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 2jdy_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSNTQTVNV 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 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 T N 2.927 117.459 114.554 -0.036 0.000 2.928 2 T HA 0.417 4.735 4.350 -0.054 0.000 0.305 2 T C -0.136 174.518 174.700 -0.077 0.000 1.035 2 T CA 0.427 62.494 62.100 -0.055 0.000 1.145 2 T CB 0.102 68.931 68.868 -0.066 0.000 0.963 2 T HN 0.511 nan 8.240 nan 0.000 0.545 3 Q N 0.721 120.470 119.800 -0.085 0.000 2.451 3 Q HA 0.539 4.847 4.340 -0.054 0.000 0.281 3 Q C 0.942 176.837 176.000 -0.175 0.000 1.099 3 Q CA -0.454 55.284 55.803 -0.108 0.000 0.806 3 Q CB 2.042 30.761 28.738 -0.031 0.000 1.419 3 Q HN 0.964 nan 8.270 nan 0.000 0.427 4 G N 0.057 108.680 108.800 -0.295 0.000 2.148 4 G HA2 -0.230 3.698 3.960 -0.054 0.000 0.254 4 G HA3 -0.230 3.698 3.960 -0.054 0.000 0.254 4 G C -0.198 174.299 174.900 -0.670 0.000 0.981 4 G CA 0.326 45.209 45.100 -0.362 0.000 0.670 4 G HN 0.325 nan 8.290 nan 0.000 0.528 5 V N 0.549 119.961 119.914 -0.836 0.000 2.417 5 V HA 0.823 4.910 4.120 -0.054 0.000 0.291 5 V C -0.373 175.232 176.094 -0.815 0.000 1.024 5 V CA -0.680 61.243 62.300 -0.628 0.000 0.861 5 V CB 1.280 32.928 31.823 -0.291 0.000 0.985 5 V HN 0.246 nan 8.190 nan 0.000 0.436 6 F N 1.005 120.931 119.950 -0.040 0.000 2.569 6 F HA 0.518 5.019 4.527 -0.045 0.000 0.312 6 F C 0.405 176.142 175.800 -0.105 0.000 1.109 6 F CA -0.742 57.233 58.000 -0.043 0.000 0.919 6 F CB 2.127 41.108 39.000 -0.030 0.000 1.211 6 F HN 0.256 nan 8.300 nan 0.000 0.446 7 T N 4.628 119.247 114.554 0.107 0.000 2.762 7 T HA 0.514 4.831 4.350 -0.054 0.000 0.303 7 T C -0.141 174.515 174.700 -0.073 0.000 0.977 7 T CA -0.338 61.759 62.100 -0.005 0.000 0.961 7 T CB 0.042 68.916 68.868 0.010 0.000 0.944 7 T HN 0.159 nan 8.240 nan 0.000 0.481 8 L N 5.542 126.598 121.223 -0.278 0.000 2.439 8 L HA 0.465 4.772 4.340 -0.054 0.000 0.259 8 L C -1.753 174.938 176.870 -0.297 0.000 1.129 8 L CA -2.215 52.297 54.840 -0.547 0.000 0.803 8 L CB -0.122 41.358 42.059 -0.966 0.000 1.161 8 L HN 0.350 nan 8.230 nan 0.000 0.462 9 P HA 0.078 nan 4.420 nan 0.000 0.266 9 P C -0.974 176.244 177.300 -0.137 0.000 1.195 9 P CA -0.348 62.683 63.100 -0.115 0.000 0.768 9 P CB 0.375 32.054 31.700 -0.034 0.000 0.838 10 A N 3.318 126.095 122.820 -0.072 0.000 2.425 10 A HA 0.109 4.397 4.320 -0.054 0.000 0.242 10 A C 0.883 178.446 177.584 -0.036 0.000 1.077 10 A CA -0.225 51.780 52.037 -0.055 0.000 0.781 10 A CB -0.654 18.327 19.000 -0.031 0.000 1.020 10 A HN 0.724 nan 8.150 nan 0.000 0.494 11 N N -0.092 118.595 118.700 -0.021 0.000 2.727 11 N HA -0.134 4.573 4.740 -0.054 0.000 0.249 11 N C -0.557 174.954 175.510 0.003 0.000 1.048 11 N CA 1.628 54.676 53.050 -0.003 0.000 0.714 11 N CB -1.420 37.066 38.487 -0.002 0.000 0.959 11 N HN 0.694 nan 8.380 nan 0.000 0.544 12 T N 0.603 115.159 114.554 0.004 0.000 2.848 12 T HA 0.339 4.657 4.350 -0.054 0.000 0.285 12 T C 0.544 175.291 174.700 0.078 0.000 0.995 12 T CA -0.719 61.390 62.100 0.016 0.000 0.970 12 T CB 1.975 70.812 68.868 -0.052 0.000 0.976 12 T HN 0.037 nan 8.240 nan 0.000 0.441 13 R N 2.269 122.810 120.500 0.068 0.000 2.491 13 R HA 0.486 4.794 4.340 -0.054 0.000 0.283 13 R C -0.546 175.853 176.300 0.166 0.000 1.072 13 R CA -0.076 56.051 56.100 0.045 0.000 1.048 13 R CB 0.216 30.521 30.300 0.009 0.000 0.983 13 R HN 0.642 nan 8.270 nan 0.000 0.450 14 F N -1.791 118.164 119.950 0.007 0.000 2.626 14 F HA 0.663 5.155 4.527 -0.059 0.000 0.311 14 F C -0.164 175.680 175.800 0.073 0.000 1.088 14 F CA -1.404 56.638 58.000 0.069 0.000 0.949 14 F CB 1.092 40.101 39.000 0.014 0.000 1.322 14 F HN 0.467 nan 8.300 nan 0.000 0.461 15 G N 0.729 109.666 108.800 0.230 0.000 2.377 15 G HA2 0.550 4.477 3.960 -0.054 0.000 0.299 15 G HA3 0.550 4.477 3.960 -0.054 0.000 0.299 15 G C -1.803 173.271 174.900 0.290 0.000 1.150 15 G CA -0.935 44.239 45.100 0.123 0.000 0.847 15 G HN 1.028 nan 8.290 nan 0.000 0.501 16 V N 1.445 121.488 119.914 0.215 0.000 2.638 16 V HA 0.821 4.908 4.120 -0.054 0.000 0.306 16 V C -0.612 175.613 176.094 0.218 0.000 1.052 16 V CA -0.356 62.140 62.300 0.327 0.000 0.885 16 V CB 2.203 34.302 31.823 0.461 0.000 0.999 16 V HN 0.853 nan 8.190 nan 0.000 0.424 17 T N 5.834 120.474 114.554 0.143 0.000 2.916 17 T HA 0.824 5.142 4.350 -0.054 0.000 0.298 17 T C -0.600 173.995 174.700 -0.174 0.000 1.031 17 T CA -0.057 61.952 62.100 -0.151 0.000 0.993 17 T CB 1.637 70.406 68.868 -0.166 0.000 1.045 17 T HN 1.172 nan 8.240 nan 0.000 0.454 18 A N 2.628 125.205 122.820 -0.406 0.000 2.365 18 A HA 0.933 5.221 4.320 -0.054 0.000 0.318 18 A C -1.423 175.868 177.584 -0.487 0.000 1.091 18 A CA -0.664 51.257 52.037 -0.193 0.000 0.763 18 A CB 0.764 19.847 19.000 0.138 0.000 1.248 18 A HN 0.677 nan 8.150 nan 0.000 0.442 19 F N 0.563 120.543 119.950 0.051 0.000 2.563 19 F HA 0.712 5.209 4.527 -0.050 0.000 0.316 19 F C 0.526 176.351 175.800 0.042 0.000 1.076 19 F CA -0.502 57.516 58.000 0.030 0.000 0.921 19 F CB 2.452 41.469 39.000 0.030 0.000 1.209 19 F HN 0.709 nan 8.300 nan 0.000 0.462 20 A N 2.008 124.946 122.820 0.197 0.000 2.342 20 A HA 0.722 5.010 4.320 -0.054 0.000 0.323 20 A C -0.729 176.920 177.584 0.108 0.000 1.125 20 A CA -0.645 51.468 52.037 0.126 0.000 0.785 20 A CB 0.731 19.778 19.000 0.079 0.000 1.221 20 A HN 0.799 nan 8.150 nan 0.000 0.463 21 N N 1.280 120.029 118.700 0.081 0.000 2.697 21 N HA 0.294 5.001 4.740 -0.054 0.000 0.253 21 N C -1.311 174.220 175.510 0.034 0.000 1.604 21 N CA 0.024 53.106 53.050 0.054 0.000 0.772 21 N CB 1.428 39.944 38.487 0.049 0.000 1.267 21 N HN 0.569 nan 8.380 nan 0.000 0.510 22 S N -0.574 115.144 115.700 0.030 0.000 2.565 22 S HA 0.244 4.681 4.470 -0.054 0.000 0.269 22 S C 0.869 175.478 174.600 0.015 0.000 1.153 22 S CA -0.349 57.861 58.200 0.016 0.000 0.835 22 S CB 1.124 64.332 63.200 0.013 0.000 1.122 22 S HN 0.265 nan 8.310 nan 0.000 0.462 23 S N 2.291 117.996 115.700 0.009 0.000 2.453 23 S HA 0.095 4.533 4.470 -0.054 0.000 0.231 23 S C 0.491 175.097 174.600 0.009 0.000 1.005 23 S CA 0.319 58.525 58.200 0.008 0.000 0.949 23 S CB -0.518 62.685 63.200 0.005 0.000 0.774 23 S HN 0.622 nan 8.310 nan 0.000 0.510 24 N N 2.470 121.174 118.700 0.008 0.000 2.529 24 N HA 0.232 4.940 4.740 -0.054 0.000 0.278 24 N C -0.754 174.766 175.510 0.016 0.000 1.146 24 N CA 0.151 53.206 53.050 0.009 0.000 0.980 24 N CB 0.983 39.473 38.487 0.004 0.000 1.124 24 N HN 0.179 nan 8.380 nan 0.000 0.458 25 T N 2.913 117.477 114.554 0.017 0.000 2.867 25 T HA 0.034 4.352 4.350 -0.054 0.000 0.297 25 T C 0.447 175.164 174.700 0.028 0.000 0.989 25 T CA -0.164 61.951 62.100 0.024 0.000 1.159 25 T CB 0.271 69.152 68.868 0.021 0.000 0.928 25 T HN 0.154 nan 8.240 nan 0.000 0.538 26 Q N 2.366 122.190 119.800 0.039 0.000 2.235 26 Q HA 0.403 4.710 4.340 -0.054 0.000 0.250 26 Q C -0.226 175.808 176.000 0.056 0.000 0.909 26 Q CA -0.243 55.589 55.803 0.048 0.000 0.910 26 Q CB 1.541 30.318 28.738 0.065 0.000 1.223 26 Q HN 0.554 nan 8.270 nan 0.000 0.432 27 T N 1.335 115.919 114.554 0.050 0.000 2.815 27 T HA 0.434 4.751 4.350 -0.054 0.000 0.289 27 T C -0.401 174.328 174.700 0.049 0.000 1.000 27 T CA -0.469 61.660 62.100 0.048 0.000 0.958 27 T CB 1.086 69.970 68.868 0.026 0.000 0.944 27 T HN 0.216 nan 8.240 nan 0.000 0.442 28 V N 5.036 124.987 119.914 0.061 0.000 2.384 28 V HA 0.438 4.526 4.120 -0.054 0.000 0.287 28 V C -0.139 175.915 176.094 -0.068 0.000 1.020 28 V CA -0.987 61.341 62.300 0.047 0.000 0.850 28 V CB 1.290 33.204 31.823 0.152 0.000 0.987 28 V HN 0.763 nan 8.190 nan 0.000 0.436 29 N N 3.296 121.963 118.700 -0.055 0.000 2.400 29 N HA 0.533 5.241 4.740 -0.054 0.000 0.288 29 N C -0.939 174.527 175.510 -0.074 0.000 1.024 29 N CA -0.313 52.678 53.050 -0.099 0.000 0.894 29 N CB 2.546 40.999 38.487 -0.056 0.000 1.173 29 N HN 0.381 nan 8.380 nan 0.000 0.487 30 V N 3.300 123.143 119.914 -0.118 0.000 2.357 30 V HA 0.389 4.476 4.120 -0.054 0.000 0.284 30 V C -0.150 175.943 176.094 -0.002 0.000 1.018 30 V CA -0.734 61.552 62.300 -0.023 0.000 0.841 30 V CB 1.173 32.991 31.823 -0.009 0.000 0.991 30 V HN 0.415 nan 8.190 nan 0.000 0.437 31 L N 5.671 126.909 121.223 0.026 0.000 2.295 31 L HA 0.630 4.938 4.340 -0.054 0.000 0.285 31 L C -0.184 176.713 176.870 0.045 0.000 1.035 31 L CA -0.104 54.747 54.840 0.018 0.000 0.806 31 L CB 1.911 43.971 42.059 0.001 0.000 1.214 31 L HN 0.399 nan 8.230 nan 0.000 0.426 32 V N 3.440 123.381 119.914 0.045 0.000 2.444 32 V HA 0.380 4.468 4.120 -0.054 0.000 0.294 32 V C 0.195 176.302 176.094 0.022 0.000 1.022 32 V CA -0.792 61.542 62.300 0.055 0.000 0.850 32 V CB 1.428 33.313 31.823 0.103 0.000 0.992 32 V HN 0.841 nan 8.190 nan 0.000 0.426 33 N N 5.001 123.705 118.700 0.006 0.000 2.714 33 N HA -0.213 4.495 4.740 -0.054 0.000 0.253 33 N C 0.684 176.191 175.510 -0.006 0.000 1.024 33 N CA 1.091 54.139 53.050 -0.004 0.000 0.726 33 N CB -0.885 37.601 38.487 -0.002 0.000 0.908 33 N HN 0.929 nan 8.380 nan 0.000 0.542 34 N N -1.819 116.876 118.700 -0.008 0.000 2.753 34 N HA -0.220 4.487 4.740 -0.054 0.000 0.251 34 N C -1.138 174.367 175.510 -0.009 0.000 1.097 34 N CA 1.492 54.535 53.050 -0.011 0.000 0.786 34 N CB -0.593 37.886 38.487 -0.013 0.000 1.137 34 N HN 0.663 nan 8.380 nan 0.000 0.566 35 E N 0.286 120.482 120.200 -0.006 0.000 2.266 35 E HA 0.294 4.611 4.350 -0.054 0.000 0.268 35 E C -0.221 176.372 176.600 -0.010 0.000 0.879 35 E CA -0.429 55.966 56.400 -0.008 0.000 0.762 35 E CB 1.344 31.039 29.700 -0.007 0.000 1.199 35 E HN -0.076 nan 8.360 nan 0.000 0.422 36 T N 1.827 116.370 114.554 -0.019 0.000 2.829 36 T HA 0.204 4.522 4.350 -0.054 0.000 0.293 36 T C 0.868 175.546 174.700 -0.036 0.000 0.970 36 T CA 0.312 62.393 62.100 -0.032 0.000 1.168 36 T CB 0.658 69.501 68.868 -0.042 0.000 0.911 36 T HN 0.580 nan 8.240 nan 0.000 0.535 37 A N 2.725 125.520 122.820 -0.041 0.000 2.127 37 A HA 0.739 5.026 4.320 -0.054 0.000 0.204 37 A C 0.969 178.500 177.584 -0.087 0.000 1.243 37 A CA 0.346 52.358 52.037 -0.042 0.000 0.887 37 A CB 0.454 19.451 19.000 -0.006 0.000 0.933 37 A HN 0.942 nan 8.150 nan 0.000 0.479 38 A N -1.237 121.488 122.820 -0.158 0.000 2.594 38 A HA 0.674 4.961 4.320 -0.054 0.000 0.295 38 A C -0.850 176.467 177.584 -0.446 0.000 1.071 38 A CA -0.277 51.578 52.037 -0.303 0.000 0.685 38 A CB 1.027 19.786 19.000 -0.403 0.000 1.285 38 A HN 0.127 nan 8.150 nan 0.000 0.405 39 T N 1.750 116.019 114.554 -0.476 0.000 2.937 39 T HA 0.648 4.965 4.350 -0.054 0.000 0.297 39 T C -1.349 173.182 174.700 -0.282 0.000 0.991 39 T CA -0.046 61.829 62.100 -0.375 0.000 0.990 39 T CB 0.314 69.097 68.868 -0.143 0.000 0.991 39 T HN 0.380 nan 8.240 nan 0.000 0.440 40 F N 1.173 121.126 119.950 0.005 0.000 2.538 40 F HA 0.862 5.357 4.527 -0.054 0.000 0.325 40 F C 0.650 176.449 175.800 -0.001 0.000 1.066 40 F CA -1.242 56.755 58.000 -0.006 0.000 0.946 40 F CB 2.090 41.080 39.000 -0.018 0.000 1.199 40 F HN 0.483 nan 8.300 nan 0.000 0.473 41 S N -0.150 115.670 115.700 0.201 0.000 2.547 41 S HA 0.878 5.315 4.470 -0.054 0.000 0.270 41 S C -0.756 173.887 174.600 0.072 0.000 1.150 41 S CA 0.014 58.279 58.200 0.108 0.000 0.850 41 S CB 1.729 64.973 63.200 0.073 0.000 1.118 41 S HN 1.368 nan 8.310 nan 0.000 0.461 42 G N 1.733 110.565 108.800 0.054 0.000 2.322 42 G HA2 0.466 4.394 3.960 -0.054 0.000 0.295 42 G HA3 0.466 4.394 3.960 -0.054 0.000 0.295 42 G C -2.400 172.521 174.900 0.034 0.000 1.369 42 G CA -0.389 44.732 45.100 0.034 0.000 0.821 42 G HN 0.635 nan 8.290 nan 0.000 0.536 43 Q N 0.161 119.978 119.800 0.027 0.000 2.269 43 Q HA 0.647 4.954 4.340 -0.054 0.000 0.263 43 Q C -1.522 174.494 176.000 0.026 0.000 0.983 43 Q CA -0.535 55.284 55.803 0.027 0.000 0.777 43 Q CB 1.662 30.413 28.738 0.021 0.000 1.273 43 Q HN 0.997 nan 8.270 nan 0.000 0.440 44 S N 1.465 117.185 115.700 0.033 0.000 2.537 44 S HA 0.484 4.922 4.470 -0.054 0.000 0.271 44 S C 0.001 174.623 174.600 0.035 0.000 1.148 44 S CA 0.044 58.263 58.200 0.033 0.000 0.868 44 S CB 1.351 64.575 63.200 0.040 0.000 1.115 44 S HN 0.601 nan 8.310 nan 0.000 0.461 45 T N 0.501 115.072 114.554 0.029 0.000 3.145 45 T HA 0.312 4.629 4.350 -0.054 0.000 0.255 45 T C 0.353 175.070 174.700 0.028 0.000 1.039 45 T CA -0.087 62.029 62.100 0.027 0.000 0.928 45 T CB -0.464 68.415 68.868 0.018 0.000 1.029 45 T HN 0.392 nan 8.240 nan 0.000 0.554 46 N N 1.580 120.301 118.700 0.036 0.000 2.433 46 N HA 0.212 4.920 4.740 -0.054 0.000 0.270 46 N C -0.048 175.496 175.510 0.056 0.000 1.354 46 N CA -0.281 52.790 53.050 0.036 0.000 0.889 46 N CB -0.349 38.154 38.487 0.028 0.000 1.285 46 N HN 0.218 nan 8.380 nan 0.000 0.503 47 N N -0.414 118.334 118.700 0.080 0.000 2.776 47 N HA -0.192 4.515 4.740 -0.054 0.000 0.249 47 N C -0.731 174.902 175.510 0.205 0.000 1.111 47 N CA 0.756 53.892 53.050 0.142 0.000 0.711 47 N CB -1.335 37.201 38.487 0.082 0.000 1.065 47 N HN 0.439 nan 8.380 nan 0.000 0.556 48 A N -0.390 122.505 122.820 0.126 0.000 2.540 48 A HA 0.305 4.592 4.320 -0.054 0.000 0.239 48 A C 0.737 178.347 177.584 0.044 0.000 1.061 48 A CA 0.212 52.295 52.037 0.077 0.000 0.758 48 A CB 0.441 19.462 19.000 0.035 0.000 0.991 48 A HN 0.359 nan 8.150 nan 0.000 0.502 49 V N 5.705 125.592 119.914 -0.045 0.000 2.287 49 V HA 0.007 4.094 4.120 -0.054 0.000 0.246 49 V C 1.441 177.380 176.094 -0.259 0.000 1.165 49 V CA 0.712 62.841 62.300 -0.284 0.000 1.088 49 V CB -0.839 30.818 31.823 -0.277 0.000 1.242 49 V HN 0.828 nan 8.190 nan 0.000 0.497 50 I N 1.161 121.587 120.570 -0.240 0.000 2.830 50 I HA 0.397 4.534 4.170 -0.054 0.000 0.263 50 I C 0.919 176.870 176.117 -0.278 0.000 1.230 50 I CA 0.825 62.028 61.300 -0.161 0.000 1.480 50 I CB -0.034 37.939 38.000 -0.045 0.000 1.095 50 I HN 0.557 nan 8.210 nan 0.000 0.455 51 G N -0.337 108.104 108.800 -0.599 0.000 2.616 51 G HA2 0.483 4.410 3.960 -0.054 0.000 0.294 51 G HA3 0.483 4.410 3.960 -0.054 0.000 0.294 51 G C -1.427 172.675 174.900 -1.330 0.000 1.489 51 G CA -0.117 44.313 45.100 -1.117 0.000 0.836 51 G HN 0.052 nan 8.290 nan 0.000 0.527 52 T N -0.665 113.312 114.554 -0.961 0.000 2.982 52 T HA 0.721 5.038 4.350 -0.054 0.000 0.321 52 T C -1.313 173.268 174.700 -0.198 0.000 1.229 52 T CA -0.386 61.401 62.100 -0.522 0.000 1.044 52 T CB 1.934 70.617 68.868 -0.309 0.000 1.184 52 T HN 0.901 nan 8.240 nan 0.000 0.477 53 Q N 2.504 122.306 119.800 0.003 0.000 2.426 53 Q HA 0.629 4.937 4.340 -0.054 0.000 0.278 53 Q C -1.956 174.028 176.000 -0.026 0.000 1.007 53 Q CA -0.775 55.066 55.803 0.064 0.000 0.850 53 Q CB 2.233 31.119 28.738 0.247 0.000 1.427 53 Q HN 0.566 nan 8.270 nan 0.000 0.391 54 V N 4.254 124.115 119.914 -0.088 0.000 2.407 54 V HA 0.526 4.613 4.120 -0.054 0.000 0.278 54 V C -0.232 175.686 176.094 -0.295 0.000 1.037 54 V CA -0.268 61.918 62.300 -0.190 0.000 0.900 54 V CB 1.067 32.819 31.823 -0.118 0.000 0.983 54 V HN 0.650 nan 8.190 nan 0.000 0.459 55 L N 3.695 124.549 121.223 -0.615 0.000 2.283 55 L HA 0.623 4.930 4.340 -0.054 0.000 0.259 55 L C -0.244 176.290 176.870 -0.560 0.000 1.027 55 L CA -0.734 53.736 54.840 -0.615 0.000 0.828 55 L CB 2.277 43.887 42.059 -0.748 0.000 1.380 55 L HN 0.534 nan 8.230 nan 0.000 0.425 56 N N -0.300 118.274 118.700 -0.210 0.000 2.399 56 N HA 0.124 4.832 4.740 -0.054 0.000 0.295 56 N C 0.581 176.198 175.510 0.178 0.000 1.048 56 N CA -0.075 52.966 53.050 -0.015 0.000 0.886 56 N CB 2.044 40.523 38.487 -0.015 0.000 1.185 56 N HN 0.691 nan 8.380 nan 0.000 0.487 57 S N 1.826 117.681 115.700 0.257 0.000 2.515 57 S HA 0.127 4.564 4.470 -0.054 0.000 0.231 57 S C 1.168 175.800 174.600 0.053 0.000 0.987 57 S CA 0.565 58.871 58.200 0.176 0.000 0.936 57 S CB -0.605 62.561 63.200 -0.057 0.000 0.766 57 S HN 1.023 nan 8.310 nan 0.000 0.528 58 G N 1.252 110.076 108.800 0.040 0.000 2.693 58 G HA2 -0.281 3.647 3.960 -0.054 0.000 0.226 58 G HA3 -0.281 3.647 3.960 -0.054 0.000 0.226 58 G C 0.721 175.618 174.900 -0.005 0.000 1.354 58 G CA 0.471 45.580 45.100 0.015 0.000 0.873 58 G HN 1.171 nan 8.290 nan 0.000 0.562 59 S N -1.028 114.668 115.700 -0.007 0.000 2.387 59 S HA -0.024 4.414 4.470 -0.054 0.000 0.226 59 S C 2.495 177.084 174.600 -0.018 0.000 1.026 59 S CA 2.267 60.460 58.200 -0.011 0.000 0.972 59 S CB -0.444 62.752 63.200 -0.008 0.000 0.814 59 S HN 2.168 nan 8.310 nan 0.000 0.477 60 S N 0.346 116.033 115.700 -0.021 0.000 2.501 60 S HA 0.434 4.872 4.470 -0.054 0.000 0.220 60 S C 1.801 176.373 174.600 -0.046 0.000 0.997 60 S CA 0.531 58.714 58.200 -0.028 0.000 0.919 60 S CB -0.655 62.530 63.200 -0.025 0.000 0.778 60 S HN 1.425 nan 8.310 nan 0.000 0.523 61 G N 1.629 110.393 108.800 -0.060 0.000 2.189 61 G HA2 -0.344 3.584 3.960 -0.054 0.000 0.267 61 G HA3 -0.344 3.584 3.960 -0.054 0.000 0.267 61 G C 0.007 174.827 174.900 -0.133 0.000 0.975 61 G CA 0.547 45.578 45.100 -0.114 0.000 0.644 61 G HN 0.729 nan 8.290 nan 0.000 0.537 62 K N 0.631 120.982 120.400 -0.081 0.000 2.349 62 K HA 0.481 4.768 4.320 -0.054 0.000 0.289 62 K C -0.242 176.314 176.600 -0.072 0.000 1.064 62 K CA -0.334 55.911 56.287 -0.070 0.000 0.947 62 K CB 0.577 33.049 32.500 -0.046 0.000 1.007 62 K HN 0.044 nan 8.250 nan 0.000 0.478 63 V N 4.990 124.854 119.914 -0.084 0.000 2.487 63 V HA 0.260 4.348 4.120 -0.054 0.000 0.298 63 V C -0.585 175.518 176.094 0.015 0.000 1.028 63 V CA -0.774 61.492 62.300 -0.057 0.000 0.860 63 V CB 1.502 33.176 31.823 -0.249 0.000 0.991 63 V HN 0.808 nan 8.190 nan 0.000 0.427 64 Q N 3.308 123.120 119.800 0.020 0.000 2.337 64 Q HA 0.704 5.012 4.340 -0.054 0.000 0.270 64 Q C -1.853 174.176 176.000 0.048 0.000 1.043 64 Q CA -0.505 55.294 55.803 -0.007 0.000 0.794 64 Q CB 2.411 31.124 28.738 -0.041 0.000 1.281 64 Q HN 0.570 nan 8.270 nan 0.000 0.446 65 V N 4.158 124.112 119.914 0.067 0.000 2.398 65 V HA 0.388 4.475 4.120 -0.054 0.000 0.286 65 V C -0.542 175.584 176.094 0.054 0.000 1.026 65 V CA -0.463 61.898 62.300 0.102 0.000 0.868 65 V CB 1.551 33.499 31.823 0.209 0.000 0.982 65 V HN 0.816 nan 8.190 nan 0.000 0.443 66 Q N 3.103 122.927 119.800 0.041 0.000 2.356 66 Q HA 0.742 5.050 4.340 -0.054 0.000 0.270 66 Q C -1.515 174.508 176.000 0.039 0.000 1.058 66 Q CA -0.698 55.122 55.803 0.029 0.000 0.802 66 Q CB 3.059 31.802 28.738 0.008 0.000 1.303 66 Q HN 0.557 nan 8.270 nan 0.000 0.444 67 V N 1.607 121.548 119.914 0.044 0.000 2.588 67 V HA 0.678 4.765 4.120 -0.054 0.000 0.304 67 V C -0.557 175.556 176.094 0.031 0.000 1.042 67 V CA -0.518 61.811 62.300 0.049 0.000 0.877 67 V CB 1.792 33.657 31.823 0.069 0.000 0.996 67 V HN 0.929 nan 8.190 nan 0.000 0.425 68 S N 3.002 118.718 115.700 0.026 0.000 2.588 68 S HA 0.831 5.268 4.470 -0.054 0.000 0.275 68 S C -1.287 173.323 174.600 0.017 0.000 1.130 68 S CA -0.818 57.392 58.200 0.017 0.000 0.855 68 S CB 2.136 65.342 63.200 0.011 0.000 1.116 68 S HN 0.414 nan 8.310 nan 0.000 0.472 69 V N 2.931 122.851 119.914 0.010 0.000 2.349 69 V HA 0.455 4.542 4.120 -0.054 0.000 0.284 69 V C -0.366 175.732 176.094 0.007 0.000 1.014 69 V CA -0.806 61.500 62.300 0.009 0.000 0.826 69 V CB 0.513 32.338 31.823 0.004 0.000 1.009 69 V HN 1.031 nan 8.190 nan 0.000 0.431 70 N N 4.661 123.366 118.700 0.009 0.000 2.686 70 N HA -0.241 4.466 4.740 -0.054 0.000 0.261 70 N C 1.263 176.775 175.510 0.004 0.000 1.001 70 N CA 1.253 54.306 53.050 0.006 0.000 0.764 70 N CB -0.755 37.735 38.487 0.005 0.000 0.898 70 N HN 1.417 nan 8.380 nan 0.000 0.544 71 G N -0.354 108.449 108.800 0.004 0.000 2.267 71 G HA2 -0.393 3.534 3.960 -0.054 0.000 0.257 71 G HA3 -0.393 3.534 3.960 -0.054 0.000 0.257 71 G C 0.136 175.038 174.900 0.002 0.000 0.998 71 G CA 0.587 45.689 45.100 0.003 0.000 0.620 71 G HN 0.669 nan 8.290 nan 0.000 0.529 72 R N 2.159 122.660 120.500 0.003 0.000 2.242 72 R HA 0.430 4.738 4.340 -0.054 0.000 0.334 72 R C -2.183 174.119 176.300 0.003 0.000 1.071 72 R CA -1.575 54.526 56.100 0.002 0.000 0.922 72 R CB 0.707 31.007 30.300 -0.001 0.000 1.023 72 R HN 0.158 nan 8.270 nan 0.000 0.458 73 P HA 0.021 nan 4.420 nan 0.000 0.268 73 P C -0.817 176.488 177.300 0.008 0.000 1.204 73 P CA 0.056 63.161 63.100 0.008 0.000 0.768 73 P CB 1.229 32.934 31.700 0.009 0.000 0.842 74 S N 1.455 117.161 115.700 0.011 0.000 2.632 74 S HA 0.164 4.601 4.470 -0.054 0.000 0.271 74 S C 0.004 174.620 174.600 0.026 0.000 1.260 74 S CA -0.311 57.890 58.200 0.002 0.000 1.010 74 S CB 0.331 63.530 63.200 -0.002 0.000 0.965 74 S HN 0.482 nan 8.310 nan 0.000 0.534 75 D N 1.131 121.547 120.400 0.026 0.000 2.351 75 D HA 0.336 4.943 4.640 -0.054 0.000 0.251 75 D C -0.773 175.656 176.300 0.214 0.000 1.137 75 D CA -0.005 54.064 54.000 0.115 0.000 0.879 75 D CB 0.331 41.232 40.800 0.168 0.000 1.181 75 D HN 0.265 nan 8.370 nan 0.000 0.448 76 L N 3.253 124.591 121.223 0.191 0.000 2.331 76 L HA 0.623 4.931 4.340 -0.054 0.000 0.275 76 L C -0.347 176.620 176.870 0.162 0.000 1.022 76 L CA -1.264 53.688 54.840 0.186 0.000 0.812 76 L CB 1.682 43.801 42.059 0.100 0.000 1.257 76 L HN 0.259 nan 8.230 nan 0.000 0.435 77 V N -0.697 119.308 119.914 0.151 0.000 2.789 77 V HA 0.945 5.033 4.120 -0.054 0.000 0.311 77 V C -0.393 175.760 176.094 0.099 0.000 1.073 77 V CA -0.449 61.878 62.300 0.045 0.000 0.921 77 V CB 1.625 33.389 31.823 -0.098 0.000 1.009 77 V HN 0.892 nan 8.190 nan 0.000 0.426 78 S N 1.653 117.408 115.700 0.092 0.000 2.588 78 S HA 1.023 5.461 4.470 -0.054 0.000 0.269 78 S C -0.603 174.115 174.600 0.197 0.000 1.157 78 S CA -0.258 58.061 58.200 0.199 0.000 0.824 78 S CB 1.654 64.995 63.200 0.236 0.000 1.126 78 S HN 2.626 nan 8.310 nan 0.000 0.464 79 A N 0.592 123.586 122.820 0.291 0.000 2.608 79 A HA 0.771 5.058 4.320 -0.054 0.000 0.292 79 A C -1.605 176.125 177.584 0.243 0.000 1.066 79 A CA -0.668 51.510 52.037 0.235 0.000 0.676 79 A CB 1.613 20.680 19.000 0.112 0.000 1.277 79 A HN 0.943 nan 8.150 nan 0.000 0.413 80 Q N 0.732 120.651 119.800 0.198 0.000 2.309 80 Q HA 0.715 5.022 4.340 -0.054 0.000 0.264 80 Q C -1.778 174.258 176.000 0.059 0.000 1.008 80 Q CA -0.604 55.259 55.803 0.100 0.000 0.853 80 Q CB 1.956 30.790 28.738 0.159 0.000 1.314 80 Q HN 0.678 nan 8.270 nan 0.000 0.448 81 V N 5.102 125.036 119.914 0.032 0.000 2.656 81 V HA 0.522 4.609 4.120 -0.054 0.000 0.307 81 V C -0.590 175.519 176.094 0.025 0.000 1.051 81 V CA -0.661 61.657 62.300 0.031 0.000 0.893 81 V CB 1.984 33.814 31.823 0.011 0.000 0.999 81 V HN 0.723 nan 8.190 nan 0.000 0.426 82 I N 5.297 125.865 120.570 -0.002 0.000 2.418 82 I HA 0.483 4.620 4.170 -0.054 0.000 0.287 82 I C -0.727 175.387 176.117 -0.005 0.000 1.008 82 I CA -0.447 60.828 61.300 -0.042 0.000 1.104 82 I CB 1.699 39.661 38.000 -0.063 0.000 1.264 82 I HN 0.304 nan 8.210 nan 0.000 0.438 83 L N 4.826 126.057 121.223 0.012 0.000 2.322 83 L HA 0.325 4.633 4.340 -0.054 0.000 0.279 83 L C 1.183 178.049 176.870 -0.007 0.000 1.036 83 L CA -0.467 54.387 54.840 0.022 0.000 0.807 83 L CB 1.578 43.685 42.059 0.081 0.000 1.226 83 L HN 0.733 nan 8.230 nan 0.000 0.433 84 T N 2.219 116.770 114.554 -0.005 0.000 3.799 84 T HA -0.277 4.041 4.350 -0.054 0.000 0.358 84 T C 0.989 175.679 174.700 -0.017 0.000 0.759 84 T CA 1.278 63.372 62.100 -0.009 0.000 1.869 84 T CB -1.204 67.660 68.868 -0.006 0.000 1.837 84 T HN 0.895 nan 8.240 nan 0.000 0.762 85 N N -0.569 118.119 118.700 -0.020 0.000 2.708 85 N HA -0.177 4.531 4.740 -0.054 0.000 0.251 85 N C 0.471 175.961 175.510 -0.033 0.000 1.123 85 N CA 2.090 55.127 53.050 -0.020 0.000 0.739 85 N CB -0.452 38.031 38.487 -0.007 0.000 1.113 85 N HN 0.782 nan 8.380 nan 0.000 0.561 86 E N -1.632 118.532 120.200 -0.060 0.000 2.684 86 E HA 0.189 4.506 4.350 -0.054 0.000 0.204 86 E C -0.233 176.267 176.600 -0.167 0.000 0.900 86 E CA -0.156 56.197 56.400 -0.079 0.000 1.481 86 E CB -0.033 29.635 29.700 -0.052 0.000 1.468 86 E HN 0.248 nan 8.360 nan 0.000 0.778 87 L N 2.865 123.975 121.223 -0.189 0.000 2.264 87 L HA 0.397 4.704 4.340 -0.054 0.000 0.289 87 L C -1.055 175.527 176.870 -0.480 0.000 1.044 87 L CA -0.256 54.390 54.840 -0.323 0.000 0.807 87 L CB 0.699 42.639 42.059 -0.198 0.000 1.192 87 L HN -0.156 nan 8.230 nan 0.000 0.425 88 N N 4.690 122.861 118.700 -0.882 0.000 2.399 88 N HA 0.630 5.338 4.740 -0.054 0.000 0.295 88 N C -1.602 173.227 175.510 -1.135 0.000 1.048 88 N CA -0.050 52.331 53.050 -1.116 0.000 0.886 88 N CB 1.236 38.400 38.487 -2.205 0.000 1.185 88 N HN 0.354 nan 8.380 nan 0.000 0.487 89 F N 0.702 120.346 119.950 -0.509 0.000 2.518 89 F HA 0.661 5.171 4.527 -0.028 0.000 0.323 89 F C -0.064 175.568 175.800 -0.280 0.000 1.129 89 F CA -1.049 56.773 58.000 -0.296 0.000 0.920 89 F CB 1.707 40.605 39.000 -0.170 0.000 1.160 89 F HN 0.386 nan 8.300 nan 0.000 0.440 90 A N 5.198 127.950 122.820 -0.114 0.000 2.271 90 A HA 0.868 5.155 4.320 -0.054 0.000 0.317 90 A C -1.117 176.303 177.584 -0.272 0.000 1.245 90 A CA -0.540 51.198 52.037 -0.498 0.000 0.857 90 A CB 0.561 18.783 19.000 -1.296 0.000 1.175 90 A HN 0.794 nan 8.150 nan 0.000 0.512 91 L N 2.740 123.919 121.223 -0.073 0.000 2.346 91 L HA 0.730 5.038 4.340 -0.054 0.000 0.276 91 L C -0.859 176.167 176.870 0.261 0.000 1.006 91 L CA -0.960 53.949 54.840 0.114 0.000 0.817 91 L CB 2.060 44.171 42.059 0.085 0.000 1.272 91 L HN 0.402 nan 8.230 nan 0.000 0.421 92 V N 1.133 121.201 119.914 0.256 0.000 2.638 92 V HA 0.762 4.850 4.120 -0.054 0.000 0.306 92 V C 0.175 176.397 176.094 0.214 0.000 1.052 92 V CA -0.493 61.970 62.300 0.271 0.000 0.885 92 V CB 1.878 33.886 31.823 0.309 0.000 0.999 92 V HN 0.881 nan 8.190 nan 0.000 0.424 93 G N 2.163 111.085 108.800 0.203 0.000 2.473 93 G HA2 0.822 4.750 3.960 -0.054 0.000 0.321 93 G HA3 0.822 4.750 3.960 -0.054 0.000 0.321 93 G C -0.656 174.405 174.900 0.269 0.000 1.200 93 G CA -0.357 44.876 45.100 0.222 0.000 0.963 93 G HN 1.034 nan 8.290 nan 0.000 0.483 94 S N -0.669 115.165 115.700 0.223 0.000 2.556 94 S HA 0.680 5.118 4.470 -0.054 0.000 0.271 94 S C -1.426 173.102 174.600 -0.119 0.000 1.135 94 S CA -0.890 57.387 58.200 0.127 0.000 0.858 94 S CB 2.551 65.806 63.200 0.091 0.000 1.114 94 S HN 0.672 nan 8.310 nan 0.000 0.468 95 E N 0.764 120.752 120.200 -0.354 0.000 2.191 95 E HA 0.469 4.786 4.350 -0.054 0.000 0.263 95 E C -0.684 175.762 176.600 -0.256 0.000 0.881 95 E CA -0.569 55.498 56.400 -0.555 0.000 0.757 95 E CB 1.397 30.314 29.700 -1.304 0.000 1.147 95 E HN 0.692 nan 8.360 nan 0.000 0.414 96 D N 2.466 122.767 120.400 -0.166 0.000 2.398 96 D HA 0.250 4.858 4.640 -0.054 0.000 0.210 96 D C 0.677 176.933 176.300 -0.074 0.000 1.094 96 D CA 0.175 54.123 54.000 -0.087 0.000 0.839 96 D CB 0.541 41.313 40.800 -0.047 0.000 0.963 96 D HN 0.401 nan 8.370 nan 0.000 0.506 97 G N -0.303 108.438 108.800 -0.098 0.000 3.100 97 G HA2 0.387 4.315 3.960 -0.054 0.000 0.174 97 G HA3 0.387 4.315 3.960 -0.054 0.000 0.174 97 G C 0.298 175.158 174.900 -0.065 0.000 1.136 97 G CA 0.105 45.166 45.100 -0.065 0.000 0.881 97 G HN 0.127 nan 8.290 nan 0.000 0.616 98 T N -1.980 112.548 114.554 -0.043 0.000 3.043 98 T HA 0.154 4.472 4.350 -0.054 0.000 0.272 98 T C 0.999 175.693 174.700 -0.011 0.000 0.990 98 T CA 1.118 63.205 62.100 -0.022 0.000 0.897 98 T CB 0.469 69.332 68.868 -0.009 0.000 1.111 98 T HN 0.408 nan 8.240 nan 0.000 0.529 99 D N 1.401 121.788 120.400 -0.021 0.000 2.348 99 D HA -0.008 4.599 4.640 -0.054 0.000 0.211 99 D C 0.298 176.611 176.300 0.021 0.000 0.998 99 D CA -0.062 53.938 54.000 -0.000 0.000 0.873 99 D CB -0.708 40.090 40.800 -0.003 0.000 0.925 99 D HN 0.203 nan 8.370 nan 0.000 0.524 100 N N 1.615 120.316 118.700 0.001 0.000 2.727 100 N HA -0.161 4.546 4.740 -0.054 0.000 0.249 100 N C -0.018 175.605 175.510 0.188 0.000 1.048 100 N CA 1.189 54.302 53.050 0.104 0.000 0.714 100 N CB -1.415 37.202 38.487 0.218 0.000 0.959 100 N HN 0.615 nan 8.380 nan 0.000 0.544 101 D N -1.629 118.815 120.400 0.073 0.000 2.323 101 D HA -0.089 4.519 4.640 -0.054 0.000 0.209 101 D C 0.648 177.059 176.300 0.184 0.000 0.973 101 D CA 0.144 54.209 54.000 0.108 0.000 0.874 101 D CB -0.365 40.463 40.800 0.047 0.000 0.930 101 D HN 0.479 nan 8.370 nan 0.000 0.521 102 Y N 0.468 120.781 120.300 0.022 0.000 3.978 102 Y HA -0.292 4.225 4.550 -0.056 0.000 0.219 102 Y C 0.705 176.627 175.900 0.037 0.000 1.153 102 Y CA 0.855 58.973 58.100 0.030 0.000 1.718 102 Y CB -2.411 36.066 38.460 0.028 0.000 1.541 102 Y HN 0.376 nan 8.280 nan 0.000 0.640 103 N N -2.074 116.677 118.700 0.085 0.000 2.177 103 N HA 0.045 4.753 4.740 -0.054 0.000 0.218 103 N C 0.740 176.289 175.510 0.064 0.000 1.182 103 N CA 0.620 53.717 53.050 0.078 0.000 0.882 103 N CB 0.142 38.661 38.487 0.053 0.000 1.052 103 N HN 0.226 nan 8.380 nan 0.000 0.519 104 D N 1.154 121.572 120.400 0.029 0.000 2.117 104 D HA -0.034 4.574 4.640 -0.054 0.000 0.197 104 D C 0.172 176.510 176.300 0.063 0.000 0.987 104 D CA 1.314 55.328 54.000 0.024 0.000 0.829 104 D CB 0.104 40.892 40.800 -0.019 0.000 0.961 104 D HN 0.484 nan 8.370 nan 0.000 0.460 105 A N 0.557 123.428 122.820 0.085 0.000 2.353 105 A HA 0.523 4.810 4.320 -0.054 0.000 0.299 105 A C -0.757 176.931 177.584 0.173 0.000 1.089 105 A CA -0.560 51.556 52.037 0.133 0.000 0.736 105 A CB 1.900 20.973 19.000 0.123 0.000 1.195 105 A HN -0.078 nan 8.150 nan 0.000 0.447 106 V N 2.990 123.046 119.914 0.237 0.000 2.435 106 V HA 0.541 4.628 4.120 -0.054 0.000 0.290 106 V C -0.346 175.975 176.094 0.379 0.000 1.030 106 V CA -0.429 62.036 62.300 0.275 0.000 0.881 106 V CB 1.563 33.519 31.823 0.222 0.000 0.983 106 V HN 0.662 nan 8.190 nan 0.000 0.445 107 V N 5.439 125.543 119.914 0.317 0.000 2.540 107 V HA 0.549 4.636 4.120 -0.054 0.000 0.302 107 V C -0.444 175.836 176.094 0.311 0.000 1.035 107 V CA -0.609 61.883 62.300 0.320 0.000 0.873 107 V CB 2.135 34.129 31.823 0.286 0.000 0.992 107 V HN 0.582 nan 8.190 nan 0.000 0.428 108 V N 6.161 126.278 119.914 0.338 0.000 2.444 108 V HA 0.539 4.627 4.120 -0.054 0.000 0.294 108 V C -0.341 175.913 176.094 0.267 0.000 1.022 108 V CA -0.401 62.079 62.300 0.299 0.000 0.850 108 V CB 1.829 33.875 31.823 0.372 0.000 0.992 108 V HN 0.696 nan 8.190 nan 0.000 0.426 109 I N 6.295 126.989 120.570 0.207 0.000 2.377 109 I HA 0.503 4.640 4.170 -0.054 0.000 0.293 109 I C -0.345 175.906 176.117 0.223 0.000 0.987 109 I CA -0.298 61.149 61.300 0.246 0.000 1.185 109 I CB 1.628 39.708 38.000 0.134 0.000 1.341 109 I HN 0.771 nan 8.210 nan 0.000 0.455 110 N N 6.616 125.472 118.700 0.259 0.000 2.225 110 N HA 0.528 5.236 4.740 -0.054 0.000 0.298 110 N C -1.685 173.979 175.510 0.256 0.000 1.076 110 N CA -0.707 52.360 53.050 0.028 0.000 0.792 110 N CB 2.364 40.741 38.487 -0.184 0.000 1.498 110 N HN 0.746 nan 8.380 nan 0.000 0.474 111 W N 0.210 121.413 121.300 -0.163 0.000 3.066 111 W HA 0.674 5.313 4.660 -0.035 0.000 0.330 111 W C -3.151 173.288 176.519 -0.133 0.000 1.253 111 W CA -1.552 55.745 57.345 -0.080 0.000 1.187 111 W CB 0.518 29.984 29.460 0.011 0.000 1.434 111 W HN 0.294 nan 8.180 nan 0.000 0.572 112 P HA 0.354 nan 4.420 nan 0.000 0.276 112 P C -0.610 176.749 177.300 0.099 0.000 1.261 112 P CA -0.119 63.107 63.100 0.210 0.000 0.800 112 P CB 1.725 33.516 31.700 0.151 0.000 1.066 113 L N -0.661 120.627 121.223 0.109 0.000 2.347 113 L HA 0.769 5.076 4.340 -0.054 0.000 0.268 113 L C 1.061 177.953 176.870 0.037 0.000 1.019 113 L CA -0.457 54.418 54.840 0.057 0.000 0.806 113 L CB 0.587 42.680 42.059 0.057 0.000 1.339 113 L HN 0.751 nan 8.230 nan 0.000 0.463 114 G N 0.000 108.813 108.800 0.021 0.000 5.446 114 G HA2 0.000 3.927 3.960 -0.054 0.000 0.244 114 G HA3 0.000 3.927 3.960 -0.054 0.000 0.244 114 G CA 0.000 45.109 45.100 0.015 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925