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 3lix_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 0.000 177.239 177.300 -0.101 0.000 1.155 1 P CA 0.000 62.989 63.100 -0.184 0.000 0.800 1 P CB 0.000 31.634 31.700 -0.110 0.000 0.726 2 V N 2.986 122.865 119.914 -0.059 0.000 2.479 2 V HA 0.158 4.278 4.120 -0.000 0.000 0.281 2 V C 0.749 176.845 176.094 0.004 0.000 1.031 2 V CA 0.146 62.435 62.300 -0.018 0.000 1.038 2 V CB 0.260 32.080 31.823 -0.005 0.000 0.981 2 V HN 0.356 nan 8.190 nan 0.000 0.478 3 I N 7.946 128.529 120.570 0.021 0.000 2.330 3 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 3 I C -1.996 174.140 176.117 0.032 0.000 1.025 3 I CA -1.645 59.673 61.300 0.031 0.000 1.197 3 I CB 1.190 39.216 38.000 0.044 0.000 1.358 3 I HN 0.492 nan 8.210 nan 0.000 0.467 4 P HA 0.276 nan 4.420 nan 0.000 0.271 4 P C -0.861 176.451 177.300 0.019 0.000 1.218 4 P CA -0.294 62.820 63.100 0.024 0.000 0.780 4 P CB 0.579 32.289 31.700 0.018 0.000 0.901 5 L N 2.620 123.853 121.223 0.016 0.000 2.289 5 L HA 0.530 4.870 4.340 -0.000 0.000 0.285 5 L C 0.165 177.039 176.870 0.006 0.000 1.049 5 L CA -0.177 54.670 54.840 0.012 0.000 0.804 5 L CB 0.932 42.998 42.059 0.012 0.000 1.195 5 L HN 0.332 nan 8.230 nan 0.000 0.428 6 D N 4.167 124.570 120.400 0.005 0.000 2.890 6 D HA 0.264 4.904 4.640 -0.000 0.000 0.233 6 D C -1.908 174.392 176.300 0.000 0.000 1.306 6 D CA -1.466 52.535 54.000 0.001 0.000 0.929 6 D CB 2.641 43.442 40.800 0.000 0.000 1.512 6 D HN 0.116 nan 8.370 nan 0.000 0.568 7 P HA -0.076 nan 4.420 nan 0.000 0.216 7 P C 0.916 178.213 177.300 -0.005 0.000 1.150 7 P CA 0.814 63.913 63.100 -0.001 0.000 0.837 7 P CB 0.271 31.971 31.700 -0.001 0.000 0.786 8 A N -0.612 122.203 122.820 -0.008 0.000 2.169 8 A HA 0.047 4.366 4.320 -0.000 0.000 0.212 8 A C 1.210 178.783 177.584 -0.019 0.000 1.153 8 A CA 0.310 52.339 52.037 -0.013 0.000 0.756 8 A CB -0.353 18.640 19.000 -0.011 0.000 0.813 8 A HN 0.138 nan 8.150 nan 0.000 0.471 9 R N 0.699 121.190 120.500 -0.015 0.000 2.472 9 R HA 0.292 4.632 4.340 -0.000 0.000 0.294 9 R C -0.930 175.360 176.300 -0.016 0.000 1.243 9 R CA -0.491 55.597 56.100 -0.019 0.000 1.023 9 R CB 1.266 31.559 30.300 -0.012 0.000 1.157 9 R HN 0.309 nan 8.270 nan 0.000 0.530 10 R N 2.699 123.182 120.500 -0.028 0.000 2.640 10 R HA 0.058 4.398 4.340 -0.000 0.000 0.270 10 R C -1.987 174.310 176.300 -0.005 0.000 1.024 10 R CA -1.222 54.866 56.100 -0.020 0.000 1.085 10 R CB 0.094 30.363 30.300 -0.051 0.000 0.963 10 R HN 0.266 nan 8.270 nan 0.000 0.426 11 P HA 0.068 nan 4.420 nan 0.000 0.274 11 P C -0.595 176.729 177.300 0.040 0.000 1.470 11 P CA -0.222 62.896 63.100 0.030 0.000 1.001 11 P CB 0.639 32.364 31.700 0.040 0.000 1.332 12 V N 2.283 122.216 119.914 0.031 0.000 2.919 12 V HA 0.686 4.806 4.120 -0.000 0.000 0.316 12 V C -0.116 176.007 176.094 0.049 0.000 1.077 12 V CA -1.195 61.128 62.300 0.038 0.000 0.977 12 V CB 2.526 34.352 31.823 0.005 0.000 1.039 12 V HN 0.375 nan 8.190 nan 0.000 0.441 13 I N 1.031 121.635 120.570 0.055 0.000 2.865 13 I HA 0.542 4.712 4.170 -0.000 0.000 0.302 13 I C -0.885 175.250 176.117 0.029 0.000 1.140 13 I CA -0.872 60.458 61.300 0.051 0.000 1.021 13 I CB 2.389 40.429 38.000 0.066 0.000 1.233 13 I HN 0.637 nan 8.210 nan 0.000 0.427 14 K N 5.736 126.142 120.400 0.009 0.000 2.262 14 K HA 0.624 4.944 4.320 -0.000 0.000 0.282 14 K C -0.849 175.729 176.600 -0.037 0.000 1.066 14 K CA -0.349 55.936 56.287 -0.004 0.000 0.901 14 K CB 1.441 33.937 32.500 -0.006 0.000 1.089 14 K HN 0.584 nan 8.250 nan 0.000 0.476 15 A N 2.899 125.704 122.820 -0.026 0.000 2.365 15 A HA 0.333 4.653 4.320 -0.000 0.000 0.318 15 A C -0.662 176.898 177.584 -0.040 0.000 1.091 15 A CA -0.689 51.317 52.037 -0.051 0.000 0.763 15 A CB 1.278 20.257 19.000 -0.035 0.000 1.248 15 A HN 0.660 nan 8.150 nan 0.000 0.442 16 Q N 1.866 121.633 119.800 -0.055 0.000 2.331 16 Q HA 0.507 4.847 4.340 -0.000 0.000 0.257 16 Q C -1.386 174.587 176.000 -0.045 0.000 0.957 16 Q CA -0.266 55.511 55.803 -0.044 0.000 0.923 16 Q CB 1.029 29.740 28.738 -0.045 0.000 1.212 16 Q HN 0.547 nan 8.270 nan 0.000 0.443 17 V N 3.935 123.821 119.914 -0.047 0.000 2.427 17 V HA 0.197 4.317 4.120 -0.000 0.000 0.286 17 V C -0.303 175.740 176.094 -0.085 0.000 1.034 17 V CA -0.621 61.641 62.300 -0.063 0.000 0.893 17 V CB 1.658 33.438 31.823 -0.071 0.000 0.982 17 V HN 0.689 nan 8.190 nan 0.000 0.452 18 D N 2.904 123.254 120.400 -0.083 0.000 2.441 18 D HA 0.262 4.902 4.640 -0.000 0.000 0.231 18 D C 1.113 177.341 176.300 -0.122 0.000 1.073 18 D CA -0.183 53.764 54.000 -0.088 0.000 0.850 18 D CB 1.859 42.629 40.800 -0.050 0.000 1.062 18 D HN 0.673 nan 8.370 nan 0.000 0.524 19 T N 0.285 114.711 114.554 -0.214 0.000 3.067 19 T HA -0.031 4.319 4.350 -0.000 0.000 0.261 19 T C 0.925 175.565 174.700 -0.100 0.000 1.110 19 T CA 0.261 62.196 62.100 -0.274 0.000 1.113 19 T CB -0.085 68.318 68.868 -0.776 0.000 0.917 19 T HN 0.600 nan 8.240 nan 0.000 0.499 20 Q N -0.034 119.713 119.800 -0.089 0.000 2.429 20 Q HA -0.180 4.160 4.340 -0.000 0.000 0.232 20 Q C 0.881 176.859 176.000 -0.037 0.000 0.724 20 Q CA 1.265 57.040 55.803 -0.047 0.000 1.287 20 Q CB -2.479 26.251 28.738 -0.012 0.000 1.429 20 Q HN 0.852 nan 8.270 nan 0.000 0.721 21 T N -4.370 110.152 114.554 -0.052 0.000 2.986 21 T HA 0.355 4.705 4.350 -0.000 0.000 0.264 21 T C 0.414 175.081 174.700 -0.056 0.000 0.964 21 T CA 0.554 62.646 62.100 -0.014 0.000 0.895 21 T CB 0.806 69.731 68.868 0.095 0.000 1.163 21 T HN 0.412 nan 8.240 nan 0.000 0.517 22 S N -0.060 115.573 115.700 -0.111 0.000 2.727 22 S HA 0.462 4.932 4.470 -0.000 0.000 0.278 22 S C -1.284 173.217 174.600 -0.166 0.000 1.186 22 S CA -0.990 57.130 58.200 -0.133 0.000 0.836 22 S CB 0.635 63.798 63.200 -0.061 0.000 1.186 22 S HN 0.215 nan 8.310 nan 0.000 0.499 23 H N 1.811 120.856 119.070 -0.043 0.000 2.790 23 H HA 0.335 4.891 4.556 -0.000 0.000 0.358 23 H C -2.350 172.942 175.328 -0.061 0.000 1.103 23 H CA -0.318 55.704 56.048 -0.043 0.000 1.426 23 H CB 0.151 29.895 29.762 -0.030 0.000 1.424 23 H HN 0.397 nan 8.280 nan 0.000 0.599 24 P HA 0.108 nan 4.420 nan 0.000 0.268 24 P C -0.493 176.813 177.300 0.009 0.000 1.205 24 P CA 0.271 63.378 63.100 0.011 0.000 0.771 24 P CB 0.806 32.514 31.700 0.014 0.000 0.858 25 K N 1.110 121.497 120.400 -0.022 0.000 2.498 25 K HA 0.393 4.712 4.320 -0.000 0.000 0.254 25 K C -0.734 175.854 176.600 -0.020 0.000 0.933 25 K CA -0.660 55.617 56.287 -0.016 0.000 0.806 25 K CB 1.890 34.382 32.500 -0.013 0.000 1.301 25 K HN 0.218 nan 8.250 nan 0.000 0.432 26 T N 3.574 118.120 114.554 -0.014 0.000 2.761 26 T HA 0.367 4.717 4.350 -0.000 0.000 0.296 26 T C 0.305 175.008 174.700 0.004 0.000 0.934 26 T CA -0.298 61.795 62.100 -0.011 0.000 1.091 26 T CB -0.268 68.591 68.868 -0.014 0.000 0.896 26 T HN 0.431 nan 8.240 nan 0.000 0.515 27 I N 0.159 120.737 120.570 0.013 0.000 3.067 27 I HA 0.706 4.876 4.170 -0.000 0.000 0.312 27 I C -0.192 175.956 176.117 0.052 0.000 1.073 27 I CA -1.522 59.803 61.300 0.041 0.000 1.016 27 I CB 1.887 39.922 38.000 0.057 0.000 1.227 27 I HN 0.327 nan 8.210 nan 0.000 0.456 28 E N 1.748 121.997 120.200 0.080 0.000 2.200 28 E HA 0.665 5.014 4.350 -0.000 0.000 0.283 28 E C -1.009 175.679 176.600 0.146 0.000 1.015 28 E CA -0.571 55.878 56.400 0.082 0.000 0.819 28 E CB 1.258 30.991 29.700 0.054 0.000 1.081 28 E HN 0.813 nan 8.360 nan 0.000 0.397 29 A N 4.256 127.152 122.820 0.126 0.000 2.374 29 A HA 0.560 4.879 4.320 -0.000 0.000 0.317 29 A C -1.424 176.261 177.584 0.168 0.000 1.094 29 A CA -0.830 51.314 52.037 0.178 0.000 0.765 29 A CB 1.135 20.204 19.000 0.115 0.000 1.268 29 A HN 0.636 nan 8.150 nan 0.000 0.438 30 L N 2.154 123.521 121.223 0.240 0.000 2.289 30 L HA 0.578 4.918 4.340 -0.000 0.000 0.285 30 L C -0.918 176.036 176.870 0.140 0.000 1.049 30 L CA -0.187 54.765 54.840 0.188 0.000 0.804 30 L CB 0.765 42.998 42.059 0.290 0.000 1.195 30 L HN 0.592 nan 8.230 nan 0.000 0.428 31 L N 5.063 126.347 121.223 0.102 0.000 2.325 31 L HA 0.340 4.680 4.340 -0.000 0.000 0.284 31 L C -0.636 176.280 176.870 0.077 0.000 1.089 31 L CA -0.063 54.828 54.840 0.085 0.000 0.836 31 L CB 0.548 42.654 42.059 0.079 0.000 1.184 31 L HN 0.629 nan 8.230 nan 0.000 0.444 32 D N 1.575 122.016 120.400 0.069 0.000 2.421 32 D HA 0.111 4.751 4.640 -0.000 0.000 0.254 32 D C 1.067 177.391 176.300 0.040 0.000 1.238 32 D CA -0.396 53.639 54.000 0.059 0.000 0.919 32 D CB 1.545 42.385 40.800 0.067 0.000 1.152 32 D HN 0.551 nan 8.370 nan 0.000 0.552 33 T N -0.160 114.416 114.554 0.036 0.000 3.035 33 T HA 0.037 4.387 4.350 -0.000 0.000 0.268 33 T C 1.728 176.438 174.700 0.018 0.000 1.109 33 T CA 0.786 62.902 62.100 0.027 0.000 1.119 33 T CB 0.063 68.948 68.868 0.027 0.000 0.900 33 T HN 0.302 nan 8.240 nan 0.000 0.503 34 G N 0.829 109.640 108.800 0.018 0.000 2.623 34 G HA2 0.440 4.400 3.960 -0.000 0.000 0.214 34 G HA3 0.440 4.400 3.960 -0.000 0.000 0.214 34 G C 0.577 175.475 174.900 -0.003 0.000 1.138 34 G CA 0.075 45.181 45.100 0.009 0.000 0.794 34 G HN 0.811 nan 8.290 nan 0.000 0.535 35 A N 0.787 123.604 122.820 -0.004 0.000 2.252 35 A HA 0.475 4.795 4.320 -0.000 0.000 0.309 35 A C 0.816 178.383 177.584 -0.027 0.000 1.285 35 A CA -0.453 51.569 52.037 -0.025 0.000 0.900 35 A CB 0.562 19.548 19.000 -0.024 0.000 1.157 35 A HN 0.107 nan 8.150 nan 0.000 0.536 36 D N 1.732 122.108 120.400 -0.040 0.000 2.178 36 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 36 D C 0.424 176.702 176.300 -0.037 0.000 0.980 36 D CA 1.617 55.597 54.000 -0.035 0.000 0.842 36 D CB 0.138 40.913 40.800 -0.042 0.000 0.948 36 D HN 0.613 nan 8.370 nan 0.000 0.472 37 M N -0.242 119.324 119.600 -0.057 0.000 2.433 37 M HA 0.165 4.645 4.480 -0.000 0.000 0.290 37 M C -1.063 175.199 176.300 -0.064 0.000 1.173 37 M CA -0.310 54.954 55.300 -0.059 0.000 0.905 37 M CB 2.736 35.286 32.600 -0.084 0.000 1.692 37 M HN -0.343 nan 8.290 nan 0.000 0.462 38 T N 2.469 117.001 114.554 -0.036 0.000 2.910 38 T HA 0.464 4.814 4.350 -0.000 0.000 0.293 38 T C -0.784 173.897 174.700 -0.031 0.000 1.015 38 T CA -0.395 61.692 62.100 -0.021 0.000 1.094 38 T CB 0.743 69.613 68.868 0.004 0.000 0.968 38 T HN 0.421 nan 8.240 nan 0.000 0.521 39 V N 4.920 124.816 119.914 -0.029 0.000 2.407 39 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 39 V C -0.456 175.656 176.094 0.030 0.000 1.018 39 V CA -0.907 61.378 62.300 -0.026 0.000 0.842 39 V CB 1.292 33.060 31.823 -0.092 0.000 0.996 39 V HN 0.684 nan 8.190 nan 0.000 0.426 40 I N 6.631 127.261 120.570 0.100 0.000 2.460 40 I HA 0.522 4.692 4.170 -0.000 0.000 0.298 40 I C -2.391 173.837 176.117 0.186 0.000 0.989 40 I CA -3.018 58.367 61.300 0.143 0.000 1.173 40 I CB 1.838 39.966 38.000 0.214 0.000 1.338 40 I HN 0.352 nan 8.210 nan 0.000 0.456 41 P HA 0.247 nan 4.420 nan 0.000 0.272 41 P C 1.101 178.553 177.300 0.254 0.000 1.223 41 P CA -0.116 63.065 63.100 0.136 0.000 0.784 41 P CB 1.244 33.003 31.700 0.099 0.000 0.923 42 I N 1.922 122.617 120.570 0.208 0.000 2.761 42 I HA -0.151 4.018 4.170 -0.000 0.000 0.261 42 I C 1.782 178.077 176.117 0.297 0.000 1.198 42 I CA 0.973 62.449 61.300 0.293 0.000 1.482 42 I CB -0.140 37.908 38.000 0.079 0.000 1.100 42 I HN 0.322 nan 8.210 nan 0.000 0.445 43 A N 0.509 123.426 122.820 0.161 0.000 2.186 43 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 43 A C 1.960 179.587 177.584 0.071 0.000 1.159 43 A CA 1.002 53.101 52.037 0.104 0.000 0.680 43 A CB -0.692 18.350 19.000 0.071 0.000 0.787 43 A HN 0.522 nan 8.150 nan 0.000 0.467 44 L N -1.564 119.683 121.223 0.040 0.000 2.592 44 L HA 0.221 4.561 4.340 -0.000 0.000 0.227 44 L C -0.436 176.221 176.870 -0.354 0.000 1.127 44 L CA 0.107 54.840 54.840 -0.179 0.000 0.884 44 L CB -0.354 41.516 42.059 -0.316 0.000 1.065 44 L HN 0.296 nan 8.230 nan 0.000 0.457 45 F N -0.421 119.533 119.950 0.006 0.000 2.522 45 F HA 0.303 4.830 4.527 -0.000 0.000 0.324 45 F C 1.039 176.837 175.800 -0.004 0.000 1.077 45 F CA -0.926 57.073 58.000 -0.001 0.000 0.944 45 F CB 1.508 40.507 39.000 -0.002 0.000 1.175 45 F HN -0.151 nan 8.300 nan 0.000 0.468 46 S N 0.215 116.018 115.700 0.171 0.000 2.589 46 S HA 0.094 4.564 4.470 -0.000 0.000 0.265 46 S C 0.963 175.618 174.600 0.091 0.000 1.342 46 S CA -0.419 57.837 58.200 0.094 0.000 1.005 46 S CB 1.006 64.237 63.200 0.052 0.000 0.909 46 S HN 0.627 nan 8.310 nan 0.000 0.555 47 S N 2.079 117.810 115.700 0.053 0.000 2.382 47 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 47 S C 1.828 176.441 174.600 0.022 0.000 1.027 47 S CA 1.237 59.457 58.200 0.033 0.000 0.991 47 S CB -0.679 62.533 63.200 0.021 0.000 0.823 47 S HN 0.783 nan 8.310 nan 0.000 0.469 48 N N 1.957 120.671 118.700 0.024 0.000 2.051 48 N HA -0.075 4.665 4.740 -0.000 0.000 0.192 48 N C 0.908 176.425 175.510 0.012 0.000 1.049 48 N CA 1.238 54.296 53.050 0.014 0.000 0.845 48 N CB -1.711 36.784 38.487 0.013 0.000 1.031 48 N HN 0.517 nan 8.380 nan 0.000 0.425 49 T N 2.127 116.698 114.554 0.029 0.000 2.819 49 T HA 0.061 4.411 4.350 -0.000 0.000 0.282 49 T C -2.290 172.402 174.700 -0.014 0.000 1.013 49 T CA -1.124 60.991 62.100 0.025 0.000 1.159 49 T CB 0.033 68.948 68.868 0.077 0.000 1.007 49 T HN 0.163 nan 8.240 nan 0.000 0.514 50 P HA 0.386 nan 4.420 nan 0.000 0.271 50 P C -0.780 176.477 177.300 -0.070 0.000 1.216 50 P CA -0.488 62.588 63.100 -0.040 0.000 0.776 50 P CB 0.665 32.350 31.700 -0.025 0.000 0.881 51 L N 2.727 123.894 121.223 -0.092 0.000 2.409 51 L HA 0.389 4.728 4.340 -0.000 0.000 0.272 51 L C 0.498 177.318 176.870 -0.082 0.000 0.980 51 L CA -0.999 53.766 54.840 -0.124 0.000 0.826 51 L CB 2.285 44.220 42.059 -0.207 0.000 1.268 51 L HN 0.247 nan 8.230 nan 0.000 0.407 52 K N 2.447 122.808 120.400 -0.065 0.000 2.350 52 K HA 0.213 4.533 4.320 -0.000 0.000 0.279 52 K C -0.458 176.122 176.600 -0.034 0.000 1.027 52 K CA -0.696 55.566 56.287 -0.041 0.000 0.969 52 K CB 0.445 32.928 32.500 -0.029 0.000 0.954 52 K HN 0.380 nan 8.250 nan 0.000 0.474 53 N N 1.444 120.129 118.700 -0.024 0.000 2.479 53 N HA 0.101 4.841 4.740 -0.000 0.000 0.257 53 N C -0.258 175.254 175.510 0.003 0.000 1.232 53 N CA 0.272 53.315 53.050 -0.011 0.000 0.920 53 N CB 1.157 39.637 38.487 -0.011 0.000 1.105 53 N HN 0.506 nan 8.380 nan 0.000 0.444 54 T N -0.515 114.054 114.554 0.025 0.000 2.932 54 T HA 0.320 4.670 4.350 -0.000 0.000 0.318 54 T C -1.117 173.619 174.700 0.060 0.000 1.265 54 T CA -0.484 61.636 62.100 0.034 0.000 1.036 54 T CB 1.000 69.885 68.868 0.027 0.000 1.209 54 T HN 0.285 nan 8.240 nan 0.000 0.484 55 S N 1.693 117.420 115.700 0.044 0.000 2.489 55 S HA 0.784 5.253 4.470 -0.000 0.000 0.291 55 S C -0.886 173.743 174.600 0.048 0.000 1.151 55 S CA -0.469 57.763 58.200 0.054 0.000 1.082 55 S CB 0.684 63.904 63.200 0.032 0.000 1.019 55 S HN 0.535 nan 8.310 nan 0.000 0.492 56 V N 5.551 125.513 119.914 0.080 0.000 2.577 56 V HA 0.443 4.562 4.120 -0.000 0.000 0.303 56 V C -0.566 175.556 176.094 0.046 0.000 1.042 56 V CA -0.752 61.575 62.300 0.044 0.000 0.872 56 V CB 1.862 33.726 31.823 0.067 0.000 0.998 56 V HN 0.757 nan 8.190 nan 0.000 0.423 57 L N 4.924 126.151 121.223 0.006 0.000 2.272 57 L HA 0.722 5.062 4.340 -0.000 0.000 0.284 57 L C 0.518 177.386 176.870 -0.003 0.000 1.045 57 L CA 0.332 55.177 54.840 0.008 0.000 0.842 57 L CB 0.556 42.615 42.059 0.001 0.000 1.224 57 L HN 0.847 nan 8.230 nan 0.000 0.430 58 G N 2.026 110.835 108.800 0.014 0.000 2.938 58 G HA2 0.494 4.453 3.960 -0.000 0.000 0.258 58 G HA3 0.494 4.453 3.960 -0.000 0.000 0.258 58 G C 0.715 175.623 174.900 0.012 0.000 1.356 58 G CA 0.199 45.305 45.100 0.009 0.000 1.052 58 G HN 0.660 nan 8.290 nan 0.000 0.550 59 A N -0.828 122.001 122.820 0.015 0.000 1.933 59 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 59 A C 2.542 180.133 177.584 0.013 0.000 1.175 59 A CA 2.465 54.511 52.037 0.015 0.000 0.628 59 A CB -1.152 17.860 19.000 0.022 0.000 0.814 59 A HN 1.128 nan 8.150 nan 0.000 0.444 60 G N -1.133 107.673 108.800 0.010 0.000 2.491 60 G HA2 0.287 4.247 3.960 -0.000 0.000 0.218 60 G HA3 0.287 4.247 3.960 -0.000 0.000 0.218 60 G C 1.003 175.905 174.900 0.003 0.000 1.180 60 G CA 1.245 46.345 45.100 0.000 0.000 0.774 60 G HN 1.730 nan 8.290 nan 0.000 0.562 61 G N -1.658 107.147 108.800 0.008 0.000 2.302 61 G HA2 0.260 4.219 3.960 -0.000 0.000 0.264 61 G HA3 0.260 4.219 3.960 -0.000 0.000 0.264 61 G C -1.124 173.787 174.900 0.020 0.000 1.335 61 G CA -0.003 45.104 45.100 0.011 0.000 0.982 61 G HN 0.474 nan 8.290 nan 0.000 0.473 62 Q N -0.090 119.722 119.800 0.020 0.000 2.361 62 Q HA 0.574 4.913 4.340 -0.000 0.000 0.276 62 Q C -0.057 175.967 176.000 0.040 0.000 1.022 62 Q CA 1.272 57.092 55.803 0.029 0.000 0.898 62 Q CB 0.801 29.552 28.738 0.022 0.000 1.246 62 Q HN 0.929 nan 8.270 nan 0.000 0.410 63 T N 2.859 117.451 114.554 0.063 0.000 3.395 63 T HA 0.197 4.547 4.350 -0.000 0.000 0.330 63 T C -0.203 174.556 174.700 0.097 0.000 1.076 63 T CA -0.594 61.554 62.100 0.080 0.000 1.070 63 T CB 0.464 69.385 68.868 0.089 0.000 1.119 63 T HN 0.712 nan 8.240 nan 0.000 0.462 64 Q N 2.725 122.565 119.800 0.066 0.000 2.391 64 Q HA 0.079 4.418 4.340 -0.000 0.000 0.211 64 Q C 0.919 176.946 176.000 0.044 0.000 0.908 64 Q CA 1.078 56.915 55.803 0.056 0.000 0.920 64 Q CB -0.064 28.692 28.738 0.031 0.000 1.056 64 Q HN 0.834 nan 8.270 nan 0.000 0.523 65 D N -0.494 119.925 120.400 0.032 0.000 2.347 65 D HA -0.121 4.518 4.640 -0.000 0.000 0.213 65 D C 1.443 177.698 176.300 -0.076 0.000 0.985 65 D CA 0.736 54.724 54.000 -0.020 0.000 0.879 65 D CB -0.067 40.712 40.800 -0.034 0.000 0.919 65 D HN 0.378 nan 8.370 nan 0.000 0.526 66 H N -2.005 116.986 119.070 -0.132 0.000 2.557 66 H HA 0.319 4.875 4.556 -0.000 0.000 0.281 66 H C -0.426 174.587 175.328 -0.526 0.000 0.990 66 H CA 0.104 55.947 56.048 -0.341 0.000 1.278 66 H CB 0.410 29.904 29.762 -0.447 0.000 1.451 66 H HN -0.014 nan 8.280 nan 0.000 0.516 67 F N 0.612 120.606 119.950 0.074 0.000 2.546 67 F HA 0.421 4.948 4.527 -0.000 0.000 0.320 67 F C -0.028 175.750 175.800 -0.037 0.000 1.076 67 F CA -1.016 56.988 58.000 0.007 0.000 0.928 67 F CB 1.520 40.520 39.000 0.001 0.000 1.189 67 F HN -0.241 nan 8.300 nan 0.000 0.465 68 K N 1.316 121.790 120.400 0.124 0.000 2.316 68 K HA 0.664 4.984 4.320 -0.000 0.000 0.234 68 K C -1.618 174.978 176.600 -0.007 0.000 1.054 68 K CA -0.981 55.313 56.287 0.011 0.000 0.879 68 K CB 2.198 34.649 32.500 -0.082 0.000 1.252 68 K HN 0.354 nan 8.250 nan 0.000 0.471 69 L N 1.130 122.324 121.223 -0.049 0.000 2.365 69 L HA 0.331 4.671 4.340 -0.000 0.000 0.273 69 L C -0.200 176.623 176.870 -0.078 0.000 1.000 69 L CA -0.252 54.561 54.840 -0.046 0.000 0.819 69 L CB 1.480 43.523 42.059 -0.027 0.000 1.284 69 L HN 0.783 nan 8.230 nan 0.000 0.418 70 T N 0.123 114.647 114.554 -0.050 0.000 2.930 70 T HA 0.185 4.535 4.350 -0.000 0.000 0.306 70 T C 1.084 175.779 174.700 -0.008 0.000 1.045 70 T CA -0.195 61.887 62.100 -0.030 0.000 1.134 70 T CB 0.497 69.418 68.868 0.088 0.000 0.961 70 T HN 0.569 nan 8.240 nan 0.000 0.545 71 S N 1.889 117.587 115.700 -0.003 0.000 2.406 71 S HA 0.200 4.670 4.470 -0.000 0.000 0.224 71 S C 0.680 175.297 174.600 0.029 0.000 1.030 71 S CA 0.259 58.464 58.200 0.007 0.000 0.958 71 S CB -0.376 62.825 63.200 0.002 0.000 0.811 71 S HN 0.589 nan 8.310 nan 0.000 0.489 72 L N 0.984 122.242 121.223 0.059 0.000 2.319 72 L HA 0.500 4.840 4.340 -0.000 0.000 0.267 72 L C -2.612 174.297 176.870 0.064 0.000 1.011 72 L CA -2.757 52.116 54.840 0.056 0.000 0.818 72 L CB 0.955 43.050 42.059 0.060 0.000 1.316 72 L HN -0.155 nan 8.230 nan 0.000 0.432 73 P HA 0.083 nan 4.420 nan 0.000 0.271 73 P C -1.157 176.169 177.300 0.042 0.000 1.238 73 P CA -0.159 62.964 63.100 0.038 0.000 0.794 73 P CB 0.572 32.285 31.700 0.021 0.000 0.959 74 V N 1.646 121.580 119.914 0.033 0.000 2.656 74 V HA 0.326 4.446 4.120 -0.000 0.000 0.307 74 V C -0.355 175.738 176.094 -0.001 0.000 1.051 74 V CA -0.584 61.726 62.300 0.016 0.000 0.893 74 V CB 1.748 33.590 31.823 0.032 0.000 0.999 74 V HN 0.243 nan 8.190 nan 0.000 0.426 75 L N 5.460 126.673 121.223 -0.018 0.000 2.296 75 L HA 0.610 4.950 4.340 -0.000 0.000 0.286 75 L C -0.486 176.367 176.870 -0.028 0.000 1.023 75 L CA 0.118 54.947 54.840 -0.019 0.000 0.812 75 L CB 1.383 43.431 42.059 -0.019 0.000 1.223 75 L HN 0.457 nan 8.230 nan 0.000 0.421 76 I N 3.451 124.005 120.570 -0.025 0.000 2.389 76 I HA 0.452 4.622 4.170 -0.000 0.000 0.288 76 I C -0.092 175.997 176.117 -0.048 0.000 0.999 76 I CA -0.440 60.839 61.300 -0.035 0.000 1.129 76 I CB 1.390 39.374 38.000 -0.026 0.000 1.288 76 I HN 0.468 nan 8.210 nan 0.000 0.444 77 R N 6.107 126.569 120.500 -0.063 0.000 2.338 77 R HA 0.624 4.964 4.340 -0.000 0.000 0.317 77 R C -0.832 175.382 176.300 -0.142 0.000 0.968 77 R CA -0.583 55.465 56.100 -0.087 0.000 0.849 77 R CB 1.332 31.591 30.300 -0.069 0.000 1.128 77 R HN 0.515 nan 8.270 nan 0.000 0.448 78 L N 4.317 125.402 121.223 -0.231 0.000 2.454 78 L HA 0.309 4.649 4.340 -0.000 0.000 0.256 78 L C -1.267 175.322 176.870 -0.470 0.000 1.136 78 L CA -2.030 52.555 54.840 -0.424 0.000 0.804 78 L CB 0.865 42.498 42.059 -0.710 0.000 1.181 78 L HN 0.407 nan 8.230 nan 0.000 0.469 79 P HA -0.169 nan 4.420 nan 0.000 0.215 79 P C 1.167 178.343 177.300 -0.206 0.000 1.153 79 P CA 1.618 64.549 63.100 -0.282 0.000 0.853 79 P CB 0.109 31.723 31.700 -0.144 0.000 0.788 80 F N -1.682 118.272 119.950 0.005 0.000 2.123 80 F HA 0.174 4.701 4.527 -0.000 0.000 0.289 80 F C 1.104 176.906 175.800 0.003 0.000 1.099 80 F CA -0.185 57.818 58.000 0.004 0.000 1.234 80 F CB -1.681 37.321 39.000 0.003 0.000 1.034 80 F HN -0.417 nan 8.300 nan 0.000 0.479 81 R N 2.310 122.860 120.500 0.085 0.000 2.537 81 R HA 0.014 4.354 4.340 -0.000 0.000 0.281 81 R C 1.360 177.660 176.300 0.001 0.000 0.988 81 R CA 0.763 56.911 56.100 0.080 0.000 1.077 81 R CB -0.045 30.282 30.300 0.044 0.000 0.932 81 R HN 0.554 nan 8.270 nan 0.000 0.409 82 T N -1.702 112.868 114.554 0.027 0.000 2.852 82 T HA -0.063 4.287 4.350 -0.000 0.000 0.256 82 T C 0.928 175.627 174.700 -0.001 0.000 1.038 82 T CA 0.726 62.831 62.100 0.008 0.000 1.141 82 T CB -0.262 68.617 68.868 0.018 0.000 0.869 82 T HN 0.637 nan 8.240 nan 0.000 0.439 83 T N 2.493 117.052 114.554 0.008 0.000 2.919 83 T HA 0.466 4.815 4.350 -0.000 0.000 0.302 83 T C -2.641 172.056 174.700 -0.006 0.000 1.031 83 T CA -1.589 60.513 62.100 0.004 0.000 1.127 83 T CB 0.651 69.526 68.868 0.012 0.000 0.952 83 T HN 0.161 nan 8.240 nan 0.000 0.540 84 P HA 0.434 nan 4.420 nan 0.000 0.284 84 P C -0.277 177.019 177.300 -0.007 0.000 1.253 84 P CA -0.791 62.300 63.100 -0.015 0.000 0.800 84 P CB 0.695 32.386 31.700 -0.014 0.000 0.961 85 I N 1.838 122.402 120.570 -0.010 0.000 2.634 85 I HA 0.103 4.272 4.170 -0.000 0.000 0.284 85 I C 0.202 176.318 176.117 -0.002 0.000 1.124 85 I CA -0.210 61.089 61.300 -0.001 0.000 1.417 85 I CB 0.683 38.683 38.000 -0.000 0.000 1.396 85 I HN 0.042 nan 8.210 nan 0.000 0.571 86 V N 7.605 127.521 119.914 0.003 0.000 2.407 86 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 86 V C -0.225 175.873 176.094 0.008 0.000 1.018 86 V CA -0.551 61.752 62.300 0.004 0.000 0.842 86 V CB 1.375 33.201 31.823 0.005 0.000 0.996 86 V HN 0.432 nan 8.190 nan 0.000 0.426 87 L N 4.121 125.351 121.223 0.011 0.000 2.294 87 L HA 0.362 4.702 4.340 -0.000 0.000 0.283 87 L C 1.555 178.435 176.870 0.017 0.000 1.015 87 L CA -0.297 54.551 54.840 0.013 0.000 0.831 87 L CB 1.592 43.661 42.059 0.016 0.000 1.217 87 L HN 0.643 nan 8.230 nan 0.000 0.420 88 T N 0.234 114.795 114.554 0.013 0.000 2.714 88 T HA -0.179 4.170 4.350 -0.000 0.000 0.268 88 T C 0.804 175.515 174.700 0.018 0.000 1.036 88 T CA 1.644 63.752 62.100 0.013 0.000 1.148 88 T CB -0.045 68.828 68.868 0.008 0.000 0.856 88 T HN 0.544 nan 8.240 nan 0.000 0.462 89 S N -1.300 114.410 115.700 0.017 0.000 2.543 89 S HA 0.554 5.024 4.470 -0.000 0.000 0.274 89 S C -1.238 173.373 174.600 0.017 0.000 1.149 89 S CA -0.803 57.409 58.200 0.020 0.000 0.866 89 S CB 1.024 64.228 63.200 0.007 0.000 1.111 89 S HN 0.629 nan 8.310 nan 0.000 0.457 90 C N 2.163 121.479 119.300 0.028 0.000 3.332 90 C HA 0.737 5.197 4.460 -0.000 0.000 0.329 90 C C -1.075 173.923 174.990 0.014 0.000 1.434 90 C CA -1.200 57.828 59.018 0.016 0.000 1.314 90 C CB -0.291 27.465 27.740 0.028 0.000 1.664 90 C HN 0.857 nan 8.230 nan 0.000 0.457 91 L N 1.236 122.448 121.223 -0.020 0.000 2.399 91 L HA 0.665 5.005 4.340 -0.000 0.000 0.266 91 L C -0.406 176.505 176.870 0.068 0.000 1.114 91 L CA -0.421 54.403 54.840 -0.027 0.000 0.804 91 L CB 1.355 43.293 42.059 -0.201 0.000 1.146 91 L HN 0.624 nan 8.230 nan 0.000 0.451 92 V N 1.148 121.133 119.914 0.120 0.000 2.349 92 V HA 0.122 4.242 4.120 -0.000 0.000 0.284 92 V C -0.455 175.773 176.094 0.224 0.000 1.014 92 V CA -0.698 61.673 62.300 0.119 0.000 0.826 92 V CB 1.416 33.158 31.823 -0.134 0.000 1.009 92 V HN 0.686 nan 8.190 nan 0.000 0.431 93 D N 3.283 123.835 120.400 0.255 0.000 2.371 93 D HA 0.156 4.796 4.640 -0.000 0.000 0.256 93 D C 1.375 177.656 176.300 -0.031 0.000 1.193 93 D CA 0.700 54.769 54.000 0.116 0.000 0.881 93 D CB 1.558 42.404 40.800 0.077 0.000 1.143 93 D HN 0.708 nan 8.370 nan 0.000 0.473 94 T N 0.706 115.165 114.554 -0.159 0.000 3.037 94 T HA 0.093 4.443 4.350 -0.000 0.000 0.252 94 T C 1.225 175.816 174.700 -0.183 0.000 1.073 94 T CA 0.386 62.390 62.100 -0.161 0.000 1.091 94 T CB 0.134 68.878 68.868 -0.207 0.000 0.935 94 T HN 0.339 nan 8.240 nan 0.000 0.488 95 K N 0.266 120.519 120.400 -0.246 0.000 2.399 95 K HA 0.306 4.625 4.320 -0.000 0.000 0.196 95 K C 0.939 177.502 176.600 -0.062 0.000 1.117 95 K CA -0.050 56.111 56.287 -0.211 0.000 0.965 95 K CB 0.321 32.558 32.500 -0.440 0.000 0.983 95 K HN 0.345 nan 8.250 nan 0.000 0.531 96 N N 0.304 118.981 118.700 -0.038 0.000 2.752 96 N HA 0.094 4.834 4.740 -0.000 0.000 0.316 96 N C -0.337 175.186 175.510 0.022 0.000 1.343 96 N CA -0.298 52.760 53.050 0.014 0.000 0.875 96 N CB 0.697 39.152 38.487 -0.053 0.000 1.120 96 N HN -0.179 nan 8.380 nan 0.000 0.562 97 N N -1.645 117.104 118.700 0.082 0.000 2.393 97 N HA 0.174 4.914 4.740 -0.000 0.000 0.256 97 N C -2.186 173.470 175.510 0.244 0.000 1.449 97 N CA -0.448 52.678 53.050 0.127 0.000 0.887 97 N CB -0.018 38.545 38.487 0.128 0.000 1.374 97 N HN 0.563 nan 8.380 nan 0.000 0.503 98 W N 0.713 122.056 121.300 0.072 0.000 2.902 98 W HA 0.901 5.561 4.660 -0.001 0.000 0.346 98 W C -1.095 175.474 176.519 0.082 0.000 1.139 98 W CA -1.157 56.227 57.345 0.065 0.000 1.139 98 W CB 0.454 29.945 29.460 0.051 0.000 1.439 98 W HN 0.014 nan 8.180 nan 0.000 0.558 99 A N 2.317 125.246 122.820 0.181 0.000 2.282 99 A HA 0.804 5.124 4.320 -0.000 0.000 0.319 99 A C -1.315 176.341 177.584 0.119 0.000 1.121 99 A CA -0.900 51.177 52.037 0.066 0.000 0.836 99 A CB 0.716 19.778 19.000 0.103 0.000 1.146 99 A HN 0.709 nan 8.150 nan 0.000 0.494 100 I N 2.331 122.922 120.570 0.035 0.000 2.411 100 I HA 0.213 4.383 4.170 -0.000 0.000 0.284 100 I C -0.812 175.337 176.117 0.054 0.000 1.012 100 I CA -0.446 60.900 61.300 0.076 0.000 1.119 100 I CB 1.523 39.534 38.000 0.018 0.000 1.261 100 I HN 0.389 nan 8.210 nan 0.000 0.448 101 I N 6.150 126.764 120.570 0.074 0.000 2.347 101 I HA 0.238 4.408 4.170 -0.000 0.000 0.294 101 I C 1.003 177.145 176.117 0.041 0.000 1.090 101 I CA 0.274 61.604 61.300 0.051 0.000 1.314 101 I CB -0.078 37.956 38.000 0.057 0.000 1.423 101 I HN 0.569 nan 8.210 nan 0.000 0.503 102 G N 5.956 114.769 108.800 0.021 0.000 2.531 102 G HA2 0.375 4.335 3.960 -0.000 0.000 0.313 102 G HA3 0.375 4.335 3.960 -0.000 0.000 0.313 102 G C 0.915 175.824 174.900 0.014 0.000 1.238 102 G CA -0.604 44.503 45.100 0.011 0.000 0.994 102 G HN 0.544 nan 8.290 nan 0.000 0.493 103 R N -0.258 120.248 120.500 0.010 0.000 2.200 103 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 103 R C 2.096 178.403 176.300 0.011 0.000 1.127 103 R CA 1.595 57.703 56.100 0.013 0.000 0.989 103 R CB -0.100 30.205 30.300 0.009 0.000 0.869 103 R HN 0.736 nan 8.270 nan 0.000 0.459 104 D N 0.728 121.131 120.400 0.005 0.000 2.104 104 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 104 D C 1.663 177.970 176.300 0.012 0.000 0.994 104 D CA 1.655 55.658 54.000 0.006 0.000 0.830 104 D CB -0.384 40.416 40.800 -0.000 0.000 0.959 104 D HN 0.197 nan 8.370 nan 0.000 0.452 105 A N 0.711 123.541 122.820 0.015 0.000 1.874 105 A HA 0.090 4.410 4.320 -0.000 0.000 0.214 105 A C 2.572 180.174 177.584 0.031 0.000 1.189 105 A CA 0.754 52.804 52.037 0.021 0.000 0.615 105 A CB -0.909 18.104 19.000 0.020 0.000 0.830 105 A HN 0.234 nan 8.150 nan 0.000 0.443 106 L N -0.260 120.984 121.223 0.035 0.000 2.137 106 L HA -0.304 4.036 4.340 -0.000 0.000 0.213 106 L C 2.860 179.754 176.870 0.039 0.000 1.085 106 L CA 1.940 56.807 54.840 0.044 0.000 0.760 106 L CB -0.455 41.629 42.059 0.042 0.000 0.893 106 L HN 0.664 nan 8.230 nan 0.000 0.434 107 Q N -0.090 119.727 119.800 0.029 0.000 2.083 107 Q HA -0.225 4.115 4.340 -0.000 0.000 0.198 107 Q C 2.162 178.178 176.000 0.027 0.000 0.969 107 Q CA 1.302 57.120 55.803 0.025 0.000 0.838 107 Q CB 0.021 28.770 28.738 0.018 0.000 0.900 107 Q HN 0.532 nan 8.270 nan 0.000 0.436 108 Q N -0.494 119.322 119.800 0.027 0.000 2.291 108 Q HA -0.081 4.258 4.340 -0.000 0.000 0.205 108 Q C 1.495 177.518 176.000 0.038 0.000 0.970 108 Q CA 1.128 56.947 55.803 0.027 0.000 0.876 108 Q CB 0.192 28.943 28.738 0.022 0.000 0.935 108 Q HN 0.620 nan 8.270 nan 0.000 0.455 109 C N -0.099 119.232 119.300 0.051 0.000 2.470 109 C HA 0.305 4.765 4.460 -0.000 0.000 0.311 109 C C 0.140 175.173 174.990 0.073 0.000 1.387 109 C CA -0.953 58.111 59.018 0.077 0.000 1.783 109 C CB -0.473 27.336 27.740 0.115 0.000 2.416 109 C HN 0.380 nan 8.230 nan 0.000 0.558 110 Q N 0.008 119.836 119.800 0.047 0.000 2.435 110 Q HA -0.173 4.166 4.340 -0.000 0.000 0.286 110 Q C 0.520 176.539 176.000 0.032 0.000 1.229 110 Q CA 1.408 57.230 55.803 0.032 0.000 0.884 110 Q CB -2.188 26.563 28.738 0.021 0.000 1.245 110 Q HN 1.015 nan 8.270 nan 0.000 0.488 111 G N 0.190 109.016 108.800 0.044 0.000 2.442 111 G HA2 0.469 4.429 3.960 -0.000 0.000 0.249 111 G HA3 0.469 4.429 3.960 -0.000 0.000 0.249 111 G C 0.317 175.239 174.900 0.037 0.000 1.263 111 G CA 0.197 45.325 45.100 0.046 0.000 0.846 111 G HN 0.595 nan 8.290 nan 0.000 0.555 112 V N 0.537 120.473 119.914 0.037 0.000 3.181 112 V HA 0.790 4.909 4.120 -0.000 0.000 0.308 112 V C -0.762 175.368 176.094 0.061 0.000 1.214 112 V CA -1.371 60.955 62.300 0.044 0.000 1.053 112 V CB 1.917 33.762 31.823 0.036 0.000 1.069 112 V HN 0.672 nan 8.190 nan 0.000 0.441 113 L N 2.463 123.730 121.223 0.074 0.000 2.325 113 L HA 0.599 4.939 4.340 -0.000 0.000 0.281 113 L C -1.611 175.344 176.870 0.141 0.000 1.004 113 L CA -0.752 54.138 54.840 0.084 0.000 0.823 113 L CB 1.575 43.666 42.059 0.052 0.000 1.236 113 L HN 0.912 nan 8.230 nan 0.000 0.415 114 Y N 5.783 126.083 120.300 0.001 0.000 2.331 114 Y HA 0.552 5.102 4.550 0.000 0.000 0.338 114 Y C -1.212 174.688 175.900 -0.000 0.000 0.976 114 Y CA -1.033 57.066 58.100 -0.001 0.000 1.137 114 Y CB 1.069 39.526 38.460 -0.005 0.000 1.172 114 Y HN 0.363 nan 8.280 nan 0.000 0.478 115 L N 9.150 130.125 121.223 -0.413 0.000 2.295 115 L HA 0.467 4.806 4.340 -0.000 0.000 0.281 115 L C -1.920 174.531 176.870 -0.699 0.000 1.018 115 L CA -1.891 52.676 54.840 -0.455 0.000 0.841 115 L CB 0.860 42.800 42.059 -0.198 0.000 1.218 115 L HN 0.596 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 62.786 63.100 -0.524 0.000 0.800 116 P CB 0.000 31.526 31.700 -0.290 0.000 0.726