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_D 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 -0.021 0.000 0.831 2 T N 3.141 117.674 114.554 -0.035 0.000 2.946 2 T HA 0.418 4.666 4.350 -0.171 0.000 0.311 2 T C -0.090 174.566 174.700 -0.073 0.000 1.063 2 T CA 0.371 62.440 62.100 -0.051 0.000 1.139 2 T CB 0.170 69.001 68.868 -0.062 0.000 0.994 2 T HN 0.549 nan 8.240 nan 0.000 0.547 3 Q N 0.412 120.163 119.800 -0.082 0.000 2.456 3 Q HA 0.532 4.769 4.340 -0.171 0.000 0.283 3 Q C 0.851 176.753 176.000 -0.164 0.000 1.084 3 Q CA -0.424 55.316 55.803 -0.104 0.000 0.801 3 Q CB 2.073 30.793 28.738 -0.030 0.000 1.434 3 Q HN 0.984 nan 8.270 nan 0.000 0.419 4 G N 0.008 108.642 108.800 -0.278 0.000 2.148 4 G HA2 -0.224 3.634 3.960 -0.171 0.000 0.254 4 G HA3 -0.224 3.634 3.960 -0.171 0.000 0.254 4 G C -0.258 174.283 174.900 -0.597 0.000 0.981 4 G CA 0.311 45.220 45.100 -0.318 0.000 0.670 4 G HN 0.314 nan 8.290 nan 0.000 0.528 5 V N 0.469 119.893 119.914 -0.818 0.000 2.495 5 V HA 0.839 4.856 4.120 -0.171 0.000 0.298 5 V C -0.395 175.197 176.094 -0.837 0.000 1.031 5 V CA -0.687 61.251 62.300 -0.604 0.000 0.871 5 V CB 1.358 33.010 31.823 -0.286 0.000 0.988 5 V HN 0.252 nan 8.190 nan 0.000 0.432 6 F N 0.991 120.920 119.950 -0.035 0.000 2.578 6 F HA 0.550 4.976 4.527 -0.168 0.000 0.311 6 F C 0.349 176.085 175.800 -0.106 0.000 1.094 6 F CA -0.735 57.242 58.000 -0.038 0.000 0.923 6 F CB 2.208 41.193 39.000 -0.026 0.000 1.230 6 F HN 0.244 nan 8.300 nan 0.000 0.450 7 T N 4.302 118.921 114.554 0.107 0.000 2.753 7 T HA 0.579 4.827 4.350 -0.171 0.000 0.297 7 T C -0.335 174.308 174.700 -0.096 0.000 0.981 7 T CA -0.337 61.755 62.100 -0.014 0.000 0.956 7 T CB 0.302 69.175 68.868 0.009 0.000 0.936 7 T HN 0.165 nan 8.240 nan 0.000 0.463 8 L N 5.568 126.604 121.223 -0.312 0.000 2.387 8 L HA 0.530 4.768 4.340 -0.171 0.000 0.266 8 L C -1.834 174.840 176.870 -0.326 0.000 1.059 8 L CA -2.294 52.184 54.840 -0.604 0.000 0.801 8 L CB 0.145 41.585 42.059 -1.033 0.000 1.223 8 L HN 0.361 nan 8.230 nan 0.000 0.456 9 P HA 0.090 nan 4.420 nan 0.000 0.267 9 P C -0.980 176.236 177.300 -0.139 0.000 1.200 9 P CA -0.392 62.635 63.100 -0.121 0.000 0.772 9 P CB 0.369 32.043 31.700 -0.042 0.000 0.855 10 A N 2.999 125.775 122.820 -0.074 0.000 2.483 10 A HA 0.090 4.308 4.320 -0.171 0.000 0.238 10 A C 0.870 178.430 177.584 -0.041 0.000 1.070 10 A CA -0.122 51.881 52.037 -0.057 0.000 0.770 10 A CB -0.748 18.233 19.000 -0.032 0.000 1.008 10 A HN 0.720 nan 8.150 nan 0.000 0.497 11 N N -0.127 118.557 118.700 -0.027 0.000 2.727 11 N HA -0.132 4.506 4.740 -0.171 0.000 0.249 11 N C -0.523 174.986 175.510 -0.001 0.000 1.048 11 N CA 1.658 54.703 53.050 -0.008 0.000 0.714 11 N CB -1.465 37.019 38.487 -0.005 0.000 0.959 11 N HN 0.710 nan 8.380 nan 0.000 0.544 12 T N 0.531 115.082 114.554 -0.004 0.000 2.824 12 T HA 0.371 4.618 4.350 -0.171 0.000 0.282 12 T C 0.626 175.373 174.700 0.078 0.000 0.993 12 T CA -0.703 61.403 62.100 0.011 0.000 0.967 12 T CB 1.890 70.725 68.868 -0.056 0.000 0.960 12 T HN 0.063 nan 8.240 nan 0.000 0.441 13 R N 1.986 122.528 120.500 0.071 0.000 2.623 13 R HA 0.467 4.704 4.340 -0.171 0.000 0.271 13 R C -0.424 175.991 176.300 0.191 0.000 1.043 13 R CA 0.032 56.168 56.100 0.060 0.000 1.083 13 R CB 0.128 30.440 30.300 0.019 0.000 0.974 13 R HN 0.647 nan 8.270 nan 0.000 0.436 14 F N -1.790 118.167 119.950 0.011 0.000 2.631 14 F HA 0.646 5.192 4.527 0.030 0.000 0.308 14 F C -0.182 175.661 175.800 0.072 0.000 1.097 14 F CA -1.427 56.615 58.000 0.070 0.000 0.952 14 F CB 1.075 40.091 39.000 0.028 0.000 1.307 14 F HN 0.482 nan 8.300 nan 0.000 0.450 15 G N 0.881 109.819 108.800 0.231 0.000 2.400 15 G HA2 0.550 4.407 3.960 -0.171 0.000 0.301 15 G HA3 0.550 4.407 3.960 -0.171 0.000 0.301 15 G C -1.792 173.268 174.900 0.266 0.000 1.154 15 G CA -0.937 44.239 45.100 0.125 0.000 0.852 15 G HN 1.035 nan 8.290 nan 0.000 0.511 16 V N 1.462 121.494 119.914 0.197 0.000 2.577 16 V HA 0.805 4.822 4.120 -0.171 0.000 0.303 16 V C -0.606 175.616 176.094 0.213 0.000 1.042 16 V CA -0.369 62.106 62.300 0.292 0.000 0.872 16 V CB 2.221 34.276 31.823 0.387 0.000 0.998 16 V HN 0.851 nan 8.190 nan 0.000 0.423 17 T N 5.898 120.534 114.554 0.138 0.000 2.921 17 T HA 0.818 5.066 4.350 -0.171 0.000 0.297 17 T C -0.577 174.027 174.700 -0.159 0.000 1.013 17 T CA -0.061 61.959 62.100 -0.132 0.000 0.990 17 T CB 1.619 70.383 68.868 -0.173 0.000 1.023 17 T HN 1.145 nan 8.240 nan 0.000 0.447 18 A N 2.733 125.334 122.820 -0.365 0.000 2.365 18 A HA 0.940 5.157 4.320 -0.171 0.000 0.318 18 A C -1.389 175.931 177.584 -0.440 0.000 1.091 18 A CA -0.665 51.271 52.037 -0.169 0.000 0.763 18 A CB 0.782 19.859 19.000 0.128 0.000 1.248 18 A HN 0.682 nan 8.150 nan 0.000 0.442 19 F N 0.480 120.454 119.950 0.040 0.000 2.546 19 F HA 0.726 5.155 4.527 -0.164 0.000 0.320 19 F C 0.542 176.364 175.800 0.036 0.000 1.076 19 F CA -0.479 57.534 58.000 0.022 0.000 0.928 19 F CB 2.444 41.459 39.000 0.025 0.000 1.189 19 F HN 0.717 nan 8.300 nan 0.000 0.465 20 A N 1.736 124.677 122.820 0.202 0.000 2.350 20 A HA 0.733 4.950 4.320 -0.171 0.000 0.324 20 A C -0.851 176.795 177.584 0.104 0.000 1.118 20 A CA -0.668 51.445 52.037 0.127 0.000 0.783 20 A CB 0.838 19.887 19.000 0.081 0.000 1.236 20 A HN 0.791 nan 8.150 nan 0.000 0.457 21 N N 0.790 119.535 118.700 0.076 0.000 2.726 21 N HA 0.516 5.154 4.740 -0.171 0.000 0.253 21 N C -1.139 174.389 175.510 0.030 0.000 1.530 21 N CA 0.219 53.298 53.050 0.048 0.000 0.772 21 N CB 1.566 40.077 38.487 0.041 0.000 1.220 21 N HN 0.993 nan 8.380 nan 0.000 0.508 22 A N -0.205 122.631 122.820 0.026 0.000 2.590 22 A HA 0.400 4.618 4.320 -0.171 0.000 0.296 22 A C 0.785 178.378 177.584 0.014 0.000 1.050 22 A CA -0.392 51.654 52.037 0.015 0.000 0.697 22 A CB 0.448 19.456 19.000 0.013 0.000 1.277 22 A HN 0.198 nan 8.150 nan 0.000 0.411 23 S N 0.902 116.606 115.700 0.008 0.000 2.406 23 S HA 0.190 4.558 4.470 -0.171 0.000 0.228 23 S C 1.155 175.760 174.600 0.009 0.000 1.020 23 S CA 1.088 59.292 58.200 0.008 0.000 0.965 23 S CB -0.539 62.663 63.200 0.004 0.000 0.798 23 S HN 2.029 nan 8.310 nan 0.000 0.488 24 G N 1.139 109.943 108.800 0.007 0.000 2.483 24 G HA2 0.432 4.289 3.960 -0.171 0.000 0.248 24 G HA3 0.432 4.289 3.960 -0.171 0.000 0.248 24 G C -0.504 174.406 174.900 0.016 0.000 1.248 24 G CA -0.443 44.662 45.100 0.009 0.000 0.838 24 G HN 0.260 nan 8.290 nan 0.000 0.566 25 T N 2.896 117.460 114.554 0.018 0.000 2.834 25 T HA 0.177 4.425 4.350 -0.171 0.000 0.298 25 T C 0.226 174.944 174.700 0.030 0.000 0.966 25 T CA 0.051 62.166 62.100 0.024 0.000 1.141 25 T CB 0.746 69.627 68.868 0.022 0.000 0.905 25 T HN 0.392 nan 8.240 nan 0.000 0.535 26 Q N 2.526 122.351 119.800 0.041 0.000 2.241 26 Q HA 0.380 4.618 4.340 -0.171 0.000 0.254 26 Q C -0.263 175.774 176.000 0.062 0.000 0.917 26 Q CA -0.234 55.600 55.803 0.051 0.000 0.919 26 Q CB 1.597 30.375 28.738 0.066 0.000 1.237 26 Q HN 0.526 nan 8.270 nan 0.000 0.434 27 T N 1.737 116.324 114.554 0.056 0.000 2.786 27 T HA 0.441 4.688 4.350 -0.171 0.000 0.283 27 T C -0.344 174.391 174.700 0.058 0.000 0.992 27 T CA -0.443 61.691 62.100 0.056 0.000 0.954 27 T CB 1.100 69.987 68.868 0.033 0.000 0.934 27 T HN 0.214 nan 8.240 nan 0.000 0.440 28 V N 4.724 124.683 119.914 0.075 0.000 2.384 28 V HA 0.431 4.449 4.120 -0.171 0.000 0.287 28 V C -0.181 175.884 176.094 -0.050 0.000 1.020 28 V CA -0.947 61.390 62.300 0.061 0.000 0.850 28 V CB 1.334 33.257 31.823 0.167 0.000 0.987 28 V HN 0.819 nan 8.190 nan 0.000 0.436 29 N N 2.882 121.555 118.700 -0.044 0.000 2.372 29 N HA 0.640 5.277 4.740 -0.171 0.000 0.291 29 N C -1.069 174.402 175.510 -0.064 0.000 1.024 29 N CA -0.481 52.516 53.050 -0.088 0.000 0.873 29 N CB 2.359 40.818 38.487 -0.048 0.000 1.206 29 N HN 0.444 nan 8.380 nan 0.000 0.486 30 V N 3.334 123.183 119.914 -0.109 0.000 2.357 30 V HA 0.390 4.408 4.120 -0.171 0.000 0.284 30 V C -0.255 175.837 176.094 -0.003 0.000 1.018 30 V CA -0.713 61.574 62.300 -0.021 0.000 0.841 30 V CB 0.874 32.688 31.823 -0.016 0.000 0.991 30 V HN 0.496 nan 8.190 nan 0.000 0.437 31 L N 5.268 126.509 121.223 0.030 0.000 2.309 31 L HA 0.687 4.925 4.340 -0.171 0.000 0.282 31 L C -0.533 176.369 176.870 0.053 0.000 1.036 31 L CA -0.711 54.143 54.840 0.023 0.000 0.806 31 L CB 1.924 43.987 42.059 0.007 0.000 1.220 31 L HN 0.346 nan 8.230 nan 0.000 0.429 32 V N 2.673 122.616 119.914 0.049 0.000 2.444 32 V HA 0.282 4.299 4.120 -0.171 0.000 0.294 32 V C 0.306 176.413 176.094 0.021 0.000 1.022 32 V CA -0.638 61.696 62.300 0.058 0.000 0.850 32 V CB 1.395 33.280 31.823 0.103 0.000 0.992 32 V HN 0.898 nan 8.190 nan 0.000 0.426 33 N N 4.791 123.494 118.700 0.005 0.000 2.716 33 N HA -0.228 4.410 4.740 -0.171 0.000 0.250 33 N C 0.697 176.203 175.510 -0.006 0.000 1.033 33 N CA 1.183 54.230 53.050 -0.005 0.000 0.727 33 N CB -0.888 37.597 38.487 -0.004 0.000 0.950 33 N HN 0.922 nan 8.380 nan 0.000 0.541 34 N N -2.236 116.460 118.700 -0.006 0.000 2.878 34 N HA -0.195 4.442 4.740 -0.171 0.000 0.247 34 N C -1.203 174.302 175.510 -0.007 0.000 1.021 34 N CA 1.384 54.429 53.050 -0.009 0.000 0.873 34 N CB -0.637 37.843 38.487 -0.012 0.000 1.128 34 N HN 0.603 nan 8.380 nan 0.000 0.571 35 E N 0.519 120.717 120.200 -0.004 0.000 2.199 35 E HA 0.319 4.567 4.350 -0.171 0.000 0.269 35 E C -0.174 176.420 176.600 -0.009 0.000 0.899 35 E CA -0.344 56.051 56.400 -0.007 0.000 0.772 35 E CB 1.250 30.945 29.700 -0.007 0.000 1.155 35 E HN -0.044 nan 8.360 nan 0.000 0.408 36 T N 1.920 116.463 114.554 -0.018 0.000 2.867 36 T HA 0.205 4.452 4.350 -0.171 0.000 0.297 36 T C 0.853 175.531 174.700 -0.036 0.000 0.989 36 T CA 0.358 62.439 62.100 -0.031 0.000 1.159 36 T CB 0.618 69.462 68.868 -0.039 0.000 0.928 36 T HN 0.557 nan 8.240 nan 0.000 0.538 37 A N 2.552 125.345 122.820 -0.045 0.000 2.211 37 A HA 0.746 4.964 4.320 -0.171 0.000 0.208 37 A C 0.904 178.430 177.584 -0.097 0.000 1.250 37 A CA 0.348 52.355 52.037 -0.050 0.000 0.935 37 A CB 0.509 19.499 19.000 -0.017 0.000 0.982 37 A HN 0.974 nan 8.150 nan 0.000 0.490 38 A N -1.252 121.470 122.820 -0.164 0.000 2.604 38 A HA 0.673 4.890 4.320 -0.171 0.000 0.295 38 A C -0.855 176.479 177.584 -0.416 0.000 1.067 38 A CA -0.250 51.606 52.037 -0.302 0.000 0.683 38 A CB 0.927 19.674 19.000 -0.423 0.000 1.281 38 A HN 0.154 nan 8.150 nan 0.000 0.407 39 T N 1.554 115.844 114.554 -0.441 0.000 2.991 39 T HA 0.663 4.910 4.350 -0.171 0.000 0.303 39 T C -1.472 173.075 174.700 -0.256 0.000 1.015 39 T CA -0.074 61.820 62.100 -0.342 0.000 1.007 39 T CB 0.463 69.255 68.868 -0.127 0.000 1.034 39 T HN 0.389 nan 8.240 nan 0.000 0.446 40 F N 1.353 121.306 119.950 0.005 0.000 2.532 40 F HA 0.805 5.209 4.527 -0.205 0.000 0.321 40 F C 0.522 176.323 175.800 0.001 0.000 1.089 40 F CA -1.240 56.757 58.000 -0.005 0.000 0.926 40 F CB 2.174 41.166 39.000 -0.014 0.000 1.168 40 F HN 0.466 nan 8.300 nan 0.000 0.459 41 S N 0.937 116.754 115.700 0.194 0.000 2.572 41 S HA 0.898 5.266 4.470 -0.171 0.000 0.274 41 S C -0.672 173.972 174.600 0.073 0.000 1.150 41 S CA -0.058 58.207 58.200 0.108 0.000 0.944 41 S CB 1.425 64.668 63.200 0.071 0.000 1.071 41 S HN 1.257 nan 8.310 nan 0.000 0.479 42 G N 2.187 111.021 108.800 0.057 0.000 2.506 42 G HA2 0.508 4.366 3.960 -0.171 0.000 0.292 42 G HA3 0.508 4.366 3.960 -0.171 0.000 0.292 42 G C -2.336 172.586 174.900 0.035 0.000 1.425 42 G CA -0.400 44.722 45.100 0.036 0.000 0.788 42 G HN 0.640 nan 8.290 nan 0.000 0.490 43 Q N 0.024 119.840 119.800 0.027 0.000 2.285 43 Q HA 0.687 4.924 4.340 -0.171 0.000 0.269 43 Q C -1.478 174.538 176.000 0.027 0.000 1.030 43 Q CA -0.622 55.197 55.803 0.027 0.000 0.788 43 Q CB 1.931 30.682 28.738 0.022 0.000 1.266 43 Q HN 0.934 nan 8.270 nan 0.000 0.438 44 S N 1.342 117.062 115.700 0.033 0.000 2.537 44 S HA 0.455 4.823 4.470 -0.171 0.000 0.271 44 S C -0.208 174.413 174.600 0.035 0.000 1.148 44 S CA 0.041 58.261 58.200 0.034 0.000 0.868 44 S CB 1.231 64.457 63.200 0.044 0.000 1.115 44 S HN 0.631 nan 8.310 nan 0.000 0.461 45 T N 0.638 115.209 114.554 0.028 0.000 3.176 45 T HA 0.373 4.620 4.350 -0.171 0.000 0.263 45 T C 0.148 174.864 174.700 0.026 0.000 1.021 45 T CA -0.329 61.786 62.100 0.025 0.000 0.905 45 T CB -0.360 68.518 68.868 0.016 0.000 1.057 45 T HN 0.448 nan 8.240 nan 0.000 0.558 46 N N 1.981 120.701 118.700 0.034 0.000 2.365 46 N HA 0.199 4.836 4.740 -0.171 0.000 0.257 46 N C 0.031 175.571 175.510 0.050 0.000 1.287 46 N CA -0.179 52.890 53.050 0.032 0.000 0.882 46 N CB 0.475 38.978 38.487 0.026 0.000 1.250 46 N HN 0.321 nan 8.380 nan 0.000 0.507 47 N N 0.413 119.155 118.700 0.071 0.000 2.776 47 N HA -0.192 4.445 4.740 -0.171 0.000 0.250 47 N C -0.373 175.266 175.510 0.214 0.000 1.112 47 N CA 0.701 53.825 53.050 0.124 0.000 0.733 47 N CB -1.044 37.467 38.487 0.040 0.000 1.097 47 N HN 0.433 nan 8.380 nan 0.000 0.558 48 A N -0.468 122.434 122.820 0.137 0.000 2.498 48 A HA 0.373 4.591 4.320 -0.171 0.000 0.239 48 A C 0.683 178.319 177.584 0.085 0.000 1.068 48 A CA 0.054 52.152 52.037 0.101 0.000 0.766 48 A CB 0.532 19.557 19.000 0.043 0.000 1.003 48 A HN 0.270 nan 8.150 nan 0.000 0.497 49 V N 3.939 123.844 119.914 -0.014 0.000 2.485 49 V HA 0.018 4.035 4.120 -0.171 0.000 0.287 49 V C 1.345 177.309 176.094 -0.217 0.000 1.022 49 V CA 1.074 63.216 62.300 -0.264 0.000 1.067 49 V CB 0.214 31.856 31.823 -0.300 0.000 0.967 49 V HN 0.787 nan 8.190 nan 0.000 0.479 50 I N 2.135 122.553 120.570 -0.252 0.000 3.968 50 I HA 0.658 4.725 4.170 -0.171 0.000 0.328 50 I C 0.772 176.684 176.117 -0.341 0.000 1.290 50 I CA 0.302 61.494 61.300 -0.180 0.000 1.163 50 I CB 0.379 38.350 38.000 -0.049 0.000 1.024 50 I HN 0.618 nan 8.210 nan 0.000 0.413 51 G N -0.018 108.363 108.800 -0.697 0.000 2.442 51 G HA2 0.460 4.318 3.960 -0.171 0.000 0.296 51 G HA3 0.460 4.318 3.960 -0.171 0.000 0.296 51 G C -1.519 172.580 174.900 -1.336 0.000 1.564 51 G CA -0.217 44.107 45.100 -1.293 0.000 0.828 51 G HN 0.006 nan 8.290 nan 0.000 0.571 52 T N -0.602 113.403 114.554 -0.915 0.000 2.923 52 T HA 0.762 5.010 4.350 -0.171 0.000 0.311 52 T C -1.082 173.541 174.700 -0.128 0.000 1.183 52 T CA -0.345 61.488 62.100 -0.445 0.000 1.020 52 T CB 2.021 70.722 68.868 -0.277 0.000 1.165 52 T HN 0.866 nan 8.240 nan 0.000 0.482 53 Q N 1.776 121.612 119.800 0.059 0.000 2.633 53 Q HA 0.652 4.889 4.340 -0.171 0.000 0.289 53 Q C -2.062 173.929 176.000 -0.015 0.000 0.940 53 Q CA -0.789 55.065 55.803 0.085 0.000 0.785 53 Q CB 2.240 31.116 28.738 0.230 0.000 1.467 53 Q HN 0.541 nan 8.270 nan 0.000 0.401 54 V N 3.187 123.051 119.914 -0.083 0.000 2.417 54 V HA 0.568 4.585 4.120 -0.171 0.000 0.291 54 V C -0.471 175.448 176.094 -0.293 0.000 1.024 54 V CA -0.454 61.734 62.300 -0.188 0.000 0.861 54 V CB 1.317 33.073 31.823 -0.112 0.000 0.985 54 V HN 0.626 nan 8.190 nan 0.000 0.436 55 L N 3.474 124.330 121.223 -0.612 0.000 2.279 55 L HA 0.655 4.892 4.340 -0.171 0.000 0.262 55 L C -0.255 176.290 176.870 -0.542 0.000 1.019 55 L CA -0.756 53.717 54.840 -0.612 0.000 0.823 55 L CB 2.184 43.762 42.059 -0.801 0.000 1.358 55 L HN 0.536 nan 8.230 nan 0.000 0.432 56 N N -0.338 118.240 118.700 -0.203 0.000 2.372 56 N HA 0.122 4.760 4.740 -0.171 0.000 0.291 56 N C 0.524 176.133 175.510 0.164 0.000 1.024 56 N CA -0.122 52.923 53.050 -0.009 0.000 0.873 56 N CB 2.040 40.517 38.487 -0.016 0.000 1.206 56 N HN 0.676 nan 8.380 nan 0.000 0.486 57 S N 1.864 117.711 115.700 0.245 0.000 2.515 57 S HA 0.116 4.484 4.470 -0.171 0.000 0.231 57 S C 1.173 175.798 174.600 0.042 0.000 0.987 57 S CA 0.530 58.825 58.200 0.158 0.000 0.936 57 S CB -0.670 62.491 63.200 -0.065 0.000 0.766 57 S HN 1.012 nan 8.310 nan 0.000 0.528 58 G N 1.402 110.220 108.800 0.031 0.000 2.697 58 G HA2 -0.306 3.552 3.960 -0.171 0.000 0.240 58 G HA3 -0.306 3.552 3.960 -0.171 0.000 0.240 58 G C 0.753 175.647 174.900 -0.009 0.000 1.346 58 G CA 0.544 45.649 45.100 0.008 0.000 0.887 58 G HN 1.216 nan 8.290 nan 0.000 0.569 59 S N -0.992 114.702 115.700 -0.009 0.000 2.402 59 S HA -0.067 4.301 4.470 -0.171 0.000 0.229 59 S C 2.513 177.101 174.600 -0.020 0.000 1.021 59 S CA 2.353 60.545 58.200 -0.013 0.000 0.974 59 S CB -0.428 62.766 63.200 -0.009 0.000 0.800 59 S HN 2.233 nan 8.310 nan 0.000 0.484 60 S N 0.439 116.125 115.700 -0.023 0.000 2.486 60 S HA 0.410 4.778 4.470 -0.171 0.000 0.220 60 S C 1.832 176.403 174.600 -0.048 0.000 1.011 60 S CA 0.685 58.867 58.200 -0.029 0.000 0.921 60 S CB -0.748 62.437 63.200 -0.024 0.000 0.785 60 S HN 1.474 nan 8.310 nan 0.000 0.517 61 G N 1.530 110.292 108.800 -0.064 0.000 2.189 61 G HA2 -0.342 3.516 3.960 -0.171 0.000 0.267 61 G HA3 -0.342 3.516 3.960 -0.171 0.000 0.267 61 G C 0.002 174.821 174.900 -0.134 0.000 0.975 61 G CA 0.624 45.653 45.100 -0.119 0.000 0.644 61 G HN 0.769 nan 8.290 nan 0.000 0.537 62 K N 0.535 120.887 120.400 -0.081 0.000 2.312 62 K HA 0.521 4.739 4.320 -0.171 0.000 0.287 62 K C -0.320 176.240 176.600 -0.066 0.000 1.062 62 K CA -0.419 55.827 56.287 -0.069 0.000 0.934 62 K CB 0.770 33.244 32.500 -0.043 0.000 1.027 62 K HN 0.044 nan 8.250 nan 0.000 0.478 63 V N 4.793 124.664 119.914 -0.073 0.000 2.540 63 V HA 0.287 4.305 4.120 -0.171 0.000 0.302 63 V C -0.671 175.444 176.094 0.034 0.000 1.035 63 V CA -0.805 61.472 62.300 -0.038 0.000 0.873 63 V CB 1.550 33.246 31.823 -0.212 0.000 0.992 63 V HN 0.828 nan 8.190 nan 0.000 0.428 64 Q N 3.038 122.863 119.800 0.041 0.000 2.356 64 Q HA 0.741 4.978 4.340 -0.171 0.000 0.270 64 Q C -1.948 174.094 176.000 0.070 0.000 1.058 64 Q CA -0.514 55.300 55.803 0.018 0.000 0.802 64 Q CB 2.540 31.264 28.738 -0.023 0.000 1.303 64 Q HN 0.565 nan 8.270 nan 0.000 0.444 65 V N 3.805 123.773 119.914 0.090 0.000 2.435 65 V HA 0.412 4.429 4.120 -0.171 0.000 0.290 65 V C -0.633 175.500 176.094 0.066 0.000 1.030 65 V CA -0.507 61.861 62.300 0.114 0.000 0.881 65 V CB 1.645 33.595 31.823 0.212 0.000 0.983 65 V HN 0.818 nan 8.190 nan 0.000 0.445 66 Q N 2.973 122.803 119.800 0.050 0.000 2.394 66 Q HA 0.797 5.034 4.340 -0.171 0.000 0.273 66 Q C -1.555 174.474 176.000 0.047 0.000 1.089 66 Q CA -0.768 55.058 55.803 0.038 0.000 0.812 66 Q CB 3.102 31.849 28.738 0.016 0.000 1.353 66 Q HN 0.540 nan 8.270 nan 0.000 0.438 67 V N 1.043 120.986 119.914 0.050 0.000 2.709 67 V HA 0.631 4.649 4.120 -0.171 0.000 0.308 67 V C -0.696 175.419 176.094 0.036 0.000 1.062 67 V CA -0.543 61.789 62.300 0.053 0.000 0.901 67 V CB 2.107 33.974 31.823 0.072 0.000 1.003 67 V HN 0.772 nan 8.190 nan 0.000 0.425 68 S N 2.121 117.839 115.700 0.031 0.000 2.595 68 S HA 0.808 5.175 4.470 -0.171 0.000 0.281 68 S C -1.087 173.525 174.600 0.020 0.000 1.117 68 S CA -0.618 57.594 58.200 0.020 0.000 0.873 68 S CB 2.329 65.538 63.200 0.015 0.000 1.108 68 S HN 0.470 nan 8.310 nan 0.000 0.477 69 V N 3.395 123.316 119.914 0.012 0.000 2.482 69 V HA 0.411 4.428 4.120 -0.171 0.000 0.295 69 V C -0.522 175.577 176.094 0.008 0.000 1.026 69 V CA -0.915 61.392 62.300 0.011 0.000 0.856 69 V CB 1.271 33.098 31.823 0.005 0.000 1.001 69 V HN 0.986 nan 8.190 nan 0.000 0.424 70 N N 4.211 122.917 118.700 0.010 0.000 2.716 70 N HA -0.242 4.396 4.740 -0.171 0.000 0.250 70 N C 1.241 176.754 175.510 0.006 0.000 1.033 70 N CA 1.548 54.602 53.050 0.008 0.000 0.727 70 N CB -1.008 37.483 38.487 0.006 0.000 0.950 70 N HN 1.538 nan 8.380 nan 0.000 0.541 71 G N -0.725 108.079 108.800 0.007 0.000 2.253 71 G HA2 -0.392 3.465 3.960 -0.171 0.000 0.251 71 G HA3 -0.392 3.465 3.960 -0.171 0.000 0.251 71 G C 0.101 175.004 174.900 0.005 0.000 0.998 71 G CA 0.496 45.599 45.100 0.005 0.000 0.621 71 G HN 0.692 nan 8.290 nan 0.000 0.524 72 R N 1.954 122.457 120.500 0.004 0.000 2.248 72 R HA 0.476 4.713 4.340 -0.171 0.000 0.328 72 R C -2.326 173.976 176.300 0.005 0.000 1.067 72 R CA -1.662 54.440 56.100 0.003 0.000 0.924 72 R CB 0.720 31.020 30.300 0.000 0.000 1.013 72 R HN 0.099 nan 8.270 nan 0.000 0.454 73 P HA 0.034 nan 4.420 nan 0.000 0.271 73 P C -0.880 176.426 177.300 0.010 0.000 1.220 73 P CA 0.077 63.183 63.100 0.011 0.000 0.768 73 P CB 1.249 32.955 31.700 0.011 0.000 0.848 74 S N 1.688 117.396 115.700 0.013 0.000 2.601 74 S HA 0.135 4.503 4.470 -0.171 0.000 0.271 74 S C 0.085 174.703 174.600 0.031 0.000 1.305 74 S CA -0.266 57.937 58.200 0.006 0.000 1.022 74 S CB 0.197 63.399 63.200 0.003 0.000 0.940 74 S HN 0.465 nan 8.310 nan 0.000 0.525 75 D N 1.265 121.684 120.400 0.032 0.000 2.350 75 D HA 0.319 4.857 4.640 -0.171 0.000 0.249 75 D C -0.683 175.744 176.300 0.213 0.000 1.119 75 D CA 0.058 54.128 54.000 0.118 0.000 0.886 75 D CB 0.353 41.253 40.800 0.167 0.000 1.195 75 D HN 0.280 nan 8.370 nan 0.000 0.437 76 L N 2.962 124.305 121.223 0.199 0.000 2.330 76 L HA 0.674 4.911 4.340 -0.171 0.000 0.271 76 L C -0.500 176.471 176.870 0.168 0.000 1.013 76 L CA -1.269 53.690 54.840 0.200 0.000 0.816 76 L CB 1.911 44.037 42.059 0.111 0.000 1.287 76 L HN 0.174 nan 8.230 nan 0.000 0.435 77 V N 1.247 121.250 119.914 0.149 0.000 2.841 77 V HA 0.802 4.820 4.120 -0.171 0.000 0.310 77 V C -0.724 175.425 176.094 0.091 0.000 1.090 77 V CA -0.014 62.305 62.300 0.032 0.000 0.930 77 V CB 2.329 34.068 31.823 -0.139 0.000 1.014 77 V HN 0.979 nan 8.190 nan 0.000 0.425 78 S N 4.360 120.111 115.700 0.085 0.000 2.596 78 S HA 1.018 5.386 4.470 -0.171 0.000 0.270 78 S C -0.753 173.956 174.600 0.182 0.000 1.155 78 S CA -0.158 58.154 58.200 0.187 0.000 0.827 78 S CB 1.879 65.222 63.200 0.239 0.000 1.130 78 S HN 2.220 nan 8.310 nan 0.000 0.467 79 A N 0.507 123.492 122.820 0.275 0.000 2.601 79 A HA 0.781 4.998 4.320 -0.171 0.000 0.291 79 A C -1.691 176.051 177.584 0.262 0.000 1.075 79 A CA -0.692 51.485 52.037 0.234 0.000 0.671 79 A CB 1.502 20.569 19.000 0.111 0.000 1.277 79 A HN 0.965 nan 8.150 nan 0.000 0.417 80 Q N 0.292 120.218 119.800 0.210 0.000 2.337 80 Q HA 0.688 4.926 4.340 -0.171 0.000 0.266 80 Q C -1.298 174.741 176.000 0.065 0.000 1.023 80 Q CA -0.767 55.106 55.803 0.117 0.000 0.829 80 Q CB 1.954 30.799 28.738 0.179 0.000 1.306 80 Q HN 1.462 nan 8.270 nan 0.000 0.449 81 V N 1.496 121.433 119.914 0.038 0.000 2.709 81 V HA 0.680 4.698 4.120 -0.171 0.000 0.308 81 V C -0.768 175.347 176.094 0.035 0.000 1.062 81 V CA -0.803 61.517 62.300 0.033 0.000 0.901 81 V CB 1.699 33.527 31.823 0.008 0.000 1.003 81 V HN 0.761 nan 8.190 nan 0.000 0.425 82 I N 4.853 125.425 120.570 0.003 0.000 2.418 82 I HA 0.507 4.575 4.170 -0.171 0.000 0.287 82 I C -0.630 175.488 176.117 0.001 0.000 1.008 82 I CA -0.538 60.739 61.300 -0.039 0.000 1.104 82 I CB 1.903 39.865 38.000 -0.063 0.000 1.264 82 I HN 0.462 nan 8.210 nan 0.000 0.438 83 L N 4.784 126.018 121.223 0.018 0.000 2.322 83 L HA 0.343 4.580 4.340 -0.171 0.000 0.279 83 L C 1.141 178.008 176.870 -0.004 0.000 1.036 83 L CA -0.504 54.352 54.840 0.026 0.000 0.807 83 L CB 1.585 43.693 42.059 0.081 0.000 1.226 83 L HN 0.733 nan 8.230 nan 0.000 0.433 84 T N 2.140 116.693 114.554 -0.002 0.000 3.799 84 T HA -0.272 3.976 4.350 -0.171 0.000 0.358 84 T C 0.998 175.690 174.700 -0.014 0.000 0.759 84 T CA 1.283 63.379 62.100 -0.007 0.000 1.869 84 T CB -1.176 67.689 68.868 -0.004 0.000 1.837 84 T HN 0.900 nan 8.240 nan 0.000 0.762 85 N N -0.547 118.143 118.700 -0.017 0.000 2.713 85 N HA -0.174 4.463 4.740 -0.171 0.000 0.251 85 N C 0.508 176.001 175.510 -0.029 0.000 1.117 85 N CA 2.143 55.182 53.050 -0.017 0.000 0.770 85 N CB -0.480 38.004 38.487 -0.005 0.000 1.137 85 N HN 0.802 nan 8.380 nan 0.000 0.566 86 E N -1.706 118.461 120.200 -0.055 0.000 2.684 86 E HA 0.182 4.430 4.350 -0.171 0.000 0.204 86 E C -0.233 176.272 176.600 -0.157 0.000 0.900 86 E CA -0.143 56.214 56.400 -0.072 0.000 1.481 86 E CB 0.135 29.806 29.700 -0.048 0.000 1.468 86 E HN 0.245 nan 8.360 nan 0.000 0.778 87 L N 2.687 123.800 121.223 -0.184 0.000 2.287 87 L HA 0.421 4.659 4.340 -0.171 0.000 0.287 87 L C -1.227 175.356 176.870 -0.479 0.000 1.022 87 L CA -0.346 54.304 54.840 -0.317 0.000 0.814 87 L CB 0.925 42.868 42.059 -0.192 0.000 1.217 87 L HN -0.178 nan 8.230 nan 0.000 0.420 88 N N 4.767 122.946 118.700 -0.868 0.000 2.362 88 N HA 0.631 5.268 4.740 -0.171 0.000 0.298 88 N C -1.599 173.221 175.510 -1.150 0.000 1.048 88 N CA -0.051 52.332 53.050 -1.112 0.000 0.858 88 N CB 1.239 38.392 38.487 -2.223 0.000 1.218 88 N HN 0.351 nan 8.380 nan 0.000 0.488 89 F N 0.758 120.397 119.950 -0.519 0.000 2.507 89 F HA 0.683 5.113 4.527 -0.162 0.000 0.325 89 F C 0.002 175.625 175.800 -0.295 0.000 1.116 89 F CA -1.076 56.739 58.000 -0.308 0.000 0.930 89 F CB 1.738 40.635 39.000 -0.172 0.000 1.146 89 F HN 0.376 nan 8.300 nan 0.000 0.447 90 A N 5.205 127.951 122.820 -0.124 0.000 2.304 90 A HA 0.856 5.074 4.320 -0.171 0.000 0.314 90 A C -1.170 176.269 177.584 -0.242 0.000 1.187 90 A CA -0.536 51.217 52.037 -0.473 0.000 0.810 90 A CB 0.537 18.806 19.000 -1.218 0.000 1.183 90 A HN 0.797 nan 8.150 nan 0.000 0.487 91 L N 2.770 123.976 121.223 -0.028 0.000 2.346 91 L HA 0.737 4.974 4.340 -0.171 0.000 0.276 91 L C -0.859 176.159 176.870 0.247 0.000 1.006 91 L CA -0.964 53.950 54.840 0.123 0.000 0.817 91 L CB 2.106 44.219 42.059 0.090 0.000 1.272 91 L HN 0.399 nan 8.230 nan 0.000 0.421 92 V N 1.260 121.320 119.914 0.244 0.000 2.638 92 V HA 0.755 4.772 4.120 -0.171 0.000 0.306 92 V C 0.216 176.435 176.094 0.208 0.000 1.052 92 V CA -0.486 61.969 62.300 0.259 0.000 0.885 92 V CB 1.824 33.825 31.823 0.296 0.000 0.999 92 V HN 0.879 nan 8.190 nan 0.000 0.424 93 G N 2.237 111.157 108.800 0.200 0.000 2.568 93 G HA2 0.845 4.703 3.960 -0.171 0.000 0.313 93 G HA3 0.845 4.703 3.960 -0.171 0.000 0.313 93 G C -0.628 174.431 174.900 0.264 0.000 1.227 93 G CA -0.315 44.916 45.100 0.219 0.000 0.979 93 G HN 1.068 nan 8.290 nan 0.000 0.486 94 S N -0.912 114.921 115.700 0.222 0.000 2.550 94 S HA 0.653 5.020 4.470 -0.171 0.000 0.270 94 S C -1.520 173.011 174.600 -0.116 0.000 1.145 94 S CA -0.873 57.404 58.200 0.128 0.000 0.852 94 S CB 2.516 65.771 63.200 0.092 0.000 1.119 94 S HN 0.675 nan 8.310 nan 0.000 0.465 95 E N 0.818 120.813 120.200 -0.341 0.000 2.218 95 E HA 0.468 4.715 4.350 -0.171 0.000 0.263 95 E C -0.643 175.805 176.600 -0.252 0.000 0.879 95 E CA -0.561 55.514 56.400 -0.542 0.000 0.762 95 E CB 1.446 30.387 29.700 -1.264 0.000 1.166 95 E HN 0.701 nan 8.360 nan 0.000 0.415 96 D N 2.503 122.804 120.400 -0.165 0.000 2.369 96 D HA 0.245 4.782 4.640 -0.171 0.000 0.211 96 D C 0.687 176.943 176.300 -0.075 0.000 1.077 96 D CA 0.293 54.241 54.000 -0.087 0.000 0.842 96 D CB 0.533 41.304 40.800 -0.048 0.000 0.947 96 D HN 0.409 nan 8.370 nan 0.000 0.509 97 G N -0.354 108.387 108.800 -0.100 0.000 3.111 97 G HA2 0.351 4.208 3.960 -0.171 0.000 0.158 97 G HA3 0.351 4.208 3.960 -0.171 0.000 0.158 97 G C 0.419 175.281 174.900 -0.064 0.000 1.161 97 G CA 0.160 45.221 45.100 -0.064 0.000 1.025 97 G HN 0.151 nan 8.290 nan 0.000 0.619 98 T N -1.890 112.637 114.554 -0.045 0.000 2.975 98 T HA 0.136 4.383 4.350 -0.171 0.000 0.261 98 T C 1.225 175.917 174.700 -0.013 0.000 0.984 98 T CA 1.237 63.324 62.100 -0.023 0.000 0.911 98 T CB 0.428 69.290 68.868 -0.009 0.000 1.127 98 T HN 0.394 nan 8.240 nan 0.000 0.514 99 D N 1.706 122.092 120.400 -0.023 0.000 2.347 99 D HA -0.025 4.513 4.640 -0.171 0.000 0.215 99 D C 0.402 176.714 176.300 0.019 0.000 0.976 99 D CA 0.078 54.076 54.000 -0.002 0.000 0.884 99 D CB -0.801 39.996 40.800 -0.004 0.000 0.915 99 D HN 0.236 nan 8.370 nan 0.000 0.526 100 N N 1.326 120.023 118.700 -0.005 0.000 2.708 100 N HA -0.173 4.464 4.740 -0.171 0.000 0.249 100 N C 0.110 175.738 175.510 0.196 0.000 1.097 100 N CA 1.207 54.319 53.050 0.103 0.000 0.710 100 N CB -1.517 37.109 38.487 0.231 0.000 1.032 100 N HN 0.630 nan 8.380 nan 0.000 0.551 101 D N -1.357 119.084 120.400 0.068 0.000 2.269 101 D HA -0.146 4.392 4.640 -0.171 0.000 0.208 101 D C 0.720 177.128 176.300 0.180 0.000 0.963 101 D CA 0.471 54.532 54.000 0.102 0.000 0.864 101 D CB -0.428 40.398 40.800 0.043 0.000 0.936 101 D HN 0.548 nan 8.370 nan 0.000 0.505 102 Y N 0.127 120.440 120.300 0.021 0.000 4.324 102 Y HA -0.294 4.153 4.550 -0.173 0.000 0.224 102 Y C 0.663 176.584 175.900 0.035 0.000 1.113 102 Y CA 0.831 58.948 58.100 0.029 0.000 1.887 102 Y CB -2.393 36.083 38.460 0.027 0.000 1.602 102 Y HN 0.367 nan 8.280 nan 0.000 0.654 103 N N -1.878 116.870 118.700 0.079 0.000 2.204 103 N HA 0.052 4.689 4.740 -0.171 0.000 0.219 103 N C 0.664 176.210 175.510 0.059 0.000 1.151 103 N CA 0.568 53.662 53.050 0.073 0.000 0.867 103 N CB 0.169 38.685 38.487 0.048 0.000 1.043 103 N HN 0.232 nan 8.380 nan 0.000 0.516 104 D N 1.078 121.494 120.400 0.027 0.000 2.117 104 D HA -0.013 4.524 4.640 -0.171 0.000 0.197 104 D C 0.238 176.575 176.300 0.061 0.000 0.987 104 D CA 1.205 55.218 54.000 0.022 0.000 0.829 104 D CB 0.106 40.893 40.800 -0.022 0.000 0.961 104 D HN 0.481 nan 8.370 nan 0.000 0.460 105 A N 0.473 123.343 122.820 0.083 0.000 2.356 105 A HA 0.549 4.767 4.320 -0.171 0.000 0.310 105 A C -0.747 176.937 177.584 0.166 0.000 1.075 105 A CA -0.539 51.577 52.037 0.131 0.000 0.746 105 A CB 2.012 21.088 19.000 0.125 0.000 1.221 105 A HN -0.074 nan 8.150 nan 0.000 0.443 106 V N 2.858 122.909 119.914 0.227 0.000 2.495 106 V HA 0.539 4.557 4.120 -0.171 0.000 0.298 106 V C -0.454 175.850 176.094 0.350 0.000 1.031 106 V CA -0.449 62.006 62.300 0.257 0.000 0.871 106 V CB 1.609 33.554 31.823 0.204 0.000 0.988 106 V HN 0.676 nan 8.190 nan 0.000 0.432 107 V N 5.368 125.459 119.914 0.296 0.000 2.540 107 V HA 0.546 4.563 4.120 -0.171 0.000 0.302 107 V C -0.405 175.862 176.094 0.288 0.000 1.035 107 V CA -0.652 61.828 62.300 0.300 0.000 0.873 107 V CB 2.102 34.088 31.823 0.271 0.000 0.992 107 V HN 0.575 nan 8.190 nan 0.000 0.428 108 V N 6.165 126.263 119.914 0.307 0.000 2.409 108 V HA 0.537 4.555 4.120 -0.171 0.000 0.291 108 V C -0.292 175.949 176.094 0.244 0.000 1.020 108 V CA -0.367 62.099 62.300 0.277 0.000 0.848 108 V CB 1.764 33.796 31.823 0.349 0.000 0.990 108 V HN 0.692 nan 8.190 nan 0.000 0.430 109 I N 6.280 126.965 120.570 0.192 0.000 2.404 109 I HA 0.526 4.594 4.170 -0.171 0.000 0.293 109 I C -0.435 175.798 176.117 0.195 0.000 0.992 109 I CA -0.358 61.080 61.300 0.229 0.000 1.149 109 I CB 1.796 39.874 38.000 0.129 0.000 1.315 109 I HN 0.774 nan 8.210 nan 0.000 0.446 110 N N 6.256 125.095 118.700 0.232 0.000 2.242 110 N HA 0.540 5.178 4.740 -0.171 0.000 0.292 110 N C -1.734 173.916 175.510 0.233 0.000 1.125 110 N CA -0.694 52.359 53.050 0.005 0.000 0.783 110 N CB 2.481 40.860 38.487 -0.180 0.000 1.558 110 N HN 0.737 nan 8.380 nan 0.000 0.472 111 W N -0.267 120.938 121.300 -0.158 0.000 3.066 111 W HA 0.656 5.205 4.660 -0.185 0.000 0.330 111 W C -3.152 173.292 176.519 -0.125 0.000 1.253 111 W CA -1.476 55.825 57.345 -0.074 0.000 1.187 111 W CB 0.321 29.782 29.460 0.002 0.000 1.434 111 W HN 0.311 nan 8.180 nan 0.000 0.572 112 P HA 0.325 nan 4.420 nan 0.000 0.276 112 P C -0.583 176.778 177.300 0.103 0.000 1.261 112 P CA -0.057 63.178 63.100 0.225 0.000 0.800 112 P CB 1.612 33.413 31.700 0.168 0.000 1.066 113 L N -0.685 120.604 121.223 0.110 0.000 2.397 113 L HA 0.744 4.982 4.340 -0.171 0.000 0.266 113 L C 1.085 177.978 176.870 0.039 0.000 1.040 113 L CA -0.368 54.508 54.840 0.060 0.000 0.800 113 L CB 0.596 42.691 42.059 0.060 0.000 1.324 113 L HN 0.766 nan 8.230 nan 0.000 0.469 114 G N 0.000 108.814 108.800 0.024 0.000 5.446 114 G HA2 0.000 3.857 3.960 -0.171 0.000 0.244 114 G HA3 0.000 3.857 3.960 -0.171 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