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 1dfb_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGRSLRL ScAASGFTFN DYAMHWVRQA PGKGLEWVSG DATA SEQUENCE ISWDSSSIGY ADSVKGRFTI SRDNAKNSLY LQMNSLRAED MALYYcVKGR DATA SEQUENCE DYYDSGGYFT VAFDIWGQGT MVTVSSASTK GPSVFPLAPS SKSTSGGTAA DATA SEQUENCE LGcLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS DATA SEQUENCE SLGTQTYIcN VNHKPSNTKV DKKVEPKSC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.643 176.600 0.072 0.000 1.382 1 E CA 0.000 56.430 56.400 0.050 0.000 0.976 1 E CB 0.000 29.727 29.700 0.046 0.000 0.812 2 V N 1.919 121.888 119.914 0.090 0.000 2.857 2 V HA 0.346 4.464 4.120 -0.002 0.000 0.267 2 V C -2.021 174.160 176.094 0.144 0.000 1.193 2 V CA -0.229 62.161 62.300 0.150 0.000 0.933 2 V CB 1.355 33.258 31.823 0.133 0.000 1.073 2 V HN 0.596 nan 8.190 nan 0.000 0.479 3 Q N 4.830 124.728 119.800 0.162 0.000 2.394 3 Q HA 0.721 5.060 4.340 -0.002 0.000 0.273 3 Q C -1.576 174.518 176.000 0.157 0.000 1.089 3 Q CA -0.926 54.956 55.803 0.131 0.000 0.812 3 Q CB 2.590 31.382 28.738 0.091 0.000 1.353 3 Q HN 0.830 nan 8.270 nan 0.000 0.438 4 L N 2.896 124.198 121.223 0.132 0.000 2.345 4 L HA 0.569 4.908 4.340 -0.002 0.000 0.274 4 L C -0.651 176.273 176.870 0.091 0.000 0.999 4 L CA -0.866 54.043 54.840 0.114 0.000 0.849 4 L CB 1.624 43.735 42.059 0.086 0.000 1.220 4 L HN 0.282 nan 8.230 nan 0.000 0.422 5 V N 3.741 123.700 119.914 0.074 0.000 2.555 5 V HA 0.651 4.770 4.120 -0.002 0.000 0.302 5 V C -0.505 175.640 176.094 0.086 0.000 1.038 5 V CA -0.166 62.184 62.300 0.083 0.000 0.887 5 V CB 2.017 33.882 31.823 0.069 0.000 0.991 5 V HN 0.802 nan 8.190 nan 0.000 0.434 6 E N 4.512 124.787 120.200 0.124 0.000 2.299 6 E HA 0.803 5.152 4.350 -0.002 0.000 0.260 6 E C -0.701 175.986 176.600 0.144 0.000 0.944 6 E CA -0.592 55.910 56.400 0.170 0.000 0.815 6 E CB 1.993 31.867 29.700 0.290 0.000 1.252 6 E HN 1.017 nan 8.360 nan 0.000 0.418 7 S N -1.968 113.820 115.700 0.148 0.000 2.596 7 S HA 0.680 5.149 4.470 -0.002 0.000 0.270 7 S C 0.462 175.104 174.600 0.071 0.000 1.155 7 S CA 0.076 58.332 58.200 0.094 0.000 0.827 7 S CB 1.339 64.585 63.200 0.076 0.000 1.130 7 S HN 1.281 nan 8.310 nan 0.000 0.467 8 G N 0.153 108.969 108.800 0.026 0.000 2.352 8 G HA2 0.043 4.002 3.960 -0.002 0.000 0.204 8 G HA3 0.043 4.002 3.960 -0.002 0.000 0.204 8 G C 0.844 175.714 174.900 -0.050 0.000 1.004 8 G CA 0.179 45.268 45.100 -0.018 0.000 0.648 8 G HN 1.683 nan 8.290 nan 0.000 0.491 9 G N 0.130 108.911 108.800 -0.033 0.000 2.732 9 G HA2 0.662 4.620 3.960 -0.002 0.000 0.244 9 G HA3 0.662 4.620 3.960 -0.002 0.000 0.244 9 G C 0.685 175.576 174.900 -0.015 0.000 1.226 9 G CA 1.329 46.407 45.100 -0.036 0.000 0.860 9 G HN 1.913 nan 8.290 nan 0.000 0.583 10 G N -1.243 107.555 108.800 -0.004 0.000 2.369 10 G HA2 0.453 4.412 3.960 -0.002 0.000 0.293 10 G HA3 0.453 4.412 3.960 -0.002 0.000 0.293 10 G C -1.210 173.713 174.900 0.037 0.000 1.301 10 G CA -0.351 44.758 45.100 0.016 0.000 0.913 10 G HN 1.387 nan 8.290 nan 0.000 0.540 11 L N 0.264 121.527 121.223 0.067 0.000 2.426 11 L HA 0.821 5.160 4.340 -0.002 0.000 0.271 11 L C 0.250 177.160 176.870 0.066 0.000 1.169 11 L CA -0.261 54.646 54.840 0.112 0.000 0.836 11 L CB 1.283 43.449 42.059 0.179 0.000 1.112 11 L HN 1.608 nan 8.230 nan 0.000 0.465 12 V N 4.876 124.829 119.914 0.065 0.000 3.000 12 V HA 0.389 4.507 4.120 -0.002 0.000 0.300 12 V C -0.723 175.385 176.094 0.022 0.000 1.251 12 V CA -0.640 61.675 62.300 0.026 0.000 0.972 12 V CB 2.243 34.064 31.823 -0.003 0.000 1.065 12 V HN 0.962 nan 8.190 nan 0.000 0.431 13 Q N 5.100 124.900 119.800 0.001 0.000 2.354 13 Q HA 0.384 4.723 4.340 -0.002 0.000 0.244 13 Q C -2.348 173.649 176.000 -0.004 0.000 0.969 13 Q CA -1.400 54.395 55.803 -0.013 0.000 0.885 13 Q CB 0.955 29.680 28.738 -0.022 0.000 1.241 13 Q HN 0.586 nan 8.270 nan 0.000 0.461 14 P HA -0.112 nan 4.420 nan 0.000 0.270 14 P C 0.522 177.823 177.300 0.002 0.000 1.221 14 P CA 0.913 64.016 63.100 0.005 0.000 0.788 14 P CB 0.287 31.986 31.700 -0.002 0.000 0.904 15 G N -0.634 108.171 108.800 0.009 0.000 2.353 15 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.258 15 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.258 15 G C 0.607 175.506 174.900 -0.001 0.000 1.013 15 G CA 0.217 45.319 45.100 0.004 0.000 0.622 15 G HN 0.550 nan 8.290 nan 0.000 0.535 16 R N 0.186 120.682 120.500 -0.007 0.000 2.523 16 R HA 0.741 5.080 4.340 -0.002 0.000 0.223 16 R C -0.121 176.161 176.300 -0.031 0.000 1.280 16 R CA 0.186 56.275 56.100 -0.019 0.000 1.047 16 R CB 0.340 30.627 30.300 -0.022 0.000 1.650 16 R HN 0.296 nan 8.270 nan 0.000 0.545 17 S N -0.179 115.489 115.700 -0.054 0.000 2.569 17 S HA 0.587 5.056 4.470 -0.002 0.000 0.280 17 S C -1.292 173.234 174.600 -0.123 0.000 1.111 17 S CA -0.709 57.436 58.200 -0.091 0.000 0.887 17 S CB 1.901 65.050 63.200 -0.085 0.000 1.095 17 S HN 0.218 nan 8.310 nan 0.000 0.476 18 L N 1.754 122.860 121.223 -0.194 0.000 2.371 18 L HA 0.646 4.985 4.340 -0.002 0.000 0.262 18 L C -0.423 176.295 176.870 -0.253 0.000 1.006 18 L CA -0.509 54.207 54.840 -0.208 0.000 0.818 18 L CB 1.923 43.836 42.059 -0.243 0.000 1.354 18 L HN 0.734 nan 8.230 nan 0.000 0.415 19 R N 2.596 122.974 120.500 -0.203 0.000 2.637 19 R HA 0.700 5.039 4.340 -0.002 0.000 0.291 19 R C -2.000 174.195 176.300 -0.175 0.000 0.963 19 R CA -0.706 55.274 56.100 -0.200 0.000 0.901 19 R CB 1.725 31.940 30.300 -0.142 0.000 1.160 19 R HN 0.523 nan 8.270 nan 0.000 0.457 20 L N 1.973 123.081 121.223 -0.192 0.000 2.341 20 L HA 0.469 4.808 4.340 -0.002 0.000 0.278 20 L C -0.931 176.019 176.870 0.134 0.000 1.005 20 L CA -0.042 54.700 54.840 -0.163 0.000 0.818 20 L CB 2.197 43.930 42.059 -0.544 0.000 1.259 20 L HN 0.626 nan 8.230 nan 0.000 0.418 21 S N 2.427 118.276 115.700 0.249 0.000 2.537 21 S HA 0.694 5.163 4.470 -0.002 0.000 0.301 21 S C -1.290 173.511 174.600 0.334 0.000 1.092 21 S CA -0.518 57.891 58.200 0.348 0.000 1.048 21 S CB 1.516 64.878 63.200 0.270 0.000 1.053 21 S HN 0.766 nan 8.310 nan 0.000 0.501 22 c N 2.772 121.477 118.600 0.175 0.000 2.535 22 c HA 0.875 5.444 4.570 -0.002 0.000 0.319 22 c C -0.698 173.349 174.090 -0.071 0.000 1.171 22 c CA -0.328 56.022 56.329 0.036 0.000 1.394 22 c CB -0.125 42.267 42.510 -0.196 0.000 1.990 22 c HN 0.948 nan 8.230 nan 0.000 0.466 23 A N 4.322 127.111 122.820 -0.052 0.000 2.335 23 A HA 0.879 5.197 4.320 -0.002 0.000 0.304 23 A C -0.184 177.357 177.584 -0.071 0.000 1.118 23 A CA 0.118 52.083 52.037 -0.120 0.000 0.757 23 A CB 1.022 19.967 19.000 -0.091 0.000 1.188 23 A HN 1.857 nan 8.150 nan 0.000 0.460 24 A N 1.831 124.580 122.820 -0.119 0.000 2.269 24 A HA 0.953 5.272 4.320 -0.002 0.000 0.319 24 A C 0.330 177.853 177.584 -0.103 0.000 1.110 24 A CA 0.157 52.213 52.037 0.032 0.000 0.847 24 A CB 0.746 19.931 19.000 0.309 0.000 1.161 24 A HN 2.300 nan 8.150 nan 0.000 0.497 25 S N -1.574 114.115 115.700 -0.018 0.000 2.567 25 S HA 0.618 5.086 4.470 -0.002 0.000 0.270 25 S C 0.057 174.693 174.600 0.060 0.000 1.152 25 S CA 0.219 58.369 58.200 -0.083 0.000 0.835 25 S CB 0.837 64.015 63.200 -0.037 0.000 1.115 25 S HN 2.672 nan 8.310 nan 0.000 0.459 26 G N 0.551 109.362 108.800 0.020 0.000 2.165 26 G HA2 0.097 4.056 3.960 -0.002 0.000 0.226 26 G HA3 0.097 4.056 3.960 -0.002 0.000 0.226 26 G C -0.328 174.738 174.900 0.277 0.000 1.035 26 G CA 0.407 45.584 45.100 0.127 0.000 0.744 26 G HN 2.110 nan 8.290 nan 0.000 0.501 27 F N -3.114 116.882 119.950 0.077 0.000 2.770 27 F HA 0.705 5.231 4.527 -0.002 0.000 0.313 27 F C -0.324 175.586 175.800 0.184 0.000 1.154 27 F CA -1.005 57.053 58.000 0.095 0.000 0.923 27 F CB 0.557 39.564 39.000 0.012 0.000 1.301 27 F HN 0.018 nan 8.300 nan 0.000 0.449 28 T N 3.386 118.195 114.554 0.426 0.000 2.863 28 T HA 0.139 4.488 4.350 -0.002 0.000 0.299 28 T C 0.688 175.626 174.700 0.396 0.000 0.973 28 T CA -0.028 62.224 62.100 0.255 0.000 0.994 28 T CB -0.310 68.665 68.868 0.179 0.000 0.961 28 T HN 0.591 nan 8.240 nan 0.000 0.552 29 F N 4.395 124.302 119.950 -0.071 0.000 2.085 29 F HA -0.297 4.228 4.527 -0.002 0.000 0.299 29 F C 2.437 178.377 175.800 0.233 0.000 1.096 29 F CA 1.998 59.985 58.000 -0.021 0.000 1.227 29 F CB -0.231 38.640 39.000 -0.215 0.000 0.983 29 F HN 0.674 nan 8.300 nan 0.000 0.482 30 N N 0.161 119.003 118.700 0.237 0.000 2.089 30 N HA -0.288 4.451 4.740 -0.002 0.000 0.198 30 N C 1.352 176.906 175.510 0.074 0.000 1.017 30 N CA 2.170 55.324 53.050 0.173 0.000 0.880 30 N CB -0.553 38.001 38.487 0.112 0.000 1.042 30 N HN 0.405 nan 8.380 nan 0.000 0.446 31 D N -1.038 119.260 120.400 -0.169 0.000 2.347 31 D HA -0.040 4.599 4.640 -0.002 0.000 0.215 31 D C -0.230 175.723 176.300 -0.578 0.000 0.976 31 D CA 0.611 54.307 54.000 -0.507 0.000 0.884 31 D CB 0.067 40.426 40.800 -0.736 0.000 0.915 31 D HN 0.372 nan 8.370 nan 0.000 0.526 32 Y N 0.267 120.625 120.300 0.098 0.000 2.446 32 Y HA 0.500 5.049 4.550 -0.002 0.000 0.338 32 Y C 0.395 176.310 175.900 0.025 0.000 1.055 32 Y CA -1.408 56.734 58.100 0.070 0.000 1.101 32 Y CB 1.269 39.722 38.460 -0.011 0.000 1.221 32 Y HN -0.253 nan 8.280 nan 0.000 0.460 33 A N 4.384 127.341 122.820 0.228 0.000 2.409 33 A HA 0.571 4.889 4.320 -0.002 0.000 0.262 33 A C -0.284 177.342 177.584 0.070 0.000 1.113 33 A CA -0.348 51.775 52.037 0.143 0.000 0.790 33 A CB -0.004 19.141 19.000 0.242 0.000 1.046 33 A HN 0.645 nan 8.150 nan 0.000 0.496 34 M N 1.332 120.877 119.600 -0.092 0.000 2.705 34 M HA 0.539 5.017 4.480 -0.002 0.000 0.311 34 M C -0.705 175.426 176.300 -0.280 0.000 1.214 34 M CA -0.271 54.938 55.300 -0.152 0.000 0.920 34 M CB 1.615 34.099 32.600 -0.193 0.000 1.687 34 M HN 0.865 nan 8.290 nan 0.000 0.481 35 H N -1.342 117.496 119.070 -0.385 0.000 3.008 35 H HA 0.573 5.128 4.556 -0.002 0.000 0.354 35 H C -1.802 173.293 175.328 -0.388 0.000 1.252 35 H CA -0.421 55.438 56.048 -0.315 0.000 1.117 35 H CB 1.369 30.890 29.762 -0.402 0.000 1.857 35 H HN 0.603 nan 8.280 nan 0.000 0.547 36 W N 0.803 122.045 121.300 -0.098 0.000 2.739 36 W HA 0.646 5.305 4.660 -0.002 0.000 0.331 36 W C -1.125 175.378 176.519 -0.026 0.000 1.049 36 W CA -0.627 56.701 57.345 -0.028 0.000 1.234 36 W CB 1.689 31.189 29.460 0.068 0.000 1.404 36 W HN 0.239 nan 8.180 nan 0.000 0.477 37 V N 4.249 124.360 119.914 0.329 0.000 2.495 37 V HA 0.606 4.724 4.120 -0.002 0.000 0.298 37 V C -0.030 176.280 176.094 0.359 0.000 1.031 37 V CA -1.220 61.291 62.300 0.352 0.000 0.871 37 V CB 1.527 33.592 31.823 0.403 0.000 0.988 37 V HN 0.596 nan 8.190 nan 0.000 0.432 38 R N 3.311 123.874 120.500 0.104 0.000 2.828 38 R HA 0.828 5.167 4.340 -0.002 0.000 0.264 38 R C -0.835 175.476 176.300 0.018 0.000 1.022 38 R CA -0.921 55.041 56.100 -0.230 0.000 1.021 38 R CB 1.932 31.662 30.300 -0.951 0.000 1.163 38 R HN 0.627 nan 8.270 nan 0.000 0.494 39 Q N 1.151 120.924 119.800 -0.045 0.000 2.274 39 Q HA 0.479 4.818 4.340 -0.002 0.000 0.268 39 Q C -1.538 174.468 176.000 0.010 0.000 1.015 39 Q CA -0.661 55.191 55.803 0.082 0.000 0.775 39 Q CB 2.269 31.159 28.738 0.253 0.000 1.256 39 Q HN 0.849 nan 8.270 nan 0.000 0.442 40 A N 4.543 127.380 122.820 0.029 0.000 2.340 40 A HA 0.608 4.927 4.320 -0.002 0.000 0.268 40 A C -2.396 175.224 177.584 0.059 0.000 1.100 40 A CA -1.374 50.687 52.037 0.039 0.000 0.803 40 A CB 0.098 19.125 19.000 0.045 0.000 1.043 40 A HN 0.561 nan 8.150 nan 0.000 0.488 41 P HA 0.321 nan 4.420 nan 0.000 0.269 41 P C 0.825 178.169 177.300 0.074 0.000 1.252 41 P CA 1.440 64.583 63.100 0.072 0.000 0.780 41 P CB 0.632 32.381 31.700 0.083 0.000 0.829 42 G N 2.355 111.197 108.800 0.069 0.000 2.176 42 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.253 42 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.253 42 G C 0.211 175.148 174.900 0.061 0.000 0.979 42 G CA -0.067 45.072 45.100 0.065 0.000 0.641 42 G HN 0.506 nan 8.290 nan 0.000 0.530 43 K N -0.214 120.224 120.400 0.064 0.000 2.393 43 K HA 0.675 4.994 4.320 -0.002 0.000 0.241 43 K C 1.002 177.645 176.600 0.071 0.000 1.055 43 K CA -0.369 55.955 56.287 0.061 0.000 0.951 43 K CB 1.114 33.650 32.500 0.059 0.000 1.285 43 K HN 0.246 nan 8.250 nan 0.000 0.500 44 G N 0.014 108.858 108.800 0.073 0.000 2.642 44 G HA2 0.465 4.423 3.960 -0.002 0.000 0.291 44 G HA3 0.465 4.423 3.960 -0.002 0.000 0.291 44 G C -0.607 174.365 174.900 0.121 0.000 1.345 44 G CA -0.949 44.204 45.100 0.087 0.000 1.043 44 G HN 0.324 nan 8.290 nan 0.000 0.528 45 L N 0.008 121.318 121.223 0.145 0.000 2.397 45 L HA 0.445 4.784 4.340 -0.002 0.000 0.271 45 L C 0.268 177.260 176.870 0.203 0.000 1.148 45 L CA -0.028 54.942 54.840 0.217 0.000 0.825 45 L CB 0.912 43.122 42.059 0.253 0.000 1.117 45 L HN 0.454 nan 8.230 nan 0.000 0.456 46 E N 1.809 122.146 120.200 0.228 0.000 2.263 46 E HA 0.146 4.494 4.350 -0.002 0.000 0.268 46 E C -1.812 174.966 176.600 0.297 0.000 0.884 46 E CA -0.736 55.792 56.400 0.214 0.000 0.766 46 E CB 1.809 31.583 29.700 0.124 0.000 1.196 46 E HN 0.508 nan 8.360 nan 0.000 0.416 47 W N 6.217 127.617 121.300 0.168 0.000 2.345 47 W HA 0.252 4.911 4.660 -0.002 0.000 0.308 47 W C -0.223 176.413 176.519 0.195 0.000 1.273 47 W CA -0.219 57.257 57.345 0.218 0.000 1.243 47 W CB 0.795 30.393 29.460 0.231 0.000 1.260 47 W HN 0.341 nan 8.180 nan 0.000 0.509 48 V N 3.849 123.562 119.914 -0.335 0.000 2.403 48 V HA 0.109 4.227 4.120 -0.002 0.000 0.239 48 V C 0.719 176.254 176.094 -0.931 0.000 1.041 48 V CA 0.923 62.993 62.300 -0.384 0.000 1.051 48 V CB -0.445 31.368 31.823 -0.016 0.000 0.704 48 V HN 0.580 nan 8.190 nan 0.000 0.472 49 S N -2.130 112.955 115.700 -1.025 0.000 2.625 49 S HA 0.771 5.240 4.470 -0.002 0.000 0.271 49 S C -0.696 173.666 174.600 -0.397 0.000 1.161 49 S CA 0.085 57.800 58.200 -0.807 0.000 0.820 49 S CB 1.856 64.888 63.200 -0.280 0.000 1.137 49 S HN 0.756 nan 8.310 nan 0.000 0.470 50 G N 0.515 109.170 108.800 -0.240 0.000 2.646 50 G HA2 0.670 4.629 3.960 -0.002 0.000 0.291 50 G HA3 0.670 4.629 3.960 -0.002 0.000 0.291 50 G C -2.087 172.612 174.900 -0.336 0.000 1.445 50 G CA -0.442 44.368 45.100 -0.484 0.000 0.814 50 G HN 0.879 nan 8.290 nan 0.000 0.495 51 I N 0.247 120.607 120.570 -0.350 0.000 2.692 51 I HA 0.560 4.729 4.170 -0.002 0.000 0.293 51 I C -0.018 176.050 176.117 -0.081 0.000 1.200 51 I CA -0.484 60.728 61.300 -0.146 0.000 1.036 51 I CB 2.070 40.025 38.000 -0.075 0.000 1.258 51 I HN 0.525 nan 8.210 nan 0.000 0.421 52 S N 6.436 122.115 115.700 -0.034 0.000 2.589 52 S HA 0.038 4.507 4.470 -0.002 0.000 0.265 52 S C 1.119 175.736 174.600 0.028 0.000 1.342 52 S CA -0.018 58.195 58.200 0.023 0.000 1.005 52 S CB 0.398 63.578 63.200 -0.032 0.000 0.909 52 S HN 0.898 nan 8.310 nan 0.000 0.555 53 W N 2.299 123.615 121.300 0.027 0.000 2.296 53 W HA -0.223 4.435 4.660 -0.002 0.000 0.296 53 W C -0.040 176.487 176.519 0.013 0.000 1.220 53 W CA 1.819 59.163 57.345 -0.001 0.000 1.223 53 W CB -0.775 28.685 29.460 0.000 0.000 1.139 53 W HN 0.738 nan 8.180 nan 0.000 0.534 54 D N -1.282 118.827 120.400 -0.485 0.000 2.571 54 D HA 0.140 4.778 4.640 -0.002 0.000 0.239 54 D C 0.695 176.789 176.300 -0.343 0.000 1.267 54 D CA 0.209 53.859 54.000 -0.584 0.000 0.823 54 D CB -0.075 39.891 40.800 -1.391 0.000 1.056 54 D HN 0.006 nan 8.370 nan 0.000 0.494 55 S N -0.918 114.665 115.700 -0.195 0.000 3.143 55 S HA -0.314 4.155 4.470 -0.002 0.000 0.291 55 S C 1.583 176.109 174.600 -0.123 0.000 1.294 55 S CA 1.225 59.360 58.200 -0.109 0.000 1.115 55 S CB -2.266 60.906 63.200 -0.046 0.000 1.318 55 S HN 0.654 nan 8.310 nan 0.000 0.685 56 S N -0.526 115.057 115.700 -0.196 0.000 2.442 56 S HA 0.161 4.630 4.470 -0.002 0.000 0.236 56 S C 0.617 175.181 174.600 -0.061 0.000 1.007 56 S CA 0.662 58.784 58.200 -0.131 0.000 0.965 56 S CB 0.050 63.141 63.200 -0.181 0.000 0.773 56 S HN 0.488 nan 8.310 nan 0.000 0.504 57 S N 0.565 116.239 115.700 -0.042 0.000 2.500 57 S HA 0.764 5.232 4.470 -0.002 0.000 0.301 57 S C -0.855 173.744 174.600 -0.002 0.000 1.092 57 S CA -0.711 57.489 58.200 -0.001 0.000 1.030 57 S CB 1.501 64.713 63.200 0.019 0.000 1.031 57 S HN 0.355 nan 8.310 nan 0.000 0.483 58 I N 1.549 122.126 120.570 0.011 0.000 2.686 58 I HA 0.732 4.901 4.170 -0.002 0.000 0.295 58 I C 0.191 176.293 176.117 -0.024 0.000 1.114 58 I CA -0.249 61.031 61.300 -0.033 0.000 1.038 58 I CB 2.490 40.481 38.000 -0.015 0.000 1.238 58 I HN 0.763 nan 8.210 nan 0.000 0.420 59 G N 3.487 112.209 108.800 -0.131 0.000 2.672 59 G HA2 0.754 4.713 3.960 -0.002 0.000 0.292 59 G HA3 0.754 4.713 3.960 -0.002 0.000 0.292 59 G C -2.205 172.424 174.900 -0.452 0.000 1.375 59 G CA -0.391 44.704 45.100 -0.008 0.000 0.890 59 G HN 0.350 nan 8.290 nan 0.000 0.476 60 Y N -0.425 119.963 120.300 0.146 0.000 2.513 60 Y HA 0.611 5.160 4.550 -0.002 0.000 0.340 60 Y C 0.545 176.500 175.900 0.092 0.000 1.055 60 Y CA -0.734 57.346 58.100 -0.033 0.000 1.020 60 Y CB 2.230 40.684 38.460 -0.010 0.000 1.301 60 Y HN 0.862 nan 8.280 nan 0.000 0.453 61 A N 1.192 124.061 122.820 0.081 0.000 2.540 61 A HA 0.010 4.329 4.320 -0.002 0.000 0.239 61 A C 0.902 178.585 177.584 0.165 0.000 1.061 61 A CA 0.385 52.537 52.037 0.192 0.000 0.758 61 A CB -0.037 18.996 19.000 0.054 0.000 0.991 61 A HN 1.016 nan 8.150 nan 0.000 0.502 62 D N 1.086 121.589 120.400 0.171 0.000 2.263 62 D HA -0.132 4.506 4.640 -0.002 0.000 0.208 62 D C 1.843 178.169 176.300 0.043 0.000 0.971 62 D CA 1.814 55.880 54.000 0.111 0.000 0.867 62 D CB 0.107 40.967 40.800 0.099 0.000 0.929 62 D HN 0.614 nan 8.370 nan 0.000 0.492 63 S N -1.223 114.486 115.700 0.016 0.000 2.671 63 S HA 0.077 4.545 4.470 -0.002 0.000 0.220 63 S C 1.036 175.561 174.600 -0.125 0.000 0.951 63 S CA -0.329 57.847 58.200 -0.040 0.000 0.932 63 S CB 1.089 64.268 63.200 -0.035 0.000 0.777 63 S HN 0.104 nan 8.310 nan 0.000 0.508 64 V N 0.351 120.184 119.914 -0.134 0.000 3.392 64 V HA 0.263 4.382 4.120 -0.002 0.000 0.294 64 V C -0.252 175.705 176.094 -0.227 0.000 1.561 64 V CA -0.389 61.736 62.300 -0.292 0.000 1.056 64 V CB 0.249 31.812 31.823 -0.435 0.000 0.882 64 V HN 0.340 nan 8.190 nan 0.000 0.440 65 K N 0.615 120.923 120.400 -0.153 0.000 2.326 65 K HA 0.459 4.778 4.320 -0.002 0.000 0.275 65 K C 1.164 177.641 176.600 -0.205 0.000 1.018 65 K CA 0.676 56.809 56.287 -0.258 0.000 0.962 65 K CB 0.804 33.226 32.500 -0.130 0.000 0.953 65 K HN 0.382 nan 8.250 nan 0.000 0.475 66 G N 2.149 110.798 108.800 -0.252 0.000 2.194 66 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.236 66 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.236 66 G C 0.713 175.563 174.900 -0.083 0.000 0.987 66 G CA 0.191 45.207 45.100 -0.140 0.000 0.635 66 G HN 0.688 nan 8.290 nan 0.000 0.520 67 R N -1.532 118.935 120.500 -0.055 0.000 2.573 67 R HA 0.389 4.727 4.340 -0.002 0.000 0.224 67 R C 0.002 176.494 176.300 0.320 0.000 0.904 67 R CA -0.105 56.062 56.100 0.112 0.000 0.995 67 R CB 0.542 30.924 30.300 0.137 0.000 1.430 67 R HN 0.236 nan 8.270 nan 0.000 0.631 68 F N 2.843 122.716 119.950 -0.129 0.000 2.421 68 F HA 0.388 4.914 4.527 -0.002 0.000 0.337 68 F C 0.480 176.268 175.800 -0.019 0.000 1.105 68 F CA -1.089 56.875 58.000 -0.061 0.000 1.049 68 F CB 1.860 40.864 39.000 0.006 0.000 1.139 68 F HN -0.127 nan 8.300 nan 0.000 0.479 69 T N 2.236 116.882 114.554 0.154 0.000 2.824 69 T HA 0.668 5.017 4.350 -0.002 0.000 0.282 69 T C -0.542 174.290 174.700 0.221 0.000 0.993 69 T CA -0.637 61.597 62.100 0.224 0.000 0.967 69 T CB 1.763 70.691 68.868 0.100 0.000 0.960 69 T HN 0.553 nan 8.240 nan 0.000 0.441 70 I N 2.773 123.514 120.570 0.286 0.000 2.488 70 I HA 0.680 4.848 4.170 -0.002 0.000 0.299 70 I C -0.399 175.828 176.117 0.184 0.000 0.984 70 I CA -0.142 61.278 61.300 0.200 0.000 1.250 70 I CB 1.324 39.388 38.000 0.106 0.000 1.389 70 I HN 1.068 nan 8.210 nan 0.000 0.488 71 S N 6.631 122.460 115.700 0.216 0.000 2.552 71 S HA 0.546 5.014 4.470 -0.002 0.000 0.272 71 S C -0.995 173.754 174.600 0.249 0.000 1.150 71 S CA -1.037 57.287 58.200 0.206 0.000 0.849 71 S CB 1.856 65.184 63.200 0.213 0.000 1.113 71 S HN 0.814 nan 8.310 nan 0.000 0.458 72 R N 0.341 120.960 120.500 0.198 0.000 2.854 72 R HA 0.601 4.939 4.340 -0.002 0.000 0.271 72 R C -1.986 174.432 176.300 0.196 0.000 0.996 72 R CA -0.446 55.763 56.100 0.181 0.000 0.961 72 R CB 1.575 31.982 30.300 0.178 0.000 1.182 72 R HN 0.829 nan 8.270 nan 0.000 0.479 73 D N 2.134 122.623 120.400 0.148 0.000 2.421 73 D HA 0.159 4.797 4.640 -0.002 0.000 0.254 73 D C -0.550 175.800 176.300 0.083 0.000 1.238 73 D CA -0.469 53.618 54.000 0.146 0.000 0.919 73 D CB 1.144 42.073 40.800 0.216 0.000 1.152 73 D HN 0.568 nan 8.370 nan 0.000 0.552 74 N N 2.001 120.792 118.700 0.151 0.000 2.309 74 N HA -0.057 4.681 4.740 -0.002 0.000 0.182 74 N C 1.738 177.272 175.510 0.041 0.000 1.018 74 N CA 1.244 54.395 53.050 0.169 0.000 0.876 74 N CB 0.149 38.781 38.487 0.241 0.000 0.972 74 N HN 0.481 nan 8.380 nan 0.000 0.434 75 A N 1.215 124.051 122.820 0.028 0.000 1.930 75 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 75 A C 1.919 179.473 177.584 -0.050 0.000 1.175 75 A CA 1.167 53.203 52.037 -0.000 0.000 0.627 75 A CB -0.172 18.837 19.000 0.016 0.000 0.815 75 A HN 0.169 nan 8.150 nan 0.000 0.443 76 K N -0.808 119.554 120.400 -0.064 0.000 2.296 76 K HA 0.001 4.320 4.320 -0.002 0.000 0.200 76 K C -0.318 176.141 176.600 -0.235 0.000 1.048 76 K CA 0.600 56.829 56.287 -0.097 0.000 0.966 76 K CB -0.178 32.304 32.500 -0.029 0.000 0.754 76 K HN 0.601 nan 8.250 nan 0.000 0.466 77 N N 1.260 119.716 118.700 -0.407 0.000 2.753 77 N HA -0.114 4.625 4.740 -0.002 0.000 0.252 77 N C -1.530 173.377 175.510 -1.005 0.000 1.071 77 N CA 0.244 52.760 53.050 -0.890 0.000 0.690 77 N CB -0.743 37.383 38.487 -0.603 0.000 0.906 77 N HN 0.136 nan 8.380 nan 0.000 0.552 78 S N 0.072 115.232 115.700 -0.901 0.000 2.541 78 S HA 0.615 5.083 4.470 -0.002 0.000 0.271 78 S C -0.340 173.891 174.600 -0.615 0.000 1.133 78 S CA -0.867 56.922 58.200 -0.684 0.000 0.876 78 S CB 2.924 65.797 63.200 -0.545 0.000 1.105 78 S HN 0.245 nan 8.310 nan 0.000 0.470 79 L N 1.747 122.721 121.223 -0.415 0.000 2.334 79 L HA 0.715 5.054 4.340 -0.002 0.000 0.270 79 L C -1.629 175.063 176.870 -0.297 0.000 1.018 79 L CA -0.767 53.958 54.840 -0.192 0.000 0.811 79 L CB 1.356 43.378 42.059 -0.062 0.000 1.271 79 L HN 0.822 nan 8.230 nan 0.000 0.443 80 Y N 1.995 122.497 120.300 0.337 0.000 2.615 80 Y HA 0.599 5.147 4.550 -0.002 0.000 0.341 80 Y C -0.937 175.123 175.900 0.266 0.000 1.089 80 Y CA -0.926 57.352 58.100 0.297 0.000 1.049 80 Y CB 1.856 40.386 38.460 0.116 0.000 1.296 80 Y HN 0.282 nan 8.280 nan 0.000 0.470 81 L N 1.983 123.262 121.223 0.093 0.000 2.439 81 L HA 0.570 4.908 4.340 -0.002 0.000 0.270 81 L C -1.300 175.391 176.870 -0.297 0.000 0.972 81 L CA -0.561 54.139 54.840 -0.233 0.000 0.836 81 L CB 1.959 43.497 42.059 -0.868 0.000 1.255 81 L HN 0.700 nan 8.230 nan 0.000 0.404 82 Q N 4.656 124.325 119.800 -0.220 0.000 2.314 82 Q HA 0.686 5.025 4.340 -0.002 0.000 0.259 82 Q C -1.449 174.310 176.000 -0.402 0.000 0.951 82 Q CA 0.026 55.678 55.803 -0.252 0.000 0.909 82 Q CB 1.343 30.003 28.738 -0.131 0.000 1.236 82 Q HN 0.697 nan 8.270 nan 0.000 0.444 83 M N 3.410 122.680 119.600 -0.551 0.000 2.364 83 M HA 0.557 5.036 4.480 -0.002 0.000 0.334 83 M C -0.736 175.363 176.300 -0.335 0.000 1.107 83 M CA -0.779 54.015 55.300 -0.844 0.000 0.988 83 M CB 1.849 33.736 32.600 -1.188 0.000 1.673 83 M HN 0.561 nan 8.290 nan 0.000 0.441 84 N N 0.029 118.673 118.700 -0.093 0.000 2.416 84 N HA 0.351 5.090 4.740 -0.002 0.000 0.276 84 N C -0.979 174.583 175.510 0.086 0.000 1.261 84 N CA -0.321 52.727 53.050 -0.003 0.000 0.790 84 N CB 2.179 40.665 38.487 -0.000 0.000 1.554 84 N HN 0.724 nan 8.380 nan 0.000 0.481 85 S N 0.162 115.885 115.700 0.039 0.000 3.550 85 S HA -0.190 4.279 4.470 -0.002 0.000 0.372 85 S C 0.113 174.753 174.600 0.068 0.000 0.966 85 S CA 0.132 58.356 58.200 0.040 0.000 1.229 85 S CB -1.513 61.707 63.200 0.034 0.000 0.917 85 S HN 0.399 nan 8.310 nan 0.000 0.496 86 L N 2.236 123.497 121.223 0.064 0.000 2.530 86 L HA 0.134 4.473 4.340 -0.002 0.000 0.273 86 L C 1.449 178.362 176.870 0.073 0.000 1.141 86 L CA 0.045 54.943 54.840 0.098 0.000 0.905 86 L CB 0.164 42.259 42.059 0.060 0.000 1.202 86 L HN 0.448 nan 8.230 nan 0.000 0.473 87 R N 3.375 123.921 120.500 0.077 0.000 2.519 87 R HA 0.531 4.870 4.340 -0.002 0.000 0.244 87 R C 0.853 177.190 176.300 0.062 0.000 1.241 87 R CA -0.304 55.826 56.100 0.051 0.000 1.120 87 R CB 0.188 30.508 30.300 0.033 0.000 1.333 87 R HN 0.499 nan 8.270 nan 0.000 0.587 88 A N 0.246 123.094 122.820 0.047 0.000 2.169 88 A HA -0.040 4.279 4.320 -0.002 0.000 0.212 88 A C 1.229 178.852 177.584 0.065 0.000 1.153 88 A CA 0.697 52.767 52.037 0.054 0.000 0.756 88 A CB -0.257 18.764 19.000 0.035 0.000 0.813 88 A HN 0.755 nan 8.150 nan 0.000 0.471 89 E N 0.613 120.848 120.200 0.058 0.000 2.478 89 E HA -0.002 4.347 4.350 -0.002 0.000 0.194 89 E C 0.146 176.795 176.600 0.081 0.000 1.045 89 E CA 0.474 56.907 56.400 0.055 0.000 0.868 89 E CB 0.119 29.838 29.700 0.030 0.000 0.885 89 E HN 0.486 nan 8.360 nan 0.000 0.505 90 D N 0.146 120.621 120.400 0.125 0.000 2.336 90 D HA 0.014 4.653 4.640 -0.002 0.000 0.228 90 D C 0.120 176.577 176.300 0.262 0.000 1.120 90 D CA 0.113 54.248 54.000 0.224 0.000 0.839 90 D CB 0.120 41.108 40.800 0.314 0.000 0.932 90 D HN 0.207 nan 8.370 nan 0.000 0.509 91 M N 1.457 121.162 119.600 0.174 0.000 2.120 91 M HA 0.422 4.901 4.480 -0.002 0.000 0.354 91 M C -0.654 175.733 176.300 0.145 0.000 1.287 91 M CA 0.085 55.489 55.300 0.174 0.000 1.103 91 M CB 0.702 33.386 32.600 0.141 0.000 1.623 91 M HN 0.034 nan 8.290 nan 0.000 0.471 92 A N 4.346 127.268 122.820 0.170 0.000 2.438 92 A HA 0.601 4.920 4.320 -0.002 0.000 0.301 92 A C -2.357 175.272 177.584 0.075 0.000 1.101 92 A CA -0.805 51.270 52.037 0.062 0.000 0.621 92 A CB 0.895 19.834 19.000 -0.102 0.000 1.350 92 A HN 0.704 nan 8.150 nan 0.000 0.496 93 L N 0.763 121.944 121.223 -0.070 0.000 2.272 93 L HA 0.727 5.066 4.340 -0.002 0.000 0.289 93 L C -1.605 175.108 176.870 -0.262 0.000 1.032 93 L CA -0.240 54.529 54.840 -0.118 0.000 0.810 93 L CB 0.520 42.442 42.059 -0.228 0.000 1.205 93 L HN 0.543 nan 8.230 nan 0.000 0.422 94 Y N 4.637 124.856 120.300 -0.135 0.000 2.323 94 Y HA 0.507 5.056 4.550 -0.002 0.000 0.331 94 Y C -0.741 175.224 175.900 0.108 0.000 1.092 94 Y CA -0.069 58.047 58.100 0.026 0.000 1.150 94 Y CB 1.106 39.618 38.460 0.087 0.000 1.200 94 Y HN 0.442 nan 8.280 nan 0.000 0.472 95 Y N 0.848 121.435 120.300 0.478 0.000 2.429 95 Y HA 0.453 5.001 4.550 -0.002 0.000 0.342 95 Y C -0.190 175.830 175.900 0.201 0.000 1.004 95 Y CA -1.218 57.094 58.100 0.354 0.000 1.075 95 Y CB 1.473 40.148 38.460 0.359 0.000 1.214 95 Y HN 0.581 nan 8.280 nan 0.000 0.455 96 c N 5.116 123.783 118.600 0.111 0.000 2.307 96 c HA 0.843 5.411 4.570 -0.002 0.000 0.340 96 c C -0.267 173.616 174.090 -0.345 0.000 1.275 96 c CA -0.444 55.640 56.329 -0.408 0.000 1.811 96 c CB -1.387 40.883 42.510 -0.400 0.000 2.372 96 c HN 0.699 nan 8.230 nan 0.000 0.531 97 V N 4.652 124.256 119.914 -0.517 0.000 2.962 97 V HA 0.665 4.783 4.120 -0.002 0.000 0.313 97 V C -0.976 174.797 176.094 -0.535 0.000 1.099 97 V CA -0.740 61.167 62.300 -0.656 0.000 0.971 97 V CB 1.859 32.974 31.823 -1.181 0.000 1.028 97 V HN 0.896 nan 8.190 nan 0.000 0.430 98 K N 2.873 123.001 120.400 -0.454 0.000 2.358 98 K HA 0.614 4.933 4.320 -0.002 0.000 0.260 98 K C 0.112 176.563 176.600 -0.248 0.000 0.956 98 K CA -0.071 56.010 56.287 -0.345 0.000 0.834 98 K CB 1.504 33.723 32.500 -0.468 0.000 1.102 98 K HN 1.261 nan 8.250 nan 0.000 0.431 99 G N 3.556 112.293 108.800 -0.104 0.000 2.378 99 G HA2 0.059 4.017 3.960 -0.002 0.000 0.255 99 G HA3 0.059 4.017 3.960 -0.002 0.000 0.255 99 G C -0.292 174.663 174.900 0.092 0.000 1.270 99 G CA -0.426 44.708 45.100 0.056 0.000 0.876 99 G HN 0.704 nan 8.290 nan 0.000 0.521 100 R N 2.255 122.818 120.500 0.105 0.000 2.870 100 R HA 0.119 4.458 4.340 -0.002 0.000 0.254 100 R C 0.313 176.718 176.300 0.174 0.000 1.392 100 R CA -0.379 55.807 56.100 0.143 0.000 1.322 100 R CB 0.156 30.520 30.300 0.107 0.000 1.205 100 R HN 0.617 nan 8.270 nan 0.000 0.597 101 D N 1.726 122.252 120.400 0.210 0.000 2.348 101 D HA -0.148 4.491 4.640 -0.002 0.000 0.211 101 D C -0.524 175.778 176.300 0.004 0.000 0.998 101 D CA 0.344 54.398 54.000 0.090 0.000 0.873 101 D CB 0.089 40.981 40.800 0.153 0.000 0.925 101 D HN 0.422 nan 8.370 nan 0.000 0.524 102 Y N 0.833 121.273 120.300 0.233 0.000 2.539 102 Y HA 0.342 4.891 4.550 -0.002 0.000 0.352 102 Y C -1.095 174.963 175.900 0.263 0.000 1.004 102 Y CA 0.107 58.358 58.100 0.251 0.000 1.278 102 Y CB -0.185 38.387 38.460 0.187 0.000 1.136 102 Y HN -0.123 nan 8.280 nan 0.000 0.528 103 Y N 2.503 122.592 120.300 -0.350 0.000 2.656 103 Y HA 0.387 4.936 4.550 -0.002 0.000 0.334 103 Y C -1.491 174.413 175.900 0.006 0.000 1.179 103 Y CA -1.464 56.636 58.100 -0.001 0.000 1.050 103 Y CB 2.094 40.680 38.460 0.211 0.000 1.308 103 Y HN 0.551 nan 8.280 nan 0.000 0.456 104 D N 0.670 121.330 120.400 0.434 0.000 2.711 104 D HA 0.630 5.268 4.640 -0.002 0.000 0.204 104 D C -1.572 175.032 176.300 0.506 0.000 1.257 104 D CA -0.073 54.112 54.000 0.308 0.000 0.808 104 D CB 1.255 42.126 40.800 0.119 0.000 1.780 104 D HN 0.466 nan 8.370 nan 0.000 0.537 105 S N 1.078 117.149 115.700 0.618 0.000 3.952 105 S HA 0.693 5.162 4.470 -0.002 0.000 0.293 105 S C 0.286 175.074 174.600 0.313 0.000 1.090 105 S CA -0.473 57.999 58.200 0.454 0.000 1.264 105 S CB 0.158 63.640 63.200 0.469 0.000 1.393 105 S HN 0.609 nan 8.310 nan 0.000 0.757 106 G N 0.720 109.690 108.800 0.285 0.000 2.428 106 G HA2 0.460 4.419 3.960 -0.002 0.000 0.290 106 G HA3 0.460 4.419 3.960 -0.002 0.000 0.290 106 G C 0.517 175.465 174.900 0.080 0.000 0.996 106 G CA 0.634 45.829 45.100 0.157 0.000 1.406 106 G HN 1.284 nan 8.290 nan 0.000 0.445 107 G N 1.223 109.941 108.800 -0.137 0.000 2.570 107 G HA2 0.215 4.174 3.960 -0.002 0.000 0.686 107 G HA3 0.215 4.174 3.960 -0.002 0.000 0.686 107 G C -0.936 173.404 174.900 -0.933 0.000 1.257 107 G CA -0.369 44.445 45.100 -0.477 0.000 0.846 107 G HN 1.722 nan 8.290 nan 0.000 0.627 108 Y N 1.157 120.901 120.300 -0.927 0.000 2.447 108 Y HA 0.747 5.296 4.550 -0.002 0.000 0.325 108 Y C -0.999 174.551 175.900 -0.584 0.000 0.976 108 Y CA -2.656 55.044 58.100 -0.666 0.000 1.280 108 Y CB 0.427 38.687 38.460 -0.333 0.000 1.104 108 Y HN 0.590 nan 8.280 nan 0.000 0.486 109 F N 2.477 122.193 119.950 -0.390 0.000 2.436 109 F HA 0.461 4.987 4.527 -0.002 0.000 0.340 109 F C 0.500 176.140 175.800 -0.266 0.000 1.113 109 F CA -1.360 56.457 58.000 -0.304 0.000 1.022 109 F CB 1.446 40.334 39.000 -0.188 0.000 1.128 109 F HN 0.276 nan 8.300 nan 0.000 0.466 110 T N 3.030 117.548 114.554 -0.061 0.000 2.840 110 T HA 0.181 4.530 4.350 -0.002 0.000 0.276 110 T C 1.457 176.155 174.700 -0.004 0.000 0.912 110 T CA -0.195 61.907 62.100 0.003 0.000 1.116 110 T CB 0.268 69.169 68.868 0.055 0.000 0.895 110 T HN 0.642 nan 8.240 nan 0.000 0.570 111 V N 1.345 121.261 119.914 0.004 0.000 2.649 111 V HA 0.510 4.628 4.120 -0.002 0.000 0.248 111 V C 0.826 176.855 176.094 -0.108 0.000 1.054 111 V CA 0.780 63.021 62.300 -0.098 0.000 1.073 111 V CB -0.572 31.162 31.823 -0.148 0.000 0.699 111 V HN 0.794 nan 8.190 nan 0.000 0.463 112 A N -0.697 122.105 122.820 -0.029 0.000 2.556 112 A HA 0.785 5.104 4.320 -0.002 0.000 0.294 112 A C -1.381 176.270 177.584 0.112 0.000 1.091 112 A CA -0.537 51.473 52.037 -0.045 0.000 0.704 112 A CB 1.318 20.317 19.000 -0.002 0.000 1.300 112 A HN 0.180 nan 8.150 nan 0.000 0.406 113 F N 2.007 121.934 119.950 -0.037 0.000 2.385 113 F HA 0.320 4.846 4.527 -0.002 0.000 0.360 113 F C 0.663 176.517 175.800 0.089 0.000 1.122 113 F CA -1.312 56.624 58.000 -0.107 0.000 1.090 113 F CB 1.488 40.309 39.000 -0.297 0.000 1.150 113 F HN 0.724 nan 8.300 nan 0.000 0.472 114 D N 0.999 121.507 120.400 0.180 0.000 2.463 114 D HA 0.077 4.716 4.640 -0.002 0.000 0.237 114 D C 0.431 176.861 176.300 0.217 0.000 1.013 114 D CA 0.717 54.827 54.000 0.183 0.000 0.910 114 D CB 0.524 41.354 40.800 0.050 0.000 1.080 114 D HN 0.094 nan 8.370 nan 0.000 0.498 115 I N 1.002 121.613 120.570 0.069 0.000 2.336 115 I HA 0.294 4.463 4.170 -0.002 0.000 0.292 115 I C -0.728 175.442 176.117 0.088 0.000 0.991 115 I CA -0.699 60.643 61.300 0.069 0.000 1.227 115 I CB 0.834 38.757 38.000 -0.127 0.000 1.366 115 I HN 0.008 nan 8.210 nan 0.000 0.466 116 W N 3.876 125.144 121.300 -0.055 0.000 2.820 116 W HA 0.691 5.350 4.660 -0.002 0.000 0.350 116 W C 0.595 177.120 176.519 0.010 0.000 1.116 116 W CA -0.459 56.862 57.345 -0.040 0.000 1.146 116 W CB 1.275 30.683 29.460 -0.086 0.000 1.433 116 W HN 0.549 nan 8.180 nan 0.000 0.561 117 G N 0.165 109.142 108.800 0.295 0.000 2.531 117 G HA2 0.337 4.296 3.960 -0.002 0.000 0.313 117 G HA3 0.337 4.296 3.960 -0.002 0.000 0.313 117 G C -0.145 174.995 174.900 0.400 0.000 1.238 117 G CA -0.231 45.033 45.100 0.273 0.000 0.994 117 G HN 0.432 nan 8.290 nan 0.000 0.493 118 Q N -1.410 118.582 119.800 0.319 0.000 2.339 118 Q HA 0.393 4.731 4.340 -0.002 0.000 0.205 118 Q C 0.919 177.104 176.000 0.308 0.000 0.925 118 Q CA 1.187 57.171 55.803 0.302 0.000 0.898 118 Q CB 0.480 29.328 28.738 0.184 0.000 1.013 118 Q HN 1.233 nan 8.270 nan 0.000 0.504 119 G N -0.707 108.246 108.800 0.255 0.000 2.465 119 G HA2 0.088 4.046 3.960 -0.002 0.000 0.681 119 G HA3 0.088 4.046 3.960 -0.002 0.000 0.681 119 G C -0.871 174.101 174.900 0.120 0.000 1.340 119 G CA -0.540 44.626 45.100 0.109 0.000 0.884 119 G HN 0.169 nan 8.290 nan 0.000 0.650 120 T N -1.190 113.439 114.554 0.126 0.000 2.886 120 T HA 0.664 5.012 4.350 -0.002 0.000 0.292 120 T C -0.027 174.734 174.700 0.102 0.000 1.012 120 T CA -0.648 61.514 62.100 0.105 0.000 0.982 120 T CB 2.045 70.973 68.868 0.100 0.000 1.018 120 T HN 1.099 nan 8.240 nan 0.000 0.451 121 M N 2.990 122.632 119.600 0.070 0.000 2.249 121 M HA 0.603 5.082 4.480 -0.002 0.000 0.351 121 M C -1.333 175.014 176.300 0.078 0.000 1.180 121 M CA -0.469 54.881 55.300 0.082 0.000 1.127 121 M CB 0.839 33.468 32.600 0.048 0.000 1.546 121 M HN 0.575 nan 8.290 nan 0.000 0.461 122 V N 4.319 124.306 119.914 0.121 0.000 2.444 122 V HA 0.465 4.584 4.120 -0.002 0.000 0.294 122 V C -0.634 175.533 176.094 0.121 0.000 1.022 122 V CA -0.520 61.825 62.300 0.075 0.000 0.850 122 V CB 1.940 33.788 31.823 0.041 0.000 0.992 122 V HN 0.880 nan 8.190 nan 0.000 0.426 123 T N 4.496 119.116 114.554 0.110 0.000 2.977 123 T HA 0.285 4.633 4.350 -0.002 0.000 0.346 123 T C -0.431 174.369 174.700 0.166 0.000 1.140 123 T CA -0.167 62.028 62.100 0.158 0.000 1.040 123 T CB 1.041 70.013 68.868 0.173 0.000 1.046 123 T HN 0.589 nan 8.240 nan 0.000 0.494 124 V N 3.036 123.033 119.914 0.139 0.000 2.385 124 V HA 0.870 4.988 4.120 -0.002 0.000 0.269 124 V C -0.276 175.871 176.094 0.088 0.000 1.043 124 V CA 0.077 62.437 62.300 0.099 0.000 0.906 124 V CB 0.995 32.863 31.823 0.075 0.000 0.995 124 V HN 0.692 nan 8.190 nan 0.000 0.467 125 S N 3.733 119.462 115.700 0.048 0.000 2.570 125 S HA 0.567 5.035 4.470 -0.002 0.000 0.270 125 S C 0.258 174.780 174.600 -0.131 0.000 1.149 125 S CA -0.011 58.155 58.200 -0.056 0.000 0.837 125 S CB 2.301 65.430 63.200 -0.120 0.000 1.124 125 S HN 0.908 nan 8.310 nan 0.000 0.465 126 S N 1.445 117.038 115.700 -0.178 0.000 2.582 126 S HA 0.487 4.956 4.470 -0.002 0.000 0.234 126 S C 0.391 174.828 174.600 -0.271 0.000 0.961 126 S CA -0.055 58.042 58.200 -0.172 0.000 0.953 126 S CB 0.197 63.330 63.200 -0.113 0.000 0.800 126 S HN 0.861 nan 8.310 nan 0.000 0.471 127 A N 1.443 123.954 122.820 -0.515 0.000 2.264 127 A HA 0.786 5.105 4.320 -0.002 0.000 0.304 127 A C 0.335 177.627 177.584 -0.486 0.000 1.100 127 A CA -0.468 51.237 52.037 -0.553 0.000 0.839 127 A CB 0.618 19.153 19.000 -0.775 0.000 1.121 127 A HN 0.293 nan 8.150 nan 0.000 0.496 128 S N -0.483 115.083 115.700 -0.223 0.000 2.690 128 S HA 0.523 4.992 4.470 -0.002 0.000 0.291 128 S C 0.033 174.707 174.600 0.124 0.000 1.138 128 S CA -0.464 57.714 58.200 -0.036 0.000 1.013 128 S CB 1.326 64.523 63.200 -0.005 0.000 1.053 128 S HN 0.702 nan 8.310 nan 0.000 0.539 129 T N 2.608 117.295 114.554 0.222 0.000 2.814 129 T HA 0.319 4.668 4.350 -0.002 0.000 0.297 129 T C -0.097 174.736 174.700 0.223 0.000 0.956 129 T CA 0.055 62.349 62.100 0.323 0.000 1.123 129 T CB 0.070 69.106 68.868 0.281 0.000 0.902 129 T HN 0.429 nan 8.240 nan 0.000 0.528 130 K N 1.825 122.375 120.400 0.250 0.000 2.468 130 K HA 0.606 4.925 4.320 -0.002 0.000 0.252 130 K C -0.016 176.627 176.600 0.072 0.000 0.932 130 K CA -0.754 55.622 56.287 0.148 0.000 0.794 130 K CB 1.693 34.269 32.500 0.128 0.000 1.241 130 K HN 0.723 nan 8.250 nan 0.000 0.428 131 G N 3.085 111.895 108.800 0.016 0.000 2.504 131 G HA2 0.428 4.386 3.960 -0.002 0.000 0.288 131 G HA3 0.428 4.386 3.960 -0.002 0.000 0.288 131 G C -2.448 172.380 174.900 -0.121 0.000 1.182 131 G CA -1.186 43.838 45.100 -0.126 0.000 0.894 131 G HN 0.443 nan 8.290 nan 0.000 0.521 132 P HA 0.234 nan 4.420 nan 0.000 0.274 132 P C -0.408 176.787 177.300 -0.174 0.000 1.256 132 P CA -0.328 62.679 63.100 -0.155 0.000 0.795 132 P CB 1.329 32.840 31.700 -0.316 0.000 1.038 133 S N -0.392 115.167 115.700 -0.235 0.000 2.454 133 S HA 0.443 4.912 4.470 -0.002 0.000 0.306 133 S C -0.528 173.626 174.600 -0.745 0.000 1.100 133 S CA -0.589 57.322 58.200 -0.481 0.000 1.087 133 S CB 0.407 63.358 63.200 -0.416 0.000 1.019 133 S HN 0.175 nan 8.310 nan 0.000 0.480 134 V N 5.391 124.861 119.914 -0.741 0.000 2.448 134 V HA 0.628 4.747 4.120 -0.002 0.000 0.295 134 V C -1.144 174.635 176.094 -0.526 0.000 1.025 134 V CA -0.548 61.445 62.300 -0.511 0.000 0.859 134 V CB 1.019 32.681 31.823 -0.268 0.000 0.988 134 V HN 0.754 nan 8.190 nan 0.000 0.431 135 F N 5.200 125.160 119.950 0.016 0.000 2.577 135 F HA 0.691 5.216 4.527 -0.002 0.000 0.318 135 F C -2.291 173.536 175.800 0.046 0.000 1.065 135 F CA -2.748 55.269 58.000 0.028 0.000 0.929 135 F CB 2.107 41.126 39.000 0.032 0.000 1.237 135 F HN 0.271 nan 8.300 nan 0.000 0.468 136 P HA 0.313 nan 4.420 nan 0.000 0.278 136 P C -1.108 176.293 177.300 0.168 0.000 1.238 136 P CA -0.226 62.985 63.100 0.184 0.000 0.794 136 P CB 1.431 33.222 31.700 0.152 0.000 0.955 137 L N 1.875 123.194 121.223 0.161 0.000 2.301 137 L HA 0.501 4.840 4.340 -0.002 0.000 0.278 137 L C 0.673 177.599 176.870 0.092 0.000 1.022 137 L CA -0.873 54.034 54.840 0.111 0.000 0.854 137 L CB 1.152 43.278 42.059 0.112 0.000 1.226 137 L HN 0.367 nan 8.230 nan 0.000 0.429 138 A N 5.745 128.607 122.820 0.069 0.000 2.354 138 A HA 0.631 4.949 4.320 -0.002 0.000 0.269 138 A C -2.222 175.373 177.584 0.019 0.000 1.109 138 A CA -1.239 50.831 52.037 0.055 0.000 0.800 138 A CB -0.017 19.016 19.000 0.056 0.000 1.045 138 A HN 0.420 nan 8.150 nan 0.000 0.489 139 P HA 0.300 nan 4.420 nan 0.000 0.271 139 P C -0.127 177.159 177.300 -0.024 0.000 1.220 139 P CA 0.585 63.654 63.100 -0.051 0.000 0.768 139 P CB 1.170 32.806 31.700 -0.106 0.000 0.848 140 S N 1.718 117.399 115.700 -0.033 0.000 2.438 140 S HA 0.159 4.627 4.470 -0.002 0.000 0.287 140 S C -0.042 174.547 174.600 -0.019 0.000 0.789 140 S CA 0.243 58.431 58.200 -0.020 0.000 1.342 140 S CB -0.797 62.399 63.200 -0.006 0.000 1.659 140 S HN 0.578 nan 8.310 nan 0.000 0.428 141 S N -0.357 115.335 115.700 -0.013 0.000 1.946 141 S HA 0.284 4.752 4.470 -0.002 0.000 0.223 141 S C 0.771 175.366 174.600 -0.008 0.000 0.832 141 S CA 0.609 58.803 58.200 -0.010 0.000 1.453 141 S CB -0.530 62.662 63.200 -0.012 0.000 0.947 141 S HN 0.598 nan 8.310 nan 0.000 0.408 142 K N 0.982 121.377 120.400 -0.008 0.000 2.276 142 K HA 0.224 4.543 4.320 -0.002 0.000 0.198 142 K C 0.709 177.306 176.600 -0.004 0.000 1.052 142 K CA 1.063 57.347 56.287 -0.006 0.000 0.984 142 K CB 0.667 33.164 32.500 -0.006 0.000 0.836 142 K HN 0.534 nan 8.250 nan 0.000 0.490 143 S N -2.049 113.648 115.700 -0.005 0.000 3.183 143 S HA -0.111 4.358 4.470 -0.002 0.000 0.181 143 S C 0.782 175.376 174.600 -0.009 0.000 1.005 143 S CA 0.508 58.706 58.200 -0.003 0.000 0.983 143 S CB -1.008 62.193 63.200 0.001 0.000 0.984 143 S HN 0.268 nan 8.310 nan 0.000 0.659 144 T N -0.449 114.097 114.554 -0.013 0.000 3.520 144 T HA 0.570 4.919 4.350 -0.002 0.000 0.153 144 T C -0.021 174.668 174.700 -0.019 0.000 0.781 144 T CA 0.783 62.873 62.100 -0.015 0.000 0.867 144 T CB -0.210 68.653 68.868 -0.008 0.000 1.024 144 T HN 1.876 nan 8.240 nan 0.000 0.273 145 S N 1.052 116.744 115.700 -0.013 0.000 3.098 145 S HA 0.242 4.710 4.470 -0.002 0.000 0.854 145 S C 1.248 175.841 174.600 -0.011 0.000 1.004 145 S CA 0.412 58.605 58.200 -0.011 0.000 1.292 145 S CB -1.895 61.297 63.200 -0.012 0.000 0.932 145 S HN 2.468 nan 8.310 nan 0.000 0.283 146 G N 1.732 110.527 108.800 -0.008 0.000 2.337 146 G HA2 0.179 4.138 3.960 -0.002 0.000 0.290 146 G HA3 0.179 4.138 3.960 -0.002 0.000 0.290 146 G C 1.523 176.419 174.900 -0.007 0.000 1.003 146 G CA 1.080 46.176 45.100 -0.007 0.000 0.825 146 G HN 2.941 nan 8.290 nan 0.000 0.509 147 G N -1.592 107.203 108.800 -0.008 0.000 2.513 147 G HA2 0.227 4.185 3.960 -0.002 0.000 0.227 147 G HA3 0.227 4.185 3.960 -0.002 0.000 0.227 147 G C 0.605 175.495 174.900 -0.015 0.000 1.176 147 G CA 0.929 46.024 45.100 -0.009 0.000 0.967 147 G HN 2.284 nan 8.290 nan 0.000 0.587 148 T N 0.268 114.812 114.554 -0.017 0.000 2.704 148 T HA 0.495 4.844 4.350 -0.002 0.000 0.271 148 T C 0.780 175.456 174.700 -0.040 0.000 1.000 148 T CA 0.923 63.006 62.100 -0.027 0.000 1.216 148 T CB 0.481 69.335 68.868 -0.023 0.000 0.961 148 T HN 2.243 nan 8.240 nan 0.000 0.515 149 A N 3.691 126.478 122.820 -0.054 0.000 2.545 149 A HA 0.532 4.851 4.320 -0.002 0.000 0.253 149 A C 0.991 178.515 177.584 -0.101 0.000 1.074 149 A CA -0.236 51.760 52.037 -0.069 0.000 0.760 149 A CB -0.595 18.360 19.000 -0.075 0.000 1.005 149 A HN 1.419 nan 8.150 nan 0.000 0.506 150 A N 2.641 125.416 122.820 -0.075 0.000 2.322 150 A HA 0.707 5.026 4.320 -0.002 0.000 0.269 150 A C -0.173 177.348 177.584 -0.105 0.000 1.094 150 A CA -0.318 51.669 52.037 -0.083 0.000 0.807 150 A CB 0.466 19.446 19.000 -0.034 0.000 1.047 150 A HN 1.763 nan 8.150 nan 0.000 0.487 151 L N 1.010 122.148 121.223 -0.142 0.000 2.612 151 L HA 0.750 5.089 4.340 -0.002 0.000 0.256 151 L C -0.261 176.545 176.870 -0.106 0.000 0.949 151 L CA 0.162 54.910 54.840 -0.154 0.000 0.867 151 L CB 1.951 43.811 42.059 -0.330 0.000 1.417 151 L HN 1.231 nan 8.230 nan 0.000 0.414 152 G N 1.564 110.426 108.800 0.103 0.000 2.494 152 G HA2 0.520 4.479 3.960 -0.002 0.000 0.308 152 G HA3 0.520 4.479 3.960 -0.002 0.000 0.308 152 G C -2.109 173.078 174.900 0.478 0.000 1.263 152 G CA -0.288 45.013 45.100 0.334 0.000 0.840 152 G HN 0.707 nan 8.290 nan 0.000 0.479 153 c N 0.110 118.971 118.600 0.435 0.000 2.551 153 c HA 0.643 5.212 4.570 -0.002 0.000 0.332 153 c C -0.118 174.085 174.090 0.189 0.000 1.139 153 c CA -0.500 55.975 56.329 0.243 0.000 1.328 153 c CB 0.499 43.050 42.510 0.069 0.000 1.903 153 c HN 0.699 nan 8.230 nan 0.000 0.459 154 L N 3.880 125.205 121.223 0.170 0.000 2.276 154 L HA 0.595 4.934 4.340 -0.002 0.000 0.286 154 L C -0.691 176.232 176.870 0.087 0.000 1.061 154 L CA -0.089 54.855 54.840 0.173 0.000 0.807 154 L CB 1.158 43.377 42.059 0.266 0.000 1.177 154 L HN 0.460 nan 8.230 nan 0.000 0.429 155 V N 5.987 125.934 119.914 0.055 0.000 2.304 155 V HA 0.346 4.465 4.120 -0.002 0.000 0.278 155 V C -0.091 176.033 176.094 0.050 0.000 1.018 155 V CA -0.565 61.696 62.300 -0.065 0.000 0.814 155 V CB 1.479 33.222 31.823 -0.134 0.000 1.021 155 V HN 0.636 nan 8.190 nan 0.000 0.440 156 K N 2.993 123.427 120.400 0.056 0.000 2.316 156 K HA 0.486 4.804 4.320 -0.002 0.000 0.251 156 K C -1.011 175.726 176.600 0.228 0.000 0.934 156 K CA -0.568 55.849 56.287 0.217 0.000 0.802 156 K CB 1.244 33.915 32.500 0.285 0.000 1.171 156 K HN 0.625 nan 8.250 nan 0.000 0.426 157 D N 2.406 122.993 120.400 0.311 0.000 3.187 157 D HA -0.208 4.431 4.640 -0.002 0.000 0.244 157 D C -1.330 175.099 176.300 0.215 0.000 1.114 157 D CA 1.188 55.313 54.000 0.209 0.000 0.920 157 D CB -1.197 39.689 40.800 0.144 0.000 0.970 157 D HN 0.481 nan 8.370 nan 0.000 0.418 158 Y N -1.009 119.322 120.300 0.051 0.000 2.581 158 Y HA 0.828 5.377 4.550 -0.002 0.000 0.345 158 Y C -1.389 174.662 175.900 0.251 0.000 1.036 158 Y CA -1.900 56.191 58.100 -0.015 0.000 1.042 158 Y CB 1.518 39.790 38.460 -0.313 0.000 1.289 158 Y HN 0.001 nan 8.280 nan 0.000 0.471 159 F N 3.354 123.366 119.950 0.102 0.000 2.650 159 F HA 0.721 5.247 4.527 -0.002 0.000 0.310 159 F C -3.001 172.986 175.800 0.313 0.000 1.112 159 F CA -2.106 55.999 58.000 0.176 0.000 0.986 159 F CB 2.383 41.443 39.000 0.098 0.000 1.285 159 F HN 0.471 nan 8.300 nan 0.000 0.440 160 P HA 0.194 nan 4.420 nan 0.000 0.302 160 P C -0.933 176.195 177.300 -0.286 0.000 1.307 160 P CA -0.188 62.357 63.100 -0.926 0.000 0.754 160 P CB 0.879 31.945 31.700 -1.057 0.000 1.298 161 E N 0.110 120.027 120.200 -0.472 0.000 2.404 161 E HA 0.193 4.542 4.350 -0.002 0.000 0.261 161 E C -1.713 174.792 176.600 -0.158 0.000 1.074 161 E CA -0.774 55.447 56.400 -0.299 0.000 0.917 161 E CB -0.269 29.181 29.700 -0.417 0.000 0.965 161 E HN 0.449 nan 8.360 nan 0.000 0.433 162 P HA 0.426 nan 4.420 nan 0.000 0.309 162 P C -1.250 176.065 177.300 0.025 0.000 1.302 162 P CA -0.673 62.410 63.100 -0.029 0.000 0.835 162 P CB 1.477 33.146 31.700 -0.051 0.000 1.324 163 V N -0.720 119.203 119.914 0.016 0.000 2.808 163 V HA 0.529 4.648 4.120 -0.002 0.000 0.308 163 V C -0.990 175.068 176.094 -0.060 0.000 1.099 163 V CA -0.364 61.915 62.300 -0.036 0.000 0.920 163 V CB 2.118 33.802 31.823 -0.230 0.000 1.014 163 V HN 0.796 nan 8.190 nan 0.000 0.425 164 T N 4.303 118.818 114.554 -0.066 0.000 2.902 164 T HA 0.817 5.166 4.350 -0.002 0.000 0.283 164 T C -0.710 173.947 174.700 -0.072 0.000 1.009 164 T CA -0.681 61.387 62.100 -0.053 0.000 1.051 164 T CB 1.681 70.520 68.868 -0.048 0.000 0.999 164 T HN 0.693 nan 8.240 nan 0.000 0.474 165 V N 2.160 122.041 119.914 -0.055 0.000 2.623 165 V HA 0.715 4.834 4.120 -0.002 0.000 0.304 165 V C -0.287 175.769 176.094 -0.063 0.000 1.054 165 V CA -0.910 61.336 62.300 -0.091 0.000 0.882 165 V CB 1.752 33.537 31.823 -0.064 0.000 1.002 165 V HN 1.199 nan 8.190 nan 0.000 0.424 166 S N 1.999 117.630 115.700 -0.114 0.000 2.632 166 S HA 0.834 5.303 4.470 -0.002 0.000 0.289 166 S C -1.658 172.889 174.600 -0.089 0.000 1.115 166 S CA -0.875 57.312 58.200 -0.021 0.000 0.889 166 S CB 1.922 65.121 63.200 -0.002 0.000 1.116 166 S HN 0.538 nan 8.310 nan 0.000 0.486 167 W N 0.943 122.253 121.300 0.017 0.000 2.573 167 W HA 0.592 5.251 4.660 -0.002 0.000 0.326 167 W C -0.125 176.410 176.519 0.026 0.000 1.049 167 W CA 0.052 57.421 57.345 0.040 0.000 1.220 167 W CB 0.656 30.160 29.460 0.073 0.000 1.373 167 W HN 0.840 nan 8.180 nan 0.000 0.507 168 N N 1.961 120.774 118.700 0.189 0.000 2.726 168 N HA -0.218 4.521 4.740 -0.002 0.000 0.253 168 N C 0.024 175.563 175.510 0.049 0.000 1.059 168 N CA 1.220 54.336 53.050 0.109 0.000 0.701 168 N CB -1.589 36.975 38.487 0.129 0.000 0.899 168 N HN 0.491 nan 8.380 nan 0.000 0.548 169 S N -1.467 114.239 115.700 0.011 0.000 3.425 169 S HA -0.148 4.321 4.470 -0.002 0.000 0.377 169 S C 1.549 176.152 174.600 0.005 0.000 0.989 169 S CA 2.026 60.221 58.200 -0.008 0.000 1.183 169 S CB -1.428 61.764 63.200 -0.014 0.000 0.908 169 S HN 1.525 nan 8.310 nan 0.000 0.472 170 G N -0.281 108.533 108.800 0.023 0.000 2.284 170 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.230 170 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.230 170 G C 0.852 175.775 174.900 0.038 0.000 1.021 170 G CA 0.707 45.823 45.100 0.027 0.000 0.619 170 G HN 1.632 nan 8.290 nan 0.000 0.510 171 A N -0.237 122.605 122.820 0.037 0.000 2.167 171 A HA 0.619 4.937 4.320 -0.002 0.000 0.214 171 A C 1.210 178.824 177.584 0.051 0.000 1.151 171 A CA 1.152 53.209 52.037 0.034 0.000 0.735 171 A CB 0.018 19.030 19.000 0.020 0.000 0.802 171 A HN 1.028 nan 8.150 nan 0.000 0.467 172 L N 1.197 122.476 121.223 0.093 0.000 2.255 172 L HA 0.287 4.626 4.340 -0.002 0.000 0.289 172 L C 1.189 178.116 176.870 0.096 0.000 1.046 172 L CA 0.238 55.142 54.840 0.106 0.000 0.816 172 L CB 1.288 43.461 42.059 0.190 0.000 1.197 172 L HN 0.394 nan 8.230 nan 0.000 0.427 173 T N -2.229 112.348 114.554 0.038 0.000 2.954 173 T HA 0.209 4.557 4.350 -0.002 0.000 0.252 173 T C 0.595 175.269 174.700 -0.043 0.000 0.983 173 T CA -0.172 61.933 62.100 0.009 0.000 0.941 173 T CB 0.288 69.158 68.868 0.004 0.000 1.141 173 T HN 0.398 nan 8.240 nan 0.000 0.500 174 S N 0.939 116.609 115.700 -0.050 0.000 2.442 174 S HA 0.604 5.072 4.470 -0.002 0.000 0.297 174 S C 1.273 175.800 174.600 -0.122 0.000 1.131 174 S CA -0.034 58.116 58.200 -0.084 0.000 1.092 174 S CB 0.974 64.144 63.200 -0.051 0.000 0.998 174 S HN 0.915 nan 8.310 nan 0.000 0.478 175 G N 1.727 110.412 108.800 -0.193 0.000 2.234 175 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.235 175 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.235 175 G C 0.091 174.771 174.900 -0.366 0.000 0.997 175 G CA -0.169 44.792 45.100 -0.231 0.000 0.623 175 G HN 0.759 nan 8.290 nan 0.000 0.514 176 V N 1.711 121.437 119.914 -0.313 0.000 2.529 176 V HA 0.479 4.598 4.120 -0.002 0.000 0.292 176 V C 0.374 176.242 176.094 -0.378 0.000 1.028 176 V CA 0.171 62.314 62.300 -0.262 0.000 1.074 176 V CB 0.610 32.371 31.823 -0.102 0.000 0.958 176 V HN 0.429 nan 8.190 nan 0.000 0.481 177 H N 1.669 120.662 119.070 -0.128 0.000 2.609 177 H HA 0.593 5.147 4.556 -0.002 0.000 0.344 177 H C -0.205 174.935 175.328 -0.312 0.000 1.040 177 H CA -0.367 55.521 56.048 -0.267 0.000 1.216 177 H CB 1.768 31.275 29.762 -0.424 0.000 1.529 177 H HN 0.643 nan 8.280 nan 0.000 0.519 178 T N 4.000 118.449 114.554 -0.174 0.000 2.812 178 T HA 0.317 4.666 4.350 -0.002 0.000 0.282 178 T C -0.377 174.223 174.700 -0.166 0.000 0.990 178 T CA -0.680 61.384 62.100 -0.061 0.000 0.960 178 T CB 0.394 69.297 68.868 0.057 0.000 0.948 178 T HN 0.219 nan 8.240 nan 0.000 0.438 179 F N 3.010 123.031 119.950 0.117 0.000 2.380 179 F HA 0.416 4.942 4.527 -0.002 0.000 0.325 179 F C -1.685 174.171 175.800 0.092 0.000 1.136 179 F CA -2.167 55.891 58.000 0.096 0.000 1.171 179 F CB 0.035 39.088 39.000 0.089 0.000 1.230 179 F HN 0.316 nan 8.300 nan 0.000 0.554 180 P HA 0.167 nan 4.420 nan 0.000 0.271 180 P C -0.946 176.480 177.300 0.209 0.000 1.216 180 P CA -0.210 63.001 63.100 0.184 0.000 0.771 180 P CB 0.534 32.326 31.700 0.153 0.000 0.864 181 A N 2.948 125.878 122.820 0.183 0.000 2.507 181 A HA 0.366 4.685 4.320 -0.002 0.000 0.235 181 A C 0.149 177.883 177.584 0.251 0.000 1.070 181 A CA 0.037 52.213 52.037 0.233 0.000 0.768 181 A CB -0.266 18.840 19.000 0.177 0.000 1.011 181 A HN 0.436 nan 8.150 nan 0.000 0.502 182 V N 0.367 120.447 119.914 0.277 0.000 2.680 182 V HA 0.709 4.827 4.120 -0.002 0.000 0.309 182 V C -0.445 175.763 176.094 0.191 0.000 1.052 182 V CA -1.004 61.420 62.300 0.206 0.000 0.908 182 V CB 1.284 33.180 31.823 0.122 0.000 1.001 182 V HN 0.910 nan 8.190 nan 0.000 0.431 183 L N 3.369 124.622 121.223 0.049 0.000 2.296 183 L HA 0.566 4.905 4.340 -0.002 0.000 0.286 183 L C 0.155 176.938 176.870 -0.144 0.000 1.023 183 L CA 0.223 54.909 54.840 -0.257 0.000 0.812 183 L CB 1.371 43.229 42.059 -0.335 0.000 1.223 183 L HN 0.874 nan 8.230 nan 0.000 0.421 184 Q N 1.855 121.556 119.800 -0.166 0.000 2.317 184 Q HA 0.200 4.538 4.340 -0.002 0.000 0.229 184 Q C 1.387 177.340 176.000 -0.079 0.000 0.984 184 Q CA 0.348 56.100 55.803 -0.084 0.000 0.911 184 Q CB 1.147 29.851 28.738 -0.057 0.000 1.217 184 Q HN 0.908 nan 8.270 nan 0.000 0.501 185 S N 0.016 115.689 115.700 -0.046 0.000 2.432 185 S HA -0.222 4.247 4.470 -0.002 0.000 0.243 185 S C 0.560 175.135 174.600 -0.043 0.000 1.069 185 S CA 1.560 59.738 58.200 -0.036 0.000 1.047 185 S CB -0.072 63.114 63.200 -0.024 0.000 0.854 185 S HN 0.442 nan 8.310 nan 0.000 0.474 186 S N 0.062 115.729 115.700 -0.055 0.000 2.417 186 S HA 0.607 5.076 4.470 -0.002 0.000 0.189 186 S C 0.227 174.777 174.600 -0.083 0.000 1.005 186 S CA -0.497 57.665 58.200 -0.063 0.000 1.116 186 S CB 0.912 64.084 63.200 -0.047 0.000 1.343 186 S HN 1.035 nan 8.310 nan 0.000 0.406 187 G N 2.208 110.936 108.800 -0.119 0.000 1.701 187 G HA2 0.005 3.963 3.960 -0.002 0.000 0.057 187 G HA3 0.005 3.963 3.960 -0.002 0.000 0.057 187 G C -0.764 174.031 174.900 -0.176 0.000 1.314 187 G CA -0.547 44.469 45.100 -0.140 0.000 1.162 187 G HN 0.492 nan 8.290 nan 0.000 0.358 188 L N 0.282 121.424 121.223 -0.135 0.000 2.642 188 L HA 0.724 5.062 4.340 -0.002 0.000 0.229 188 L C 0.157 176.845 176.870 -0.303 0.000 1.179 188 L CA -1.035 53.739 54.840 -0.110 0.000 0.834 188 L CB 0.371 42.426 42.059 -0.007 0.000 1.515 188 L HN 0.444 nan 8.230 nan 0.000 0.512 189 Y N -1.257 118.859 120.300 -0.306 0.000 2.567 189 Y HA 0.531 5.079 4.550 -0.002 0.000 0.333 189 Y C 0.118 175.996 175.900 -0.036 0.000 1.106 189 Y CA -0.527 57.375 58.100 -0.329 0.000 1.157 189 Y CB 2.020 40.039 38.460 -0.735 0.000 1.277 189 Y HN 0.337 nan 8.280 nan 0.000 0.490 190 S N 2.486 118.383 115.700 0.329 0.000 2.548 190 S HA 0.744 5.213 4.470 -0.002 0.000 0.276 190 S C -2.084 172.722 174.600 0.344 0.000 1.129 190 S CA -0.633 57.774 58.200 0.345 0.000 0.931 190 S CB 0.869 64.188 63.200 0.199 0.000 1.068 190 S HN 0.604 nan 8.310 nan 0.000 0.480 191 L N 2.870 124.276 121.223 0.304 0.000 2.465 191 L HA 0.784 5.123 4.340 -0.002 0.000 0.257 191 L C -1.622 175.368 176.870 0.200 0.000 0.988 191 L CA -0.334 54.654 54.840 0.246 0.000 0.827 191 L CB 1.895 44.103 42.059 0.249 0.000 1.397 191 L HN 0.699 nan 8.230 nan 0.000 0.410 192 S N 1.863 117.708 115.700 0.242 0.000 2.526 192 S HA 0.622 5.090 4.470 -0.002 0.000 0.293 192 S C -0.642 174.193 174.600 0.391 0.000 1.092 192 S CA -0.516 57.844 58.200 0.267 0.000 0.980 192 S CB 1.792 65.112 63.200 0.201 0.000 1.048 192 S HN 0.672 nan 8.310 nan 0.000 0.483 193 S N 1.849 117.775 115.700 0.376 0.000 2.473 193 S HA 0.794 5.263 4.470 -0.002 0.000 0.307 193 S C -0.500 174.385 174.600 0.475 0.000 1.094 193 S CA -0.602 57.859 58.200 0.435 0.000 1.070 193 S CB 0.535 64.019 63.200 0.473 0.000 1.019 193 S HN 0.961 nan 8.310 nan 0.000 0.480 194 V N 2.648 122.757 119.914 0.325 0.000 3.040 194 V HA 0.991 5.110 4.120 -0.002 0.000 0.312 194 V C -0.770 175.263 176.094 -0.101 0.000 1.115 194 V CA -0.675 61.712 62.300 0.144 0.000 0.998 194 V CB 1.526 33.485 31.823 0.228 0.000 1.042 194 V HN 1.041 nan 8.190 nan 0.000 0.433 195 V N -0.376 119.351 119.914 -0.312 0.000 2.925 195 V HA 0.907 5.026 4.120 -0.002 0.000 0.311 195 V C -0.107 175.836 176.094 -0.251 0.000 1.104 195 V CA -0.039 62.044 62.300 -0.362 0.000 0.954 195 V CB 1.530 32.963 31.823 -0.649 0.000 1.022 195 V HN 1.295 nan 8.190 nan 0.000 0.427 196 T N 0.916 115.371 114.554 -0.165 0.000 2.771 196 T HA 0.807 5.156 4.350 -0.002 0.000 0.281 196 T C -0.215 174.399 174.700 -0.142 0.000 0.982 196 T CA -0.537 61.489 62.100 -0.123 0.000 0.978 196 T CB 1.096 69.935 68.868 -0.048 0.000 0.930 196 T HN 1.566 nan 8.240 nan 0.000 0.447 197 V N -0.195 119.623 119.914 -0.159 0.000 2.960 197 V HA 0.799 4.917 4.120 -0.002 0.000 0.315 197 V C -2.809 173.253 176.094 -0.054 0.000 1.087 197 V CA -3.354 58.884 62.300 -0.102 0.000 0.982 197 V CB 1.752 33.478 31.823 -0.161 0.000 1.039 197 V HN 0.704 nan 8.190 nan 0.000 0.437 198 P HA 0.155 nan 4.420 nan 0.000 0.269 198 P C 0.947 178.249 177.300 0.003 0.000 1.252 198 P CA 0.277 63.375 63.100 -0.002 0.000 0.780 198 P CB 1.191 32.897 31.700 0.009 0.000 0.829 199 S N 2.988 118.682 115.700 -0.009 0.000 2.414 199 S HA -0.307 4.162 4.470 -0.002 0.000 0.241 199 S C 1.926 176.533 174.600 0.011 0.000 1.079 199 S CA 2.229 60.425 58.200 -0.006 0.000 1.087 199 S CB -1.786 61.409 63.200 -0.008 0.000 0.927 199 S HN 0.622 nan 8.310 nan 0.000 0.456 200 S N 2.891 118.599 115.700 0.014 0.000 2.380 200 S HA -0.224 4.245 4.470 -0.002 0.000 0.229 200 S C 2.008 176.626 174.600 0.030 0.000 1.050 200 S CA 1.769 59.981 58.200 0.019 0.000 1.100 200 S CB -1.152 62.058 63.200 0.016 0.000 0.984 200 S HN 0.628 nan 8.310 nan 0.000 0.434 201 S N 2.128 117.852 115.700 0.040 0.000 2.489 201 S HA 0.213 4.681 4.470 -0.002 0.000 0.228 201 S C 1.706 176.362 174.600 0.095 0.000 0.995 201 S CA 0.440 58.676 58.200 0.060 0.000 0.934 201 S CB -0.587 62.650 63.200 0.061 0.000 0.771 201 S HN 0.318 nan 8.310 nan 0.000 0.522 202 L N 1.486 122.767 121.223 0.097 0.000 1.991 202 L HA -0.239 4.100 4.340 -0.002 0.000 0.221 202 L C 2.755 179.712 176.870 0.145 0.000 1.079 202 L CA 1.666 56.591 54.840 0.141 0.000 0.778 202 L CB -1.177 40.921 42.059 0.065 0.000 0.893 202 L HN 0.477 nan 8.230 nan 0.000 0.437 203 G N -1.833 107.018 108.800 0.085 0.000 2.498 203 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.219 203 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.219 203 G C 1.430 176.364 174.900 0.056 0.000 1.119 203 G CA 1.191 46.330 45.100 0.066 0.000 0.766 203 G HN 0.441 nan 8.290 nan 0.000 0.552 204 T N 0.196 114.783 114.554 0.056 0.000 2.814 204 T HA 0.082 4.431 4.350 -0.002 0.000 0.254 204 T C 1.159 175.869 174.700 0.018 0.000 1.037 204 T CA 0.350 62.469 62.100 0.032 0.000 1.143 204 T CB 0.034 68.917 68.868 0.025 0.000 0.866 204 T HN 0.123 nan 8.240 nan 0.000 0.431 205 Q N 1.754 121.567 119.800 0.022 0.000 2.317 205 Q HA 0.415 4.753 4.340 -0.002 0.000 0.229 205 Q C -0.385 175.517 176.000 -0.164 0.000 0.984 205 Q CA 0.165 55.907 55.803 -0.102 0.000 0.911 205 Q CB 0.494 29.111 28.738 -0.203 0.000 1.217 205 Q HN 0.206 nan 8.270 nan 0.000 0.501 206 T N 1.605 115.982 114.554 -0.295 0.000 2.837 206 T HA 0.496 4.845 4.350 -0.002 0.000 0.285 206 T C -0.826 173.527 174.700 -0.578 0.000 0.984 206 T CA -0.260 61.694 62.100 -0.243 0.000 1.049 206 T CB 0.202 69.005 68.868 -0.109 0.000 0.947 206 T HN 0.228 nan 8.240 nan 0.000 0.472 207 Y N 2.456 122.846 120.300 0.150 0.000 2.326 207 Y HA 0.548 5.097 4.550 -0.002 0.000 0.331 207 Y C 0.118 176.192 175.900 0.290 0.000 0.962 207 Y CA -1.062 57.209 58.100 0.285 0.000 1.167 207 Y CB 0.915 39.567 38.460 0.321 0.000 1.148 207 Y HN 0.421 nan 8.280 nan 0.000 0.463 208 I N 3.644 124.399 120.570 0.308 0.000 2.474 208 I HA 0.524 4.693 4.170 -0.002 0.000 0.294 208 I C -0.485 175.478 176.117 -0.256 0.000 1.005 208 I CA -1.020 60.310 61.300 0.051 0.000 1.113 208 I CB 1.663 39.660 38.000 -0.004 0.000 1.289 208 I HN 0.641 nan 8.210 nan 0.000 0.436 209 c N 2.750 120.997 118.600 -0.589 0.000 2.408 209 c HA 0.620 5.189 4.570 -0.002 0.000 0.321 209 c C -0.578 173.227 174.090 -0.475 0.000 1.245 209 c CA -0.774 54.981 56.329 -0.958 0.000 1.523 209 c CB 0.147 41.769 42.510 -1.481 0.000 2.178 209 c HN 0.818 nan 8.230 nan 0.000 0.488 210 N N 1.999 120.466 118.700 -0.387 0.000 2.437 210 N HA 0.542 5.280 4.740 -0.002 0.000 0.259 210 N C -0.536 174.849 175.510 -0.208 0.000 0.983 210 N CA -0.409 52.507 53.050 -0.224 0.000 0.937 210 N CB 1.869 40.263 38.487 -0.155 0.000 1.122 210 N HN 0.898 nan 8.380 nan 0.000 0.499 211 V N 0.976 120.785 119.914 -0.176 0.000 2.540 211 V HA 0.648 4.766 4.120 -0.002 0.000 0.302 211 V C -1.124 174.903 176.094 -0.112 0.000 1.035 211 V CA -0.638 61.568 62.300 -0.157 0.000 0.873 211 V CB 1.836 33.547 31.823 -0.187 0.000 0.992 211 V HN 0.632 nan 8.190 nan 0.000 0.428 212 N N 3.652 122.300 118.700 -0.086 0.000 2.399 212 N HA 0.381 5.120 4.740 -0.002 0.000 0.284 212 N C -1.432 174.064 175.510 -0.024 0.000 1.025 212 N CA -0.379 52.639 53.050 -0.053 0.000 0.885 212 N CB 1.445 39.899 38.487 -0.054 0.000 1.339 212 N HN 1.025 nan 8.380 nan 0.000 0.487 213 H N 3.260 122.271 119.070 -0.099 0.000 2.691 213 H HA 0.193 4.748 4.556 -0.002 0.000 0.281 213 H C 0.257 175.560 175.328 -0.042 0.000 1.121 213 H CA -0.254 55.742 56.048 -0.086 0.000 1.254 213 H CB 1.063 30.770 29.762 -0.091 0.000 1.390 213 H HN 0.498 nan 8.280 nan 0.000 0.491 214 K N 4.220 124.476 120.400 -0.240 0.000 2.057 214 K HA 0.018 4.337 4.320 -0.002 0.000 0.206 214 K C -1.051 175.402 176.600 -0.246 0.000 1.050 214 K CA 0.938 57.114 56.287 -0.186 0.000 0.935 214 K CB -0.472 31.945 32.500 -0.138 0.000 0.715 214 K HN 0.451 nan 8.250 nan 0.000 0.439 215 P HA -0.116 nan 4.420 nan 0.000 0.223 215 P C 0.305 177.578 177.300 -0.044 0.000 1.144 215 P CA 1.324 64.293 63.100 -0.217 0.000 0.783 215 P CB 0.123 31.681 31.700 -0.236 0.000 0.771 216 S N -3.552 112.178 115.700 0.048 0.000 2.603 216 S HA 0.196 4.665 4.470 -0.002 0.000 0.232 216 S C 0.576 175.231 174.600 0.091 0.000 1.016 216 S CA -0.229 58.066 58.200 0.160 0.000 0.976 216 S CB -0.846 62.537 63.200 0.305 0.000 0.921 216 S HN -0.042 nan 8.310 nan 0.000 0.516 217 N N 1.167 119.891 118.700 0.040 0.000 2.726 217 N HA -0.137 4.601 4.740 -0.002 0.000 0.253 217 N C -1.341 174.186 175.510 0.027 0.000 1.059 217 N CA 1.040 54.101 53.050 0.019 0.000 0.701 217 N CB -1.651 36.844 38.487 0.014 0.000 0.899 217 N HN 0.520 nan 8.380 nan 0.000 0.548 218 T N 1.429 116.007 114.554 0.041 0.000 2.791 218 T HA 0.398 4.747 4.350 -0.002 0.000 0.288 218 T C -0.035 174.664 174.700 -0.002 0.000 0.999 218 T CA -0.530 61.587 62.100 0.028 0.000 0.952 218 T CB 1.442 70.346 68.868 0.059 0.000 0.938 218 T HN 0.218 nan 8.240 nan 0.000 0.444 219 K N 3.129 123.515 120.400 -0.024 0.000 2.559 219 K HA 0.627 4.946 4.320 -0.002 0.000 0.249 219 K C -1.341 175.225 176.600 -0.057 0.000 0.958 219 K CA -0.476 55.786 56.287 -0.042 0.000 0.901 219 K CB 1.005 33.484 32.500 -0.036 0.000 1.124 219 K HN 0.347 nan 8.250 nan 0.000 0.437 220 V N 3.417 123.282 119.914 -0.080 0.000 2.555 220 V HA 0.390 4.509 4.120 -0.002 0.000 0.302 220 V C -0.968 175.063 176.094 -0.106 0.000 1.038 220 V CA -0.892 61.355 62.300 -0.089 0.000 0.887 220 V CB 1.940 33.697 31.823 -0.110 0.000 0.991 220 V HN 0.712 nan 8.190 nan 0.000 0.434 221 D N 3.607 123.952 120.400 -0.092 0.000 2.408 221 D HA 0.436 5.075 4.640 -0.002 0.000 0.243 221 D C -0.453 175.792 176.300 -0.091 0.000 1.075 221 D CA -0.599 53.336 54.000 -0.108 0.000 0.832 221 D CB 2.136 42.885 40.800 -0.084 0.000 1.162 221 D HN 0.408 nan 8.370 nan 0.000 0.515 222 K N 1.806 122.138 120.400 -0.113 0.000 2.389 222 K HA 0.182 4.501 4.320 -0.002 0.000 0.261 222 K C -0.438 176.140 176.600 -0.038 0.000 1.014 222 K CA -0.727 55.519 56.287 -0.068 0.000 0.920 222 K CB 0.821 33.274 32.500 -0.079 0.000 1.149 222 K HN 0.121 nan 8.250 nan 0.000 0.444 223 K N 4.239 124.645 120.400 0.011 0.000 2.402 223 K HA 0.110 4.428 4.320 -0.002 0.000 0.285 223 K C -0.720 175.955 176.600 0.124 0.000 1.054 223 K CA -0.377 55.952 56.287 0.069 0.000 1.001 223 K CB 0.423 32.960 32.500 0.061 0.000 0.946 223 K HN 0.406 nan 8.250 nan 0.000 0.473 224 V N 4.538 124.583 119.914 0.218 0.000 2.649 224 V HA 0.199 4.318 4.120 -0.002 0.000 0.292 224 V C -0.016 176.205 176.094 0.212 0.000 1.055 224 V CA -0.030 62.410 62.300 0.232 0.000 1.023 224 V CB 1.256 33.292 31.823 0.355 0.000 0.992 224 V HN 0.870 nan 8.190 nan 0.000 0.480 225 E N 4.250 124.540 120.200 0.149 0.000 2.366 225 E HA 0.384 4.733 4.350 -0.002 0.000 0.278 225 E C -2.740 173.914 176.600 0.090 0.000 0.923 225 E CA -1.683 54.792 56.400 0.126 0.000 0.761 225 E CB 2.831 32.591 29.700 0.100 0.000 1.231 225 E HN 0.492 nan 8.360 nan 0.000 0.443 226 P HA 0.051 nan 4.420 nan 0.000 0.271 226 P C -0.467 176.858 177.300 0.042 0.000 1.218 226 P CA -0.283 62.846 63.100 0.048 0.000 0.780 226 P CB 1.192 32.913 31.700 0.036 0.000 0.901 227 K N 1.154 121.574 120.400 0.034 0.000 2.868 227 K HA 0.364 4.682 4.320 -0.002 0.000 0.304 227 K C -0.146 176.467 176.600 0.021 0.000 1.007 227 K CA -0.354 55.950 56.287 0.027 0.000 1.123 227 K CB -0.005 32.508 32.500 0.023 0.000 1.408 227 K HN 0.464 nan 8.250 nan 0.000 0.522 228 S N -0.210 115.499 115.700 0.016 0.000 2.571 228 S HA 0.430 4.899 4.470 -0.002 0.000 0.238 228 S C -1.180 173.426 174.600 0.009 0.000 1.153 228 S CA -0.831 57.377 58.200 0.013 0.000 1.141 228 S CB -0.039 63.170 63.200 0.014 0.000 1.133 228 S HN 0.706 nan 8.310 nan 0.000 0.464 229 C N 0.000 119.305 119.300 0.008 0.000 2.653 229 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 229 C CA 0.000 59.021 59.018 0.004 0.000 1.963 229 C CB 0.000 27.742 27.740 0.003 0.000 2.134 229 C HN 0.000 nan 8.230 nan 0.000 0.568