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 3dcq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 T N 2.817 117.349 114.554 -0.038 0.000 2.928 2 T HA 0.451 4.800 4.350 -0.002 0.000 0.305 2 T C -0.148 174.505 174.700 -0.079 0.000 1.035 2 T CA 0.334 62.400 62.100 -0.055 0.000 1.145 2 T CB 0.208 69.035 68.868 -0.067 0.000 0.963 2 T HN 0.522 nan 8.240 nan 0.000 0.545 3 Q N 0.501 120.251 119.800 -0.085 0.000 2.451 3 Q HA 0.534 4.873 4.340 -0.002 0.000 0.281 3 Q C 0.884 176.783 176.000 -0.168 0.000 1.099 3 Q CA -0.453 55.285 55.803 -0.108 0.000 0.806 3 Q CB 2.061 30.784 28.738 -0.027 0.000 1.419 3 Q HN 0.968 nan 8.270 nan 0.000 0.427 4 G N -0.034 108.596 108.800 -0.283 0.000 2.159 4 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.256 4 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.256 4 G C -0.225 174.325 174.900 -0.583 0.000 0.977 4 G CA 0.293 45.219 45.100 -0.290 0.000 0.652 4 G HN 0.325 nan 8.290 nan 0.000 0.531 5 V N 0.607 120.028 119.914 -0.822 0.000 2.448 5 V HA 0.827 4.946 4.120 -0.002 0.000 0.295 5 V C -0.420 175.156 176.094 -0.864 0.000 1.025 5 V CA -0.686 61.248 62.300 -0.610 0.000 0.859 5 V CB 1.345 32.994 31.823 -0.290 0.000 0.988 5 V HN 0.245 nan 8.190 nan 0.000 0.431 6 F N 1.066 120.995 119.950 -0.036 0.000 2.578 6 F HA 0.547 5.073 4.527 -0.001 0.000 0.311 6 F C 0.379 176.114 175.800 -0.107 0.000 1.094 6 F CA -0.714 57.262 58.000 -0.041 0.000 0.923 6 F CB 2.219 41.201 39.000 -0.031 0.000 1.230 6 F HN 0.249 nan 8.300 nan 0.000 0.450 7 T N 4.458 119.072 114.554 0.099 0.000 2.753 7 T HA 0.568 4.917 4.350 -0.002 0.000 0.297 7 T C -0.279 174.365 174.700 -0.093 0.000 0.981 7 T CA -0.328 61.762 62.100 -0.016 0.000 0.956 7 T CB 0.315 69.185 68.868 0.003 0.000 0.936 7 T HN 0.166 nan 8.240 nan 0.000 0.463 8 L N 5.028 126.069 121.223 -0.302 0.000 2.400 8 L HA 0.556 4.895 4.340 -0.002 0.000 0.264 8 L C -2.058 174.606 176.870 -0.344 0.000 1.061 8 L CA -2.363 52.114 54.840 -0.604 0.000 0.799 8 L CB 0.167 41.588 42.059 -1.063 0.000 1.240 8 L HN 0.347 nan 8.230 nan 0.000 0.461 9 P HA 0.201 nan 4.420 nan 0.000 0.272 9 P C -1.135 176.072 177.300 -0.154 0.000 1.223 9 P CA -0.384 62.634 63.100 -0.137 0.000 0.784 9 P CB 0.534 32.199 31.700 -0.058 0.000 0.923 10 A N 2.583 125.354 122.820 -0.081 0.000 2.425 10 A HA 0.135 4.454 4.320 -0.002 0.000 0.242 10 A C 0.637 178.196 177.584 -0.043 0.000 1.077 10 A CA -0.201 51.799 52.037 -0.062 0.000 0.781 10 A CB -0.701 18.278 19.000 -0.035 0.000 1.020 10 A HN 0.740 nan 8.150 nan 0.000 0.494 11 N N -0.110 118.574 118.700 -0.026 0.000 2.716 11 N HA -0.136 4.603 4.740 -0.002 0.000 0.250 11 N C -0.538 174.972 175.510 -0.001 0.000 1.033 11 N CA 1.648 54.695 53.050 -0.006 0.000 0.727 11 N CB -1.366 37.118 38.487 -0.005 0.000 0.950 11 N HN 0.684 nan 8.380 nan 0.000 0.541 12 T N 0.661 115.212 114.554 -0.004 0.000 2.807 12 T HA 0.359 4.708 4.350 -0.002 0.000 0.279 12 T C 0.720 175.474 174.700 0.090 0.000 0.993 12 T CA -0.669 61.437 62.100 0.009 0.000 0.970 12 T CB 1.888 70.707 68.868 -0.082 0.000 0.950 12 T HN 0.056 nan 8.240 nan 0.000 0.441 13 R N 2.119 122.664 120.500 0.074 0.000 2.490 13 R HA 0.555 4.894 4.340 -0.002 0.000 0.280 13 R C -0.549 175.850 176.300 0.164 0.000 1.077 13 R CA -0.233 55.892 56.100 0.042 0.000 1.065 13 R CB 0.335 30.632 30.300 -0.004 0.000 1.003 13 R HN 0.654 nan 8.270 nan 0.000 0.470 14 F N -1.675 118.283 119.950 0.012 0.000 2.631 14 F HA 0.660 5.186 4.527 -0.002 0.000 0.308 14 F C -0.220 175.623 175.800 0.072 0.000 1.097 14 F CA -1.390 56.655 58.000 0.074 0.000 0.952 14 F CB 1.025 40.051 39.000 0.043 0.000 1.307 14 F HN 0.488 nan 8.300 nan 0.000 0.450 15 G N 0.605 109.541 108.800 0.226 0.000 2.389 15 G HA2 0.560 4.519 3.960 -0.002 0.000 0.317 15 G HA3 0.560 4.519 3.960 -0.002 0.000 0.317 15 G C -1.816 173.246 174.900 0.270 0.000 1.137 15 G CA -0.996 44.173 45.100 0.115 0.000 0.870 15 G HN 1.074 nan 8.290 nan 0.000 0.496 16 V N 1.225 121.260 119.914 0.200 0.000 2.577 16 V HA 0.786 4.905 4.120 -0.002 0.000 0.303 16 V C -0.615 175.598 176.094 0.198 0.000 1.042 16 V CA -0.359 62.122 62.300 0.301 0.000 0.872 16 V CB 2.065 34.132 31.823 0.407 0.000 0.998 16 V HN 0.847 nan 8.190 nan 0.000 0.423 17 T N 5.977 120.597 114.554 0.110 0.000 2.886 17 T HA 0.830 5.179 4.350 -0.002 0.000 0.292 17 T C -0.539 174.041 174.700 -0.200 0.000 1.012 17 T CA -0.079 61.918 62.100 -0.171 0.000 0.982 17 T CB 1.653 70.397 68.868 -0.207 0.000 1.018 17 T HN 1.156 nan 8.240 nan 0.000 0.451 18 A N 2.733 125.308 122.820 -0.409 0.000 2.365 18 A HA 0.920 5.239 4.320 -0.002 0.000 0.318 18 A C -1.312 176.003 177.584 -0.448 0.000 1.091 18 A CA -0.677 51.243 52.037 -0.196 0.000 0.763 18 A CB 0.730 19.804 19.000 0.124 0.000 1.248 18 A HN 0.704 nan 8.150 nan 0.000 0.442 19 F N 0.693 120.666 119.950 0.039 0.000 2.561 19 F HA 0.730 5.256 4.527 -0.002 0.000 0.321 19 F C 0.591 176.413 175.800 0.036 0.000 1.065 19 F CA -0.487 57.526 58.000 0.021 0.000 0.934 19 F CB 2.446 41.460 39.000 0.023 0.000 1.215 19 F HN 0.710 nan 8.300 nan 0.000 0.471 20 A N 1.682 124.627 122.820 0.208 0.000 2.365 20 A HA 0.719 5.038 4.320 -0.002 0.000 0.318 20 A C -0.895 176.752 177.584 0.106 0.000 1.091 20 A CA -0.671 51.444 52.037 0.130 0.000 0.763 20 A CB 0.880 19.930 19.000 0.083 0.000 1.248 20 A HN 0.789 nan 8.150 nan 0.000 0.442 21 N N 1.121 119.867 118.700 0.077 0.000 2.716 21 N HA 0.357 5.096 4.740 -0.002 0.000 0.245 21 N C -1.359 174.170 175.510 0.032 0.000 1.495 21 N CA 0.043 53.123 53.050 0.050 0.000 0.759 21 N CB 1.426 39.940 38.487 0.045 0.000 1.261 21 N HN 0.627 nan 8.380 nan 0.000 0.515 22 S N -0.958 114.759 115.700 0.028 0.000 2.586 22 S HA 0.238 4.707 4.470 -0.002 0.000 0.277 22 S C 0.427 175.036 174.600 0.015 0.000 1.131 22 S CA -0.333 57.876 58.200 0.015 0.000 0.848 22 S CB 0.998 64.204 63.200 0.011 0.000 1.091 22 S HN 0.116 nan 8.310 nan 0.000 0.453 23 S N 1.564 117.269 115.700 0.008 0.000 2.453 23 S HA 0.173 4.641 4.470 -0.002 0.000 0.231 23 S C 1.061 175.667 174.600 0.009 0.000 1.005 23 S CA 0.746 58.951 58.200 0.008 0.000 0.949 23 S CB -0.404 62.799 63.200 0.005 0.000 0.774 23 S HN 0.916 nan 8.310 nan 0.000 0.510 24 G N 1.243 110.048 108.800 0.008 0.000 2.415 24 G HA2 0.400 4.359 3.960 -0.002 0.000 0.269 24 G HA3 0.400 4.359 3.960 -0.002 0.000 0.269 24 G C -0.427 174.483 174.900 0.017 0.000 1.209 24 G CA -0.383 44.722 45.100 0.009 0.000 0.835 24 G HN 0.126 nan 8.290 nan 0.000 0.534 25 T N 2.982 117.547 114.554 0.018 0.000 2.834 25 T HA 0.157 4.506 4.350 -0.002 0.000 0.298 25 T C 0.206 174.924 174.700 0.030 0.000 0.966 25 T CA 0.138 62.253 62.100 0.025 0.000 1.141 25 T CB 0.648 69.529 68.868 0.022 0.000 0.905 25 T HN 0.387 nan 8.240 nan 0.000 0.535 26 Q N 2.621 122.446 119.800 0.042 0.000 2.257 26 Q HA 0.380 4.719 4.340 -0.002 0.000 0.255 26 Q C -0.309 175.729 176.000 0.062 0.000 0.920 26 Q CA -0.236 55.598 55.803 0.053 0.000 0.927 26 Q CB 1.651 30.431 28.738 0.069 0.000 1.229 26 Q HN 0.520 nan 8.270 nan 0.000 0.433 27 T N 1.860 116.447 114.554 0.056 0.000 2.815 27 T HA 0.422 4.771 4.350 -0.002 0.000 0.289 27 T C -0.350 174.384 174.700 0.055 0.000 1.000 27 T CA -0.419 61.713 62.100 0.054 0.000 0.958 27 T CB 1.066 69.953 68.868 0.031 0.000 0.944 27 T HN 0.210 nan 8.240 nan 0.000 0.442 28 V N 4.709 124.667 119.914 0.074 0.000 2.370 28 V HA 0.453 4.572 4.120 -0.002 0.000 0.283 28 V C -0.146 175.916 176.094 -0.054 0.000 1.023 28 V CA -0.908 61.430 62.300 0.062 0.000 0.857 28 V CB 1.411 33.338 31.823 0.173 0.000 0.985 28 V HN 0.789 nan 8.190 nan 0.000 0.443 29 N N 2.678 121.351 118.700 -0.046 0.000 2.372 29 N HA 0.650 5.389 4.740 -0.002 0.000 0.291 29 N C -1.088 174.383 175.510 -0.063 0.000 1.024 29 N CA -0.444 52.548 53.050 -0.096 0.000 0.873 29 N CB 2.335 40.789 38.487 -0.054 0.000 1.206 29 N HN 0.440 nan 8.380 nan 0.000 0.486 30 V N 3.257 123.107 119.914 -0.107 0.000 2.357 30 V HA 0.390 4.509 4.120 -0.002 0.000 0.284 30 V C -0.338 175.758 176.094 0.003 0.000 1.018 30 V CA -0.704 61.589 62.300 -0.013 0.000 0.841 30 V CB 0.764 32.586 31.823 -0.001 0.000 0.991 30 V HN 0.488 nan 8.190 nan 0.000 0.437 31 L N 5.374 126.617 121.223 0.033 0.000 2.295 31 L HA 0.668 5.007 4.340 -0.002 0.000 0.285 31 L C -0.507 176.395 176.870 0.054 0.000 1.035 31 L CA -0.655 54.200 54.840 0.025 0.000 0.806 31 L CB 1.845 43.910 42.059 0.009 0.000 1.214 31 L HN 0.342 nan 8.230 nan 0.000 0.426 32 V N 2.056 122.000 119.914 0.050 0.000 2.444 32 V HA 0.378 4.497 4.120 -0.002 0.000 0.294 32 V C 0.607 176.717 176.094 0.026 0.000 1.022 32 V CA 0.036 62.375 62.300 0.065 0.000 0.850 32 V CB 1.279 33.169 31.823 0.112 0.000 0.992 32 V HN 0.961 nan 8.190 nan 0.000 0.426 33 N N 4.085 122.791 118.700 0.010 0.000 2.740 33 N HA -0.253 4.486 4.740 -0.002 0.000 0.248 33 N C 0.623 176.131 175.510 -0.003 0.000 1.062 33 N CA 0.973 54.022 53.050 -0.002 0.000 0.704 33 N CB -2.062 36.426 38.487 0.000 0.000 0.968 33 N HN 1.011 nan 8.380 nan 0.000 0.547 34 N N -4.331 114.366 118.700 -0.004 0.000 2.800 34 N HA -0.143 4.596 4.740 -0.002 0.000 0.250 34 N C -0.005 175.501 175.510 -0.006 0.000 1.078 34 N CA 2.052 55.098 53.050 -0.007 0.000 0.804 34 N CB -1.669 36.812 38.487 -0.010 0.000 1.135 34 N HN 2.034 nan 8.380 nan 0.000 0.565 35 E N -0.100 120.099 120.200 -0.003 0.000 2.222 35 E HA 0.543 4.892 4.350 -0.002 0.000 0.267 35 E C -0.268 176.326 176.600 -0.009 0.000 0.884 35 E CA -0.462 55.934 56.400 -0.007 0.000 0.764 35 E CB 0.905 30.601 29.700 -0.007 0.000 1.169 35 E HN 0.120 nan 8.360 nan 0.000 0.413 36 T N 1.631 116.174 114.554 -0.019 0.000 2.829 36 T HA 0.409 4.758 4.350 -0.002 0.000 0.293 36 T C 1.075 175.751 174.700 -0.041 0.000 0.970 36 T CA 0.701 62.781 62.100 -0.034 0.000 1.168 36 T CB 0.653 69.495 68.868 -0.043 0.000 0.911 36 T HN 0.853 nan 8.240 nan 0.000 0.535 37 A N 2.703 125.495 122.820 -0.046 0.000 2.324 37 A HA 0.735 5.054 4.320 -0.002 0.000 0.220 37 A C 0.893 178.415 177.584 -0.103 0.000 1.209 37 A CA 0.274 52.280 52.037 -0.052 0.000 0.918 37 A CB 0.467 19.457 19.000 -0.017 0.000 0.959 37 A HN 0.984 nan 8.150 nan 0.000 0.507 38 A N -1.420 121.296 122.820 -0.174 0.000 2.594 38 A HA 0.652 4.971 4.320 -0.002 0.000 0.296 38 A C -0.831 176.467 177.584 -0.477 0.000 1.061 38 A CA -0.232 51.604 52.037 -0.336 0.000 0.689 38 A CB 0.713 19.449 19.000 -0.439 0.000 1.280 38 A HN 0.190 nan 8.150 nan 0.000 0.406 39 T N 1.496 115.726 114.554 -0.540 0.000 2.971 39 T HA 0.677 5.026 4.350 -0.002 0.000 0.304 39 T C -1.508 172.996 174.700 -0.328 0.000 1.038 39 T CA -0.110 61.747 62.100 -0.406 0.000 1.007 39 T CB 0.534 69.310 68.868 -0.154 0.000 1.055 39 T HN 0.440 nan 8.240 nan 0.000 0.451 40 F N 1.072 121.024 119.950 0.003 0.000 2.551 40 F HA 0.779 5.305 4.527 -0.001 0.000 0.316 40 F C 0.429 176.229 175.800 -0.000 0.000 1.089 40 F CA -1.089 56.907 58.000 -0.007 0.000 0.915 40 F CB 2.242 41.231 39.000 -0.018 0.000 1.186 40 F HN 0.395 nan 8.300 nan 0.000 0.456 41 S N 0.439 116.254 115.700 0.191 0.000 2.541 41 S HA 0.939 5.408 4.470 -0.002 0.000 0.280 41 S C -0.392 174.254 174.600 0.077 0.000 1.112 41 S CA -0.828 57.436 58.200 0.106 0.000 0.925 41 S CB 2.278 65.519 63.200 0.068 0.000 1.067 41 S HN 1.129 nan 8.310 nan 0.000 0.479 42 G N 1.138 109.973 108.800 0.058 0.000 2.368 42 G HA2 0.509 4.468 3.960 -0.002 0.000 0.293 42 G HA3 0.509 4.468 3.960 -0.002 0.000 0.293 42 G C -2.486 172.436 174.900 0.037 0.000 1.467 42 G CA -0.461 44.663 45.100 0.039 0.000 0.804 42 G HN 0.483 nan 8.290 nan 0.000 0.535 43 Q N 0.127 119.945 119.800 0.029 0.000 2.274 43 Q HA 0.684 5.023 4.340 -0.002 0.000 0.268 43 Q C -1.447 174.570 176.000 0.028 0.000 1.015 43 Q CA -0.622 55.198 55.803 0.029 0.000 0.775 43 Q CB 1.867 30.619 28.738 0.023 0.000 1.256 43 Q HN 0.986 nan 8.270 nan 0.000 0.442 44 S N 1.558 117.279 115.700 0.034 0.000 2.535 44 S HA 0.478 4.947 4.470 -0.002 0.000 0.272 44 S C -0.259 174.363 174.600 0.037 0.000 1.149 44 S CA -0.019 58.202 58.200 0.035 0.000 0.888 44 S CB 1.276 64.502 63.200 0.044 0.000 1.110 44 S HN 0.618 nan 8.310 nan 0.000 0.463 45 T N 0.690 115.262 114.554 0.030 0.000 3.174 45 T HA 0.372 4.721 4.350 -0.002 0.000 0.269 45 T C 0.189 174.905 174.700 0.027 0.000 1.017 45 T CA -0.294 61.821 62.100 0.026 0.000 0.899 45 T CB -0.786 68.092 68.868 0.017 0.000 1.077 45 T HN 0.564 nan 8.240 nan 0.000 0.552 46 N N 1.678 120.399 118.700 0.035 0.000 2.365 46 N HA 0.253 4.992 4.740 -0.002 0.000 0.257 46 N C 0.001 175.542 175.510 0.052 0.000 1.287 46 N CA -0.471 52.599 53.050 0.034 0.000 0.882 46 N CB 0.317 38.820 38.487 0.028 0.000 1.250 46 N HN 0.143 nan 8.380 nan 0.000 0.507 47 N N 0.804 119.547 118.700 0.071 0.000 2.714 47 N HA -0.214 4.525 4.740 -0.002 0.000 0.250 47 N C -0.441 175.197 175.510 0.212 0.000 1.117 47 N CA 0.630 53.754 53.050 0.124 0.000 0.719 47 N CB -0.986 37.524 38.487 0.038 0.000 1.081 47 N HN 0.476 nan 8.380 nan 0.000 0.557 48 A N -0.580 122.322 122.820 0.137 0.000 2.531 48 A HA 0.356 4.675 4.320 -0.002 0.000 0.236 48 A C 0.631 178.270 177.584 0.091 0.000 1.062 48 A CA 0.072 52.170 52.037 0.102 0.000 0.760 48 A CB 0.564 19.591 19.000 0.046 0.000 0.995 48 A HN 0.241 nan 8.150 nan 0.000 0.501 49 V N 4.112 124.023 119.914 -0.005 0.000 2.470 49 V HA 0.058 4.177 4.120 -0.002 0.000 0.276 49 V C 1.395 177.362 176.094 -0.211 0.000 1.040 49 V CA 0.740 62.888 62.300 -0.254 0.000 1.008 49 V CB 0.584 32.216 31.823 -0.319 0.000 0.990 49 V HN 0.787 nan 8.190 nan 0.000 0.477 50 I N 2.205 122.637 120.570 -0.231 0.000 3.728 50 I HA 0.609 4.778 4.170 -0.002 0.000 0.307 50 I C 0.757 176.703 176.117 -0.286 0.000 1.276 50 I CA 0.378 61.587 61.300 -0.151 0.000 1.285 50 I CB 0.202 38.185 38.000 -0.029 0.000 1.038 50 I HN 0.635 nan 8.210 nan 0.000 0.445 51 G N 0.059 108.491 108.800 -0.614 0.000 2.404 51 G HA2 0.416 4.375 3.960 -0.002 0.000 0.298 51 G HA3 0.416 4.375 3.960 -0.002 0.000 0.298 51 G C -1.435 172.609 174.900 -1.427 0.000 1.577 51 G CA -0.188 44.213 45.100 -1.165 0.000 0.847 51 G HN 0.049 nan 8.290 nan 0.000 0.598 52 T N -0.603 113.339 114.554 -1.020 0.000 2.894 52 T HA 0.779 5.128 4.350 -0.002 0.000 0.309 52 T C -1.089 173.511 174.700 -0.166 0.000 1.208 52 T CA -0.331 61.450 62.100 -0.531 0.000 1.016 52 T CB 2.046 70.731 68.868 -0.305 0.000 1.192 52 T HN 0.945 nan 8.240 nan 0.000 0.491 53 Q N 1.689 121.520 119.800 0.052 0.000 2.647 53 Q HA 0.624 4.963 4.340 -0.002 0.000 0.283 53 Q C -2.131 173.863 176.000 -0.010 0.000 0.943 53 Q CA -0.759 55.098 55.803 0.091 0.000 0.813 53 Q CB 2.105 30.997 28.738 0.257 0.000 1.477 53 Q HN 0.535 nan 8.270 nan 0.000 0.393 54 V N 3.394 123.257 119.914 -0.085 0.000 2.417 54 V HA 0.564 4.683 4.120 -0.002 0.000 0.291 54 V C -0.444 175.468 176.094 -0.303 0.000 1.024 54 V CA -0.404 61.779 62.300 -0.195 0.000 0.861 54 V CB 1.308 33.059 31.823 -0.120 0.000 0.985 54 V HN 0.624 nan 8.190 nan 0.000 0.436 55 L N 3.585 124.422 121.223 -0.643 0.000 2.279 55 L HA 0.665 5.004 4.340 -0.002 0.000 0.262 55 L C -0.240 176.274 176.870 -0.594 0.000 1.019 55 L CA -0.784 53.675 54.840 -0.635 0.000 0.823 55 L CB 2.055 43.656 42.059 -0.763 0.000 1.358 55 L HN 0.521 nan 8.230 nan 0.000 0.432 56 N N -0.384 118.179 118.700 -0.229 0.000 2.372 56 N HA 0.122 4.861 4.740 -0.002 0.000 0.291 56 N C 0.507 176.114 175.510 0.161 0.000 1.024 56 N CA -0.141 52.893 53.050 -0.027 0.000 0.873 56 N CB 2.040 40.514 38.487 -0.022 0.000 1.206 56 N HN 0.675 nan 8.380 nan 0.000 0.486 57 S N 1.858 117.720 115.700 0.270 0.000 2.507 57 S HA 0.106 4.575 4.470 -0.002 0.000 0.235 57 S C 1.162 175.795 174.600 0.054 0.000 0.988 57 S CA 0.515 58.828 58.200 0.187 0.000 0.944 57 S CB -0.737 62.433 63.200 -0.049 0.000 0.762 57 S HN 1.026 nan 8.310 nan 0.000 0.526 58 G N 1.325 110.147 108.800 0.038 0.000 2.752 58 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.234 58 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.234 58 G C 0.731 175.627 174.900 -0.007 0.000 1.367 58 G CA 0.487 45.594 45.100 0.011 0.000 0.879 58 G HN 1.207 nan 8.290 nan 0.000 0.563 59 S N -0.873 114.822 115.700 -0.008 0.000 2.382 59 S HA -0.132 4.337 4.470 -0.002 0.000 0.228 59 S C 2.663 177.251 174.600 -0.020 0.000 1.027 59 S CA 2.549 60.741 58.200 -0.013 0.000 0.991 59 S CB -0.633 62.561 63.200 -0.009 0.000 0.823 59 S HN 2.298 nan 8.310 nan 0.000 0.469 60 S N 1.121 116.808 115.700 -0.021 0.000 2.406 60 S HA 0.295 4.764 4.470 -0.002 0.000 0.228 60 S C 1.964 176.535 174.600 -0.048 0.000 1.020 60 S CA 0.939 59.122 58.200 -0.029 0.000 0.965 60 S CB -1.259 61.927 63.200 -0.024 0.000 0.798 60 S HN 1.610 nan 8.310 nan 0.000 0.488 61 G N 1.349 110.111 108.800 -0.063 0.000 2.189 61 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.267 61 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.267 61 G C 0.000 174.819 174.900 -0.136 0.000 0.975 61 G CA 0.579 45.606 45.100 -0.122 0.000 0.644 61 G HN 0.795 nan 8.290 nan 0.000 0.537 62 K N 0.551 120.903 120.400 -0.080 0.000 2.312 62 K HA 0.534 4.852 4.320 -0.002 0.000 0.287 62 K C -0.345 176.218 176.600 -0.062 0.000 1.062 62 K CA -0.442 55.805 56.287 -0.067 0.000 0.934 62 K CB 0.811 33.286 32.500 -0.042 0.000 1.027 62 K HN 0.041 nan 8.250 nan 0.000 0.478 63 V N 4.757 124.630 119.914 -0.068 0.000 2.540 63 V HA 0.290 4.409 4.120 -0.002 0.000 0.302 63 V C -0.708 175.413 176.094 0.045 0.000 1.035 63 V CA -0.800 61.481 62.300 -0.031 0.000 0.873 63 V CB 1.570 33.273 31.823 -0.200 0.000 0.992 63 V HN 0.834 nan 8.190 nan 0.000 0.428 64 Q N 3.189 123.020 119.800 0.052 0.000 2.347 64 Q HA 0.743 5.082 4.340 -0.002 0.000 0.271 64 Q C -2.002 174.046 176.000 0.079 0.000 1.064 64 Q CA -0.502 55.319 55.803 0.031 0.000 0.800 64 Q CB 2.508 31.235 28.738 -0.017 0.000 1.304 64 Q HN 0.555 nan 8.270 nan 0.000 0.438 65 V N 3.889 123.863 119.914 0.101 0.000 2.459 65 V HA 0.428 4.547 4.120 -0.002 0.000 0.295 65 V C -0.645 175.494 176.094 0.075 0.000 1.029 65 V CA -0.513 61.862 62.300 0.125 0.000 0.874 65 V CB 1.646 33.604 31.823 0.224 0.000 0.985 65 V HN 0.822 nan 8.190 nan 0.000 0.438 66 Q N 3.071 122.905 119.800 0.058 0.000 2.375 66 Q HA 0.773 5.112 4.340 -0.002 0.000 0.271 66 Q C -1.589 174.441 176.000 0.050 0.000 1.074 66 Q CA -0.776 55.052 55.803 0.042 0.000 0.808 66 Q CB 3.148 31.897 28.738 0.019 0.000 1.327 66 Q HN 0.528 nan 8.270 nan 0.000 0.441 67 V N 1.107 121.053 119.914 0.052 0.000 2.588 67 V HA 0.540 4.659 4.120 -0.002 0.000 0.304 67 V C -0.779 175.337 176.094 0.036 0.000 1.042 67 V CA -0.571 61.762 62.300 0.055 0.000 0.877 67 V CB 1.926 33.793 31.823 0.073 0.000 0.996 67 V HN 0.755 nan 8.190 nan 0.000 0.425 68 S N 3.600 119.319 115.700 0.030 0.000 2.500 68 S HA 0.891 5.360 4.470 -0.002 0.000 0.301 68 S C -1.204 173.408 174.600 0.020 0.000 1.092 68 S CA -0.414 57.798 58.200 0.020 0.000 1.030 68 S CB 1.692 64.900 63.200 0.014 0.000 1.031 68 S HN 0.540 nan 8.310 nan 0.000 0.483 69 V N 4.946 124.868 119.914 0.012 0.000 2.733 69 V HA 0.496 4.615 4.120 -0.002 0.000 0.306 69 V C 0.021 176.118 176.094 0.005 0.000 1.084 69 V CA -1.037 61.269 62.300 0.010 0.000 0.905 69 V CB 1.537 33.363 31.823 0.005 0.000 1.010 69 V HN 1.124 nan 8.190 nan 0.000 0.424 70 N N 3.253 121.957 118.700 0.006 0.000 2.699 70 N HA -0.251 4.488 4.740 -0.002 0.000 0.256 70 N C 1.135 176.647 175.510 0.003 0.000 0.993 70 N CA 0.577 53.630 53.050 0.004 0.000 0.759 70 N CB -0.502 37.986 38.487 0.002 0.000 0.906 70 N HN 1.538 nan 8.380 nan 0.000 0.541 71 G N -0.713 108.090 108.800 0.005 0.000 2.155 71 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.257 71 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.257 71 G C -0.080 174.822 174.900 0.003 0.000 0.983 71 G CA 0.541 45.644 45.100 0.004 0.000 0.676 71 G HN 0.438 nan 8.290 nan 0.000 0.528 72 R N -0.365 120.137 120.500 0.003 0.000 2.628 72 R HA 0.467 4.806 4.340 -0.002 0.000 0.288 72 R C -2.958 173.345 176.300 0.005 0.000 0.980 72 R CA -2.127 53.975 56.100 0.003 0.000 0.891 72 R CB 1.644 31.944 30.300 0.000 0.000 1.188 72 R HN 0.009 nan 8.270 nan 0.000 0.450 73 P HA 0.131 nan 4.420 nan 0.000 0.271 73 P C -0.399 176.908 177.300 0.011 0.000 1.216 73 P CA 0.132 63.239 63.100 0.012 0.000 0.771 73 P CB 0.671 32.378 31.700 0.013 0.000 0.864 74 S N 1.456 117.164 115.700 0.015 0.000 2.592 74 S HA 0.119 4.588 4.470 -0.002 0.000 0.271 74 S C 0.034 174.652 174.600 0.029 0.000 1.326 74 S CA -0.251 57.951 58.200 0.004 0.000 1.024 74 S CB 0.143 63.345 63.200 0.003 0.000 0.921 74 S HN 0.477 nan 8.310 nan 0.000 0.527 75 D N 1.324 121.740 120.400 0.026 0.000 2.351 75 D HA 0.300 4.939 4.640 -0.002 0.000 0.251 75 D C -0.702 175.724 176.300 0.210 0.000 1.137 75 D CA -0.015 54.054 54.000 0.115 0.000 0.879 75 D CB 0.351 41.250 40.800 0.165 0.000 1.181 75 D HN 0.269 nan 8.370 nan 0.000 0.448 76 L N 3.368 124.704 121.223 0.188 0.000 2.331 76 L HA 0.619 4.958 4.340 -0.002 0.000 0.275 76 L C -0.347 176.622 176.870 0.164 0.000 1.022 76 L CA -1.287 53.668 54.840 0.192 0.000 0.812 76 L CB 1.645 43.770 42.059 0.110 0.000 1.257 76 L HN 0.291 nan 8.230 nan 0.000 0.435 77 V N -0.605 119.404 119.914 0.158 0.000 2.789 77 V HA 0.956 5.075 4.120 -0.002 0.000 0.311 77 V C -0.381 175.775 176.094 0.104 0.000 1.073 77 V CA -0.427 61.901 62.300 0.047 0.000 0.921 77 V CB 1.625 33.393 31.823 -0.090 0.000 1.009 77 V HN 0.923 nan 8.190 nan 0.000 0.426 78 S N 1.589 117.344 115.700 0.093 0.000 2.611 78 S HA 1.019 5.488 4.470 -0.002 0.000 0.268 78 S C -0.634 174.083 174.600 0.196 0.000 1.156 78 S CA -0.265 58.055 58.200 0.200 0.000 0.817 78 S CB 1.483 64.839 63.200 0.261 0.000 1.122 78 S HN 2.696 nan 8.310 nan 0.000 0.466 79 A N 0.445 123.446 122.820 0.302 0.000 2.597 79 A HA 0.761 5.080 4.320 -0.002 0.000 0.292 79 A C -1.682 176.063 177.584 0.269 0.000 1.057 79 A CA -0.639 51.544 52.037 0.243 0.000 0.674 79 A CB 1.496 20.565 19.000 0.116 0.000 1.278 79 A HN 1.000 nan 8.150 nan 0.000 0.416 80 Q N 0.823 120.755 119.800 0.221 0.000 2.337 80 Q HA 0.702 5.041 4.340 -0.002 0.000 0.266 80 Q C -1.777 174.268 176.000 0.076 0.000 1.023 80 Q CA -0.594 55.288 55.803 0.132 0.000 0.829 80 Q CB 1.940 30.800 28.738 0.203 0.000 1.306 80 Q HN 0.694 nan 8.270 nan 0.000 0.449 81 V N 5.315 125.259 119.914 0.050 0.000 2.604 81 V HA 0.540 4.659 4.120 -0.002 0.000 0.305 81 V C -0.488 175.633 176.094 0.044 0.000 1.043 81 V CA -0.666 61.662 62.300 0.046 0.000 0.888 81 V CB 1.942 33.779 31.823 0.023 0.000 0.995 81 V HN 0.746 nan 8.190 nan 0.000 0.429 82 I N 5.222 125.800 120.570 0.013 0.000 2.418 82 I HA 0.475 4.644 4.170 -0.002 0.000 0.287 82 I C -0.797 175.325 176.117 0.008 0.000 1.008 82 I CA -0.433 60.851 61.300 -0.027 0.000 1.104 82 I CB 1.771 39.742 38.000 -0.049 0.000 1.264 82 I HN 0.304 nan 8.210 nan 0.000 0.438 83 L N 4.895 126.134 121.223 0.026 0.000 2.317 83 L HA 0.346 4.685 4.340 -0.002 0.000 0.281 83 L C 1.061 177.932 176.870 0.001 0.000 1.024 83 L CA -0.497 54.362 54.840 0.032 0.000 0.810 83 L CB 1.632 43.744 42.059 0.088 0.000 1.240 83 L HN 0.727 nan 8.230 nan 0.000 0.427 84 T N 2.217 116.771 114.554 0.001 0.000 3.799 84 T HA -0.265 4.084 4.350 -0.002 0.000 0.358 84 T C 0.977 175.671 174.700 -0.011 0.000 0.759 84 T CA 1.218 63.315 62.100 -0.004 0.000 1.869 84 T CB -1.218 67.649 68.868 -0.002 0.000 1.837 84 T HN 0.901 nan 8.240 nan 0.000 0.762 85 N N -1.449 117.243 118.700 -0.013 0.000 2.681 85 N HA -0.270 4.469 4.740 -0.002 0.000 0.250 85 N C 0.467 175.962 175.510 -0.025 0.000 1.133 85 N CA 3.422 56.464 53.050 -0.014 0.000 0.732 85 N CB -1.245 37.241 38.487 -0.002 0.000 1.107 85 N HN 1.059 nan 8.380 nan 0.000 0.559 86 E N -1.473 118.697 120.200 -0.050 0.000 2.661 86 E HA 0.337 4.686 4.350 -0.002 0.000 0.202 86 E C 0.179 176.685 176.600 -0.156 0.000 0.911 86 E CA 0.436 56.795 56.400 -0.069 0.000 1.581 86 E CB -0.020 29.654 29.700 -0.043 0.000 1.667 86 E HN 0.262 nan 8.360 nan 0.000 0.911 87 L N 2.768 123.886 121.223 -0.175 0.000 2.264 87 L HA 0.574 4.913 4.340 -0.002 0.000 0.289 87 L C -1.224 175.360 176.870 -0.477 0.000 1.044 87 L CA -0.540 54.112 54.840 -0.312 0.000 0.807 87 L CB 1.154 43.105 42.059 -0.180 0.000 1.192 87 L HN 0.197 nan 8.230 nan 0.000 0.425 88 N N 4.753 122.916 118.700 -0.894 0.000 2.399 88 N HA 0.606 5.345 4.740 -0.002 0.000 0.295 88 N C -1.575 173.198 175.510 -1.228 0.000 1.048 88 N CA -0.053 52.299 53.050 -1.163 0.000 0.886 88 N CB 1.156 38.286 38.487 -2.262 0.000 1.185 88 N HN 0.333 nan 8.380 nan 0.000 0.487 89 F N 0.712 120.340 119.950 -0.537 0.000 2.518 89 F HA 0.654 5.180 4.527 -0.002 0.000 0.323 89 F C -0.092 175.533 175.800 -0.292 0.000 1.129 89 F CA -1.065 56.750 58.000 -0.309 0.000 0.920 89 F CB 1.730 40.625 39.000 -0.174 0.000 1.160 89 F HN 0.388 nan 8.300 nan 0.000 0.440 90 A N 5.459 128.191 122.820 -0.146 0.000 2.273 90 A HA 0.840 5.158 4.320 -0.002 0.000 0.315 90 A C -1.114 176.279 177.584 -0.317 0.000 1.256 90 A CA -0.516 51.185 52.037 -0.561 0.000 0.851 90 A CB 0.416 18.727 19.000 -1.149 0.000 1.172 90 A HN 0.789 nan 8.150 nan 0.000 0.508 91 L N 2.748 123.924 121.223 -0.079 0.000 2.329 91 L HA 0.749 5.088 4.340 -0.002 0.000 0.279 91 L C -0.793 176.228 176.870 0.252 0.000 1.014 91 L CA -0.995 53.910 54.840 0.107 0.000 0.814 91 L CB 2.025 44.141 42.059 0.095 0.000 1.257 91 L HN 0.382 nan 8.230 nan 0.000 0.424 92 V N 1.137 121.201 119.914 0.250 0.000 2.638 92 V HA 0.763 4.882 4.120 -0.002 0.000 0.306 92 V C 0.181 176.406 176.094 0.218 0.000 1.052 92 V CA -0.480 61.984 62.300 0.273 0.000 0.885 92 V CB 1.872 33.884 31.823 0.314 0.000 0.999 92 V HN 0.890 nan 8.190 nan 0.000 0.424 93 G N 2.198 111.125 108.800 0.211 0.000 2.511 93 G HA2 0.836 4.795 3.960 -0.002 0.000 0.318 93 G HA3 0.836 4.795 3.960 -0.002 0.000 0.318 93 G C -0.702 174.359 174.900 0.269 0.000 1.210 93 G CA -0.400 44.835 45.100 0.225 0.000 0.969 93 G HN 1.038 nan 8.290 nan 0.000 0.484 94 S N -0.732 115.104 115.700 0.226 0.000 2.537 94 S HA 0.637 5.106 4.470 -0.002 0.000 0.270 94 S C -1.457 173.084 174.600 -0.099 0.000 1.142 94 S CA -0.900 57.382 58.200 0.138 0.000 0.870 94 S CB 2.469 65.728 63.200 0.098 0.000 1.112 94 S HN 0.677 nan 8.310 nan 0.000 0.466 95 E N 0.964 120.957 120.200 -0.344 0.000 2.165 95 E HA 0.448 4.797 4.350 -0.002 0.000 0.266 95 E C -0.396 176.049 176.600 -0.258 0.000 0.889 95 E CA -0.595 55.465 56.400 -0.565 0.000 0.756 95 E CB 1.250 30.150 29.700 -1.334 0.000 1.131 95 E HN 0.683 nan 8.360 nan 0.000 0.411 96 D N 2.480 122.781 120.400 -0.165 0.000 2.360 96 D HA 0.198 4.837 4.640 -0.002 0.000 0.210 96 D C 0.810 177.065 176.300 -0.076 0.000 1.047 96 D CA 0.421 54.369 54.000 -0.086 0.000 0.854 96 D CB 0.525 41.298 40.800 -0.046 0.000 0.936 96 D HN 0.401 nan 8.370 nan 0.000 0.514 97 G N -0.186 108.553 108.800 -0.102 0.000 3.366 97 G HA2 0.356 4.315 3.960 -0.002 0.000 0.179 97 G HA3 0.356 4.315 3.960 -0.002 0.000 0.179 97 G C 0.520 175.378 174.900 -0.070 0.000 1.143 97 G CA 0.196 45.256 45.100 -0.067 0.000 0.810 97 G HN 0.188 nan 8.290 nan 0.000 0.697 98 T N -1.780 112.743 114.554 -0.051 0.000 3.004 98 T HA 0.129 4.478 4.350 -0.002 0.000 0.266 98 T C 1.120 175.809 174.700 -0.020 0.000 0.986 98 T CA 1.139 63.221 62.100 -0.030 0.000 0.902 98 T CB 0.453 69.314 68.868 -0.012 0.000 1.118 98 T HN 0.371 nan 8.240 nan 0.000 0.522 99 D N 1.663 122.045 120.400 -0.030 0.000 2.363 99 D HA -0.030 4.608 4.640 -0.002 0.000 0.220 99 D C 0.280 176.589 176.300 0.014 0.000 0.994 99 D CA -0.011 53.986 54.000 -0.006 0.000 0.890 99 D CB -0.808 39.988 40.800 -0.007 0.000 0.906 99 D HN 0.236 nan 8.370 nan 0.000 0.530 100 N N 1.525 120.211 118.700 -0.023 0.000 2.727 100 N HA -0.165 4.574 4.740 -0.002 0.000 0.249 100 N C -0.078 175.546 175.510 0.190 0.000 1.048 100 N CA 1.202 54.291 53.050 0.066 0.000 0.714 100 N CB -1.383 37.254 38.487 0.250 0.000 0.959 100 N HN 0.623 nan 8.380 nan 0.000 0.544 101 D N -1.675 118.762 120.400 0.062 0.000 2.348 101 D HA -0.077 4.562 4.640 -0.002 0.000 0.211 101 D C 0.635 177.048 176.300 0.189 0.000 0.998 101 D CA -0.050 54.017 54.000 0.112 0.000 0.873 101 D CB -0.404 40.423 40.800 0.046 0.000 0.925 101 D HN 0.496 nan 8.370 nan 0.000 0.524 102 Y N 0.708 121.021 120.300 0.022 0.000 3.875 102 Y HA -0.302 4.247 4.550 -0.002 0.000 0.216 102 Y C 0.685 176.607 175.900 0.038 0.000 1.148 102 Y CA 0.892 59.011 58.100 0.031 0.000 1.629 102 Y CB -2.276 36.202 38.460 0.030 0.000 1.506 102 Y HN 0.348 nan 8.280 nan 0.000 0.629 103 N N -2.003 116.750 118.700 0.088 0.000 2.200 103 N HA 0.041 4.780 4.740 -0.002 0.000 0.224 103 N C 0.675 176.223 175.510 0.063 0.000 1.179 103 N CA 0.533 53.631 53.050 0.080 0.000 0.877 103 N CB 0.124 38.643 38.487 0.052 0.000 1.072 103 N HN 0.217 nan 8.380 nan 0.000 0.519 104 D N 1.277 121.694 120.400 0.029 0.000 2.133 104 D HA -0.068 4.571 4.640 -0.002 0.000 0.195 104 D C 0.170 176.510 176.300 0.067 0.000 0.997 104 D CA 1.450 55.465 54.000 0.025 0.000 0.840 104 D CB 0.096 40.884 40.800 -0.020 0.000 0.947 104 D HN 0.515 nan 8.370 nan 0.000 0.452 105 A N 0.336 123.211 122.820 0.092 0.000 2.375 105 A HA 0.517 4.836 4.320 -0.002 0.000 0.295 105 A C -0.907 176.781 177.584 0.173 0.000 1.066 105 A CA -0.572 51.546 52.037 0.135 0.000 0.722 105 A CB 1.872 20.945 19.000 0.121 0.000 1.206 105 A HN -0.080 nan 8.150 nan 0.000 0.435 106 V N 3.040 123.096 119.914 0.236 0.000 2.417 106 V HA 0.540 4.659 4.120 -0.002 0.000 0.291 106 V C -0.374 175.935 176.094 0.358 0.000 1.024 106 V CA -0.449 62.012 62.300 0.268 0.000 0.861 106 V CB 1.579 33.537 31.823 0.225 0.000 0.985 106 V HN 0.670 nan 8.190 nan 0.000 0.436 107 V N 5.615 125.707 119.914 0.297 0.000 2.487 107 V HA 0.536 4.655 4.120 -0.002 0.000 0.298 107 V C -0.357 175.905 176.094 0.279 0.000 1.028 107 V CA -0.636 61.839 62.300 0.293 0.000 0.860 107 V CB 2.049 34.032 31.823 0.267 0.000 0.991 107 V HN 0.572 nan 8.190 nan 0.000 0.427 108 V N 6.255 126.347 119.914 0.297 0.000 2.448 108 V HA 0.540 4.659 4.120 -0.002 0.000 0.295 108 V C -0.295 175.938 176.094 0.231 0.000 1.025 108 V CA -0.385 62.076 62.300 0.268 0.000 0.859 108 V CB 1.829 33.861 31.823 0.348 0.000 0.988 108 V HN 0.697 nan 8.190 nan 0.000 0.431 109 I N 6.268 126.941 120.570 0.172 0.000 2.404 109 I HA 0.522 4.691 4.170 -0.002 0.000 0.293 109 I C -0.510 175.717 176.117 0.183 0.000 0.992 109 I CA -0.362 61.067 61.300 0.214 0.000 1.149 109 I CB 1.792 39.847 38.000 0.093 0.000 1.315 109 I HN 0.776 nan 8.210 nan 0.000 0.446 110 N N 6.426 125.266 118.700 0.234 0.000 2.235 110 N HA 0.540 5.279 4.740 -0.002 0.000 0.293 110 N C -1.724 173.924 175.510 0.230 0.000 1.083 110 N CA -0.694 52.357 53.050 0.001 0.000 0.801 110 N CB 2.425 40.811 38.487 -0.168 0.000 1.559 110 N HN 0.733 nan 8.380 nan 0.000 0.472 111 W N -0.174 121.024 121.300 -0.169 0.000 3.059 111 W HA 0.648 5.307 4.660 -0.001 0.000 0.329 111 W C -3.171 173.266 176.519 -0.137 0.000 1.246 111 W CA -1.452 55.846 57.345 -0.078 0.000 1.190 111 W CB 0.450 29.914 29.460 0.007 0.000 1.423 111 W HN 0.316 nan 8.180 nan 0.000 0.571 112 P HA 0.330 nan 4.420 nan 0.000 0.276 112 P C -0.634 176.732 177.300 0.110 0.000 1.261 112 P CA -0.035 63.202 63.100 0.229 0.000 0.800 112 P CB 1.853 33.648 31.700 0.159 0.000 1.066 113 L N -0.544 120.750 121.223 0.118 0.000 2.347 113 L HA 0.709 5.048 4.340 -0.002 0.000 0.268 113 L C 1.089 177.984 176.870 0.042 0.000 1.019 113 L CA -0.450 54.428 54.840 0.064 0.000 0.806 113 L CB 0.625 42.722 42.059 0.062 0.000 1.339 113 L HN 0.754 nan 8.230 nan 0.000 0.463 114 G N 0.000 108.815 108.800 0.025 0.000 5.446 114 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 114 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 114 G CA 0.000 45.111 45.100 0.018 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925