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 1bec_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS cQQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GXYKASRPSQ EQFSLILELA TPSQTSVYFc ASGGGRGSYA DATA SEQUENCE XXEQFFGPGT RLTLEDLRQV TPPKVSLFEP SKAEIANKQK ATLVcLARGF DATA SEQUENCE FPDHVELSWW VNGKEVHSGV STDPQAYKES XXXNYXSYCL SSRLRVSATF DATA SEQUENCE WHNPRNHFRc QVQFHGLSEE DKWPEGSPKP VTQNISAEAW GRAD 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.585 177.584 0.002 0.000 1.274 3 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 3 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 4 V N 1.476 121.422 119.914 0.053 0.000 2.577 4 V HA 0.795 4.915 4.120 -0.001 0.000 0.303 4 V C 0.058 176.196 176.094 0.073 0.000 1.042 4 V CA 0.193 62.535 62.300 0.070 0.000 0.872 4 V CB 1.780 33.669 31.823 0.111 0.000 0.998 4 V HN 1.495 nan 8.190 nan 0.000 0.423 5 T N 1.937 116.526 114.554 0.060 0.000 2.907 5 T HA 0.799 5.148 4.350 -0.001 0.000 0.292 5 T C -0.936 173.810 174.700 0.077 0.000 1.043 5 T CA -0.831 61.308 62.100 0.065 0.000 1.003 5 T CB 2.359 71.258 68.868 0.051 0.000 1.084 5 T HN 0.567 nan 8.240 nan 0.000 0.483 6 Q N 0.695 120.548 119.800 0.088 0.000 2.372 6 Q HA 0.696 5.035 4.340 -0.001 0.000 0.273 6 Q C -1.379 174.676 176.000 0.092 0.000 1.078 6 Q CA -1.051 54.830 55.803 0.130 0.000 0.806 6 Q CB 2.693 31.526 28.738 0.160 0.000 1.332 6 Q HN 0.815 nan 8.270 nan 0.000 0.435 7 S N 2.245 118.007 115.700 0.102 0.000 2.614 7 S HA 0.546 5.016 4.470 -0.001 0.000 0.275 7 S C -2.615 172.003 174.600 0.030 0.000 1.161 7 S CA -1.026 57.203 58.200 0.049 0.000 0.969 7 S CB 1.734 64.959 63.200 0.042 0.000 1.059 7 S HN 0.423 nan 8.310 nan 0.000 0.482 8 P HA 0.433 nan 4.420 nan 0.000 0.279 8 P C 0.106 177.384 177.300 -0.037 0.000 1.276 8 P CA -0.601 62.484 63.100 -0.024 0.000 0.801 8 P CB 0.935 32.611 31.700 -0.039 0.000 1.127 9 R N -0.476 119.980 120.500 -0.074 0.000 2.189 9 R HA 0.249 4.589 4.340 -0.001 0.000 0.203 9 R C 0.234 176.410 176.300 -0.206 0.000 1.012 9 R CA 0.674 56.701 56.100 -0.121 0.000 1.015 9 R CB -0.214 30.000 30.300 -0.144 0.000 0.938 9 R HN 0.561 nan 8.270 nan 0.000 0.472 10 N N 0.604 119.183 118.700 -0.202 0.000 2.324 10 N HA 0.191 4.931 4.740 -0.001 0.000 0.285 10 N C -1.490 173.970 175.510 -0.082 0.000 1.076 10 N CA -0.545 52.362 53.050 -0.239 0.000 0.864 10 N CB 2.965 41.276 38.487 -0.293 0.000 1.632 10 N HN -0.196 nan 8.380 nan 0.000 0.478 11 K N 0.630 121.020 120.400 -0.015 0.000 2.543 11 K HA 0.432 4.752 4.320 -0.001 0.000 0.255 11 K C -1.596 175.092 176.600 0.148 0.000 0.934 11 K CA -0.706 55.612 56.287 0.052 0.000 0.810 11 K CB 1.439 33.931 32.500 -0.013 0.000 1.315 11 K HN 0.291 nan 8.250 nan 0.000 0.433 12 V N 0.937 120.909 119.914 0.097 0.000 2.513 12 V HA 1.017 5.137 4.120 -0.001 0.000 0.299 12 V C -0.524 175.602 176.094 0.053 0.000 1.035 12 V CA -0.516 61.829 62.300 0.074 0.000 0.889 12 V CB 1.086 32.925 31.823 0.027 0.000 0.988 12 V HN 0.875 nan 8.190 nan 0.000 0.440 13 A N 3.860 126.708 122.820 0.048 0.000 2.454 13 A HA 0.904 5.224 4.320 -0.001 0.000 0.302 13 A C -0.730 176.874 177.584 0.033 0.000 1.079 13 A CA -0.758 51.296 52.037 0.029 0.000 0.731 13 A CB 2.095 21.099 19.000 0.007 0.000 1.299 13 A HN 1.133 nan 8.150 nan 0.000 0.413 14 V N 1.181 121.105 119.914 0.017 0.000 2.539 14 V HA 0.360 4.480 4.120 -0.001 0.000 0.292 14 V C 0.698 176.795 176.094 0.004 0.000 1.045 14 V CA -0.404 61.902 62.300 0.011 0.000 0.945 14 V CB 1.666 33.485 31.823 -0.006 0.000 0.993 14 V HN 0.976 nan 8.190 nan 0.000 0.464 15 T N 3.679 118.239 114.554 0.009 0.000 2.905 15 T HA 0.329 4.678 4.350 -0.001 0.000 0.299 15 T C 1.219 175.911 174.700 -0.012 0.000 1.024 15 T CA 1.304 63.405 62.100 0.002 0.000 1.151 15 T CB 0.229 69.102 68.868 0.008 0.000 0.987 15 T HN 1.464 nan 8.240 nan 0.000 0.535 16 G N 2.249 111.036 108.800 -0.021 0.000 2.213 16 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.236 16 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.236 16 G C 0.482 175.362 174.900 -0.033 0.000 0.991 16 G CA -0.087 44.995 45.100 -0.029 0.000 0.629 16 G HN 1.130 nan 8.290 nan 0.000 0.517 17 G N -0.190 108.591 108.800 -0.031 0.000 2.599 17 G HA2 0.504 4.464 3.960 -0.001 0.000 0.264 17 G HA3 0.504 4.464 3.960 -0.001 0.000 0.264 17 G C -0.049 174.823 174.900 -0.048 0.000 1.200 17 G CA 0.275 45.355 45.100 -0.034 0.000 0.896 17 G HN 0.544 nan 8.290 nan 0.000 0.536 18 K N -0.520 119.851 120.400 -0.049 0.000 2.156 18 K HA 0.546 4.866 4.320 -0.001 0.000 0.271 18 K C -1.143 175.414 176.600 -0.072 0.000 0.995 18 K CA -0.516 55.733 56.287 -0.064 0.000 0.890 18 K CB 1.375 33.841 32.500 -0.057 0.000 1.073 18 K HN 0.184 nan 8.250 nan 0.000 0.454 19 V N 2.860 122.715 119.914 -0.099 0.000 2.686 19 V HA 0.314 4.434 4.120 -0.001 0.000 0.306 19 V C -0.874 175.125 176.094 -0.158 0.000 1.065 19 V CA -0.872 61.356 62.300 -0.119 0.000 0.894 19 V CB 2.116 33.857 31.823 -0.136 0.000 1.004 19 V HN 0.887 nan 8.190 nan 0.000 0.424 20 T N 6.017 120.479 114.554 -0.154 0.000 2.792 20 T HA 0.663 5.013 4.350 -0.001 0.000 0.280 20 T C -0.527 174.049 174.700 -0.207 0.000 0.990 20 T CA -0.360 61.632 62.100 -0.180 0.000 0.960 20 T CB 1.015 69.811 68.868 -0.121 0.000 0.939 20 T HN 0.383 nan 8.240 nan 0.000 0.439 21 L N 2.820 123.848 121.223 -0.324 0.000 2.305 21 L HA 0.555 4.895 4.340 -0.001 0.000 0.284 21 L C 0.158 176.949 176.870 -0.131 0.000 1.013 21 L CA -0.675 53.969 54.840 -0.327 0.000 0.819 21 L CB 1.541 43.181 42.059 -0.699 0.000 1.227 21 L HN 0.579 nan 8.230 nan 0.000 0.417 22 S N 1.525 117.278 115.700 0.088 0.000 2.549 22 S HA 0.522 4.991 4.470 -0.001 0.000 0.297 22 S C -0.838 173.981 174.600 0.366 0.000 1.115 22 S CA -0.552 57.773 58.200 0.209 0.000 1.059 22 S CB 2.107 65.371 63.200 0.107 0.000 1.046 22 S HN 0.701 nan 8.310 nan 0.000 0.506 23 c N 2.716 121.529 118.600 0.354 0.000 2.482 23 c HA 0.721 5.290 4.570 -0.001 0.000 0.317 23 c C -0.937 173.236 174.090 0.138 0.000 1.197 23 c CA -0.280 56.168 56.329 0.197 0.000 1.432 23 c CB 0.806 43.319 42.510 0.005 0.000 2.062 23 c HN 0.923 nan 8.230 nan 0.000 0.471 24 Q N 2.808 122.662 119.800 0.090 0.000 2.353 24 Q HA 0.643 4.982 4.340 -0.001 0.000 0.268 24 Q C -1.015 175.011 176.000 0.044 0.000 1.045 24 Q CA -0.111 55.733 55.803 0.068 0.000 0.811 24 Q CB 1.959 30.731 28.738 0.057 0.000 1.305 24 Q HN 0.854 nan 8.270 nan 0.000 0.447 25 Q N -0.579 119.238 119.800 0.028 0.000 2.413 25 Q HA 0.679 5.019 4.340 -0.001 0.000 0.276 25 Q C -0.390 175.591 176.000 -0.033 0.000 1.099 25 Q CA -0.769 55.036 55.803 0.004 0.000 0.814 25 Q CB 1.648 30.393 28.738 0.013 0.000 1.379 25 Q HN 0.575 nan 8.270 nan 0.000 0.436 26 T N -2.559 111.955 114.554 -0.068 0.000 3.129 26 T HA 0.221 4.571 4.350 -0.001 0.000 0.267 26 T C 0.091 174.695 174.700 -0.160 0.000 1.018 26 T CA -0.393 61.654 62.100 -0.087 0.000 0.903 26 T CB -0.228 68.599 68.868 -0.068 0.000 1.067 26 T HN 0.549 nan 8.240 nan 0.000 0.549 27 N N 2.449 120.997 118.700 -0.253 0.000 2.398 27 N HA 0.044 4.783 4.740 -0.001 0.000 0.188 27 N C 0.657 175.877 175.510 -0.484 0.000 1.122 27 N CA 0.158 52.921 53.050 -0.479 0.000 0.866 27 N CB -0.333 37.645 38.487 -0.847 0.000 0.970 27 N HN 0.511 nan 8.380 nan 0.000 0.462 28 N N 0.843 119.392 118.700 -0.252 0.000 2.721 28 N HA -0.230 4.510 4.740 -0.001 0.000 0.249 28 N C -1.029 174.426 175.510 -0.092 0.000 1.072 28 N CA 0.602 53.567 53.050 -0.140 0.000 0.710 28 N CB -1.903 36.516 38.487 -0.114 0.000 0.993 28 N HN 0.527 nan 8.380 nan 0.000 0.547 29 H N -0.864 118.194 119.070 -0.021 0.000 2.562 29 H HA 0.214 4.770 4.556 -0.001 0.000 0.352 29 H C 1.135 176.453 175.328 -0.017 0.000 1.125 29 H CA -0.548 55.499 56.048 -0.001 0.000 1.379 29 H CB 0.832 30.612 29.762 0.030 0.000 1.464 29 H HN 0.238 nan 8.280 nan 0.000 0.563 30 N N 0.533 119.317 118.700 0.140 0.000 2.333 30 N HA -0.065 4.675 4.740 -0.001 0.000 0.178 30 N C -0.537 174.963 175.510 -0.017 0.000 1.018 30 N CA 0.522 53.598 53.050 0.043 0.000 0.882 30 N CB 0.279 38.789 38.487 0.038 0.000 0.984 30 N HN 0.544 nan 8.380 nan 0.000 0.434 31 N N 0.107 118.796 118.700 -0.018 0.000 2.456 31 N HA 0.431 5.171 4.740 -0.001 0.000 0.288 31 N C -0.902 174.426 175.510 -0.305 0.000 1.059 31 N CA -0.186 52.761 53.050 -0.171 0.000 0.946 31 N CB 1.627 40.079 38.487 -0.059 0.000 1.150 31 N HN -0.070 nan 8.380 nan 0.000 0.479 32 M N 1.768 120.963 119.600 -0.676 0.000 2.572 32 M HA 0.476 4.955 4.480 -0.001 0.000 0.299 32 M C -1.604 174.118 176.300 -0.963 0.000 1.205 32 M CA -0.728 54.187 55.300 -0.641 0.000 0.876 32 M CB 2.019 34.325 32.600 -0.491 0.000 1.728 32 M HN 0.472 nan 8.290 nan 0.000 0.458 33 Y N -0.833 119.428 120.300 -0.067 0.000 2.534 33 Y HA 0.503 5.053 4.550 -0.000 0.000 0.345 33 Y C -1.541 174.358 175.900 -0.002 0.000 1.031 33 Y CA -0.718 57.393 58.100 0.019 0.000 1.022 33 Y CB 1.674 39.973 38.460 -0.267 0.000 1.292 33 Y HN 0.644 nan 8.280 nan 0.000 0.459 34 W N 2.602 124.045 121.300 0.238 0.000 2.538 34 W HA 0.639 5.298 4.660 -0.001 0.000 0.322 34 W C -1.531 174.985 176.519 -0.006 0.000 1.028 34 W CA -0.595 56.830 57.345 0.133 0.000 1.228 34 W CB 1.276 30.727 29.460 -0.014 0.000 1.356 34 W HN 0.389 nan 8.180 nan 0.000 0.452 35 Y N 2.047 122.684 120.300 0.561 0.000 2.562 35 Y HA 0.646 5.196 4.550 -0.000 0.000 0.343 35 Y C 0.184 176.296 175.900 0.354 0.000 1.025 35 Y CA -1.637 56.701 58.100 0.397 0.000 1.082 35 Y CB 1.823 40.513 38.460 0.384 0.000 1.264 35 Y HN 0.315 nan 8.280 nan 0.000 0.478 36 R N 0.786 121.465 120.500 0.299 0.000 2.740 36 R HA 0.723 5.063 4.340 -0.001 0.000 0.282 36 R C -1.605 174.743 176.300 0.079 0.000 0.969 36 R CA -1.171 54.914 56.100 -0.026 0.000 0.918 36 R CB 2.144 32.203 30.300 -0.402 0.000 1.175 36 R HN 0.642 nan 8.270 nan 0.000 0.464 37 Q N 1.787 121.625 119.800 0.064 0.000 2.309 37 Q HA 0.275 4.615 4.340 -0.001 0.000 0.270 37 Q C -1.605 174.423 176.000 0.046 0.000 1.023 37 Q CA -0.483 55.377 55.803 0.096 0.000 0.758 37 Q CB 1.968 30.832 28.738 0.210 0.000 1.247 37 Q HN 0.642 nan 8.270 nan 0.000 0.455 38 D N 3.363 123.800 120.400 0.061 0.000 2.217 38 D HA 0.184 4.824 4.640 -0.001 0.000 0.243 38 D C -0.449 175.922 176.300 0.118 0.000 1.054 38 D CA -0.409 53.645 54.000 0.091 0.000 0.838 38 D CB 1.662 42.526 40.800 0.107 0.000 1.162 38 D HN 0.630 nan 8.370 nan 0.000 0.472 39 T N 1.053 115.664 114.554 0.095 0.000 2.708 39 T HA 0.326 4.676 4.350 -0.001 0.000 0.257 39 T C 1.261 176.002 174.700 0.069 0.000 1.002 39 T CA 0.247 62.393 62.100 0.077 0.000 1.269 39 T CB 0.146 69.065 68.868 0.084 0.000 0.966 39 T HN 0.741 nan 8.240 nan 0.000 0.534 40 G N 1.946 110.774 108.800 0.046 0.000 2.909 40 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.198 40 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.198 40 G C 0.122 175.004 174.900 -0.029 0.000 1.124 40 G CA -0.649 44.449 45.100 -0.004 0.000 0.796 40 G HN 0.657 nan 8.290 nan 0.000 0.489 41 H N 1.352 120.426 119.070 0.007 0.000 2.548 41 H HA 0.532 5.088 4.556 -0.000 0.000 0.366 41 H C 1.229 176.551 175.328 -0.010 0.000 1.433 41 H CA 0.901 56.953 56.048 0.006 0.000 1.443 41 H CB 0.878 30.651 29.762 0.019 0.000 1.594 41 H HN 0.500 nan 8.280 nan 0.000 0.608 42 G N -0.193 108.715 108.800 0.179 0.000 2.606 42 G HA2 0.322 4.282 3.960 -0.001 0.000 0.262 42 G HA3 0.322 4.282 3.960 -0.001 0.000 0.262 42 G C -0.832 174.090 174.900 0.036 0.000 1.394 42 G CA -0.586 44.545 45.100 0.051 0.000 1.044 42 G HN 0.401 nan 8.290 nan 0.000 0.553 43 L N 0.376 121.581 121.223 -0.031 0.000 2.260 43 L HA 0.530 4.870 4.340 -0.001 0.000 0.289 43 L C 0.320 177.255 176.870 0.108 0.000 1.057 43 L CA -0.278 54.547 54.840 -0.025 0.000 0.811 43 L CB 0.360 42.273 42.059 -0.244 0.000 1.184 43 L HN 0.391 nan 8.230 nan 0.000 0.429 44 R N 4.258 124.875 120.500 0.195 0.000 2.637 44 R HA 0.546 4.886 4.340 -0.001 0.000 0.291 44 R C -1.312 175.193 176.300 0.341 0.000 0.963 44 R CA -1.156 55.075 56.100 0.218 0.000 0.901 44 R CB 1.893 32.241 30.300 0.079 0.000 1.160 44 R HN 0.491 nan 8.270 nan 0.000 0.457 45 L N 3.590 124.981 121.223 0.280 0.000 2.290 45 L HA 0.287 4.627 4.340 -0.001 0.000 0.284 45 L C 0.345 177.233 176.870 0.031 0.000 1.078 45 L CA 0.433 55.333 54.840 0.100 0.000 0.815 45 L CB 0.821 42.907 42.059 0.045 0.000 1.162 45 L HN 0.725 nan 8.230 nan 0.000 0.435 46 I N 3.405 123.969 120.570 -0.010 0.000 2.499 46 I HA 0.117 4.286 4.170 -0.001 0.000 0.243 46 I C 0.220 176.198 176.117 -0.231 0.000 1.085 46 I CA 0.099 61.310 61.300 -0.148 0.000 1.422 46 I CB -0.005 37.838 38.000 -0.261 0.000 1.165 46 I HN 0.510 nan 8.210 nan 0.000 0.440 47 H N -1.082 118.084 119.070 0.160 0.000 3.012 47 H HA 0.425 4.980 4.556 -0.001 0.000 0.367 47 H C -1.612 173.975 175.328 0.431 0.000 1.211 47 H CA -0.583 55.609 56.048 0.239 0.000 1.139 47 H CB 2.281 32.145 29.762 0.170 0.000 1.838 47 H HN 0.030 nan 8.280 nan 0.000 0.550 48 Y N -1.002 119.451 120.300 0.255 0.000 2.677 48 Y HA 0.686 5.236 4.550 -0.000 0.000 0.334 48 Y C -0.992 174.671 175.900 -0.394 0.000 1.154 48 Y CA -1.131 56.893 58.100 -0.127 0.000 1.070 48 Y CB 1.646 39.932 38.460 -0.290 0.000 1.294 48 Y HN 0.479 nan 8.280 nan 0.000 0.475 49 S N -0.071 115.126 115.700 -0.839 0.000 2.546 49 S HA 0.439 4.909 4.470 -0.001 0.000 0.272 49 S C -1.405 172.858 174.600 -0.562 0.000 1.140 49 S CA -0.548 57.163 58.200 -0.816 0.000 0.920 49 S CB 0.511 63.163 63.200 -0.913 0.000 1.083 49 S HN 0.626 nan 8.310 nan 0.000 0.476 50 Y N 2.722 122.861 120.300 -0.267 0.000 2.482 50 Y HA 0.491 5.040 4.550 -0.001 0.000 0.270 50 Y C 1.450 177.265 175.900 -0.142 0.000 1.152 50 Y CA 0.193 58.200 58.100 -0.155 0.000 1.292 50 Y CB 0.394 38.808 38.460 -0.078 0.000 1.070 50 Y HN 0.870 nan 8.280 nan 0.000 0.528 51 G N -1.247 107.523 108.800 -0.051 0.000 2.355 51 G HA2 0.479 4.439 3.960 -0.001 0.000 0.296 51 G HA3 0.479 4.439 3.960 -0.001 0.000 0.296 51 G C -1.396 173.463 174.900 -0.068 0.000 1.507 51 G CA -0.591 44.484 45.100 -0.040 0.000 0.823 51 G HN 0.163 nan 8.290 nan 0.000 0.569 52 A N -0.572 122.222 122.820 -0.043 0.000 2.567 52 A HA 0.555 4.875 4.320 -0.001 0.000 0.240 52 A C 1.748 179.317 177.584 -0.024 0.000 1.053 52 A CA 1.815 53.834 52.037 -0.030 0.000 0.755 52 A CB -0.287 18.704 19.000 -0.015 0.000 0.978 52 A HN 2.882 nan 8.150 nan 0.000 0.507 53 G N 1.259 110.048 108.800 -0.018 0.000 2.179 53 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.260 53 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.260 53 G C 0.339 175.222 174.900 -0.029 0.000 0.977 53 G CA 0.953 46.044 45.100 -0.015 0.000 0.641 53 G HN 2.387 nan 8.290 nan 0.000 0.533 54 S N -1.043 114.624 115.700 -0.055 0.000 2.595 54 S HA 0.913 5.383 4.470 -0.001 0.000 0.281 54 S C -0.577 173.938 174.600 -0.141 0.000 1.117 54 S CA 0.514 58.667 58.200 -0.078 0.000 0.873 54 S CB 2.877 66.037 63.200 -0.066 0.000 1.108 54 S HN 1.825 nan 8.310 nan 0.000 0.477 55 T N -1.110 113.347 114.554 -0.162 0.000 2.868 55 T HA 0.773 5.123 4.350 -0.001 0.000 0.306 55 T C -1.853 172.663 174.700 -0.307 0.000 1.224 55 T CA -0.773 61.196 62.100 -0.217 0.000 1.012 55 T CB 2.014 70.849 68.868 -0.055 0.000 1.221 55 T HN 0.685 nan 8.240 nan 0.000 0.499 56 E N 0.979 120.879 120.200 -0.499 0.000 2.340 56 E HA 0.379 4.729 4.350 -0.001 0.000 0.273 56 E C -0.951 175.519 176.600 -0.218 0.000 0.891 56 E CA -1.023 55.076 56.400 -0.501 0.000 0.757 56 E CB 2.444 31.568 29.700 -0.959 0.000 1.231 56 E HN 0.649 nan 8.360 nan 0.000 0.439 57 K N 0.820 121.231 120.400 0.018 0.000 2.350 57 K HA 0.340 4.660 4.320 -0.001 0.000 0.279 57 K C 0.610 177.302 176.600 0.154 0.000 1.027 57 K CA -0.009 56.349 56.287 0.118 0.000 0.969 57 K CB 0.812 33.365 32.500 0.089 0.000 0.954 57 K HN 0.616 nan 8.250 nan 0.000 0.474 58 G N 1.439 110.304 108.800 0.107 0.000 2.882 58 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.164 58 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.164 58 G C 0.196 175.142 174.900 0.078 0.000 1.429 58 G CA -0.200 45.020 45.100 0.199 0.000 1.059 58 G HN 0.544 nan 8.290 nan 0.000 0.581 59 D N -0.064 120.369 120.400 0.055 0.000 2.162 59 D HA -0.028 4.612 4.640 -0.001 0.000 0.203 59 D C 1.394 177.711 176.300 0.028 0.000 0.967 59 D CA 0.952 54.981 54.000 0.049 0.000 0.840 59 D CB 0.153 40.990 40.800 0.063 0.000 0.972 59 D HN 0.381 nan 8.370 nan 0.000 0.482 60 I N -2.039 118.533 120.570 0.004 0.000 2.905 60 I HA 0.306 4.476 4.170 -0.001 0.000 0.297 60 I C -2.226 173.890 176.117 -0.001 0.000 1.358 60 I CA -1.625 59.687 61.300 0.019 0.000 0.975 60 I CB 1.828 39.850 38.000 0.036 0.000 1.857 60 I HN -0.319 nan 8.210 nan 0.000 0.612 61 P HA -0.032 nan 4.420 nan 0.000 0.225 61 P C -0.156 177.243 177.300 0.164 0.000 1.156 61 P CA 0.558 63.562 63.100 -0.161 0.000 0.787 61 P CB 0.038 31.611 31.700 -0.211 0.000 0.802 62 D N 1.496 121.981 120.400 0.142 0.000 2.520 62 D HA 0.253 4.893 4.640 -0.001 0.000 0.243 62 D C 1.442 177.783 176.300 0.069 0.000 1.160 62 D CA 1.724 55.791 54.000 0.112 0.000 0.877 62 D CB -0.204 40.635 40.800 0.065 0.000 1.150 62 D HN 0.246 nan 8.370 nan 0.000 0.494 66 K N 1.241 121.698 120.400 0.094 0.000 2.395 66 K HA 0.983 5.303 4.320 -0.001 0.000 0.247 66 K C -1.226 175.183 176.600 -0.318 0.000 0.973 66 K CA -1.231 54.966 56.287 -0.150 0.000 0.828 66 K CB 2.761 35.193 32.500 -0.113 0.000 1.272 66 K HN 0.667 nan 8.250 nan 0.000 0.439 67 A N 0.689 123.233 122.820 -0.461 0.000 2.475 67 A HA 0.731 5.050 4.320 -0.001 0.000 0.301 67 A C -1.188 176.295 177.584 -0.168 0.000 1.059 67 A CA -0.676 51.133 52.037 -0.381 0.000 0.710 67 A CB 1.568 20.316 19.000 -0.420 0.000 1.288 67 A HN 0.661 nan 8.150 nan 0.000 0.408 68 S N 0.399 116.057 115.700 -0.070 0.000 2.536 68 S HA 0.750 5.220 4.470 -0.001 0.000 0.271 68 S C -0.899 173.824 174.600 0.205 0.000 1.134 68 S CA -0.802 57.421 58.200 0.039 0.000 0.897 68 S CB 1.846 65.043 63.200 -0.005 0.000 1.094 68 S HN 0.971 nan 8.310 nan 0.000 0.473 69 R N 2.521 123.132 120.500 0.184 0.000 2.494 69 R HA 0.499 4.839 4.340 -0.001 0.000 0.284 69 R C -2.251 174.096 176.300 0.078 0.000 1.525 69 R CA -1.898 54.313 56.100 0.185 0.000 1.460 69 R CB 0.864 31.210 30.300 0.077 0.000 1.134 69 R HN 0.533 nan 8.270 nan 0.000 0.592 70 P HA 0.036 nan 4.420 nan 0.000 0.236 70 P C -0.657 176.661 177.300 0.030 0.000 1.177 70 P CA 0.546 63.670 63.100 0.040 0.000 0.773 70 P CB 0.498 32.220 31.700 0.036 0.000 0.878 71 S N -2.475 113.246 115.700 0.035 0.000 2.672 71 S HA 0.280 4.750 4.470 -0.001 0.000 0.271 71 S C 0.801 175.409 174.600 0.013 0.000 1.171 71 S CA -0.589 57.622 58.200 0.019 0.000 0.817 71 S CB 1.432 64.645 63.200 0.022 0.000 1.150 71 S HN -0.180 nan 8.310 nan 0.000 0.478 72 Q N 0.497 120.298 119.800 0.002 0.000 2.124 72 Q HA -0.044 4.295 4.340 -0.001 0.000 0.202 72 Q C 1.363 177.363 176.000 0.000 0.000 0.977 72 Q CA 2.340 58.138 55.803 -0.007 0.000 0.850 72 Q CB -0.355 28.377 28.738 -0.009 0.000 0.901 72 Q HN 0.754 nan 8.270 nan 0.000 0.429 73 E N -0.101 120.106 120.200 0.012 0.000 2.158 73 E HA -0.016 4.333 4.350 -0.001 0.000 0.191 73 E C -0.003 176.630 176.600 0.054 0.000 0.982 73 E CA 0.486 56.898 56.400 0.020 0.000 0.823 73 E CB 0.148 29.858 29.700 0.018 0.000 0.766 73 E HN 0.346 nan 8.360 nan 0.000 0.468 74 Q N -0.296 119.551 119.800 0.078 0.000 2.312 74 Q HA 0.414 4.754 4.340 -0.001 0.000 0.263 74 Q C -1.554 174.593 176.000 0.245 0.000 0.995 74 Q CA -0.627 55.257 55.803 0.136 0.000 0.853 74 Q CB 0.805 29.604 28.738 0.102 0.000 1.300 74 Q HN 0.042 nan 8.270 nan 0.000 0.448 75 F N 2.317 122.322 119.950 0.092 0.000 2.612 75 F HA 0.491 5.017 4.527 -0.001 0.000 0.332 75 F C -1.314 174.716 175.800 0.384 0.000 1.167 75 F CA -0.635 57.458 58.000 0.155 0.000 0.970 75 F CB 1.600 40.639 39.000 0.065 0.000 1.234 75 F HN 0.447 nan 8.300 nan 0.000 0.453 76 S N 5.626 121.370 115.700 0.074 0.000 2.549 76 S HA 0.707 5.177 4.470 -0.001 0.000 0.297 76 S C -1.312 173.034 174.600 -0.424 0.000 1.115 76 S CA -0.591 57.566 58.200 -0.071 0.000 1.059 76 S CB 1.922 65.087 63.200 -0.058 0.000 1.046 76 S HN 0.586 nan 8.310 nan 0.000 0.506 77 L N 3.349 124.173 121.223 -0.664 0.000 2.305 77 L HA 0.648 4.988 4.340 -0.001 0.000 0.284 77 L C -1.520 175.067 176.870 -0.472 0.000 1.013 77 L CA -0.282 54.072 54.840 -0.811 0.000 0.819 77 L CB 0.681 41.792 42.059 -1.579 0.000 1.227 77 L HN 0.581 nan 8.230 nan 0.000 0.417 78 I N 5.786 126.187 120.570 -0.281 0.000 2.406 78 I HA 0.375 4.545 4.170 -0.001 0.000 0.290 78 I C -1.072 174.971 176.117 -0.122 0.000 0.999 78 I CA -0.423 60.764 61.300 -0.188 0.000 1.124 78 I CB 1.680 39.592 38.000 -0.147 0.000 1.289 78 I HN 0.341 nan 8.210 nan 0.000 0.441 79 L N 6.836 127.972 121.223 -0.145 0.000 2.301 79 L HA 0.377 4.717 4.340 -0.001 0.000 0.278 79 L C 1.281 178.071 176.870 -0.132 0.000 1.022 79 L CA -0.075 54.667 54.840 -0.164 0.000 0.854 79 L CB 0.674 42.618 42.059 -0.191 0.000 1.226 79 L HN 0.500 nan 8.230 nan 0.000 0.429 80 E N 3.042 123.171 120.200 -0.118 0.000 2.051 80 E HA -0.001 4.349 4.350 -0.001 0.000 0.192 80 E C 0.162 176.713 176.600 -0.082 0.000 0.991 80 E CA 1.287 57.633 56.400 -0.089 0.000 0.799 80 E CB 0.240 29.895 29.700 -0.074 0.000 0.748 80 E HN 0.425 nan 8.360 nan 0.000 0.449 81 L N 0.810 121.978 121.223 -0.093 0.000 2.492 81 L HA 0.394 4.734 4.340 -0.001 0.000 0.258 81 L C -0.523 176.295 176.870 -0.086 0.000 1.028 81 L CA -0.787 54.009 54.840 -0.074 0.000 0.900 81 L CB 1.578 43.602 42.059 -0.057 0.000 1.191 81 L HN -0.137 nan 8.230 nan 0.000 0.459 82 A N 1.884 124.656 122.820 -0.079 0.000 2.540 82 A HA 0.461 4.781 4.320 -0.001 0.000 0.239 82 A C 0.625 178.182 177.584 -0.044 0.000 1.061 82 A CA 0.416 52.409 52.037 -0.073 0.000 0.758 82 A CB 0.080 19.049 19.000 -0.052 0.000 0.991 82 A HN 0.654 nan 8.150 nan 0.000 0.502 83 T N 0.260 114.792 114.554 -0.037 0.000 2.907 83 T HA 0.620 4.970 4.350 -0.001 0.000 0.292 83 T C -2.293 172.428 174.700 0.035 0.000 1.043 83 T CA -1.846 60.251 62.100 -0.005 0.000 1.003 83 T CB 1.802 70.661 68.868 -0.014 0.000 1.084 83 T HN 0.228 nan 8.240 nan 0.000 0.483 84 P HA -0.183 nan 4.420 nan 0.000 0.217 84 P C 1.779 179.140 177.300 0.102 0.000 1.148 84 P CA 1.569 64.725 63.100 0.094 0.000 0.834 84 P CB -0.110 31.651 31.700 0.103 0.000 0.783 85 S N -1.260 114.488 115.700 0.080 0.000 2.507 85 S HA -0.160 4.310 4.470 -0.001 0.000 0.235 85 S C 1.647 176.315 174.600 0.114 0.000 0.988 85 S CA 0.818 59.069 58.200 0.086 0.000 0.944 85 S CB -0.981 62.257 63.200 0.062 0.000 0.762 85 S HN 0.293 nan 8.310 nan 0.000 0.526 86 Q N 0.739 120.615 119.800 0.126 0.000 2.319 86 Q HA 0.170 4.509 4.340 -0.001 0.000 0.202 86 Q C -0.267 175.902 176.000 0.282 0.000 0.896 86 Q CA 0.020 55.961 55.803 0.230 0.000 0.942 86 Q CB 0.236 29.061 28.738 0.146 0.000 1.083 86 Q HN 0.388 nan 8.270 nan 0.000 0.510 87 T N 1.104 115.773 114.554 0.190 0.000 2.793 87 T HA 0.205 4.555 4.350 -0.001 0.000 0.289 87 T C -0.153 174.631 174.700 0.140 0.000 0.956 87 T CA 0.362 62.574 62.100 0.187 0.000 1.177 87 T CB 0.503 69.470 68.868 0.165 0.000 0.897 87 T HN 0.070 nan 8.240 nan 0.000 0.533 88 S N 2.225 117.992 115.700 0.113 0.000 2.669 88 S HA 0.500 4.970 4.470 -0.001 0.000 0.266 88 S C -1.666 172.860 174.600 -0.124 0.000 1.149 88 S CA -0.749 57.399 58.200 -0.087 0.000 0.842 88 S CB 0.830 63.814 63.200 -0.361 0.000 1.160 88 S HN 0.380 nan 8.310 nan 0.000 0.487 89 V N 2.785 122.569 119.914 -0.216 0.000 2.384 89 V HA 0.520 4.639 4.120 -0.001 0.000 0.287 89 V C -1.405 174.510 176.094 -0.298 0.000 1.020 89 V CA -0.396 61.793 62.300 -0.185 0.000 0.850 89 V CB 0.657 32.402 31.823 -0.130 0.000 0.987 89 V HN 0.742 nan 8.190 nan 0.000 0.436 90 Y N 4.373 124.583 120.300 -0.151 0.000 2.323 90 Y HA 0.666 5.215 4.550 -0.000 0.000 0.331 90 Y C -0.276 175.602 175.900 -0.036 0.000 1.092 90 Y CA -0.652 57.486 58.100 0.063 0.000 1.150 90 Y CB 1.310 39.859 38.460 0.148 0.000 1.200 90 Y HN 0.498 nan 8.280 nan 0.000 0.472 91 F N 1.814 122.105 119.950 0.569 0.000 2.507 91 F HA 0.507 5.034 4.527 -0.001 0.000 0.325 91 F C -0.086 175.867 175.800 0.255 0.000 1.116 91 F CA -0.941 57.311 58.000 0.419 0.000 0.930 91 F CB 1.267 40.512 39.000 0.407 0.000 1.146 91 F HN 0.480 nan 8.300 nan 0.000 0.447 92 c N 2.921 121.510 118.600 -0.017 0.000 2.358 92 c HA 0.975 5.544 4.570 -0.001 0.000 0.354 92 c C -0.329 173.730 174.090 -0.051 0.000 1.183 92 c CA -0.103 55.921 56.329 -0.508 0.000 2.150 92 c CB 0.172 42.148 42.510 -0.890 0.000 2.361 92 c HN 1.004 nan 8.230 nan 0.000 0.535 93 A N 2.836 125.618 122.820 -0.063 0.000 2.572 93 A HA 0.849 5.169 4.320 -0.001 0.000 0.295 93 A C -0.595 177.048 177.584 0.097 0.000 1.072 93 A CA 0.028 51.990 52.037 -0.126 0.000 0.691 93 A CB 1.467 20.104 19.000 -0.604 0.000 1.291 93 A HN 1.771 nan 8.150 nan 0.000 0.404 94 S N 0.033 115.819 115.700 0.143 0.000 2.634 94 S HA 0.989 5.458 4.470 -0.001 0.000 0.296 94 S C 0.229 174.956 174.600 0.212 0.000 1.104 94 S CA 0.428 58.769 58.200 0.237 0.000 0.920 94 S CB 1.687 65.081 63.200 0.323 0.000 1.111 94 S HN 2.781 nan 8.310 nan 0.000 0.493 95 G N 0.607 109.410 108.800 0.005 0.000 2.286 95 G HA2 0.407 4.367 3.960 -0.001 0.000 0.118 95 G HA3 0.407 4.367 3.960 -0.001 0.000 0.118 95 G C 0.124 174.885 174.900 -0.232 0.000 1.267 95 G CA -0.043 44.788 45.100 -0.447 0.000 1.171 95 G HN 1.433 nan 8.290 nan 0.000 0.465 96 G N -0.182 108.540 108.800 -0.131 0.000 2.509 96 G HA2 0.645 4.605 3.960 -0.001 0.000 0.269 96 G HA3 0.645 4.605 3.960 -0.001 0.000 0.269 96 G C 0.912 175.844 174.900 0.053 0.000 1.416 96 G CA 0.610 45.677 45.100 -0.055 0.000 1.052 96 G HN 1.669 nan 8.290 nan 0.000 0.542 97 G N -0.985 107.812 108.800 -0.004 0.000 2.559 97 G HA2 0.297 4.257 3.960 -0.001 0.000 0.235 97 G HA3 0.297 4.257 3.960 -0.001 0.000 0.235 97 G C 0.443 175.291 174.900 -0.086 0.000 1.266 97 G CA -0.451 44.654 45.100 0.008 0.000 0.847 97 G HN 0.515 nan 8.290 nan 0.000 0.583 98 R N 0.986 121.482 120.500 -0.006 0.000 2.480 98 R HA 0.176 4.516 4.340 -0.001 0.000 0.303 98 R C 1.523 177.630 176.300 -0.322 0.000 0.985 98 R CA 1.381 57.380 56.100 -0.168 0.000 1.051 98 R CB -0.268 29.918 30.300 -0.190 0.000 0.935 98 R HN 1.297 nan 8.270 nan 0.000 0.410 99 G N 2.484 110.948 108.800 -0.560 0.000 2.212 99 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.266 99 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.266 99 G C 0.183 174.620 174.900 -0.771 0.000 0.978 99 G CA 0.636 45.306 45.100 -0.717 0.000 0.632 99 G HN 0.633 nan 8.290 nan 0.000 0.537 100 S N 0.458 115.820 115.700 -0.563 0.000 3.729 100 S HA 0.550 5.019 4.470 -0.001 0.000 0.235 100 S C 1.395 175.778 174.600 -0.363 0.000 1.367 100 S CA -0.266 57.731 58.200 -0.339 0.000 0.907 100 S CB -0.272 62.811 63.200 -0.195 0.000 1.471 100 S HN 0.308 nan 8.310 nan 0.000 0.476 101 Y N 2.576 122.800 120.300 -0.126 0.000 2.352 101 Y HA 0.131 4.681 4.550 -0.000 0.000 0.292 101 Y C 1.867 177.679 175.900 -0.147 0.000 1.136 101 Y CA 0.556 58.581 58.100 -0.124 0.000 1.227 101 Y CB -0.866 37.541 38.460 -0.089 0.000 0.991 101 Y HN 0.727 nan 8.280 nan 0.000 0.545 106 Q N 0.228 119.808 119.800 -0.368 0.000 2.235 106 Q HA 0.548 4.888 4.340 -0.001 0.000 0.256 106 Q C -1.003 174.635 176.000 -0.603 0.000 0.951 106 Q CA -0.361 55.214 55.803 -0.380 0.000 0.890 106 Q CB 1.524 30.028 28.738 -0.389 0.000 1.279 106 Q HN -0.073 nan 8.270 nan 0.000 0.444 107 F N 1.397 121.303 119.950 -0.075 0.000 2.460 107 F HA 0.408 4.935 4.527 -0.000 0.000 0.341 107 F C -0.652 175.128 175.800 -0.033 0.000 1.130 107 F CA -0.592 57.437 58.000 0.047 0.000 0.962 107 F CB 0.835 39.903 39.000 0.114 0.000 1.171 107 F HN 0.409 nan 8.300 nan 0.000 0.436 108 F N 1.314 121.359 119.950 0.157 0.000 2.379 108 F HA 0.622 5.149 4.527 -0.000 0.000 0.332 108 F C 1.082 176.985 175.800 0.170 0.000 1.096 108 F CA -0.438 57.643 58.000 0.135 0.000 1.105 108 F CB 1.078 40.087 39.000 0.014 0.000 1.189 108 F HN 0.525 nan 8.300 nan 0.000 0.515 109 G N 1.669 110.674 108.800 0.342 0.000 2.588 109 G HA2 0.306 4.266 3.960 -0.001 0.000 0.281 109 G HA3 0.306 4.266 3.960 -0.001 0.000 0.281 109 G C -1.900 173.202 174.900 0.338 0.000 1.236 109 G CA -1.004 44.248 45.100 0.252 0.000 0.969 109 G HN 0.473 nan 8.290 nan 0.000 0.504 110 P HA 0.144 nan 4.420 nan 0.000 0.236 110 P C 0.846 178.229 177.300 0.138 0.000 1.177 110 P CA 1.183 64.397 63.100 0.190 0.000 0.773 110 P CB 0.184 31.945 31.700 0.101 0.000 0.878 111 G N -0.968 107.837 108.800 0.008 0.000 2.692 111 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.686 111 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.686 111 G C -1.007 173.768 174.900 -0.207 0.000 1.243 111 G CA -0.718 44.118 45.100 -0.440 0.000 0.782 111 G HN 0.160 nan 8.290 nan 0.000 0.625 112 T N 1.695 116.129 114.554 -0.201 0.000 2.928 112 T HA 0.603 4.953 4.350 -0.001 0.000 0.296 112 T C 0.194 174.827 174.700 -0.111 0.000 1.000 112 T CA -0.738 61.303 62.100 -0.098 0.000 0.989 112 T CB 1.248 70.134 68.868 0.031 0.000 1.005 112 T HN 0.683 nan 8.240 nan 0.000 0.442 113 R N 2.196 122.557 120.500 -0.232 0.000 2.221 113 R HA 0.590 4.930 4.340 -0.001 0.000 0.327 113 R C -0.922 175.218 176.300 -0.266 0.000 1.033 113 R CA -0.802 55.101 56.100 -0.329 0.000 0.887 113 R CB 0.810 30.677 30.300 -0.721 0.000 1.057 113 R HN 0.313 nan 8.270 nan 0.000 0.455 114 L N 2.332 123.557 121.223 0.003 0.000 2.349 114 L HA 0.479 4.819 4.340 -0.001 0.000 0.278 114 L C -0.726 176.264 176.870 0.199 0.000 0.996 114 L CA 0.172 55.077 54.840 0.108 0.000 0.825 114 L CB 2.167 44.296 42.059 0.116 0.000 1.243 114 L HN 0.532 nan 8.230 nan 0.000 0.412 115 T N 4.290 118.986 114.554 0.237 0.000 2.768 115 T HA 0.947 5.297 4.350 -0.001 0.000 0.268 115 T C -1.280 173.491 174.700 0.118 0.000 0.969 115 T CA -0.305 61.904 62.100 0.183 0.000 1.008 115 T CB 1.500 70.423 68.868 0.091 0.000 1.371 115 T HN 0.655 nan 8.240 nan 0.000 0.587 116 L N -1.982 119.305 121.223 0.106 0.000 3.067 116 L HA 0.427 4.767 4.340 -0.001 0.000 0.252 116 L C 0.313 177.224 176.870 0.068 0.000 0.984 116 L CA -0.791 54.130 54.840 0.135 0.000 1.032 116 L CB 0.541 42.723 42.059 0.205 0.000 1.505 116 L HN 0.543 nan 8.230 nan 0.000 0.408 117 E N -0.442 119.780 120.200 0.037 0.000 2.150 117 E HA 0.025 4.374 4.350 -0.001 0.000 0.193 117 E C -0.147 176.428 176.600 -0.041 0.000 0.985 117 E CA 1.510 57.902 56.400 -0.014 0.000 0.814 117 E CB 0.177 29.848 29.700 -0.048 0.000 0.752 117 E HN 0.577 nan 8.360 nan 0.000 0.466 118 D N -1.112 119.258 120.400 -0.050 0.000 2.927 118 D HA 0.104 4.744 4.640 -0.001 0.000 0.219 118 D C 0.413 176.692 176.300 -0.036 0.000 1.248 118 D CA -0.382 53.575 54.000 -0.072 0.000 0.861 118 D CB 1.673 42.403 40.800 -0.117 0.000 1.677 118 D HN -0.075 nan 8.370 nan 0.000 0.511 119 L N 2.413 123.601 121.223 -0.059 0.000 2.265 119 L HA -0.073 4.267 4.340 -0.001 0.000 0.215 119 L C 2.210 179.127 176.870 0.078 0.000 1.117 119 L CA 0.877 55.732 54.840 0.026 0.000 0.782 119 L CB -0.064 41.994 42.059 -0.002 0.000 0.914 119 L HN 0.254 nan 8.230 nan 0.000 0.441 120 R N -0.285 120.137 120.500 -0.131 0.000 2.328 120 R HA -0.138 4.202 4.340 -0.001 0.000 0.207 120 R C 1.919 178.317 176.300 0.164 0.000 1.056 120 R CA 0.565 56.667 56.100 0.005 0.000 1.016 120 R CB -0.108 30.098 30.300 -0.157 0.000 0.872 120 R HN 0.550 nan 8.270 nan 0.000 0.471 121 Q N 0.138 120.008 119.800 0.116 0.000 2.435 121 Q HA 0.021 4.361 4.340 -0.001 0.000 0.207 121 Q C 0.163 176.388 176.000 0.376 0.000 0.956 121 Q CA 0.294 56.172 55.803 0.125 0.000 0.917 121 Q CB 0.382 29.108 28.738 -0.019 0.000 0.997 121 Q HN 0.069 nan 8.270 nan 0.000 0.497 122 V N 2.334 122.498 119.914 0.418 0.000 2.450 122 V HA 0.025 4.145 4.120 -0.001 0.000 0.281 122 V C 0.078 176.404 176.094 0.387 0.000 1.019 122 V CA 0.594 63.170 62.300 0.460 0.000 1.062 122 V CB 0.620 32.690 31.823 0.412 0.000 0.979 122 V HN 0.133 nan 8.190 nan 0.000 0.477 123 T N 8.019 122.794 114.554 0.368 0.000 2.937 123 T HA 0.408 4.758 4.350 -0.001 0.000 0.297 123 T C -2.713 171.845 174.700 -0.237 0.000 0.991 123 T CA -1.066 61.104 62.100 0.117 0.000 0.990 123 T CB 2.246 71.202 68.868 0.147 0.000 0.991 123 T HN 0.424 nan 8.240 nan 0.000 0.440 124 P HA 0.325 nan 4.420 nan 0.000 0.274 124 P C -2.697 174.339 177.300 -0.440 0.000 1.246 124 P CA -1.531 60.882 63.100 -1.145 0.000 0.795 124 P CB -0.216 31.064 31.700 -0.700 0.000 1.006 125 P HA 0.253 nan 4.420 nan 0.000 0.278 125 P C -0.641 176.641 177.300 -0.031 0.000 1.258 125 P CA -0.431 62.661 63.100 -0.014 0.000 0.811 125 P CB 0.902 32.573 31.700 -0.049 0.000 1.063 126 K N 0.853 121.287 120.400 0.056 0.000 2.183 126 K HA 0.421 4.741 4.320 -0.001 0.000 0.274 126 K C -1.245 175.380 176.600 0.041 0.000 1.009 126 K CA -0.647 55.659 56.287 0.032 0.000 0.888 126 K CB 0.618 33.150 32.500 0.053 0.000 1.078 126 K HN 0.183 nan 8.250 nan 0.000 0.459 127 V N 3.161 123.071 119.914 -0.006 0.000 2.487 127 V HA 0.386 4.505 4.120 -0.001 0.000 0.298 127 V C -0.783 175.283 176.094 -0.048 0.000 1.028 127 V CA -0.693 61.592 62.300 -0.025 0.000 0.860 127 V CB 1.673 33.445 31.823 -0.084 0.000 0.991 127 V HN 0.864 nan 8.190 nan 0.000 0.427 128 S N 4.827 120.504 115.700 -0.038 0.000 2.632 128 S HA 0.808 5.277 4.470 -0.001 0.000 0.289 128 S C -0.938 173.507 174.600 -0.259 0.000 1.115 128 S CA -0.753 57.342 58.200 -0.175 0.000 0.889 128 S CB 2.032 65.080 63.200 -0.254 0.000 1.116 128 S HN 0.507 nan 8.310 nan 0.000 0.486 129 L N 1.982 122.940 121.223 -0.442 0.000 2.341 129 L HA 0.694 5.034 4.340 -0.001 0.000 0.278 129 L C -1.526 175.009 176.870 -0.558 0.000 1.005 129 L CA -0.438 54.229 54.840 -0.289 0.000 0.818 129 L CB 1.016 43.023 42.059 -0.086 0.000 1.259 129 L HN 0.576 nan 8.230 nan 0.000 0.418 130 F N 0.186 120.168 119.950 0.053 0.000 2.629 130 F HA 0.461 4.988 4.527 -0.001 0.000 0.316 130 F C -0.072 175.727 175.800 -0.001 0.000 1.081 130 F CA -0.785 57.241 58.000 0.043 0.000 0.954 130 F CB 1.943 40.965 39.000 0.035 0.000 1.337 130 F HN 0.341 nan 8.300 nan 0.000 0.474 131 E N 2.502 122.837 120.200 0.225 0.000 2.158 131 E HA 0.459 4.808 4.350 -0.001 0.000 0.271 131 E C -2.587 174.064 176.600 0.084 0.000 0.911 131 E CA -2.168 54.278 56.400 0.076 0.000 0.767 131 E CB 1.501 31.287 29.700 0.144 0.000 1.120 131 E HN 0.237 nan 8.360 nan 0.000 0.405 132 P HA 0.089 nan 4.420 nan 0.000 0.277 132 P C -0.991 176.322 177.300 0.022 0.000 1.240 132 P CA -0.560 62.547 63.100 0.012 0.000 0.798 132 P CB 1.361 33.049 31.700 -0.021 0.000 0.979 133 S N -0.031 115.682 115.700 0.022 0.000 2.480 133 S HA 0.473 4.943 4.470 -0.001 0.000 0.286 133 S C 1.188 175.798 174.600 0.017 0.000 1.180 133 S CA -0.214 58.004 58.200 0.030 0.000 1.075 133 S CB 0.325 63.544 63.200 0.031 0.000 0.996 133 S HN 0.496 nan 8.310 nan 0.000 0.487 134 K N 3.321 123.736 120.400 0.024 0.000 2.243 134 K HA 0.307 4.627 4.320 -0.001 0.000 0.201 134 K C 2.253 178.863 176.600 0.017 0.000 1.051 134 K CA 1.332 57.629 56.287 0.017 0.000 0.970 134 K CB -1.189 31.326 32.500 0.025 0.000 0.755 134 K HN 0.943 nan 8.250 nan 0.000 0.465 135 A N 1.557 124.390 122.820 0.022 0.000 1.948 135 A HA -0.247 4.073 4.320 -0.001 0.000 0.220 135 A C 2.157 179.748 177.584 0.012 0.000 1.177 135 A CA 1.884 53.932 52.037 0.019 0.000 0.636 135 A CB -0.374 18.640 19.000 0.024 0.000 0.815 135 A HN 0.706 nan 8.150 nan 0.000 0.449 136 E N -0.732 119.473 120.200 0.009 0.000 2.204 136 E HA -0.036 4.313 4.350 -0.001 0.000 0.195 136 E C 0.471 177.071 176.600 0.000 0.000 0.990 136 E CA 0.941 57.343 56.400 0.003 0.000 0.821 136 E CB -0.244 29.456 29.700 -0.001 0.000 0.750 136 E HN 0.884 nan 8.360 nan 0.000 0.477 137 I N -5.283 115.287 120.570 0.000 0.000 2.785 137 I HA 0.498 4.667 4.170 -0.001 0.000 0.302 137 I C 0.560 176.677 176.117 0.000 0.000 1.069 137 I CA -0.855 60.444 61.300 -0.002 0.000 1.045 137 I CB 1.961 39.958 38.000 -0.005 0.000 1.236 137 I HN -0.334 nan 8.210 nan 0.000 0.429 138 A N 3.186 126.005 122.820 -0.001 0.000 2.067 138 A HA 0.030 4.350 4.320 -0.001 0.000 0.217 138 A C 0.935 178.519 177.584 -0.000 0.000 1.156 138 A CA 0.732 52.770 52.037 0.000 0.000 0.683 138 A CB -0.735 18.265 19.000 -0.000 0.000 0.808 138 A HN 0.905 nan 8.150 nan 0.000 0.455 139 N N 0.099 118.798 118.700 -0.003 0.000 2.478 139 N HA 0.127 4.866 4.740 -0.001 0.000 0.275 139 N C -0.468 175.039 175.510 -0.005 0.000 1.221 139 N CA -0.604 52.444 53.050 -0.004 0.000 0.979 139 N CB 0.632 39.115 38.487 -0.007 0.000 1.202 139 N HN 0.055 nan 8.380 nan 0.000 0.564 140 K N 0.561 120.957 120.400 -0.006 0.000 2.447 140 K HA -0.133 4.187 4.320 -0.001 0.000 0.281 140 K C 1.007 177.598 176.600 -0.016 0.000 1.031 140 K CA 0.554 56.836 56.287 -0.008 0.000 1.019 140 K CB 0.304 32.799 32.500 -0.009 0.000 0.918 140 K HN 0.876 nan 8.250 nan 0.000 0.476 141 Q N 2.133 121.925 119.800 -0.014 0.000 1.801 141 Q HA -0.454 3.885 4.340 -0.001 0.000 0.175 141 Q C 0.278 176.257 176.000 -0.035 0.000 2.936 141 Q CA 3.004 58.794 55.803 -0.023 0.000 0.206 141 Q CB -1.579 27.135 28.738 -0.040 0.000 0.263 141 Q HN 0.831 nan 8.270 nan 0.000 0.367 142 K N -0.533 119.840 120.400 -0.044 0.000 3.343 142 K HA 0.386 4.706 4.320 -0.001 0.000 0.280 142 K C 0.676 177.231 176.600 -0.074 0.000 1.330 142 K CA 1.534 57.792 56.287 -0.048 0.000 0.824 142 K CB -2.668 29.812 32.500 -0.034 0.000 1.603 142 K HN 2.480 nan 8.250 nan 0.000 0.518 143 A N -2.648 120.110 122.820 -0.103 0.000 2.435 143 A HA 0.166 4.485 4.320 -0.001 0.000 0.686 143 A C 1.495 178.940 177.584 -0.232 0.000 0.138 143 A CA 1.058 52.997 52.037 -0.163 0.000 0.024 143 A CB -2.058 16.850 19.000 -0.153 0.000 3.974 143 A HN 1.688 nan 8.150 nan 0.000 0.548 144 T N 1.202 115.548 114.554 -0.346 0.000 2.622 144 T HA 0.069 4.418 4.350 -0.001 0.000 0.266 144 T C 1.110 175.432 174.700 -0.630 0.000 1.047 144 T CA 1.786 63.557 62.100 -0.549 0.000 1.159 144 T CB -0.282 68.159 68.868 -0.712 0.000 0.863 144 T HN 0.610 nan 8.240 nan 0.000 0.422 145 L N 0.427 121.301 121.223 -0.581 0.000 2.341 145 L HA 0.643 4.983 4.340 -0.001 0.000 0.267 145 L C -1.083 175.730 176.870 -0.094 0.000 1.009 145 L CA -1.011 53.595 54.840 -0.390 0.000 0.819 145 L CB 2.494 44.275 42.059 -0.463 0.000 1.323 145 L HN -0.071 nan 8.230 nan 0.000 0.425 146 V N 0.976 120.963 119.914 0.122 0.000 2.540 146 V HA 0.350 4.469 4.120 -0.001 0.000 0.302 146 V C -0.768 175.553 176.094 0.379 0.000 1.035 146 V CA -0.631 61.823 62.300 0.256 0.000 0.873 146 V CB 1.978 33.913 31.823 0.186 0.000 0.992 146 V HN 0.873 nan 8.190 nan 0.000 0.428 147 c N 6.935 125.762 118.600 0.379 0.000 2.351 147 c HA 0.836 5.406 4.570 -0.001 0.000 0.326 147 c C -0.765 173.428 174.090 0.172 0.000 1.272 147 c CA -0.552 55.870 56.329 0.155 0.000 1.650 147 c CB 0.423 42.779 42.510 -0.256 0.000 2.257 147 c HN 0.823 nan 8.230 nan 0.000 0.505 148 L N 5.926 127.269 121.223 0.200 0.000 2.349 148 L HA 0.749 5.089 4.340 -0.001 0.000 0.278 148 L C 0.054 177.022 176.870 0.164 0.000 0.996 148 L CA 0.072 55.043 54.840 0.219 0.000 0.825 148 L CB 1.483 43.738 42.059 0.328 0.000 1.243 148 L HN 0.903 nan 8.230 nan 0.000 0.412 149 A N 5.862 128.786 122.820 0.173 0.000 2.288 149 A HA 0.926 5.246 4.320 -0.001 0.000 0.320 149 A C -0.552 177.272 177.584 0.401 0.000 1.217 149 A CA -0.531 51.633 52.037 0.211 0.000 0.840 149 A CB 0.565 19.631 19.000 0.111 0.000 1.179 149 A HN 0.782 nan 8.150 nan 0.000 0.504 150 R N 0.875 121.597 120.500 0.371 0.000 2.734 150 R HA 0.733 5.072 4.340 -0.001 0.000 0.271 150 R C 0.405 176.832 176.300 0.211 0.000 1.021 150 R CA -0.449 55.805 56.100 0.257 0.000 0.893 150 R CB 0.769 31.142 30.300 0.121 0.000 1.244 150 R HN 1.938 nan 8.270 nan 0.000 0.464 151 G N 0.324 109.156 108.800 0.055 0.000 2.160 151 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.244 151 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.244 151 G C -0.422 174.556 174.900 0.131 0.000 1.022 151 G CA 0.641 45.772 45.100 0.051 0.000 0.741 151 G HN 0.623 nan 8.290 nan 0.000 0.508 152 F N -1.796 118.259 119.950 0.175 0.000 2.483 152 F HA 0.925 5.452 4.527 -0.001 0.000 0.329 152 F C -0.448 175.637 175.800 0.476 0.000 1.064 152 F CA -2.957 55.152 58.000 0.182 0.000 0.986 152 F CB 1.447 40.497 39.000 0.084 0.000 1.218 152 F HN 0.131 nan 8.300 nan 0.000 0.484 153 F N 2.927 123.182 119.950 0.509 0.000 2.654 153 F HA 0.525 5.052 4.527 -0.001 0.000 0.314 153 F C -2.755 173.326 175.800 0.468 0.000 1.116 153 F CA -2.017 56.270 58.000 0.478 0.000 1.017 153 F CB 2.045 41.243 39.000 0.330 0.000 1.285 153 F HN 0.403 nan 8.300 nan 0.000 0.448 154 P HA 0.135 nan 4.420 nan 0.000 0.318 154 P C -0.586 176.583 177.300 -0.219 0.000 1.309 154 P CA 0.141 62.761 63.100 -0.800 0.000 0.736 154 P CB 0.635 31.766 31.700 -0.948 0.000 1.440 155 D N -2.253 117.911 120.400 -0.392 0.000 2.690 155 D HA -0.012 4.628 4.640 -0.001 0.000 0.236 155 D C -0.191 176.186 176.300 0.127 0.000 1.218 155 D CA -0.116 53.779 54.000 -0.174 0.000 0.829 155 D CB -1.741 38.627 40.800 -0.721 0.000 1.009 155 D HN 0.442 nan 8.370 nan 0.000 0.482 156 H N 0.241 119.274 119.070 -0.062 0.000 2.820 156 H HA 0.356 4.912 4.556 -0.001 0.000 0.248 156 H C 0.093 175.424 175.328 0.006 0.000 1.714 156 H CA -0.940 55.072 56.048 -0.061 0.000 1.334 156 H CB 0.434 30.120 29.762 -0.126 0.000 1.693 156 H HN 0.127 nan 8.280 nan 0.000 0.548 157 V N -0.349 119.632 119.914 0.112 0.000 2.962 157 V HA 0.581 4.700 4.120 -0.001 0.000 0.313 157 V C -0.579 175.541 176.094 0.042 0.000 1.099 157 V CA -1.125 61.183 62.300 0.013 0.000 0.971 157 V CB 2.839 34.515 31.823 -0.245 0.000 1.028 157 V HN 0.349 nan 8.190 nan 0.000 0.430 158 E N 2.363 122.578 120.200 0.025 0.000 2.224 158 E HA 0.672 5.021 4.350 -0.001 0.000 0.265 158 E C -1.177 175.425 176.600 0.004 0.000 0.878 158 E CA -0.263 56.165 56.400 0.047 0.000 0.759 158 E CB 2.275 32.037 29.700 0.103 0.000 1.164 158 E HN 0.901 nan 8.360 nan 0.000 0.414 159 L N 2.548 123.774 121.223 0.005 0.000 2.329 159 L HA 0.750 5.090 4.340 -0.001 0.000 0.279 159 L C -0.968 175.903 176.870 0.002 0.000 1.014 159 L CA -0.247 54.569 54.840 -0.040 0.000 0.814 159 L CB 1.058 43.076 42.059 -0.070 0.000 1.257 159 L HN 0.714 nan 8.230 nan 0.000 0.424 160 S N 1.925 117.625 115.700 0.000 0.000 2.595 160 S HA 0.658 5.128 4.470 -0.001 0.000 0.281 160 S C -1.602 173.024 174.600 0.043 0.000 1.117 160 S CA -0.792 57.446 58.200 0.064 0.000 0.873 160 S CB 1.155 64.455 63.200 0.166 0.000 1.108 160 S HN 0.593 nan 8.310 nan 0.000 0.477 161 W N 0.238 121.502 121.300 -0.061 0.000 2.627 161 W HA 0.746 5.406 4.660 0.001 0.000 0.339 161 W C -1.590 174.804 176.519 -0.209 0.000 1.058 161 W CA -0.148 57.205 57.345 0.015 0.000 1.223 161 W CB 1.524 30.963 29.460 -0.034 0.000 1.389 161 W HN 0.708 nan 8.180 nan 0.000 0.541 162 W N 2.736 124.170 121.300 0.223 0.000 3.042 162 W HA 0.539 5.199 4.660 -0.000 0.000 0.337 162 W C -0.970 175.613 176.519 0.107 0.000 1.086 162 W CA -1.333 56.074 57.345 0.102 0.000 1.236 162 W CB 0.859 30.345 29.460 0.044 0.000 1.381 162 W HN 0.211 nan 8.180 nan 0.000 0.472 163 V N 1.614 121.668 119.914 0.233 0.000 2.448 163 V HA 0.545 4.665 4.120 -0.001 0.000 0.295 163 V C 0.196 176.357 176.094 0.112 0.000 1.025 163 V CA -1.020 61.352 62.300 0.120 0.000 0.859 163 V CB 1.621 33.532 31.823 0.146 0.000 0.988 163 V HN 0.726 nan 8.190 nan 0.000 0.431 164 N N 3.804 122.530 118.700 0.044 0.000 2.727 164 N HA -0.197 4.543 4.740 -0.001 0.000 0.249 164 N C 1.230 176.815 175.510 0.125 0.000 1.048 164 N CA 1.942 55.035 53.050 0.072 0.000 0.714 164 N CB -1.315 37.225 38.487 0.088 0.000 0.959 164 N HN 2.149 nan 8.380 nan 0.000 0.544 165 G N -3.193 105.723 108.800 0.194 0.000 2.184 165 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.264 165 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.264 165 G C 0.134 175.248 174.900 0.356 0.000 0.975 165 G CA 1.425 46.661 45.100 0.226 0.000 0.642 165 G HN 1.054 nan 8.290 nan 0.000 0.536 166 K N 0.430 121.012 120.400 0.304 0.000 2.270 166 K HA 0.826 5.145 4.320 -0.001 0.000 0.255 166 K C 0.053 176.623 176.600 -0.050 0.000 0.936 166 K CA 0.112 56.511 56.287 0.186 0.000 0.809 166 K CB 1.301 33.843 32.500 0.071 0.000 1.131 166 K HN 0.636 nan 8.250 nan 0.000 0.427 167 E N 1.202 121.047 120.200 -0.591 0.000 2.392 167 E HA 0.351 4.700 4.350 -0.001 0.000 0.264 167 E C -0.811 175.350 176.600 -0.731 0.000 1.024 167 E CA -0.263 55.371 56.400 -1.277 0.000 0.903 167 E CB 1.012 29.712 29.700 -1.667 0.000 0.963 167 E HN 0.348 nan 8.360 nan 0.000 0.432 168 V N 3.843 123.330 119.914 -0.711 0.000 3.019 168 V HA 0.246 4.366 4.120 -0.001 0.000 0.317 168 V C 0.112 175.782 176.094 -0.706 0.000 1.094 168 V CA -0.441 61.549 62.300 -0.516 0.000 1.000 168 V CB 1.874 33.555 31.823 -0.238 0.000 1.060 168 V HN 0.816 nan 8.190 nan 0.000 0.443 169 H N -0.139 118.867 119.070 -0.107 0.000 3.734 169 H HA 0.178 4.734 4.556 -0.001 0.000 0.253 169 H C 0.624 175.907 175.328 -0.075 0.000 1.072 169 H CA 0.426 56.428 56.048 -0.077 0.000 1.147 169 H CB 0.718 30.435 29.762 -0.075 0.000 1.495 169 H HN 0.608 nan 8.280 nan 0.000 0.588 170 S N -0.090 115.608 115.700 -0.004 0.000 2.554 170 S HA 0.480 4.949 4.470 -0.001 0.000 0.278 170 S C 1.324 175.853 174.600 -0.118 0.000 1.242 170 S CA 0.045 58.215 58.200 -0.051 0.000 1.051 170 S CB 2.036 65.203 63.200 -0.055 0.000 0.986 170 S HN 0.551 nan 8.310 nan 0.000 0.502 171 G N 0.577 109.305 108.800 -0.119 0.000 2.162 171 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.260 171 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.260 171 G C -0.071 174.691 174.900 -0.231 0.000 0.976 171 G CA 0.072 45.068 45.100 -0.174 0.000 0.655 171 G HN 1.060 nan 8.290 nan 0.000 0.533 172 V N 0.606 120.418 119.914 -0.170 0.000 2.427 172 V HA 0.755 4.875 4.120 -0.001 0.000 0.286 172 V C 0.415 176.483 176.094 -0.043 0.000 1.034 172 V CA 0.220 62.426 62.300 -0.156 0.000 0.893 172 V CB 1.848 33.649 31.823 -0.038 0.000 0.982 172 V HN 0.711 nan 8.190 nan 0.000 0.452 173 S N 3.472 119.166 115.700 -0.009 0.000 2.652 173 S HA 0.448 4.918 4.470 -0.001 0.000 0.252 173 S C -0.285 174.375 174.600 0.099 0.000 1.219 173 S CA -0.430 57.789 58.200 0.032 0.000 1.151 173 S CB 0.783 63.981 63.200 -0.004 0.000 1.080 173 S HN 0.773 nan 8.310 nan 0.000 0.481 174 T N 3.835 118.460 114.554 0.118 0.000 2.909 174 T HA 0.341 4.691 4.350 -0.001 0.000 0.286 174 T C -0.535 174.223 174.700 0.097 0.000 1.002 174 T CA -0.523 61.658 62.100 0.134 0.000 1.074 174 T CB 0.718 69.670 68.868 0.140 0.000 0.984 174 T HN 0.552 nan 8.240 nan 0.000 0.495 175 D N 3.937 124.399 120.400 0.103 0.000 2.458 175 D HA 0.089 4.729 4.640 -0.001 0.000 0.243 175 D C -1.011 175.340 176.300 0.084 0.000 1.146 175 D CA -1.581 52.473 54.000 0.090 0.000 0.877 175 D CB 0.912 41.775 40.800 0.105 0.000 1.176 175 D HN 0.255 nan 8.370 nan 0.000 0.461 176 P HA -0.142 nan 4.420 nan 0.000 0.218 176 P C 0.024 177.365 177.300 0.068 0.000 1.149 176 P CA 1.244 64.379 63.100 0.057 0.000 0.817 176 P CB 0.315 32.038 31.700 0.040 0.000 0.785 177 Q N -1.924 117.927 119.800 0.085 0.000 2.462 177 Q HA 0.693 5.033 4.340 -0.001 0.000 0.285 177 Q C -1.373 174.712 176.000 0.142 0.000 1.035 177 Q CA -1.242 54.621 55.803 0.100 0.000 0.799 177 Q CB 1.526 30.318 28.738 0.089 0.000 1.452 177 Q HN -0.076 nan 8.270 nan 0.000 0.404 178 A N 0.545 123.469 122.820 0.174 0.000 2.407 178 A HA 0.529 4.849 4.320 -0.001 0.000 0.248 178 A C -0.563 177.206 177.584 0.309 0.000 1.082 178 A CA 0.433 52.633 52.037 0.272 0.000 0.785 178 A CB -0.256 18.924 19.000 0.300 0.000 1.020 178 A HN 0.935 nan 8.150 nan 0.000 0.489 179 Y N -0.580 119.888 120.300 0.281 0.000 2.328 179 Y HA 0.633 5.183 4.550 -0.001 0.000 0.337 179 Y C 0.592 176.548 175.900 0.094 0.000 1.008 179 Y CA -0.889 57.314 58.100 0.173 0.000 1.129 179 Y CB -0.032 38.480 38.460 0.088 0.000 1.185 179 Y HN 1.311 nan 8.280 nan 0.000 0.476 180 K N 2.438 122.806 120.400 -0.055 0.000 2.228 180 K HA 0.293 4.613 4.320 -0.001 0.000 0.284 180 K C 0.543 176.998 176.600 -0.241 0.000 1.088 180 K CA 0.230 56.283 56.287 -0.390 0.000 0.941 180 K CB -0.983 31.310 32.500 -0.345 0.000 1.158 180 K HN 1.010 nan 8.250 nan 0.000 0.438 181 E N 0.520 120.574 120.200 -0.243 0.000 2.347 181 E HA -0.060 4.290 4.350 -0.001 0.000 0.196 181 E C 0.625 177.124 176.600 -0.168 0.000 1.008 181 E CA 0.972 57.279 56.400 -0.156 0.000 0.852 181 E CB -0.067 29.560 29.700 -0.121 0.000 0.783 181 E HN 0.612 nan 8.360 nan 0.000 0.505 190 Y N 1.082 121.175 120.300 -0.345 0.000 2.570 190 Y HA 0.783 5.333 4.550 -0.001 0.000 0.345 190 Y C 0.337 175.816 175.900 -0.701 0.000 1.014 190 Y CA -0.644 57.118 58.100 -0.563 0.000 1.063 190 Y CB 1.884 39.809 38.460 -0.891 0.000 1.272 190 Y HN 0.858 nan 8.280 nan 0.000 0.477 191 C N 3.290 122.518 119.300 -0.121 0.000 2.626 191 C HA 0.884 5.344 4.460 -0.001 0.000 0.310 191 C C -1.786 173.368 174.990 0.273 0.000 1.191 191 C CA -0.762 58.302 59.018 0.077 0.000 1.517 191 C CB 0.478 28.244 27.740 0.042 0.000 2.102 191 C HN 0.812 nan 8.230 nan 0.000 0.479 192 L N 4.936 126.380 121.223 0.369 0.000 2.493 192 L HA 0.766 5.106 4.340 -0.001 0.000 0.265 192 L C -0.286 176.707 176.870 0.205 0.000 0.954 192 L CA 0.398 55.419 54.840 0.302 0.000 0.844 192 L CB 2.257 44.523 42.059 0.344 0.000 1.302 192 L HN 0.969 nan 8.230 nan 0.000 0.405 193 S N 2.278 118.074 115.700 0.159 0.000 2.568 193 S HA 0.946 5.416 4.470 -0.001 0.000 0.293 193 S C -0.832 173.860 174.600 0.154 0.000 1.089 193 S CA -0.584 57.703 58.200 0.145 0.000 0.945 193 S CB 1.960 65.233 63.200 0.122 0.000 1.077 193 S HN 0.769 nan 8.310 nan 0.000 0.485 194 S N 0.359 116.182 115.700 0.205 0.000 2.536 194 S HA 0.686 5.156 4.470 -0.001 0.000 0.271 194 S C -1.524 173.309 174.600 0.390 0.000 1.134 194 S CA -0.818 57.565 58.200 0.304 0.000 0.897 194 S CB 1.258 64.697 63.200 0.397 0.000 1.094 194 S HN 0.818 nan 8.310 nan 0.000 0.473 195 R N 1.620 122.263 120.500 0.238 0.000 2.637 195 R HA 0.718 5.058 4.340 -0.001 0.000 0.291 195 R C -1.421 174.735 176.300 -0.239 0.000 0.963 195 R CA -0.684 55.441 56.100 0.042 0.000 0.901 195 R CB 1.801 32.093 30.300 -0.013 0.000 1.160 195 R HN 0.506 nan 8.270 nan 0.000 0.457 196 L N 1.277 122.148 121.223 -0.588 0.000 2.346 196 L HA 0.798 5.137 4.340 -0.001 0.000 0.276 196 L C -0.727 175.800 176.870 -0.571 0.000 1.006 196 L CA -0.139 54.148 54.840 -0.920 0.000 0.817 196 L CB 1.624 42.665 42.059 -1.697 0.000 1.272 196 L HN 0.764 nan 8.230 nan 0.000 0.421 197 R N 4.099 124.334 120.500 -0.441 0.000 2.561 197 R HA 0.876 5.215 4.340 -0.001 0.000 0.297 197 R C -1.377 174.760 176.300 -0.272 0.000 0.969 197 R CA 0.006 55.917 56.100 -0.314 0.000 0.879 197 R CB 1.038 31.206 30.300 -0.219 0.000 1.178 197 R HN 1.004 nan 8.270 nan 0.000 0.445 198 V N -1.477 118.302 119.914 -0.225 0.000 3.160 198 V HA 0.796 4.916 4.120 -0.001 0.000 0.310 198 V C 0.032 176.103 176.094 -0.038 0.000 1.181 198 V CA -0.993 61.220 62.300 -0.145 0.000 1.047 198 V CB 2.163 33.967 31.823 -0.032 0.000 1.068 198 V HN 0.880 nan 8.190 nan 0.000 0.441 199 S N 1.154 116.875 115.700 0.035 0.000 2.533 199 S HA 0.460 4.929 4.470 -0.001 0.000 0.282 199 S C 1.497 176.225 174.600 0.214 0.000 1.304 199 S CA 0.095 58.362 58.200 0.112 0.000 1.063 199 S CB 1.143 64.425 63.200 0.137 0.000 0.881 199 S HN 1.634 nan 8.310 nan 0.000 0.493 200 A N 3.712 126.642 122.820 0.183 0.000 1.997 200 A HA -0.177 4.142 4.320 -0.001 0.000 0.221 200 A C 2.233 180.032 177.584 0.358 0.000 1.172 200 A CA 2.364 54.561 52.037 0.266 0.000 0.645 200 A CB -1.500 17.667 19.000 0.278 0.000 0.813 200 A HN 0.783 nan 8.150 nan 0.000 0.454 201 T N -1.258 113.479 114.554 0.305 0.000 2.684 201 T HA -0.154 4.196 4.350 -0.001 0.000 0.267 201 T C 1.597 176.475 174.700 0.297 0.000 1.036 201 T CA 1.614 63.883 62.100 0.283 0.000 1.148 201 T CB -0.385 68.612 68.868 0.214 0.000 0.863 201 T HN 0.501 nan 8.240 nan 0.000 0.436 202 F N 0.425 120.490 119.950 0.191 0.000 2.134 202 F HA -0.024 4.503 4.527 -0.001 0.000 0.299 202 F C 2.203 178.209 175.800 0.344 0.000 1.097 202 F CA 1.139 59.278 58.000 0.231 0.000 1.264 202 F CB -0.245 38.882 39.000 0.210 0.000 1.001 202 F HN 0.322 nan 8.300 nan 0.000 0.479 203 W N 0.388 121.808 121.300 0.199 0.000 2.525 203 W HA -0.176 4.483 4.660 -0.001 0.000 0.259 203 W C 0.800 177.221 176.519 -0.164 0.000 1.253 203 W CA 1.328 58.659 57.345 -0.023 0.000 1.262 203 W CB -0.375 28.901 29.460 -0.307 0.000 1.122 203 W HN 0.184 nan 8.180 nan 0.000 0.607 204 H N -0.348 118.741 119.070 0.032 0.000 2.529 204 H HA 0.060 4.616 4.556 -0.001 0.000 0.277 204 H C -0.064 175.205 175.328 -0.100 0.000 1.004 204 H CA -0.134 55.825 56.048 -0.149 0.000 1.167 204 H CB -0.092 29.624 29.762 -0.077 0.000 1.445 204 H HN -0.138 nan 8.280 nan 0.000 0.554 205 N N 1.574 120.276 118.700 0.003 0.000 2.462 205 N HA 0.073 4.813 4.740 -0.001 0.000 0.242 205 N C -2.219 173.278 175.510 -0.022 0.000 1.010 205 N CA -2.568 50.459 53.050 -0.039 0.000 0.939 205 N CB 1.335 39.745 38.487 -0.128 0.000 1.127 205 N HN -0.021 nan 8.380 nan 0.000 0.509 206 P HA 0.071 nan 4.420 nan 0.000 0.239 206 P C 0.664 178.012 177.300 0.079 0.000 1.184 206 P CA 0.641 63.758 63.100 0.027 0.000 0.760 206 P CB 0.288 31.964 31.700 -0.039 0.000 0.884 207 R N -1.360 119.171 120.500 0.051 0.000 2.246 207 R HA 0.115 4.454 4.340 -0.001 0.000 0.199 207 R C 0.215 176.658 176.300 0.238 0.000 0.984 207 R CA 0.201 56.353 56.100 0.087 0.000 1.015 207 R CB -0.134 30.168 30.300 0.003 0.000 0.930 207 R HN 0.248 nan 8.270 nan 0.000 0.475 208 N N 1.127 119.870 118.700 0.072 0.000 2.499 208 N HA 0.021 4.761 4.740 -0.001 0.000 0.281 208 N C -0.914 174.461 175.510 -0.225 0.000 1.098 208 N CA 0.227 53.158 53.050 -0.198 0.000 0.979 208 N CB 0.881 38.990 38.487 -0.630 0.000 1.121 208 N HN 0.154 nan 8.380 nan 0.000 0.466 209 H N 2.265 120.904 119.070 -0.719 0.000 2.505 209 H HA 0.362 4.917 4.556 -0.000 0.000 0.338 209 H C -1.145 173.698 175.328 -0.808 0.000 1.057 209 H CA -0.478 54.998 56.048 -0.953 0.000 1.202 209 H CB 0.616 29.698 29.762 -1.132 0.000 1.466 209 H HN 0.320 nan 8.280 nan 0.000 0.499 210 F N 3.578 123.216 119.950 -0.519 0.000 2.520 210 F HA 0.441 4.968 4.527 -0.000 0.000 0.322 210 F C 0.222 175.814 175.800 -0.347 0.000 1.103 210 F CA -0.863 57.034 58.000 -0.171 0.000 0.926 210 F CB 1.748 40.802 39.000 0.090 0.000 1.154 210 F HN 0.385 nan 8.300 nan 0.000 0.453 211 R N 2.162 122.715 120.500 0.089 0.000 2.538 211 R HA 0.674 5.014 4.340 -0.001 0.000 0.292 211 R C -1.928 174.403 176.300 0.052 0.000 1.008 211 R CA -0.481 55.610 56.100 -0.016 0.000 0.896 211 R CB 1.637 31.901 30.300 -0.060 0.000 1.187 211 R HN 0.906 nan 8.270 nan 0.000 0.440 212 c N 4.418 122.895 118.600 -0.205 0.000 2.281 212 c HA 0.465 5.035 4.570 -0.001 0.000 0.325 212 c C -0.560 173.351 174.090 -0.297 0.000 1.282 212 c CA -0.229 55.766 56.329 -0.556 0.000 1.640 212 c CB 0.987 42.895 42.510 -1.003 0.000 2.288 212 c HN 0.922 nan 8.230 nan 0.000 0.507 213 Q N 4.569 124.253 119.800 -0.194 0.000 2.333 213 Q HA 0.670 5.010 4.340 -0.001 0.000 0.267 213 Q C -1.635 174.298 176.000 -0.111 0.000 1.012 213 Q CA -0.458 55.269 55.803 -0.128 0.000 0.824 213 Q CB 1.985 30.668 28.738 -0.091 0.000 1.290 213 Q HN 0.716 nan 8.270 nan 0.000 0.449 214 V N 4.145 123.982 119.914 -0.129 0.000 2.378 214 V HA 0.247 4.366 4.120 -0.001 0.000 0.288 214 V C -0.227 175.803 176.094 -0.106 0.000 1.016 214 V CA -0.810 61.415 62.300 -0.126 0.000 0.840 214 V CB 1.575 33.291 31.823 -0.178 0.000 0.994 214 V HN 0.755 nan 8.190 nan 0.000 0.431 215 Q N 3.432 123.175 119.800 -0.094 0.000 2.295 215 Q HA 0.316 4.655 4.340 -0.001 0.000 0.259 215 Q C -1.164 174.710 176.000 -0.209 0.000 0.976 215 Q CA -0.108 55.600 55.803 -0.158 0.000 0.923 215 Q CB 1.357 29.998 28.738 -0.162 0.000 1.185 215 Q HN 0.643 nan 8.270 nan 0.000 0.410 216 F N 4.582 124.310 119.950 -0.370 0.000 2.426 216 F HA 0.259 4.786 4.527 -0.001 0.000 0.348 216 F C -0.532 175.069 175.800 -0.333 0.000 1.124 216 F CA -0.755 57.065 58.000 -0.300 0.000 1.008 216 F CB 0.796 39.687 39.000 -0.182 0.000 1.139 216 F HN 0.431 nan 8.300 nan 0.000 0.452 217 H N 5.795 124.504 119.070 -0.603 0.000 2.623 217 H HA 0.376 4.932 4.556 -0.001 0.000 0.299 217 H C 0.352 175.226 175.328 -0.756 0.000 1.052 217 H CA -0.080 55.699 56.048 -0.448 0.000 1.231 217 H CB 1.090 30.742 29.762 -0.185 0.000 1.389 217 H HN 0.883 nan 8.280 nan 0.000 0.469 218 G N 2.985 111.491 108.800 -0.489 0.000 3.198 218 G HA2 0.151 4.111 3.960 -0.001 0.000 0.203 218 G HA3 0.151 4.111 3.960 -0.001 0.000 0.203 218 G C 0.090 174.947 174.900 -0.071 0.000 1.950 218 G CA -0.372 44.524 45.100 -0.340 0.000 0.798 218 G HN 0.282 nan 8.290 nan 0.000 0.720 219 L N 1.711 122.947 121.223 0.023 0.000 2.439 219 L HA 0.350 4.689 4.340 -0.001 0.000 0.269 219 L C 1.242 178.136 176.870 0.040 0.000 1.179 219 L CA -0.295 54.583 54.840 0.062 0.000 0.828 219 L CB 0.743 42.859 42.059 0.096 0.000 1.106 219 L HN 0.561 nan 8.230 nan 0.000 0.467 220 S N 1.227 116.956 115.700 0.048 0.000 2.719 220 S HA 0.542 5.012 4.470 -0.001 0.000 0.285 220 S C 1.220 175.842 174.600 0.038 0.000 1.137 220 S CA 0.097 58.319 58.200 0.036 0.000 1.012 220 S CB 1.044 64.261 63.200 0.029 0.000 1.134 220 S HN 0.646 nan 8.310 nan 0.000 0.544 221 E N 0.121 120.338 120.200 0.029 0.000 2.033 221 E HA -0.094 4.256 4.350 -0.001 0.000 0.199 221 E C 1.993 178.612 176.600 0.032 0.000 1.011 221 E CA 2.156 58.572 56.400 0.027 0.000 0.815 221 E CB -2.053 27.659 29.700 0.020 0.000 0.755 221 E HN 1.091 nan 8.360 nan 0.000 0.451 222 E N 1.450 121.667 120.200 0.029 0.000 2.382 222 E HA 0.164 4.514 4.350 -0.001 0.000 0.190 222 E C -0.131 176.492 176.600 0.039 0.000 1.125 222 E CA 0.390 56.807 56.400 0.028 0.000 0.929 222 E CB -0.453 29.256 29.700 0.015 0.000 1.053 222 E HN 0.534 nan 8.360 nan 0.000 0.475 223 D N 0.332 120.768 120.400 0.059 0.000 2.303 223 D HA 0.345 4.985 4.640 -0.001 0.000 0.236 223 D C -0.692 175.678 176.300 0.116 0.000 1.068 223 D CA -0.466 53.585 54.000 0.086 0.000 0.830 223 D CB 1.750 42.616 40.800 0.110 0.000 1.109 223 D HN 0.077 nan 8.370 nan 0.000 0.496 224 K N 2.353 122.815 120.400 0.103 0.000 2.267 224 K HA 0.115 4.435 4.320 -0.001 0.000 0.282 224 K C -0.570 176.123 176.600 0.154 0.000 1.078 224 K CA -0.695 55.660 56.287 0.115 0.000 0.903 224 K CB 0.678 33.212 32.500 0.057 0.000 1.111 224 K HN 0.380 nan 8.250 nan 0.000 0.475 225 W N 7.930 129.238 121.300 0.014 0.000 2.368 225 W HA 0.187 4.846 4.660 -0.001 0.000 0.316 225 W C -2.077 174.450 176.519 0.012 0.000 1.375 225 W CA -2.051 55.305 57.345 0.017 0.000 1.261 225 W CB 0.635 30.108 29.460 0.022 0.000 1.298 225 W HN 0.509 nan 8.180 nan 0.000 0.539 226 P HA -0.060 nan 4.420 nan 0.000 0.264 226 P C -0.038 177.068 177.300 -0.323 0.000 1.193 226 P CA 0.599 63.463 63.100 -0.394 0.000 0.763 226 P CB 0.532 31.964 31.700 -0.448 0.000 0.810 227 E N 1.128 121.264 120.200 -0.106 0.000 2.408 227 E HA 0.256 4.606 4.350 -0.001 0.000 0.259 227 E C 1.253 177.844 176.600 -0.016 0.000 1.110 227 E CA 1.162 57.564 56.400 0.004 0.000 0.929 227 E CB 0.614 30.324 29.700 0.018 0.000 0.971 227 E HN 0.755 nan 8.360 nan 0.000 0.438 228 G N 1.529 110.360 108.800 0.051 0.000 2.617 228 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.197 228 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.197 228 G C -0.175 174.784 174.900 0.098 0.000 1.017 228 G CA 0.229 45.355 45.100 0.044 0.000 0.713 228 G HN 0.677 nan 8.290 nan 0.000 0.481 229 S N 0.380 116.198 115.700 0.197 0.000 2.632 229 S HA 0.820 5.290 4.470 -0.001 0.000 0.289 229 S C -3.362 171.452 174.600 0.356 0.000 1.115 229 S CA -1.405 56.960 58.200 0.275 0.000 0.889 229 S CB 2.536 65.947 63.200 0.352 0.000 1.116 229 S HN 0.214 nan 8.310 nan 0.000 0.486 230 P HA 0.335 nan 4.420 nan 0.000 0.279 230 P C -0.992 176.219 177.300 -0.148 0.000 1.239 230 P CA -0.630 62.499 63.100 0.048 0.000 0.789 230 P CB 0.461 32.166 31.700 0.008 0.000 0.933 231 K N 4.035 124.190 120.400 -0.408 0.000 2.249 231 K HA 0.256 4.576 4.320 -0.001 0.000 0.280 231 K C -2.087 174.114 176.600 -0.665 0.000 1.033 231 K CA -1.719 53.936 56.287 -1.054 0.000 0.946 231 K CB 0.012 32.105 32.500 -0.678 0.000 1.005 231 K HN 0.342 nan 8.250 nan 0.000 0.469 232 P HA 0.043 nan 4.420 nan 0.000 0.282 232 P C -0.304 176.844 177.300 -0.253 0.000 1.262 232 P CA -0.285 62.592 63.100 -0.372 0.000 0.773 232 P CB 1.477 33.000 31.700 -0.294 0.000 0.879 233 V N 2.335 122.161 119.914 -0.146 0.000 3.432 233 V HA 0.045 4.165 4.120 -0.001 0.000 0.298 233 V C 0.369 176.445 176.094 -0.030 0.000 1.464 233 V CA 0.310 62.561 62.300 -0.083 0.000 1.046 233 V CB 0.098 31.864 31.823 -0.095 0.000 0.887 233 V HN 0.540 nan 8.190 nan 0.000 0.441 234 T N 1.341 115.883 114.554 -0.021 0.000 2.908 234 T HA 0.049 4.398 4.350 -0.001 0.000 0.301 234 T C 0.814 175.551 174.700 0.062 0.000 1.019 234 T CA 0.589 62.686 62.100 -0.006 0.000 1.152 234 T CB 1.093 69.933 68.868 -0.045 0.000 0.966 234 T HN 0.518 nan 8.240 nan 0.000 0.540 235 Q N 1.562 121.370 119.800 0.014 0.000 2.404 235 Q HA 0.209 4.549 4.340 -0.001 0.000 0.262 235 Q C 0.631 176.610 176.000 -0.036 0.000 0.846 235 Q CA -0.120 55.685 55.803 0.003 0.000 0.978 235 Q CB 0.685 29.405 28.738 -0.030 0.000 1.156 235 Q HN 0.546 nan 8.270 nan 0.000 0.548 236 N N 0.593 119.261 118.700 -0.054 0.000 2.295 236 N HA 0.417 5.157 4.740 -0.001 0.000 0.293 236 N C -1.756 173.701 175.510 -0.089 0.000 1.040 236 N CA -0.241 52.761 53.050 -0.081 0.000 0.840 236 N CB 1.673 40.102 38.487 -0.096 0.000 1.468 236 N HN -0.068 nan 8.380 nan 0.000 0.478 237 I N 1.502 122.011 120.570 -0.102 0.000 2.509 237 I HA 0.393 4.562 4.170 -0.001 0.000 0.293 237 I C -0.365 175.679 176.117 -0.123 0.000 1.020 237 I CA -0.320 60.915 61.300 -0.108 0.000 1.088 237 I CB 2.028 39.959 38.000 -0.114 0.000 1.267 237 I HN 0.381 nan 8.210 nan 0.000 0.430 238 S N 3.473 119.103 115.700 -0.116 0.000 2.546 238 S HA 0.926 5.395 4.470 -0.001 0.000 0.274 238 S C -0.929 173.605 174.600 -0.111 0.000 1.121 238 S CA -0.896 57.224 58.200 -0.132 0.000 0.887 238 S CB 2.011 65.125 63.200 -0.143 0.000 1.094 238 S HN 0.775 nan 8.310 nan 0.000 0.474 239 A N 1.803 124.547 122.820 -0.127 0.000 2.330 239 A HA 0.799 5.119 4.320 -0.001 0.000 0.313 239 A C -0.652 176.872 177.584 -0.101 0.000 1.124 239 A CA -0.690 51.283 52.037 -0.107 0.000 0.774 239 A CB 0.847 19.771 19.000 -0.126 0.000 1.198 239 A HN 0.794 nan 8.150 nan 0.000 0.465 240 E N 0.397 120.556 120.200 -0.067 0.000 2.343 240 E HA 0.772 5.122 4.350 -0.001 0.000 0.270 240 E C -0.683 175.903 176.600 -0.022 0.000 0.895 240 E CA -0.915 55.425 56.400 -0.101 0.000 0.767 240 E CB 2.509 32.148 29.700 -0.103 0.000 1.248 240 E HN 0.985 nan 8.360 nan 0.000 0.440 241 A N 1.217 124.020 122.820 -0.028 0.000 2.594 241 A HA 0.618 4.938 4.320 -0.001 0.000 0.295 241 A C -2.103 175.600 177.584 0.199 0.000 1.071 241 A CA -0.793 51.346 52.037 0.169 0.000 0.685 241 A CB 0.747 19.920 19.000 0.287 0.000 1.285 241 A HN 0.563 nan 8.150 nan 0.000 0.405 242 W N 0.530 121.998 121.300 0.279 0.000 2.497 242 W HA 0.578 5.237 4.660 -0.001 0.000 0.359 242 W C 1.031 177.678 176.519 0.212 0.000 1.131 242 W CA 0.452 57.950 57.345 0.256 0.000 1.280 242 W CB 1.157 30.699 29.460 0.137 0.000 1.319 242 W HN 1.083 nan 8.180 nan 0.000 0.626 243 G N 0.236 109.306 108.800 0.450 0.000 2.732 243 G HA2 0.464 4.423 3.960 -0.001 0.000 0.244 243 G HA3 0.464 4.423 3.960 -0.001 0.000 0.244 243 G C -0.623 174.120 174.900 -0.261 0.000 1.226 243 G CA -0.488 44.643 45.100 0.051 0.000 0.860 243 G HN 0.691 nan 8.290 nan 0.000 0.583 244 R N -0.762 119.373 120.500 -0.608 0.000 2.637 244 R HA 0.834 5.174 4.340 -0.001 0.000 0.291 244 R C 0.276 176.515 176.300 -0.101 0.000 0.963 244 R CA -0.155 55.731 56.100 -0.357 0.000 0.901 244 R CB 0.882 30.895 30.300 -0.478 0.000 1.160 244 R HN 1.754 nan 8.270 nan 0.000 0.457 245 A N 0.869 123.661 122.820 -0.048 0.000 2.462 245 A HA 0.528 4.848 4.320 -0.001 0.000 0.243 245 A C 0.645 178.180 177.584 -0.081 0.000 1.076 245 A CA 0.468 52.487 52.037 -0.029 0.000 0.773 245 A CB -0.517 18.456 19.000 -0.045 0.000 1.010 245 A HN 1.279 nan 8.150 nan 0.000 0.493 246 D N 0.000 120.346 120.400 -0.089 0.000 6.856 246 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 246 D CA 0.000 53.883 54.000 -0.196 0.000 0.868 246 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 246 D HN 0.000 nan 8.370 nan 0.000 0.683