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 2jdh_1_B 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 0.000 177.569 177.584 -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 2.547 117.080 114.554 -0.035 0.000 2.940 2 T HA 0.428 4.776 4.350 -0.003 0.000 0.309 2 T C -0.158 174.498 174.700 -0.074 0.000 1.056 2 T CA 0.398 62.467 62.100 -0.052 0.000 1.137 2 T CB 0.125 68.955 68.868 -0.063 0.000 0.976 2 T HN 0.515 nan 8.240 nan 0.000 0.547 3 Q N 0.422 120.173 119.800 -0.082 0.000 2.451 3 Q HA 0.533 4.871 4.340 -0.003 0.000 0.281 3 Q C 0.864 176.763 176.000 -0.169 0.000 1.099 3 Q CA -0.438 55.303 55.803 -0.105 0.000 0.806 3 Q CB 2.049 30.769 28.738 -0.030 0.000 1.419 3 Q HN 0.978 nan 8.270 nan 0.000 0.427 4 G N -0.041 108.587 108.800 -0.286 0.000 2.143 4 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.249 4 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.249 4 G C -0.262 174.282 174.900 -0.592 0.000 0.981 4 G CA 0.293 45.203 45.100 -0.316 0.000 0.665 4 G HN 0.317 nan 8.290 nan 0.000 0.528 5 V N 0.554 119.983 119.914 -0.809 0.000 2.448 5 V HA 0.826 4.944 4.120 -0.003 0.000 0.295 5 V C -0.418 175.181 176.094 -0.825 0.000 1.025 5 V CA -0.710 61.227 62.300 -0.605 0.000 0.859 5 V CB 1.332 32.984 31.823 -0.285 0.000 0.988 5 V HN 0.246 nan 8.190 nan 0.000 0.431 6 F N 1.104 121.036 119.950 -0.031 0.000 2.565 6 F HA 0.583 5.108 4.527 -0.004 0.000 0.313 6 F C 0.373 176.112 175.800 -0.101 0.000 1.091 6 F CA -0.734 57.244 58.000 -0.037 0.000 0.915 6 F CB 2.263 41.245 39.000 -0.029 0.000 1.208 6 F HN 0.252 nan 8.300 nan 0.000 0.453 7 T N 4.247 118.864 114.554 0.105 0.000 2.770 7 T HA 0.576 4.925 4.350 -0.003 0.000 0.297 7 T C -0.329 174.314 174.700 -0.096 0.000 0.997 7 T CA -0.372 61.718 62.100 -0.016 0.000 0.949 7 T CB 0.426 69.296 68.868 0.004 0.000 0.941 7 T HN 0.169 nan 8.240 nan 0.000 0.457 8 L N 5.396 126.435 121.223 -0.306 0.000 2.416 8 L HA 0.515 4.853 4.340 -0.003 0.000 0.262 8 L C -1.789 174.888 176.870 -0.320 0.000 1.093 8 L CA -2.199 52.288 54.840 -0.588 0.000 0.801 8 L CB 0.077 41.534 42.059 -1.003 0.000 1.191 8 L HN 0.370 nan 8.230 nan 0.000 0.459 9 P HA 0.084 nan 4.420 nan 0.000 0.267 9 P C -1.000 176.217 177.300 -0.138 0.000 1.200 9 P CA -0.364 62.663 63.100 -0.122 0.000 0.772 9 P CB 0.371 32.045 31.700 -0.044 0.000 0.855 10 A N 2.942 125.718 122.820 -0.073 0.000 2.425 10 A HA 0.124 4.442 4.320 -0.003 0.000 0.242 10 A C 0.861 178.423 177.584 -0.036 0.000 1.077 10 A CA -0.208 51.796 52.037 -0.055 0.000 0.781 10 A CB -0.671 18.311 19.000 -0.030 0.000 1.020 10 A HN 0.720 nan 8.150 nan 0.000 0.494 11 N N -0.304 118.383 118.700 -0.021 0.000 2.727 11 N HA -0.132 4.606 4.740 -0.003 0.000 0.249 11 N C -0.536 174.977 175.510 0.003 0.000 1.048 11 N CA 1.642 54.691 53.050 -0.003 0.000 0.714 11 N CB -1.469 37.016 38.487 -0.002 0.000 0.959 11 N HN 0.689 nan 8.380 nan 0.000 0.544 12 T N 0.645 115.201 114.554 0.004 0.000 2.824 12 T HA 0.352 4.700 4.350 -0.003 0.000 0.282 12 T C 0.612 175.362 174.700 0.084 0.000 0.993 12 T CA -0.687 61.423 62.100 0.017 0.000 0.967 12 T CB 1.971 70.808 68.868 -0.052 0.000 0.960 12 T HN 0.035 nan 8.240 nan 0.000 0.441 13 R N 2.104 122.648 120.500 0.074 0.000 2.543 13 R HA 0.539 4.877 4.340 -0.003 0.000 0.277 13 R C -0.559 175.849 176.300 0.181 0.000 1.074 13 R CA -0.171 55.964 56.100 0.058 0.000 1.076 13 R CB 0.358 30.665 30.300 0.012 0.000 0.993 13 R HN 0.644 nan 8.270 nan 0.000 0.459 14 F N -1.980 117.972 119.950 0.003 0.000 2.626 14 F HA 0.651 5.176 4.527 -0.003 0.000 0.311 14 F C -0.245 175.592 175.800 0.062 0.000 1.088 14 F CA -1.371 56.664 58.000 0.058 0.000 0.949 14 F CB 1.069 40.073 39.000 0.007 0.000 1.322 14 F HN 0.485 nan 8.300 nan 0.000 0.461 15 G N 0.733 109.672 108.800 0.232 0.000 2.389 15 G HA2 0.558 4.516 3.960 -0.003 0.000 0.317 15 G HA3 0.558 4.516 3.960 -0.003 0.000 0.317 15 G C -1.836 173.219 174.900 0.259 0.000 1.137 15 G CA -0.972 44.197 45.100 0.115 0.000 0.870 15 G HN 1.009 nan 8.290 nan 0.000 0.496 16 V N 1.340 121.361 119.914 0.178 0.000 2.638 16 V HA 0.816 4.934 4.120 -0.003 0.000 0.306 16 V C -0.623 175.557 176.094 0.143 0.000 1.052 16 V CA -0.363 62.096 62.300 0.265 0.000 0.885 16 V CB 2.260 34.316 31.823 0.388 0.000 0.999 16 V HN 0.848 nan 8.190 nan 0.000 0.424 17 T N 5.875 120.472 114.554 0.073 0.000 2.921 17 T HA 0.802 5.150 4.350 -0.003 0.000 0.297 17 T C -0.612 173.948 174.700 -0.233 0.000 1.013 17 T CA -0.055 61.923 62.100 -0.204 0.000 0.990 17 T CB 1.596 70.340 68.868 -0.206 0.000 1.023 17 T HN 1.144 nan 8.240 nan 0.000 0.447 18 A N 2.870 125.413 122.820 -0.462 0.000 2.342 18 A HA 0.925 5.243 4.320 -0.003 0.000 0.323 18 A C -1.309 175.994 177.584 -0.467 0.000 1.125 18 A CA -0.641 51.253 52.037 -0.239 0.000 0.785 18 A CB 0.678 19.696 19.000 0.029 0.000 1.221 18 A HN 0.686 nan 8.150 nan 0.000 0.463 19 F N 0.690 120.649 119.950 0.016 0.000 2.546 19 F HA 0.731 5.257 4.527 -0.002 0.000 0.320 19 F C 0.567 176.383 175.800 0.026 0.000 1.076 19 F CA -0.454 57.550 58.000 0.008 0.000 0.928 19 F CB 2.443 41.452 39.000 0.014 0.000 1.189 19 F HN 0.712 nan 8.300 nan 0.000 0.465 20 A N 1.770 124.711 122.820 0.201 0.000 2.365 20 A HA 0.740 5.058 4.320 -0.003 0.000 0.318 20 A C -0.906 176.739 177.584 0.101 0.000 1.091 20 A CA -0.669 51.443 52.037 0.124 0.000 0.763 20 A CB 0.929 19.977 19.000 0.081 0.000 1.248 20 A HN 0.792 nan 8.150 nan 0.000 0.442 21 N N 1.117 119.860 118.700 0.072 0.000 2.716 21 N HA 0.344 5.082 4.740 -0.003 0.000 0.245 21 N C -1.345 174.181 175.510 0.027 0.000 1.495 21 N CA 0.027 53.104 53.050 0.045 0.000 0.759 21 N CB 1.447 39.956 38.487 0.037 0.000 1.261 21 N HN 0.635 nan 8.380 nan 0.000 0.515 22 S N -0.614 115.100 115.700 0.024 0.000 2.578 22 S HA 0.205 4.673 4.470 -0.003 0.000 0.272 22 S C 0.732 175.340 174.600 0.013 0.000 1.145 22 S CA -0.338 57.869 58.200 0.012 0.000 0.835 22 S CB 0.798 64.003 63.200 0.009 0.000 1.104 22 S HN 0.255 nan 8.310 nan 0.000 0.458 23 S N 1.471 117.175 115.700 0.007 0.000 2.481 23 S HA 0.233 4.701 4.470 -0.003 0.000 0.231 23 S C 1.015 175.620 174.600 0.009 0.000 0.996 23 S CA 0.446 58.650 58.200 0.007 0.000 0.942 23 S CB -0.633 62.569 63.200 0.004 0.000 0.768 23 S HN 1.139 nan 8.310 nan 0.000 0.520 24 G N 0.983 109.788 108.800 0.008 0.000 2.395 24 G HA2 0.467 4.425 3.960 -0.003 0.000 0.283 24 G HA3 0.467 4.425 3.960 -0.003 0.000 0.283 24 G C -0.555 174.355 174.900 0.017 0.000 1.178 24 G CA -0.552 44.554 45.100 0.009 0.000 0.837 24 G HN 0.197 nan 8.290 nan 0.000 0.518 25 T N 3.035 117.600 114.554 0.018 0.000 2.853 25 T HA 0.140 4.488 4.350 -0.003 0.000 0.298 25 T C 0.284 175.002 174.700 0.031 0.000 0.978 25 T CA 0.084 62.199 62.100 0.026 0.000 1.152 25 T CB 0.668 69.550 68.868 0.023 0.000 0.914 25 T HN 0.390 nan 8.240 nan 0.000 0.539 26 Q N 2.500 122.326 119.800 0.043 0.000 2.259 26 Q HA 0.359 4.697 4.340 -0.003 0.000 0.249 26 Q C -0.172 175.865 176.000 0.063 0.000 0.914 26 Q CA -0.143 55.692 55.803 0.053 0.000 0.904 26 Q CB 1.373 30.153 28.738 0.070 0.000 1.213 26 Q HN 0.541 nan 8.270 nan 0.000 0.428 27 T N 1.556 116.145 114.554 0.058 0.000 2.791 27 T HA 0.443 4.791 4.350 -0.003 0.000 0.288 27 T C -0.329 174.410 174.700 0.064 0.000 0.999 27 T CA -0.470 61.663 62.100 0.056 0.000 0.952 27 T CB 1.056 69.942 68.868 0.030 0.000 0.938 27 T HN 0.212 nan 8.240 nan 0.000 0.444 28 V N 4.990 124.956 119.914 0.085 0.000 2.384 28 V HA 0.466 4.584 4.120 -0.003 0.000 0.287 28 V C -0.299 175.777 176.094 -0.030 0.000 1.020 28 V CA -0.974 61.379 62.300 0.088 0.000 0.850 28 V CB 1.419 33.378 31.823 0.227 0.000 0.987 28 V HN 0.752 nan 8.190 nan 0.000 0.436 29 N N 3.274 121.957 118.700 -0.027 0.000 2.372 29 N HA 0.562 5.300 4.740 -0.003 0.000 0.291 29 N C -0.937 174.548 175.510 -0.041 0.000 1.024 29 N CA -0.322 52.681 53.050 -0.080 0.000 0.873 29 N CB 2.456 40.914 38.487 -0.048 0.000 1.206 29 N HN 0.373 nan 8.380 nan 0.000 0.486 30 V N 3.193 123.058 119.914 -0.080 0.000 2.357 30 V HA 0.416 4.534 4.120 -0.003 0.000 0.284 30 V C -0.241 175.866 176.094 0.021 0.000 1.018 30 V CA -0.741 61.569 62.300 0.017 0.000 0.841 30 V CB 1.117 32.967 31.823 0.045 0.000 0.991 30 V HN 0.398 nan 8.190 nan 0.000 0.437 31 L N 5.714 126.965 121.223 0.047 0.000 2.309 31 L HA 0.641 4.979 4.340 -0.003 0.000 0.282 31 L C -0.155 176.752 176.870 0.061 0.000 1.036 31 L CA -0.177 54.683 54.840 0.033 0.000 0.806 31 L CB 1.869 43.936 42.059 0.014 0.000 1.220 31 L HN 0.380 nan 8.230 nan 0.000 0.429 32 V N 3.087 123.035 119.914 0.056 0.000 2.487 32 V HA 0.380 4.499 4.120 -0.003 0.000 0.298 32 V C 0.308 176.418 176.094 0.026 0.000 1.028 32 V CA -0.752 61.587 62.300 0.064 0.000 0.860 32 V CB 1.423 33.312 31.823 0.111 0.000 0.991 32 V HN 0.848 nan 8.190 nan 0.000 0.427 33 N N 4.715 123.420 118.700 0.009 0.000 2.727 33 N HA -0.218 4.521 4.740 -0.003 0.000 0.249 33 N C 0.653 176.161 175.510 -0.003 0.000 1.048 33 N CA 1.122 54.171 53.050 -0.002 0.000 0.714 33 N CB -0.925 37.561 38.487 -0.001 0.000 0.959 33 N HN 0.912 nan 8.380 nan 0.000 0.544 34 N N -2.078 116.620 118.700 -0.003 0.000 2.800 34 N HA -0.204 4.534 4.740 -0.003 0.000 0.250 34 N C -1.194 174.313 175.510 -0.005 0.000 1.078 34 N CA 1.427 54.474 53.050 -0.006 0.000 0.804 34 N CB -0.651 37.830 38.487 -0.009 0.000 1.135 34 N HN 0.618 nan 8.380 nan 0.000 0.565 35 E N 0.326 120.525 120.200 -0.002 0.000 2.248 35 E HA 0.316 4.664 4.350 -0.003 0.000 0.267 35 E C -0.200 176.395 176.600 -0.008 0.000 0.877 35 E CA -0.381 56.016 56.400 -0.007 0.000 0.759 35 E CB 1.322 31.018 29.700 -0.007 0.000 1.182 35 E HN -0.053 nan 8.360 nan 0.000 0.418 36 T N 1.841 116.384 114.554 -0.019 0.000 2.867 36 T HA 0.207 4.555 4.350 -0.003 0.000 0.297 36 T C 0.866 175.542 174.700 -0.040 0.000 0.989 36 T CA 0.389 62.468 62.100 -0.034 0.000 1.159 36 T CB 0.660 69.500 68.868 -0.047 0.000 0.928 36 T HN 0.564 nan 8.240 nan 0.000 0.538 37 A N 2.504 125.297 122.820 -0.045 0.000 2.192 37 A HA 0.733 5.051 4.320 -0.003 0.000 0.208 37 A C 0.912 178.435 177.584 -0.102 0.000 1.220 37 A CA 0.307 52.314 52.037 -0.050 0.000 0.900 37 A CB 0.508 19.502 19.000 -0.011 0.000 0.937 37 A HN 0.959 nan 8.150 nan 0.000 0.487 38 A N -0.436 122.280 122.820 -0.173 0.000 2.547 38 A HA 0.659 4.977 4.320 -0.003 0.000 0.297 38 A C -0.432 176.847 177.584 -0.510 0.000 1.056 38 A CA 0.199 52.031 52.037 -0.343 0.000 0.688 38 A CB 0.807 19.566 19.000 -0.402 0.000 1.282 38 A HN 0.808 nan 8.150 nan 0.000 0.400 39 T N -1.004 113.204 114.554 -0.575 0.000 2.893 39 T HA 0.833 5.181 4.350 -0.003 0.000 0.293 39 T C -1.096 173.282 174.700 -0.538 0.000 1.027 39 T CA -0.510 61.283 62.100 -0.512 0.000 0.988 39 T CB 0.910 69.658 68.868 -0.199 0.000 1.043 39 T HN 0.593 nan 8.240 nan 0.000 0.461 40 F N 0.453 120.405 119.950 0.003 0.000 2.565 40 F HA 0.781 5.306 4.527 -0.003 0.000 0.313 40 F C 0.173 175.974 175.800 0.001 0.000 1.091 40 F CA -0.970 57.026 58.000 -0.005 0.000 0.915 40 F CB 2.537 41.528 39.000 -0.015 0.000 1.208 40 F HN 0.708 nan 8.300 nan 0.000 0.453 41 S N 0.324 116.137 115.700 0.189 0.000 2.549 41 S HA 0.964 5.433 4.470 -0.003 0.000 0.280 41 S C -0.385 174.264 174.600 0.082 0.000 1.109 41 S CA -0.802 57.464 58.200 0.109 0.000 0.905 41 S CB 2.311 65.551 63.200 0.066 0.000 1.081 41 S HN 1.171 nan 8.310 nan 0.000 0.477 42 G N 0.973 109.810 108.800 0.062 0.000 2.325 42 G HA2 0.443 4.401 3.960 -0.003 0.000 0.297 42 G HA3 0.443 4.401 3.960 -0.003 0.000 0.297 42 G C -2.458 172.465 174.900 0.039 0.000 1.448 42 G CA -0.551 44.575 45.100 0.042 0.000 0.838 42 G HN 0.507 nan 8.290 nan 0.000 0.579 43 Q N 0.137 119.955 119.800 0.030 0.000 2.340 43 Q HA 0.723 5.061 4.340 -0.003 0.000 0.268 43 Q C -1.253 174.764 176.000 0.028 0.000 1.031 43 Q CA -0.629 55.191 55.803 0.029 0.000 0.804 43 Q CB 1.887 30.639 28.738 0.022 0.000 1.286 43 Q HN 0.852 nan 8.270 nan 0.000 0.448 44 S N 1.312 117.032 115.700 0.033 0.000 2.537 44 S HA 0.452 4.920 4.470 -0.003 0.000 0.270 44 S C -0.265 174.355 174.600 0.034 0.000 1.142 44 S CA -0.128 58.092 58.200 0.034 0.000 0.870 44 S CB 1.330 64.558 63.200 0.045 0.000 1.112 44 S HN 0.649 nan 8.310 nan 0.000 0.466 45 T N 0.571 115.142 114.554 0.027 0.000 3.214 45 T HA 0.363 4.712 4.350 -0.003 0.000 0.264 45 T C 0.154 174.868 174.700 0.025 0.000 1.012 45 T CA -0.266 61.849 62.100 0.024 0.000 0.901 45 T CB -0.494 68.384 68.868 0.016 0.000 1.070 45 T HN 0.401 nan 8.240 nan 0.000 0.561 46 N N 1.474 120.194 118.700 0.034 0.000 2.595 46 N HA 0.189 4.927 4.740 -0.003 0.000 0.291 46 N C -0.144 175.397 175.510 0.052 0.000 1.706 46 N CA -0.247 52.822 53.050 0.032 0.000 0.867 46 N CB -0.332 38.170 38.487 0.024 0.000 1.414 46 N HN 0.197 nan 8.380 nan 0.000 0.492 47 N N -0.370 118.375 118.700 0.074 0.000 2.747 47 N HA -0.192 4.546 4.740 -0.003 0.000 0.249 47 N C -0.590 175.046 175.510 0.210 0.000 1.107 47 N CA 0.825 53.956 53.050 0.136 0.000 0.707 47 N CB -1.204 37.319 38.487 0.059 0.000 1.054 47 N HN 0.524 nan 8.380 nan 0.000 0.555 48 A N -0.578 122.320 122.820 0.129 0.000 2.531 48 A HA 0.311 4.629 4.320 -0.003 0.000 0.236 48 A C 0.703 178.321 177.584 0.057 0.000 1.062 48 A CA 0.168 52.254 52.037 0.082 0.000 0.760 48 A CB 0.517 19.537 19.000 0.034 0.000 0.995 48 A HN 0.314 nan 8.150 nan 0.000 0.501 49 V N 4.972 124.855 119.914 -0.051 0.000 2.326 49 V HA 0.015 4.133 4.120 -0.003 0.000 0.249 49 V C 1.415 177.353 176.094 -0.261 0.000 1.114 49 V CA 0.731 62.852 62.300 -0.300 0.000 1.028 49 V CB -0.526 31.104 31.823 -0.321 0.000 1.170 49 V HN 0.795 nan 8.190 nan 0.000 0.494 50 I N 1.575 121.998 120.570 -0.245 0.000 3.176 50 I HA 0.436 4.604 4.170 -0.003 0.000 0.275 50 I C 0.875 176.796 176.117 -0.325 0.000 1.298 50 I CA 0.686 61.884 61.300 -0.171 0.000 1.445 50 I CB -0.078 37.898 38.000 -0.040 0.000 1.075 50 I HN 0.565 nan 8.210 nan 0.000 0.482 51 G N -0.237 108.135 108.800 -0.713 0.000 2.442 51 G HA2 0.444 4.402 3.960 -0.003 0.000 0.296 51 G HA3 0.444 4.402 3.960 -0.003 0.000 0.296 51 G C -1.440 172.691 174.900 -1.282 0.000 1.564 51 G CA -0.219 44.170 45.100 -1.185 0.000 0.828 51 G HN 0.025 nan 8.290 nan 0.000 0.571 52 T N -0.586 113.507 114.554 -0.768 0.000 2.952 52 T HA 0.686 5.035 4.350 -0.003 0.000 0.305 52 T C -1.135 173.494 174.700 -0.119 0.000 1.064 52 T CA -0.370 61.483 62.100 -0.412 0.000 1.008 52 T CB 2.059 70.763 68.868 -0.275 0.000 1.078 52 T HN 0.856 nan 8.240 nan 0.000 0.459 53 Q N 2.385 122.211 119.800 0.044 0.000 2.456 53 Q HA 0.717 5.055 4.340 -0.003 0.000 0.284 53 Q C -1.848 174.131 176.000 -0.036 0.000 1.061 53 Q CA -0.647 55.201 55.803 0.074 0.000 0.799 53 Q CB 2.268 31.134 28.738 0.213 0.000 1.445 53 Q HN 0.538 nan 8.270 nan 0.000 0.411 54 V N 4.104 123.963 119.914 -0.091 0.000 2.394 54 V HA 0.542 4.660 4.120 -0.003 0.000 0.282 54 V C -0.313 175.609 176.094 -0.286 0.000 1.031 54 V CA -0.418 61.771 62.300 -0.186 0.000 0.881 54 V CB 0.922 32.678 31.823 -0.112 0.000 0.982 54 V HN 0.709 nan 8.190 nan 0.000 0.451 55 L N 3.707 124.576 121.223 -0.589 0.000 2.279 55 L HA 0.647 4.985 4.340 -0.003 0.000 0.262 55 L C -0.204 176.342 176.870 -0.540 0.000 1.019 55 L CA -0.764 53.709 54.840 -0.612 0.000 0.823 55 L CB 2.165 43.720 42.059 -0.839 0.000 1.358 55 L HN 0.522 nan 8.230 nan 0.000 0.432 56 N N -0.366 118.208 118.700 -0.210 0.000 2.372 56 N HA 0.121 4.859 4.740 -0.003 0.000 0.291 56 N C 0.555 176.166 175.510 0.168 0.000 1.024 56 N CA -0.121 52.924 53.050 -0.009 0.000 0.873 56 N CB 2.038 40.515 38.487 -0.016 0.000 1.206 56 N HN 0.673 nan 8.380 nan 0.000 0.486 57 S N 1.910 117.767 115.700 0.262 0.000 2.507 57 S HA 0.083 4.551 4.470 -0.003 0.000 0.235 57 S C 1.208 175.839 174.600 0.051 0.000 0.988 57 S CA 0.560 58.862 58.200 0.170 0.000 0.944 57 S CB -0.696 62.472 63.200 -0.054 0.000 0.762 57 S HN 1.005 nan 8.310 nan 0.000 0.526 58 G N 1.436 110.258 108.800 0.038 0.000 2.692 58 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.248 58 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.248 58 G C 0.769 175.666 174.900 -0.005 0.000 1.340 58 G CA 0.668 45.776 45.100 0.013 0.000 0.896 58 G HN 1.249 nan 8.290 nan 0.000 0.570 59 S N -0.979 114.717 115.700 -0.006 0.000 2.423 59 S HA -0.029 4.439 4.470 -0.003 0.000 0.231 59 S C 2.462 177.052 174.600 -0.017 0.000 1.014 59 S CA 2.189 60.383 58.200 -0.011 0.000 0.965 59 S CB -0.337 62.858 63.200 -0.008 0.000 0.785 59 S HN 2.175 nan 8.310 nan 0.000 0.495 60 S N 0.455 116.144 115.700 -0.020 0.000 2.470 60 S HA 0.416 4.884 4.470 -0.003 0.000 0.222 60 S C 1.862 176.435 174.600 -0.045 0.000 1.024 60 S CA 0.683 58.867 58.200 -0.026 0.000 0.931 60 S CB -0.785 62.403 63.200 -0.021 0.000 0.791 60 S HN 1.429 nan 8.310 nan 0.000 0.513 61 G N 1.551 110.315 108.800 -0.060 0.000 2.189 61 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.267 61 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.267 61 G C 0.015 174.839 174.900 -0.128 0.000 0.975 61 G CA 0.643 45.673 45.100 -0.117 0.000 0.644 61 G HN 0.760 nan 8.290 nan 0.000 0.537 62 K N 0.580 120.934 120.400 -0.076 0.000 2.316 62 K HA 0.520 4.838 4.320 -0.003 0.000 0.289 62 K C -0.338 176.226 176.600 -0.059 0.000 1.070 62 K CA -0.411 55.839 56.287 -0.063 0.000 0.928 62 K CB 0.754 33.231 32.500 -0.039 0.000 1.039 62 K HN 0.045 nan 8.250 nan 0.000 0.480 63 V N 4.812 124.687 119.914 -0.065 0.000 2.540 63 V HA 0.292 4.410 4.120 -0.003 0.000 0.302 63 V C -0.679 175.440 176.094 0.043 0.000 1.035 63 V CA -0.808 61.476 62.300 -0.027 0.000 0.873 63 V CB 1.539 33.248 31.823 -0.191 0.000 0.992 63 V HN 0.818 nan 8.190 nan 0.000 0.428 64 Q N 3.124 122.954 119.800 0.050 0.000 2.347 64 Q HA 0.726 5.065 4.340 -0.003 0.000 0.271 64 Q C -1.948 174.100 176.000 0.079 0.000 1.064 64 Q CA -0.499 55.318 55.803 0.023 0.000 0.800 64 Q CB 2.537 31.264 28.738 -0.019 0.000 1.304 64 Q HN 0.568 nan 8.270 nan 0.000 0.438 65 V N 3.779 123.754 119.914 0.101 0.000 2.435 65 V HA 0.410 4.528 4.120 -0.003 0.000 0.290 65 V C -0.554 175.587 176.094 0.077 0.000 1.030 65 V CA -0.498 61.880 62.300 0.129 0.000 0.881 65 V CB 1.659 33.616 31.823 0.222 0.000 0.983 65 V HN 0.815 nan 8.190 nan 0.000 0.445 66 Q N 2.800 122.638 119.800 0.064 0.000 2.365 66 Q HA 0.767 5.105 4.340 -0.003 0.000 0.269 66 Q C -1.556 174.479 176.000 0.057 0.000 1.061 66 Q CA -0.686 55.145 55.803 0.047 0.000 0.816 66 Q CB 2.996 31.748 28.738 0.023 0.000 1.325 66 Q HN 0.559 nan 8.270 nan 0.000 0.446 67 V N 1.420 121.368 119.914 0.058 0.000 2.709 67 V HA 0.689 4.807 4.120 -0.003 0.000 0.308 67 V C -0.627 175.491 176.094 0.040 0.000 1.062 67 V CA -0.557 61.780 62.300 0.060 0.000 0.901 67 V CB 1.909 33.779 31.823 0.079 0.000 1.003 67 V HN 0.940 nan 8.190 nan 0.000 0.425 68 S N 2.740 118.461 115.700 0.034 0.000 2.618 68 S HA 0.861 5.329 4.470 -0.003 0.000 0.277 68 S C -1.330 173.283 174.600 0.021 0.000 1.138 68 S CA -0.823 57.390 58.200 0.022 0.000 0.844 68 S CB 2.155 65.365 63.200 0.016 0.000 1.127 68 S HN 0.469 nan 8.310 nan 0.000 0.474 69 V N 2.636 122.558 119.914 0.013 0.000 2.409 69 V HA 0.476 4.594 4.120 -0.003 0.000 0.290 69 V C -0.326 175.773 176.094 0.009 0.000 1.017 69 V CA -0.847 61.461 62.300 0.012 0.000 0.841 69 V CB 0.773 32.600 31.823 0.007 0.000 1.003 69 V HN 1.031 nan 8.190 nan 0.000 0.426 70 N N 4.420 123.126 118.700 0.011 0.000 2.699 70 N HA -0.240 4.498 4.740 -0.003 0.000 0.256 70 N C 1.299 176.813 175.510 0.006 0.000 0.993 70 N CA 1.404 54.458 53.050 0.008 0.000 0.759 70 N CB -0.673 37.818 38.487 0.007 0.000 0.906 70 N HN 1.480 nan 8.380 nan 0.000 0.541 71 G N -0.569 108.235 108.800 0.007 0.000 2.205 71 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.261 71 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.261 71 G C 0.144 175.047 174.900 0.005 0.000 0.980 71 G CA 0.643 45.746 45.100 0.005 0.000 0.632 71 G HN 0.691 nan 8.290 nan 0.000 0.533 72 R N 1.455 121.958 120.500 0.005 0.000 2.202 72 R HA 0.510 4.848 4.340 -0.003 0.000 0.334 72 R C -2.458 173.846 176.300 0.006 0.000 1.036 72 R CA -1.809 54.293 56.100 0.004 0.000 0.878 72 R CB 0.821 31.122 30.300 0.001 0.000 1.067 72 R HN 0.076 nan 8.270 nan 0.000 0.457 73 P HA 0.036 nan 4.420 nan 0.000 0.268 73 P C -0.905 176.401 177.300 0.011 0.000 1.204 73 P CA 0.106 63.214 63.100 0.012 0.000 0.768 73 P CB 1.200 32.907 31.700 0.013 0.000 0.842 74 S N 1.416 117.125 115.700 0.014 0.000 2.601 74 S HA 0.144 4.612 4.470 -0.003 0.000 0.271 74 S C -0.016 174.603 174.600 0.030 0.000 1.305 74 S CA -0.314 57.889 58.200 0.005 0.000 1.022 74 S CB 0.217 63.419 63.200 0.003 0.000 0.940 74 S HN 0.465 nan 8.310 nan 0.000 0.525 75 D N 1.155 121.574 120.400 0.031 0.000 2.351 75 D HA 0.345 4.983 4.640 -0.003 0.000 0.251 75 D C -0.696 175.738 176.300 0.224 0.000 1.137 75 D CA -0.034 54.036 54.000 0.116 0.000 0.879 75 D CB 0.361 41.253 40.800 0.154 0.000 1.181 75 D HN 0.270 nan 8.370 nan 0.000 0.448 76 L N 3.135 124.479 121.223 0.201 0.000 2.334 76 L HA 0.686 5.024 4.340 -0.003 0.000 0.272 76 L C -0.431 176.544 176.870 0.174 0.000 1.020 76 L CA -1.221 53.742 54.840 0.205 0.000 0.812 76 L CB 1.806 43.932 42.059 0.113 0.000 1.264 76 L HN 0.185 nan 8.230 nan 0.000 0.439 77 V N 1.179 121.182 119.914 0.149 0.000 2.841 77 V HA 0.817 4.935 4.120 -0.003 0.000 0.310 77 V C -0.746 175.400 176.094 0.087 0.000 1.090 77 V CA -0.007 62.308 62.300 0.024 0.000 0.930 77 V CB 2.373 34.096 31.823 -0.166 0.000 1.014 77 V HN 0.989 nan 8.190 nan 0.000 0.425 78 S N 4.187 119.936 115.700 0.082 0.000 2.588 78 S HA 1.024 5.492 4.470 -0.003 0.000 0.269 78 S C -0.720 173.988 174.600 0.179 0.000 1.157 78 S CA -0.164 58.149 58.200 0.189 0.000 0.824 78 S CB 1.775 65.112 63.200 0.229 0.000 1.126 78 S HN 2.295 nan 8.310 nan 0.000 0.464 79 A N 0.377 123.361 122.820 0.273 0.000 2.566 79 A HA 0.801 5.119 4.320 -0.003 0.000 0.290 79 A C -1.763 175.974 177.584 0.254 0.000 1.071 79 A CA -0.687 51.488 52.037 0.230 0.000 0.658 79 A CB 1.423 20.488 19.000 0.107 0.000 1.285 79 A HN 0.986 nan 8.150 nan 0.000 0.427 80 Q N 0.401 120.316 119.800 0.193 0.000 2.365 80 Q HA 0.711 5.049 4.340 -0.003 0.000 0.269 80 Q C -1.864 174.172 176.000 0.061 0.000 1.061 80 Q CA -0.645 55.222 55.803 0.107 0.000 0.816 80 Q CB 2.200 31.034 28.738 0.161 0.000 1.325 80 Q HN 0.717 nan 8.270 nan 0.000 0.446 81 V N 4.633 124.570 119.914 0.037 0.000 2.680 81 V HA 0.570 4.688 4.120 -0.003 0.000 0.309 81 V C -0.518 175.591 176.094 0.026 0.000 1.052 81 V CA -0.667 61.653 62.300 0.033 0.000 0.908 81 V CB 1.927 33.756 31.823 0.010 0.000 1.001 81 V HN 0.715 nan 8.190 nan 0.000 0.431 82 I N 4.933 125.504 120.570 0.001 0.000 2.466 82 I HA 0.485 4.653 4.170 -0.003 0.000 0.289 82 I C -0.863 175.253 176.117 -0.002 0.000 1.026 82 I CA -0.437 60.840 61.300 -0.038 0.000 1.078 82 I CB 1.874 39.836 38.000 -0.064 0.000 1.249 82 I HN 0.304 nan 8.210 nan 0.000 0.429 83 L N 4.684 125.915 121.223 0.014 0.000 2.325 83 L HA 0.361 4.699 4.340 -0.003 0.000 0.278 83 L C 1.097 177.964 176.870 -0.006 0.000 1.023 83 L CA -0.526 54.328 54.840 0.023 0.000 0.811 83 L CB 1.659 43.766 42.059 0.079 0.000 1.249 83 L HN 0.735 nan 8.230 nan 0.000 0.431 84 T N 2.165 116.717 114.554 -0.004 0.000 3.799 84 T HA -0.272 4.077 4.350 -0.003 0.000 0.358 84 T C 0.989 175.680 174.700 -0.017 0.000 0.759 84 T CA 1.304 63.398 62.100 -0.009 0.000 1.869 84 T CB -1.174 67.690 68.868 -0.006 0.000 1.837 84 T HN 0.896 nan 8.240 nan 0.000 0.762 85 N N -0.607 118.081 118.700 -0.020 0.000 2.713 85 N HA -0.173 4.565 4.740 -0.003 0.000 0.251 85 N C 0.489 175.979 175.510 -0.033 0.000 1.117 85 N CA 2.099 55.136 53.050 -0.021 0.000 0.770 85 N CB -0.455 38.027 38.487 -0.008 0.000 1.137 85 N HN 0.774 nan 8.380 nan 0.000 0.566 86 E N -1.591 118.573 120.200 -0.059 0.000 2.684 86 E HA 0.213 4.562 4.350 -0.003 0.000 0.204 86 E C -0.257 176.246 176.600 -0.161 0.000 0.900 86 E CA -0.098 56.255 56.400 -0.077 0.000 1.481 86 E CB 0.104 29.773 29.700 -0.052 0.000 1.468 86 E HN 0.255 nan 8.360 nan 0.000 0.778 87 L N 2.568 123.680 121.223 -0.185 0.000 2.287 87 L HA 0.423 4.761 4.340 -0.003 0.000 0.287 87 L C -1.181 175.411 176.870 -0.464 0.000 1.022 87 L CA -0.319 54.334 54.840 -0.312 0.000 0.814 87 L CB 0.997 42.949 42.059 -0.179 0.000 1.217 87 L HN -0.174 nan 8.230 nan 0.000 0.420 88 N N 4.499 122.683 118.700 -0.860 0.000 2.362 88 N HA 0.637 5.375 4.740 -0.003 0.000 0.298 88 N C -1.634 173.224 175.510 -1.087 0.000 1.048 88 N CA -0.060 52.348 53.050 -1.070 0.000 0.858 88 N CB 1.272 38.438 38.487 -2.202 0.000 1.218 88 N HN 0.344 nan 8.380 nan 0.000 0.488 89 F N 0.778 120.436 119.950 -0.486 0.000 2.507 89 F HA 0.651 5.176 4.527 -0.002 0.000 0.328 89 F C -0.026 175.617 175.800 -0.262 0.000 1.136 89 F CA -1.057 56.775 58.000 -0.279 0.000 0.930 89 F CB 1.660 40.566 39.000 -0.158 0.000 1.166 89 F HN 0.374 nan 8.300 nan 0.000 0.436 90 A N 5.294 128.052 122.820 -0.103 0.000 2.288 90 A HA 0.873 5.191 4.320 -0.003 0.000 0.320 90 A C -1.086 176.351 177.584 -0.245 0.000 1.217 90 A CA -0.543 51.214 52.037 -0.467 0.000 0.840 90 A CB 0.571 18.826 19.000 -1.240 0.000 1.179 90 A HN 0.803 nan 8.150 nan 0.000 0.504 91 L N 2.829 124.028 121.223 -0.040 0.000 2.346 91 L HA 0.712 5.050 4.340 -0.003 0.000 0.276 91 L C -0.881 176.147 176.870 0.264 0.000 1.006 91 L CA -0.937 53.979 54.840 0.126 0.000 0.817 91 L CB 2.070 44.186 42.059 0.095 0.000 1.272 91 L HN 0.400 nan 8.230 nan 0.000 0.421 92 V N 1.271 121.338 119.914 0.255 0.000 2.638 92 V HA 0.761 4.879 4.120 -0.003 0.000 0.306 92 V C 0.244 176.467 176.094 0.216 0.000 1.052 92 V CA -0.477 61.985 62.300 0.269 0.000 0.885 92 V CB 1.851 33.858 31.823 0.307 0.000 0.999 92 V HN 0.880 nan 8.190 nan 0.000 0.424 93 G N 2.213 111.138 108.800 0.208 0.000 2.537 93 G HA2 0.837 4.795 3.960 -0.003 0.000 0.323 93 G HA3 0.837 4.795 3.960 -0.003 0.000 0.323 93 G C -0.625 174.446 174.900 0.286 0.000 1.207 93 G CA -0.297 44.944 45.100 0.234 0.000 0.976 93 G HN 1.077 nan 8.290 nan 0.000 0.487 94 S N -0.890 114.953 115.700 0.240 0.000 2.550 94 S HA 0.648 5.116 4.470 -0.003 0.000 0.270 94 S C -1.544 172.975 174.600 -0.136 0.000 1.145 94 S CA -0.865 57.411 58.200 0.127 0.000 0.852 94 S CB 2.511 65.769 63.200 0.097 0.000 1.119 94 S HN 0.695 nan 8.310 nan 0.000 0.465 95 E N 0.797 120.776 120.200 -0.367 0.000 2.218 95 E HA 0.478 4.827 4.350 -0.003 0.000 0.263 95 E C -0.723 175.727 176.600 -0.250 0.000 0.879 95 E CA -0.560 55.507 56.400 -0.555 0.000 0.762 95 E CB 1.473 30.426 29.700 -1.244 0.000 1.166 95 E HN 0.704 nan 8.360 nan 0.000 0.415 96 D N 2.416 122.718 120.400 -0.163 0.000 2.398 96 D HA 0.261 4.899 4.640 -0.003 0.000 0.210 96 D C 0.675 176.931 176.300 -0.074 0.000 1.094 96 D CA 0.158 54.106 54.000 -0.086 0.000 0.839 96 D CB 0.565 41.337 40.800 -0.047 0.000 0.963 96 D HN 0.401 nan 8.370 nan 0.000 0.506 97 G N -0.423 108.319 108.800 -0.098 0.000 3.100 97 G HA2 0.370 4.328 3.960 -0.003 0.000 0.174 97 G HA3 0.370 4.328 3.960 -0.003 0.000 0.174 97 G C 0.407 175.268 174.900 -0.065 0.000 1.136 97 G CA 0.078 45.139 45.100 -0.064 0.000 0.881 97 G HN 0.119 nan 8.290 nan 0.000 0.616 98 T N -1.873 112.654 114.554 -0.044 0.000 2.975 98 T HA 0.128 4.476 4.350 -0.003 0.000 0.257 98 T C 1.236 175.927 174.700 -0.015 0.000 1.003 98 T CA 1.241 63.328 62.100 -0.023 0.000 0.932 98 T CB 0.371 69.234 68.868 -0.009 0.000 1.087 98 T HN 0.406 nan 8.240 nan 0.000 0.512 99 D N 1.600 121.985 120.400 -0.026 0.000 2.347 99 D HA -0.037 4.601 4.640 -0.003 0.000 0.215 99 D C 0.350 176.660 176.300 0.016 0.000 0.976 99 D CA 0.047 54.044 54.000 -0.005 0.000 0.884 99 D CB -0.793 40.002 40.800 -0.007 0.000 0.915 99 D HN 0.227 nan 8.370 nan 0.000 0.526 100 N N 1.364 120.057 118.700 -0.011 0.000 2.735 100 N HA -0.166 4.573 4.740 -0.003 0.000 0.248 100 N C 0.029 175.646 175.510 0.177 0.000 1.083 100 N CA 1.184 54.291 53.050 0.095 0.000 0.703 100 N CB -1.496 37.125 38.487 0.224 0.000 1.005 100 N HN 0.621 nan 8.380 nan 0.000 0.550 101 D N -1.506 118.928 120.400 0.057 0.000 2.317 101 D HA -0.119 4.520 4.640 -0.003 0.000 0.211 101 D C 0.694 177.095 176.300 0.170 0.000 0.966 101 D CA 0.366 54.423 54.000 0.095 0.000 0.876 101 D CB -0.387 40.435 40.800 0.037 0.000 0.927 101 D HN 0.517 nan 8.370 nan 0.000 0.519 102 Y N 0.273 120.585 120.300 0.019 0.000 4.079 102 Y HA -0.285 4.264 4.550 -0.001 0.000 0.223 102 Y C 0.624 176.543 175.900 0.033 0.000 1.155 102 Y CA 0.815 58.932 58.100 0.028 0.000 1.805 102 Y CB -2.356 36.119 38.460 0.026 0.000 1.571 102 Y HN 0.373 nan 8.280 nan 0.000 0.654 103 N N -1.976 116.767 118.700 0.073 0.000 2.200 103 N HA 0.059 4.797 4.740 -0.003 0.000 0.224 103 N C 0.673 176.215 175.510 0.053 0.000 1.179 103 N CA 0.559 53.650 53.050 0.068 0.000 0.877 103 N CB 0.194 38.705 38.487 0.041 0.000 1.072 103 N HN 0.226 nan 8.380 nan 0.000 0.519 104 D N 1.045 121.457 120.400 0.020 0.000 2.117 104 D HA 0.012 4.650 4.640 -0.003 0.000 0.198 104 D C 0.218 176.554 176.300 0.059 0.000 0.982 104 D CA 1.138 55.148 54.000 0.017 0.000 0.828 104 D CB 0.163 40.947 40.800 -0.027 0.000 0.967 104 D HN 0.485 nan 8.370 nan 0.000 0.464 105 A N 0.370 123.238 122.820 0.081 0.000 2.356 105 A HA 0.557 4.875 4.320 -0.003 0.000 0.310 105 A C -0.813 176.872 177.584 0.167 0.000 1.075 105 A CA -0.543 51.573 52.037 0.130 0.000 0.746 105 A CB 2.043 21.119 19.000 0.126 0.000 1.221 105 A HN -0.081 nan 8.150 nan 0.000 0.443 106 V N 2.641 122.692 119.914 0.229 0.000 2.495 106 V HA 0.575 4.693 4.120 -0.003 0.000 0.298 106 V C -0.496 175.810 176.094 0.353 0.000 1.031 106 V CA -0.461 61.996 62.300 0.260 0.000 0.871 106 V CB 1.640 33.586 31.823 0.206 0.000 0.988 106 V HN 0.689 nan 8.190 nan 0.000 0.432 107 V N 5.256 125.348 119.914 0.298 0.000 2.588 107 V HA 0.570 4.688 4.120 -0.003 0.000 0.304 107 V C -0.494 175.769 176.094 0.282 0.000 1.042 107 V CA -0.625 61.850 62.300 0.293 0.000 0.877 107 V CB 2.163 34.148 31.823 0.271 0.000 0.996 107 V HN 0.580 nan 8.190 nan 0.000 0.425 108 V N 6.021 126.109 119.914 0.289 0.000 2.487 108 V HA 0.547 4.665 4.120 -0.003 0.000 0.298 108 V C -0.358 175.875 176.094 0.231 0.000 1.028 108 V CA -0.409 62.048 62.300 0.262 0.000 0.860 108 V CB 1.896 33.918 31.823 0.331 0.000 0.991 108 V HN 0.697 nan 8.190 nan 0.000 0.427 109 I N 6.196 126.875 120.570 0.182 0.000 2.404 109 I HA 0.511 4.679 4.170 -0.003 0.000 0.293 109 I C -0.450 175.789 176.117 0.204 0.000 0.992 109 I CA -0.348 61.086 61.300 0.223 0.000 1.149 109 I CB 1.722 39.788 38.000 0.110 0.000 1.315 109 I HN 0.773 nan 8.210 nan 0.000 0.446 110 N N 6.545 125.389 118.700 0.239 0.000 2.225 110 N HA 0.531 5.269 4.740 -0.003 0.000 0.298 110 N C -1.701 173.953 175.510 0.240 0.000 1.076 110 N CA -0.703 52.355 53.050 0.014 0.000 0.792 110 N CB 2.361 40.746 38.487 -0.171 0.000 1.498 110 N HN 0.743 nan 8.380 nan 0.000 0.474 111 W N 0.047 121.241 121.300 -0.175 0.000 3.066 111 W HA 0.663 5.322 4.660 -0.003 0.000 0.330 111 W C -3.127 173.309 176.519 -0.138 0.000 1.253 111 W CA -1.555 55.737 57.345 -0.087 0.000 1.187 111 W CB 0.490 29.947 29.460 -0.004 0.000 1.434 111 W HN 0.299 nan 8.180 nan 0.000 0.572 112 P HA 0.312 nan 4.420 nan 0.000 0.276 112 P C -0.609 176.748 177.300 0.095 0.000 1.261 112 P CA -0.038 63.184 63.100 0.204 0.000 0.800 112 P CB 1.699 33.482 31.700 0.138 0.000 1.066 113 L N -0.756 120.531 121.223 0.106 0.000 2.347 113 L HA 0.729 5.068 4.340 -0.003 0.000 0.268 113 L C 1.066 177.958 176.870 0.037 0.000 1.019 113 L CA -0.446 54.428 54.840 0.057 0.000 0.806 113 L CB 0.682 42.775 42.059 0.058 0.000 1.339 113 L HN 0.759 nan 8.230 nan 0.000 0.463 114 G N 0.000 108.813 108.800 0.022 0.000 5.446 114 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 114 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 114 G CA 0.000 45.109 45.100 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925