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 2b7f_1_E 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 0.000 177.316 177.300 0.027 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 V N 2.818 122.747 119.914 0.024 0.000 2.521 2 V HA 0.224 4.343 4.120 -0.000 0.000 0.286 2 V C 0.409 176.523 176.094 0.033 0.000 1.034 2 V CA 0.218 62.536 62.300 0.029 0.000 1.045 2 V CB 0.307 32.146 31.823 0.027 0.000 0.974 2 V HN 0.372 nan 8.190 nan 0.000 0.480 3 I N 8.212 128.804 120.570 0.036 0.000 2.359 3 I HA 0.360 4.530 4.170 -0.000 0.000 0.284 3 I C -1.864 174.273 176.117 0.034 0.000 1.018 3 I CA -1.568 59.752 61.300 0.032 0.000 1.173 3 I CB 1.732 39.748 38.000 0.027 0.000 1.326 3 I HN 0.529 nan 8.210 nan 0.000 0.462 4 P HA 0.378 nan 4.420 nan 0.000 0.285 4 P C -0.984 176.330 177.300 0.023 0.000 1.259 4 P CA -0.361 62.757 63.100 0.031 0.000 0.794 4 P CB 1.196 32.913 31.700 0.028 0.000 0.940 5 L N 2.338 123.572 121.223 0.020 0.000 2.322 5 L HA 0.576 4.916 4.340 -0.000 0.000 0.279 5 L C 0.314 177.191 176.870 0.010 0.000 1.036 5 L CA -0.272 54.577 54.840 0.014 0.000 0.807 5 L CB 1.136 43.200 42.059 0.009 0.000 1.226 5 L HN 0.365 nan 8.230 nan 0.000 0.433 6 D N 1.925 122.331 120.400 0.010 0.000 2.966 6 D HA 0.268 4.908 4.640 -0.000 0.000 0.222 6 D C -2.101 174.206 176.300 0.011 0.000 1.292 6 D CA -1.268 52.739 54.000 0.011 0.000 0.907 6 D CB 2.686 43.494 40.800 0.013 0.000 1.621 6 D HN 0.101 nan 8.370 nan 0.000 0.557 7 P HA 0.002 nan 4.420 nan 0.000 0.216 7 P C 0.928 178.238 177.300 0.015 0.000 1.153 7 P CA 0.950 64.056 63.100 0.011 0.000 0.848 7 P CB 0.251 31.956 31.700 0.008 0.000 0.787 8 A N -1.072 121.757 122.820 0.015 0.000 2.169 8 A HA 0.035 4.355 4.320 -0.000 0.000 0.212 8 A C 1.159 178.755 177.584 0.020 0.000 1.153 8 A CA 0.407 52.454 52.037 0.017 0.000 0.756 8 A CB -0.517 18.491 19.000 0.014 0.000 0.813 8 A HN 0.094 nan 8.150 nan 0.000 0.471 9 R N 0.741 121.252 120.500 0.019 0.000 2.371 9 R HA 0.315 4.655 4.340 -0.000 0.000 0.312 9 R C -0.786 175.529 176.300 0.024 0.000 0.980 9 R CA -0.475 55.638 56.100 0.021 0.000 0.867 9 R CB 1.166 31.477 30.300 0.019 0.000 1.163 9 R HN 0.312 nan 8.270 nan 0.000 0.492 10 R N 3.586 124.105 120.500 0.031 0.000 2.484 10 R HA 0.074 4.414 4.340 -0.000 0.000 0.293 10 R C -1.913 174.405 176.300 0.030 0.000 1.023 10 R CA -1.311 54.810 56.100 0.035 0.000 1.037 10 R CB 0.231 30.562 30.300 0.052 0.000 0.951 10 R HN 0.338 nan 8.270 nan 0.000 0.418 11 P HA 0.007 nan 4.420 nan 0.000 0.268 11 P C -0.062 177.253 177.300 0.024 0.000 1.485 11 P CA -0.033 63.080 63.100 0.022 0.000 1.102 11 P CB 0.310 32.020 31.700 0.018 0.000 1.501 12 V N 2.250 122.178 119.914 0.024 0.000 2.973 12 V HA 0.652 4.772 4.120 -0.000 0.000 0.314 12 V C -0.101 176.001 176.094 0.012 0.000 1.066 12 V CA -0.942 61.373 62.300 0.025 0.000 1.021 12 V CB 2.167 34.007 31.823 0.029 0.000 1.076 12 V HN 0.331 nan 8.190 nan 0.000 0.462 13 I N 0.768 121.342 120.570 0.007 0.000 2.913 13 I HA 0.484 4.654 4.170 -0.000 0.000 0.302 13 I C -1.113 174.992 176.117 -0.020 0.000 1.246 13 I CA -0.977 60.316 61.300 -0.011 0.000 1.010 13 I CB 2.608 40.600 38.000 -0.012 0.000 1.259 13 I HN 0.665 nan 8.210 nan 0.000 0.434 14 K N 4.515 124.888 120.400 -0.045 0.000 2.262 14 K HA 0.675 4.995 4.320 -0.000 0.000 0.282 14 K C -0.746 175.815 176.600 -0.064 0.000 1.066 14 K CA -0.307 55.948 56.287 -0.053 0.000 0.901 14 K CB 1.502 33.958 32.500 -0.074 0.000 1.089 14 K HN 0.606 nan 8.250 nan 0.000 0.476 15 A N 2.741 125.536 122.820 -0.043 0.000 2.413 15 A HA 0.427 4.747 4.320 -0.000 0.000 0.307 15 A C -0.898 176.664 177.584 -0.037 0.000 1.087 15 A CA -0.681 51.332 52.037 -0.041 0.000 0.750 15 A CB 1.368 20.355 19.000 -0.022 0.000 1.296 15 A HN 0.643 nan 8.150 nan 0.000 0.423 16 Q N 1.221 120.999 119.800 -0.036 0.000 2.340 16 Q HA 0.562 4.902 4.340 -0.000 0.000 0.259 16 Q C -1.503 174.481 176.000 -0.026 0.000 0.964 16 Q CA -0.352 55.432 55.803 -0.030 0.000 0.900 16 Q CB 1.185 29.907 28.738 -0.027 0.000 1.228 16 Q HN 0.550 nan 8.270 nan 0.000 0.449 17 V N 3.731 123.624 119.914 -0.034 0.000 2.459 17 V HA 0.255 4.375 4.120 -0.000 0.000 0.295 17 V C -0.487 175.571 176.094 -0.060 0.000 1.029 17 V CA -0.702 61.572 62.300 -0.043 0.000 0.874 17 V CB 1.776 33.565 31.823 -0.056 0.000 0.985 17 V HN 0.719 nan 8.190 nan 0.000 0.438 18 D N 2.906 123.276 120.400 -0.050 0.000 2.453 18 D HA 0.223 4.863 4.640 -0.000 0.000 0.238 18 D C 1.049 177.314 176.300 -0.059 0.000 1.088 18 D CA -0.225 53.745 54.000 -0.050 0.000 0.854 18 D CB 1.915 42.703 40.800 -0.021 0.000 1.076 18 D HN 0.695 nan 8.370 nan 0.000 0.533 19 T N 0.486 114.968 114.554 -0.120 0.000 3.194 19 T HA -0.067 4.283 4.350 -0.000 0.000 0.251 19 T C 0.879 175.600 174.700 0.035 0.000 1.132 19 T CA -0.071 61.976 62.100 -0.089 0.000 1.028 19 T CB -0.412 68.240 68.868 -0.360 0.000 0.976 19 T HN 0.589 nan 8.240 nan 0.000 0.535 20 Q N 1.054 120.855 119.800 0.001 0.000 2.337 20 Q HA -0.231 4.109 4.340 -0.000 0.000 0.285 20 Q C 0.579 176.591 176.000 0.020 0.000 1.144 20 Q CA 1.166 56.971 55.803 0.005 0.000 0.931 20 Q CB -2.868 25.882 28.738 0.019 0.000 1.301 20 Q HN 0.863 nan 8.270 nan 0.000 0.526 21 T N -4.426 110.144 114.554 0.027 0.000 3.288 21 T HA 0.508 4.858 4.350 -0.000 0.000 0.293 21 T C -0.118 174.580 174.700 -0.003 0.000 1.008 21 T CA 0.299 62.426 62.100 0.045 0.000 0.929 21 T CB 1.346 70.304 68.868 0.149 0.000 1.152 21 T HN 0.317 nan 8.240 nan 0.000 0.517 22 S N 0.102 115.757 115.700 -0.075 0.000 2.735 22 S HA 0.195 4.665 4.470 -0.000 0.000 0.276 22 S C -1.573 172.952 174.600 -0.124 0.000 0.957 22 S CA -0.862 57.287 58.200 -0.086 0.000 0.933 22 S CB 0.212 63.403 63.200 -0.015 0.000 1.182 22 S HN 0.493 nan 8.310 nan 0.000 0.459 23 H N 1.655 120.705 119.070 -0.032 0.000 2.690 23 H HA 0.273 4.829 4.556 -0.000 0.000 0.365 23 H C -2.260 173.039 175.328 -0.049 0.000 1.142 23 H CA -0.943 55.086 56.048 -0.032 0.000 1.417 23 H CB -0.052 29.696 29.762 -0.024 0.000 1.446 23 H HN 0.377 nan 8.280 nan 0.000 0.599 24 P HA 0.086 nan 4.420 nan 0.000 0.268 24 P C -0.492 176.816 177.300 0.014 0.000 1.205 24 P CA 0.219 63.328 63.100 0.016 0.000 0.771 24 P CB 0.898 32.606 31.700 0.013 0.000 0.858 25 K N 1.387 121.775 120.400 -0.019 0.000 2.482 25 K HA 0.352 4.672 4.320 -0.000 0.000 0.251 25 K C -0.475 176.105 176.600 -0.032 0.000 0.936 25 K CA -0.603 55.669 56.287 -0.025 0.000 0.791 25 K CB 1.957 34.436 32.500 -0.035 0.000 1.213 25 K HN 0.264 nan 8.250 nan 0.000 0.428 26 T N 3.633 118.170 114.554 -0.029 0.000 2.814 26 T HA 0.264 4.614 4.350 -0.000 0.000 0.297 26 T C 0.259 174.942 174.700 -0.027 0.000 0.956 26 T CA -0.291 61.790 62.100 -0.031 0.000 1.123 26 T CB -0.180 68.667 68.868 -0.035 0.000 0.902 26 T HN 0.397 nan 8.240 nan 0.000 0.528 27 I N -0.063 120.493 120.570 -0.022 0.000 3.067 27 I HA 0.649 4.819 4.170 -0.000 0.000 0.312 27 I C -0.183 175.931 176.117 -0.005 0.000 1.073 27 I CA -1.609 59.684 61.300 -0.011 0.000 1.016 27 I CB 1.233 39.233 38.000 -0.001 0.000 1.227 27 I HN 0.462 nan 8.210 nan 0.000 0.456 28 E N 1.459 121.662 120.200 0.005 0.000 2.249 28 E HA 0.726 5.076 4.350 -0.000 0.000 0.280 28 E C -1.292 175.330 176.600 0.036 0.000 1.016 28 E CA -0.829 55.579 56.400 0.013 0.000 0.830 28 E CB 1.213 30.922 29.700 0.014 0.000 1.081 28 E HN 0.955 nan 8.360 nan 0.000 0.395 29 A N 4.257 127.099 122.820 0.037 0.000 2.449 29 A HA 0.420 4.740 4.320 -0.000 0.000 0.302 29 A C -1.427 176.191 177.584 0.056 0.000 1.048 29 A CA -0.777 51.295 52.037 0.059 0.000 0.708 29 A CB 1.241 20.269 19.000 0.047 0.000 1.274 29 A HN 0.599 nan 8.150 nan 0.000 0.410 30 L N 2.239 123.509 121.223 0.079 0.000 2.331 30 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 30 L C -0.591 176.296 176.870 0.029 0.000 1.106 30 L CA 0.003 54.880 54.840 0.061 0.000 0.824 30 L CB 0.387 42.498 42.059 0.087 0.000 1.142 30 L HN 0.592 nan 8.230 nan 0.000 0.443 31 L N 5.222 126.456 121.223 0.017 0.000 2.283 31 L HA 0.284 4.624 4.340 -0.000 0.000 0.287 31 L C -0.574 176.292 176.870 -0.007 0.000 1.073 31 L CA -0.065 54.779 54.840 0.006 0.000 0.822 31 L CB 0.433 42.497 42.059 0.009 0.000 1.186 31 L HN 0.628 nan 8.230 nan 0.000 0.436 32 D N 1.694 122.083 120.400 -0.019 0.000 2.375 32 D HA 0.073 4.713 4.640 -0.000 0.000 0.259 32 D C 1.243 177.518 176.300 -0.041 0.000 1.235 32 D CA -0.359 53.618 54.000 -0.039 0.000 0.924 32 D CB 1.252 42.013 40.800 -0.066 0.000 1.143 32 D HN 0.554 nan 8.370 nan 0.000 0.529 33 T N -0.384 114.152 114.554 -0.031 0.000 2.897 33 T HA -0.067 4.283 4.350 -0.000 0.000 0.271 33 T C 1.692 176.367 174.700 -0.042 0.000 1.084 33 T CA 1.012 63.095 62.100 -0.029 0.000 1.123 33 T CB -0.090 68.767 68.868 -0.019 0.000 0.865 33 T HN 0.295 nan 8.240 nan 0.000 0.496 34 G N 0.530 109.297 108.800 -0.056 0.000 3.088 34 G HA2 0.498 4.458 3.960 -0.000 0.000 0.212 34 G HA3 0.498 4.458 3.960 -0.000 0.000 0.212 34 G C 0.400 175.246 174.900 -0.089 0.000 1.173 34 G CA -0.010 45.049 45.100 -0.069 0.000 0.779 34 G HN 0.835 nan 8.290 nan 0.000 0.540 35 A N 0.426 123.194 122.820 -0.087 0.000 2.252 35 A HA 0.510 4.830 4.320 -0.000 0.000 0.309 35 A C 0.766 178.301 177.584 -0.083 0.000 1.285 35 A CA -0.480 51.494 52.037 -0.106 0.000 0.900 35 A CB 0.743 19.677 19.000 -0.110 0.000 1.157 35 A HN 0.065 nan 8.150 nan 0.000 0.536 36 D N 1.809 122.155 120.400 -0.091 0.000 2.097 36 D HA -0.048 4.592 4.640 -0.000 0.000 0.195 36 D C 0.976 177.240 176.300 -0.061 0.000 0.989 36 D CA 2.087 56.045 54.000 -0.069 0.000 0.827 36 D CB 0.002 40.759 40.800 -0.072 0.000 0.966 36 D HN 0.792 nan 8.370 nan 0.000 0.456 37 M N -1.817 117.737 119.600 -0.076 0.000 2.593 37 M HA 0.415 4.895 4.480 -0.000 0.000 0.290 37 M C -0.641 175.627 176.300 -0.054 0.000 1.244 37 M CA -0.724 54.544 55.300 -0.053 0.000 0.857 37 M CB 2.133 34.711 32.600 -0.038 0.000 1.738 37 M HN -0.406 nan 8.290 nan 0.000 0.461 38 T N 2.022 116.565 114.554 -0.019 0.000 2.933 38 T HA 0.284 4.633 4.350 -0.000 0.000 0.306 38 T C -0.259 174.458 174.700 0.028 0.000 1.045 38 T CA 0.013 62.116 62.100 0.006 0.000 1.143 38 T CB 0.081 68.964 68.868 0.026 0.000 1.003 38 T HN 0.443 nan 8.240 nan 0.000 0.540 39 V N 5.230 125.177 119.914 0.055 0.000 2.495 39 V HA 0.470 4.590 4.120 -0.000 0.000 0.298 39 V C -0.245 175.970 176.094 0.202 0.000 1.031 39 V CA -0.907 61.475 62.300 0.137 0.000 0.871 39 V CB 1.614 33.514 31.823 0.129 0.000 0.988 39 V HN 0.660 nan 8.190 nan 0.000 0.432 40 I N 6.062 126.788 120.570 0.259 0.000 2.509 40 I HA 0.513 4.683 4.170 -0.000 0.000 0.293 40 I C -2.524 173.777 176.117 0.307 0.000 1.020 40 I CA -2.972 58.475 61.300 0.246 0.000 1.088 40 I CB 2.291 40.442 38.000 0.253 0.000 1.267 40 I HN 0.385 nan 8.210 nan 0.000 0.430 41 P HA 0.240 nan 4.420 nan 0.000 0.271 41 P C 1.295 178.760 177.300 0.274 0.000 1.216 41 P CA -0.050 63.167 63.100 0.196 0.000 0.771 41 P CB 1.157 32.917 31.700 0.099 0.000 0.864 42 I N 3.113 123.839 120.570 0.259 0.000 2.248 42 I HA -0.331 3.839 4.170 -0.000 0.000 0.248 42 I C 1.891 178.205 176.117 0.328 0.000 1.107 42 I CA 1.686 63.185 61.300 0.332 0.000 1.373 42 I CB -0.230 37.843 38.000 0.121 0.000 1.055 42 I HN 0.376 nan 8.210 nan 0.000 0.418 43 A N 0.199 123.109 122.820 0.150 0.000 2.234 43 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 43 A C 2.087 179.685 177.584 0.024 0.000 1.167 43 A CA 1.106 53.192 52.037 0.082 0.000 0.698 43 A CB -0.773 18.246 19.000 0.033 0.000 0.779 43 A HN 0.565 nan 8.150 nan 0.000 0.475 44 L N -1.879 119.298 121.223 -0.076 0.000 2.446 44 L HA 0.126 4.466 4.340 -0.000 0.000 0.219 44 L C 0.147 176.801 176.870 -0.361 0.000 1.116 44 L CA 0.046 54.722 54.840 -0.273 0.000 0.844 44 L CB -0.287 41.528 42.059 -0.408 0.000 0.970 44 L HN 0.336 nan 8.230 nan 0.000 0.457 45 F N -0.143 119.822 119.950 0.026 0.000 2.380 45 F HA 0.231 4.758 4.527 -0.000 0.000 0.321 45 F C 1.179 176.989 175.800 0.018 0.000 1.103 45 F CA -0.858 57.154 58.000 0.020 0.000 1.067 45 F CB 0.867 39.878 39.000 0.019 0.000 1.265 45 F HN -0.175 nan 8.300 nan 0.000 0.517 46 S N -0.121 115.701 115.700 0.203 0.000 2.632 46 S HA 0.486 4.956 4.470 -0.000 0.000 0.271 46 S C -0.240 174.423 174.600 0.106 0.000 1.260 46 S CA -1.012 57.259 58.200 0.119 0.000 1.010 46 S CB 0.937 64.184 63.200 0.078 0.000 0.965 46 S HN 0.550 nan 8.310 nan 0.000 0.534 47 S N 1.916 117.657 115.700 0.068 0.000 2.587 47 S HA 0.155 4.625 4.470 -0.000 0.000 0.260 47 S C 0.220 174.840 174.600 0.033 0.000 1.353 47 S CA -0.513 57.714 58.200 0.045 0.000 0.995 47 S CB -0.350 62.868 63.200 0.030 0.000 0.912 47 S HN 0.857 nan 8.310 nan 0.000 0.568 48 N N 0.082 118.792 118.700 0.015 0.000 2.698 48 N HA -0.162 4.578 4.740 -0.000 0.000 0.258 48 N C -0.297 175.220 175.510 0.011 0.000 0.978 48 N CA 1.152 54.206 53.050 0.007 0.000 0.777 48 N CB -2.307 36.184 38.487 0.007 0.000 0.907 48 N HN 0.819 nan 8.380 nan 0.000 0.543 49 T N -2.234 112.326 114.554 0.010 0.000 2.867 49 T HA 0.532 4.882 4.350 -0.000 0.000 0.282 49 T C -2.234 172.443 174.700 -0.038 0.000 1.000 49 T CA -1.738 60.362 62.100 0.000 0.000 1.042 49 T CB 2.248 71.136 68.868 0.035 0.000 0.973 49 T HN -0.039 nan 8.240 nan 0.000 0.465 50 P HA 0.289 nan 4.420 nan 0.000 0.265 50 P C -1.001 176.250 177.300 -0.081 0.000 1.222 50 P CA -0.130 62.943 63.100 -0.046 0.000 0.767 50 P CB 0.180 31.864 31.700 -0.028 0.000 0.801 51 L N 3.269 124.433 121.223 -0.099 0.000 2.354 51 L HA 0.455 4.795 4.340 -0.000 0.000 0.269 51 L C 0.720 177.546 176.870 -0.072 0.000 1.005 51 L CA -1.061 53.704 54.840 -0.126 0.000 0.819 51 L CB 2.047 43.986 42.059 -0.200 0.000 1.311 51 L HN 0.151 nan 8.230 nan 0.000 0.423 52 K N 1.996 122.363 120.400 -0.055 0.000 2.218 52 K HA 0.263 4.583 4.320 -0.000 0.000 0.276 52 K C -0.524 176.068 176.600 -0.014 0.000 1.022 52 K CA -0.762 55.508 56.287 -0.027 0.000 0.946 52 K CB 0.576 33.066 32.500 -0.017 0.000 1.000 52 K HN 0.474 nan 8.250 nan 0.000 0.468 53 N N 1.537 120.234 118.700 -0.005 0.000 2.374 53 N HA -0.004 4.736 4.740 -0.000 0.000 0.241 53 N C -0.007 175.517 175.510 0.025 0.000 1.262 53 N CA 0.775 53.832 53.050 0.011 0.000 0.880 53 N CB 0.926 39.419 38.487 0.010 0.000 1.105 53 N HN 0.541 nan 8.380 nan 0.000 0.438 54 T N -0.764 113.819 114.554 0.047 0.000 2.893 54 T HA 0.302 4.652 4.350 -0.000 0.000 0.337 54 T C -1.457 173.290 174.700 0.078 0.000 1.587 54 T CA -0.686 61.446 62.100 0.053 0.000 1.066 54 T CB 0.574 69.474 68.868 0.053 0.000 1.414 54 T HN 0.345 nan 8.240 nan 0.000 0.488 55 S N 1.660 117.394 115.700 0.056 0.000 2.525 55 S HA 0.828 5.298 4.470 -0.000 0.000 0.290 55 S C -0.687 173.936 174.600 0.038 0.000 1.152 55 S CA -0.758 57.479 58.200 0.063 0.000 1.072 55 S CB 1.727 64.949 63.200 0.037 0.000 1.027 55 S HN 0.658 nan 8.310 nan 0.000 0.500 56 V N 2.973 122.915 119.914 0.046 0.000 2.789 56 V HA 0.391 4.511 4.120 -0.000 0.000 0.311 56 V C -0.784 175.285 176.094 -0.041 0.000 1.073 56 V CA -0.813 61.457 62.300 -0.050 0.000 0.921 56 V CB 2.015 33.734 31.823 -0.173 0.000 1.009 56 V HN 0.747 nan 8.190 nan 0.000 0.426 57 L N 4.167 125.344 121.223 -0.078 0.000 2.255 57 L HA 0.679 5.019 4.340 -0.000 0.000 0.289 57 L C 0.541 177.355 176.870 -0.094 0.000 1.046 57 L CA 0.520 55.321 54.840 -0.064 0.000 0.816 57 L CB 0.701 42.727 42.059 -0.056 0.000 1.197 57 L HN 0.856 nan 8.230 nan 0.000 0.427 58 G N 2.177 110.935 108.800 -0.071 0.000 2.932 58 G HA2 0.498 4.458 3.960 -0.000 0.000 0.283 58 G HA3 0.498 4.458 3.960 -0.000 0.000 0.283 58 G C 0.750 175.614 174.900 -0.060 0.000 1.336 58 G CA 0.149 45.197 45.100 -0.086 0.000 1.056 58 G HN 0.683 nan 8.290 nan 0.000 0.522 59 A N -0.791 121.993 122.820 -0.060 0.000 1.948 59 A HA 0.053 4.373 4.320 -0.000 0.000 0.220 59 A C 2.243 179.814 177.584 -0.021 0.000 1.177 59 A CA 2.372 54.385 52.037 -0.039 0.000 0.636 59 A CB -0.799 18.183 19.000 -0.031 0.000 0.815 59 A HN 1.322 nan 8.150 nan 0.000 0.449 60 G N -1.812 106.980 108.800 -0.015 0.000 3.262 60 G HA2 0.482 4.442 3.960 -0.000 0.000 0.228 60 G HA3 0.482 4.442 3.960 -0.000 0.000 0.228 60 G C 0.842 175.734 174.900 -0.014 0.000 1.197 60 G CA 0.619 45.714 45.100 -0.009 0.000 0.819 60 G HN 1.622 nan 8.290 nan 0.000 0.531 61 G N -0.522 108.267 108.800 -0.018 0.000 2.472 61 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.205 61 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.205 61 G C -0.394 174.499 174.900 -0.012 0.000 1.270 61 G CA -0.341 44.751 45.100 -0.014 0.000 0.974 61 G HN 0.559 nan 8.290 nan 0.000 0.542 62 Q N 0.028 119.827 119.800 -0.002 0.000 2.286 62 Q HA 0.556 4.896 4.340 -0.000 0.000 0.257 62 Q C -0.113 175.906 176.000 0.030 0.000 0.941 62 Q CA 0.424 56.234 55.803 0.011 0.000 0.912 62 Q CB 0.908 29.654 28.738 0.013 0.000 1.192 62 Q HN 0.798 nan 8.270 nan 0.000 0.410 63 T N 2.966 117.556 114.554 0.059 0.000 2.809 63 T HA 0.225 4.574 4.350 -0.000 0.000 0.284 63 T C 0.299 175.092 174.700 0.156 0.000 0.992 63 T CA -0.558 61.608 62.100 0.111 0.000 0.957 63 T CB 1.169 70.095 68.868 0.096 0.000 0.942 63 T HN 0.689 nan 8.240 nan 0.000 0.439 64 Q N 2.677 122.563 119.800 0.144 0.000 2.297 64 Q HA 0.078 4.418 4.340 -0.000 0.000 0.203 64 Q C 0.600 176.674 176.000 0.122 0.000 0.931 64 Q CA 0.966 56.837 55.803 0.114 0.000 0.885 64 Q CB 0.540 29.321 28.738 0.073 0.000 0.991 64 Q HN 0.776 nan 8.270 nan 0.000 0.498 65 D N -0.829 119.656 120.400 0.142 0.000 2.441 65 D HA 0.034 4.674 4.640 -0.000 0.000 0.210 65 D C 1.162 177.462 176.300 -0.001 0.000 1.102 65 D CA 0.072 54.106 54.000 0.058 0.000 0.840 65 D CB 0.223 41.021 40.800 -0.003 0.000 0.990 65 D HN 0.257 nan 8.370 nan 0.000 0.505 66 H N 0.011 119.066 119.070 -0.025 0.000 2.428 66 H HA 0.086 4.642 4.556 -0.000 0.000 0.296 66 H C 0.011 175.063 175.328 -0.460 0.000 1.062 66 H CA 0.905 56.816 56.048 -0.228 0.000 1.350 66 H CB 0.103 29.726 29.762 -0.232 0.000 1.403 66 H HN 0.019 nan 8.280 nan 0.000 0.533 67 F N 0.655 120.692 119.950 0.145 0.000 2.507 67 F HA 0.373 4.900 4.527 -0.000 0.000 0.325 67 F C 0.184 176.003 175.800 0.032 0.000 1.116 67 F CA -1.106 56.947 58.000 0.088 0.000 0.930 67 F CB 1.471 40.522 39.000 0.086 0.000 1.146 67 F HN -0.277 nan 8.300 nan 0.000 0.447 68 K N 2.235 122.722 120.400 0.146 0.000 2.245 68 K HA 0.670 4.990 4.320 -0.000 0.000 0.234 68 K C -1.244 175.392 176.600 0.060 0.000 1.021 68 K CA -0.999 55.320 56.287 0.053 0.000 0.898 68 K CB 2.349 34.821 32.500 -0.047 0.000 1.163 68 K HN 0.578 nan 8.250 nan 0.000 0.459 69 L N 0.144 121.371 121.223 0.007 0.000 2.342 69 L HA 0.388 4.728 4.340 -0.000 0.000 0.271 69 L C -0.215 176.622 176.870 -0.054 0.000 1.008 69 L CA -0.242 54.597 54.840 -0.001 0.000 0.818 69 L CB 1.872 43.938 42.059 0.010 0.000 1.296 69 L HN 0.780 nan 8.230 nan 0.000 0.427 70 T N -0.029 114.500 114.554 -0.043 0.000 2.904 70 T HA 0.263 4.613 4.350 -0.000 0.000 0.290 70 T C 0.918 175.602 174.700 -0.026 0.000 1.018 70 T CA -0.270 61.789 62.100 -0.068 0.000 1.075 70 T CB 1.188 70.072 68.868 0.027 0.000 0.986 70 T HN 0.623 nan 8.240 nan 0.000 0.523 71 S N 1.274 116.958 115.700 -0.028 0.000 2.395 71 S HA 0.167 4.637 4.470 -0.000 0.000 0.225 71 S C 0.783 175.393 174.600 0.017 0.000 1.027 71 S CA 0.305 58.502 58.200 -0.005 0.000 0.965 71 S CB -0.443 62.752 63.200 -0.009 0.000 0.812 71 S HN 0.573 nan 8.310 nan 0.000 0.482 72 L N 1.182 122.428 121.223 0.039 0.000 2.332 72 L HA 0.507 4.847 4.340 -0.000 0.000 0.269 72 L C -2.707 174.201 176.870 0.063 0.000 1.016 72 L CA -2.822 52.047 54.840 0.048 0.000 0.809 72 L CB 0.426 42.519 42.059 0.056 0.000 1.280 72 L HN -0.155 nan 8.230 nan 0.000 0.447 73 P HA 0.117 nan 4.420 nan 0.000 0.270 73 P C -1.005 176.336 177.300 0.068 0.000 1.223 73 P CA -0.195 62.936 63.100 0.052 0.000 0.785 73 P CB 0.776 32.497 31.700 0.035 0.000 0.923 74 V N 3.051 123.006 119.914 0.068 0.000 2.540 74 V HA 0.349 4.469 4.120 -0.000 0.000 0.302 74 V C -0.043 176.073 176.094 0.037 0.000 1.035 74 V CA -0.592 61.748 62.300 0.066 0.000 0.873 74 V CB 1.381 33.263 31.823 0.099 0.000 0.992 74 V HN 0.311 nan 8.190 nan 0.000 0.428 75 L N 5.716 126.951 121.223 0.021 0.000 2.331 75 L HA 0.685 5.025 4.340 -0.000 0.000 0.275 75 L C -0.712 176.161 176.870 0.005 0.000 1.022 75 L CA -0.679 54.169 54.840 0.013 0.000 0.812 75 L CB 2.032 44.097 42.059 0.009 0.000 1.257 75 L HN 0.452 nan 8.230 nan 0.000 0.435 76 I N 2.201 122.774 120.570 0.005 0.000 2.529 76 I HA 0.324 4.494 4.170 -0.000 0.000 0.284 76 I C -0.508 175.608 176.117 -0.001 0.000 1.088 76 I CA -0.386 60.914 61.300 0.000 0.000 1.062 76 I CB 2.254 40.257 38.000 0.005 0.000 1.218 76 I HN 0.580 nan 8.210 nan 0.000 0.442 77 R N 6.115 126.611 120.500 -0.007 0.000 2.312 77 R HA 0.701 5.041 4.340 -0.000 0.000 0.311 77 R C -0.911 175.375 176.300 -0.024 0.000 1.004 77 R CA -0.493 55.602 56.100 -0.009 0.000 0.902 77 R CB 1.511 31.808 30.300 -0.005 0.000 1.073 77 R HN 0.479 nan 8.270 nan 0.000 0.457 78 L N 3.655 124.863 121.223 -0.024 0.000 2.332 78 L HA 0.502 4.842 4.340 -0.000 0.000 0.269 78 L C -2.062 174.750 176.870 -0.096 0.000 1.016 78 L CA -2.655 52.156 54.840 -0.048 0.000 0.809 78 L CB 1.591 43.634 42.059 -0.025 0.000 1.280 78 L HN 0.320 nan 8.230 nan 0.000 0.447 79 P HA -0.010 nan 4.420 nan 0.000 0.257 79 P C -0.879 176.232 177.300 -0.315 0.000 1.189 79 P CA 0.464 63.304 63.100 -0.433 0.000 0.780 79 P CB -0.188 31.175 31.700 -0.562 0.000 0.772 80 F N 1.416 121.368 119.950 0.004 0.000 2.585 80 F HA -0.157 4.370 4.527 -0.000 0.000 0.282 80 F C 0.266 176.068 175.800 0.003 0.000 0.734 80 F CA 0.183 58.185 58.000 0.003 0.000 1.675 80 F CB -1.604 37.398 39.000 0.003 0.000 1.929 80 F HN 0.308 nan 8.300 nan 0.000 0.375 81 R N -0.192 120.387 120.500 0.132 0.000 2.561 81 R HA 0.688 5.028 4.340 -0.000 0.000 0.297 81 R C 1.040 177.375 176.300 0.058 0.000 0.969 81 R CA 0.133 56.282 56.100 0.081 0.000 0.879 81 R CB 1.213 31.542 30.300 0.049 0.000 1.178 81 R HN 0.151 nan 8.270 nan 0.000 0.445 82 T N -1.782 112.803 114.554 0.051 0.000 2.755 82 T HA -0.028 4.322 4.350 -0.000 0.000 0.251 82 T C 0.707 175.424 174.700 0.027 0.000 1.044 82 T CA 0.623 62.746 62.100 0.039 0.000 1.154 82 T CB -0.346 68.544 68.868 0.036 0.000 0.866 82 T HN 0.514 nan 8.240 nan 0.000 0.416 83 T N 4.152 118.721 114.554 0.025 0.000 2.829 83 T HA 0.331 4.681 4.350 -0.000 0.000 0.293 83 T C -2.337 172.373 174.700 0.016 0.000 0.970 83 T CA -1.068 61.043 62.100 0.019 0.000 1.168 83 T CB 0.199 69.079 68.868 0.019 0.000 0.911 83 T HN 0.229 nan 8.240 nan 0.000 0.535 84 P HA 0.291 nan 4.420 nan 0.000 0.271 84 P C -0.209 177.098 177.300 0.011 0.000 1.244 84 P CA -0.582 62.525 63.100 0.011 0.000 0.793 84 P CB 0.472 32.178 31.700 0.010 0.000 0.984 85 I N 0.133 120.709 120.570 0.010 0.000 2.353 85 I HA 0.205 4.375 4.170 -0.000 0.000 0.293 85 I C -0.476 175.649 176.117 0.013 0.000 0.992 85 I CA -0.588 60.719 61.300 0.011 0.000 1.268 85 I CB 1.307 39.314 38.000 0.010 0.000 1.387 85 I HN -0.068 nan 8.210 nan 0.000 0.478 86 V N 7.583 127.505 119.914 0.014 0.000 2.384 86 V HA 0.423 4.543 4.120 -0.000 0.000 0.287 86 V C -0.147 175.958 176.094 0.019 0.000 1.020 86 V CA -0.586 61.724 62.300 0.017 0.000 0.850 86 V CB 1.442 33.274 31.823 0.015 0.000 0.987 86 V HN 0.450 nan 8.190 nan 0.000 0.436 87 L N 3.807 125.045 121.223 0.025 0.000 2.305 87 L HA 0.378 4.718 4.340 -0.000 0.000 0.284 87 L C 1.398 178.286 176.870 0.030 0.000 1.013 87 L CA -0.219 54.637 54.840 0.027 0.000 0.819 87 L CB 1.920 43.999 42.059 0.034 0.000 1.227 87 L HN 0.619 nan 8.230 nan 0.000 0.417 88 T N 0.399 114.967 114.554 0.023 0.000 2.833 88 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 88 T C 0.681 175.398 174.700 0.028 0.000 1.054 88 T CA 1.213 63.326 62.100 0.022 0.000 1.135 88 T CB 0.032 68.909 68.868 0.015 0.000 0.869 88 T HN 0.517 nan 8.240 nan 0.000 0.466 89 S N -1.414 114.304 115.700 0.030 0.000 2.547 89 S HA 0.594 5.064 4.470 -0.000 0.000 0.270 89 S C -1.158 173.468 174.600 0.043 0.000 1.150 89 S CA -0.811 57.410 58.200 0.035 0.000 0.850 89 S CB 1.172 64.385 63.200 0.021 0.000 1.118 89 S HN 0.556 nan 8.310 nan 0.000 0.461 90 C N 2.296 121.633 119.300 0.061 0.000 3.314 90 C HA 0.742 5.202 4.460 -0.000 0.000 0.344 90 C C -1.301 173.739 174.990 0.084 0.000 1.461 90 C CA -1.051 58.006 59.018 0.066 0.000 1.249 90 C CB -0.431 27.357 27.740 0.079 0.000 1.632 90 C HN 0.860 nan 8.230 nan 0.000 0.452 91 L N 1.159 122.434 121.223 0.088 0.000 2.421 91 L HA 0.729 5.069 4.340 -0.000 0.000 0.263 91 L C -0.428 176.585 176.870 0.239 0.000 1.122 91 L CA -0.500 54.417 54.840 0.128 0.000 0.804 91 L CB 1.482 43.560 42.059 0.033 0.000 1.150 91 L HN 0.642 nan 8.230 nan 0.000 0.457 92 V N 0.584 120.676 119.914 0.296 0.000 2.482 92 V HA 0.189 4.309 4.120 -0.000 0.000 0.295 92 V C -0.765 175.507 176.094 0.296 0.000 1.026 92 V CA -0.701 61.764 62.300 0.274 0.000 0.856 92 V CB 1.694 33.513 31.823 -0.007 0.000 1.001 92 V HN 0.605 nan 8.190 nan 0.000 0.424 93 D N 3.242 123.815 120.400 0.289 0.000 2.317 93 D HA 0.224 4.864 4.640 -0.000 0.000 0.252 93 D C 1.338 177.610 176.300 -0.046 0.000 1.174 93 D CA 0.231 54.250 54.000 0.031 0.000 0.866 93 D CB 1.863 42.809 40.800 0.244 0.000 1.127 93 D HN 0.712 nan 8.370 nan 0.000 0.467 94 T N 0.662 115.103 114.554 -0.188 0.000 3.100 94 T HA 0.053 4.403 4.350 -0.000 0.000 0.253 94 T C 1.145 175.772 174.700 -0.121 0.000 1.118 94 T CA 0.306 62.329 62.100 -0.128 0.000 1.058 94 T CB 0.084 68.850 68.868 -0.170 0.000 0.953 94 T HN 0.268 nan 8.240 nan 0.000 0.515 95 K N 1.212 121.531 120.400 -0.134 0.000 2.374 95 K HA 0.183 4.503 4.320 -0.000 0.000 0.196 95 K C 0.071 176.615 176.600 -0.093 0.000 1.023 95 K CA -0.256 55.967 56.287 -0.107 0.000 1.103 95 K CB 0.117 32.566 32.500 -0.087 0.000 0.848 95 K HN 0.167 nan 8.250 nan 0.000 0.528 96 N N 1.653 120.316 118.700 -0.061 0.000 2.735 96 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 96 N C -0.199 175.242 175.510 -0.114 0.000 1.083 96 N CA 0.698 53.721 53.050 -0.045 0.000 0.703 96 N CB -1.564 36.901 38.487 -0.036 0.000 1.005 96 N HN 0.473 nan 8.380 nan 0.000 0.550 97 N N -1.644 116.933 118.700 -0.205 0.000 2.294 97 N HA 0.158 4.898 4.740 -0.000 0.000 0.186 97 N C -0.396 174.765 175.510 -0.582 0.000 1.107 97 N CA 0.252 52.994 53.050 -0.513 0.000 0.884 97 N CB 0.350 38.321 38.487 -0.860 0.000 1.030 97 N HN 0.285 nan 8.380 nan 0.000 0.482 98 W N 0.330 121.686 121.300 0.094 0.000 2.998 98 W HA 0.693 5.353 4.660 -0.000 0.000 0.335 98 W C -1.333 175.251 176.519 0.108 0.000 1.110 98 W CA -0.961 56.455 57.345 0.117 0.000 1.230 98 W CB 1.774 31.352 29.460 0.197 0.000 1.405 98 W HN -0.305 nan 8.180 nan 0.000 0.493 99 A N 4.215 127.270 122.820 0.393 0.000 2.499 99 A HA 0.794 5.114 4.320 -0.000 0.000 0.280 99 A C -1.445 176.249 177.584 0.184 0.000 1.135 99 A CA -0.467 51.708 52.037 0.230 0.000 0.744 99 A CB 0.334 19.421 19.000 0.143 0.000 1.213 99 A HN 0.598 nan 8.150 nan 0.000 0.434 100 I N 3.657 124.308 120.570 0.136 0.000 2.478 100 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 100 I C -0.546 175.591 176.117 0.033 0.000 1.042 100 I CA -0.391 60.946 61.300 0.061 0.000 1.067 100 I CB 1.882 39.877 38.000 -0.008 0.000 1.233 100 I HN 0.462 nan 8.210 nan 0.000 0.431 101 I N 5.705 126.288 120.570 0.021 0.000 2.308 101 I HA 0.322 4.492 4.170 -0.000 0.000 0.293 101 I C 0.906 177.018 176.117 -0.008 0.000 1.078 101 I CA 0.335 61.641 61.300 0.009 0.000 1.292 101 I CB 0.361 38.367 38.000 0.010 0.000 1.423 101 I HN 0.671 nan 8.210 nan 0.000 0.493 102 G N 5.898 114.688 108.800 -0.016 0.000 2.753 102 G HA2 0.393 4.353 3.960 -0.000 0.000 0.285 102 G HA3 0.393 4.353 3.960 -0.000 0.000 0.285 102 G C 0.863 175.750 174.900 -0.022 0.000 1.344 102 G CA -0.539 44.542 45.100 -0.031 0.000 1.050 102 G HN 0.544 nan 8.290 nan 0.000 0.532 103 R N -0.246 120.238 120.500 -0.027 0.000 2.152 103 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 103 R C 2.194 178.487 176.300 -0.012 0.000 1.117 103 R CA 1.647 57.736 56.100 -0.018 0.000 0.981 103 R CB -0.196 30.091 30.300 -0.021 0.000 0.870 103 R HN 0.713 nan 8.270 nan 0.000 0.451 104 D N 1.152 121.544 120.400 -0.013 0.000 2.106 104 D HA -0.221 4.419 4.640 -0.000 0.000 0.191 104 D C 1.742 178.042 176.300 -0.000 0.000 0.997 104 D CA 1.778 55.775 54.000 -0.005 0.000 0.834 104 D CB -0.564 40.234 40.800 -0.003 0.000 0.956 104 D HN 0.181 nan 8.370 nan 0.000 0.448 105 A N -0.028 122.792 122.820 0.001 0.000 1.877 105 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 105 A C 2.256 179.842 177.584 0.003 0.000 1.186 105 A CA 1.311 53.350 52.037 0.004 0.000 0.620 105 A CB -0.692 18.312 19.000 0.006 0.000 0.822 105 A HN 0.222 nan 8.150 nan 0.000 0.443 106 L N -0.057 121.166 121.223 0.001 0.000 2.093 106 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 106 L C 2.585 179.457 176.870 0.004 0.000 1.085 106 L CA 2.049 56.891 54.840 0.003 0.000 0.755 106 L CB -1.292 40.768 42.059 0.001 0.000 0.904 106 L HN 0.650 nan 8.230 nan 0.000 0.435 107 Q N -0.292 119.509 119.800 0.002 0.000 2.096 107 Q HA -0.290 4.050 4.340 -0.000 0.000 0.208 107 Q C 2.034 178.037 176.000 0.005 0.000 0.993 107 Q CA 2.156 57.961 55.803 0.003 0.000 0.862 107 Q CB -0.057 28.682 28.738 0.001 0.000 0.915 107 Q HN 0.577 nan 8.270 nan 0.000 0.416 108 Q N -1.075 118.729 119.800 0.005 0.000 2.369 108 Q HA -0.085 4.255 4.340 -0.000 0.000 0.206 108 Q C 1.899 177.904 176.000 0.009 0.000 0.963 108 Q CA 1.015 56.822 55.803 0.007 0.000 0.894 108 Q CB 0.210 28.953 28.738 0.008 0.000 0.965 108 Q HN 0.484 nan 8.270 nan 0.000 0.475 109 C N 0.037 119.342 119.300 0.009 0.000 2.626 109 C HA 0.098 4.558 4.460 -0.000 0.000 0.266 109 C C 0.530 175.527 174.990 0.011 0.000 1.317 109 C CA -0.395 58.630 59.018 0.011 0.000 1.716 109 C CB -0.744 27.003 27.740 0.012 0.000 1.819 109 C HN 0.538 nan 8.230 nan 0.000 0.578 110 Q N 0.020 119.826 119.800 0.009 0.000 2.475 110 Q HA -0.160 4.180 4.340 -0.000 0.000 0.280 110 Q C 0.638 176.644 176.000 0.010 0.000 1.234 110 Q CA 0.385 56.193 55.803 0.008 0.000 0.873 110 Q CB -1.499 27.244 28.738 0.007 0.000 1.256 110 Q HN 0.852 nan 8.270 nan 0.000 0.475 111 G N -0.134 108.673 108.800 0.011 0.000 2.544 111 G HA2 0.443 4.403 3.960 -0.000 0.000 0.242 111 G HA3 0.443 4.403 3.960 -0.000 0.000 0.242 111 G C 0.032 174.943 174.900 0.018 0.000 1.247 111 G CA 0.163 45.271 45.100 0.014 0.000 0.840 111 G HN 0.593 nan 8.290 nan 0.000 0.578 112 V N 0.149 120.079 119.914 0.026 0.000 3.007 112 V HA 0.709 4.829 4.120 -0.000 0.000 0.311 112 V C -0.142 175.985 176.094 0.056 0.000 1.120 112 V CA -1.346 60.977 62.300 0.038 0.000 0.980 112 V CB 1.603 33.452 31.823 0.044 0.000 1.033 112 V HN 0.638 nan 8.190 nan 0.000 0.429 113 L N 3.021 124.278 121.223 0.058 0.000 2.395 113 L HA 0.523 4.863 4.340 -0.000 0.000 0.269 113 L C -0.877 176.078 176.870 0.142 0.000 1.133 113 L CA -0.436 54.447 54.840 0.071 0.000 0.812 113 L CB 1.206 43.284 42.059 0.031 0.000 1.125 113 L HN 0.859 nan 8.230 nan 0.000 0.452 114 Y N 3.248 123.547 120.300 -0.002 0.000 2.361 114 Y HA 0.505 5.055 4.550 -0.000 0.000 0.337 114 Y C -1.191 174.708 175.900 -0.001 0.000 0.965 114 Y CA -1.027 57.073 58.100 -0.001 0.000 1.091 114 Y CB 1.213 39.673 38.460 0.001 0.000 1.182 114 Y HN 0.306 nan 8.280 nan 0.000 0.450 115 L N 9.244 130.112 121.223 -0.591 0.000 2.283 115 L HA 0.425 4.765 4.340 -0.000 0.000 0.281 115 L C -1.765 174.585 176.870 -0.866 0.000 1.033 115 L CA -1.826 52.674 54.840 -0.568 0.000 0.848 115 L CB 0.687 42.588 42.059 -0.265 0.000 1.226 115 L HN 0.609 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 62.757 63.100 -0.572 0.000 0.800 116 P CB 0.000 31.607 31.700 -0.156 0.000 0.726