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 1gzt_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 T N 3.214 117.747 114.554 -0.035 0.000 2.933 2 T HA 0.332 4.682 4.350 -0.000 0.000 0.306 2 T C -0.056 174.600 174.700 -0.074 0.000 1.045 2 T CA 0.624 62.692 62.100 -0.053 0.000 1.143 2 T CB -0.030 68.800 68.868 -0.064 0.000 1.003 2 T HN 0.530 nan 8.240 nan 0.000 0.540 3 Q N 0.678 120.429 119.800 -0.082 0.000 2.451 3 Q HA 0.534 4.874 4.340 -0.000 0.000 0.281 3 Q C 0.941 176.842 176.000 -0.166 0.000 1.099 3 Q CA -0.369 55.371 55.803 -0.104 0.000 0.806 3 Q CB 2.045 30.763 28.738 -0.033 0.000 1.419 3 Q HN 0.973 nan 8.270 nan 0.000 0.427 4 G N 0.059 108.693 108.800 -0.276 0.000 2.148 4 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.254 4 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.254 4 G C -0.231 174.296 174.900 -0.621 0.000 0.981 4 G CA 0.332 45.232 45.100 -0.333 0.000 0.670 4 G HN 0.316 nan 8.290 nan 0.000 0.528 5 V N 0.522 119.952 119.914 -0.807 0.000 2.417 5 V HA 0.820 4.940 4.120 -0.000 0.000 0.291 5 V C -0.396 175.205 176.094 -0.821 0.000 1.024 5 V CA -0.665 61.273 62.300 -0.604 0.000 0.861 5 V CB 1.291 32.943 31.823 -0.286 0.000 0.985 5 V HN 0.246 nan 8.190 nan 0.000 0.436 6 F N 1.146 121.072 119.950 -0.041 0.000 2.569 6 F HA 0.531 5.058 4.527 -0.000 0.000 0.312 6 F C 0.383 176.116 175.800 -0.111 0.000 1.109 6 F CA -0.722 57.251 58.000 -0.046 0.000 0.919 6 F CB 2.174 41.151 39.000 -0.038 0.000 1.211 6 F HN 0.245 nan 8.300 nan 0.000 0.446 7 T N 4.567 119.176 114.554 0.092 0.000 2.738 7 T HA 0.554 4.904 4.350 -0.000 0.000 0.298 7 T C -0.241 174.405 174.700 -0.091 0.000 0.962 7 T CA -0.331 61.758 62.100 -0.018 0.000 0.972 7 T CB 0.263 69.133 68.868 0.003 0.000 0.928 7 T HN 0.169 nan 8.240 nan 0.000 0.474 8 L N 5.598 126.644 121.223 -0.295 0.000 2.416 8 L HA 0.516 4.856 4.340 -0.000 0.000 0.262 8 L C -1.831 174.857 176.870 -0.304 0.000 1.093 8 L CA -2.254 52.244 54.840 -0.570 0.000 0.801 8 L CB 0.080 41.545 42.059 -0.990 0.000 1.191 8 L HN 0.359 nan 8.230 nan 0.000 0.459 9 P HA 0.112 nan 4.420 nan 0.000 0.269 9 P C -0.999 176.222 177.300 -0.132 0.000 1.209 9 P CA -0.428 62.606 63.100 -0.110 0.000 0.776 9 P CB 0.376 32.061 31.700 -0.025 0.000 0.876 10 A N 3.038 125.817 122.820 -0.069 0.000 2.483 10 A HA 0.076 4.396 4.320 -0.000 0.000 0.238 10 A C 0.890 178.451 177.584 -0.039 0.000 1.070 10 A CA -0.075 51.929 52.037 -0.054 0.000 0.770 10 A CB -0.781 18.201 19.000 -0.029 0.000 1.008 10 A HN 0.727 nan 8.150 nan 0.000 0.497 11 N N -0.290 118.395 118.700 -0.026 0.000 2.721 11 N HA -0.134 4.606 4.740 -0.000 0.000 0.249 11 N C -0.490 175.019 175.510 -0.001 0.000 1.072 11 N CA 1.659 54.704 53.050 -0.008 0.000 0.710 11 N CB -1.592 36.892 38.487 -0.005 0.000 0.993 11 N HN 0.695 nan 8.380 nan 0.000 0.547 12 T N 0.648 115.197 114.554 -0.008 0.000 2.792 12 T HA 0.386 4.736 4.350 -0.000 0.000 0.280 12 T C 0.512 175.257 174.700 0.075 0.000 0.990 12 T CA -0.656 61.447 62.100 0.006 0.000 0.960 12 T CB 1.908 70.734 68.868 -0.070 0.000 0.939 12 T HN -0.016 nan 8.240 nan 0.000 0.439 13 R N 2.343 122.886 120.500 0.072 0.000 2.491 13 R HA 0.557 4.897 4.340 -0.000 0.000 0.283 13 R C -0.507 175.898 176.300 0.174 0.000 1.072 13 R CA -0.570 55.563 56.100 0.056 0.000 1.048 13 R CB -0.361 29.944 30.300 0.008 0.000 0.983 13 R HN 0.648 nan 8.270 nan 0.000 0.450 14 F N -1.474 118.482 119.950 0.010 0.000 2.613 14 F HA 0.771 5.298 4.527 -0.000 0.000 0.310 14 F C 0.182 176.026 175.800 0.073 0.000 1.085 14 F CA -1.599 56.443 58.000 0.070 0.000 0.945 14 F CB 1.230 40.246 39.000 0.027 0.000 1.298 14 F HN 0.463 nan 8.300 nan 0.000 0.455 15 G N 0.812 109.757 108.800 0.242 0.000 2.377 15 G HA2 0.550 4.510 3.960 -0.000 0.000 0.299 15 G HA3 0.550 4.510 3.960 -0.000 0.000 0.299 15 G C -1.789 173.285 174.900 0.290 0.000 1.150 15 G CA -0.934 44.251 45.100 0.142 0.000 0.847 15 G HN 1.019 nan 8.290 nan 0.000 0.501 16 V N 1.409 121.457 119.914 0.223 0.000 2.638 16 V HA 0.822 4.941 4.120 -0.000 0.000 0.306 16 V C -0.623 175.628 176.094 0.262 0.000 1.052 16 V CA -0.363 62.131 62.300 0.322 0.000 0.885 16 V CB 2.260 34.329 31.823 0.410 0.000 0.999 16 V HN 0.854 nan 8.190 nan 0.000 0.424 17 T N 5.822 120.486 114.554 0.184 0.000 2.921 17 T HA 0.817 5.167 4.350 -0.000 0.000 0.297 17 T C -0.620 174.021 174.700 -0.099 0.000 1.013 17 T CA -0.037 62.016 62.100 -0.078 0.000 0.990 17 T CB 1.612 70.397 68.868 -0.139 0.000 1.023 17 T HN 1.168 nan 8.240 nan 0.000 0.447 18 A N 2.759 125.403 122.820 -0.293 0.000 2.365 18 A HA 0.943 5.263 4.320 -0.000 0.000 0.318 18 A C -1.359 175.984 177.584 -0.403 0.000 1.091 18 A CA -0.680 51.278 52.037 -0.131 0.000 0.763 18 A CB 0.796 19.895 19.000 0.164 0.000 1.248 18 A HN 0.700 nan 8.150 nan 0.000 0.442 19 F N 0.534 120.515 119.950 0.051 0.000 2.546 19 F HA 0.727 5.253 4.527 -0.000 0.000 0.320 19 F C 0.553 176.377 175.800 0.040 0.000 1.076 19 F CA -0.505 57.513 58.000 0.029 0.000 0.928 19 F CB 2.480 41.498 39.000 0.030 0.000 1.189 19 F HN 0.713 nan 8.300 nan 0.000 0.465 20 A N 1.740 124.683 122.820 0.204 0.000 2.355 20 A HA 0.726 5.046 4.320 -0.000 0.000 0.317 20 A C -0.880 176.766 177.584 0.103 0.000 1.094 20 A CA -0.671 51.443 52.037 0.127 0.000 0.764 20 A CB 0.870 19.919 19.000 0.082 0.000 1.230 20 A HN 0.799 nan 8.150 nan 0.000 0.448 21 N N 1.168 119.913 118.700 0.075 0.000 2.716 21 N HA 0.331 5.071 4.740 -0.000 0.000 0.245 21 N C -1.296 174.232 175.510 0.029 0.000 1.495 21 N CA 0.037 53.115 53.050 0.048 0.000 0.759 21 N CB 1.419 39.930 38.487 0.040 0.000 1.261 21 N HN 0.639 nan 8.380 nan 0.000 0.515 22 S N -0.650 115.066 115.700 0.026 0.000 2.578 22 S HA 0.189 4.659 4.470 -0.000 0.000 0.272 22 S C 0.908 175.516 174.600 0.013 0.000 1.145 22 S CA -0.261 57.947 58.200 0.013 0.000 0.835 22 S CB 0.817 64.023 63.200 0.010 0.000 1.104 22 S HN 0.254 nan 8.310 nan 0.000 0.458 23 S N 1.674 117.378 115.700 0.007 0.000 2.419 23 S HA 0.183 4.653 4.470 -0.000 0.000 0.233 23 S C 1.038 175.644 174.600 0.009 0.000 1.016 23 S CA 0.723 58.928 58.200 0.007 0.000 0.974 23 S CB -0.832 62.370 63.200 0.003 0.000 0.786 23 S HN 1.202 nan 8.310 nan 0.000 0.492 24 G N 0.629 109.434 108.800 0.009 0.000 2.425 24 G HA2 0.489 4.449 3.960 -0.000 0.000 0.302 24 G HA3 0.489 4.449 3.960 -0.000 0.000 0.302 24 G C -0.669 174.242 174.900 0.018 0.000 1.159 24 G CA -0.596 44.510 45.100 0.010 0.000 0.865 24 G HN 0.198 nan 8.290 nan 0.000 0.515 25 T N 2.567 117.132 114.554 0.019 0.000 2.834 25 T HA 0.170 4.520 4.350 -0.000 0.000 0.298 25 T C 0.129 174.847 174.700 0.031 0.000 0.966 25 T CA 0.112 62.227 62.100 0.025 0.000 1.141 25 T CB 0.688 69.569 68.868 0.023 0.000 0.905 25 T HN 0.367 nan 8.240 nan 0.000 0.535 26 Q N 2.612 122.437 119.800 0.042 0.000 2.257 26 Q HA 0.356 4.696 4.340 -0.000 0.000 0.255 26 Q C -0.247 175.791 176.000 0.063 0.000 0.920 26 Q CA -0.233 55.602 55.803 0.053 0.000 0.927 26 Q CB 1.516 30.296 28.738 0.069 0.000 1.229 26 Q HN 0.515 nan 8.270 nan 0.000 0.433 27 T N 1.957 116.544 114.554 0.056 0.000 2.772 27 T HA 0.430 4.780 4.350 -0.000 0.000 0.288 27 T C -0.252 174.483 174.700 0.059 0.000 0.994 27 T CA -0.434 61.701 62.100 0.058 0.000 0.951 27 T CB 1.016 69.906 68.868 0.035 0.000 0.933 27 T HN 0.217 nan 8.240 nan 0.000 0.447 28 V N 4.832 124.792 119.914 0.076 0.000 2.370 28 V HA 0.412 4.532 4.120 -0.000 0.000 0.283 28 V C -0.075 175.988 176.094 -0.051 0.000 1.023 28 V CA -0.963 61.371 62.300 0.056 0.000 0.857 28 V CB 1.268 33.182 31.823 0.152 0.000 0.985 28 V HN 0.804 nan 8.190 nan 0.000 0.443 29 N N 2.842 121.513 118.700 -0.048 0.000 2.400 29 N HA 0.631 5.371 4.740 -0.000 0.000 0.288 29 N C -1.033 174.431 175.510 -0.077 0.000 1.024 29 N CA -0.440 52.557 53.050 -0.089 0.000 0.894 29 N CB 2.260 40.719 38.487 -0.047 0.000 1.173 29 N HN 0.454 nan 8.380 nan 0.000 0.487 30 V N 3.323 123.163 119.914 -0.122 0.000 2.357 30 V HA 0.405 4.525 4.120 -0.000 0.000 0.284 30 V C -0.605 175.481 176.094 -0.014 0.000 1.018 30 V CA -0.735 61.539 62.300 -0.043 0.000 0.841 30 V CB 0.837 32.627 31.823 -0.055 0.000 0.991 30 V HN 0.453 nan 8.190 nan 0.000 0.437 31 L N 5.729 126.963 121.223 0.018 0.000 2.309 31 L HA 0.660 5.000 4.340 -0.000 0.000 0.282 31 L C -0.148 176.747 176.870 0.041 0.000 1.036 31 L CA -0.210 54.638 54.840 0.014 0.000 0.806 31 L CB 1.813 43.871 42.059 -0.001 0.000 1.220 31 L HN 0.368 nan 8.230 nan 0.000 0.429 32 V N 2.652 122.590 119.914 0.039 0.000 2.487 32 V HA 0.360 4.480 4.120 -0.000 0.000 0.298 32 V C 0.285 176.389 176.094 0.015 0.000 1.028 32 V CA -0.768 61.561 62.300 0.048 0.000 0.860 32 V CB 1.435 33.310 31.823 0.087 0.000 0.991 32 V HN 0.862 nan 8.190 nan 0.000 0.427 33 N N 4.544 123.245 118.700 0.001 0.000 2.721 33 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 33 N C 0.539 176.044 175.510 -0.008 0.000 1.072 33 N CA 1.035 54.080 53.050 -0.007 0.000 0.710 33 N CB -0.912 37.572 38.487 -0.005 0.000 0.993 33 N HN 0.869 nan 8.380 nan 0.000 0.547 34 N N -1.909 116.785 118.700 -0.010 0.000 2.741 34 N HA -0.203 4.536 4.740 -0.000 0.000 0.250 34 N C -1.294 174.210 175.510 -0.010 0.000 1.115 34 N CA 1.440 54.482 53.050 -0.012 0.000 0.724 34 N CB -0.629 37.849 38.487 -0.014 0.000 1.090 34 N HN 0.602 nan 8.380 nan 0.000 0.558 35 E N 0.101 120.296 120.200 -0.007 0.000 2.293 35 E HA 0.302 4.652 4.350 -0.000 0.000 0.270 35 E C -0.242 176.351 176.600 -0.011 0.000 0.879 35 E CA -0.412 55.983 56.400 -0.010 0.000 0.756 35 E CB 1.346 31.041 29.700 -0.009 0.000 1.208 35 E HN -0.054 nan 8.360 nan 0.000 0.428 36 T N 1.795 116.337 114.554 -0.019 0.000 2.867 36 T HA 0.207 4.557 4.350 -0.000 0.000 0.297 36 T C 0.894 175.574 174.700 -0.034 0.000 0.989 36 T CA 0.433 62.514 62.100 -0.030 0.000 1.159 36 T CB 0.683 69.529 68.868 -0.036 0.000 0.928 36 T HN 0.557 nan 8.240 nan 0.000 0.538 37 A N 2.555 125.350 122.820 -0.042 0.000 2.127 37 A HA 0.738 5.058 4.320 -0.000 0.000 0.204 37 A C 0.956 178.488 177.584 -0.086 0.000 1.243 37 A CA 0.400 52.410 52.037 -0.045 0.000 0.887 37 A CB 0.447 19.438 19.000 -0.014 0.000 0.933 37 A HN 0.978 nan 8.150 nan 0.000 0.479 38 A N -1.317 121.414 122.820 -0.147 0.000 2.594 38 A HA 0.666 4.986 4.320 -0.000 0.000 0.295 38 A C -0.844 176.527 177.584 -0.355 0.000 1.071 38 A CA -0.261 51.621 52.037 -0.258 0.000 0.685 38 A CB 0.929 19.702 19.000 -0.379 0.000 1.285 38 A HN 0.133 nan 8.150 nan 0.000 0.405 39 T N 1.602 115.951 114.554 -0.342 0.000 2.928 39 T HA 0.676 5.026 4.350 -0.000 0.000 0.296 39 T C -1.369 173.244 174.700 -0.145 0.000 1.000 39 T CA -0.078 61.863 62.100 -0.265 0.000 0.989 39 T CB 0.467 69.281 68.868 -0.091 0.000 1.005 39 T HN 0.375 nan 8.240 nan 0.000 0.442 40 F N 1.755 121.709 119.950 0.007 0.000 2.538 40 F HA 0.820 5.347 4.527 0.000 0.000 0.325 40 F C 0.661 176.463 175.800 0.003 0.000 1.066 40 F CA -1.266 56.733 58.000 -0.002 0.000 0.946 40 F CB 2.012 41.007 39.000 -0.010 0.000 1.199 40 F HN 0.603 nan 8.300 nan 0.000 0.473 41 S N 0.075 115.894 115.700 0.199 0.000 2.550 41 S HA 0.980 5.450 4.470 -0.000 0.000 0.270 41 S C -0.769 173.872 174.600 0.069 0.000 1.145 41 S CA -0.345 57.921 58.200 0.110 0.000 0.852 41 S CB 2.032 65.278 63.200 0.076 0.000 1.119 41 S HN 1.490 nan 8.310 nan 0.000 0.465 42 G N 0.369 109.201 108.800 0.053 0.000 2.328 42 G HA2 0.475 4.435 3.960 -0.000 0.000 0.295 42 G HA3 0.475 4.435 3.960 -0.000 0.000 0.295 42 G C -2.470 172.450 174.900 0.033 0.000 1.413 42 G CA -0.549 44.571 45.100 0.033 0.000 0.817 42 G HN 0.758 nan 8.290 nan 0.000 0.546 43 Q N -0.023 119.792 119.800 0.026 0.000 2.323 43 Q HA 0.717 5.057 4.340 -0.000 0.000 0.271 43 Q C -1.382 174.633 176.000 0.026 0.000 1.048 43 Q CA -0.623 55.196 55.803 0.027 0.000 0.792 43 Q CB 1.926 30.677 28.738 0.021 0.000 1.280 43 Q HN 1.097 nan 8.270 nan 0.000 0.441 44 S N 1.302 117.022 115.700 0.032 0.000 2.543 44 S HA 0.449 4.919 4.470 -0.000 0.000 0.274 44 S C -0.284 174.337 174.600 0.035 0.000 1.149 44 S CA 0.053 58.273 58.200 0.034 0.000 0.866 44 S CB 1.172 64.398 63.200 0.044 0.000 1.111 44 S HN 0.637 nan 8.310 nan 0.000 0.457 45 T N 0.564 115.135 114.554 0.028 0.000 3.176 45 T HA 0.328 4.678 4.350 -0.000 0.000 0.263 45 T C 0.326 175.041 174.700 0.026 0.000 1.021 45 T CA -0.176 61.939 62.100 0.025 0.000 0.905 45 T CB -0.408 68.470 68.868 0.016 0.000 1.057 45 T HN 0.379 nan 8.240 nan 0.000 0.558 46 N N 1.700 120.420 118.700 0.033 0.000 2.433 46 N HA 0.212 4.952 4.740 -0.000 0.000 0.270 46 N C 0.118 175.659 175.510 0.052 0.000 1.354 46 N CA -0.278 52.792 53.050 0.033 0.000 0.889 46 N CB -0.389 38.115 38.487 0.027 0.000 1.285 46 N HN 0.239 nan 8.380 nan 0.000 0.503 47 N N -0.545 118.198 118.700 0.072 0.000 2.741 47 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 47 N C -0.653 174.985 175.510 0.213 0.000 1.115 47 N CA 0.778 53.906 53.050 0.129 0.000 0.724 47 N CB -1.227 37.290 38.487 0.050 0.000 1.090 47 N HN 0.436 nan 8.380 nan 0.000 0.558 48 A N -0.538 122.362 122.820 0.134 0.000 2.498 48 A HA 0.354 4.674 4.320 -0.000 0.000 0.239 48 A C 0.657 178.287 177.584 0.077 0.000 1.068 48 A CA 0.045 52.139 52.037 0.096 0.000 0.766 48 A CB 0.542 19.567 19.000 0.041 0.000 1.003 48 A HN 0.265 nan 8.150 nan 0.000 0.497 49 V N 4.205 124.105 119.914 -0.022 0.000 2.446 49 V HA 0.019 4.139 4.120 -0.000 0.000 0.276 49 V C 1.349 177.314 176.094 -0.216 0.000 1.030 49 V CA 0.965 63.111 62.300 -0.257 0.000 1.033 49 V CB 0.076 31.714 31.823 -0.309 0.000 0.993 49 V HN 0.781 nan 8.190 nan 0.000 0.477 50 I N 2.213 122.643 120.570 -0.233 0.000 3.860 50 I HA 0.623 4.793 4.170 -0.000 0.000 0.319 50 I C 0.800 176.724 176.117 -0.321 0.000 1.279 50 I CA 0.343 61.541 61.300 -0.171 0.000 1.220 50 I CB 0.258 38.231 38.000 -0.046 0.000 1.027 50 I HN 0.606 nan 8.210 nan 0.000 0.428 51 G N -0.069 108.337 108.800 -0.657 0.000 2.556 51 G HA2 0.469 4.429 3.960 -0.000 0.000 0.294 51 G HA3 0.469 4.429 3.960 -0.000 0.000 0.294 51 G C -1.479 172.595 174.900 -1.376 0.000 1.516 51 G CA -0.221 44.099 45.100 -1.300 0.000 0.824 51 G HN 0.009 nan 8.290 nan 0.000 0.535 52 T N -0.644 113.302 114.554 -1.014 0.000 2.982 52 T HA 0.723 5.073 4.350 -0.000 0.000 0.321 52 T C -1.243 173.377 174.700 -0.133 0.000 1.229 52 T CA -0.364 61.455 62.100 -0.467 0.000 1.044 52 T CB 1.926 70.623 68.868 -0.286 0.000 1.184 52 T HN 0.917 nan 8.240 nan 0.000 0.477 53 Q N 2.298 122.150 119.800 0.088 0.000 2.472 53 Q HA 0.644 4.984 4.340 -0.000 0.000 0.281 53 Q C -1.980 174.018 176.000 -0.003 0.000 0.997 53 Q CA -0.777 55.086 55.803 0.101 0.000 0.828 53 Q CB 2.191 31.078 28.738 0.248 0.000 1.443 53 Q HN 0.548 nan 8.270 nan 0.000 0.390 54 V N 3.939 123.808 119.914 -0.075 0.000 2.394 54 V HA 0.521 4.641 4.120 -0.000 0.000 0.282 54 V C -0.248 175.677 176.094 -0.282 0.000 1.031 54 V CA -0.307 61.887 62.300 -0.176 0.000 0.881 54 V CB 1.054 32.813 31.823 -0.106 0.000 0.982 54 V HN 0.641 nan 8.190 nan 0.000 0.451 55 L N 3.498 124.366 121.223 -0.591 0.000 2.256 55 L HA 0.660 5.000 4.340 -0.000 0.000 0.261 55 L C -0.304 176.237 176.870 -0.549 0.000 1.022 55 L CA -0.836 53.635 54.840 -0.615 0.000 0.828 55 L CB 2.100 43.685 42.059 -0.791 0.000 1.374 55 L HN 0.503 nan 8.230 nan 0.000 0.436 56 N N -0.478 118.090 118.700 -0.220 0.000 2.392 56 N HA 0.137 4.877 4.740 -0.000 0.000 0.283 56 N C 0.520 176.128 175.510 0.163 0.000 1.003 56 N CA -0.136 52.903 53.050 -0.018 0.000 0.892 56 N CB 1.988 40.463 38.487 -0.020 0.000 1.193 56 N HN 0.651 nan 8.380 nan 0.000 0.487 57 S N 1.888 117.738 115.700 0.251 0.000 2.474 57 S HA 0.106 4.576 4.470 -0.000 0.000 0.235 57 S C 1.119 175.744 174.600 0.043 0.000 0.997 57 S CA 0.656 58.948 58.200 0.154 0.000 0.949 57 S CB -0.773 62.384 63.200 -0.071 0.000 0.766 57 S HN 1.042 nan 8.310 nan 0.000 0.517 58 G N 1.033 109.852 108.800 0.030 0.000 2.750 58 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.228 58 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.228 58 G C 0.672 175.566 174.900 -0.010 0.000 1.367 58 G CA 0.403 45.508 45.100 0.008 0.000 0.871 58 G HN 1.185 nan 8.290 nan 0.000 0.560 59 S N -0.991 114.703 115.700 -0.009 0.000 2.399 59 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 59 S C 2.503 177.091 174.600 -0.020 0.000 1.022 59 S CA 2.408 60.600 58.200 -0.013 0.000 0.983 59 S CB -0.455 62.740 63.200 -0.009 0.000 0.803 59 S HN 2.239 nan 8.310 nan 0.000 0.480 60 S N 0.343 116.030 115.700 -0.022 0.000 2.503 60 S HA 0.429 4.899 4.470 -0.000 0.000 0.217 60 S C 1.791 176.364 174.600 -0.046 0.000 0.999 60 S CA 0.583 58.766 58.200 -0.028 0.000 0.914 60 S CB -0.656 62.530 63.200 -0.024 0.000 0.782 60 S HN 1.435 nan 8.310 nan 0.000 0.520 61 G N 1.543 110.306 108.800 -0.061 0.000 2.189 61 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.267 61 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.267 61 G C 0.002 174.825 174.900 -0.129 0.000 0.975 61 G CA 0.604 45.636 45.100 -0.114 0.000 0.644 61 G HN 0.725 nan 8.290 nan 0.000 0.537 62 K N 0.571 120.924 120.400 -0.079 0.000 2.316 62 K HA 0.505 4.825 4.320 -0.000 0.000 0.289 62 K C -0.271 176.288 176.600 -0.068 0.000 1.070 62 K CA -0.368 55.877 56.287 -0.069 0.000 0.928 62 K CB 0.680 33.153 32.500 -0.045 0.000 1.039 62 K HN 0.044 nan 8.250 nan 0.000 0.480 63 V N 4.700 124.566 119.914 -0.081 0.000 2.540 63 V HA 0.303 4.423 4.120 -0.000 0.000 0.302 63 V C -0.663 175.437 176.094 0.011 0.000 1.035 63 V CA -0.812 61.454 62.300 -0.056 0.000 0.873 63 V CB 1.599 33.284 31.823 -0.230 0.000 0.992 63 V HN 0.815 nan 8.190 nan 0.000 0.428 64 Q N 2.941 122.755 119.800 0.022 0.000 2.347 64 Q HA 0.726 5.066 4.340 -0.000 0.000 0.271 64 Q C -2.002 174.028 176.000 0.050 0.000 1.064 64 Q CA -0.510 55.292 55.803 -0.000 0.000 0.800 64 Q CB 2.567 31.283 28.738 -0.037 0.000 1.304 64 Q HN 0.564 nan 8.270 nan 0.000 0.438 65 V N 3.795 123.750 119.914 0.068 0.000 2.435 65 V HA 0.416 4.536 4.120 -0.000 0.000 0.290 65 V C -0.597 175.529 176.094 0.052 0.000 1.030 65 V CA -0.490 61.867 62.300 0.095 0.000 0.881 65 V CB 1.603 33.539 31.823 0.190 0.000 0.983 65 V HN 0.811 nan 8.190 nan 0.000 0.445 66 Q N 2.962 122.785 119.800 0.039 0.000 2.375 66 Q HA 0.772 5.112 4.340 -0.000 0.000 0.271 66 Q C -1.556 174.468 176.000 0.041 0.000 1.074 66 Q CA -0.746 55.075 55.803 0.030 0.000 0.808 66 Q CB 3.101 31.845 28.738 0.010 0.000 1.327 66 Q HN 0.550 nan 8.270 nan 0.000 0.441 67 V N 1.190 121.131 119.914 0.046 0.000 2.588 67 V HA 0.536 4.656 4.120 -0.000 0.000 0.304 67 V C -0.706 175.409 176.094 0.035 0.000 1.042 67 V CA -0.564 61.766 62.300 0.051 0.000 0.877 67 V CB 2.045 33.910 31.823 0.070 0.000 0.996 67 V HN 0.716 nan 8.190 nan 0.000 0.425 68 S N 2.748 118.466 115.700 0.030 0.000 2.526 68 S HA 0.862 5.332 4.470 -0.000 0.000 0.293 68 S C -0.880 173.733 174.600 0.021 0.000 1.092 68 S CA -0.540 57.672 58.200 0.021 0.000 0.980 68 S CB 2.044 65.253 63.200 0.016 0.000 1.048 68 S HN 0.506 nan 8.310 nan 0.000 0.483 69 V N 3.437 123.359 119.914 0.014 0.000 2.733 69 V HA 0.500 4.620 4.120 -0.000 0.000 0.306 69 V C 0.125 176.223 176.094 0.006 0.000 1.084 69 V CA -0.928 61.379 62.300 0.011 0.000 0.905 69 V CB 1.632 33.459 31.823 0.007 0.000 1.010 69 V HN 0.982 nan 8.190 nan 0.000 0.424 70 N N 2.846 121.550 118.700 0.007 0.000 2.725 70 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 70 N C 0.999 176.512 175.510 0.004 0.000 1.103 70 N CA 2.081 55.134 53.050 0.005 0.000 0.707 70 N CB -0.981 37.507 38.487 0.002 0.000 1.043 70 N HN 1.908 nan 8.380 nan 0.000 0.553 71 G N -1.222 107.581 108.800 0.006 0.000 2.141 71 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.242 71 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.242 71 G C -0.197 174.705 174.900 0.004 0.000 0.982 71 G CA 0.436 45.539 45.100 0.005 0.000 0.662 71 G HN 0.868 nan 8.290 nan 0.000 0.527 72 R N -1.000 119.503 120.500 0.004 0.000 2.651 72 R HA 0.607 4.947 4.340 -0.000 0.000 0.278 72 R C -3.464 172.839 176.300 0.006 0.000 1.010 72 R CA -2.340 53.762 56.100 0.004 0.000 0.896 72 R CB 1.655 31.957 30.300 0.002 0.000 1.211 72 R HN 0.030 nan 8.270 nan 0.000 0.456 73 P HA 0.049 nan 4.420 nan 0.000 0.268 73 P C -0.578 176.729 177.300 0.012 0.000 1.204 73 P CA 0.181 63.288 63.100 0.012 0.000 0.768 73 P CB 0.876 32.584 31.700 0.012 0.000 0.842 74 S N 1.586 117.295 115.700 0.015 0.000 2.592 74 S HA 0.124 4.594 4.470 -0.000 0.000 0.271 74 S C 0.037 174.657 174.600 0.034 0.000 1.326 74 S CA -0.297 57.908 58.200 0.009 0.000 1.024 74 S CB 0.170 63.373 63.200 0.005 0.000 0.921 74 S HN 0.467 nan 8.310 nan 0.000 0.527 75 D N 1.175 121.598 120.400 0.039 0.000 2.351 75 D HA 0.310 4.950 4.640 -0.000 0.000 0.251 75 D C -0.717 175.710 176.300 0.212 0.000 1.137 75 D CA 0.032 54.103 54.000 0.119 0.000 0.879 75 D CB 0.306 41.207 40.800 0.168 0.000 1.181 75 D HN 0.272 nan 8.370 nan 0.000 0.448 76 L N 3.010 124.341 121.223 0.180 0.000 2.334 76 L HA 0.657 4.997 4.340 -0.000 0.000 0.272 76 L C -0.527 176.428 176.870 0.141 0.000 1.020 76 L CA -1.205 53.742 54.840 0.179 0.000 0.812 76 L CB 1.823 43.941 42.059 0.099 0.000 1.264 76 L HN 0.170 nan 8.230 nan 0.000 0.439 77 V N 0.472 120.461 119.914 0.125 0.000 2.876 77 V HA 0.776 4.896 4.120 -0.000 0.000 0.312 77 V C -0.395 175.749 176.094 0.082 0.000 1.085 77 V CA -0.474 61.839 62.300 0.022 0.000 0.945 77 V CB 1.993 33.746 31.823 -0.117 0.000 1.017 77 V HN 0.960 nan 8.190 nan 0.000 0.428 78 S N 1.434 117.180 115.700 0.078 0.000 2.588 78 S HA 0.998 5.468 4.470 -0.000 0.000 0.269 78 S C -0.837 173.868 174.600 0.174 0.000 1.157 78 S CA -0.178 58.128 58.200 0.176 0.000 0.824 78 S CB 2.141 65.471 63.200 0.217 0.000 1.126 78 S HN 2.148 nan 8.310 nan 0.000 0.464 79 A N 0.531 123.508 122.820 0.262 0.000 2.601 79 A HA 0.780 5.100 4.320 -0.000 0.000 0.291 79 A C -1.663 176.064 177.584 0.239 0.000 1.075 79 A CA -0.676 51.494 52.037 0.221 0.000 0.671 79 A CB 1.541 20.604 19.000 0.105 0.000 1.277 79 A HN 0.981 nan 8.150 nan 0.000 0.417 80 Q N 0.468 120.384 119.800 0.194 0.000 2.337 80 Q HA 0.684 5.024 4.340 -0.000 0.000 0.266 80 Q C -1.826 174.210 176.000 0.060 0.000 1.023 80 Q CA -0.641 55.224 55.803 0.104 0.000 0.829 80 Q CB 2.072 30.906 28.738 0.160 0.000 1.306 80 Q HN 1.182 nan 8.270 nan 0.000 0.449 81 V N 5.659 125.594 119.914 0.035 0.000 2.735 81 V HA 0.617 4.737 4.120 -0.000 0.000 0.310 81 V C -1.342 174.769 176.094 0.029 0.000 1.061 81 V CA -0.631 61.689 62.300 0.033 0.000 0.913 81 V CB 1.876 33.708 31.823 0.015 0.000 1.005 81 V HN 0.819 nan 8.190 nan 0.000 0.428 82 I N 7.016 127.586 120.570 0.000 0.000 2.418 82 I HA 0.452 4.622 4.170 -0.000 0.000 0.287 82 I C -0.737 175.378 176.117 -0.003 0.000 1.008 82 I CA -0.549 60.725 61.300 -0.042 0.000 1.104 82 I CB 1.815 39.774 38.000 -0.067 0.000 1.264 82 I HN 0.365 nan 8.210 nan 0.000 0.438 83 L N 4.856 126.086 121.223 0.012 0.000 2.309 83 L HA 0.338 4.678 4.340 -0.000 0.000 0.282 83 L C 1.137 178.002 176.870 -0.008 0.000 1.036 83 L CA -0.463 54.391 54.840 0.022 0.000 0.806 83 L CB 1.579 43.685 42.059 0.079 0.000 1.220 83 L HN 0.746 nan 8.230 nan 0.000 0.429 84 T N 2.231 116.782 114.554 -0.005 0.000 3.799 84 T HA -0.270 4.080 4.350 -0.000 0.000 0.358 84 T C 0.992 175.682 174.700 -0.017 0.000 0.759 84 T CA 1.257 63.351 62.100 -0.009 0.000 1.869 84 T CB -1.180 67.684 68.868 -0.006 0.000 1.837 84 T HN 0.893 nan 8.240 nan 0.000 0.762 85 N N -0.469 118.219 118.700 -0.020 0.000 2.708 85 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 85 N C 0.516 176.006 175.510 -0.035 0.000 1.123 85 N CA 2.121 55.158 53.050 -0.021 0.000 0.739 85 N CB -0.463 38.019 38.487 -0.008 0.000 1.113 85 N HN 0.821 nan 8.380 nan 0.000 0.561 86 E N -1.795 118.368 120.200 -0.061 0.000 2.684 86 E HA 0.163 4.513 4.350 -0.000 0.000 0.204 86 E C -0.217 176.286 176.600 -0.163 0.000 0.900 86 E CA -0.173 56.180 56.400 -0.079 0.000 1.481 86 E CB 0.104 29.772 29.700 -0.053 0.000 1.468 86 E HN 0.225 nan 8.360 nan 0.000 0.778 87 L N 2.796 123.905 121.223 -0.189 0.000 2.272 87 L HA 0.408 4.748 4.340 -0.000 0.000 0.289 87 L C -1.203 175.380 176.870 -0.478 0.000 1.032 87 L CA -0.326 54.322 54.840 -0.320 0.000 0.810 87 L CB 0.853 42.794 42.059 -0.196 0.000 1.205 87 L HN -0.161 nan 8.230 nan 0.000 0.422 88 N N 4.834 123.019 118.700 -0.857 0.000 2.372 88 N HA 0.618 5.358 4.740 -0.000 0.000 0.291 88 N C -1.589 173.256 175.510 -1.109 0.000 1.024 88 N CA -0.060 52.339 53.050 -1.084 0.000 0.873 88 N CB 1.199 38.399 38.487 -2.145 0.000 1.206 88 N HN 0.348 nan 8.380 nan 0.000 0.486 89 F N 0.787 120.444 119.950 -0.488 0.000 2.493 89 F HA 0.674 5.201 4.527 0.000 0.000 0.329 89 F C 0.024 175.658 175.800 -0.275 0.000 1.126 89 F CA -1.092 56.735 58.000 -0.287 0.000 0.937 89 F CB 1.715 40.619 39.000 -0.160 0.000 1.146 89 F HN 0.373 nan 8.300 nan 0.000 0.442 90 A N 5.294 128.047 122.820 -0.111 0.000 2.273 90 A HA 0.842 5.162 4.320 -0.000 0.000 0.315 90 A C -1.120 176.325 177.584 -0.231 0.000 1.256 90 A CA -0.538 51.213 52.037 -0.477 0.000 0.851 90 A CB 0.486 18.781 19.000 -1.176 0.000 1.172 90 A HN 0.800 nan 8.150 nan 0.000 0.508 91 L N 2.900 124.109 121.223 -0.023 0.000 2.346 91 L HA 0.716 5.056 4.340 -0.000 0.000 0.276 91 L C -0.852 176.165 176.870 0.246 0.000 1.006 91 L CA -0.961 53.955 54.840 0.126 0.000 0.817 91 L CB 2.030 44.142 42.059 0.089 0.000 1.272 91 L HN 0.398 nan 8.230 nan 0.000 0.421 92 V N 1.333 121.392 119.914 0.242 0.000 2.638 92 V HA 0.750 4.870 4.120 -0.000 0.000 0.306 92 V C 0.250 176.464 176.094 0.200 0.000 1.052 92 V CA -0.493 61.957 62.300 0.250 0.000 0.885 92 V CB 1.808 33.802 31.823 0.284 0.000 0.999 92 V HN 0.881 nan 8.190 nan 0.000 0.424 93 G N 2.219 111.132 108.800 0.189 0.000 2.511 93 G HA2 0.833 4.793 3.960 -0.000 0.000 0.318 93 G HA3 0.833 4.793 3.960 -0.000 0.000 0.318 93 G C -0.632 174.421 174.900 0.256 0.000 1.210 93 G CA -0.330 44.896 45.100 0.210 0.000 0.969 93 G HN 1.072 nan 8.290 nan 0.000 0.484 94 S N -0.844 114.993 115.700 0.229 0.000 2.537 94 S HA 0.637 5.107 4.470 -0.000 0.000 0.270 94 S C -1.525 173.030 174.600 -0.075 0.000 1.142 94 S CA -0.870 57.417 58.200 0.146 0.000 0.870 94 S CB 2.498 65.760 63.200 0.102 0.000 1.112 94 S HN 0.671 nan 8.310 nan 0.000 0.466 95 E N 0.941 120.969 120.200 -0.287 0.000 2.191 95 E HA 0.461 4.811 4.350 -0.000 0.000 0.263 95 E C -0.596 175.864 176.600 -0.233 0.000 0.881 95 E CA -0.557 55.538 56.400 -0.509 0.000 0.757 95 E CB 1.386 30.337 29.700 -1.249 0.000 1.147 95 E HN 0.707 nan 8.360 nan 0.000 0.414 96 D N 2.460 122.768 120.400 -0.154 0.000 2.369 96 D HA 0.241 4.881 4.640 -0.000 0.000 0.211 96 D C 0.699 176.956 176.300 -0.072 0.000 1.077 96 D CA 0.197 54.149 54.000 -0.081 0.000 0.842 96 D CB 0.553 41.327 40.800 -0.043 0.000 0.947 96 D HN 0.397 nan 8.370 nan 0.000 0.509 97 G N -0.427 108.313 108.800 -0.098 0.000 3.100 97 G HA2 0.375 4.335 3.960 -0.000 0.000 0.174 97 G HA3 0.375 4.335 3.960 -0.000 0.000 0.174 97 G C 0.416 175.275 174.900 -0.069 0.000 1.136 97 G CA 0.101 45.161 45.100 -0.067 0.000 0.881 97 G HN 0.139 nan 8.290 nan 0.000 0.616 98 T N -1.971 112.554 114.554 -0.048 0.000 2.975 98 T HA 0.131 4.481 4.350 -0.000 0.000 0.257 98 T C 1.186 175.874 174.700 -0.020 0.000 1.003 98 T CA 1.203 63.286 62.100 -0.028 0.000 0.932 98 T CB 0.411 69.271 68.868 -0.013 0.000 1.087 98 T HN 0.397 nan 8.240 nan 0.000 0.512 99 D N 1.656 122.038 120.400 -0.030 0.000 2.347 99 D HA -0.031 4.609 4.640 -0.000 0.000 0.213 99 D C 0.365 176.670 176.300 0.009 0.000 0.985 99 D CA 0.055 54.050 54.000 -0.009 0.000 0.879 99 D CB -0.771 40.023 40.800 -0.009 0.000 0.919 99 D HN 0.246 nan 8.370 nan 0.000 0.526 100 N N 1.392 120.079 118.700 -0.023 0.000 2.735 100 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 100 N C 0.119 175.730 175.510 0.169 0.000 1.083 100 N CA 1.193 54.285 53.050 0.070 0.000 0.703 100 N CB -1.504 37.101 38.487 0.197 0.000 1.005 100 N HN 0.631 nan 8.380 nan 0.000 0.550 101 D N -1.352 119.079 120.400 0.051 0.000 2.289 101 D HA -0.123 4.517 4.640 -0.000 0.000 0.207 101 D C 0.729 177.131 176.300 0.170 0.000 0.966 101 D CA 0.379 54.435 54.000 0.093 0.000 0.868 101 D CB -0.384 40.438 40.800 0.037 0.000 0.943 101 D HN 0.509 nan 8.370 nan 0.000 0.514 102 Y N 0.275 120.586 120.300 0.019 0.000 4.324 102 Y HA -0.289 4.261 4.550 -0.000 0.000 0.224 102 Y C 0.677 176.597 175.900 0.033 0.000 1.113 102 Y CA 0.851 58.967 58.100 0.027 0.000 1.887 102 Y CB -2.432 36.043 38.460 0.025 0.000 1.602 102 Y HN 0.368 nan 8.280 nan 0.000 0.654 103 N N -1.821 116.927 118.700 0.079 0.000 2.204 103 N HA 0.053 4.793 4.740 -0.000 0.000 0.219 103 N C 0.681 176.227 175.510 0.059 0.000 1.151 103 N CA 0.590 53.683 53.050 0.071 0.000 0.867 103 N CB 0.166 38.680 38.487 0.045 0.000 1.043 103 N HN 0.228 nan 8.380 nan 0.000 0.516 104 D N 1.096 121.513 120.400 0.029 0.000 2.117 104 D HA -0.012 4.628 4.640 -0.000 0.000 0.197 104 D C 0.233 176.571 176.300 0.064 0.000 0.987 104 D CA 1.211 55.225 54.000 0.024 0.000 0.829 104 D CB 0.097 40.886 40.800 -0.018 0.000 0.961 104 D HN 0.484 nan 8.370 nan 0.000 0.460 105 A N 0.464 123.336 122.820 0.086 0.000 2.356 105 A HA 0.549 4.869 4.320 -0.000 0.000 0.310 105 A C -0.759 176.926 177.584 0.168 0.000 1.075 105 A CA -0.541 51.576 52.037 0.133 0.000 0.746 105 A CB 1.976 21.052 19.000 0.127 0.000 1.221 105 A HN -0.075 nan 8.150 nan 0.000 0.443 106 V N 2.907 122.959 119.914 0.230 0.000 2.448 106 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 106 V C -0.463 175.846 176.094 0.358 0.000 1.025 106 V CA -0.447 62.008 62.300 0.258 0.000 0.859 106 V CB 1.599 33.539 31.823 0.196 0.000 0.988 106 V HN 0.676 nan 8.190 nan 0.000 0.431 107 V N 5.365 125.460 119.914 0.300 0.000 2.540 107 V HA 0.562 4.682 4.120 -0.000 0.000 0.302 107 V C -0.462 175.806 176.094 0.291 0.000 1.035 107 V CA -0.636 61.846 62.300 0.303 0.000 0.873 107 V CB 2.113 34.098 31.823 0.270 0.000 0.992 107 V HN 0.574 nan 8.190 nan 0.000 0.428 108 V N 6.133 126.233 119.914 0.309 0.000 2.444 108 V HA 0.535 4.655 4.120 -0.000 0.000 0.294 108 V C -0.337 175.908 176.094 0.252 0.000 1.022 108 V CA -0.371 62.096 62.300 0.279 0.000 0.850 108 V CB 1.829 33.862 31.823 0.349 0.000 0.992 108 V HN 0.701 nan 8.190 nan 0.000 0.426 109 I N 6.342 127.031 120.570 0.198 0.000 2.404 109 I HA 0.505 4.675 4.170 -0.000 0.000 0.293 109 I C -0.409 175.833 176.117 0.208 0.000 0.992 109 I CA -0.331 61.108 61.300 0.233 0.000 1.149 109 I CB 1.679 39.750 38.000 0.119 0.000 1.315 109 I HN 0.766 nan 8.210 nan 0.000 0.446 110 N N 6.676 125.523 118.700 0.245 0.000 2.225 110 N HA 0.529 5.269 4.740 -0.000 0.000 0.298 110 N C -1.706 173.948 175.510 0.241 0.000 1.076 110 N CA -0.690 52.374 53.050 0.023 0.000 0.792 110 N CB 2.374 40.776 38.487 -0.143 0.000 1.498 110 N HN 0.735 nan 8.380 nan 0.000 0.474 111 W N 0.051 121.260 121.300 -0.152 0.000 3.146 111 W HA 0.654 5.314 4.660 0.000 0.000 0.319 111 W C -3.156 173.289 176.519 -0.124 0.000 1.258 111 W CA -1.556 55.745 57.345 -0.072 0.000 1.189 111 W CB 0.430 29.893 29.460 0.005 0.000 1.412 111 W HN 0.290 nan 8.180 nan 0.000 0.567 112 P HA 0.312 nan 4.420 nan 0.000 0.276 112 P C -0.527 176.833 177.300 0.100 0.000 1.252 112 P CA -0.076 63.147 63.100 0.205 0.000 0.802 112 P CB 1.586 33.366 31.700 0.133 0.000 1.035 113 L N -0.413 120.878 121.223 0.112 0.000 2.397 113 L HA 0.757 5.096 4.340 -0.000 0.000 0.266 113 L C 1.107 178.001 176.870 0.040 0.000 1.040 113 L CA -0.378 54.499 54.840 0.061 0.000 0.800 113 L CB 0.505 42.601 42.059 0.061 0.000 1.324 113 L HN 0.751 nan 8.230 nan 0.000 0.469 114 G N 0.000 108.815 108.800 0.024 0.000 5.446 114 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 114 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 114 G CA 0.000 45.111 45.100 0.018 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925