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 2jdn_1_B 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 0.000 177.569 177.584 -0.025 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 -0.019 0.000 0.831 2 T N 2.708 117.241 114.554 -0.035 0.000 2.946 2 T HA 0.407 4.755 4.350 -0.003 0.000 0.311 2 T C -0.171 174.484 174.700 -0.074 0.000 1.063 2 T CA 0.455 62.524 62.100 -0.052 0.000 1.139 2 T CB 0.071 68.902 68.868 -0.062 0.000 0.994 2 T HN 0.514 nan 8.240 nan 0.000 0.547 3 Q N 0.548 120.299 119.800 -0.082 0.000 2.423 3 Q HA 0.529 4.867 4.340 -0.003 0.000 0.278 3 Q C 0.834 176.736 176.000 -0.163 0.000 1.097 3 Q CA -0.433 55.309 55.803 -0.102 0.000 0.809 3 Q CB 2.096 30.816 28.738 -0.029 0.000 1.391 3 Q HN 0.986 nan 8.270 nan 0.000 0.428 4 G N 0.113 108.744 108.800 -0.283 0.000 2.143 4 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.249 4 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.249 4 G C -0.274 174.281 174.900 -0.575 0.000 0.981 4 G CA 0.239 45.157 45.100 -0.304 0.000 0.665 4 G HN 0.330 nan 8.290 nan 0.000 0.528 5 V N 0.587 120.018 119.914 -0.805 0.000 2.448 5 V HA 0.832 4.950 4.120 -0.003 0.000 0.295 5 V C -0.409 175.189 176.094 -0.826 0.000 1.025 5 V CA -0.707 61.234 62.300 -0.599 0.000 0.859 5 V CB 1.318 32.972 31.823 -0.282 0.000 0.988 5 V HN 0.252 nan 8.190 nan 0.000 0.431 6 F N 1.088 121.016 119.950 -0.036 0.000 2.565 6 F HA 0.601 5.126 4.527 -0.004 0.000 0.313 6 F C 0.350 176.083 175.800 -0.112 0.000 1.091 6 F CA -0.744 57.228 58.000 -0.046 0.000 0.915 6 F CB 2.260 41.235 39.000 -0.041 0.000 1.208 6 F HN 0.250 nan 8.300 nan 0.000 0.453 7 T N 4.149 118.759 114.554 0.094 0.000 2.756 7 T HA 0.608 4.956 4.350 -0.003 0.000 0.290 7 T C -0.419 174.213 174.700 -0.113 0.000 0.985 7 T CA -0.382 61.702 62.100 -0.026 0.000 0.955 7 T CB 0.544 69.411 68.868 -0.001 0.000 0.930 7 T HN 0.165 nan 8.240 nan 0.000 0.451 8 L N 5.299 126.334 121.223 -0.314 0.000 2.387 8 L HA 0.545 4.883 4.340 -0.003 0.000 0.266 8 L C -1.850 174.832 176.870 -0.314 0.000 1.059 8 L CA -2.292 52.199 54.840 -0.582 0.000 0.801 8 L CB 0.178 41.627 42.059 -1.018 0.000 1.223 8 L HN 0.369 nan 8.230 nan 0.000 0.456 9 P HA 0.096 nan 4.420 nan 0.000 0.266 9 P C -0.985 176.239 177.300 -0.127 0.000 1.195 9 P CA -0.382 62.652 63.100 -0.109 0.000 0.768 9 P CB 0.412 32.098 31.700 -0.023 0.000 0.838 10 A N 3.094 125.874 122.820 -0.066 0.000 2.483 10 A HA 0.095 4.414 4.320 -0.003 0.000 0.238 10 A C 0.890 178.456 177.584 -0.030 0.000 1.070 10 A CA -0.145 51.863 52.037 -0.049 0.000 0.770 10 A CB -0.712 18.272 19.000 -0.027 0.000 1.008 10 A HN 0.726 nan 8.150 nan 0.000 0.497 11 N N -0.186 118.504 118.700 -0.017 0.000 2.740 11 N HA -0.132 4.606 4.740 -0.003 0.000 0.248 11 N C -0.551 174.964 175.510 0.008 0.000 1.062 11 N CA 1.639 54.689 53.050 0.001 0.000 0.704 11 N CB -1.443 37.045 38.487 0.001 0.000 0.968 11 N HN 0.705 nan 8.380 nan 0.000 0.547 12 T N 0.611 115.172 114.554 0.011 0.000 2.848 12 T HA 0.347 4.695 4.350 -0.003 0.000 0.285 12 T C 0.574 175.328 174.700 0.089 0.000 0.995 12 T CA -0.690 61.427 62.100 0.028 0.000 0.970 12 T CB 1.974 70.825 68.868 -0.027 0.000 0.976 12 T HN 0.042 nan 8.240 nan 0.000 0.441 13 R N 2.126 122.672 120.500 0.077 0.000 2.543 13 R HA 0.511 4.849 4.340 -0.003 0.000 0.277 13 R C -0.517 175.889 176.300 0.177 0.000 1.074 13 R CA -0.109 56.025 56.100 0.057 0.000 1.076 13 R CB 0.281 30.587 30.300 0.009 0.000 0.993 13 R HN 0.645 nan 8.270 nan 0.000 0.459 14 F N -1.827 118.126 119.950 0.005 0.000 2.626 14 F HA 0.662 5.187 4.527 -0.003 0.000 0.311 14 F C -0.215 175.620 175.800 0.059 0.000 1.088 14 F CA -1.370 56.664 58.000 0.056 0.000 0.949 14 F CB 1.096 40.099 39.000 0.004 0.000 1.322 14 F HN 0.477 nan 8.300 nan 0.000 0.461 15 G N 0.784 109.716 108.800 0.220 0.000 2.389 15 G HA2 0.557 4.515 3.960 -0.003 0.000 0.317 15 G HA3 0.557 4.515 3.960 -0.003 0.000 0.317 15 G C -1.837 173.212 174.900 0.248 0.000 1.137 15 G CA -0.967 44.197 45.100 0.106 0.000 0.870 15 G HN 0.996 nan 8.290 nan 0.000 0.496 16 V N 1.328 121.341 119.914 0.165 0.000 2.638 16 V HA 0.815 4.933 4.120 -0.003 0.000 0.306 16 V C -0.599 175.557 176.094 0.104 0.000 1.052 16 V CA -0.367 62.080 62.300 0.245 0.000 0.885 16 V CB 2.269 34.320 31.823 0.381 0.000 0.999 16 V HN 0.842 nan 8.190 nan 0.000 0.424 17 T N 5.871 120.446 114.554 0.034 0.000 2.921 17 T HA 0.807 5.156 4.350 -0.003 0.000 0.297 17 T C -0.602 173.928 174.700 -0.283 0.000 1.013 17 T CA -0.062 61.893 62.100 -0.243 0.000 0.990 17 T CB 1.596 70.328 68.868 -0.228 0.000 1.023 17 T HN 1.142 nan 8.240 nan 0.000 0.447 18 A N 2.840 125.356 122.820 -0.508 0.000 2.350 18 A HA 0.924 5.243 4.320 -0.003 0.000 0.324 18 A C -1.335 175.951 177.584 -0.497 0.000 1.118 18 A CA -0.651 51.221 52.037 -0.275 0.000 0.783 18 A CB 0.704 19.708 19.000 0.007 0.000 1.236 18 A HN 0.693 nan 8.150 nan 0.000 0.457 19 F N 0.715 120.673 119.950 0.014 0.000 2.546 19 F HA 0.714 5.239 4.527 -0.002 0.000 0.320 19 F C 0.556 176.372 175.800 0.027 0.000 1.076 19 F CA -0.466 57.539 58.000 0.008 0.000 0.928 19 F CB 2.458 41.467 39.000 0.014 0.000 1.189 19 F HN 0.708 nan 8.300 nan 0.000 0.465 20 A N 2.031 124.970 122.820 0.198 0.000 2.342 20 A HA 0.735 5.053 4.320 -0.003 0.000 0.323 20 A C -0.860 176.786 177.584 0.102 0.000 1.125 20 A CA -0.663 51.448 52.037 0.124 0.000 0.785 20 A CB 0.830 19.878 19.000 0.080 0.000 1.221 20 A HN 0.788 nan 8.150 nan 0.000 0.463 21 N N 0.817 119.562 118.700 0.074 0.000 2.722 21 N HA 0.525 5.263 4.740 -0.003 0.000 0.242 21 N C -1.162 174.366 175.510 0.029 0.000 1.398 21 N CA 0.217 53.295 53.050 0.047 0.000 0.755 21 N CB 1.603 40.114 38.487 0.039 0.000 1.268 21 N HN 1.016 nan 8.380 nan 0.000 0.522 22 A N -0.281 122.554 122.820 0.025 0.000 2.590 22 A HA 0.377 4.695 4.320 -0.003 0.000 0.294 22 A C 0.652 178.244 177.584 0.013 0.000 1.046 22 A CA -0.401 51.644 52.037 0.013 0.000 0.684 22 A CB 0.983 19.990 19.000 0.012 0.000 1.279 22 A HN 0.128 nan 8.150 nan 0.000 0.415 23 S N 0.782 116.486 115.700 0.007 0.000 2.383 23 S HA 0.104 4.573 4.470 -0.003 0.000 0.227 23 S C 1.143 175.748 174.600 0.009 0.000 1.026 23 S CA 1.725 59.929 58.200 0.007 0.000 0.981 23 S CB -0.493 62.709 63.200 0.003 0.000 0.818 23 S HN 1.901 nan 8.310 nan 0.000 0.472 24 G N 0.941 109.745 108.800 0.007 0.000 2.467 24 G HA2 0.412 4.370 3.960 -0.003 0.000 0.257 24 G HA3 0.412 4.370 3.960 -0.003 0.000 0.257 24 G C -0.487 174.423 174.900 0.016 0.000 1.227 24 G CA -0.341 44.764 45.100 0.009 0.000 0.835 24 G HN 0.312 nan 8.290 nan 0.000 0.556 25 T N 3.023 117.587 114.554 0.018 0.000 2.834 25 T HA 0.160 4.509 4.350 -0.003 0.000 0.298 25 T C 0.267 174.985 174.700 0.030 0.000 0.966 25 T CA 0.060 62.174 62.100 0.025 0.000 1.141 25 T CB 0.745 69.626 68.868 0.022 0.000 0.905 25 T HN 0.399 nan 8.240 nan 0.000 0.535 26 Q N 2.445 122.270 119.800 0.041 0.000 2.235 26 Q HA 0.394 4.732 4.340 -0.003 0.000 0.250 26 Q C -0.230 175.806 176.000 0.060 0.000 0.909 26 Q CA -0.235 55.599 55.803 0.051 0.000 0.910 26 Q CB 1.561 30.339 28.738 0.066 0.000 1.223 26 Q HN 0.548 nan 8.270 nan 0.000 0.432 27 T N 1.450 116.037 114.554 0.055 0.000 2.809 27 T HA 0.462 4.810 4.350 -0.003 0.000 0.284 27 T C -0.362 174.374 174.700 0.060 0.000 0.992 27 T CA -0.472 61.660 62.100 0.053 0.000 0.957 27 T CB 1.155 70.039 68.868 0.027 0.000 0.942 27 T HN 0.214 nan 8.240 nan 0.000 0.439 28 V N 4.881 124.843 119.914 0.079 0.000 2.384 28 V HA 0.473 4.591 4.120 -0.003 0.000 0.287 28 V C -0.336 175.735 176.094 -0.039 0.000 1.020 28 V CA -0.974 61.375 62.300 0.082 0.000 0.850 28 V CB 1.516 33.472 31.823 0.222 0.000 0.987 28 V HN 0.758 nan 8.190 nan 0.000 0.436 29 N N 3.197 121.877 118.700 -0.034 0.000 2.372 29 N HA 0.562 5.300 4.740 -0.003 0.000 0.291 29 N C -0.956 174.528 175.510 -0.042 0.000 1.024 29 N CA -0.316 52.682 53.050 -0.087 0.000 0.873 29 N CB 2.469 40.925 38.487 -0.052 0.000 1.206 29 N HN 0.373 nan 8.380 nan 0.000 0.486 30 V N 3.235 123.102 119.914 -0.078 0.000 2.357 30 V HA 0.400 4.518 4.120 -0.003 0.000 0.284 30 V C -0.246 175.862 176.094 0.022 0.000 1.018 30 V CA -0.742 61.571 62.300 0.021 0.000 0.841 30 V CB 1.114 32.971 31.823 0.058 0.000 0.991 30 V HN 0.398 nan 8.190 nan 0.000 0.437 31 L N 5.759 127.010 121.223 0.046 0.000 2.309 31 L HA 0.620 4.959 4.340 -0.003 0.000 0.282 31 L C -0.113 176.793 176.870 0.060 0.000 1.036 31 L CA -0.100 54.760 54.840 0.033 0.000 0.806 31 L CB 1.826 43.894 42.059 0.014 0.000 1.220 31 L HN 0.382 nan 8.230 nan 0.000 0.429 32 V N 3.197 123.144 119.914 0.056 0.000 2.448 32 V HA 0.372 4.490 4.120 -0.003 0.000 0.295 32 V C 0.353 176.462 176.094 0.026 0.000 1.025 32 V CA -0.764 61.575 62.300 0.064 0.000 0.859 32 V CB 1.438 33.327 31.823 0.111 0.000 0.988 32 V HN 0.851 nan 8.190 nan 0.000 0.431 33 N N 4.739 123.444 118.700 0.009 0.000 2.727 33 N HA -0.226 4.512 4.740 -0.003 0.000 0.249 33 N C 0.652 176.160 175.510 -0.003 0.000 1.048 33 N CA 1.158 54.207 53.050 -0.002 0.000 0.714 33 N CB -0.942 37.544 38.487 -0.001 0.000 0.959 33 N HN 0.912 nan 8.380 nan 0.000 0.544 34 N N -2.245 116.453 118.700 -0.003 0.000 2.800 34 N HA -0.199 4.539 4.740 -0.003 0.000 0.250 34 N C -1.240 174.267 175.510 -0.005 0.000 1.078 34 N CA 1.382 54.428 53.050 -0.006 0.000 0.804 34 N CB -0.658 37.823 38.487 -0.010 0.000 1.135 34 N HN 0.592 nan 8.380 nan 0.000 0.565 35 E N 0.426 120.624 120.200 -0.002 0.000 2.248 35 E HA 0.329 4.677 4.350 -0.003 0.000 0.267 35 E C -0.192 176.403 176.600 -0.008 0.000 0.877 35 E CA -0.359 56.037 56.400 -0.006 0.000 0.759 35 E CB 1.312 31.008 29.700 -0.006 0.000 1.182 35 E HN -0.045 nan 8.360 nan 0.000 0.418 36 T N 1.848 116.391 114.554 -0.019 0.000 2.902 36 T HA 0.227 4.575 4.350 -0.003 0.000 0.301 36 T C 0.864 175.541 174.700 -0.038 0.000 1.012 36 T CA 0.410 62.490 62.100 -0.033 0.000 1.151 36 T CB 0.688 69.528 68.868 -0.048 0.000 0.946 36 T HN 0.555 nan 8.240 nan 0.000 0.542 37 A N 2.328 125.123 122.820 -0.043 0.000 2.211 37 A HA 0.740 5.058 4.320 -0.003 0.000 0.208 37 A C 0.871 178.398 177.584 -0.095 0.000 1.250 37 A CA 0.330 52.339 52.037 -0.046 0.000 0.935 37 A CB 0.507 19.502 19.000 -0.008 0.000 0.982 37 A HN 0.975 nan 8.150 nan 0.000 0.490 38 A N -1.398 121.323 122.820 -0.164 0.000 2.594 38 A HA 0.689 5.007 4.320 -0.003 0.000 0.295 38 A C -0.656 176.618 177.584 -0.516 0.000 1.071 38 A CA 0.100 51.940 52.037 -0.327 0.000 0.685 38 A CB 1.056 19.841 19.000 -0.358 0.000 1.285 38 A HN 0.434 nan 8.150 nan 0.000 0.405 39 T N 0.792 114.962 114.554 -0.641 0.000 2.952 39 T HA 0.726 5.074 4.350 -0.003 0.000 0.305 39 T C -1.922 172.444 174.700 -0.556 0.000 1.064 39 T CA -0.243 61.519 62.100 -0.564 0.000 1.008 39 T CB 0.296 69.026 68.868 -0.231 0.000 1.078 39 T HN 0.619 nan 8.240 nan 0.000 0.459 40 F N 1.788 121.739 119.950 0.002 0.000 2.565 40 F HA 0.765 5.290 4.527 -0.003 0.000 0.313 40 F C 0.262 176.062 175.800 -0.000 0.000 1.091 40 F CA -0.909 57.087 58.000 -0.007 0.000 0.915 40 F CB 2.435 41.425 39.000 -0.017 0.000 1.208 40 F HN 0.432 nan 8.300 nan 0.000 0.453 41 S N 0.368 116.176 115.700 0.180 0.000 2.549 41 S HA 0.964 5.432 4.470 -0.003 0.000 0.280 41 S C -0.380 174.268 174.600 0.080 0.000 1.109 41 S CA -0.797 57.466 58.200 0.104 0.000 0.905 41 S CB 2.320 65.557 63.200 0.062 0.000 1.081 41 S HN 1.176 nan 8.310 nan 0.000 0.477 42 G N 0.984 109.821 108.800 0.061 0.000 2.325 42 G HA2 0.451 4.409 3.960 -0.003 0.000 0.297 42 G HA3 0.451 4.409 3.960 -0.003 0.000 0.297 42 G C -2.476 172.448 174.900 0.039 0.000 1.448 42 G CA -0.535 44.591 45.100 0.043 0.000 0.838 42 G HN 0.502 nan 8.290 nan 0.000 0.579 43 Q N 0.109 119.928 119.800 0.031 0.000 2.340 43 Q HA 0.733 5.071 4.340 -0.003 0.000 0.268 43 Q C -1.209 174.809 176.000 0.029 0.000 1.031 43 Q CA -0.626 55.195 55.803 0.029 0.000 0.804 43 Q CB 1.872 30.623 28.738 0.023 0.000 1.286 43 Q HN 0.909 nan 8.270 nan 0.000 0.448 44 S N 1.278 116.998 115.700 0.034 0.000 2.537 44 S HA 0.471 4.940 4.470 -0.003 0.000 0.271 44 S C -0.316 174.305 174.600 0.035 0.000 1.148 44 S CA -0.071 58.150 58.200 0.035 0.000 0.868 44 S CB 1.289 64.516 63.200 0.046 0.000 1.115 44 S HN 0.644 nan 8.310 nan 0.000 0.461 45 T N 0.487 115.057 114.554 0.028 0.000 3.174 45 T HA 0.363 4.712 4.350 -0.003 0.000 0.269 45 T C 0.147 174.862 174.700 0.025 0.000 1.017 45 T CA -0.263 61.852 62.100 0.025 0.000 0.899 45 T CB -0.476 68.402 68.868 0.016 0.000 1.077 45 T HN 0.394 nan 8.240 nan 0.000 0.552 46 N N 1.535 120.255 118.700 0.033 0.000 2.598 46 N HA 0.211 4.950 4.740 -0.003 0.000 0.295 46 N C -0.104 175.436 175.510 0.050 0.000 1.729 46 N CA -0.255 52.814 53.050 0.031 0.000 0.877 46 N CB -0.308 38.193 38.487 0.024 0.000 1.405 46 N HN 0.189 nan 8.380 nan 0.000 0.491 47 N N -0.370 118.373 118.700 0.072 0.000 2.741 47 N HA -0.198 4.540 4.740 -0.003 0.000 0.250 47 N C -0.586 175.048 175.510 0.208 0.000 1.115 47 N CA 0.812 53.941 53.050 0.132 0.000 0.724 47 N CB -1.201 37.318 38.487 0.054 0.000 1.090 47 N HN 0.517 nan 8.380 nan 0.000 0.558 48 A N -0.559 122.338 122.820 0.128 0.000 2.561 48 A HA 0.284 4.602 4.320 -0.003 0.000 0.234 48 A C 0.706 178.330 177.584 0.066 0.000 1.055 48 A CA 0.228 52.316 52.037 0.085 0.000 0.756 48 A CB 0.484 19.507 19.000 0.038 0.000 0.986 48 A HN 0.315 nan 8.150 nan 0.000 0.505 49 V N 5.152 125.046 119.914 -0.033 0.000 2.326 49 V HA 0.016 4.134 4.120 -0.003 0.000 0.249 49 V C 1.441 177.390 176.094 -0.242 0.000 1.114 49 V CA 0.737 62.876 62.300 -0.269 0.000 1.028 49 V CB -0.525 31.124 31.823 -0.291 0.000 1.170 49 V HN 0.801 nan 8.190 nan 0.000 0.494 50 I N 1.580 122.013 120.570 -0.229 0.000 3.001 50 I HA 0.420 4.589 4.170 -0.003 0.000 0.268 50 I C 0.882 176.827 176.117 -0.287 0.000 1.267 50 I CA 0.730 61.939 61.300 -0.152 0.000 1.472 50 I CB -0.048 37.936 38.000 -0.028 0.000 1.089 50 I HN 0.569 nan 8.210 nan 0.000 0.468 51 G N -0.221 108.182 108.800 -0.660 0.000 2.556 51 G HA2 0.454 4.412 3.960 -0.003 0.000 0.294 51 G HA3 0.454 4.412 3.960 -0.003 0.000 0.294 51 G C -1.409 172.738 174.900 -1.255 0.000 1.516 51 G CA -0.205 44.218 45.100 -1.128 0.000 0.824 51 G HN 0.022 nan 8.290 nan 0.000 0.535 52 T N 0.001 114.100 114.554 -0.757 0.000 3.032 52 T HA 0.719 5.067 4.350 -0.003 0.000 0.312 52 T C -1.000 173.611 174.700 -0.149 0.000 1.078 52 T CA -0.309 61.536 62.100 -0.425 0.000 1.028 52 T CB 1.698 70.393 68.868 -0.288 0.000 1.091 52 T HN 0.667 nan 8.240 nan 0.000 0.457 53 Q N 1.990 121.787 119.800 -0.006 0.000 2.462 53 Q HA 0.632 4.970 4.340 -0.003 0.000 0.285 53 Q C -1.553 174.420 176.000 -0.045 0.000 1.035 53 Q CA -0.950 54.876 55.803 0.037 0.000 0.799 53 Q CB 2.796 31.634 28.738 0.166 0.000 1.452 53 Q HN 0.530 nan 8.270 nan 0.000 0.404 54 V N 2.960 122.818 119.914 -0.093 0.000 2.394 54 V HA 0.506 4.624 4.120 -0.003 0.000 0.282 54 V C -0.353 175.572 176.094 -0.282 0.000 1.031 54 V CA -0.319 61.870 62.300 -0.185 0.000 0.881 54 V CB 1.015 32.770 31.823 -0.114 0.000 0.982 54 V HN 0.563 nan 8.190 nan 0.000 0.451 55 L N 3.678 124.553 121.223 -0.580 0.000 2.279 55 L HA 0.638 4.976 4.340 -0.003 0.000 0.262 55 L C -0.207 176.340 176.870 -0.538 0.000 1.019 55 L CA -0.747 53.730 54.840 -0.605 0.000 0.823 55 L CB 2.176 43.745 42.059 -0.817 0.000 1.358 55 L HN 0.528 nan 8.230 nan 0.000 0.432 56 N N -0.333 118.240 118.700 -0.212 0.000 2.372 56 N HA 0.120 4.858 4.740 -0.003 0.000 0.291 56 N C 0.555 176.166 175.510 0.169 0.000 1.024 56 N CA -0.102 52.940 53.050 -0.014 0.000 0.873 56 N CB 2.042 40.520 38.487 -0.015 0.000 1.206 56 N HN 0.682 nan 8.380 nan 0.000 0.486 57 S N 1.924 117.781 115.700 0.261 0.000 2.507 57 S HA 0.090 4.558 4.470 -0.003 0.000 0.235 57 S C 1.190 175.822 174.600 0.054 0.000 0.988 57 S CA 0.570 58.874 58.200 0.174 0.000 0.944 57 S CB -0.641 62.534 63.200 -0.042 0.000 0.762 57 S HN 1.000 nan 8.310 nan 0.000 0.526 58 G N 0.894 109.717 108.800 0.039 0.000 2.697 58 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.240 58 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.240 58 G C 0.669 175.567 174.900 -0.003 0.000 1.346 58 G CA -0.049 45.060 45.100 0.014 0.000 0.887 58 G HN 0.512 nan 8.290 nan 0.000 0.569 59 S N -0.093 115.605 115.700 -0.005 0.000 2.399 59 S HA -0.091 4.377 4.470 -0.003 0.000 0.231 59 S C 2.712 177.303 174.600 -0.016 0.000 1.022 59 S CA 2.382 60.577 58.200 -0.009 0.000 0.983 59 S CB -0.315 62.881 63.200 -0.007 0.000 0.803 59 S HN 1.730 nan 8.310 nan 0.000 0.480 60 S N 0.299 115.988 115.700 -0.019 0.000 2.458 60 S HA 0.295 4.764 4.470 -0.003 0.000 0.223 60 S C 1.737 176.311 174.600 -0.044 0.000 1.019 60 S CA 0.867 59.052 58.200 -0.026 0.000 0.937 60 S CB -0.370 62.817 63.200 -0.021 0.000 0.788 60 S HN 0.735 nan 8.310 nan 0.000 0.511 61 G N 1.580 110.345 108.800 -0.059 0.000 2.175 61 G HA2 -0.345 3.614 3.960 -0.003 0.000 0.265 61 G HA3 -0.345 3.614 3.960 -0.003 0.000 0.265 61 G C 0.001 174.823 174.900 -0.131 0.000 0.979 61 G CA 0.684 45.715 45.100 -0.114 0.000 0.663 61 G HN 0.770 nan 8.290 nan 0.000 0.533 62 K N 0.492 120.845 120.400 -0.078 0.000 2.316 62 K HA 0.515 4.833 4.320 -0.003 0.000 0.289 62 K C -0.307 176.255 176.600 -0.063 0.000 1.070 62 K CA -0.430 55.818 56.287 -0.066 0.000 0.928 62 K CB 0.744 33.219 32.500 -0.041 0.000 1.039 62 K HN 0.041 nan 8.250 nan 0.000 0.480 63 V N 4.739 124.611 119.914 -0.071 0.000 2.540 63 V HA 0.304 4.422 4.120 -0.003 0.000 0.302 63 V C -0.681 175.436 176.094 0.038 0.000 1.035 63 V CA -0.815 61.465 62.300 -0.033 0.000 0.873 63 V CB 1.552 33.254 31.823 -0.201 0.000 0.992 63 V HN 0.827 nan 8.190 nan 0.000 0.428 64 Q N 2.992 122.821 119.800 0.049 0.000 2.347 64 Q HA 0.740 5.078 4.340 -0.003 0.000 0.271 64 Q C -2.002 174.046 176.000 0.081 0.000 1.064 64 Q CA -0.510 55.308 55.803 0.024 0.000 0.800 64 Q CB 2.595 31.322 28.738 -0.018 0.000 1.304 64 Q HN 0.563 nan 8.270 nan 0.000 0.438 65 V N 3.688 123.662 119.914 0.100 0.000 2.435 65 V HA 0.416 4.534 4.120 -0.003 0.000 0.290 65 V C -0.641 175.499 176.094 0.078 0.000 1.030 65 V CA -0.520 61.858 62.300 0.129 0.000 0.881 65 V CB 1.657 33.614 31.823 0.222 0.000 0.983 65 V HN 0.815 nan 8.190 nan 0.000 0.445 66 Q N 2.889 122.727 119.800 0.063 0.000 2.365 66 Q HA 0.785 5.123 4.340 -0.003 0.000 0.269 66 Q C -1.509 174.525 176.000 0.056 0.000 1.061 66 Q CA -0.728 55.103 55.803 0.046 0.000 0.816 66 Q CB 3.030 31.782 28.738 0.022 0.000 1.325 66 Q HN 0.553 nan 8.270 nan 0.000 0.446 67 V N 1.383 121.331 119.914 0.057 0.000 2.709 67 V HA 0.696 4.814 4.120 -0.003 0.000 0.308 67 V C -0.643 175.474 176.094 0.039 0.000 1.062 67 V CA -0.566 61.770 62.300 0.059 0.000 0.901 67 V CB 1.865 33.734 31.823 0.077 0.000 1.003 67 V HN 0.943 nan 8.190 nan 0.000 0.425 68 S N 2.773 118.493 115.700 0.032 0.000 2.618 68 S HA 0.864 5.332 4.470 -0.003 0.000 0.277 68 S C -1.296 173.316 174.600 0.020 0.000 1.138 68 S CA -0.839 57.374 58.200 0.021 0.000 0.844 68 S CB 2.154 65.362 63.200 0.014 0.000 1.127 68 S HN 0.460 nan 8.310 nan 0.000 0.474 69 V N 2.658 122.580 119.914 0.012 0.000 2.409 69 V HA 0.478 4.597 4.120 -0.003 0.000 0.290 69 V C -0.287 175.811 176.094 0.008 0.000 1.017 69 V CA -0.836 61.471 62.300 0.011 0.000 0.841 69 V CB 0.755 32.581 31.823 0.006 0.000 1.003 69 V HN 1.038 nan 8.190 nan 0.000 0.426 70 N N 4.336 123.042 118.700 0.010 0.000 2.716 70 N HA -0.243 4.495 4.740 -0.003 0.000 0.250 70 N C 1.225 176.738 175.510 0.005 0.000 1.033 70 N CA 1.352 54.407 53.050 0.007 0.000 0.727 70 N CB -0.809 37.681 38.487 0.006 0.000 0.950 70 N HN 1.494 nan 8.380 nan 0.000 0.541 71 G N -0.837 107.967 108.800 0.006 0.000 2.225 71 G HA2 -0.354 3.605 3.960 -0.003 0.000 0.254 71 G HA3 -0.354 3.605 3.960 -0.003 0.000 0.254 71 G C 0.091 174.993 174.900 0.004 0.000 0.988 71 G CA 0.406 45.509 45.100 0.004 0.000 0.625 71 G HN 0.534 nan 8.290 nan 0.000 0.527 72 R N 1.394 121.896 120.500 0.004 0.000 2.216 72 R HA 0.421 4.759 4.340 -0.003 0.000 0.332 72 R C -2.639 173.664 176.300 0.005 0.000 1.056 72 R CA -1.662 54.440 56.100 0.003 0.000 0.901 72 R CB 0.818 31.119 30.300 0.001 0.000 1.039 72 R HN 0.142 nan 8.270 nan 0.000 0.456 73 P HA 0.025 nan 4.420 nan 0.000 0.271 73 P C -0.591 176.715 177.300 0.011 0.000 1.220 73 P CA 0.177 63.284 63.100 0.012 0.000 0.768 73 P CB 0.915 32.623 31.700 0.013 0.000 0.848 74 S N 1.512 117.221 115.700 0.014 0.000 2.601 74 S HA 0.149 4.618 4.470 -0.003 0.000 0.271 74 S C -0.010 174.609 174.600 0.031 0.000 1.305 74 S CA -0.317 57.887 58.200 0.006 0.000 1.022 74 S CB 0.236 63.438 63.200 0.004 0.000 0.940 74 S HN 0.464 nan 8.310 nan 0.000 0.525 75 D N 1.139 121.558 120.400 0.032 0.000 2.350 75 D HA 0.342 4.980 4.640 -0.003 0.000 0.249 75 D C -0.717 175.712 176.300 0.214 0.000 1.119 75 D CA -0.022 54.047 54.000 0.115 0.000 0.886 75 D CB 0.380 41.271 40.800 0.151 0.000 1.195 75 D HN 0.266 nan 8.370 nan 0.000 0.437 76 L N 3.168 124.509 121.223 0.197 0.000 2.334 76 L HA 0.676 5.014 4.340 -0.003 0.000 0.272 76 L C -0.489 176.482 176.870 0.168 0.000 1.020 76 L CA -1.229 53.730 54.840 0.199 0.000 0.812 76 L CB 1.831 43.957 42.059 0.110 0.000 1.264 76 L HN 0.191 nan 8.230 nan 0.000 0.439 77 V N 1.380 121.381 119.914 0.146 0.000 2.841 77 V HA 0.813 4.931 4.120 -0.003 0.000 0.310 77 V C -0.718 175.428 176.094 0.088 0.000 1.090 77 V CA -0.015 62.300 62.300 0.025 0.000 0.930 77 V CB 2.348 34.071 31.823 -0.168 0.000 1.014 77 V HN 0.984 nan 8.190 nan 0.000 0.425 78 S N 4.284 120.034 115.700 0.083 0.000 2.588 78 S HA 1.020 5.488 4.470 -0.003 0.000 0.269 78 S C -0.727 173.980 174.600 0.178 0.000 1.157 78 S CA -0.153 58.158 58.200 0.186 0.000 0.824 78 S CB 1.789 65.125 63.200 0.227 0.000 1.126 78 S HN 2.266 nan 8.310 nan 0.000 0.464 79 A N 0.460 123.441 122.820 0.269 0.000 2.586 79 A HA 0.806 5.124 4.320 -0.003 0.000 0.290 79 A C -1.759 175.978 177.584 0.255 0.000 1.086 79 A CA -0.696 51.478 52.037 0.227 0.000 0.665 79 A CB 1.461 20.526 19.000 0.109 0.000 1.279 79 A HN 0.990 nan 8.150 nan 0.000 0.423 80 Q N 0.474 120.391 119.800 0.195 0.000 2.365 80 Q HA 0.704 5.042 4.340 -0.003 0.000 0.269 80 Q C -1.889 174.151 176.000 0.067 0.000 1.061 80 Q CA -0.619 55.253 55.803 0.116 0.000 0.816 80 Q CB 2.174 31.013 28.738 0.168 0.000 1.325 80 Q HN 0.705 nan 8.270 nan 0.000 0.446 81 V N 4.733 124.672 119.914 0.043 0.000 2.680 81 V HA 0.569 4.688 4.120 -0.003 0.000 0.309 81 V C -0.511 175.600 176.094 0.028 0.000 1.052 81 V CA -0.680 61.640 62.300 0.034 0.000 0.908 81 V CB 1.989 33.817 31.823 0.008 0.000 1.001 81 V HN 0.721 nan 8.190 nan 0.000 0.431 82 I N 4.857 125.429 120.570 0.003 0.000 2.466 82 I HA 0.483 4.652 4.170 -0.003 0.000 0.289 82 I C -0.860 175.256 176.117 -0.001 0.000 1.026 82 I CA -0.438 60.840 61.300 -0.037 0.000 1.078 82 I CB 1.806 39.767 38.000 -0.064 0.000 1.249 82 I HN 0.294 nan 8.210 nan 0.000 0.429 83 L N 4.781 126.014 121.223 0.016 0.000 2.317 83 L HA 0.356 4.695 4.340 -0.003 0.000 0.281 83 L C 1.111 177.977 176.870 -0.006 0.000 1.024 83 L CA -0.509 54.345 54.840 0.024 0.000 0.810 83 L CB 1.641 43.747 42.059 0.079 0.000 1.240 83 L HN 0.741 nan 8.230 nan 0.000 0.427 84 T N 2.162 116.714 114.554 -0.005 0.000 3.830 84 T HA -0.274 4.074 4.350 -0.003 0.000 0.351 84 T C 0.984 175.673 174.700 -0.017 0.000 0.758 84 T CA 1.325 63.420 62.100 -0.009 0.000 1.857 84 T CB -1.154 67.710 68.868 -0.006 0.000 1.864 84 T HN 0.902 nan 8.240 nan 0.000 0.772 85 N N -0.563 118.124 118.700 -0.021 0.000 2.753 85 N HA -0.169 4.569 4.740 -0.003 0.000 0.251 85 N C 0.486 175.974 175.510 -0.036 0.000 1.097 85 N CA 2.115 55.151 53.050 -0.022 0.000 0.786 85 N CB -0.515 37.966 38.487 -0.010 0.000 1.137 85 N HN 0.802 nan 8.380 nan 0.000 0.566 86 E N -1.755 118.408 120.200 -0.062 0.000 2.583 86 E HA 0.183 4.531 4.350 -0.003 0.000 0.204 86 E C -0.320 176.181 176.600 -0.165 0.000 0.860 86 E CA -0.151 56.201 56.400 -0.081 0.000 1.473 86 E CB 0.197 29.865 29.700 -0.054 0.000 1.469 86 E HN 0.236 nan 8.360 nan 0.000 0.788 87 L N 2.677 123.787 121.223 -0.188 0.000 2.280 87 L HA 0.410 4.748 4.340 -0.003 0.000 0.287 87 L C -1.230 175.367 176.870 -0.455 0.000 1.023 87 L CA -0.310 54.345 54.840 -0.308 0.000 0.819 87 L CB 0.947 42.904 42.059 -0.171 0.000 1.212 87 L HN -0.166 nan 8.230 nan 0.000 0.420 88 N N 4.756 122.949 118.700 -0.845 0.000 2.362 88 N HA 0.627 5.366 4.740 -0.003 0.000 0.298 88 N C -1.614 173.255 175.510 -1.068 0.000 1.048 88 N CA -0.083 52.331 53.050 -1.062 0.000 0.858 88 N CB 1.239 38.440 38.487 -2.144 0.000 1.218 88 N HN 0.340 nan 8.380 nan 0.000 0.488 89 F N 0.836 120.501 119.950 -0.474 0.000 2.507 89 F HA 0.650 5.176 4.527 -0.002 0.000 0.328 89 F C -0.004 175.648 175.800 -0.245 0.000 1.136 89 F CA -1.066 56.773 58.000 -0.269 0.000 0.930 89 F CB 1.652 40.562 39.000 -0.151 0.000 1.166 89 F HN 0.379 nan 8.300 nan 0.000 0.436 90 A N 5.274 128.045 122.820 -0.081 0.000 2.288 90 A HA 0.875 5.194 4.320 -0.003 0.000 0.320 90 A C -1.079 176.369 177.584 -0.227 0.000 1.217 90 A CA -0.550 51.224 52.037 -0.438 0.000 0.840 90 A CB 0.582 18.857 19.000 -1.209 0.000 1.179 90 A HN 0.804 nan 8.150 nan 0.000 0.504 91 L N 2.833 124.039 121.223 -0.029 0.000 2.365 91 L HA 0.705 5.043 4.340 -0.003 0.000 0.273 91 L C -0.919 176.105 176.870 0.258 0.000 1.000 91 L CA -0.934 53.982 54.840 0.127 0.000 0.819 91 L CB 2.066 44.182 42.059 0.096 0.000 1.284 91 L HN 0.400 nan 8.230 nan 0.000 0.418 92 V N 1.316 121.381 119.914 0.251 0.000 2.638 92 V HA 0.756 4.874 4.120 -0.003 0.000 0.306 92 V C 0.250 176.473 176.094 0.214 0.000 1.052 92 V CA -0.472 61.988 62.300 0.267 0.000 0.885 92 V CB 1.835 33.840 31.823 0.304 0.000 0.999 92 V HN 0.882 nan 8.190 nan 0.000 0.424 93 G N 2.270 111.193 108.800 0.206 0.000 2.537 93 G HA2 0.835 4.794 3.960 -0.003 0.000 0.323 93 G HA3 0.835 4.794 3.960 -0.003 0.000 0.323 93 G C -0.613 174.456 174.900 0.282 0.000 1.207 93 G CA -0.305 44.934 45.100 0.231 0.000 0.976 93 G HN 1.072 nan 8.290 nan 0.000 0.487 94 S N -0.893 114.950 115.700 0.239 0.000 2.537 94 S HA 0.641 5.109 4.470 -0.003 0.000 0.270 94 S C -1.531 172.996 174.600 -0.121 0.000 1.142 94 S CA -0.864 57.418 58.200 0.136 0.000 0.870 94 S CB 2.503 65.763 63.200 0.099 0.000 1.112 94 S HN 0.685 nan 8.310 nan 0.000 0.466 95 E N 0.948 120.938 120.200 -0.349 0.000 2.218 95 E HA 0.452 4.800 4.350 -0.003 0.000 0.263 95 E C -0.587 175.863 176.600 -0.250 0.000 0.879 95 E CA -0.562 55.508 56.400 -0.551 0.000 0.762 95 E CB 1.398 30.326 29.700 -1.287 0.000 1.166 95 E HN 0.690 nan 8.360 nan 0.000 0.415 96 D N 2.562 122.866 120.400 -0.160 0.000 2.369 96 D HA 0.237 4.875 4.640 -0.003 0.000 0.211 96 D C 0.676 176.932 176.300 -0.074 0.000 1.077 96 D CA 0.260 54.209 54.000 -0.084 0.000 0.842 96 D CB 0.513 41.285 40.800 -0.047 0.000 0.947 96 D HN 0.405 nan 8.370 nan 0.000 0.509 97 G N -0.363 108.378 108.800 -0.098 0.000 3.000 97 G HA2 0.355 4.313 3.960 -0.003 0.000 0.170 97 G HA3 0.355 4.313 3.960 -0.003 0.000 0.170 97 G C 0.397 175.258 174.900 -0.064 0.000 1.160 97 G CA 0.136 45.197 45.100 -0.064 0.000 0.945 97 G HN 0.131 nan 8.290 nan 0.000 0.593 98 T N -1.856 112.672 114.554 -0.044 0.000 2.975 98 T HA 0.137 4.485 4.350 -0.003 0.000 0.257 98 T C 1.212 175.904 174.700 -0.014 0.000 1.003 98 T CA 1.233 63.320 62.100 -0.022 0.000 0.932 98 T CB 0.402 69.265 68.868 -0.009 0.000 1.087 98 T HN 0.401 nan 8.240 nan 0.000 0.512 99 D N 1.594 121.979 120.400 -0.024 0.000 2.347 99 D HA -0.024 4.614 4.640 -0.003 0.000 0.213 99 D C 0.358 176.668 176.300 0.017 0.000 0.985 99 D CA 0.052 54.050 54.000 -0.004 0.000 0.879 99 D CB -0.759 40.038 40.800 -0.006 0.000 0.919 99 D HN 0.227 nan 8.370 nan 0.000 0.526 100 N N 1.375 120.071 118.700 -0.007 0.000 2.735 100 N HA -0.163 4.575 4.740 -0.003 0.000 0.248 100 N C 0.078 175.692 175.510 0.175 0.000 1.083 100 N CA 1.172 54.280 53.050 0.096 0.000 0.703 100 N CB -1.523 37.099 38.487 0.225 0.000 1.005 100 N HN 0.620 nan 8.380 nan 0.000 0.550 101 D N -1.412 119.022 120.400 0.056 0.000 2.317 101 D HA -0.128 4.511 4.640 -0.003 0.000 0.211 101 D C 0.738 177.140 176.300 0.169 0.000 0.966 101 D CA 0.416 54.472 54.000 0.094 0.000 0.876 101 D CB -0.391 40.431 40.800 0.038 0.000 0.927 101 D HN 0.525 nan 8.370 nan 0.000 0.519 102 Y N 0.212 120.525 120.300 0.021 0.000 4.324 102 Y HA -0.291 4.258 4.550 -0.001 0.000 0.224 102 Y C 0.633 176.554 175.900 0.035 0.000 1.113 102 Y CA 0.855 58.973 58.100 0.029 0.000 1.887 102 Y CB -2.380 36.097 38.460 0.027 0.000 1.602 102 Y HN 0.373 nan 8.280 nan 0.000 0.654 103 N N -1.842 116.903 118.700 0.076 0.000 2.204 103 N HA 0.060 4.798 4.740 -0.003 0.000 0.219 103 N C 0.649 176.192 175.510 0.056 0.000 1.151 103 N CA 0.557 53.649 53.050 0.071 0.000 0.867 103 N CB 0.191 38.705 38.487 0.045 0.000 1.043 103 N HN 0.233 nan 8.380 nan 0.000 0.516 104 D N 1.006 121.420 120.400 0.024 0.000 2.117 104 D HA 0.017 4.655 4.640 -0.003 0.000 0.198 104 D C 0.212 176.548 176.300 0.060 0.000 0.982 104 D CA 1.110 55.122 54.000 0.020 0.000 0.828 104 D CB 0.153 40.938 40.800 -0.025 0.000 0.967 104 D HN 0.474 nan 8.370 nan 0.000 0.464 105 A N 0.500 123.369 122.820 0.082 0.000 2.356 105 A HA 0.554 4.872 4.320 -0.003 0.000 0.310 105 A C -0.762 176.922 177.584 0.166 0.000 1.075 105 A CA -0.535 51.580 52.037 0.129 0.000 0.746 105 A CB 1.986 21.061 19.000 0.124 0.000 1.221 105 A HN -0.077 nan 8.150 nan 0.000 0.443 106 V N 2.752 122.803 119.914 0.227 0.000 2.495 106 V HA 0.565 4.683 4.120 -0.003 0.000 0.298 106 V C -0.455 175.847 176.094 0.347 0.000 1.031 106 V CA -0.463 61.993 62.300 0.261 0.000 0.871 106 V CB 1.619 33.573 31.823 0.219 0.000 0.988 106 V HN 0.681 nan 8.190 nan 0.000 0.432 107 V N 5.242 125.332 119.914 0.293 0.000 2.588 107 V HA 0.582 4.700 4.120 -0.003 0.000 0.304 107 V C -0.485 175.774 176.094 0.276 0.000 1.042 107 V CA -0.617 61.852 62.300 0.283 0.000 0.877 107 V CB 2.160 34.141 31.823 0.263 0.000 0.996 107 V HN 0.586 nan 8.190 nan 0.000 0.425 108 V N 5.961 126.044 119.914 0.282 0.000 2.487 108 V HA 0.554 4.672 4.120 -0.003 0.000 0.298 108 V C -0.403 175.826 176.094 0.226 0.000 1.028 108 V CA -0.425 62.030 62.300 0.258 0.000 0.860 108 V CB 1.936 33.957 31.823 0.330 0.000 0.991 108 V HN 0.700 nan 8.190 nan 0.000 0.427 109 I N 6.053 126.730 120.570 0.180 0.000 2.404 109 I HA 0.505 4.673 4.170 -0.003 0.000 0.293 109 I C -0.473 175.769 176.117 0.208 0.000 0.992 109 I CA -0.350 61.082 61.300 0.220 0.000 1.149 109 I CB 1.754 39.819 38.000 0.110 0.000 1.315 109 I HN 0.777 nan 8.210 nan 0.000 0.446 110 N N 6.602 125.444 118.700 0.236 0.000 2.225 110 N HA 0.536 5.274 4.740 -0.003 0.000 0.298 110 N C -1.697 173.954 175.510 0.235 0.000 1.076 110 N CA -0.685 52.371 53.050 0.010 0.000 0.792 110 N CB 2.377 40.756 38.487 -0.180 0.000 1.498 110 N HN 0.737 nan 8.380 nan 0.000 0.474 111 W N 0.233 121.428 121.300 -0.175 0.000 3.146 111 W HA 0.650 5.308 4.660 -0.002 0.000 0.319 111 W C -3.145 173.294 176.519 -0.134 0.000 1.258 111 W CA -1.539 55.755 57.345 -0.085 0.000 1.189 111 W CB 0.521 29.978 29.460 -0.004 0.000 1.412 111 W HN 0.301 nan 8.180 nan 0.000 0.567 112 P HA 0.332 nan 4.420 nan 0.000 0.276 112 P C -0.608 176.745 177.300 0.088 0.000 1.261 112 P CA -0.085 63.131 63.100 0.193 0.000 0.800 112 P CB 1.718 33.500 31.700 0.136 0.000 1.066 113 L N -0.612 120.671 121.223 0.101 0.000 2.397 113 L HA 0.739 5.077 4.340 -0.003 0.000 0.266 113 L C 1.084 177.974 176.870 0.034 0.000 1.040 113 L CA -0.405 54.467 54.840 0.053 0.000 0.800 113 L CB 0.594 42.685 42.059 0.054 0.000 1.324 113 L HN 0.763 nan 8.230 nan 0.000 0.469 114 G N 0.000 108.812 108.800 0.020 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 0.014 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925