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 2jdm_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NASGTQTVNV 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 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 T N 2.731 117.265 114.554 -0.034 0.000 2.934 2 T HA 0.412 4.755 4.350 -0.013 0.000 0.306 2 T C -0.138 174.519 174.700 -0.072 0.000 1.042 2 T CA 0.449 62.518 62.100 -0.052 0.000 1.145 2 T CB 0.081 68.911 68.868 -0.063 0.000 0.982 2 T HN 0.516 nan 8.240 nan 0.000 0.544 3 Q N 0.534 120.285 119.800 -0.081 0.000 2.451 3 Q HA 0.533 4.865 4.340 -0.013 0.000 0.281 3 Q C 0.861 176.760 176.000 -0.167 0.000 1.099 3 Q CA -0.463 55.279 55.803 -0.102 0.000 0.806 3 Q CB 2.069 30.791 28.738 -0.028 0.000 1.419 3 Q HN 0.976 nan 8.270 nan 0.000 0.427 4 G N -0.035 108.599 108.800 -0.277 0.000 2.148 4 G HA2 -0.222 3.731 3.960 -0.013 0.000 0.254 4 G HA3 -0.222 3.731 3.960 -0.013 0.000 0.254 4 G C -0.292 174.226 174.900 -0.637 0.000 0.981 4 G CA 0.310 45.211 45.100 -0.332 0.000 0.670 4 G HN 0.311 nan 8.290 nan 0.000 0.528 5 V N 0.419 119.808 119.914 -0.874 0.000 2.487 5 V HA 0.828 4.940 4.120 -0.013 0.000 0.298 5 V C -0.465 175.129 176.094 -0.834 0.000 1.028 5 V CA -0.762 61.146 62.300 -0.652 0.000 0.860 5 V CB 1.366 33.009 31.823 -0.300 0.000 0.991 5 V HN 0.264 nan 8.190 nan 0.000 0.427 6 F N 0.980 120.906 119.950 -0.040 0.000 2.578 6 F HA 0.569 5.088 4.527 -0.013 0.000 0.311 6 F C 0.384 176.115 175.800 -0.114 0.000 1.094 6 F CA -0.768 57.204 58.000 -0.046 0.000 0.923 6 F CB 2.188 41.169 39.000 -0.032 0.000 1.230 6 F HN 0.241 nan 8.300 nan 0.000 0.450 7 T N 4.289 118.903 114.554 0.100 0.000 2.753 7 T HA 0.567 4.909 4.350 -0.013 0.000 0.297 7 T C -0.296 174.337 174.700 -0.112 0.000 0.981 7 T CA -0.317 61.771 62.100 -0.020 0.000 0.956 7 T CB 0.232 69.103 68.868 0.005 0.000 0.936 7 T HN 0.177 nan 8.240 nan 0.000 0.463 8 L N 5.097 126.130 121.223 -0.317 0.000 2.387 8 L HA 0.525 4.857 4.340 -0.013 0.000 0.266 8 L C -2.024 174.629 176.870 -0.362 0.000 1.059 8 L CA -2.363 52.098 54.840 -0.632 0.000 0.801 8 L CB 0.103 41.529 42.059 -1.054 0.000 1.223 8 L HN 0.346 nan 8.230 nan 0.000 0.456 9 P HA 0.125 nan 4.420 nan 0.000 0.266 9 P C -1.058 176.153 177.300 -0.148 0.000 1.195 9 P CA -0.278 62.731 63.100 -0.152 0.000 0.768 9 P CB 0.419 32.075 31.700 -0.073 0.000 0.838 10 A N 3.281 126.056 122.820 -0.076 0.000 2.462 10 A HA 0.143 4.456 4.320 -0.013 0.000 0.243 10 A C 0.820 178.383 177.584 -0.036 0.000 1.076 10 A CA -0.141 51.864 52.037 -0.055 0.000 0.773 10 A CB -0.634 18.348 19.000 -0.031 0.000 1.010 10 A HN 0.770 nan 8.150 nan 0.000 0.493 11 N N -0.214 118.474 118.700 -0.021 0.000 2.741 11 N HA -0.135 4.598 4.740 -0.013 0.000 0.250 11 N C -0.421 175.092 175.510 0.006 0.000 1.115 11 N CA 1.598 54.646 53.050 -0.003 0.000 0.724 11 N CB -1.777 36.709 38.487 -0.002 0.000 1.090 11 N HN 0.684 nan 8.380 nan 0.000 0.558 12 T N 0.935 115.493 114.554 0.006 0.000 2.807 12 T HA 0.380 4.723 4.350 -0.013 0.000 0.279 12 T C 0.657 175.408 174.700 0.085 0.000 0.993 12 T CA -0.656 61.457 62.100 0.022 0.000 0.970 12 T CB 1.928 70.779 68.868 -0.028 0.000 0.950 12 T HN 0.052 nan 8.240 nan 0.000 0.441 13 R N 1.951 122.495 120.500 0.072 0.000 2.643 13 R HA 0.505 4.838 4.340 -0.013 0.000 0.270 13 R C -0.422 175.987 176.300 0.181 0.000 1.061 13 R CA -0.111 56.019 56.100 0.050 0.000 1.107 13 R CB 0.245 30.544 30.300 -0.001 0.000 0.999 13 R HN 0.650 nan 8.270 nan 0.000 0.460 14 F N -1.885 118.075 119.950 0.018 0.000 2.626 14 F HA 0.665 5.184 4.527 -0.013 0.000 0.311 14 F C -0.138 175.709 175.800 0.078 0.000 1.088 14 F CA -1.469 56.578 58.000 0.077 0.000 0.949 14 F CB 1.059 40.086 39.000 0.045 0.000 1.322 14 F HN 0.481 nan 8.300 nan 0.000 0.461 15 G N 0.757 109.700 108.800 0.239 0.000 2.377 15 G HA2 0.548 4.500 3.960 -0.013 0.000 0.299 15 G HA3 0.548 4.500 3.960 -0.013 0.000 0.299 15 G C -1.766 173.309 174.900 0.291 0.000 1.150 15 G CA -0.918 44.264 45.100 0.136 0.000 0.847 15 G HN 1.043 nan 8.290 nan 0.000 0.501 16 V N 1.551 121.597 119.914 0.218 0.000 2.638 16 V HA 0.849 4.961 4.120 -0.013 0.000 0.306 16 V C -0.610 175.589 176.094 0.174 0.000 1.052 16 V CA -0.341 62.145 62.300 0.310 0.000 0.885 16 V CB 2.220 34.314 31.823 0.451 0.000 0.999 16 V HN 0.840 nan 8.190 nan 0.000 0.424 17 T N 5.843 120.456 114.554 0.099 0.000 2.971 17 T HA 0.803 5.145 4.350 -0.013 0.000 0.304 17 T C -0.649 173.905 174.700 -0.243 0.000 1.038 17 T CA -0.020 61.961 62.100 -0.199 0.000 1.007 17 T CB 1.593 70.343 68.868 -0.196 0.000 1.055 17 T HN 1.193 nan 8.240 nan 0.000 0.451 18 A N 2.756 125.293 122.820 -0.471 0.000 2.350 18 A HA 0.932 5.244 4.320 -0.013 0.000 0.324 18 A C -1.363 175.905 177.584 -0.526 0.000 1.118 18 A CA -0.649 51.239 52.037 -0.249 0.000 0.783 18 A CB 0.699 19.758 19.000 0.099 0.000 1.236 18 A HN 0.683 nan 8.150 nan 0.000 0.457 19 F N 0.707 120.681 119.950 0.040 0.000 2.532 19 F HA 0.703 5.224 4.527 -0.010 0.000 0.321 19 F C 0.554 176.376 175.800 0.037 0.000 1.089 19 F CA -0.502 57.513 58.000 0.024 0.000 0.926 19 F CB 2.428 41.443 39.000 0.025 0.000 1.168 19 F HN 0.699 nan 8.300 nan 0.000 0.459 20 A N 2.078 125.018 122.820 0.200 0.000 2.330 20 A HA 0.721 5.033 4.320 -0.013 0.000 0.327 20 A C -0.718 176.930 177.584 0.106 0.000 1.155 20 A CA -0.643 51.470 52.037 0.127 0.000 0.803 20 A CB 0.696 19.745 19.000 0.081 0.000 1.208 20 A HN 0.800 nan 8.150 nan 0.000 0.477 21 N N 0.886 119.634 118.700 0.079 0.000 2.716 21 N HA 0.505 5.237 4.740 -0.013 0.000 0.245 21 N C -1.082 174.447 175.510 0.032 0.000 1.495 21 N CA 0.212 53.293 53.050 0.051 0.000 0.759 21 N CB 1.564 40.078 38.487 0.045 0.000 1.261 21 N HN 0.954 nan 8.380 nan 0.000 0.515 22 A N -0.213 122.624 122.820 0.028 0.000 2.608 22 A HA 0.468 4.780 4.320 -0.013 0.000 0.292 22 A C 0.769 178.362 177.584 0.014 0.000 1.066 22 A CA -0.387 51.659 52.037 0.015 0.000 0.676 22 A CB 0.492 19.498 19.000 0.010 0.000 1.277 22 A HN 0.176 nan 8.150 nan 0.000 0.413 23 S N 0.103 115.808 115.700 0.008 0.000 2.453 23 S HA 0.245 4.708 4.470 -0.013 0.000 0.231 23 S C 1.016 175.622 174.600 0.009 0.000 1.005 23 S CA 0.998 59.203 58.200 0.008 0.000 0.949 23 S CB -0.361 62.842 63.200 0.005 0.000 0.774 23 S HN 1.860 nan 8.310 nan 0.000 0.510 24 G N 0.725 109.530 108.800 0.009 0.000 2.412 24 G HA2 0.491 4.443 3.960 -0.013 0.000 0.318 24 G HA3 0.491 4.443 3.960 -0.013 0.000 0.318 24 G C -0.669 174.241 174.900 0.016 0.000 1.146 24 G CA -0.619 44.487 45.100 0.010 0.000 0.882 24 G HN 0.194 nan 8.290 nan 0.000 0.501 25 T N 2.695 117.260 114.554 0.018 0.000 2.853 25 T HA 0.141 4.483 4.350 -0.013 0.000 0.298 25 T C 0.261 174.978 174.700 0.028 0.000 0.978 25 T CA 0.125 62.239 62.100 0.024 0.000 1.152 25 T CB 0.611 69.492 68.868 0.022 0.000 0.914 25 T HN 0.374 nan 8.240 nan 0.000 0.539 26 Q N 2.313 122.136 119.800 0.039 0.000 2.230 26 Q HA 0.416 4.748 4.340 -0.013 0.000 0.248 26 Q C -0.196 175.838 176.000 0.056 0.000 0.915 26 Q CA -0.198 55.634 55.803 0.048 0.000 0.900 26 Q CB 1.522 30.299 28.738 0.064 0.000 1.229 26 Q HN 0.535 nan 8.270 nan 0.000 0.439 27 T N 1.295 115.881 114.554 0.052 0.000 2.890 27 T HA 0.430 4.772 4.350 -0.013 0.000 0.295 27 T C -0.588 174.143 174.700 0.052 0.000 0.993 27 T CA -0.440 61.690 62.100 0.050 0.000 0.979 27 T CB 1.165 70.049 68.868 0.027 0.000 0.967 27 T HN 0.222 nan 8.240 nan 0.000 0.441 28 V N 5.093 125.047 119.914 0.066 0.000 2.417 28 V HA 0.498 4.611 4.120 -0.013 0.000 0.291 28 V C -0.223 175.836 176.094 -0.058 0.000 1.024 28 V CA -0.978 61.356 62.300 0.056 0.000 0.861 28 V CB 1.515 33.439 31.823 0.167 0.000 0.985 28 V HN 0.761 nan 8.190 nan 0.000 0.436 29 N N 3.195 121.865 118.700 -0.049 0.000 2.342 29 N HA 0.556 5.289 4.740 -0.013 0.000 0.293 29 N C -1.091 174.379 175.510 -0.065 0.000 1.026 29 N CA -0.320 52.674 53.050 -0.094 0.000 0.857 29 N CB 2.595 41.051 38.487 -0.052 0.000 1.256 29 N HN 0.372 nan 8.380 nan 0.000 0.484 30 V N 3.335 123.185 119.914 -0.107 0.000 2.357 30 V HA 0.425 4.538 4.120 -0.013 0.000 0.284 30 V C -0.163 175.933 176.094 0.003 0.000 1.018 30 V CA -0.696 61.595 62.300 -0.015 0.000 0.841 30 V CB 1.273 33.099 31.823 0.005 0.000 0.991 30 V HN 0.425 nan 8.190 nan 0.000 0.437 31 L N 5.670 126.912 121.223 0.032 0.000 2.307 31 L HA 0.643 4.976 4.340 -0.013 0.000 0.284 31 L C -0.301 176.598 176.870 0.048 0.000 1.023 31 L CA -0.288 54.565 54.840 0.022 0.000 0.810 31 L CB 1.921 43.982 42.059 0.003 0.000 1.231 31 L HN 0.374 nan 8.230 nan 0.000 0.423 32 V N 3.154 123.096 119.914 0.048 0.000 2.444 32 V HA 0.334 4.446 4.120 -0.013 0.000 0.294 32 V C 0.240 176.348 176.094 0.023 0.000 1.022 32 V CA -0.747 61.589 62.300 0.060 0.000 0.850 32 V CB 1.378 33.269 31.823 0.113 0.000 0.992 32 V HN 0.869 nan 8.190 nan 0.000 0.426 33 N N 5.198 123.902 118.700 0.006 0.000 2.714 33 N HA -0.239 4.493 4.740 -0.013 0.000 0.252 33 N C 0.642 176.148 175.510 -0.006 0.000 1.014 33 N CA 1.153 54.200 53.050 -0.005 0.000 0.735 33 N CB -0.994 37.491 38.487 -0.004 0.000 0.924 33 N HN 0.916 nan 8.380 nan 0.000 0.540 34 N N -2.181 116.515 118.700 -0.008 0.000 2.800 34 N HA -0.206 4.527 4.740 -0.013 0.000 0.250 34 N C -1.292 174.213 175.510 -0.009 0.000 1.078 34 N CA 1.473 54.516 53.050 -0.011 0.000 0.804 34 N CB -0.747 37.732 38.487 -0.013 0.000 1.135 34 N HN 0.678 nan 8.380 nan 0.000 0.565 35 E N 0.547 120.744 120.200 -0.005 0.000 2.248 35 E HA 0.283 4.626 4.350 -0.013 0.000 0.267 35 E C -0.232 176.363 176.600 -0.009 0.000 0.877 35 E CA -0.403 55.993 56.400 -0.008 0.000 0.759 35 E CB 1.356 31.052 29.700 -0.006 0.000 1.182 35 E HN -0.047 nan 8.360 nan 0.000 0.418 36 T N 1.947 116.490 114.554 -0.019 0.000 2.831 36 T HA 0.151 4.493 4.350 -0.013 0.000 0.291 36 T C 0.903 175.582 174.700 -0.036 0.000 0.981 36 T CA 0.446 62.526 62.100 -0.033 0.000 1.174 36 T CB 0.559 69.401 68.868 -0.043 0.000 0.929 36 T HN 0.580 nan 8.240 nan 0.000 0.532 37 A N 2.562 125.357 122.820 -0.041 0.000 2.192 37 A HA 0.733 5.046 4.320 -0.013 0.000 0.208 37 A C 0.940 178.468 177.584 -0.093 0.000 1.220 37 A CA 0.379 52.389 52.037 -0.045 0.000 0.900 37 A CB 0.507 19.503 19.000 -0.008 0.000 0.937 37 A HN 0.997 nan 8.150 nan 0.000 0.487 38 A N -1.202 121.521 122.820 -0.162 0.000 2.589 38 A HA 0.656 4.968 4.320 -0.013 0.000 0.296 38 A C -0.852 176.459 177.584 -0.455 0.000 1.062 38 A CA -0.248 51.597 52.037 -0.320 0.000 0.686 38 A CB 0.879 19.624 19.000 -0.424 0.000 1.282 38 A HN 0.143 nan 8.150 nan 0.000 0.404 39 T N 1.767 116.025 114.554 -0.494 0.000 2.928 39 T HA 0.672 5.014 4.350 -0.013 0.000 0.296 39 T C -1.317 173.180 174.700 -0.338 0.000 1.000 39 T CA -0.068 61.797 62.100 -0.392 0.000 0.989 39 T CB 0.408 69.186 68.868 -0.150 0.000 1.005 39 T HN 0.382 nan 8.240 nan 0.000 0.442 40 F N 1.224 121.177 119.950 0.005 0.000 2.538 40 F HA 0.847 5.367 4.527 -0.013 0.000 0.325 40 F C 0.615 176.414 175.800 -0.001 0.000 1.066 40 F CA -1.204 56.792 58.000 -0.006 0.000 0.946 40 F CB 2.134 41.124 39.000 -0.018 0.000 1.199 40 F HN 0.496 nan 8.300 nan 0.000 0.473 41 S N 0.141 115.960 115.700 0.198 0.000 2.537 41 S HA 0.886 5.348 4.470 -0.013 0.000 0.270 41 S C -0.723 173.921 174.600 0.073 0.000 1.142 41 S CA 0.064 58.329 58.200 0.108 0.000 0.870 41 S CB 1.694 64.937 63.200 0.071 0.000 1.112 41 S HN 1.365 nan 8.310 nan 0.000 0.466 42 G N 1.838 110.672 108.800 0.056 0.000 2.320 42 G HA2 0.464 4.417 3.960 -0.013 0.000 0.296 42 G HA3 0.464 4.417 3.960 -0.013 0.000 0.296 42 G C -2.379 172.543 174.900 0.036 0.000 1.306 42 G CA -0.387 44.736 45.100 0.037 0.000 0.836 42 G HN 0.659 nan 8.290 nan 0.000 0.517 43 Q N 0.082 119.900 119.800 0.029 0.000 2.274 43 Q HA 0.661 4.993 4.340 -0.013 0.000 0.268 43 Q C -1.508 174.509 176.000 0.028 0.000 1.015 43 Q CA -0.567 55.253 55.803 0.028 0.000 0.775 43 Q CB 1.731 30.482 28.738 0.022 0.000 1.256 43 Q HN 1.046 nan 8.270 nan 0.000 0.442 44 S N 1.635 117.355 115.700 0.034 0.000 2.535 44 S HA 0.455 4.917 4.470 -0.013 0.000 0.272 44 S C -0.356 174.265 174.600 0.036 0.000 1.149 44 S CA -0.038 58.183 58.200 0.035 0.000 0.888 44 S CB 1.205 64.432 63.200 0.045 0.000 1.110 44 S HN 0.600 nan 8.310 nan 0.000 0.463 45 T N 0.889 115.460 114.554 0.029 0.000 3.243 45 T HA 0.373 4.715 4.350 -0.013 0.000 0.264 45 T C 0.168 174.883 174.700 0.026 0.000 1.000 45 T CA -0.319 61.797 62.100 0.026 0.000 0.901 45 T CB -0.560 68.319 68.868 0.017 0.000 1.083 45 T HN 0.420 nan 8.240 nan 0.000 0.559 46 N N 1.454 120.175 118.700 0.035 0.000 2.545 46 N HA 0.175 4.907 4.740 -0.013 0.000 0.283 46 N C -0.062 175.480 175.510 0.054 0.000 1.596 46 N CA -0.240 52.831 53.050 0.033 0.000 0.862 46 N CB -0.247 38.255 38.487 0.026 0.000 1.422 46 N HN 0.214 nan 8.380 nan 0.000 0.489 47 N N -0.327 118.419 118.700 0.077 0.000 2.747 47 N HA -0.191 4.542 4.740 -0.013 0.000 0.249 47 N C -0.620 175.017 175.510 0.212 0.000 1.107 47 N CA 0.812 53.946 53.050 0.140 0.000 0.707 47 N CB -1.233 37.292 38.487 0.064 0.000 1.054 47 N HN 0.499 nan 8.380 nan 0.000 0.555 48 A N -0.486 122.412 122.820 0.130 0.000 2.531 48 A HA 0.311 4.623 4.320 -0.013 0.000 0.236 48 A C 0.718 178.341 177.584 0.066 0.000 1.062 48 A CA 0.198 52.286 52.037 0.085 0.000 0.760 48 A CB 0.479 19.503 19.000 0.040 0.000 0.995 48 A HN 0.347 nan 8.150 nan 0.000 0.501 49 V N 5.489 125.391 119.914 -0.019 0.000 2.287 49 V HA 0.021 4.133 4.120 -0.013 0.000 0.246 49 V C 1.456 177.408 176.094 -0.236 0.000 1.165 49 V CA 0.677 62.831 62.300 -0.243 0.000 1.088 49 V CB -0.813 30.858 31.823 -0.252 0.000 1.242 49 V HN 0.829 nan 8.190 nan 0.000 0.497 50 I N 1.157 121.599 120.570 -0.215 0.000 2.756 50 I HA 0.347 4.509 4.170 -0.013 0.000 0.262 50 I C 0.919 176.881 176.117 -0.257 0.000 1.225 50 I CA 0.948 62.161 61.300 -0.144 0.000 1.472 50 I CB -0.013 37.967 38.000 -0.032 0.000 1.094 50 I HN 0.551 nan 8.210 nan 0.000 0.454 51 G N -0.399 108.052 108.800 -0.583 0.000 2.667 51 G HA2 0.499 4.452 3.960 -0.013 0.000 0.294 51 G HA3 0.499 4.452 3.960 -0.013 0.000 0.294 51 G C -1.462 172.665 174.900 -1.287 0.000 1.467 51 G CA -0.163 44.280 45.100 -1.095 0.000 0.852 51 G HN 0.037 nan 8.290 nan 0.000 0.521 52 T N -0.605 113.398 114.554 -0.918 0.000 2.956 52 T HA 0.740 5.083 4.350 -0.013 0.000 0.312 52 T C -1.224 173.348 174.700 -0.214 0.000 1.151 52 T CA -0.385 61.398 62.100 -0.528 0.000 1.024 52 T CB 1.979 70.661 68.868 -0.310 0.000 1.140 52 T HN 0.838 nan 8.240 nan 0.000 0.473 53 Q N 2.169 121.961 119.800 -0.013 0.000 2.527 53 Q HA 0.625 4.957 4.340 -0.013 0.000 0.280 53 Q C -2.033 173.956 176.000 -0.018 0.000 0.977 53 Q CA -0.768 55.076 55.803 0.068 0.000 0.837 53 Q CB 2.221 31.119 28.738 0.266 0.000 1.454 53 Q HN 0.551 nan 8.270 nan 0.000 0.387 54 V N 3.983 123.849 119.914 -0.081 0.000 2.398 54 V HA 0.565 4.678 4.120 -0.013 0.000 0.286 54 V C -0.414 175.511 176.094 -0.281 0.000 1.026 54 V CA -0.382 61.809 62.300 -0.181 0.000 0.868 54 V CB 1.180 32.936 31.823 -0.111 0.000 0.982 54 V HN 0.627 nan 8.190 nan 0.000 0.443 55 L N 3.620 124.488 121.223 -0.593 0.000 2.309 55 L HA 0.637 4.970 4.340 -0.013 0.000 0.261 55 L C -0.214 176.317 176.870 -0.566 0.000 1.021 55 L CA -0.721 53.756 54.840 -0.604 0.000 0.823 55 L CB 2.098 43.705 42.059 -0.754 0.000 1.366 55 L HN 0.507 nan 8.230 nan 0.000 0.423 56 N N -0.091 118.478 118.700 -0.219 0.000 2.421 56 N HA 0.103 4.836 4.740 -0.013 0.000 0.285 56 N C 0.698 176.305 175.510 0.161 0.000 1.027 56 N CA -0.036 53.001 53.050 -0.023 0.000 0.918 56 N CB 1.992 40.467 38.487 -0.019 0.000 1.152 56 N HN 0.721 nan 8.380 nan 0.000 0.485 57 S N 2.106 117.973 115.700 0.278 0.000 2.500 57 S HA 0.059 4.521 4.470 -0.013 0.000 0.239 57 S C 1.127 175.765 174.600 0.062 0.000 0.989 57 S CA 0.625 58.944 58.200 0.198 0.000 0.951 57 S CB -0.698 62.485 63.200 -0.029 0.000 0.759 57 S HN 1.014 nan 8.310 nan 0.000 0.523 58 G N 1.017 109.843 108.800 0.043 0.000 2.796 58 G HA2 -0.262 3.691 3.960 -0.013 0.000 0.226 58 G HA3 -0.262 3.691 3.960 -0.013 0.000 0.226 58 G C 0.669 175.566 174.900 -0.005 0.000 1.381 58 G CA 0.403 45.511 45.100 0.015 0.000 0.867 58 G HN 1.208 nan 8.290 nan 0.000 0.552 59 S N -0.929 114.768 115.700 -0.006 0.000 2.383 59 S HA -0.134 4.328 4.470 -0.013 0.000 0.229 59 S C 2.581 177.170 174.600 -0.018 0.000 1.030 59 S CA 2.561 60.754 58.200 -0.011 0.000 1.002 59 S CB -0.538 62.657 63.200 -0.008 0.000 0.829 59 S HN 2.284 nan 8.310 nan 0.000 0.467 60 S N 0.702 116.389 115.700 -0.021 0.000 2.458 60 S HA 0.379 4.841 4.470 -0.013 0.000 0.223 60 S C 1.861 176.432 174.600 -0.048 0.000 1.019 60 S CA 0.694 58.876 58.200 -0.029 0.000 0.937 60 S CB -0.962 62.223 63.200 -0.025 0.000 0.788 60 S HN 1.529 nan 8.310 nan 0.000 0.511 61 G N 1.590 110.354 108.800 -0.060 0.000 2.166 61 G HA2 -0.347 3.605 3.960 -0.013 0.000 0.260 61 G HA3 -0.347 3.605 3.960 -0.013 0.000 0.260 61 G C -0.018 174.801 174.900 -0.133 0.000 0.986 61 G CA 0.640 45.672 45.100 -0.114 0.000 0.683 61 G HN 0.791 nan 8.290 nan 0.000 0.527 62 K N 0.309 120.660 120.400 -0.081 0.000 2.339 62 K HA 0.507 4.820 4.320 -0.013 0.000 0.286 62 K C -0.335 176.222 176.600 -0.072 0.000 1.050 62 K CA -0.378 55.866 56.287 -0.072 0.000 0.956 62 K CB 0.728 33.200 32.500 -0.046 0.000 0.990 62 K HN 0.051 nan 8.250 nan 0.000 0.475 63 V N 4.799 124.665 119.914 -0.079 0.000 2.577 63 V HA 0.271 4.384 4.120 -0.013 0.000 0.303 63 V C -0.805 175.295 176.094 0.010 0.000 1.042 63 V CA -0.801 61.467 62.300 -0.053 0.000 0.872 63 V CB 1.607 33.287 31.823 -0.238 0.000 0.998 63 V HN 0.845 nan 8.190 nan 0.000 0.423 64 Q N 2.996 122.808 119.800 0.020 0.000 2.356 64 Q HA 0.771 5.103 4.340 -0.013 0.000 0.270 64 Q C -1.968 174.062 176.000 0.050 0.000 1.058 64 Q CA -0.510 55.289 55.803 -0.007 0.000 0.802 64 Q CB 2.604 31.318 28.738 -0.040 0.000 1.303 64 Q HN 0.565 nan 8.270 nan 0.000 0.444 65 V N 3.674 123.626 119.914 0.063 0.000 2.459 65 V HA 0.446 4.559 4.120 -0.013 0.000 0.295 65 V C -0.652 175.476 176.094 0.057 0.000 1.029 65 V CA -0.560 61.801 62.300 0.102 0.000 0.874 65 V CB 1.709 33.653 31.823 0.203 0.000 0.985 65 V HN 0.795 nan 8.190 nan 0.000 0.438 66 Q N 2.999 122.826 119.800 0.046 0.000 2.347 66 Q HA 0.750 5.083 4.340 -0.013 0.000 0.271 66 Q C -1.619 174.407 176.000 0.042 0.000 1.064 66 Q CA -0.719 55.104 55.803 0.033 0.000 0.800 66 Q CB 3.156 31.901 28.738 0.012 0.000 1.304 66 Q HN 0.537 nan 8.270 nan 0.000 0.438 67 V N 1.349 121.291 119.914 0.047 0.000 2.656 67 V HA 0.656 4.769 4.120 -0.013 0.000 0.307 67 V C -0.527 175.587 176.094 0.033 0.000 1.051 67 V CA -0.578 61.752 62.300 0.050 0.000 0.893 67 V CB 1.944 33.808 31.823 0.070 0.000 0.999 67 V HN 0.926 nan 8.190 nan 0.000 0.426 68 S N 2.901 118.617 115.700 0.027 0.000 2.569 68 S HA 0.914 5.377 4.470 -0.013 0.000 0.280 68 S C -1.308 173.302 174.600 0.018 0.000 1.111 68 S CA -0.737 57.474 58.200 0.018 0.000 0.887 68 S CB 2.160 65.367 63.200 0.012 0.000 1.095 68 S HN 0.518 nan 8.310 nan 0.000 0.476 69 V N 2.543 122.463 119.914 0.010 0.000 2.686 69 V HA 0.425 4.538 4.120 -0.013 0.000 0.306 69 V C -0.463 175.634 176.094 0.005 0.000 1.065 69 V CA -0.509 61.796 62.300 0.009 0.000 0.894 69 V CB 1.129 32.954 31.823 0.004 0.000 1.004 69 V HN 1.268 nan 8.190 nan 0.000 0.424 70 N N 2.255 120.959 118.700 0.006 0.000 2.702 70 N HA -0.182 4.550 4.740 -0.013 0.000 0.255 70 N C 0.846 176.358 175.510 0.004 0.000 0.983 70 N CA 1.552 54.605 53.050 0.005 0.000 0.768 70 N CB -1.405 37.084 38.487 0.003 0.000 0.918 70 N HN 1.972 nan 8.380 nan 0.000 0.540 71 G N -1.946 106.856 108.800 0.005 0.000 2.179 71 G HA2 -0.384 3.568 3.960 -0.013 0.000 0.257 71 G HA3 -0.384 3.568 3.960 -0.013 0.000 0.257 71 G C -0.118 174.783 174.900 0.003 0.000 1.010 71 G CA 0.442 45.544 45.100 0.003 0.000 0.736 71 G HN 0.800 nan 8.290 nan 0.000 0.513 72 R N 0.095 120.597 120.500 0.003 0.000 2.534 72 R HA 0.438 4.771 4.340 -0.013 0.000 0.301 72 R C -2.814 173.489 176.300 0.004 0.000 0.961 72 R CA -2.012 54.089 56.100 0.002 0.000 0.871 72 R CB 2.123 32.423 30.300 -0.000 0.000 1.170 72 R HN 0.017 nan 8.270 nan 0.000 0.446 73 P HA 0.080 nan 4.420 nan 0.000 0.271 73 P C -0.672 176.634 177.300 0.010 0.000 1.220 73 P CA 0.037 63.143 63.100 0.010 0.000 0.768 73 P CB 0.953 32.659 31.700 0.010 0.000 0.848 74 S N 1.666 117.374 115.700 0.013 0.000 2.601 74 S HA 0.145 4.607 4.470 -0.013 0.000 0.271 74 S C 0.040 174.658 174.600 0.031 0.000 1.305 74 S CA -0.268 57.935 58.200 0.005 0.000 1.022 74 S CB 0.217 63.420 63.200 0.004 0.000 0.940 74 S HN 0.469 nan 8.310 nan 0.000 0.525 75 D N 1.142 121.561 120.400 0.032 0.000 2.350 75 D HA 0.356 4.988 4.640 -0.013 0.000 0.249 75 D C -0.776 175.653 176.300 0.214 0.000 1.119 75 D CA -0.011 54.060 54.000 0.118 0.000 0.886 75 D CB 0.397 41.296 40.800 0.165 0.000 1.195 75 D HN 0.264 nan 8.370 nan 0.000 0.437 76 L N 3.125 124.468 121.223 0.200 0.000 2.334 76 L HA 0.635 4.967 4.340 -0.013 0.000 0.273 76 L C -0.506 176.457 176.870 0.155 0.000 1.013 76 L CA -1.300 53.656 54.840 0.194 0.000 0.816 76 L CB 1.765 43.888 42.059 0.107 0.000 1.278 76 L HN 0.279 nan 8.230 nan 0.000 0.431 77 V N -0.666 119.331 119.914 0.138 0.000 2.789 77 V HA 0.949 5.061 4.120 -0.013 0.000 0.311 77 V C -0.383 175.766 176.094 0.091 0.000 1.073 77 V CA -0.452 61.864 62.300 0.026 0.000 0.921 77 V CB 1.643 33.387 31.823 -0.131 0.000 1.009 77 V HN 0.904 nan 8.190 nan 0.000 0.426 78 S N 1.665 117.418 115.700 0.088 0.000 2.596 78 S HA 1.029 5.492 4.470 -0.013 0.000 0.270 78 S C -0.588 174.124 174.600 0.187 0.000 1.155 78 S CA -0.238 58.078 58.200 0.194 0.000 0.827 78 S CB 1.650 65.002 63.200 0.254 0.000 1.130 78 S HN 2.648 nan 8.310 nan 0.000 0.467 79 A N 0.499 123.481 122.820 0.270 0.000 2.586 79 A HA 0.783 5.095 4.320 -0.013 0.000 0.291 79 A C -1.708 176.006 177.584 0.216 0.000 1.062 79 A CA -0.686 51.483 52.037 0.221 0.000 0.666 79 A CB 1.491 20.554 19.000 0.105 0.000 1.281 79 A HN 0.975 nan 8.150 nan 0.000 0.421 80 Q N 0.531 120.433 119.800 0.170 0.000 2.337 80 Q HA 0.698 5.031 4.340 -0.013 0.000 0.266 80 Q C -1.773 174.256 176.000 0.049 0.000 1.023 80 Q CA -0.652 55.201 55.803 0.083 0.000 0.829 80 Q CB 2.011 30.833 28.738 0.140 0.000 1.306 80 Q HN 0.742 nan 8.270 nan 0.000 0.449 81 V N 4.874 124.802 119.914 0.023 0.000 2.588 81 V HA 0.539 4.652 4.120 -0.013 0.000 0.304 81 V C -0.466 175.641 176.094 0.022 0.000 1.042 81 V CA -0.698 61.616 62.300 0.023 0.000 0.877 81 V CB 1.731 33.556 31.823 0.003 0.000 0.996 81 V HN 0.723 nan 8.190 nan 0.000 0.425 82 I N 5.120 125.688 120.570 -0.004 0.000 2.389 82 I HA 0.481 4.643 4.170 -0.013 0.000 0.288 82 I C -0.671 175.443 176.117 -0.005 0.000 0.999 82 I CA -0.439 60.837 61.300 -0.040 0.000 1.129 82 I CB 1.723 39.690 38.000 -0.055 0.000 1.288 82 I HN 0.338 nan 8.210 nan 0.000 0.444 83 L N 4.898 126.127 121.223 0.010 0.000 2.322 83 L HA 0.327 4.660 4.340 -0.013 0.000 0.279 83 L C 1.101 177.967 176.870 -0.007 0.000 1.036 83 L CA -0.483 54.369 54.840 0.020 0.000 0.807 83 L CB 1.547 43.651 42.059 0.074 0.000 1.226 83 L HN 0.713 nan 8.230 nan 0.000 0.433 84 T N 2.424 116.976 114.554 -0.004 0.000 3.760 84 T HA -0.262 4.081 4.350 -0.013 0.000 0.366 84 T C 1.013 175.704 174.700 -0.015 0.000 0.761 84 T CA 1.203 63.298 62.100 -0.008 0.000 1.887 84 T CB -1.210 67.655 68.868 -0.006 0.000 1.811 84 T HN 0.885 nan 8.240 nan 0.000 0.749 85 N N -0.422 118.269 118.700 -0.016 0.000 2.678 85 N HA -0.185 4.548 4.740 -0.013 0.000 0.250 85 N C 0.486 175.981 175.510 -0.025 0.000 1.136 85 N CA 2.095 55.136 53.050 -0.015 0.000 0.757 85 N CB -0.356 38.129 38.487 -0.004 0.000 1.135 85 N HN 0.769 nan 8.380 nan 0.000 0.565 86 E N -1.836 118.332 120.200 -0.052 0.000 2.652 86 E HA 0.209 4.552 4.350 -0.013 0.000 0.197 86 E C -0.465 176.045 176.600 -0.150 0.000 0.936 86 E CA -0.164 56.195 56.400 -0.068 0.000 1.638 86 E CB 0.026 29.700 29.700 -0.042 0.000 1.884 86 E HN 0.245 nan 8.360 nan 0.000 1.005 87 L N 2.724 123.841 121.223 -0.176 0.000 2.265 87 L HA 0.408 4.740 4.340 -0.013 0.000 0.289 87 L C -1.059 175.533 176.870 -0.463 0.000 1.033 87 L CA -0.232 54.428 54.840 -0.300 0.000 0.814 87 L CB 0.754 42.714 42.059 -0.165 0.000 1.203 87 L HN -0.155 nan 8.230 nan 0.000 0.423 88 N N 4.504 122.676 118.700 -0.880 0.000 2.361 88 N HA 0.666 5.399 4.740 -0.013 0.000 0.302 88 N C -1.607 173.173 175.510 -1.217 0.000 1.074 88 N CA -0.123 52.242 53.050 -1.140 0.000 0.850 88 N CB 1.289 38.446 38.487 -2.216 0.000 1.228 88 N HN 0.298 nan 8.380 nan 0.000 0.491 89 F N 0.604 120.218 119.950 -0.559 0.000 2.547 89 F HA 0.678 5.200 4.527 -0.008 0.000 0.316 89 F C -0.135 175.486 175.800 -0.299 0.000 1.121 89 F CA -1.080 56.724 58.000 -0.328 0.000 0.911 89 F CB 1.708 40.599 39.000 -0.181 0.000 1.179 89 F HN 0.385 nan 8.300 nan 0.000 0.443 90 A N 4.797 127.553 122.820 -0.107 0.000 2.303 90 A HA 0.896 5.209 4.320 -0.013 0.000 0.320 90 A C -1.193 176.267 177.584 -0.208 0.000 1.192 90 A CA -0.581 51.193 52.037 -0.438 0.000 0.821 90 A CB 0.698 18.991 19.000 -1.179 0.000 1.188 90 A HN 0.791 nan 8.150 nan 0.000 0.492 91 L N 2.764 123.958 121.223 -0.048 0.000 2.362 91 L HA 0.710 5.042 4.340 -0.013 0.000 0.275 91 L C -0.963 176.050 176.870 0.239 0.000 0.998 91 L CA -0.958 53.950 54.840 0.113 0.000 0.820 91 L CB 2.030 44.138 42.059 0.081 0.000 1.270 91 L HN 0.406 nan 8.230 nan 0.000 0.415 92 V N 1.268 121.328 119.914 0.243 0.000 2.638 92 V HA 0.756 4.868 4.120 -0.013 0.000 0.306 92 V C 0.215 176.435 176.094 0.211 0.000 1.052 92 V CA -0.486 61.970 62.300 0.261 0.000 0.885 92 V CB 1.856 33.860 31.823 0.302 0.000 0.999 92 V HN 0.882 nan 8.190 nan 0.000 0.424 93 G N 2.241 111.162 108.800 0.202 0.000 2.473 93 G HA2 0.806 4.758 3.960 -0.013 0.000 0.321 93 G HA3 0.806 4.758 3.960 -0.013 0.000 0.321 93 G C -0.626 174.440 174.900 0.277 0.000 1.200 93 G CA -0.390 44.846 45.100 0.225 0.000 0.963 93 G HN 1.017 nan 8.290 nan 0.000 0.483 94 S N -0.549 115.290 115.700 0.231 0.000 2.541 94 S HA 0.665 5.128 4.470 -0.013 0.000 0.271 94 S C -1.378 173.165 174.600 -0.096 0.000 1.133 94 S CA -0.885 57.400 58.200 0.142 0.000 0.876 94 S CB 2.559 65.818 63.200 0.100 0.000 1.105 94 S HN 0.636 nan 8.310 nan 0.000 0.470 95 E N 0.832 120.832 120.200 -0.334 0.000 2.176 95 E HA 0.462 4.804 4.350 -0.013 0.000 0.267 95 E C -0.458 175.992 176.600 -0.249 0.000 0.893 95 E CA -0.587 55.484 56.400 -0.548 0.000 0.761 95 E CB 1.442 30.392 29.700 -1.249 0.000 1.133 95 E HN 0.715 nan 8.360 nan 0.000 0.409 96 D N 2.398 122.699 120.400 -0.165 0.000 2.407 96 D HA 0.222 4.855 4.640 -0.013 0.000 0.208 96 D C 0.739 176.994 176.300 -0.075 0.000 1.083 96 D CA 0.352 54.300 54.000 -0.087 0.000 0.844 96 D CB 0.497 41.269 40.800 -0.048 0.000 0.967 96 D HN 0.397 nan 8.370 nan 0.000 0.506 97 G N -0.341 108.399 108.800 -0.099 0.000 3.265 97 G HA2 0.370 4.322 3.960 -0.013 0.000 0.171 97 G HA3 0.370 4.322 3.960 -0.013 0.000 0.171 97 G C 0.520 175.380 174.900 -0.067 0.000 1.110 97 G CA 0.209 45.269 45.100 -0.066 0.000 0.855 97 G HN 0.159 nan 8.290 nan 0.000 0.658 98 T N -2.009 112.517 114.554 -0.047 0.000 2.958 98 T HA 0.115 4.457 4.350 -0.013 0.000 0.256 98 T C 1.288 175.979 174.700 -0.015 0.000 0.983 98 T CA 1.242 63.327 62.100 -0.025 0.000 0.924 98 T CB 0.362 69.224 68.868 -0.011 0.000 1.136 98 T HN 0.391 nan 8.240 nan 0.000 0.506 99 D N 1.819 122.204 120.400 -0.025 0.000 2.347 99 D HA -0.045 4.588 4.640 -0.013 0.000 0.215 99 D C 0.342 176.652 176.300 0.017 0.000 0.976 99 D CA 0.104 54.101 54.000 -0.004 0.000 0.884 99 D CB -0.825 39.971 40.800 -0.006 0.000 0.915 99 D HN 0.255 nan 8.370 nan 0.000 0.526 100 N N 1.473 120.169 118.700 -0.007 0.000 2.721 100 N HA -0.175 4.557 4.740 -0.013 0.000 0.249 100 N C 0.168 175.792 175.510 0.190 0.000 1.072 100 N CA 1.213 54.319 53.050 0.093 0.000 0.710 100 N CB -1.493 37.127 38.487 0.222 0.000 0.993 100 N HN 0.632 nan 8.380 nan 0.000 0.547 101 D N -1.297 119.145 120.400 0.070 0.000 2.317 101 D HA -0.144 4.488 4.640 -0.013 0.000 0.211 101 D C 0.720 177.127 176.300 0.179 0.000 0.966 101 D CA 0.343 54.406 54.000 0.104 0.000 0.876 101 D CB -0.425 40.401 40.800 0.043 0.000 0.927 101 D HN 0.536 nan 8.370 nan 0.000 0.519 102 Y N 0.253 120.566 120.300 0.022 0.000 3.978 102 Y HA -0.300 4.243 4.550 -0.012 0.000 0.219 102 Y C 0.714 176.635 175.900 0.037 0.000 1.153 102 Y CA 0.868 58.987 58.100 0.030 0.000 1.718 102 Y CB -2.376 36.102 38.460 0.029 0.000 1.541 102 Y HN 0.363 nan 8.280 nan 0.000 0.640 103 N N -1.841 116.909 118.700 0.084 0.000 2.204 103 N HA 0.047 4.779 4.740 -0.013 0.000 0.219 103 N C 0.657 176.204 175.510 0.062 0.000 1.151 103 N CA 0.566 53.662 53.050 0.077 0.000 0.867 103 N CB 0.182 38.699 38.487 0.050 0.000 1.043 103 N HN 0.228 nan 8.380 nan 0.000 0.516 104 D N 1.072 121.491 120.400 0.031 0.000 2.097 104 D HA 0.003 4.635 4.640 -0.013 0.000 0.197 104 D C 0.247 176.585 176.300 0.063 0.000 0.984 104 D CA 1.201 55.215 54.000 0.024 0.000 0.826 104 D CB 0.090 40.878 40.800 -0.020 0.000 0.973 104 D HN 0.478 nan 8.370 nan 0.000 0.460 105 A N 0.470 123.340 122.820 0.085 0.000 2.356 105 A HA 0.556 4.869 4.320 -0.013 0.000 0.310 105 A C -0.746 176.940 177.584 0.170 0.000 1.075 105 A CA -0.535 51.581 52.037 0.131 0.000 0.746 105 A CB 1.978 21.051 19.000 0.122 0.000 1.221 105 A HN -0.072 nan 8.150 nan 0.000 0.443 106 V N 2.742 122.797 119.914 0.235 0.000 2.495 106 V HA 0.563 4.676 4.120 -0.013 0.000 0.298 106 V C -0.482 175.835 176.094 0.371 0.000 1.031 106 V CA -0.454 62.011 62.300 0.275 0.000 0.871 106 V CB 1.643 33.599 31.823 0.223 0.000 0.988 106 V HN 0.680 nan 8.190 nan 0.000 0.432 107 V N 5.253 125.353 119.914 0.310 0.000 2.588 107 V HA 0.570 4.683 4.120 -0.013 0.000 0.304 107 V C -0.487 175.785 176.094 0.296 0.000 1.042 107 V CA -0.621 61.861 62.300 0.304 0.000 0.877 107 V CB 2.109 34.098 31.823 0.275 0.000 0.996 107 V HN 0.584 nan 8.190 nan 0.000 0.425 108 V N 6.048 126.151 119.914 0.314 0.000 2.487 108 V HA 0.555 4.668 4.120 -0.013 0.000 0.298 108 V C -0.346 175.902 176.094 0.256 0.000 1.028 108 V CA -0.425 62.045 62.300 0.284 0.000 0.860 108 V CB 1.911 33.946 31.823 0.352 0.000 0.991 108 V HN 0.701 nan 8.190 nan 0.000 0.427 109 I N 5.864 126.560 120.570 0.209 0.000 2.441 109 I HA 0.524 4.687 4.170 -0.013 0.000 0.295 109 I C -0.506 175.740 176.117 0.214 0.000 0.994 109 I CA -0.358 61.088 61.300 0.244 0.000 1.144 109 I CB 1.846 39.929 38.000 0.140 0.000 1.314 109 I HN 0.797 nan 8.210 nan 0.000 0.445 110 N N 6.598 125.447 118.700 0.249 0.000 2.260 110 N HA 0.470 5.202 4.740 -0.013 0.000 0.293 110 N C -1.779 173.864 175.510 0.222 0.000 1.058 110 N CA -0.695 52.358 53.050 0.005 0.000 0.824 110 N CB 2.192 40.578 38.487 -0.167 0.000 1.551 110 N HN 0.725 nan 8.380 nan 0.000 0.475 111 W N 0.610 121.805 121.300 -0.175 0.000 3.137 111 W HA 0.708 5.363 4.660 -0.008 0.000 0.324 111 W C -3.120 173.312 176.519 -0.146 0.000 1.253 111 W CA -1.600 55.691 57.345 -0.090 0.000 1.183 111 W CB 0.573 30.030 29.460 -0.006 0.000 1.424 111 W HN 0.282 nan 8.180 nan 0.000 0.566 112 P HA 0.400 nan 4.420 nan 0.000 0.278 112 P C -0.713 176.637 177.300 0.085 0.000 1.266 112 P CA -0.195 63.022 63.100 0.195 0.000 0.807 112 P CB 1.775 33.563 31.700 0.147 0.000 1.094 113 L N -0.858 120.422 121.223 0.096 0.000 2.335 113 L HA 0.784 5.116 4.340 -0.013 0.000 0.268 113 L C 0.983 177.874 176.870 0.034 0.000 1.016 113 L CA -0.491 54.380 54.840 0.052 0.000 0.805 113 L CB 0.873 42.964 42.059 0.055 0.000 1.311 113 L HN 0.771 nan 8.230 nan 0.000 0.456 114 G N 0.000 108.812 108.800 0.021 0.000 5.446 114 G HA2 0.000 3.952 3.960 -0.013 0.000 0.244 114 G HA3 0.000 3.952 3.960 -0.013 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