 -0.074 0.000 1.118 22 S HN 0.392 nan 8.310 nan 0.000 0.462 23 H N 1.468 120.508 119.070 -0.051 0.000 3.038 23 H HA 0.103 4.659 4.556 -0.001 0.000 0.338 23 H C -2.355 172.933 175.328 -0.067 0.000 1.041 23 H CA -0.226 55.793 56.048 -0.049 0.000 1.394 23 H CB -0.127 29.614 29.762 -0.036 0.000 1.357 23 H HN 0.187 nan 8.280 nan 0.000 0.600 24 P HA 0.096 nan 4.420 nan 0.000 0.268 24 P C -0.417 176.884 177.300 0.001 0.000 1.205 24 P CA 0.296 63.393 63.100 -0.004 0.000 0.771 24 P CB 0.791 32.487 31.700 -0.007 0.000 0.858 25 K N 1.042 121.425 120.400 -0.027 0.000 2.375 25 K HA 0.499 4.818 4.320 -0.001 0.000 0.249 25 K C -0.508 176.078 176.600 -0.023 0.000 0.942 25 K CA -0.673 55.601 56.287 -0.022 0.000 0.806 25 K CB 1.654 34.141 32.500 -0.022 0.000 1.227 25 K HN 0.224 nan 8.250 nan 0.000 0.430 26 T N 3.280 117.824 114.554 -0.016 0.000 2.771 26 T HA 0.434 4.783 4.350 -0.001 0.000 0.291 26 T C 0.081 174.780 174.700 -0.001 0.000 0.954 26 T CA -0.528 61.565 62.100 -0.012 0.000 1.045 26 T CB -0.054 68.807 68.868 -0.012 0.000 0.917 26 T HN 0.475 nan 8.240 nan 0.000 0.484 27 I N 0.036 120.610 120.570 0.006 0.000 3.002 27 I HA 0.680 4.850 4.170 -0.001 0.000 0.310 27 I C -0.285 175.849 176.117 0.028 0.000 1.087 27 I CA -1.322 59.991 61.300 0.021 0.000 1.017 27 I CB 2.207 40.227 38.000 0.033 0.000 1.226 27 I HN 0.441 nan 8.210 nan 0.000 0.443 28 E N 2.598 122.821 120.200 0.038 0.000 2.200 28 E HA 0.635 4.984 4.350 -0.001 0.000 0.283 28 E C -1.132 175.501 176.600 0.055 0.000 1.015 28 E CA -0.612 55.814 56.400 0.043 0.000 0.819 28 E CB 1.393 31.119 29.700 0.043 0.000 1.081 28 E HN 0.827 nan 8.360 nan 0.000 0.397 29 A N 4.537 127.389 122.820 0.052 0.000 2.374 29 A HA 0.465 4.785 4.320 -0.001 0.000 0.317 29 A C -1.125 176.488 177.584 0.048 0.000 1.094 29 A CA -0.840 51.232 52.037 0.059 0.000 0.765 29 A CB 1.219 20.253 19.000 0.057 0.000 1.268 29 A HN 0.681 nan 8.150 nan 0.000 0.438 30 L N 1.935 123.183 121.223 0.042 0.000 2.349 30 L HA 0.506 4.845 4.340 -0.001 0.000 0.275 30 L C -0.742 176.141 176.870 0.022 0.000 1.115 30 L CA 0.050 54.903 54.840 0.022 0.000 0.820 30 L CB 0.429 42.485 42.059 -0.005 0.000 1.135 30 L HN 0.578 nan 8.230 nan 0.000 0.445 31 L N 5.069 126.305 121.223 0.023 0.000 2.265 31 L HA 0.383 4.723 4.340 -0.001 0.000 0.288 31 L C -0.638 176.238 176.870 0.010 0.000 1.058 31 L CA -0.151 54.705 54.840 0.027 0.000 0.809 31 L CB 0.859 42.941 42.059 0.039 0.000 1.179 31 L HN 0.602 nan 8.230 nan 0.000 0.429 32 D N 1.438 121.842 120.400 0.006 0.000 2.358 32 D HA 0.093 4.732 4.640 -0.001 0.000 0.253 32 D C 1.017 177.312 176.300 -0.008 0.000 1.288 32 D CA -0.344 53.649 54.000 -0.010 0.000 0.950 32 D CB 1.371 42.156 40.800 -0.025 0.000 1.197 32 D HN 0.567 nan 8.370 nan 0.000 0.550 33 T N -0.478 114.073 114.554 -0.006 0.000 3.051 33 T HA 0.036 4.386 4.350 -0.001 0.000 0.269 33 T C 1.696 176.388 174.700 -0.013 0.000 1.127 33 T CA 0.766 62.864 62.100 -0.004 0.000 1.107 33 T CB 0.102 68.969 68.868 -0.001 0.000 0.898 33 T HN 0.294 nan 8.240 nan 0.000 0.517 34 G N 0.644 109.431 108.800 -0.022 0.000 2.985 34 G HA2 0.485 4.444 3.960 -0.001 0.000 0.209 34 G HA3 0.485 4.444 3.960 -0.001 0.000 0.209 34 G C 0.479 175.356 174.900 -0.038 0.000 1.165 34 G CA 0.018 45.100 45.100 -0.030 0.000 0.776 34 G HN 0.799 nan 8.290 nan 0.000 0.541 35 A N 0.510 123.308 122.820 -0.036 0.000 2.260 35 A HA 0.512 4.832 4.320 -0.001 0.000 0.308 35 A C 0.713 178.277 177.584 -0.034 0.000 1.254 35 A CA -0.442 51.568 52.037 -0.045 0.000 0.874 35 A CB 0.741 19.715 19.000 -0.043 0.000 1.153 35 A HN 0.041 nan 8.150 nan 0.000 0.527 36 D N 1.685 122.060 120.400 -0.041 0.000 2.144 36 D HA -0.045 4.595 4.640 -0.001 0.000 0.199 36 D C 0.861 177.147 176.300 -0.023 0.000 0.984 36 D CA 1.981 55.963 54.000 -0.030 0.000 0.834 36 D CB -0.048 40.730 40.800 -0.036 0.000 0.955 36 D HN 0.782 nan 8.370 nan 0.000 0.465 37 M N -2.427 117.153 119.600 -0.033 0.000 2.575 37 M HA 0.432 4.912 4.480 -0.001 0.000 0.284 37 M C -0.514 175.781 176.300 -0.008 0.000 1.253 37 M CA -0.801 54.489 55.300 -0.016 0.000 0.861 37 M CB 2.072 34.663 32.600 -0.015 0.000 1.733 37 M HN -0.455 nan 8.290 nan 0.000 0.462 38 T N 1.717 116.283 114.554 0.020 0.000 2.918 38 T HA 0.431 4.780 4.350 -0.001 0.000 0.302 38 T C -0.377 174.370 174.700 0.077 0.000 1.045 38 T CA -0.189 61.939 62.100 0.047 0.000 1.114 38 T CB 0.721 69.622 68.868 0.054 0.000 0.965 38 T HN 0.458 nan 8.240 nan 0.000 0.540 39 V N 4.822 124.807 119.914 0.119 0.000 2.487 39 V HA 0.445 4.564 4.120 -0.001 0.000 0.298 39 V C -0.422 175.810 176.094 0.230 0.000 1.028 39 V CA -0.905 61.518 62.300 0.205 0.000 0.860 39 V CB 1.575 33.575 31.823 0.296 0.000 0.991 39 V HN 0.671 nan 8.190 nan 0.000 0.427 40 I N 6.050 126.779 120.570 0.264 0.000 2.404 40 I HA 0.484 4.654 4.170 -0.001 0.000 0.293 40 I C -2.511 173.785 176.117 0.300 0.000 0.992 40 I CA -2.906 58.560 61.300 0.276 0.000 1.149 40 I CB 1.932 40.141 38.000 0.348 0.000 1.315 40 I HN 0.362 nan 8.210 nan 0.000 0.446 41 P HA 0.203 nan 4.420 nan 0.000 0.268 41 P C 1.273 178.721 177.300 0.247 0.000 1.205 41 P CA -0.045 63.160 63.100 0.174 0.000 0.771 41 P CB 1.103 32.874 31.700 0.118 0.000 0.858 42 I N 2.494 123.145 120.570 0.135 0.000 2.530 42 I HA -0.290 3.879 4.170 -0.001 0.000 0.257 42 I C 1.775 178.034 176.117 0.237 0.000 1.179 42 I CA 1.317 62.705 61.300 0.147 0.000 1.440 42 I CB -0.109 37.870 38.000 -0.035 0.000 1.087 42 I HN 0.361 nan 8.210 nan 0.000 0.440 43 A N 0.678 123.584 122.820 0.143 0.000 1.972 43 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 43 A C 2.050 179.701 177.584 0.112 0.000 1.169 43 A CA 1.225 53.321 52.037 0.098 0.000 0.635 43 A CB -0.730 18.300 19.000 0.049 0.000 0.810 43 A HN 0.537 nan 8.150 nan 0.000 0.446 44 L N -1.515 119.781 121.223 0.121 0.000 2.610 44 L HA 0.129 4.469 4.340 -0.001 0.000 0.232 44 L C -0.271 176.481 176.870 -0.198 0.000 1.149 44 L CA -0.088 54.714 54.840 -0.064 0.000 0.872 44 L CB -0.462 41.496 42.059 -0.170 0.000 0.992 44 L HN 0.258 nan 8.230 nan 0.000 0.447 45 F N -0.272 119.684 119.950 0.010 0.000 2.450 45 F HA 0.273 4.799 4.527 -0.001 0.000 0.332 45 F C 1.075 176.876 175.800 0.002 0.000 1.093 45 F CA -0.955 57.049 58.000 0.006 0.000 1.003 45 F CB 1.469 40.472 39.000 0.005 0.000 1.151 45 F HN -0.148 nan 8.300 nan 0.000 0.474 46 S N 0.637 116.439 115.700 0.170 0.000 2.579 46 S HA 0.060 4.529 4.470 -0.001 0.000 0.275 46 S C 1.045 175.704 174.600 0.097 0.000 1.345 46 S CA -0.488 57.771 58.200 0.099 0.000 1.031 46 S CB 1.213 64.448 63.200 0.057 0.000 0.892 46 S HN 0.660 nan 8.310 nan 0.000 0.529 47 S N 2.133 117.868 115.700 0.058 0.000 2.392 47 S HA -0.141 4.329 4.470 -0.001 0.000 0.232 47 S C 1.406 176.022 174.600 0.026 0.000 1.041 47 S CA 1.707 59.929 58.200 0.036 0.000 1.026 47 S CB -0.592 62.621 63.200 0.021 0.000 0.845 47 S HN 0.807 nan 8.310 nan 0.000 0.465 48 N N 0.807 119.524 118.700 0.029 0.000 2.353 48 N HA 0.041 4.780 4.740 -0.001 0.000 0.185 48 N C 0.297 175.818 175.510 0.018 0.000 1.098 48 N CA 0.308 53.369 53.050 0.017 0.000 0.872 48 N CB -0.282 38.213 38.487 0.015 0.000 0.970 48 N HN 0.526 nan 8.380 nan 0.000 0.467 49 T N 0.347 114.923 114.554 0.036 0.000 2.928 49 T HA 0.230 4.579 4.350 -0.001 0.000 0.305 49 T C -2.534 172.167 174.700 0.000 0.000 1.035 49 T CA -1.251 60.873 62.100 0.040 0.000 1.145 49 T CB 0.545 69.477 68.868 0.106 0.000 0.963 49 T HN -0.058 nan 8.240 nan 0.000 0.545 50 P HA 0.469 nan 4.420 nan 0.000 0.276 50 P C -0.820 176.459 177.300 -0.034 0.000 1.243 50 P CA -0.383 62.709 63.100 -0.014 0.000 0.768 50 P CB 0.418 32.118 31.700 -0.001 0.000 0.856 51 L N 2.834 124.023 121.223 -0.056 0.000 2.409 51 L HA 0.493 4.833 4.340 -0.001 0.000 0.262 51 L C 0.140 176.981 176.870 -0.048 0.000 0.992 51 L CA -1.028 53.763 54.840 -0.082 0.000 0.817 51 L CB 2.444 44.410 42.059 -0.155 0.000 1.350 51 L HN 0.192 nan 8.230 nan 0.000 0.411 52 K N 1.609 121.989 120.400 -0.033 0.000 2.130 52 K HA 0.369 4.689 4.320 -0.001 0.000 0.268 52 K C -0.650 175.948 176.600 -0.003 0.000 0.983 52 K CA -0.903 55.376 56.287 -0.013 0.000 0.893 52 K CB 0.883 33.382 32.500 -0.003 0.000 1.066 52 K HN 0.360 nan 8.250 nan 0.000 0.450 53 N N 1.173 119.874 118.700 0.003 0.000 2.416 53 N HA 0.080 4.820 4.740 -0.001 0.000 0.246 53 N C -0.313 175.214 175.510 0.029 0.000 1.260 53 N CA 0.457 53.517 53.050 0.017 0.000 0.897 53 N CB 1.069 39.565 38.487 0.014 0.000 1.110 53 N HN 0.531 nan 8.380 nan 0.000 0.439 54 T N -0.807 113.776 114.554 0.050 0.000 2.885 54 T HA 0.285 4.635 4.350 -0.001 0.000 0.322 54 T C -1.311 173.433 174.700 0.072 0.000 1.387 54 T CA -0.531 61.600 62.100 0.053 0.000 1.041 54 T CB 0.967 69.867 68.868 0.053 0.000 1.287 54 T HN 0.281 nan 8.240 nan 0.000 0.491 55 S N 1.641 117.370 115.700 0.049 0.000 2.451 55 S HA 0.796 5.265 4.470 -0.001 0.000 0.301 55 S C -0.975 173.645 174.600 0.034 0.000 1.116 55 S CA -0.449 57.781 58.200 0.050 0.000 1.093 55 S CB 0.783 64.000 63.200 0.028 0.000 1.017 55 S HN 0.561 nan 8.310 nan 0.000 0.482 56 V N 5.288 125.233 119.914 0.052 0.000 2.638 56 V HA 0.498 4.618 4.120 -0.001 0.000 0.306 56 V C -0.919 175.177 176.094 0.003 0.000 1.052 56 V CA -0.818 61.474 62.300 -0.013 0.000 0.885 56 V CB 1.807 33.559 31.823 -0.119 0.000 0.999 56 V HN 0.759 nan 8.190 nan 0.000 0.424 57 L N 5.083 126.289 121.223 -0.028 0.000 2.265 57 L HA 0.887 5.226 4.340 -0.001 0.000 0.289 57 L C 0.419 177.275 176.870 -0.024 0.000 1.033 57 L CA 0.618 55.450 54.840 -0.014 0.000 0.814 57 L CB 0.792 42.841 42.059 -0.017 0.000 1.203 57 L HN 0.728 nan 8.230 nan 0.000 0.423 58 G N 2.577 111.382 108.800 0.008 0.000 3.013 58 G HA2 0.573 4.533 3.960 -0.001 0.000 0.278 58 G HA3 0.573 4.533 3.960 -0.001 0.000 0.278 58 G C 0.342 175.247 174.900 0.008 0.000 1.353 58 G CA -0.127 44.977 45.100 0.007 0.000 1.043 58 G HN 0.802 nan 8.290 nan 0.000 0.523 59 A N -0.922 121.899 122.820 0.000 0.000 1.969 59 A HA 0.172 4.491 4.320 -0.001 0.000 0.218 59 A C 2.384 179.978 177.584 0.016 0.000 1.169 59 A CA 2.209 54.246 52.037 -0.001 0.000 0.635 59 A CB -0.760 18.232 19.000 -0.013 0.000 0.810 59 A HN 1.141 nan 8.150 nan 0.000 0.445 60 G N -1.563 107.259 108.800 0.037 0.000 2.534 60 G HA2 0.409 4.369 3.960 -0.001 0.000 0.217 60 G HA3 0.409 4.369 3.960 -0.001 0.000 0.217 60 G C 0.796 175.715 174.900 0.032 0.000 1.128 60 G CA 0.891 46.020 45.100 0.048 0.000 0.784 60 G HN 1.569 nan 8.290 nan 0.000 0.542 61 G N -1.238 107.578 108.800 0.026 0.000 2.346 61 G HA2 0.272 4.232 3.960 -0.001 0.000 0.294 61 G HA3 0.272 4.232 3.960 -0.001 0.000 0.294 61 G C -1.223 173.685 174.900 0.013 0.000 1.294 61 G CA -0.246 44.861 45.100 0.012 0.000 0.962 61 G HN 0.532 nan 8.290 nan 0.000 0.508 62 Q N -0.258 119.544 119.800 0.002 0.000 2.257 62 Q HA 0.681 5.021 4.340 -0.001 0.000 0.255 62 Q C -0.254 175.743 176.000 -0.004 0.000 0.920 62 Q CA 0.097 55.904 55.803 0.006 0.000 0.927 62 Q CB 1.686 30.426 28.738 0.003 0.000 1.229 62 Q HN 0.900 nan 8.270 nan 0.000 0.433 63 T N 2.774 117.339 114.554 0.020 0.000 2.893 63 T HA 0.294 4.644 4.350 -0.001 0.000 0.293 63 T C -0.226 174.511 174.700 0.062 0.000 1.027 63 T CA -0.546 61.554 62.100 -0.000 0.000 0.988 63 T CB 1.227 70.019 68.868 -0.125 0.000 1.043 63 T HN 0.739 nan 8.240 nan 0.000 0.461 64 Q N 2.413 122.240 119.800 0.045 0.000 2.282 64 Q HA 0.200 4.539 4.340 -0.001 0.000 0.206 64 Q C -0.059 175.986 176.000 0.075 0.000 0.878 64 Q CA 0.225 56.062 55.803 0.058 0.000 0.944 64 Q CB 0.797 29.555 28.738 0.033 0.000 1.100 64 Q HN 0.636 nan 8.270 nan 0.000 0.509 65 D N -0.867 119.591 120.400 0.097 0.000 2.602 65 D HA 0.013 4.653 4.640 -0.001 0.000 0.284 65 D C 1.430 177.801 176.300 0.118 0.000 1.065 65 D CA 0.403 54.465 54.000 0.103 0.000 0.923 65 D CB 0.047 40.913 40.800 0.110 0.000 1.373 65 D HN 0.124 nan 8.370 nan 0.000 0.492 66 H N -0.321 118.698 119.070 -0.085 0.000 2.387 66 H HA 0.091 4.646 4.556 -0.001 0.000 0.299 66 H C 0.089 175.118 175.328 -0.499 0.000 1.090 66 H CA 0.767 56.618 56.048 -0.329 0.000 1.332 66 H CB -0.121 29.393 29.762 -0.413 0.000 1.386 66 H HN 0.075 nan 8.280 nan 0.000 0.516 67 F N 0.088 120.110 119.950 0.119 0.000 2.492 67 F HA 0.419 4.945 4.527 -0.000 0.000 0.327 67 F C 0.463 176.268 175.800 0.008 0.000 1.079 67 F CA -0.938 57.097 58.000 0.058 0.000 0.967 67 F CB 1.418 40.470 39.000 0.087 0.000 1.169 67 F HN -0.299 nan 8.300 nan 0.000 0.472 68 K N 1.268 121.760 120.400 0.154 0.000 2.316 68 K HA 0.689 5.008 4.320 -0.001 0.000 0.234 68 K C -1.590 175.039 176.600 0.049 0.000 1.054 68 K CA -1.030 55.284 56.287 0.045 0.000 0.879 68 K CB 2.204 34.667 32.500 -0.062 0.000 1.252 68 K HN 0.468 nan 8.250 nan 0.000 0.471 69 L N 0.567 121.792 121.223 0.002 0.000 2.346 69 L HA 0.361 4.701 4.340 -0.001 0.000 0.274 69 L C 0.034 176.885 176.870 -0.032 0.000 1.007 69 L CA -0.198 54.645 54.840 0.005 0.000 0.818 69 L CB 1.752 43.820 42.059 0.015 0.000 1.284 69 L HN 0.809 nan 8.230 nan 0.000 0.424 70 T N 0.064 114.614 114.554 -0.008 0.000 2.795 70 T HA 0.160 4.510 4.350 -0.001 0.000 0.314 70 T C 0.857 175.572 174.700 0.026 0.000 1.069 70 T CA -0.046 62.060 62.100 0.010 0.000 1.071 70 T CB 0.685 69.632 68.868 0.132 0.000 0.988 70 T HN 0.604 nan 8.240 nan 0.000 0.543 71 S N 0.520 116.245 115.700 0.041 0.000 2.499 71 S HA 0.293 4.763 4.470 -0.001 0.000 0.225 71 S C 0.562 175.194 174.600 0.052 0.000 1.050 71 S CA -0.244 57.979 58.200 0.038 0.000 0.928 71 S CB -0.190 63.027 63.200 0.028 0.000 0.803 71 S HN 0.552 nan 8.310 nan 0.000 0.506 72 L N 1.868 123.138 121.223 0.080 0.000 2.334 72 L HA 0.501 4.841 4.340 -0.001 0.000 0.272 72 L C -2.681 174.236 176.870 0.078 0.000 1.020 72 L CA -2.680 52.202 54.840 0.069 0.000 0.812 72 L CB 0.715 42.814 42.059 0.068 0.000 1.264 72 L HN -0.129 nan 8.230 nan 0.000 0.439 73 P HA 0.042 nan 4.420 nan 0.000 0.269 73 P C -0.992 176.340 177.300 0.053 0.000 1.217 73 P CA -0.168 62.962 63.100 0.049 0.000 0.783 73 P CB 0.602 32.319 31.700 0.029 0.000 0.898 74 V N 3.437 123.383 119.914 0.052 0.000 2.417 74 V HA 0.299 4.419 4.120 -0.001 0.000 0.291 74 V C 0.157 176.257 176.094 0.009 0.000 1.024 74 V CA -0.545 61.775 62.300 0.033 0.000 0.861 74 V CB 1.075 32.937 31.823 0.065 0.000 0.985 74 V HN 0.300 nan 8.190 nan 0.000 0.436 75 L N 6.001 127.216 121.223 -0.013 0.000 2.307 75 L HA 0.646 4.986 4.340 -0.001 0.000 0.282 75 L C -0.579 176.274 176.870 -0.028 0.000 1.051 75 L CA -0.395 54.435 54.840 -0.018 0.000 0.804 75 L CB 1.348 43.394 42.059 -0.022 0.000 1.197 75 L HN 0.444 nan 8.230 nan 0.000 0.431 76 I N 3.108 123.661 120.570 -0.028 0.000 2.466 76 I HA 0.429 4.599 4.170 -0.001 0.000 0.289 76 I C -0.374 175.707 176.117 -0.061 0.000 1.026 76 I CA -0.558 60.719 61.300 -0.038 0.000 1.078 76 I CB 2.213 40.198 38.000 -0.024 0.000 1.249 76 I HN 0.593 nan 8.210 nan 0.000 0.429 77 R N 4.921 125.376 120.500 -0.075 0.000 2.387 77 R HA 0.587 4.927 4.340 -0.001 0.000 0.314 77 R C -1.072 175.133 176.300 -0.158 0.000 0.958 77 R CA -0.933 55.103 56.100 -0.108 0.000 0.846 77 R CB 1.879 32.129 30.300 -0.084 0.000 1.147 77 R HN 0.329 nan 8.270 nan 0.000 0.447 78 L N 4.726 125.788 121.223 -0.268 0.000 2.421 78 L HA 0.337 4.677 4.340 -0.001 0.000 0.263 78 L C -1.189 175.409 176.870 -0.453 0.000 1.122 78 L CA -2.221 52.349 54.840 -0.450 0.000 0.804 78 L CB 0.722 42.285 42.059 -0.826 0.000 1.150 78 L HN 0.485 nan 8.230 nan 0.000 0.457 79 P HA -0.159 nan 4.420 nan 0.000 0.217 79 P C 1.348 178.582 177.300 -0.110 0.000 1.150 79 P CA 1.648 64.656 63.100 -0.153 0.000 0.832 79 P CB 0.010 31.723 31.700 0.022 0.000 0.787 80 F N 0.709 120.661 119.950 0.003 0.000 2.335 80 F HA 0.172 4.698 4.527 -0.001 0.000 0.296 80 F C 1.286 177.087 175.800 0.002 0.000 1.091 80 F CA -0.572 57.430 58.000 0.002 0.000 1.399 80 F CB -1.032 37.970 39.000 0.002 0.000 1.067 80 F HN -0.227 nan 8.300 nan 0.000 0.520 81 R N 1.082 121.483 120.500 -0.164 0.000 2.514 81 R HA 0.399 4.739 4.340 -0.001 0.000 0.301 81 R C 0.397 176.645 176.300 -0.088 0.000 0.962 81 R CA 0.132 56.206 56.100 -0.043 0.000 0.882 81 R CB 1.180 31.488 30.300 0.013 0.000 1.143 81 R HN 0.175 nan 8.270 nan 0.000 0.452 82 T N -1.544 112.991 114.554 -0.032 0.000 3.043 82 T HA -0.023 4.326 4.350 -0.001 0.000 0.263 82 T C 0.625 175.304 174.700 -0.035 0.000 1.094 82 T CA 0.429 62.509 62.100 -0.033 0.000 1.127 82 T CB -0.073 68.788 68.868 -0.012 0.000 0.905 82 T HN 0.576 nan 8.240 nan 0.000 0.490 83 T N 5.120 119.657 114.554 -0.028 0.000 2.884 83 T HA 0.415 4.765 4.350 -0.001 0.000 0.298 83 T C -2.444 172.233 174.700 -0.038 0.000 0.998 83 T CA -1.068 61.018 62.100 -0.024 0.000 1.124 83 T CB 1.077 69.939 68.868 -0.010 0.000 0.931 83 T HN 0.288 nan 8.240 nan 0.000 0.531 84 P HA 0.352 nan 4.420 nan 0.000 0.279 84 P C -0.334 176.950 177.300 -0.027 0.000 1.239 84 P CA -0.600 62.477 63.100 -0.037 0.000 0.789 84 P CB 0.613 32.295 31.700 -0.029 0.000 0.933 85 I N 2.028 122.580 120.570 -0.030 0.000 2.556 85 I HA 0.055 4.225 4.170 -0.001 0.000 0.284 85 I C 0.270 176.382 176.117 -0.007 0.000 1.114 85 I CA -0.080 61.212 61.300 -0.014 0.000 1.418 85 I CB 0.576 38.568 38.000 -0.014 0.000 1.394 85 I HN 0.027 nan 8.210 nan 0.000 0.552 86 V N 8.066 127.981 119.914 0.001 0.000 2.378 86 V HA 0.341 4.460 4.120 -0.001 0.000 0.288 86 V C -0.018 176.084 176.094 0.013 0.000 1.016 86 V CA -0.569 61.734 62.300 0.005 0.000 0.840 86 V CB 1.340 33.166 31.823 0.004 0.000 0.994 86 V HN 0.440 nan 8.190 nan 0.000 0.431 87 L N 4.618 125.852 121.223 0.019 0.000 2.265 87 L HA 0.332 4.671 4.340 -0.001 0.000 0.289 87 L C 1.588 178.477 176.870 0.031 0.000 1.033 87 L CA -0.330 54.526 54.840 0.027 0.000 0.814 87 L CB 1.458 43.538 42.059 0.036 0.000 1.203 87 L HN 0.692 nan 8.230 nan 0.000 0.423 88 T N -0.239 114.331 114.554 0.026 0.000 2.778 88 T HA -0.123 4.227 4.350 -0.001 0.000 0.269 88 T C 0.808 175.530 174.700 0.036 0.000 1.050 88 T CA 1.438 63.554 62.100 0.027 0.000 1.137 88 T CB -0.140 68.740 68.868 0.021 0.000 0.860 88 T HN 0.696 nan 8.240 nan 0.000 0.468 89 S N -0.486 115.237 115.700 0.039 0.000 2.567 89 S HA 0.605 5.074 4.470 -0.001 0.000 0.270 89 S C -0.843 173.788 174.600 0.053 0.000 1.152 89 S CA -0.713 57.517 58.200 0.049 0.000 0.835 89 S CB 1.449 64.671 63.200 0.036 0.000 1.115 89 S HN 0.826 nan 8.310 nan 0.000 0.459 90 C N 1.093 120.434 119.300 0.070 0.000 3.293 90 C HA 0.778 5.237 4.460 -0.001 0.000 0.362 90 C C -1.095 173.943 174.990 0.080 0.000 1.539 90 C CA -1.126 57.933 59.018 0.068 0.000 1.201 90 C CB -0.426 27.364 27.740 0.083 0.000 1.770 90 C HN 1.039 nan 8.230 nan 0.000 0.440 91 L N 1.213 122.486 121.223 0.084 0.000 2.399 91 L HA 0.723 5.062 4.340 -0.001 0.000 0.266 91 L C -0.383 176.603 176.870 0.194 0.000 1.114 91 L CA -0.457 54.453 54.840 0.117 0.000 0.804 91 L CB 1.413 43.503 42.059 0.052 0.000 1.146 91 L HN 0.629 nan 8.230 nan 0.000 0.451 92 V N 0.553 120.589 119.914 0.202 0.000 2.483 92 V HA 0.185 4.305 4.120 -0.001 0.000 0.297 92 V C -0.679 175.517 176.094 0.171 0.000 1.027 92 V CA -0.676 61.697 62.300 0.122 0.000 0.855 92 V CB 1.715 33.410 31.823 -0.213 0.000 0.995 92 V HN 0.624 nan 8.190 nan 0.000 0.424 93 D N 3.443 123.930 120.400 0.144 0.000 2.393 93 D HA 0.137 4.777 4.640 -0.001 0.000 0.232 93 D C 1.395 177.551 176.300 -0.239 0.000 1.192 93 D CA 0.219 54.136 54.000 -0.138 0.000 0.882 93 D CB 1.617 42.388 40.800 -0.049 0.000 1.038 93 D HN 0.721 nan 8.370 nan 0.000 0.499 94 T N 0.908 115.267 114.554 -0.325 0.000 3.113 94 T HA 0.016 4.366 4.350 -0.001 0.000 0.256 94 T C 1.377 175.873 174.700 -0.340 0.000 1.131 94 T CA 0.617 62.557 62.100 -0.267 0.000 1.074 94 T CB 0.332 69.066 68.868 -0.225 0.000 0.944 94 T HN 0.188 nan 8.240 nan 0.000 0.516 95 K N 1.026 121.119 120.400 -0.511 0.000 2.378 95 K HA 0.337 4.656 4.320 -0.001 0.000 0.222 95 K C 1.232 177.483 176.600 -0.581 0.000 1.178 95 K CA 0.173 56.105 56.287 -0.593 0.000 0.827 95 K CB 0.483 32.426 32.500 -0.928 0.000 1.412 95 K HN 0.050 nan 8.250 nan 0.000 0.443 96 N N 1.437 119.631 118.700 -0.843 0.000 2.279 96 N HA 0.036 4.776 4.740 -0.001 0.000 0.226 96 N C -0.637 174.430 175.510 -0.739 0.000 1.126 96 N CA 0.170 52.662 53.050 -0.931 0.000 0.846 96 N CB 0.551 38.058 38.487 -1.634 0.000 1.050 96 N HN 0.260 nan 8.380 nan 0.000 0.502 97 N N 0.148 118.597 118.700 -0.418 0.000 2.714 97 N HA -0.165 4.574 4.740 -0.001 0.000 0.250 97 N C -1.082 174.454 175.510 0.044 0.000 1.117 97 N CA 0.406 53.369 53.050 -0.144 0.000 0.719 97 N CB -0.710 37.730 38.487 -0.078 0.000 1.081 97 N HN 0.290 nan 8.380 nan 0.000 0.557 98 W N 0.370 121.701 121.300 0.051 0.000 2.216 98 W HA 0.550 5.210 4.660 -0.000 0.000 0.326 98 W C 0.540 177.122 176.519 0.105 0.000 1.319 98 W CA -0.769 56.630 57.345 0.090 0.000 1.213 98 W CB -0.082 29.463 29.460 0.142 0.000 1.171 98 W HN 0.175 nan 8.180 nan 0.000 0.557 99 A N 5.317 128.327 122.820 0.318 0.000 2.340 99 A HA 0.774 5.094 4.320 -0.001 0.000 0.297 99 A C -1.040 176.633 177.584 0.149 0.000 1.195 99 A CA -0.606 51.553 52.037 0.203 0.000 0.769 99 A CB 0.334 19.420 19.000 0.143 0.000 1.163 99 A HN 0.522 nan 8.150 nan 0.000 0.472 100 I N 3.851 124.503 120.570 0.137 0.000 2.478 100 I HA 0.295 4.464 4.170 -0.001 0.000 0.287 100 I C -0.764 175.391 176.117 0.063 0.000 1.042 100 I CA -0.601 60.746 61.300 0.078 0.000 1.067 100 I CB 1.858 39.891 38.000 0.054 0.000 1.233 100 I HN 0.418 nan 8.210 nan 0.000 0.431 101 I N 5.462 126.060 120.570 0.046 0.000 2.322 101 I HA 0.289 4.459 4.170 -0.001 0.000 0.292 101 I C 0.957 177.091 176.117 0.028 0.000 1.060 101 I CA 0.409 61.733 61.300 0.041 0.000 1.309 101 I CB 0.572 38.597 38.000 0.043 0.000 1.415 101 I HN 0.667 nan 8.210 nan 0.000 0.492 102 G N 6.308 115.122 108.800 0.023 0.000 2.568 102 G HA2 0.366 4.326 3.960 -0.001 0.000 0.293 102 G HA3 0.366 4.326 3.960 -0.001 0.000 0.293 102 G C 0.896 175.804 174.900 0.014 0.000 1.347 102 G CA -0.500 44.606 45.100 0.010 0.000 1.039 102 G HN 0.561 nan 8.290 nan 0.000 0.523 103 R N -0.238 120.266 120.500 0.007 0.000 2.189 103 R HA -0.058 4.281 4.340 -0.001 0.000 0.223 103 R C 2.091 178.400 176.300 0.014 0.000 1.092 103 R CA 1.379 57.485 56.100 0.011 0.000 0.989 103 R CB -0.109 30.194 30.300 0.005 0.000 0.876 103 R HN 0.697 nan 8.270 nan 0.000 0.457 104 D N 1.225 121.632 120.400 0.012 0.000 2.104 104 D HA -0.195 4.445 4.640 -0.001 0.000 0.194 104 D C 1.696 178.008 176.300 0.020 0.000 0.994 104 D CA 1.699 55.708 54.000 0.015 0.000 0.830 104 D CB -0.435 40.374 40.800 0.015 0.000 0.959 104 D HN 0.181 nan 8.370 nan 0.000 0.452 105 A N -0.025 122.809 122.820 0.023 0.000 1.929 105 A HA 0.020 4.340 4.320 -0.001 0.000 0.216 105 A C 2.218 179.823 177.584 0.035 0.000 1.176 105 A CA 0.727 52.779 52.037 0.026 0.000 0.628 105 A CB -0.517 18.499 19.000 0.027 0.000 0.816 105 A HN 0.179 nan 8.150 nan 0.000 0.444 106 L N 0.055 121.301 121.223 0.037 0.000 2.083 106 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 106 L C 2.597 179.493 176.870 0.043 0.000 1.083 106 L CA 2.187 57.056 54.840 0.048 0.000 0.752 106 L CB -1.414 40.669 42.059 0.041 0.000 0.899 106 L HN 0.671 nan 8.230 nan 0.000 0.433 107 Q N -0.494 119.325 119.800 0.031 0.000 2.077 107 Q HA -0.272 4.068 4.340 -0.001 0.000 0.206 107 Q C 2.085 178.103 176.000 0.030 0.000 0.989 107 Q CA 2.131 57.950 55.803 0.027 0.000 0.853 107 Q CB -0.023 28.727 28.738 0.020 0.000 0.907 107 Q HN 0.577 nan 8.270 nan 0.000 0.418 108 Q N -0.766 119.052 119.800 0.030 0.000 2.297 108 Q HA -0.070 4.270 4.340 -0.001 0.000 0.204 108 Q C 2.039 178.063 176.000 0.041 0.000 0.962 108 Q CA 1.144 56.965 55.803 0.029 0.000 0.879 108 Q CB 0.192 28.942 28.738 0.020 0.000 0.947 108 Q HN 0.655 nan 8.270 nan 0.000 0.462 109 C N -0.832 118.504 119.300 0.060 0.000 2.614 109 C HA 0.300 4.760 4.460 -0.001 0.000 0.299 109 C C 0.475 175.525 174.990 0.101 0.000 1.293 109 C CA -0.666 58.411 59.018 0.099 0.000 1.713 109 C CB -1.003 26.828 27.740 0.152 0.000 1.890 109 C HN 0.440 nan 8.230 nan 0.000 0.602 110 Q N 0.379 120.217 119.800 0.063 0.000 2.481 110 Q HA -0.155 4.184 4.340 -0.001 0.000 0.272 110 Q C 0.806 176.831 176.000 0.041 0.000 1.157 110 Q CA 0.621 56.451 55.803 0.045 0.000 0.935 110 Q CB -1.720 27.040 28.738 0.036 0.000 1.338 110 Q HN 0.980 nan 8.270 nan 0.000 0.494 111 G N 0.371 109.204 108.800 0.054 0.000 2.414 111 G HA2 0.331 4.291 3.960 -0.001 0.000 0.236 111 G HA3 0.331 4.291 3.960 -0.001 0.000 0.236 111 G C 0.265 175.184 174.900 0.031 0.000 1.293 111 G CA 0.284 45.410 45.100 0.044 0.000 0.869 111 G HN 0.503 nan 8.290 nan 0.000 0.556 112 V N 0.705 120.635 119.914 0.026 0.000 3.078 112 V HA 0.734 4.854 4.120 -0.001 0.000 0.311 112 V C -0.154 175.969 176.094 0.048 0.000 1.138 112 V CA -1.437 60.883 62.300 0.034 0.000 1.007 112 V CB 1.807 33.650 31.823 0.033 0.000 1.045 112 V HN 0.616 nan 8.190 nan 0.000 0.432 113 L N 2.777 124.033 121.223 0.055 0.000 2.312 113 L HA 0.520 4.859 4.340 -0.001 0.000 0.281 113 L C -1.106 175.842 176.870 0.130 0.000 1.070 113 L CA -0.548 54.332 54.840 0.066 0.000 0.805 113 L CB 1.401 43.480 42.059 0.034 0.000 1.174 113 L HN 0.855 nan 8.230 nan 0.000 0.434 114 Y N 4.557 124.849 120.300 -0.013 0.000 2.338 114 Y HA 0.478 5.027 4.550 -0.001 0.000 0.328 114 Y C -1.143 174.750 175.900 -0.012 0.000 0.965 114 Y CA -1.034 57.058 58.100 -0.013 0.000 1.208 114 Y CB 0.974 39.424 38.460 -0.016 0.000 1.132 114 Y HN 0.320 nan 8.280 nan 0.000 0.469 115 L N 9.357 130.312 121.223 -0.445 0.000 2.283 115 L HA 0.415 4.755 4.340 -0.001 0.000 0.281 115 L C -1.789 174.659 176.870 -0.704 0.000 1.033 115 L CA -1.818 52.739 54.840 -0.472 0.000 0.848 115 L CB 0.628 42.563 42.059 -0.207 0.000 1.226 115 L HN 0.589 nan 8.230 nan 0.000 0.429 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.734 63.100 -0.610 0.000 0.800 116 P CB 0.000 31.491 31.700 -0.348 0.000 0.726