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 2bmd_1_A DATA FIRST_RESID 5 DATA SEQUENCE ETYDFLFKFL VIGNAGTGKS CLLHQFIEKK FKXXXXXXXX XEFGSKIINV DATA SEQUENCE GGKYVKLQIW DTAGQERFRS VTRSYYRGAA GALLVYDITS RETYNALTNW DATA SEQUENCE LTDARMLASQ NIVIILCGNK KDLDADREVT FLEASRFAQE NELMFLETSA DATA SEQUENCE LTGENVEEAF VQCARKILNK IESGELDPER MG 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.514 176.600 -0.143 0.000 1.382 5 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 5 E CB 0.000 29.624 29.700 -0.126 0.000 0.812 6 T N 2.044 116.494 114.554 -0.173 0.000 3.722 6 T HA 0.295 4.652 4.350 0.012 0.000 0.247 6 T C 0.258 174.952 174.700 -0.011 0.000 1.004 6 T CA 0.388 62.424 62.100 -0.107 0.000 0.947 6 T CB -2.119 66.728 68.868 -0.035 0.000 1.114 6 T HN 0.439 nan 8.240 nan 0.000 0.633 7 Y N -0.272 120.002 120.300 -0.045 0.000 2.526 7 Y HA 0.274 4.832 4.550 0.012 0.000 0.330 7 Y C 0.714 176.598 175.900 -0.027 0.000 1.156 7 Y CA -0.552 57.567 58.100 0.032 0.000 1.419 7 Y CB 0.617 39.080 38.460 0.005 0.000 1.250 7 Y HN 0.088 nan 8.280 nan 0.000 0.540 8 D N 4.067 124.555 120.400 0.147 0.000 2.423 8 D HA 0.107 4.755 4.640 0.012 0.000 0.212 8 D C -0.730 175.242 176.300 -0.546 0.000 1.060 8 D CA 0.583 54.452 54.000 -0.218 0.000 0.872 8 D CB 0.415 41.096 40.800 -0.199 0.000 1.012 8 D HN 0.413 nan 8.370 nan 0.000 0.503 9 F N 0.454 120.441 119.950 0.061 0.000 2.588 9 F HA 0.426 4.963 4.527 0.017 0.000 0.310 9 F C -0.724 174.952 175.800 -0.207 0.000 1.082 9 F CA -1.160 56.757 58.000 -0.137 0.000 0.929 9 F CB 2.260 40.967 39.000 -0.489 0.000 1.254 9 F HN -0.337 nan 8.300 nan 0.000 0.455 10 L N 3.225 124.455 121.223 0.011 0.000 2.343 10 L HA 0.699 5.046 4.340 0.012 0.000 0.278 10 L C -1.911 175.020 176.870 0.102 0.000 0.996 10 L CA -0.243 54.575 54.840 -0.036 0.000 0.831 10 L CB 0.596 42.730 42.059 0.126 0.000 1.232 10 L HN 0.352 nan 8.230 nan 0.000 0.413 11 F N 3.613 123.628 119.950 0.109 0.000 2.482 11 F HA 0.490 5.026 4.527 0.014 0.000 0.331 11 F C 0.187 176.071 175.800 0.140 0.000 1.115 11 F CA -1.132 56.961 58.000 0.155 0.000 0.955 11 F CB 1.609 40.750 39.000 0.235 0.000 1.136 11 F HN 0.388 nan 8.300 nan 0.000 0.452 12 K N 3.165 123.790 120.400 0.375 0.000 2.297 12 K HA 0.428 4.756 4.320 0.012 0.000 0.286 12 K C -1.545 175.305 176.600 0.417 0.000 1.053 12 K CA -0.059 56.384 56.287 0.259 0.000 0.940 12 K CB 0.374 32.874 32.500 0.001 0.000 1.019 12 K HN 0.340 nan 8.250 nan 0.000 0.475 13 F N 4.100 124.097 119.950 0.078 0.000 2.492 13 F HA 0.451 4.987 4.527 0.015 0.000 0.327 13 F C -0.078 175.740 175.800 0.029 0.000 1.079 13 F CA -1.149 56.881 58.000 0.051 0.000 0.967 13 F CB 1.290 40.382 39.000 0.154 0.000 1.169 13 F HN 0.304 nan 8.300 nan 0.000 0.472 14 L N 2.587 123.851 121.223 0.068 0.000 2.331 14 L HA 0.726 5.073 4.340 0.012 0.000 0.275 14 L C -0.888 175.992 176.870 0.017 0.000 1.022 14 L CA -1.130 53.729 54.840 0.033 0.000 0.812 14 L CB 1.895 43.825 42.059 -0.214 0.000 1.257 14 L HN 0.152 nan 8.230 nan 0.000 0.435 15 V N 3.871 123.823 119.914 0.063 0.000 2.350 15 V HA 0.490 4.617 4.120 0.012 0.000 0.285 15 V C -0.049 175.982 176.094 -0.106 0.000 1.014 15 V CA -0.360 61.925 62.300 -0.025 0.000 0.831 15 V CB 1.371 33.227 31.823 0.056 0.000 1.000 15 V HN 0.613 nan 8.190 nan 0.000 0.433 16 I N 1.804 122.236 120.570 -0.229 0.000 3.108 16 I HA 1.124 5.302 4.170 0.012 0.000 0.312 16 I C 0.157 175.868 176.117 -0.677 0.000 1.095 16 I CA -0.790 60.249 61.300 -0.436 0.000 1.000 16 I CB 2.578 40.368 38.000 -0.350 0.000 1.229 16 I HN 0.799 nan 8.210 nan 0.000 0.454 17 G N 1.713 109.680 108.800 -1.387 0.000 2.351 17 G HA2 -0.037 3.930 3.960 0.012 0.000 0.353 17 G HA3 -0.037 3.930 3.960 0.012 0.000 0.353 17 G C -1.587 172.865 174.900 -0.747 0.000 1.358 17 G CA -0.956 43.360 45.100 -1.307 0.000 0.995 17 G HN 0.942 nan 8.290 nan 0.000 0.611 18 N N 0.244 118.902 118.700 -0.069 0.000 2.374 18 N HA 0.370 5.118 4.740 0.012 0.000 0.241 18 N C 1.063 176.612 175.510 0.065 0.000 1.262 18 N CA 0.478 53.661 53.050 0.223 0.000 0.880 18 N CB 0.661 39.306 38.487 0.262 0.000 1.105 18 N HN 1.090 nan 8.380 nan 0.000 0.438 19 A N 1.144 124.018 122.820 0.090 0.000 2.555 19 A HA 0.298 4.625 4.320 0.012 0.000 0.233 19 A C 1.390 179.002 177.584 0.047 0.000 1.060 19 A CA 0.727 52.791 52.037 0.045 0.000 0.759 19 A CB -0.424 18.599 19.000 0.038 0.000 0.995 19 A HN 0.961 nan 8.150 nan 0.000 0.506 20 G N 0.839 109.659 108.800 0.034 0.000 2.179 20 G HA2 -0.271 3.696 3.960 0.012 0.000 0.260 20 G HA3 -0.271 3.696 3.960 0.012 0.000 0.260 20 G C 0.827 175.756 174.900 0.048 0.000 0.977 20 G CA 1.371 46.496 45.100 0.042 0.000 0.641 20 G HN 2.022 nan 8.290 nan 0.000 0.533 21 T N -2.370 112.207 114.554 0.037 0.000 3.065 21 T HA 0.454 4.811 4.350 0.012 0.000 0.252 21 T C 2.078 176.795 174.700 0.028 0.000 1.099 21 T CA 1.467 63.588 62.100 0.035 0.000 1.063 21 T CB 0.555 69.438 68.868 0.024 0.000 0.948 21 T HN 2.154 nan 8.240 nan 0.000 0.506 22 G N 1.465 110.285 108.800 0.034 0.000 2.141 22 G HA2 -0.193 3.775 3.960 0.012 0.000 0.164 22 G HA3 -0.193 3.775 3.960 0.012 0.000 0.164 22 G C 0.645 175.572 174.900 0.044 0.000 1.009 22 G CA 0.115 45.248 45.100 0.055 0.000 0.677 22 G HN 0.478 nan 8.290 nan 0.000 0.508 23 K N 0.423 120.833 120.400 0.017 0.000 2.057 23 K HA -0.017 4.310 4.320 0.012 0.000 0.207 23 K C 2.694 179.327 176.600 0.055 0.000 1.049 23 K CA 1.551 57.848 56.287 0.018 0.000 0.931 23 K CB -0.203 32.284 32.500 -0.021 0.000 0.714 23 K HN 0.337 nan 8.250 nan 0.000 0.440 24 S N 0.674 116.407 115.700 0.054 0.000 2.355 24 S HA -0.158 4.319 4.470 0.012 0.000 0.222 24 S C 2.167 176.861 174.600 0.157 0.000 1.031 24 S CA 1.239 59.494 58.200 0.092 0.000 0.993 24 S CB -0.369 62.891 63.200 0.100 0.000 0.859 24 S HN 0.420 nan 8.310 nan 0.000 0.453 25 C N 1.216 120.565 119.300 0.080 0.000 2.435 25 C HA 0.124 4.592 4.460 0.012 0.000 0.279 25 C C 2.529 177.616 174.990 0.162 0.000 1.321 25 C CA 0.347 59.386 59.018 0.035 0.000 1.752 25 C CB -1.636 26.028 27.740 -0.127 0.000 1.959 25 C HN 0.571 nan 8.230 nan 0.000 0.500 26 L N 0.058 121.377 121.223 0.161 0.000 2.046 26 L HA -0.164 4.183 4.340 0.012 0.000 0.208 26 L C 2.563 179.592 176.870 0.265 0.000 1.077 26 L CA 1.118 56.084 54.840 0.210 0.000 0.747 26 L CB -0.572 41.585 42.059 0.164 0.000 0.896 26 L HN 0.298 nan 8.230 nan 0.000 0.432 27 L N -1.139 120.197 121.223 0.188 0.000 2.056 27 L HA -0.213 4.134 4.340 0.012 0.000 0.207 27 L C 2.662 179.531 176.870 -0.003 0.000 1.078 27 L CA 1.807 56.709 54.840 0.104 0.000 0.749 27 L CB -0.792 41.256 42.059 -0.018 0.000 0.901 27 L HN 0.251 nan 8.230 nan 0.000 0.433 28 H N -1.071 118.028 119.070 0.049 0.000 2.352 28 H HA -0.181 4.382 4.556 0.012 0.000 0.299 28 H C 2.140 177.491 175.328 0.038 0.000 1.097 28 H CA 1.820 57.872 56.048 0.006 0.000 1.311 28 H CB -0.008 29.732 29.762 -0.037 0.000 1.377 28 H HN 0.395 nan 8.280 nan 0.000 0.504 29 Q N 0.477 120.410 119.800 0.222 0.000 2.084 29 Q HA -0.138 4.209 4.340 0.012 0.000 0.202 29 Q C 2.190 178.301 176.000 0.185 0.000 0.978 29 Q CA 1.262 57.187 55.803 0.204 0.000 0.844 29 Q CB -0.622 28.262 28.738 0.244 0.000 0.898 29 Q HN 0.311 nan 8.270 nan 0.000 0.426 30 F N 0.017 119.967 119.950 0.001 0.000 2.102 30 F HA -0.125 4.412 4.527 0.016 0.000 0.298 30 F C 1.629 177.327 175.800 -0.171 0.000 1.105 30 F CA 1.239 59.164 58.000 -0.124 0.000 1.239 30 F CB -0.208 38.567 39.000 -0.375 0.000 0.991 30 F HN 0.123 nan 8.300 nan 0.000 0.474 31 I N -0.122 120.263 120.570 -0.309 0.000 2.400 31 I HA -0.115 4.063 4.170 0.012 0.000 0.248 31 I C 1.640 177.618 176.117 -0.232 0.000 1.109 31 I CA 1.250 62.300 61.300 -0.416 0.000 1.425 31 I CB -1.227 36.586 38.000 -0.312 0.000 1.094 31 I HN 0.230 nan 8.210 nan 0.000 0.425 32 E N 0.318 120.461 120.200 -0.095 0.000 2.526 32 E HA 0.075 4.432 4.350 0.012 0.000 0.208 32 E C -0.064 176.531 176.600 -0.008 0.000 0.997 32 E CA -0.142 56.236 56.400 -0.037 0.000 0.961 32 E CB 0.458 30.173 29.700 0.024 0.000 1.030 32 E HN 0.212 nan 8.360 nan 0.000 0.483 33 K N 1.256 121.659 120.400 0.006 0.000 3.016 33 K HA -0.251 4.077 4.320 0.012 0.000 0.262 33 K C -0.529 176.108 176.600 0.063 0.000 1.043 33 K CA 1.047 57.356 56.287 0.037 0.000 0.761 33 K CB -1.552 30.954 32.500 0.010 0.000 1.230 33 K HN 0.229 nan 8.250 nan 0.000 0.485 34 K N -1.647 118.807 120.400 0.089 0.000 2.512 34 K HA 0.358 4.686 4.320 0.012 0.000 0.263 34 K C 0.181 176.889 176.600 0.180 0.000 0.966 34 K CA -1.085 55.272 56.287 0.116 0.000 0.851 34 K CB 0.792 33.336 32.500 0.073 0.000 1.395 34 K HN -0.144 nan 8.250 nan 0.000 0.440 35 F N 1.500 121.462 119.950 0.020 0.000 2.074 35 F HA 0.048 4.582 4.527 0.011 0.000 0.293 35 F C 0.734 176.524 175.800 -0.017 0.000 1.116 35 F CA 2.729 60.741 58.000 0.021 0.000 1.212 35 F CB -0.155 38.850 39.000 0.008 0.000 0.998 35 F HN 1.060 nan 8.300 nan 0.000 0.471 47 F N 2.039 121.929 119.950 -0.100 0.000 2.588 47 F HA 0.932 5.467 4.527 0.013 0.000 0.310 47 F C 0.125 175.855 175.800 -0.116 0.000 1.082 47 F CA 0.104 58.019 58.000 -0.142 0.000 0.929 47 F CB 2.384 41.233 39.000 -0.251 0.000 1.254 47 F HN 0.757 nan 8.300 nan 0.000 0.455 48 G N 1.556 109.743 108.800 -1.022 0.000 2.704 48 G HA2 0.549 4.517 3.960 0.012 0.000 0.293 48 G HA3 0.549 4.517 3.960 0.012 0.000 0.293 48 G C -2.018 172.343 174.900 -0.899 0.000 1.421 48 G CA -0.554 44.125 45.100 -0.702 0.000 0.870 48 G HN 1.017 nan 8.290 nan 0.000 0.492 49 S N -0.208 115.199 115.700 -0.488 0.000 2.541 49 S HA 0.846 5.323 4.470 0.012 0.000 0.280 49 S C -1.004 173.416 174.600 -0.300 0.000 1.112 49 S CA -0.778 57.211 58.200 -0.351 0.000 0.925 49 S CB 2.548 65.639 63.200 -0.181 0.000 1.067 49 S HN 0.872 nan 8.310 nan 0.000 0.479 50 K N 2.320 122.545 120.400 -0.293 0.000 2.542 50 K HA 0.585 4.912 4.320 0.012 0.000 0.259 50 K C -1.816 174.647 176.600 -0.229 0.000 0.932 50 K CA -0.730 55.368 56.287 -0.315 0.000 0.820 50 K CB 1.538 33.713 32.500 -0.543 0.000 1.345 50 K HN 0.784 nan 8.250 nan 0.000 0.432 51 I N 5.889 126.351 120.570 -0.180 0.000 2.336 51 I HA 0.360 4.538 4.170 0.012 0.000 0.292 51 I C 0.077 176.198 176.117 0.007 0.000 0.991 51 I CA -0.758 60.486 61.300 -0.093 0.000 1.227 51 I CB 1.005 38.964 38.000 -0.068 0.000 1.366 51 I HN 0.485 nan 8.210 nan 0.000 0.466 52 I N 2.682 123.291 120.570 0.065 0.000 2.797 52 I HA 0.587 4.764 4.170 0.012 0.000 0.307 52 I C -0.521 175.670 176.117 0.123 0.000 1.033 52 I CA -0.868 60.497 61.300 0.108 0.000 1.071 52 I CB 1.826 39.900 38.000 0.123 0.000 1.255 52 I HN 0.402 nan 8.210 nan 0.000 0.445 53 N N 3.587 122.315 118.700 0.046 0.000 2.422 53 N HA 0.406 5.153 4.740 0.012 0.000 0.266 53 N C -1.415 174.039 175.510 -0.093 0.000 1.007 53 N CA -0.371 52.568 53.050 -0.185 0.000 0.941 53 N CB 1.627 39.940 38.487 -0.289 0.000 1.115 53 N HN 0.554 nan 8.380 nan 0.000 0.492 54 V N 2.638 122.496 119.914 -0.093 0.000 2.325 54 V HA 0.437 4.565 4.120 0.012 0.000 0.280 54 V C 1.119 177.187 176.094 -0.045 0.000 1.016 54 V CA -0.407 61.876 62.300 -0.028 0.000 0.818 54 V CB 0.785 32.622 31.823 0.022 0.000 1.019 54 V HN 0.879 nan 8.190 nan 0.000 0.434 55 G N 3.484 112.259 108.800 -0.041 0.000 2.258 55 G HA2 0.000 3.968 3.960 0.012 0.000 0.274 55 G HA3 0.000 3.968 3.960 0.012 0.000 0.274 55 G C 1.145 176.017 174.900 -0.047 0.000 1.021 55 G CA 0.831 45.913 45.100 -0.031 0.000 0.798 55 G HN 2.255 nan 8.290 nan 0.000 0.507 56 G N -1.884 106.850 108.800 -0.111 0.000 2.176 56 G HA2 -0.200 3.767 3.960 0.012 0.000 0.232 56 G HA3 -0.200 3.767 3.960 0.012 0.000 0.232 56 G C 0.193 175.004 174.900 -0.149 0.000 0.986 56 G CA 0.776 45.794 45.100 -0.136 0.000 0.643 56 G HN 0.963 nan 8.290 nan 0.000 0.522 57 K N 0.042 120.376 120.400 -0.111 0.000 2.182 57 K HA 0.579 4.906 4.320 0.012 0.000 0.262 57 K C -0.868 175.674 176.600 -0.097 0.000 0.957 57 K CA -0.786 55.510 56.287 0.015 0.000 0.842 57 K CB 1.175 33.796 32.500 0.201 0.000 1.099 57 K HN 0.137 nan 8.250 nan 0.000 0.438 58 Y N 1.114 121.504 120.300 0.150 0.000 2.327 58 Y HA 0.242 4.800 4.550 0.014 0.000 0.336 58 Y C 0.077 176.069 175.900 0.153 0.000 1.035 58 Y CA -0.615 57.559 58.100 0.124 0.000 1.165 58 Y CB 1.217 39.748 38.460 0.118 0.000 1.181 58 Y HN 0.139 nan 8.280 nan 0.000 0.494 59 V N 4.691 124.716 119.914 0.185 0.000 2.444 59 V HA 0.281 4.408 4.120 0.012 0.000 0.294 59 V C -0.351 175.663 176.094 -0.133 0.000 1.022 59 V CA -1.503 60.788 62.300 -0.015 0.000 0.850 59 V CB 1.602 33.350 31.823 -0.125 0.000 0.992 59 V HN 0.600 nan 8.190 nan 0.000 0.426 60 K N 5.306 125.517 120.400 -0.316 0.000 2.258 60 K HA 0.562 4.890 4.320 0.012 0.000 0.284 60 K C -0.994 175.406 176.600 -0.335 0.000 1.051 60 K CA -0.430 55.579 56.287 -0.463 0.000 0.923 60 K CB 0.631 32.535 32.500 -0.994 0.000 1.046 60 K HN 0.604 nan 8.250 nan 0.000 0.474 61 L N 4.611 125.663 121.223 -0.285 0.000 2.295 61 L HA 0.300 4.647 4.340 0.012 0.000 0.285 61 L C -0.066 176.683 176.870 -0.202 0.000 1.035 61 L CA -0.601 54.053 54.840 -0.309 0.000 0.806 61 L CB 1.592 43.396 42.059 -0.424 0.000 1.214 61 L HN 0.574 nan 8.230 nan 0.000 0.426 62 Q N 4.594 124.359 119.800 -0.057 0.000 2.368 62 Q HA 0.526 4.873 4.340 0.012 0.000 0.263 62 Q C -1.018 175.096 176.000 0.189 0.000 1.009 62 Q CA -0.336 55.514 55.803 0.078 0.000 0.818 62 Q CB 2.378 31.346 28.738 0.384 0.000 1.239 62 Q HN 0.551 nan 8.270 nan 0.000 0.464 63 I N 2.204 122.691 120.570 -0.138 0.000 2.355 63 I HA 0.269 4.446 4.170 0.012 0.000 0.288 63 I C -0.975 175.244 176.117 0.170 0.000 0.999 63 I CA -0.675 60.696 61.300 0.119 0.000 1.163 63 I CB 0.803 38.831 38.000 0.046 0.000 1.316 63 I HN 0.426 nan 8.210 nan 0.000 0.454 64 W N 5.488 126.844 121.300 0.093 0.000 2.311 64 W HA 0.303 4.971 4.660 0.013 0.000 0.317 64 W C 0.160 176.817 176.519 0.230 0.000 1.065 64 W CA -0.700 56.747 57.345 0.169 0.000 1.364 64 W CB 0.331 29.788 29.460 -0.005 0.000 1.233 64 W HN 0.323 nan 8.180 nan 0.000 0.409 65 D N 2.118 122.737 120.400 0.365 0.000 2.280 65 D HA 0.096 4.743 4.640 0.012 0.000 0.236 65 D C 1.072 177.525 176.300 0.256 0.000 1.082 65 D CA -0.017 54.130 54.000 0.244 0.000 0.834 65 D CB 1.382 42.260 40.800 0.129 0.000 1.100 65 D HN 0.398 nan 8.370 nan 0.000 0.486 66 T N 0.615 115.267 114.554 0.163 0.000 3.252 66 T HA 0.289 4.646 4.350 0.012 0.000 0.250 66 T C 0.893 175.605 174.700 0.021 0.000 1.123 66 T CA -0.459 61.676 62.100 0.060 0.000 1.006 66 T CB -0.073 68.755 68.868 -0.066 0.000 0.992 66 T HN 0.405 nan 8.240 nan 0.000 0.547 67 A N 0.734 123.579 122.820 0.041 0.000 2.580 67 A HA 0.471 4.799 4.320 0.012 0.000 0.244 67 A C 1.796 179.399 177.584 0.032 0.000 1.045 67 A CA 0.333 52.386 52.037 0.027 0.000 0.761 67 A CB -1.170 17.854 19.000 0.041 0.000 0.962 67 A HN 1.515 nan 8.150 nan 0.000 0.512 68 G N 1.578 110.388 108.800 0.017 0.000 2.189 68 G HA2 -0.302 3.666 3.960 0.012 0.000 0.267 68 G HA3 -0.302 3.666 3.960 0.012 0.000 0.267 68 G C 0.435 175.342 174.900 0.011 0.000 0.975 68 G CA 0.895 46.004 45.100 0.015 0.000 0.644 68 G HN 0.934 nan 8.290 nan 0.000 0.537 69 Q N -0.771 119.034 119.800 0.008 0.000 2.141 69 Q HA 0.328 4.675 4.340 0.012 0.000 0.248 69 Q C 1.257 177.256 176.000 -0.001 0.000 0.834 69 Q CA 0.077 55.881 55.803 0.001 0.000 1.096 69 Q CB 0.508 29.244 28.738 -0.002 0.000 1.189 69 Q HN 0.531 nan 8.270 nan 0.000 0.471 70 E N 0.617 120.821 120.200 0.007 0.000 2.216 70 E HA -0.057 4.300 4.350 0.012 0.000 0.192 70 E C 0.815 177.407 176.600 -0.013 0.000 0.988 70 E CA 0.642 57.105 56.400 0.106 0.000 0.834 70 E CB 0.233 30.022 29.700 0.147 0.000 0.772 70 E HN -0.016 nan 8.360 nan 0.000 0.479 71 R N -0.503 119.835 120.500 -0.270 0.000 3.585 71 R HA 0.203 4.550 4.340 0.012 0.000 0.324 71 R C -0.912 174.925 176.300 -0.772 0.000 1.372 71 R CA 0.108 55.657 56.100 -0.919 0.000 1.291 71 R CB -0.321 29.555 30.300 -0.706 0.000 1.470 71 R HN 0.070 nan 8.270 nan 0.000 0.633 72 F N -4.115 115.872 119.950 0.062 0.000 1.533 72 F HA -0.221 4.313 4.527 0.011 0.000 0.460 72 F C 1.455 177.274 175.800 0.032 0.000 0.501 72 F CA -0.020 58.002 58.000 0.036 0.000 2.388 72 F CB -1.238 37.767 39.000 0.009 0.000 3.262 72 F HN 0.133 nan 8.300 nan 0.000 0.223 73 R N 1.650 122.239 120.500 0.149 0.000 2.103 73 R HA -0.170 4.177 4.340 0.012 0.000 0.242 73 R C 1.995 178.345 176.300 0.083 0.000 1.142 73 R CA 2.270 58.440 56.100 0.116 0.000 0.960 73 R CB -0.286 30.066 30.300 0.087 0.000 0.858 73 R HN 0.500 nan 8.270 nan 0.000 0.439 74 S N -0.796 114.892 115.700 -0.020 0.000 2.562 74 S HA 0.043 4.520 4.470 0.012 0.000 0.221 74 S C 0.839 175.411 174.600 -0.047 0.000 0.975 74 S CA -0.053 57.964 58.200 -0.305 0.000 0.918 74 S CB 0.500 63.278 63.200 -0.704 0.000 0.772 74 S HN 0.049 nan 8.310 nan 0.000 0.531 75 V N 3.588 123.551 119.914 0.082 0.000 2.056 75 V HA 0.388 4.516 4.120 0.012 0.000 0.267 75 V C 0.381 176.414 176.094 -0.101 0.000 1.535 75 V CA 0.127 62.432 62.300 0.008 0.000 1.475 75 V CB -1.024 30.880 31.823 0.135 0.000 1.441 75 V HN 0.694 nan 8.190 nan 0.000 0.500 76 T N -1.072 113.435 114.554 -0.079 0.000 2.864 76 T HA 0.526 4.883 4.350 0.012 0.000 0.299 76 T C 0.600 175.318 174.700 0.030 0.000 1.166 76 T CA -0.831 61.270 62.100 0.003 0.000 1.007 76 T CB 2.557 71.504 68.868 0.131 0.000 1.219 76 T HN 0.116 nan 8.240 nan 0.000 0.506 77 R N 1.496 122.016 120.500 0.032 0.000 2.091 77 R HA -0.100 4.248 4.340 0.012 0.000 0.238 77 R C 2.545 178.929 176.300 0.140 0.000 1.136 77 R CA 2.610 58.752 56.100 0.069 0.000 0.959 77 R CB -1.300 29.024 30.300 0.041 0.000 0.856 77 R HN 0.818 nan 8.270 nan 0.000 0.437 78 S N -1.204 114.593 115.700 0.162 0.000 2.382 78 S HA -0.183 4.294 4.470 0.012 0.000 0.228 78 S C 2.115 176.866 174.600 0.251 0.000 1.027 78 S CA 1.080 59.390 58.200 0.183 0.000 0.991 78 S CB -0.743 62.566 63.200 0.182 0.000 0.823 78 S HN 0.496 nan 8.310 nan 0.000 0.469 79 Y N 0.682 121.127 120.300 0.242 0.000 2.243 79 Y HA 0.082 4.639 4.550 0.011 0.000 0.293 79 Y C 1.921 177.925 175.900 0.174 0.000 1.124 79 Y CA 1.143 59.447 58.100 0.340 0.000 1.159 79 Y CB -0.319 38.420 38.460 0.464 0.000 1.008 79 Y HN 0.221 nan 8.280 nan 0.000 0.527 80 Y N 0.373 120.795 120.300 0.203 0.000 2.475 80 Y HA 0.087 4.644 4.550 0.012 0.000 0.289 80 Y C 1.300 177.149 175.900 -0.085 0.000 1.121 80 Y CA 0.362 58.507 58.100 0.076 0.000 1.257 80 Y CB -0.563 37.967 38.460 0.116 0.000 1.026 80 Y HN -0.103 nan 8.280 nan 0.000 0.555 81 R N 0.290 120.834 120.500 0.074 0.000 2.538 81 R HA 0.209 4.556 4.340 0.012 0.000 0.282 81 R C 1.191 177.435 176.300 -0.094 0.000 1.009 81 R CA 1.231 57.336 56.100 0.008 0.000 1.063 81 R CB -0.166 30.149 30.300 0.024 0.000 0.945 81 R HN 0.559 nan 8.270 nan 0.000 0.414 82 G N 1.963 110.732 108.800 -0.052 0.000 2.176 82 G HA2 -0.319 3.649 3.960 0.012 0.000 0.253 82 G HA3 -0.319 3.649 3.960 0.012 0.000 0.253 82 G C 0.082 174.936 174.900 -0.077 0.000 0.979 82 G CA 0.086 45.151 45.100 -0.057 0.000 0.641 82 G HN 0.961 nan 8.290 nan 0.000 0.530 83 A N 0.268 123.014 122.820 -0.124 0.000 2.454 83 A HA 0.783 5.111 4.320 0.012 0.000 0.260 83 A C 1.485 179.021 177.584 -0.079 0.000 1.106 83 A CA 1.067 53.031 52.037 -0.122 0.000 0.780 83 A CB 0.741 19.627 19.000 -0.190 0.000 1.044 83 A HN 1.715 nan 8.150 nan 0.000 0.498 84 A N 2.671 125.465 122.820 -0.043 0.000 2.030 84 A HA 0.495 4.823 4.320 0.012 0.000 0.215 84 A C 1.153 178.586 177.584 -0.252 0.000 1.164 84 A CA 1.162 53.118 52.037 -0.136 0.000 0.697 84 A CB -0.124 18.754 19.000 -0.204 0.000 0.827 84 A HN 1.577 nan 8.150 nan 0.000 0.457 85 G N -2.140 106.458 108.800 -0.337 0.000 2.660 85 G HA2 0.653 4.620 3.960 0.012 0.000 0.294 85 G HA3 0.653 4.620 3.960 0.012 0.000 0.294 85 G C -1.146 173.368 174.900 -0.644 0.000 1.369 85 G CA 0.065 44.744 45.100 -0.702 0.000 0.912 85 G HN 0.964 nan 8.290 nan 0.000 0.479 86 A N 0.381 122.873 122.820 -0.548 0.000 2.488 86 A HA 0.703 5.030 4.320 0.012 0.000 0.298 86 A C -1.487 175.882 177.584 -0.358 0.000 1.044 86 A CA -0.543 51.265 52.037 -0.381 0.000 0.693 86 A CB 1.639 20.494 19.000 -0.241 0.000 1.272 86 A HN 0.651 nan 8.150 nan 0.000 0.402 87 L N 2.188 123.218 121.223 -0.323 0.000 2.260 87 L HA 0.438 4.786 4.340 0.012 0.000 0.289 87 L C -0.331 176.424 176.870 -0.191 0.000 1.057 87 L CA -0.201 54.463 54.840 -0.294 0.000 0.811 87 L CB 1.128 42.945 42.059 -0.404 0.000 1.184 87 L HN 0.645 nan 8.230 nan 0.000 0.429 88 L N 6.055 127.211 121.223 -0.112 0.000 2.262 88 L HA 0.536 4.884 4.340 0.012 0.000 0.288 88 L C -0.579 176.291 176.870 0.001 0.000 1.035 88 L CA -0.141 54.663 54.840 -0.060 0.000 0.820 88 L CB 1.213 43.294 42.059 0.037 0.000 1.204 88 L HN 0.273 nan 8.230 nan 0.000 0.424 89 V N 6.924 126.796 119.914 -0.069 0.000 2.398 89 V HA 0.476 4.604 4.120 0.012 0.000 0.286 89 V C -0.332 175.808 176.094 0.076 0.000 1.026 89 V CA -0.522 61.757 62.300 -0.036 0.000 0.868 89 V CB 0.808 32.572 31.823 -0.099 0.000 0.982 89 V HN 0.766 nan 8.190 nan 0.000 0.443 90 Y N 1.435 121.762 120.300 0.046 0.000 2.693 90 Y HA 0.861 5.416 4.550 0.008 0.000 0.331 90 Y C -0.808 175.145 175.900 0.088 0.000 1.092 90 Y CA -1.852 56.297 58.100 0.082 0.000 1.131 90 Y CB 1.363 39.914 38.460 0.152 0.000 1.318 90 Y HN 0.501 nan 8.280 nan 0.000 0.510 91 D N 1.114 121.604 120.400 0.150 0.000 2.408 91 D HA 0.205 4.852 4.640 0.012 0.000 0.243 91 D C 0.703 177.095 176.300 0.154 0.000 1.075 91 D CA -0.684 53.343 54.000 0.045 0.000 0.832 91 D CB 1.239 42.092 40.800 0.087 0.000 1.162 91 D HN 0.773 nan 8.370 nan 0.000 0.515 92 I N 1.531 122.122 120.570 0.036 0.000 2.657 92 I HA -0.103 4.074 4.170 0.012 0.000 0.261 92 I C 1.374 177.555 176.117 0.107 0.000 1.212 92 I CA 1.563 62.946 61.300 0.138 0.000 1.453 92 I CB -0.461 37.587 38.000 0.079 0.000 1.092 92 I HN 0.362 nan 8.210 nan 0.000 0.452 93 T N -2.925 111.677 114.554 0.082 0.000 3.086 93 T HA 0.187 4.545 4.350 0.012 0.000 0.250 93 T C 0.780 175.523 174.700 0.072 0.000 1.074 93 T CA 0.150 62.288 62.100 0.062 0.000 0.988 93 T CB -0.186 68.709 68.868 0.045 0.000 0.988 93 T HN 0.291 nan 8.240 nan 0.000 0.530 94 S N 0.451 116.215 115.700 0.107 0.000 2.745 94 S HA 0.460 4.938 4.470 0.012 0.000 0.283 94 S C 0.785 175.463 174.600 0.129 0.000 1.170 94 S CA -0.889 57.374 58.200 0.104 0.000 1.119 94 S CB 1.260 64.522 63.200 0.104 0.000 1.035 94 S HN 0.376 nan 8.310 nan 0.000 0.483 95 R N 3.240 123.793 120.500 0.089 0.000 2.105 95 R HA -0.094 4.253 4.340 0.012 0.000 0.239 95 R C 1.431 177.798 176.300 0.112 0.000 1.135 95 R CA 2.323 58.476 56.100 0.089 0.000 0.967 95 R CB -0.152 30.176 30.300 0.047 0.000 0.861 95 R HN 0.665 nan 8.270 nan 0.000 0.442 96 E N -0.805 119.448 120.200 0.088 0.000 2.160 96 E HA -0.175 4.182 4.350 0.012 0.000 0.195 96 E C 1.892 178.553 176.600 0.101 0.000 0.991 96 E CA 1.946 58.390 56.400 0.075 0.000 0.810 96 E CB -0.220 29.517 29.700 0.063 0.000 0.742 96 E HN 0.616 nan 8.360 nan 0.000 0.466 97 T N -1.883 112.763 114.554 0.154 0.000 2.951 97 T HA -0.183 4.174 4.350 0.012 0.000 0.268 97 T C 1.862 176.685 174.700 0.205 0.000 1.073 97 T CA 0.892 63.118 62.100 0.210 0.000 1.134 97 T CB -0.404 68.608 68.868 0.240 0.000 0.884 97 T HN 0.272 nan 8.240 nan 0.000 0.479 98 Y N 2.731 123.019 120.300 -0.020 0.000 2.243 98 Y HA 0.093 4.646 4.550 0.005 0.000 0.293 98 Y C 2.074 177.788 175.900 -0.311 0.000 1.124 98 Y CA 1.149 59.046 58.100 -0.338 0.000 1.159 98 Y CB -0.502 37.677 38.460 -0.469 0.000 1.008 98 Y HN 0.118 nan 8.280 nan 0.000 0.527 99 N N 0.615 119.204 118.700 -0.185 0.000 2.289 99 N HA -0.128 4.620 4.740 0.012 0.000 0.184 99 N C 1.726 177.114 175.510 -0.203 0.000 1.016 99 N CA 1.235 54.140 53.050 -0.242 0.000 0.872 99 N CB -0.540 37.896 38.487 -0.086 0.000 0.973 99 N HN 0.505 nan 8.380 nan 0.000 0.433 100 A N 0.491 123.260 122.820 -0.086 0.000 2.167 100 A HA 0.097 4.425 4.320 0.012 0.000 0.214 100 A C 2.181 179.791 177.584 0.044 0.000 1.151 100 A CA 0.138 52.165 52.037 -0.018 0.000 0.735 100 A CB -0.418 18.657 19.000 0.125 0.000 0.802 100 A HN 0.174 nan 8.150 nan 0.000 0.467 101 L N -0.653 120.555 121.223 -0.025 0.000 2.043 101 L HA -0.223 4.124 4.340 0.012 0.000 0.212 101 L C 2.735 179.677 176.870 0.120 0.000 1.075 101 L CA 1.913 56.799 54.840 0.076 0.000 0.752 101 L CB -1.093 40.851 42.059 -0.191 0.000 0.891 101 L HN 0.329 nan 8.230 nan 0.000 0.432 102 T N -0.465 114.102 114.554 0.023 0.000 2.759 102 T HA -0.149 4.208 4.350 0.012 0.000 0.269 102 T C 1.693 176.398 174.700 0.009 0.000 1.042 102 T CA 1.460 63.599 62.100 0.066 0.000 1.140 102 T CB -0.291 68.596 68.868 0.031 0.000 0.864 102 T HN 0.341 nan 8.240 nan 0.000 0.455 103 N N 0.322 118.974 118.700 -0.081 0.000 2.084 103 N HA -0.090 4.657 4.740 0.012 0.000 0.190 103 N C 1.580 176.994 175.510 -0.161 0.000 1.030 103 N CA 1.170 54.104 53.050 -0.193 0.000 0.849 103 N CB -0.496 37.771 38.487 -0.367 0.000 1.012 103 N HN 0.597 nan 8.380 nan 0.000 0.423 104 W N 1.558 122.883 121.300 0.042 0.000 2.388 104 W HA 0.091 4.757 4.660 0.009 0.000 0.294 104 W C 2.199 178.768 176.519 0.084 0.000 1.212 104 W CA -0.026 57.366 57.345 0.079 0.000 1.271 104 W CB -0.471 29.037 29.460 0.080 0.000 1.126 104 W HN 0.002 nan 8.180 nan 0.000 0.535 105 L N -0.434 120.951 121.223 0.271 0.000 2.017 105 L HA -0.238 4.109 4.340 0.012 0.000 0.208 105 L C 2.412 179.352 176.870 0.117 0.000 1.073 105 L CA 1.616 56.556 54.840 0.167 0.000 0.745 105 L CB -1.274 40.851 42.059 0.110 0.000 0.894 105 L HN -0.049 nan 8.230 nan 0.000 0.432 106 T N -0.893 113.705 114.554 0.072 0.000 2.708 106 T HA -0.187 4.170 4.350 0.012 0.000 0.266 106 T C 1.429 176.154 174.700 0.042 0.000 1.037 106 T CA 1.545 63.662 62.100 0.028 0.000 1.146 106 T CB -0.286 68.572 68.868 -0.017 0.000 0.865 106 T HN 0.329 nan 8.240 nan 0.000 0.435 107 D N 1.460 121.899 120.400 0.065 0.000 2.106 107 D HA -0.083 4.564 4.640 0.012 0.000 0.191 107 D C 2.381 178.786 176.300 0.176 0.000 0.997 107 D CA 1.463 55.502 54.000 0.065 0.000 0.834 107 D CB -0.621 40.264 40.800 0.141 0.000 0.956 107 D HN 0.417 nan 8.370 nan 0.000 0.448 108 A N 0.894 123.927 122.820 0.355 0.000 1.902 108 A HA -0.191 4.137 4.320 0.012 0.000 0.217 108 A C 2.199 179.912 177.584 0.215 0.000 1.181 108 A CA 1.516 53.795 52.037 0.404 0.000 0.623 108 A CB -0.478 18.674 19.000 0.254 0.000 0.818 108 A HN 0.141 nan 8.150 nan 0.000 0.443 109 R N -1.271 119.301 120.500 0.119 0.000 2.115 109 R HA 0.039 4.386 4.340 0.012 0.000 0.226 109 R C 2.083 178.410 176.300 0.046 0.000 1.100 109 R CA 1.301 57.437 56.100 0.060 0.000 0.980 109 R CB -0.226 30.089 30.300 0.026 0.000 0.875 109 R HN 0.429 nan 8.270 nan 0.000 0.445 110 M N -0.128 119.495 119.600 0.038 0.000 2.236 110 M HA -0.021 4.466 4.480 0.012 0.000 0.266 110 M C 1.938 178.244 176.300 0.010 0.000 1.070 110 M CA 1.458 56.762 55.300 0.006 0.000 1.137 110 M CB -0.126 32.460 32.600 -0.024 0.000 1.378 110 M HN 0.176 nan 8.290 nan 0.000 0.426 111 L N -1.495 119.745 121.223 0.028 0.000 2.470 111 L HA 0.145 4.493 4.340 0.012 0.000 0.219 111 L C 2.279 179.237 176.870 0.147 0.000 1.071 111 L CA 0.162 55.012 54.840 0.016 0.000 0.850 111 L CB -0.322 41.598 42.059 -0.231 0.000 1.040 111 L HN 0.147 nan 8.230 nan 0.000 0.475 112 A N -0.161 122.786 122.820 0.213 0.000 2.179 112 A HA 0.380 4.708 4.320 0.012 0.000 0.224 112 A C 0.750 178.372 177.584 0.065 0.000 1.759 112 A CA 0.878 53.001 52.037 0.144 0.000 0.688 112 A CB 0.004 19.077 19.000 0.122 0.000 1.342 112 A HN 0.322 nan 8.150 nan 0.000 0.543 113 S N -3.469 112.258 115.700 0.045 0.000 2.587 113 S HA 0.342 4.819 4.470 0.012 0.000 0.269 113 S C -0.191 174.414 174.600 0.008 0.000 1.154 113 S CA -0.482 57.729 58.200 0.018 0.000 0.824 113 S CB 0.927 64.128 63.200 0.002 0.000 1.118 113 S HN 0.197 nan 8.310 nan 0.000 0.462 114 Q N 1.201 121.000 119.800 -0.002 0.000 2.226 114 Q HA -0.076 4.271 4.340 0.012 0.000 0.204 114 Q C 0.987 176.973 176.000 -0.024 0.000 0.975 114 Q CA 1.968 57.764 55.803 -0.011 0.000 0.866 114 Q CB -0.641 28.088 28.738 -0.014 0.000 0.915 114 Q HN 0.891 nan 8.270 nan 0.000 0.440 115 N N -0.263 118.419 118.700 -0.030 0.000 2.276 115 N HA 0.040 4.788 4.740 0.012 0.000 0.212 115 N C 0.427 175.896 175.510 -0.068 0.000 1.127 115 N CA -0.143 52.879 53.050 -0.047 0.000 0.834 115 N CB -0.283 38.178 38.487 -0.044 0.000 1.014 115 N HN 0.148 nan 8.380 nan 0.000 0.491 116 I N 0.987 121.519 120.570 -0.063 0.000 2.775 116 I HA -0.053 4.124 4.170 0.012 0.000 0.290 116 I C -0.371 175.670 176.117 -0.126 0.000 1.203 116 I CA -0.172 61.069 61.300 -0.097 0.000 1.433 116 I CB 0.653 38.608 38.000 -0.075 0.000 1.354 116 I HN -0.148 nan 8.210 nan 0.000 0.579 117 V N 9.087 128.891 119.914 -0.184 0.000 2.455 117 V HA 0.246 4.374 4.120 0.012 0.000 0.273 117 V C 0.364 176.320 176.094 -0.231 0.000 1.045 117 V CA -0.048 62.133 62.300 -0.198 0.000 0.976 117 V CB 0.764 32.448 31.823 -0.231 0.000 0.993 117 V HN 0.444 nan 8.190 nan 0.000 0.475 118 I N 6.027 126.498 120.570 -0.166 0.000 2.474 118 I HA 0.534 4.711 4.170 0.012 0.000 0.294 118 I C -0.435 175.610 176.117 -0.121 0.000 1.005 118 I CA -0.540 60.669 61.300 -0.151 0.000 1.113 118 I CB 2.118 40.068 38.000 -0.082 0.000 1.289 118 I HN 0.506 nan 8.210 nan 0.000 0.436 119 I N 6.755 127.242 120.570 -0.139 0.000 2.406 119 I HA 0.338 4.515 4.170 0.012 0.000 0.290 119 I C -1.033 175.080 176.117 -0.005 0.000 0.999 119 I CA -0.872 60.384 61.300 -0.073 0.000 1.124 119 I CB 1.581 39.505 38.000 -0.127 0.000 1.289 119 I HN 0.433 nan 8.210 nan 0.000 0.441 120 L N 8.697 130.002 121.223 0.137 0.000 2.360 120 L HA 0.374 4.721 4.340 0.012 0.000 0.276 120 L C -1.057 176.001 176.870 0.313 0.000 1.121 120 L CA 0.331 55.341 54.840 0.284 0.000 0.845 120 L CB 0.384 42.694 42.059 0.419 0.000 1.143 120 L HN 0.688 nan 8.230 nan 0.000 0.452 121 C N 4.584 123.993 119.300 0.183 0.000 2.293 121 C HA 0.632 5.099 4.460 0.012 0.000 0.323 121 C C 0.804 175.700 174.990 -0.157 0.000 1.240 121 C CA -0.980 58.042 59.018 0.006 0.000 1.497 121 C CB 0.257 27.932 27.740 -0.110 0.000 2.171 121 C HN 0.998 nan 8.230 nan 0.000 0.465 122 G N 3.158 111.826 108.800 -0.220 0.000 2.457 122 G HA2 0.330 4.298 3.960 0.012 0.000 0.316 122 G HA3 0.330 4.298 3.960 0.012 0.000 0.316 122 G C -0.285 174.365 174.900 -0.416 0.000 1.030 122 G CA 0.058 44.661 45.100 -0.827 0.000 1.073 122 G HN 0.731 nan 8.290 nan 0.000 0.430 123 N N 1.280 119.742 118.700 -0.396 0.000 2.458 123 N HA 0.289 5.036 4.740 0.012 0.000 0.271 123 N C 0.643 176.092 175.510 -0.102 0.000 1.210 123 N CA -0.490 52.459 53.050 -0.169 0.000 0.978 123 N CB 0.476 38.901 38.487 -0.105 0.000 1.206 123 N HN 0.515 nan 8.380 nan 0.000 0.536 124 K N -0.708 119.668 120.400 -0.040 0.000 3.218 124 K HA -0.202 4.126 4.320 0.012 0.000 0.276 124 K C 0.313 176.899 176.600 -0.023 0.000 1.173 124 K CA 0.855 57.132 56.287 -0.017 0.000 0.812 124 K CB -1.663 30.840 32.500 0.005 0.000 1.275 124 K HN 0.773 nan 8.250 nan 0.000 0.504 125 K N 0.683 121.065 120.400 -0.030 0.000 2.360 125 K HA -0.163 4.164 4.320 0.012 0.000 0.201 125 K C 1.232 177.819 176.600 -0.022 0.000 1.046 125 K CA 1.818 58.095 56.287 -0.017 0.000 0.945 125 K CB -0.056 32.432 32.500 -0.020 0.000 0.750 125 K HN 0.447 nan 8.250 nan 0.000 0.464 126 D N 1.809 122.188 120.400 -0.035 0.000 2.264 126 D HA -0.175 4.472 4.640 0.012 0.000 0.208 126 D C 1.142 177.422 176.300 -0.033 0.000 0.966 126 D CA 0.639 54.613 54.000 -0.043 0.000 0.864 126 D CB -0.212 40.547 40.800 -0.068 0.000 0.933 126 D HN 0.313 nan 8.370 nan 0.000 0.499 127 L N 2.530 123.739 121.223 -0.023 0.000 2.821 127 L HA 0.032 4.379 4.340 0.012 0.000 0.239 127 L C 1.355 178.224 176.870 -0.002 0.000 1.391 127 L CA -0.496 54.337 54.840 -0.012 0.000 1.231 127 L CB -0.182 41.875 42.059 -0.003 0.000 1.598 127 L HN -0.066 nan 8.230 nan 0.000 0.428 128 D N 1.054 121.450 120.400 -0.005 0.000 2.133 128 D HA -0.274 4.373 4.640 0.012 0.000 0.195 128 D C 1.922 178.225 176.300 0.005 0.000 0.997 128 D CA 1.594 55.594 54.000 0.001 0.000 0.840 128 D CB 0.111 40.908 40.800 -0.006 0.000 0.947 128 D HN 0.324 nan 8.370 nan 0.000 0.452 129 A N 0.225 123.046 122.820 0.001 0.000 2.125 129 A HA -0.122 4.205 4.320 0.012 0.000 0.219 129 A C 1.293 178.882 177.584 0.007 0.000 1.156 129 A CA 1.515 53.554 52.037 0.003 0.000 0.671 129 A CB -0.145 18.855 19.000 -0.000 0.000 0.794 129 A HN 0.150 nan 8.150 nan 0.000 0.459 130 D N -1.281 119.125 120.400 0.010 0.000 2.440 130 D HA 0.090 4.738 4.640 0.012 0.000 0.216 130 D C 0.563 176.875 176.300 0.021 0.000 1.150 130 D CA -0.158 53.851 54.000 0.015 0.000 0.832 130 D CB -0.050 40.760 40.800 0.016 0.000 0.992 130 D HN 0.400 nan 8.370 nan 0.000 0.502 131 R N 1.531 122.043 120.500 0.021 0.000 2.522 131 R HA 0.022 4.369 4.340 0.012 0.000 0.284 131 R C 0.512 176.824 176.300 0.020 0.000 1.032 131 R CA 0.607 56.724 56.100 0.027 0.000 1.049 131 R CB 0.476 30.795 30.300 0.031 0.000 0.956 131 R HN -0.005 nan 8.270 nan 0.000 0.422 132 E N 2.437 122.649 120.200 0.020 0.000 2.490 132 E HA 0.097 4.455 4.350 0.012 0.000 0.209 132 E C -0.638 175.933 176.600 -0.047 0.000 0.971 132 E CA 0.015 56.415 56.400 -0.000 0.000 0.988 132 E CB 1.250 30.960 29.700 0.016 0.000 1.029 132 E HN 0.293 nan 8.360 nan 0.000 0.496 133 V N 2.239 122.117 119.914 -0.059 0.000 2.531 133 V HA 0.184 4.311 4.120 0.012 0.000 0.301 133 V C 0.259 176.301 176.094 -0.087 0.000 1.034 133 V CA -0.971 61.210 62.300 -0.199 0.000 0.865 133 V CB 1.556 33.177 31.823 -0.337 0.000 0.995 133 V HN 0.157 nan 8.190 nan 0.000 0.424 134 T N 0.921 115.414 114.554 -0.102 0.000 2.868 134 T HA 0.297 4.654 4.350 0.012 0.000 0.292 134 T C 0.896 175.649 174.700 0.088 0.000 1.028 134 T CA -0.164 61.951 62.100 0.024 0.000 1.059 134 T CB 0.838 69.723 68.868 0.028 0.000 0.991 134 T HN 0.466 nan 8.240 nan 0.000 0.531 135 F N 1.309 121.312 119.950 0.089 0.000 2.126 135 F HA -0.012 4.522 4.527 0.011 0.000 0.299 135 F C 1.853 177.751 175.800 0.163 0.000 1.096 135 F CA 1.360 59.486 58.000 0.210 0.000 1.255 135 F CB -0.404 38.703 39.000 0.178 0.000 0.997 135 F HN 0.511 nan 8.300 nan 0.000 0.479 136 L N 0.063 121.390 121.223 0.172 0.000 2.093 136 L HA -0.174 4.173 4.340 0.012 0.000 0.208 136 L C 2.557 179.377 176.870 -0.083 0.000 1.085 136 L CA 1.732 56.606 54.840 0.057 0.000 0.755 136 L CB -0.790 41.357 42.059 0.146 0.000 0.904 136 L HN 0.252 nan 8.230 nan 0.000 0.435 137 E N 0.466 120.614 120.200 -0.087 0.000 2.077 137 E HA -0.239 4.119 4.350 0.012 0.000 0.193 137 E C 2.169 178.678 176.600 -0.151 0.000 0.989 137 E CA 1.212 57.549 56.400 -0.105 0.000 0.800 137 E CB 0.059 29.680 29.700 -0.132 0.000 0.746 137 E HN 0.458 nan 8.360 nan 0.000 0.452 138 A N 0.448 123.080 122.820 -0.312 0.000 1.929 138 A HA -0.121 4.206 4.320 0.012 0.000 0.216 138 A C 2.287 179.436 177.584 -0.725 0.000 1.176 138 A CA 1.563 53.333 52.037 -0.446 0.000 0.628 138 A CB -0.626 18.040 19.000 -0.557 0.000 0.816 138 A HN 0.324 nan 8.150 nan 0.000 0.444 139 S N -0.535 114.714 115.700 -0.752 0.000 2.368 139 S HA -0.208 4.270 4.470 0.012 0.000 0.225 139 S C 2.227 176.686 174.600 -0.235 0.000 1.030 139 S CA 1.563 59.449 58.200 -0.524 0.000 0.999 139 S CB -0.386 62.555 63.200 -0.432 0.000 0.844 139 S HN 0.626 nan 8.310 nan 0.000 0.459 140 R N -0.793 119.617 120.500 -0.151 0.000 2.081 140 R HA -0.093 4.255 4.340 0.012 0.000 0.235 140 R C 2.145 178.423 176.300 -0.036 0.000 1.131 140 R CA 1.708 57.772 56.100 -0.060 0.000 0.960 140 R CB -0.618 29.669 30.300 -0.022 0.000 0.856 140 R HN 0.534 nan 8.270 nan 0.000 0.436 141 F N 1.251 121.100 119.950 -0.167 0.000 2.095 141 F HA -0.183 4.355 4.527 0.019 0.000 0.298 141 F C 2.124 177.823 175.800 -0.168 0.000 1.104 141 F CA 1.672 59.579 58.000 -0.155 0.000 1.232 141 F CB -0.558 38.350 39.000 -0.154 0.000 0.987 141 F HN 0.126 nan 8.300 nan 0.000 0.475 142 A N 0.140 122.860 122.820 -0.167 0.000 1.883 142 A HA -0.252 4.075 4.320 0.012 0.000 0.217 142 A C 2.148 179.614 177.584 -0.198 0.000 1.186 142 A CA 1.904 53.821 52.037 -0.201 0.000 0.624 142 A CB -0.944 17.993 19.000 -0.105 0.000 0.822 142 A HN 0.622 nan 8.150 nan 0.000 0.444 143 Q N -0.683 119.032 119.800 -0.141 0.000 2.124 143 Q HA -0.216 4.131 4.340 0.012 0.000 0.202 143 Q C 1.877 177.792 176.000 -0.141 0.000 0.977 143 Q CA 1.647 57.388 55.803 -0.104 0.000 0.850 143 Q CB -0.206 28.495 28.738 -0.062 0.000 0.901 143 Q HN 0.789 nan 8.270 nan 0.000 0.429 144 E N 0.529 120.609 120.200 -0.200 0.000 2.208 144 E HA -0.093 4.264 4.350 0.012 0.000 0.193 144 E C 0.559 176.990 176.600 -0.283 0.000 0.988 144 E CA 0.684 56.954 56.400 -0.216 0.000 0.828 144 E CB 0.129 29.701 29.700 -0.215 0.000 0.763 144 E HN 0.323 nan 8.360 nan 0.000 0.478 145 N N 0.704 119.159 118.700 -0.409 0.000 2.273 145 N HA 0.050 4.797 4.740 0.012 0.000 0.231 145 N C -1.083 174.283 175.510 -0.240 0.000 1.134 145 N CA 0.015 52.831 53.050 -0.391 0.000 0.856 145 N CB 0.679 38.768 38.487 -0.664 0.000 1.068 145 N HN -0.015 nan 8.380 nan 0.000 0.510 146 E N 0.508 120.602 120.200 -0.177 0.000 2.320 146 E HA -0.217 4.141 4.350 0.012 0.000 0.234 146 E C -0.887 175.653 176.600 -0.101 0.000 1.183 146 E CA 0.584 56.914 56.400 -0.116 0.000 0.713 146 E CB -1.466 28.176 29.700 -0.097 0.000 1.226 146 E HN 0.475 nan 8.360 nan 0.000 0.382 147 L N 0.234 121.398 121.223 -0.099 0.000 2.386 147 L HA 0.511 4.858 4.340 0.012 0.000 0.271 147 L C 0.728 177.600 176.870 0.003 0.000 0.993 147 L CA -0.913 53.894 54.840 -0.054 0.000 0.819 147 L CB 1.558 43.583 42.059 -0.057 0.000 1.294 147 L HN -0.004 nan 8.230 nan 0.000 0.414 148 M N 2.433 122.044 119.600 0.018 0.000 2.207 148 M HA 0.300 4.787 4.480 0.012 0.000 0.311 148 M C -0.894 175.514 176.300 0.180 0.000 1.127 148 M CA 0.512 55.850 55.300 0.064 0.000 1.181 148 M CB 0.660 33.268 32.600 0.012 0.000 1.409 148 M HN 0.378 nan 8.290 nan 0.000 0.461 149 F N 2.164 122.117 119.950 0.005 0.000 2.604 149 F HA 0.683 5.206 4.527 -0.007 0.000 0.316 149 F C -2.274 173.561 175.800 0.058 0.000 1.136 149 F CA -0.913 57.106 58.000 0.033 0.000 0.989 149 F CB 1.099 40.110 39.000 0.018 0.000 1.258 149 F HN 0.399 nan 8.300 nan 0.000 0.451 150 L N 4.607 125.459 121.223 -0.619 0.000 2.434 150 L HA 0.476 4.824 4.340 0.012 0.000 0.260 150 L C -0.879 175.576 176.870 -0.691 0.000 0.983 150 L CA -0.868 53.591 54.840 -0.636 0.000 0.820 150 L CB 2.655 44.564 42.059 -0.250 0.000 1.361 150 L HN 0.557 nan 8.230 nan 0.000 0.410 151 E N 0.949 120.867 120.200 -0.469 0.000 2.266 151 E HA 0.502 4.859 4.350 0.012 0.000 0.277 151 E C -0.740 175.777 176.600 -0.138 0.000 1.018 151 E CA -0.378 55.900 56.400 -0.204 0.000 0.840 151 E CB 1.909 31.603 29.700 -0.010 0.000 1.082 151 E HN 0.616 nan 8.360 nan 0.000 0.395 152 T N -1.260 113.228 114.554 -0.110 0.000 2.901 152 T HA 0.543 4.900 4.350 0.012 0.000 0.293 152 T C -0.485 174.190 174.700 -0.041 0.000 1.084 152 T CA -0.954 61.106 62.100 -0.068 0.000 1.008 152 T CB 1.790 70.621 68.868 -0.062 0.000 1.170 152 T HN 0.224 nan 8.240 nan 0.000 0.509 153 S N -0.395 115.298 115.700 -0.011 0.000 2.779 153 S HA 0.585 5.062 4.470 0.012 0.000 0.293 153 S C 1.120 175.751 174.600 0.052 0.000 1.150 153 S CA -0.195 58.006 58.200 0.001 0.000 1.057 153 S CB 0.603 63.787 63.200 -0.028 0.000 1.021 153 S HN 1.112 nan 8.310 nan 0.000 0.485 154 A N 4.584 127.472 122.820 0.114 0.000 2.019 154 A HA 0.014 4.341 4.320 0.012 0.000 0.219 154 A C 1.846 179.593 177.584 0.272 0.000 1.164 154 A CA 1.394 53.573 52.037 0.236 0.000 0.644 154 A CB -0.557 18.632 19.000 0.315 0.000 0.805 154 A HN 0.855 nan 8.150 nan 0.000 0.449 155 L N 0.245 121.469 121.223 0.002 0.000 2.005 155 L HA -0.113 4.235 4.340 0.012 0.000 0.207 155 L C 2.689 179.454 176.870 -0.176 0.000 1.072 155 L CA 2.941 57.528 54.840 -0.422 0.000 0.744 155 L CB -0.748 40.948 42.059 -0.604 0.000 0.895 155 L HN 0.506 nan 8.230 nan 0.000 0.433 156 T N -4.240 110.258 114.554 -0.093 0.000 3.067 156 T HA 0.306 4.663 4.350 0.012 0.000 0.257 156 T C 1.518 176.222 174.700 0.007 0.000 1.105 156 T CA 0.511 62.582 62.100 -0.048 0.000 1.104 156 T CB 0.075 68.914 68.868 -0.048 0.000 0.925 156 T HN 0.685 nan 8.240 nan 0.000 0.498 157 G N 1.261 110.086 108.800 0.042 0.000 2.195 157 G HA2 -0.267 3.700 3.960 0.012 0.000 0.246 157 G HA3 -0.267 3.700 3.960 0.012 0.000 0.246 157 G C -0.106 174.829 174.900 0.058 0.000 0.984 157 G CA 0.148 45.292 45.100 0.074 0.000 0.633 157 G HN 0.850 nan 8.290 nan 0.000 0.525 158 E N 0.966 121.181 120.200 0.025 0.000 2.480 158 E HA 0.270 4.627 4.350 0.012 0.000 0.258 158 E C 1.173 177.779 176.600 0.010 0.000 0.984 158 E CA 0.607 57.012 56.400 0.009 0.000 0.930 158 E CB -0.443 29.247 29.700 -0.016 0.000 0.936 158 E HN 0.469 nan 8.360 nan 0.000 0.466 159 N N 1.759 120.466 118.700 0.012 0.000 2.815 159 N HA -0.277 4.471 4.740 0.012 0.000 0.247 159 N C 0.658 176.184 175.510 0.026 0.000 1.030 159 N CA 0.462 53.513 53.050 0.002 0.000 0.881 159 N CB -0.775 37.685 38.487 -0.045 0.000 1.134 159 N HN 0.263 nan 8.380 nan 0.000 0.582 160 V N 0.303 120.266 119.914 0.081 0.000 2.255 160 V HA -0.212 3.915 4.120 0.012 0.000 0.243 160 V C 2.257 178.481 176.094 0.216 0.000 1.038 160 V CA 2.428 64.817 62.300 0.148 0.000 1.008 160 V CB -0.411 31.540 31.823 0.213 0.000 0.645 160 V HN 0.332 nan 8.190 nan 0.000 0.449 161 E N 0.501 120.855 120.200 0.256 0.000 2.085 161 E HA -0.289 4.068 4.350 0.012 0.000 0.194 161 E C 2.083 178.794 176.600 0.185 0.000 0.994 161 E CA 1.789 58.378 56.400 0.315 0.000 0.801 161 E CB -0.247 29.630 29.700 0.295 0.000 0.743 161 E HN 0.566 nan 8.360 nan 0.000 0.453 162 E N 0.055 120.322 120.200 0.112 0.000 2.085 162 E HA -0.193 4.165 4.350 0.012 0.000 0.194 162 E C 1.796 178.407 176.600 0.019 0.000 0.994 162 E CA 1.555 57.991 56.400 0.060 0.000 0.801 162 E CB -0.566 29.151 29.700 0.027 0.000 0.743 162 E HN 0.367 nan 8.360 nan 0.000 0.453 163 A N -0.392 122.406 122.820 -0.036 0.000 1.883 163 A HA -0.174 4.154 4.320 0.012 0.000 0.217 163 A C 2.137 179.605 177.584 -0.195 0.000 1.186 163 A CA 1.693 53.633 52.037 -0.162 0.000 0.624 163 A CB -1.021 17.808 19.000 -0.284 0.000 0.822 163 A HN 0.371 nan 8.150 nan 0.000 0.444 164 F N -0.380 119.458 119.950 -0.188 0.000 2.146 164 F HA -0.113 4.423 4.527 0.016 0.000 0.298 164 F C 2.451 178.288 175.800 0.061 0.000 1.096 164 F CA 1.446 59.369 58.000 -0.129 0.000 1.275 164 F CB -0.503 38.060 39.000 -0.728 0.000 1.008 164 F HN 0.024 nan 8.300 nan 0.000 0.480 165 V N -0.231 119.803 119.914 0.201 0.000 2.307 165 V HA -0.292 3.835 4.120 0.012 0.000 0.245 165 V C 2.216 178.387 176.094 0.128 0.000 1.045 165 V CA 1.841 64.244 62.300 0.172 0.000 1.024 165 V CB -0.755 31.152 31.823 0.140 0.000 0.651 165 V HN 0.362 nan 8.190 nan 0.000 0.449 166 Q N -1.310 118.533 119.800 0.072 0.000 2.124 166 Q HA -0.247 4.100 4.340 0.012 0.000 0.202 166 Q C 2.457 178.473 176.000 0.027 0.000 0.977 166 Q CA 1.927 57.751 55.803 0.035 0.000 0.850 166 Q CB -0.527 28.212 28.738 0.001 0.000 0.901 166 Q HN 0.727 nan 8.270 nan 0.000 0.429 167 C N 0.398 119.713 119.300 0.025 0.000 2.436 167 C HA -0.128 4.340 4.460 0.012 0.000 0.277 167 C C 2.895 177.950 174.990 0.109 0.000 1.241 167 C CA 1.155 60.153 59.018 -0.033 0.000 1.721 167 C CB -1.014 26.609 27.740 -0.195 0.000 2.043 167 C HN 0.612 nan 8.230 nan 0.000 0.472 168 A N 0.166 123.204 122.820 0.363 0.000 1.908 168 A HA -0.217 4.110 4.320 0.012 0.000 0.218 168 A C 2.349 180.054 177.584 0.201 0.000 1.181 168 A CA 1.920 54.209 52.037 0.420 0.000 0.627 168 A CB -0.788 18.464 19.000 0.421 0.000 0.818 168 A HN 0.756 nan 8.150 nan 0.000 0.445 169 R N -0.474 120.097 120.500 0.118 0.000 2.081 169 R HA -0.182 4.166 4.340 0.012 0.000 0.235 169 R C 2.204 178.507 176.300 0.005 0.000 1.131 169 R CA 1.918 58.049 56.100 0.051 0.000 0.960 169 R CB -0.182 30.142 30.300 0.040 0.000 0.856 169 R HN 0.364 nan 8.270 nan 0.000 0.436 170 K N 0.890 121.282 120.400 -0.013 0.000 2.057 170 K HA -0.077 4.250 4.320 0.012 0.000 0.207 170 K C 1.825 178.369 176.600 -0.094 0.000 1.049 170 K CA 1.550 57.805 56.287 -0.052 0.000 0.931 170 K CB -0.305 32.156 32.500 -0.065 0.000 0.714 170 K HN 0.247 nan 8.250 nan 0.000 0.440 171 I N 0.423 120.909 120.570 -0.140 0.000 2.163 171 I HA -0.307 3.870 4.170 0.012 0.000 0.243 171 I C 2.135 178.127 176.117 -0.207 0.000 1.085 171 I CA 1.245 62.384 61.300 -0.268 0.000 1.347 171 I CB -0.274 37.382 38.000 -0.573 0.000 1.044 171 I HN 0.121 nan 8.210 nan 0.000 0.408 172 L N 0.354 121.505 121.223 -0.120 0.000 2.083 172 L HA -0.227 4.120 4.340 0.012 0.000 0.209 172 L C 2.312 179.137 176.870 -0.075 0.000 1.083 172 L CA 1.163 55.934 54.840 -0.115 0.000 0.752 172 L CB -0.688 41.306 42.059 -0.108 0.000 0.899 172 L HN 0.328 nan 8.230 nan 0.000 0.433 173 N N 0.337 119.004 118.700 -0.055 0.000 2.120 173 N HA -0.164 4.584 4.740 0.012 0.000 0.188 173 N C 1.727 177.215 175.510 -0.037 0.000 1.024 173 N CA 1.247 54.275 53.050 -0.036 0.000 0.852 173 N CB -0.086 38.383 38.487 -0.030 0.000 1.003 173 N HN 0.351 nan 8.380 nan 0.000 0.424 174 K N 0.338 120.703 120.400 -0.058 0.000 2.155 174 K HA 0.066 4.393 4.320 0.012 0.000 0.203 174 K C 2.014 178.592 176.600 -0.036 0.000 1.052 174 K CA 0.516 56.771 56.287 -0.053 0.000 0.948 174 K CB 0.031 32.485 32.500 -0.076 0.000 0.728 174 K HN 0.179 nan 8.250 nan 0.000 0.448 175 I N 1.312 121.860 120.570 -0.038 0.000 2.179 175 I HA -0.268 3.910 4.170 0.012 0.000 0.242 175 I C 2.616 178.751 176.117 0.030 0.000 1.088 175 I CA 1.305 62.612 61.300 0.011 0.000 1.357 175 I CB -0.200 37.824 38.000 0.041 0.000 1.051 175 I HN 0.241 nan 8.210 nan 0.000 0.409 176 E N 0.905 121.115 120.200 0.017 0.000 2.110 176 E HA -0.202 4.156 4.350 0.012 0.000 0.193 176 E C 1.999 178.611 176.600 0.019 0.000 0.988 176 E CA 1.586 58.002 56.400 0.027 0.000 0.804 176 E CB 0.107 29.818 29.700 0.019 0.000 0.745 176 E HN 0.389 nan 8.360 nan 0.000 0.458 177 S N -0.768 114.935 115.700 0.006 0.000 2.561 177 S HA 0.110 4.588 4.470 0.012 0.000 0.225 177 S C 1.294 175.897 174.600 0.006 0.000 0.977 177 S CA 0.552 58.754 58.200 0.003 0.000 0.926 177 S CB 0.491 63.686 63.200 -0.007 0.000 0.769 177 S HN 0.587 nan 8.310 nan 0.000 0.533 178 G N 1.585 110.392 108.800 0.011 0.000 2.143 178 G HA2 -0.294 3.673 3.960 0.012 0.000 0.248 178 G HA3 -0.294 3.673 3.960 0.012 0.000 0.248 178 G C 0.511 175.414 174.900 0.005 0.000 0.991 178 G CA 0.532 45.641 45.100 0.015 0.000 0.689 178 G HN 0.549 nan 8.290 nan 0.000 0.522 179 E N -0.968 119.229 120.200 -0.005 0.000 2.230 179 E HA 0.247 4.604 4.350 0.012 0.000 0.192 179 E C 1.079 177.669 176.600 -0.017 0.000 0.987 179 E CA 0.384 56.776 56.400 -0.014 0.000 0.841 179 E CB 0.227 29.912 29.700 -0.025 0.000 0.783 179 E HN 0.535 nan 8.360 nan 0.000 0.481 180 L N 1.185 122.399 121.223 -0.016 0.000 2.346 180 L HA 0.322 4.670 4.340 0.012 0.000 0.276 180 L C -0.485 176.393 176.870 0.014 0.000 1.006 180 L CA -0.792 54.038 54.840 -0.017 0.000 0.817 180 L CB 1.807 43.835 42.059 -0.051 0.000 1.272 180 L HN -0.084 nan 8.230 nan 0.000 0.421 181 D N 4.657 125.071 120.400 0.024 0.000 2.317 181 D HA 0.213 4.860 4.640 0.012 0.000 0.234 181 D C -1.723 174.623 176.300 0.077 0.000 1.112 181 D CA -1.515 52.516 54.000 0.051 0.000 0.840 181 D CB 2.289 43.114 40.800 0.042 0.000 1.078 181 D HN 0.266 nan 8.370 nan 0.000 0.486 182 P HA -0.002 nan 4.420 nan 0.000 0.236 182 P C 0.506 177.915 177.300 0.183 0.000 1.177 182 P CA 0.492 63.713 63.100 0.202 0.000 0.773 182 P CB 0.773 32.659 31.700 0.310 0.000 0.878 183 E N -0.699 119.576 120.200 0.126 0.000 2.472 183 E HA 0.081 4.438 4.350 0.012 0.000 0.196 183 E C 1.237 177.885 176.600 0.079 0.000 1.033 183 E CA -0.039 56.422 56.400 0.101 0.000 0.886 183 E CB 0.150 29.897 29.700 0.079 0.000 0.944 183 E HN 0.316 nan 8.360 nan 0.000 0.492 184 R N 0.169 120.711 120.500 0.070 0.000 2.571 184 R HA 0.187 4.534 4.340 0.012 0.000 0.259 184 R C 1.603 177.934 176.300 0.051 0.000 1.226 184 R CA -0.248 55.882 56.100 0.051 0.000 1.157 184 R CB 0.414 30.736 30.300 0.037 0.000 1.220 184 R HN -0.045 nan 8.270 nan 0.000 0.605 185 M N -0.214 119.406 119.600 0.033 0.000 2.226 185 M HA -0.151 4.336 4.480 0.012 0.000 0.257 185 M C 0.528 176.840 176.300 0.019 0.000 1.070 185 M CA 2.831 58.144 55.300 0.023 0.000 1.087 185 M CB -0.266 32.340 32.600 0.010 0.000 1.278 185 M HN 0.800 nan 8.290 nan 0.000 0.426 186 G N 0.000 108.800 108.800 -0.001 0.000 5.446 186 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 186 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 186 G CA 0.000 45.079 45.100 -0.036 0.000 0.502 186 G HN 0.000 nan 8.290 nan 0.000 0.925