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 3lit_1_B DATA FIRST_RESID 1 DATA SEQUENCE PVIPLDPARR PVIKAQVDTQ TSHPKTIEAL LDTGADMTVI PIALFSSNTP DATA SEQUENCE LKNTSVLGAG GQTQDHFKLT SLPVLIRLPF RTTPIVLTSC LVDTKNNWAI DATA SEQUENCE IGRDALQQCQ GVLYLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.185 177.300 -0.192 0.000 1.155 1 P CA 0.000 62.948 63.100 -0.253 0.000 0.800 1 P CB 0.000 31.589 31.700 -0.186 0.000 0.726 2 V N 1.075 120.924 119.914 -0.109 0.000 2.350 2 V HA 0.351 4.470 4.120 -0.002 0.000 0.276 2 V C 0.371 176.441 176.094 -0.040 0.000 1.028 2 V CA -0.359 61.901 62.300 -0.066 0.000 0.860 2 V CB 0.848 32.647 31.823 -0.041 0.000 0.990 2 V HN 0.332 nan 8.190 nan 0.000 0.453 3 I N 8.583 129.136 120.570 -0.028 0.000 2.312 3 I HA 0.373 4.542 4.170 -0.002 0.000 0.290 3 I C -1.616 174.502 176.117 0.001 0.000 1.008 3 I CA -1.432 59.861 61.300 -0.010 0.000 1.226 3 I CB 1.530 39.527 38.000 -0.004 0.000 1.371 3 I HN 0.514 nan 8.210 nan 0.000 0.468 4 P HA 0.350 nan 4.420 nan 0.000 0.276 4 P C -1.100 176.200 177.300 0.001 0.000 1.244 4 P CA -0.420 62.683 63.100 0.005 0.000 0.801 4 P CB 1.123 32.825 31.700 0.003 0.000 1.006 5 L N 1.621 122.843 121.223 -0.001 0.000 2.325 5 L HA 0.482 4.821 4.340 -0.002 0.000 0.281 5 L C 0.001 176.866 176.870 -0.008 0.000 1.004 5 L CA -0.305 54.532 54.840 -0.006 0.000 0.823 5 L CB 1.559 43.614 42.059 -0.007 0.000 1.236 5 L HN 0.350 nan 8.230 nan 0.000 0.415 6 D N 4.574 124.968 120.400 -0.009 0.000 2.855 6 D HA 0.262 4.901 4.640 -0.002 0.000 0.241 6 D C -1.957 174.336 176.300 -0.013 0.000 1.277 6 D CA -1.332 52.662 54.000 -0.010 0.000 0.918 6 D CB 3.116 43.912 40.800 -0.008 0.000 1.462 6 D HN 0.182 nan 8.370 nan 0.000 0.559 7 P HA -0.037 nan 4.420 nan 0.000 0.222 7 P C 0.869 178.160 177.300 -0.015 0.000 1.147 7 P CA 0.456 63.547 63.100 -0.015 0.000 0.790 7 P CB 0.344 32.036 31.700 -0.013 0.000 0.780 8 A N -0.794 122.018 122.820 -0.012 0.000 2.169 8 A HA 0.046 4.364 4.320 -0.002 0.000 0.212 8 A C 1.391 178.968 177.584 -0.012 0.000 1.153 8 A CA 0.149 52.179 52.037 -0.011 0.000 0.756 8 A CB -0.390 18.605 19.000 -0.008 0.000 0.813 8 A HN 0.048 nan 8.150 nan 0.000 0.471 9 R N 0.463 120.954 120.500 -0.014 0.000 2.507 9 R HA 0.288 4.627 4.340 -0.002 0.000 0.298 9 R C -1.074 175.215 176.300 -0.018 0.000 1.087 9 R CA -0.586 55.506 56.100 -0.013 0.000 0.917 9 R CB 0.771 31.066 30.300 -0.008 0.000 1.173 9 R HN 0.330 nan 8.270 nan 0.000 0.472 10 R N 3.873 124.358 120.500 -0.025 0.000 2.502 10 R HA 0.039 4.378 4.340 -0.002 0.000 0.292 10 R C -1.903 174.385 176.300 -0.019 0.000 0.998 10 R CA -0.857 55.224 56.100 -0.032 0.000 1.056 10 R CB 0.299 30.571 30.300 -0.047 0.000 0.939 10 R HN 0.346 nan 8.270 nan 0.000 0.411 11 P HA 0.027 nan 4.420 nan 0.000 0.274 11 P C -0.571 176.730 177.300 0.002 0.000 1.291 11 P CA -0.094 63.005 63.100 -0.002 0.000 0.815 11 P CB 0.692 32.392 31.700 0.001 0.000 0.897 12 V N 2.383 122.302 119.914 0.008 0.000 2.919 12 V HA 0.721 4.840 4.120 -0.002 0.000 0.316 12 V C -0.328 175.784 176.094 0.031 0.000 1.077 12 V CA -1.200 61.107 62.300 0.012 0.000 0.977 12 V CB 2.516 34.340 31.823 0.002 0.000 1.039 12 V HN 0.419 nan 8.190 nan 0.000 0.441 13 I N 1.105 121.696 120.570 0.034 0.000 2.802 13 I HA 0.539 4.708 4.170 -0.002 0.000 0.298 13 I C -0.910 175.221 176.117 0.023 0.000 1.176 13 I CA -0.855 60.473 61.300 0.047 0.000 1.025 13 I CB 2.345 40.395 38.000 0.083 0.000 1.243 13 I HN 0.649 nan 8.210 nan 0.000 0.424 14 K N 5.123 125.532 120.400 0.015 0.000 2.234 14 K HA 0.682 5.001 4.320 -0.002 0.000 0.282 14 K C -0.880 175.701 176.600 -0.031 0.000 1.039 14 K CA -0.365 55.920 56.287 -0.004 0.000 0.928 14 K CB 1.462 33.960 32.500 -0.003 0.000 1.039 14 K HN 0.600 nan 8.250 nan 0.000 0.470 15 A N 2.925 125.725 122.820 -0.033 0.000 2.408 15 A HA 0.254 4.573 4.320 -0.002 0.000 0.295 15 A C -0.822 176.732 177.584 -0.051 0.000 1.040 15 A CA -0.691 51.314 52.037 -0.053 0.000 0.707 15 A CB 1.181 20.158 19.000 -0.039 0.000 1.235 15 A HN 0.667 nan 8.150 nan 0.000 0.418 16 Q N 2.222 121.984 119.800 -0.064 0.000 2.314 16 Q HA 0.528 4.867 4.340 -0.002 0.000 0.257 16 Q C -1.361 174.597 176.000 -0.069 0.000 0.975 16 Q CA -0.145 55.620 55.803 -0.063 0.000 0.933 16 Q CB 0.845 29.547 28.738 -0.059 0.000 1.195 16 Q HN 0.543 nan 8.270 nan 0.000 0.426 17 V N 4.113 123.979 119.914 -0.080 0.000 2.448 17 V HA 0.246 4.365 4.120 -0.002 0.000 0.295 17 V C -0.658 175.361 176.094 -0.124 0.000 1.025 17 V CA -0.750 61.499 62.300 -0.086 0.000 0.859 17 V CB 1.798 33.577 31.823 -0.073 0.000 0.988 17 V HN 0.740 nan 8.190 nan 0.000 0.431 18 D N 2.652 122.986 120.400 -0.109 0.000 2.440 18 D HA 0.296 4.935 4.640 -0.002 0.000 0.239 18 D C 1.134 177.354 176.300 -0.134 0.000 1.084 18 D CA -0.074 53.850 54.000 -0.126 0.000 0.843 18 D CB 2.056 42.807 40.800 -0.082 0.000 1.097 18 D HN 0.664 nan 8.370 nan 0.000 0.531 19 T N 0.551 114.969 114.554 -0.226 0.000 3.055 19 T HA -0.079 4.270 4.350 -0.002 0.000 0.265 19 T C 0.854 175.478 174.700 -0.126 0.000 1.111 19 T CA 0.516 62.455 62.100 -0.270 0.000 1.118 19 T CB -0.212 68.202 68.868 -0.756 0.000 0.909 19 T HN 0.616 nan 8.240 nan 0.000 0.501 20 Q N -0.011 119.728 119.800 -0.101 0.000 2.465 20 Q HA -0.197 4.142 4.340 -0.002 0.000 0.248 20 Q C 0.967 176.952 176.000 -0.025 0.000 0.819 20 Q CA 1.316 57.094 55.803 -0.042 0.000 1.219 20 Q CB -2.754 25.979 28.738 -0.008 0.000 1.472 20 Q HN 0.876 nan 8.270 nan 0.000 0.630 21 T N -4.344 110.173 114.554 -0.061 0.000 2.959 21 T HA 0.323 4.672 4.350 -0.002 0.000 0.254 21 T C 0.667 175.350 174.700 -0.027 0.000 1.003 21 T CA 0.603 62.695 62.100 -0.014 0.000 0.950 21 T CB 0.823 69.721 68.868 0.050 0.000 1.090 21 T HN 0.405 nan 8.240 nan 0.000 0.503 22 S N 0.996 116.654 115.700 -0.070 0.000 3.070 22 S HA 0.394 4.863 4.470 -0.002 0.000 0.320 22 S C -0.758 173.832 174.600 -0.017 0.000 1.215 22 S CA -0.832 57.357 58.200 -0.018 0.000 0.956 22 S CB 0.545 63.739 63.200 -0.011 0.000 1.337 22 S HN 0.626 nan 8.310 nan 0.000 0.639 23 H N 0.758 119.794 119.070 -0.057 0.000 2.607 23 H HA 0.549 5.104 4.556 -0.002 0.000 0.367 23 H C -3.038 172.251 175.328 -0.065 0.000 1.181 23 H CA -1.412 54.605 56.048 -0.051 0.000 1.402 23 H CB -0.573 29.167 29.762 -0.036 0.000 1.474 23 H HN 0.312 nan 8.280 nan 0.000 0.596 24 P HA 0.168 nan 4.420 nan 0.000 0.268 24 P C -0.622 176.505 177.300 -0.288 0.000 1.204 24 P CA 0.252 63.237 63.100 -0.192 0.000 0.768 24 P CB 0.555 32.218 31.700 -0.063 0.000 0.842 25 K N 1.172 121.414 120.400 -0.264 0.000 2.385 25 K HA 0.518 4.837 4.320 -0.002 0.000 0.248 25 K C -0.454 176.084 176.600 -0.104 0.000 0.955 25 K CA -0.643 55.520 56.287 -0.207 0.000 0.816 25 K CB 1.634 33.986 32.500 -0.247 0.000 1.250 25 K HN 0.218 nan 8.250 nan 0.000 0.434 26 T N 2.960 117.479 114.554 -0.057 0.000 2.771 26 T HA 0.452 4.801 4.350 -0.002 0.000 0.291 26 T C -0.098 174.588 174.700 -0.023 0.000 0.954 26 T CA -0.526 61.553 62.100 -0.034 0.000 1.045 26 T CB -0.034 68.824 68.868 -0.016 0.000 0.917 26 T HN 0.464 nan 8.240 nan 0.000 0.484 27 I N 0.046 120.606 120.570 -0.017 0.000 3.067 27 I HA 0.697 4.866 4.170 -0.002 0.000 0.312 27 I C -0.393 175.728 176.117 0.007 0.000 1.073 27 I CA -1.157 60.144 61.300 0.002 0.000 1.016 27 I CB 2.226 40.234 38.000 0.013 0.000 1.227 27 I HN 0.388 nan 8.210 nan 0.000 0.456 28 E N 2.668 122.879 120.200 0.018 0.000 2.092 28 E HA 0.637 4.986 4.350 -0.002 0.000 0.271 28 E C -1.280 175.333 176.600 0.021 0.000 0.919 28 E CA -0.710 55.700 56.400 0.017 0.000 0.760 28 E CB 1.580 31.289 29.700 0.015 0.000 1.106 28 E HN 0.842 nan 8.360 nan 0.000 0.408 29 A N 4.357 127.189 122.820 0.020 0.000 2.340 29 A HA 0.466 4.785 4.320 -0.002 0.000 0.331 29 A C -0.925 176.665 177.584 0.010 0.000 1.140 29 A CA -0.792 51.258 52.037 0.023 0.000 0.801 29 A CB 1.071 20.090 19.000 0.032 0.000 1.234 29 A HN 0.659 nan 8.150 nan 0.000 0.469 30 L N 2.221 123.440 121.223 -0.006 0.000 2.319 30 L HA 0.377 4.716 4.340 -0.002 0.000 0.280 30 L C -0.841 176.028 176.870 -0.002 0.000 1.099 30 L CA -0.267 54.560 54.840 -0.022 0.000 0.828 30 L CB 0.403 42.420 42.059 -0.069 0.000 1.150 30 L HN 0.497 nan 8.230 nan 0.000 0.442 31 L N 5.284 126.510 121.223 0.006 0.000 2.283 31 L HA 0.335 4.674 4.340 -0.002 0.000 0.287 31 L C -0.410 176.463 176.870 0.006 0.000 1.073 31 L CA 0.264 55.115 54.840 0.018 0.000 0.822 31 L CB 0.299 42.377 42.059 0.032 0.000 1.186 31 L HN 0.628 nan 8.230 nan 0.000 0.436 32 D N 1.379 121.784 120.400 0.007 0.000 2.389 32 D HA 0.150 4.789 4.640 -0.002 0.000 0.256 32 D C 1.168 177.470 176.300 0.003 0.000 1.239 32 D CA -0.168 53.830 54.000 -0.002 0.000 0.925 32 D CB 1.239 42.034 40.800 -0.009 0.000 1.145 32 D HN 0.602 nan 8.370 nan 0.000 0.542 33 T N -0.355 114.201 114.554 0.002 0.000 3.035 33 T HA 0.032 4.381 4.350 -0.002 0.000 0.268 33 T C 1.716 176.416 174.700 0.000 0.000 1.109 33 T CA 0.698 62.800 62.100 0.004 0.000 1.119 33 T CB 0.064 68.935 68.868 0.005 0.000 0.900 33 T HN 0.291 nan 8.240 nan 0.000 0.503 34 G N 0.702 109.500 108.800 -0.004 0.000 2.920 34 G HA2 0.462 4.421 3.960 -0.002 0.000 0.208 34 G HA3 0.462 4.421 3.960 -0.002 0.000 0.208 34 G C 0.495 175.391 174.900 -0.007 0.000 1.159 34 G CA 0.008 45.105 45.100 -0.005 0.000 0.784 34 G HN 0.803 nan 8.290 nan 0.000 0.535 35 A N 0.618 123.435 122.820 -0.005 0.000 2.260 35 A HA 0.492 4.811 4.320 -0.002 0.000 0.312 35 A C 0.794 178.372 177.584 -0.010 0.000 1.321 35 A CA -0.444 51.587 52.037 -0.009 0.000 0.928 35 A CB 0.609 19.608 19.000 -0.001 0.000 1.158 35 A HN 0.063 nan 8.150 nan 0.000 0.542 36 D N 1.490 121.879 120.400 -0.019 0.000 2.123 36 D HA -0.078 4.561 4.640 -0.002 0.000 0.196 36 D C 0.653 176.945 176.300 -0.013 0.000 0.992 36 D CA 1.713 55.703 54.000 -0.016 0.000 0.833 36 D CB 0.056 40.841 40.800 -0.024 0.000 0.954 36 D HN 0.650 nan 8.370 nan 0.000 0.455 37 M N -0.540 119.047 119.600 -0.021 0.000 2.572 37 M HA 0.220 4.699 4.480 -0.002 0.000 0.299 37 M C -0.880 175.420 176.300 0.000 0.000 1.205 37 M CA -0.444 54.849 55.300 -0.012 0.000 0.876 37 M CB 2.365 34.951 32.600 -0.023 0.000 1.728 37 M HN -0.304 nan 8.290 nan 0.000 0.458 38 T N 2.245 116.812 114.554 0.021 0.000 2.926 38 T HA 0.365 4.714 4.350 -0.002 0.000 0.307 38 T C -0.788 173.953 174.700 0.068 0.000 1.059 38 T CA -0.229 61.898 62.100 0.044 0.000 1.122 38 T CB 0.397 69.293 68.868 0.046 0.000 0.972 38 T HN 0.436 nan 8.240 nan 0.000 0.545 39 V N 5.140 125.118 119.914 0.106 0.000 2.487 39 V HA 0.567 4.686 4.120 -0.002 0.000 0.298 39 V C 0.075 176.284 176.094 0.193 0.000 1.028 39 V CA -0.863 61.545 62.300 0.179 0.000 0.860 39 V CB 1.115 33.095 31.823 0.262 0.000 0.991 39 V HN 0.792 nan 8.190 nan 0.000 0.427 40 I N 2.765 123.458 120.570 0.205 0.000 2.846 40 I HA 0.782 4.951 4.170 -0.002 0.000 0.307 40 I C -2.741 173.503 176.117 0.212 0.000 1.053 40 I CA -2.908 58.505 61.300 0.189 0.000 1.050 40 I CB 2.660 40.758 38.000 0.162 0.000 1.239 40 I HN 0.325 nan 8.210 nan 0.000 0.439 41 P HA 0.171 nan 4.420 nan 0.000 0.275 41 P C 0.591 178.018 177.300 0.211 0.000 1.227 41 P CA -0.072 63.117 63.100 0.149 0.000 0.781 41 P CB 1.391 33.156 31.700 0.110 0.000 0.906 42 I N 3.449 124.107 120.570 0.147 0.000 2.335 42 I HA -0.260 3.909 4.170 -0.002 0.000 0.251 42 I C 2.116 178.377 176.117 0.240 0.000 1.129 42 I CA 1.575 62.982 61.300 0.178 0.000 1.402 42 I CB -0.618 37.380 38.000 -0.002 0.000 1.069 42 I HN 0.429 nan 8.210 nan 0.000 0.424 43 A N 0.172 123.070 122.820 0.130 0.000 2.093 43 A HA -0.208 4.111 4.320 -0.002 0.000 0.222 43 A C 2.201 179.829 177.584 0.074 0.000 1.162 43 A CA 1.790 53.878 52.037 0.086 0.000 0.655 43 A CB -1.048 17.981 19.000 0.048 0.000 0.805 43 A HN 0.563 nan 8.150 nan 0.000 0.461 44 L N -2.172 119.099 121.223 0.079 0.000 2.291 44 L HA 0.037 4.376 4.340 -0.002 0.000 0.214 44 L C 0.188 176.933 176.870 -0.207 0.000 1.120 44 L CA 0.067 54.842 54.840 -0.110 0.000 0.799 44 L CB -0.276 41.639 42.059 -0.241 0.000 0.925 44 L HN 0.302 nan 8.230 nan 0.000 0.446 45 F N -0.348 119.594 119.950 -0.013 0.000 2.432 45 F HA 0.260 4.788 4.527 0.000 0.000 0.329 45 F C 1.056 176.854 175.800 -0.003 0.000 1.076 45 F CA -1.088 56.907 58.000 -0.007 0.000 1.018 45 F CB 1.071 40.068 39.000 -0.004 0.000 1.201 45 F HN -0.182 nan 8.300 nan 0.000 0.489 46 S N 0.194 116.002 115.700 0.180 0.000 2.603 46 S HA 0.130 4.599 4.470 -0.002 0.000 0.268 46 S C 1.065 175.729 174.600 0.105 0.000 1.317 46 S CA -0.427 57.840 58.200 0.111 0.000 1.012 46 S CB 1.202 64.448 63.200 0.077 0.000 0.926 46 S HN 0.629 nan 8.310 nan 0.000 0.539 47 S N 1.819 117.557 115.700 0.063 0.000 2.399 47 S HA -0.160 4.309 4.470 -0.002 0.000 0.235 47 S C 0.597 175.214 174.600 0.028 0.000 1.063 47 S CA 1.577 59.799 58.200 0.037 0.000 1.070 47 S CB -0.701 62.513 63.200 0.022 0.000 0.904 47 S HN 0.818 nan 8.310 nan 0.000 0.456 48 N N 1.989 120.710 118.700 0.036 0.000 2.817 48 N HA 0.301 5.040 4.740 -0.002 0.000 0.234 48 N C -1.237 174.298 175.510 0.041 0.000 1.066 48 N CA 0.096 53.161 53.050 0.026 0.000 0.926 48 N CB 1.256 39.755 38.487 0.021 0.000 1.176 48 N HN 0.102 nan 8.380 nan 0.000 0.506 49 T N 1.642 116.213 114.554 0.028 0.000 2.881 49 T HA 0.414 4.763 4.350 -0.002 0.000 0.290 49 T C -2.563 172.127 174.700 -0.017 0.000 1.000 49 T CA -1.135 60.990 62.100 0.042 0.000 0.978 49 T CB 2.297 71.232 68.868 0.111 0.000 0.997 49 T HN 0.197 nan 8.240 nan 0.000 0.443 50 P HA 0.408 nan 4.420 nan 0.000 0.275 50 P C -1.004 176.268 177.300 -0.046 0.000 1.276 50 P CA -0.273 62.815 63.100 -0.020 0.000 0.782 50 P CB 0.378 32.079 31.700 0.001 0.000 0.851 51 L N 2.777 123.950 121.223 -0.083 0.000 2.319 51 L HA 0.503 4.842 4.340 -0.002 0.000 0.267 51 L C 0.770 177.604 176.870 -0.060 0.000 1.011 51 L CA -1.113 53.664 54.840 -0.105 0.000 0.818 51 L CB 2.047 43.989 42.059 -0.196 0.000 1.316 51 L HN 0.167 nan 8.230 nan 0.000 0.432 52 K N 1.309 121.684 120.400 -0.042 0.000 2.118 52 K HA 0.303 4.622 4.320 -0.002 0.000 0.267 52 K C -0.718 175.871 176.600 -0.019 0.000 0.991 52 K CA -0.882 55.391 56.287 -0.023 0.000 0.916 52 K CB 0.896 33.391 32.500 -0.009 0.000 1.041 52 K HN 0.435 nan 8.250 nan 0.000 0.455 53 N N 1.096 119.788 118.700 -0.013 0.000 2.479 53 N HA 0.092 4.831 4.740 -0.002 0.000 0.257 53 N C -0.146 175.368 175.510 0.008 0.000 1.232 53 N CA 0.403 53.451 53.050 -0.004 0.000 0.920 53 N CB 1.193 39.676 38.487 -0.007 0.000 1.105 53 N HN 0.493 nan 8.380 nan 0.000 0.444 54 T N -1.065 113.502 114.554 0.022 0.000 2.840 54 T HA 0.352 4.701 4.350 -0.002 0.000 0.317 54 T C -1.376 173.345 174.700 0.036 0.000 1.401 54 T CA -0.589 61.527 62.100 0.026 0.000 1.028 54 T CB 1.014 69.900 68.868 0.030 0.000 1.317 54 T HN 0.303 nan 8.240 nan 0.000 0.495 55 S N 1.551 117.262 115.700 0.019 0.000 2.454 55 S HA 0.774 5.243 4.470 -0.002 0.000 0.306 55 S C -1.140 173.462 174.600 0.003 0.000 1.100 55 S CA -0.441 57.768 58.200 0.016 0.000 1.087 55 S CB 0.698 63.899 63.200 0.001 0.000 1.019 55 S HN 0.571 nan 8.310 nan 0.000 0.480 56 V N 5.664 125.586 119.914 0.014 0.000 2.531 56 V HA 0.480 4.599 4.120 -0.002 0.000 0.301 56 V C -0.678 175.403 176.094 -0.022 0.000 1.034 56 V CA -0.832 61.437 62.300 -0.052 0.000 0.865 56 V CB 1.577 33.280 31.823 -0.200 0.000 0.995 56 V HN 0.817 nan 8.190 nan 0.000 0.424 57 L N 5.300 126.502 121.223 -0.036 0.000 2.260 57 L HA 0.876 5.215 4.340 -0.002 0.000 0.289 57 L C 0.454 177.322 176.870 -0.002 0.000 1.057 57 L CA 0.791 55.627 54.840 -0.008 0.000 0.811 57 L CB 0.687 42.742 42.059 -0.007 0.000 1.184 57 L HN 0.729 nan 8.230 nan 0.000 0.429 58 G N 2.615 111.441 108.800 0.045 0.000 3.108 58 G HA2 0.574 4.533 3.960 -0.002 0.000 0.268 58 G HA3 0.574 4.533 3.960 -0.002 0.000 0.268 58 G C 0.270 175.218 174.900 0.081 0.000 1.361 58 G CA -0.185 44.961 45.100 0.076 0.000 1.047 58 G HN 0.806 nan 8.290 nan 0.000 0.540 59 A N -1.004 121.874 122.820 0.096 0.000 2.014 59 A HA 0.209 4.528 4.320 -0.002 0.000 0.218 59 A C 2.320 179.960 177.584 0.094 0.000 1.163 59 A CA 2.128 54.214 52.037 0.081 0.000 0.652 59 A CB -0.646 18.398 19.000 0.073 0.000 0.808 59 A HN 1.150 nan 8.150 nan 0.000 0.449 60 G N -1.547 107.334 108.800 0.135 0.000 2.650 60 G HA2 0.429 4.388 3.960 -0.002 0.000 0.214 60 G HA3 0.429 4.388 3.960 -0.002 0.000 0.214 60 G C 0.735 175.694 174.900 0.098 0.000 1.136 60 G CA 0.846 46.025 45.100 0.131 0.000 0.789 60 G HN 1.523 nan 8.290 nan 0.000 0.536 61 G N -1.218 107.633 108.800 0.084 0.000 2.359 61 G HA2 0.263 4.222 3.960 -0.002 0.000 0.303 61 G HA3 0.263 4.222 3.960 -0.002 0.000 0.303 61 G C -1.301 173.626 174.900 0.044 0.000 1.293 61 G CA -0.548 44.582 45.100 0.050 0.000 0.964 61 G HN 0.416 nan 8.290 nan 0.000 0.531 62 Q N -0.109 119.701 119.800 0.017 0.000 2.279 62 Q HA 0.647 4.986 4.340 -0.002 0.000 0.256 62 Q C -0.141 175.847 176.000 -0.021 0.000 0.937 62 Q CA 0.177 55.984 55.803 0.006 0.000 0.933 62 Q CB 1.361 30.098 28.738 -0.002 0.000 1.189 62 Q HN 0.801 nan 8.270 nan 0.000 0.417 63 T N 3.428 117.976 114.554 -0.012 0.000 2.812 63 T HA 0.257 4.606 4.350 -0.002 0.000 0.282 63 T C -0.100 174.583 174.700 -0.028 0.000 0.990 63 T CA -0.626 61.420 62.100 -0.089 0.000 0.960 63 T CB 0.835 69.548 68.868 -0.259 0.000 0.948 63 T HN 0.709 nan 8.240 nan 0.000 0.438 64 Q N 2.829 122.593 119.800 -0.060 0.000 2.360 64 Q HA 0.156 4.495 4.340 -0.002 0.000 0.202 64 Q C 0.257 176.244 176.000 -0.022 0.000 0.915 64 Q CA 0.366 56.156 55.803 -0.022 0.000 0.943 64 Q CB 0.458 29.180 28.738 -0.026 0.000 1.064 64 Q HN 0.915 nan 8.270 nan 0.000 0.511 65 D N -2.661 117.702 120.400 -0.062 0.000 2.401 65 D HA -0.022 4.617 4.640 -0.002 0.000 0.269 65 D C 1.153 177.442 176.300 -0.019 0.000 1.117 65 D CA -0.078 53.897 54.000 -0.041 0.000 0.829 65 D CB -0.542 40.233 40.800 -0.042 0.000 1.350 65 D HN 0.221 nan 8.370 nan 0.000 0.529 66 H N -0.707 118.271 119.070 -0.152 0.000 2.421 66 H HA 0.109 4.664 4.556 -0.002 0.000 0.298 66 H C -0.164 174.815 175.328 -0.582 0.000 1.087 66 H CA 0.586 56.365 56.048 -0.447 0.000 1.330 66 H CB 0.124 29.467 29.762 -0.699 0.000 1.388 66 H HN 0.102 nan 8.280 nan 0.000 0.526 67 F N 0.644 120.618 119.950 0.040 0.000 2.495 67 F HA 0.395 4.921 4.527 -0.002 0.000 0.327 67 F C 0.203 175.987 175.800 -0.026 0.000 1.103 67 F CA -1.018 56.983 58.000 0.002 0.000 0.949 67 F CB 1.672 40.682 39.000 0.016 0.000 1.142 67 F HN -0.222 nan 8.300 nan 0.000 0.457 68 K N 1.705 122.180 120.400 0.126 0.000 2.280 68 K HA 0.670 4.989 4.320 -0.002 0.000 0.234 68 K C -1.540 175.085 176.600 0.042 0.000 1.028 68 K CA -1.170 55.139 56.287 0.035 0.000 0.882 68 K CB 2.155 34.617 32.500 -0.063 0.000 1.194 68 K HN 0.295 nan 8.250 nan 0.000 0.458 69 L N 1.328 122.554 121.223 0.005 0.000 2.317 69 L HA 0.241 4.580 4.340 -0.002 0.000 0.281 69 L C 0.217 177.079 176.870 -0.015 0.000 1.024 69 L CA -0.149 54.697 54.840 0.011 0.000 0.810 69 L CB 1.416 43.483 42.059 0.013 0.000 1.240 69 L HN 0.777 nan 8.230 nan 0.000 0.427 70 T N -0.359 114.206 114.554 0.018 0.000 2.932 70 T HA 0.140 4.489 4.350 -0.002 0.000 0.312 70 T C 1.038 175.763 174.700 0.043 0.000 1.071 70 T CA -0.192 61.936 62.100 0.047 0.000 1.128 70 T CB 0.402 69.357 68.868 0.145 0.000 0.984 70 T HN 0.578 nan 8.240 nan 0.000 0.549 71 S N 1.783 117.513 115.700 0.050 0.000 2.478 71 S HA 0.238 4.707 4.470 -0.002 0.000 0.222 71 S C 0.542 175.173 174.600 0.052 0.000 1.008 71 S CA -0.042 58.183 58.200 0.041 0.000 0.928 71 S CB -0.293 62.927 63.200 0.034 0.000 0.781 71 S HN 0.585 nan 8.310 nan 0.000 0.518 72 L N 1.314 122.583 121.223 0.076 0.000 2.333 72 L HA 0.501 4.840 4.340 -0.002 0.000 0.269 72 L C -2.737 174.171 176.870 0.064 0.000 1.010 72 L CA -2.750 52.129 54.840 0.064 0.000 0.818 72 L CB 1.421 43.521 42.059 0.068 0.000 1.306 72 L HN -0.186 nan 8.230 nan 0.000 0.430 73 P HA 0.018 nan 4.420 nan 0.000 0.267 73 P C -1.031 176.291 177.300 0.037 0.000 1.201 73 P CA -0.107 63.016 63.100 0.038 0.000 0.775 73 P CB 0.579 32.293 31.700 0.024 0.000 0.854 74 V N 3.858 123.793 119.914 0.034 0.000 2.435 74 V HA 0.314 4.433 4.120 -0.002 0.000 0.290 74 V C 0.143 176.238 176.094 0.001 0.000 1.030 74 V CA -0.494 61.818 62.300 0.020 0.000 0.881 74 V CB 1.114 32.962 31.823 0.043 0.000 0.983 74 V HN 0.288 nan 8.190 nan 0.000 0.445 75 L N 6.110 127.322 121.223 -0.019 0.000 2.307 75 L HA 0.662 5.001 4.340 -0.002 0.000 0.284 75 L C -0.656 176.194 176.870 -0.034 0.000 1.023 75 L CA -0.392 54.434 54.840 -0.023 0.000 0.810 75 L CB 1.418 43.462 42.059 -0.026 0.000 1.231 75 L HN 0.431 nan 8.230 nan 0.000 0.423 76 I N 3.063 123.613 120.570 -0.033 0.000 2.447 76 I HA 0.435 4.604 4.170 -0.002 0.000 0.287 76 I C -0.366 175.713 176.117 -0.064 0.000 1.023 76 I CA -0.509 60.764 61.300 -0.044 0.000 1.083 76 I CB 2.070 40.051 38.000 -0.031 0.000 1.245 76 I HN 0.591 nan 8.210 nan 0.000 0.434 77 R N 6.076 126.528 120.500 -0.080 0.000 2.393 77 R HA 0.707 5.046 4.340 -0.002 0.000 0.310 77 R C -1.002 175.202 176.300 -0.159 0.000 0.968 77 R CA -0.647 55.387 56.100 -0.109 0.000 0.867 77 R CB 1.909 32.157 30.300 -0.086 0.000 1.124 77 R HN 0.476 nan 8.270 nan 0.000 0.450 78 L N 3.858 124.922 121.223 -0.265 0.000 2.334 78 L HA 0.418 4.757 4.340 -0.002 0.000 0.270 78 L C -1.567 175.026 176.870 -0.462 0.000 1.018 78 L CA -2.238 52.342 54.840 -0.433 0.000 0.811 78 L CB 1.818 43.408 42.059 -0.782 0.000 1.271 78 L HN 0.379 nan 8.230 nan 0.000 0.443 79 P HA -0.127 nan 4.420 nan 0.000 0.217 79 P C 1.035 178.245 177.300 -0.150 0.000 1.151 79 P CA 1.308 64.293 63.100 -0.193 0.000 0.828 79 P CB 0.103 31.773 31.700 -0.051 0.000 0.788 80 F N -3.082 116.868 119.950 -0.001 0.000 2.773 80 F HA 0.378 4.905 4.527 -0.001 0.000 0.304 80 F C 0.723 176.522 175.800 -0.002 0.000 1.129 80 F CA -0.438 57.561 58.000 -0.002 0.000 1.378 80 F CB -0.105 38.893 39.000 -0.002 0.000 1.095 80 F HN -0.346 nan 8.300 nan 0.000 0.565 81 R N 0.621 121.045 120.500 -0.126 0.000 2.673 81 R HA 0.260 4.599 4.340 -0.002 0.000 0.281 81 R C 0.678 176.942 176.300 -0.060 0.000 0.991 81 R CA 0.423 56.506 56.100 -0.027 0.000 0.896 81 R CB 2.065 32.343 30.300 -0.036 0.000 1.201 81 R HN 0.233 nan 8.270 nan 0.000 0.457 82 T N -2.283 112.263 114.554 -0.014 0.000 2.939 82 T HA 0.001 4.350 4.350 -0.002 0.000 0.254 82 T C 0.820 175.506 174.700 -0.023 0.000 1.041 82 T CA 0.622 62.711 62.100 -0.019 0.000 1.142 82 T CB -0.126 68.741 68.868 -0.002 0.000 0.874 82 T HN 0.521 nan 8.240 nan 0.000 0.452 83 T N 4.795 119.341 114.554 -0.013 0.000 2.834 83 T HA 0.363 4.712 4.350 -0.002 0.000 0.298 83 T C -2.462 172.222 174.700 -0.026 0.000 0.966 83 T CA -1.240 60.852 62.100 -0.012 0.000 1.141 83 T CB 0.676 69.544 68.868 0.001 0.000 0.905 83 T HN 0.253 nan 8.240 nan 0.000 0.535 84 P HA 0.250 nan 4.420 nan 0.000 0.271 84 P C -0.223 177.065 177.300 -0.020 0.000 1.216 84 P CA -0.440 62.641 63.100 -0.032 0.000 0.776 84 P CB 0.567 32.251 31.700 -0.027 0.000 0.881 85 I N 2.165 122.721 120.570 -0.023 0.000 2.471 85 I HA 0.062 4.231 4.170 -0.002 0.000 0.286 85 I C 0.213 176.326 176.117 -0.006 0.000 1.079 85 I CA -0.247 61.048 61.300 -0.009 0.000 1.398 85 I CB 0.674 38.669 38.000 -0.008 0.000 1.403 85 I HN 0.019 nan 8.210 nan 0.000 0.530 86 V N 7.957 127.872 119.914 0.001 0.000 2.334 86 V HA 0.351 4.470 4.120 -0.002 0.000 0.281 86 V C 0.047 176.148 176.094 0.011 0.000 1.016 86 V CA -0.602 61.701 62.300 0.004 0.000 0.832 86 V CB 1.126 32.952 31.823 0.004 0.000 0.999 86 V HN 0.462 nan 8.190 nan 0.000 0.439 87 L N 4.162 125.394 121.223 0.015 0.000 2.275 87 L HA 0.331 4.670 4.340 -0.002 0.000 0.288 87 L C 1.615 178.500 176.870 0.025 0.000 1.046 87 L CA -0.216 54.637 54.840 0.021 0.000 0.805 87 L CB 1.620 43.695 42.059 0.028 0.000 1.193 87 L HN 0.657 nan 8.230 nan 0.000 0.426 88 T N 0.415 114.982 114.554 0.022 0.000 2.720 88 T HA -0.099 4.250 4.350 -0.002 0.000 0.268 88 T C 0.779 175.497 174.700 0.030 0.000 1.037 88 T CA 1.557 63.670 62.100 0.023 0.000 1.144 88 T CB -0.045 68.834 68.868 0.018 0.000 0.864 88 T HN 0.764 nan 8.240 nan 0.000 0.444 89 S N -0.445 115.275 115.700 0.032 0.000 2.607 89 S HA 0.690 5.159 4.470 -0.002 0.000 0.273 89 S C -0.634 173.993 174.600 0.045 0.000 1.148 89 S CA -0.936 57.289 58.200 0.041 0.000 0.833 89 S CB 1.953 65.172 63.200 0.032 0.000 1.130 89 S HN 0.710 nan 8.310 nan 0.000 0.470 90 C N 0.559 119.895 119.300 0.061 0.000 3.336 90 C HA 0.779 5.238 4.460 -0.002 0.000 0.339 90 C C -1.144 173.892 174.990 0.076 0.000 1.468 90 C CA -1.146 57.909 59.018 0.062 0.000 1.287 90 C CB -0.404 27.378 27.740 0.071 0.000 1.682 90 C HN 1.021 nan 8.230 nan 0.000 0.451 91 L N 1.689 122.959 121.223 0.078 0.000 2.371 91 L HA 0.623 4.962 4.340 -0.002 0.000 0.272 91 L C -0.316 176.666 176.870 0.188 0.000 1.124 91 L CA -0.321 54.586 54.840 0.111 0.000 0.816 91 L CB 1.459 43.542 42.059 0.041 0.000 1.129 91 L HN 0.632 nan 8.230 nan 0.000 0.448 92 V N 1.450 121.483 119.914 0.198 0.000 2.378 92 V HA 0.163 4.282 4.120 -0.002 0.000 0.288 92 V C -0.407 175.785 176.094 0.164 0.000 1.016 92 V CA -0.670 61.722 62.300 0.153 0.000 0.840 92 V CB 1.570 33.366 31.823 -0.046 0.000 0.994 92 V HN 0.594 nan 8.190 nan 0.000 0.431 93 D N 3.680 124.166 120.400 0.143 0.000 2.374 93 D HA 0.115 4.754 4.640 -0.002 0.000 0.240 93 D C 1.457 177.638 176.300 -0.199 0.000 1.229 93 D CA 0.261 54.196 54.000 -0.108 0.000 0.895 93 D CB 1.515 42.286 40.800 -0.048 0.000 1.046 93 D HN 0.731 nan 8.370 nan 0.000 0.498 94 T N 0.924 115.317 114.554 -0.269 0.000 3.067 94 T HA -0.016 4.333 4.350 -0.002 0.000 0.261 94 T C 1.481 176.014 174.700 -0.278 0.000 1.110 94 T CA 0.484 62.454 62.100 -0.217 0.000 1.113 94 T CB 0.265 69.029 68.868 -0.173 0.000 0.917 94 T HN 0.111 nan 8.240 nan 0.000 0.499 95 K N 1.002 121.132 120.400 -0.449 0.000 2.121 95 K HA 0.203 4.522 4.320 -0.002 0.000 0.203 95 K C 1.116 177.430 176.600 -0.478 0.000 1.041 95 K CA 0.589 56.563 56.287 -0.521 0.000 0.969 95 K CB 0.147 32.117 32.500 -0.884 0.000 0.799 95 K HN 0.246 nan 8.250 nan 0.000 0.456 96 N N 1.008 119.345 118.700 -0.605 0.000 2.159 96 N HA 0.037 4.776 4.740 -0.002 0.000 0.217 96 N C -0.683 174.636 175.510 -0.319 0.000 1.223 96 N CA -0.014 52.708 53.050 -0.547 0.000 0.896 96 N CB 0.533 38.413 38.487 -1.011 0.000 1.064 96 N HN 0.135 nan 8.380 nan 0.000 0.518 97 N N 0.957 119.516 118.700 -0.234 0.000 2.727 97 N HA -0.177 4.562 4.740 -0.002 0.000 0.249 97 N C -0.822 174.784 175.510 0.159 0.000 1.048 97 N CA 0.680 53.715 53.050 -0.025 0.000 0.714 97 N CB -0.825 37.665 38.487 0.005 0.000 0.959 97 N HN 0.329 nan 8.380 nan 0.000 0.544 98 W N 0.444 121.763 121.300 0.032 0.000 2.093 98 W HA 0.476 5.135 4.660 -0.002 0.000 0.352 98 W C 0.707 177.274 176.519 0.079 0.000 1.294 98 W CA -0.859 56.524 57.345 0.062 0.000 1.290 98 W CB 0.302 29.820 29.460 0.098 0.000 1.149 98 W HN 0.203 nan 8.180 nan 0.000 0.606 99 A N 3.205 126.203 122.820 0.297 0.000 2.385 99 A HA 0.759 5.078 4.320 -0.002 0.000 0.290 99 A C -1.242 176.411 177.584 0.116 0.000 1.094 99 A CA -0.585 51.557 52.037 0.175 0.000 0.729 99 A CB 0.419 19.486 19.000 0.113 0.000 1.194 99 A HN 0.484 nan 8.150 nan 0.000 0.442 100 I N 4.202 124.843 120.570 0.118 0.000 2.529 100 I HA 0.253 4.422 4.170 -0.002 0.000 0.284 100 I C -0.884 175.269 176.117 0.060 0.000 1.088 100 I CA -0.608 60.736 61.300 0.074 0.000 1.062 100 I CB 1.727 39.781 38.000 0.090 0.000 1.218 100 I HN 0.416 nan 8.210 nan 0.000 0.442 101 I N 5.259 125.854 120.570 0.041 0.000 2.379 101 I HA 0.313 4.482 4.170 -0.002 0.000 0.290 101 I C 0.999 177.135 176.117 0.032 0.000 1.063 101 I CA 0.424 61.747 61.300 0.038 0.000 1.351 101 I CB 0.549 38.573 38.000 0.039 0.000 1.410 101 I HN 0.644 nan 8.210 nan 0.000 0.505 102 G N 6.254 115.072 108.800 0.030 0.000 2.795 102 G HA2 0.403 4.361 3.960 -0.002 0.000 0.267 102 G HA3 0.403 4.361 3.960 -0.002 0.000 0.267 102 G C 0.829 175.742 174.900 0.022 0.000 1.362 102 G CA -0.515 44.598 45.100 0.021 0.000 1.048 102 G HN 0.536 nan 8.290 nan 0.000 0.547 103 R N -0.325 120.185 120.500 0.016 0.000 2.189 103 R HA -0.055 4.284 4.340 -0.002 0.000 0.218 103 R C 2.135 178.446 176.300 0.019 0.000 1.074 103 R CA 1.426 57.536 56.100 0.017 0.000 0.991 103 R CB -0.046 30.261 30.300 0.011 0.000 0.883 103 R HN 0.709 nan 8.270 nan 0.000 0.457 104 D N 0.907 121.317 120.400 0.017 0.000 2.084 104 D HA -0.172 4.467 4.640 -0.002 0.000 0.194 104 D C 1.705 178.019 176.300 0.022 0.000 0.990 104 D CA 1.592 55.602 54.000 0.017 0.000 0.826 104 D CB -0.513 40.296 40.800 0.016 0.000 0.971 104 D HN 0.122 nan 8.370 nan 0.000 0.453 105 A N 0.574 123.410 122.820 0.026 0.000 1.898 105 A HA -0.013 4.306 4.320 -0.002 0.000 0.216 105 A C 2.588 180.196 177.584 0.040 0.000 1.181 105 A CA 1.243 53.298 52.037 0.030 0.000 0.620 105 A CB -0.954 18.064 19.000 0.030 0.000 0.819 105 A HN 0.275 nan 8.150 nan 0.000 0.442 106 L N -0.763 120.485 121.223 0.043 0.000 2.131 106 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 106 L C 2.840 179.737 176.870 0.044 0.000 1.092 106 L CA 1.648 56.519 54.840 0.052 0.000 0.759 106 L CB -0.480 41.606 42.059 0.044 0.000 0.903 106 L HN 0.583 nan 8.230 nan 0.000 0.435 107 Q N 0.172 119.991 119.800 0.033 0.000 2.061 107 Q HA -0.277 4.062 4.340 -0.002 0.000 0.204 107 Q C 2.161 178.179 176.000 0.031 0.000 0.984 107 Q CA 1.766 57.586 55.803 0.028 0.000 0.846 107 Q CB -0.029 28.722 28.738 0.021 0.000 0.902 107 Q HN 0.559 nan 8.270 nan 0.000 0.421 108 Q N -1.082 118.737 119.800 0.032 0.000 2.364 108 Q HA -0.114 4.225 4.340 -0.002 0.000 0.207 108 Q C 1.900 177.927 176.000 0.046 0.000 0.970 108 Q CA 0.851 56.673 55.803 0.032 0.000 0.888 108 Q CB 0.110 28.863 28.738 0.025 0.000 0.951 108 Q HN 0.421 nan 8.270 nan 0.000 0.469 109 C N 0.188 119.526 119.300 0.063 0.000 2.618 109 C HA 0.033 4.492 4.460 -0.002 0.000 0.264 109 C C 0.483 175.521 174.990 0.080 0.000 1.334 109 C CA -0.063 59.016 59.018 0.102 0.000 1.731 109 C CB -0.596 27.228 27.740 0.141 0.000 1.852 109 C HN 0.585 nan 8.230 nan 0.000 0.566 110 Q N -0.513 119.316 119.800 0.049 0.000 2.481 110 Q HA -0.170 4.169 4.340 -0.002 0.000 0.272 110 Q C 0.473 176.486 176.000 0.022 0.000 1.157 110 Q CA 0.464 56.285 55.803 0.030 0.000 0.935 110 Q CB -1.894 26.857 28.738 0.021 0.000 1.338 110 Q HN 0.776 nan 8.270 nan 0.000 0.494 111 G N 0.210 109.030 108.800 0.034 0.000 2.441 111 G HA2 0.441 4.400 3.960 -0.002 0.000 0.243 111 G HA3 0.441 4.400 3.960 -0.002 0.000 0.243 111 G C 0.161 175.072 174.900 0.018 0.000 1.281 111 G CA 0.178 45.292 45.100 0.024 0.000 0.854 111 G HN 0.568 nan 8.290 nan 0.000 0.560 112 V N 0.724 120.646 119.914 0.013 0.000 3.040 112 V HA 0.697 4.816 4.120 -0.002 0.000 0.312 112 V C -0.172 175.948 176.094 0.044 0.000 1.115 112 V CA -1.415 60.902 62.300 0.028 0.000 0.998 112 V CB 1.882 33.724 31.823 0.031 0.000 1.042 112 V HN 0.612 nan 8.190 nan 0.000 0.433 113 L N 2.973 124.228 121.223 0.053 0.000 2.292 113 L HA 0.525 4.864 4.340 -0.002 0.000 0.284 113 L C -1.208 175.736 176.870 0.124 0.000 1.065 113 L CA -0.556 54.322 54.840 0.064 0.000 0.806 113 L CB 1.418 43.495 42.059 0.030 0.000 1.175 113 L HN 0.882 nan 8.230 nan 0.000 0.431 114 Y N 4.909 125.199 120.300 -0.017 0.000 2.326 114 Y HA 0.506 5.055 4.550 -0.001 0.000 0.331 114 Y C -1.420 174.471 175.900 -0.014 0.000 0.962 114 Y CA -1.066 57.024 58.100 -0.016 0.000 1.167 114 Y CB 1.127 39.575 38.460 -0.020 0.000 1.148 114 Y HN 0.286 nan 8.280 nan 0.000 0.463 115 L N 8.629 129.536 121.223 -0.526 0.000 2.294 115 L HA 0.553 4.892 4.340 -0.002 0.000 0.283 115 L C -1.775 174.660 176.870 -0.725 0.000 1.015 115 L CA -2.107 52.432 54.840 -0.501 0.000 0.831 115 L CB 0.337 42.256 42.059 -0.233 0.000 1.217 115 L HN 0.674 nan 8.230 nan 0.000 0.420 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.814 63.100 -0.476 0.000 0.800 116 P CB 0.000 31.569 31.700 -0.219 0.000 0.726