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 2otd_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNWPYPRIVA HRGGGKLAPE NTLAAIDVGA KYGHKXIEFD AKLSKDGEIF DATA SEQUENCE LLHDDNLERT SNGWGVAGEL NWQDLLRVDA GSWYSKAFKG EPLPLLSQVA DATA SEQUENCE ERCREHGXXA NIEIKPTTGT GPLTGKXVAL AARQLWAGXT PPLLSSFEID DATA SEQUENCE ALEAAQQAAP ELPRGLLLDE WRDDWRELTA RLGCVSIHLN HKLLDKARVX DATA SEQUENCE QLKDAGLRIL VYTVNKPQHA AELLRWGVDC ICTDAIDVIG PNFTA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.693 174.600 0.155 0.000 1.055 2 S CA 0.000 58.262 58.200 0.104 0.000 1.107 2 S CB 0.000 63.273 63.200 0.122 0.000 0.593 3 N N 1.726 120.517 118.700 0.151 0.000 2.444 3 N HA 0.203 4.943 4.740 -0.000 0.000 0.255 3 N C -0.808 174.868 175.510 0.276 0.000 1.255 3 N CA -0.254 52.897 53.050 0.168 0.000 0.933 3 N CB 0.934 39.472 38.487 0.086 0.000 1.143 3 N HN 0.851 nan 8.380 nan 0.000 0.453 4 W N 2.698 123.982 121.300 -0.027 0.000 2.527 4 W HA 0.243 4.903 4.660 -0.000 0.000 0.293 4 W C -2.310 174.123 176.519 -0.144 0.000 1.036 4 W CA -1.121 56.206 57.345 -0.030 0.000 1.233 4 W CB 1.369 30.866 29.460 0.061 0.000 1.116 4 W HN 0.585 nan 8.180 nan 0.000 0.335 5 P HA 0.082 nan 4.420 nan 0.000 0.255 5 P C -0.270 176.632 177.300 -0.665 0.000 1.248 5 P CA 0.441 63.182 63.100 -0.598 0.000 0.807 5 P CB 0.312 31.642 31.700 -0.615 0.000 1.150 6 Y N 1.593 121.508 120.300 -0.641 0.000 2.309 6 Y HA 0.335 4.885 4.550 0.000 0.000 0.327 6 Y C -1.534 174.267 175.900 -0.164 0.000 1.172 6 Y CA -2.713 55.096 58.100 -0.483 0.000 1.280 6 Y CB -0.939 37.030 38.460 -0.817 0.000 1.234 6 Y HN -0.066 nan 8.280 nan 0.000 0.512 7 P HA 0.177 nan 4.420 nan 0.000 0.270 7 P C 0.514 177.917 177.300 0.172 0.000 1.223 7 P CA -0.312 62.863 63.100 0.126 0.000 0.785 7 P CB 0.783 32.558 31.700 0.126 0.000 0.923 8 R N 0.586 121.184 120.500 0.164 0.000 2.105 8 R HA -0.028 4.312 4.340 -0.000 0.000 0.239 8 R C 0.435 176.818 176.300 0.139 0.000 1.135 8 R CA 1.108 57.306 56.100 0.163 0.000 0.967 8 R CB -0.052 30.339 30.300 0.152 0.000 0.861 8 R HN 0.421 nan 8.270 nan 0.000 0.442 9 I N 0.518 121.175 120.570 0.145 0.000 2.569 9 I HA 0.298 4.468 4.170 -0.000 0.000 0.296 9 I C -0.573 175.602 176.117 0.096 0.000 1.028 9 I CA -0.805 60.566 61.300 0.118 0.000 1.082 9 I CB 2.061 40.175 38.000 0.189 0.000 1.264 9 I HN -0.282 nan 8.210 nan 0.000 0.429 10 V N 3.954 123.869 119.914 0.002 0.000 2.638 10 V HA 0.579 4.699 4.120 -0.000 0.000 0.306 10 V C 0.216 176.242 176.094 -0.113 0.000 1.052 10 V CA -0.872 61.413 62.300 -0.025 0.000 0.885 10 V CB 1.903 33.722 31.823 -0.006 0.000 0.999 10 V HN 0.869 nan 8.190 nan 0.000 0.424 11 A N 3.236 125.969 122.820 -0.146 0.000 2.310 11 A HA 0.352 4.672 4.320 -0.000 0.000 0.300 11 A C 0.142 177.724 177.584 -0.003 0.000 1.269 11 A CA -0.208 51.715 52.037 -0.189 0.000 0.909 11 A CB -0.394 18.475 19.000 -0.217 0.000 1.144 11 A HN 0.995 nan 8.150 nan 0.000 0.540 12 H N 3.045 122.055 119.070 -0.099 0.000 2.975 12 H HA 0.091 4.647 4.556 0.000 0.000 0.303 12 H C 0.247 175.568 175.328 -0.012 0.000 1.023 12 H CA 0.247 56.268 56.048 -0.044 0.000 1.473 12 H CB 0.085 29.821 29.762 -0.044 0.000 1.498 12 H HN 0.876 nan 8.280 nan 0.000 0.549 13 R N 3.203 123.604 120.500 -0.166 0.000 3.641 13 R HA -0.270 4.070 4.340 -0.000 0.000 0.286 13 R C 1.096 177.380 176.300 -0.027 0.000 1.153 13 R CA 0.557 56.580 56.100 -0.129 0.000 0.775 13 R CB -1.968 28.140 30.300 -0.320 0.000 1.215 13 R HN 1.127 nan 8.270 nan 0.000 0.474 14 G N -1.866 106.956 108.800 0.037 0.000 3.757 14 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.215 14 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.215 14 G C 0.620 175.510 174.900 -0.016 0.000 1.411 14 G CA 0.192 45.311 45.100 0.032 0.000 0.896 14 G HN 0.818 nan 8.290 nan 0.000 0.581 15 G N 0.397 109.156 108.800 -0.070 0.000 3.596 15 G HA2 0.592 4.552 3.960 -0.000 0.000 0.274 15 G HA3 0.592 4.552 3.960 -0.000 0.000 0.274 15 G C 1.558 176.387 174.900 -0.117 0.000 1.007 15 G CA 1.522 46.564 45.100 -0.096 0.000 0.825 15 G HN 2.149 nan 8.290 nan 0.000 0.508 16 G N 1.922 110.668 108.800 -0.090 0.000 2.596 16 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.295 16 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.295 16 G C 1.209 176.089 174.900 -0.032 0.000 1.240 16 G CA 0.888 45.960 45.100 -0.046 0.000 0.985 16 G HN 0.976 nan 8.290 nan 0.000 0.555 17 K N 0.562 120.964 120.400 0.004 0.000 2.374 17 K HA 0.404 4.724 4.320 -0.000 0.000 0.196 17 K C 2.067 178.737 176.600 0.116 0.000 1.023 17 K CA 0.622 56.957 56.287 0.080 0.000 1.103 17 K CB 0.118 32.674 32.500 0.094 0.000 0.848 17 K HN 0.479 nan 8.250 nan 0.000 0.528 18 L N 0.842 122.060 121.223 -0.008 0.000 2.552 18 L HA 0.186 4.526 4.340 -0.000 0.000 0.227 18 L C 0.912 177.695 176.870 -0.145 0.000 1.146 18 L CA 0.058 54.911 54.840 0.023 0.000 0.858 18 L CB -0.347 41.681 42.059 -0.051 0.000 0.969 18 L HN 0.285 nan 8.230 nan 0.000 0.451 19 A N -0.307 122.158 122.820 -0.591 0.000 2.610 19 A HA 0.651 4.971 4.320 -0.000 0.000 0.291 19 A C -2.740 173.979 177.584 -1.441 0.000 1.086 19 A CA -1.001 50.288 52.037 -1.246 0.000 0.677 19 A CB 1.024 19.629 19.000 -0.658 0.000 1.278 19 A HN -0.216 nan 8.150 nan 0.000 0.414 20 P HA 0.197 nan 4.420 nan 0.000 0.270 20 P C -0.207 176.938 177.300 -0.257 0.000 1.242 20 P CA 0.266 62.908 63.100 -0.764 0.000 0.768 20 P CB 0.186 31.462 31.700 -0.707 0.000 0.820 21 E N 2.948 123.162 120.200 0.022 0.000 2.458 21 E HA -0.130 4.220 4.350 -0.000 0.000 0.264 21 E C -0.222 176.392 176.600 0.024 0.000 1.097 21 E CA -0.347 56.053 56.400 -0.000 0.000 0.973 21 E CB -0.543 29.172 29.700 0.026 0.000 0.963 21 E HN 0.364 nan 8.360 nan 0.000 0.451 22 N N -0.345 118.357 118.700 0.002 0.000 2.727 22 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 22 N C -1.347 174.184 175.510 0.034 0.000 1.048 22 N CA 1.044 54.119 53.050 0.042 0.000 0.714 22 N CB -0.730 37.804 38.487 0.078 0.000 0.959 22 N HN 0.522 nan 8.380 nan 0.000 0.544 23 T N -0.255 114.291 114.554 -0.012 0.000 2.893 23 T HA 0.372 4.722 4.350 -0.000 0.000 0.291 23 T C 1.041 175.727 174.700 -0.023 0.000 1.028 23 T CA -0.814 61.282 62.100 -0.008 0.000 0.995 23 T CB 1.555 70.396 68.868 -0.045 0.000 1.051 23 T HN -0.029 nan 8.240 nan 0.000 0.470 24 L N 3.007 124.233 121.223 0.006 0.000 2.021 24 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 24 L C 2.741 179.637 176.870 0.043 0.000 1.074 24 L CA 2.483 57.333 54.840 0.016 0.000 0.760 24 L CB -1.274 40.806 42.059 0.034 0.000 0.889 24 L HN 0.873 nan 8.230 nan 0.000 0.433 25 A N -1.236 121.621 122.820 0.061 0.000 1.978 25 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 25 A C 2.450 180.061 177.584 0.045 0.000 1.170 25 A CA 1.834 53.942 52.037 0.118 0.000 0.636 25 A CB -0.774 18.396 19.000 0.283 0.000 0.810 25 A HN 0.445 nan 8.150 nan 0.000 0.448 26 A N -0.039 122.734 122.820 -0.077 0.000 1.897 26 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 26 A C 2.074 179.642 177.584 -0.028 0.000 1.181 26 A CA 1.338 53.301 52.037 -0.124 0.000 0.620 26 A CB -0.548 18.343 19.000 -0.182 0.000 0.821 26 A HN 0.483 nan 8.150 nan 0.000 0.443 27 I N 0.058 120.629 120.570 0.002 0.000 2.286 27 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 27 I C 1.825 177.981 176.117 0.065 0.000 1.115 27 I CA 1.414 62.742 61.300 0.047 0.000 1.392 27 I CB -0.499 37.531 38.000 0.049 0.000 1.065 27 I HN 0.239 nan 8.210 nan 0.000 0.418 28 D N 0.661 121.115 120.400 0.090 0.000 2.104 28 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 28 D C 2.370 178.683 176.300 0.021 0.000 0.994 28 D CA 1.169 55.211 54.000 0.071 0.000 0.830 28 D CB -0.427 40.451 40.800 0.130 0.000 0.959 28 D HN 0.106 nan 8.370 nan 0.000 0.452 29 V N 0.923 120.883 119.914 0.077 0.000 2.392 29 V HA -0.193 3.927 4.120 -0.000 0.000 0.249 29 V C 2.474 178.684 176.094 0.195 0.000 1.059 29 V CA 2.027 64.413 62.300 0.144 0.000 1.051 29 V CB -0.956 30.950 31.823 0.138 0.000 0.658 29 V HN 0.270 nan 8.190 nan 0.000 0.455 30 G N -0.506 108.360 108.800 0.109 0.000 2.418 30 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 30 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 30 G C 1.748 176.739 174.900 0.152 0.000 1.158 30 G CA 1.018 46.207 45.100 0.148 0.000 0.771 30 G HN 0.619 nan 8.290 nan 0.000 0.545 31 A N 0.817 123.613 122.820 -0.040 0.000 1.930 31 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 31 A C 2.263 179.785 177.584 -0.103 0.000 1.175 31 A CA 1.807 53.729 52.037 -0.193 0.000 0.627 31 A CB -0.314 18.193 19.000 -0.822 0.000 0.815 31 A HN 0.380 nan 8.150 nan 0.000 0.443 32 K N -1.506 118.858 120.400 -0.059 0.000 2.211 32 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 32 K C 0.605 177.104 176.600 -0.168 0.000 1.047 32 K CA 1.470 57.698 56.287 -0.098 0.000 0.935 32 K CB -0.279 32.162 32.500 -0.099 0.000 0.728 32 K HN 0.703 nan 8.250 nan 0.000 0.452 33 Y N -0.339 119.956 120.300 -0.007 0.000 2.532 33 Y HA 0.167 4.717 4.550 -0.000 0.000 0.283 33 Y C 1.279 177.098 175.900 -0.135 0.000 1.181 33 Y CA 0.016 58.101 58.100 -0.025 0.000 1.256 33 Y CB 0.891 39.385 38.460 0.057 0.000 1.112 33 Y HN 0.192 nan 8.280 nan 0.000 0.521 34 G N -0.267 108.530 108.800 -0.005 0.000 2.162 34 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 34 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 34 G C -0.100 174.761 174.900 -0.066 0.000 0.976 34 G CA -0.057 45.007 45.100 -0.060 0.000 0.655 34 G HN 0.531 nan 8.290 nan 0.000 0.533 35 H N 1.037 120.153 119.070 0.076 0.000 2.815 35 H HA 0.485 5.041 4.556 0.000 0.000 0.350 35 H C 0.909 176.279 175.328 0.071 0.000 1.080 35 H CA 0.386 56.478 56.048 0.073 0.000 1.433 35 H CB 0.724 30.529 29.762 0.072 0.000 1.432 35 H HN 0.081 nan 8.280 nan 0.000 0.592 39 E N 4.997 125.262 120.200 0.108 0.000 2.191 39 E HA 0.726 5.076 4.350 -0.000 0.000 0.274 39 E C -1.904 174.748 176.600 0.088 0.000 0.948 39 E CA -0.329 56.055 56.400 -0.026 0.000 0.802 39 E CB 2.132 31.836 29.700 0.007 0.000 1.137 39 E HN 0.575 nan 8.360 nan 0.000 0.397 40 F N 0.202 120.144 119.950 -0.013 0.000 2.713 40 F HA 0.473 5.000 4.527 -0.000 0.000 0.311 40 F C -1.157 174.625 175.800 -0.030 0.000 1.141 40 F CA -1.187 56.799 58.000 -0.023 0.000 0.939 40 F CB 1.038 40.039 39.000 0.002 0.000 1.325 40 F HN 0.035 nan 8.300 nan 0.000 0.453 41 D N 1.804 122.306 120.400 0.170 0.000 2.303 41 D HA 0.580 5.220 4.640 -0.000 0.000 0.236 41 D C -0.741 175.573 176.300 0.023 0.000 1.068 41 D CA -0.098 53.925 54.000 0.038 0.000 0.830 41 D CB 2.002 42.837 40.800 0.058 0.000 1.109 41 D HN 0.928 nan 8.370 nan 0.000 0.496 42 A N 2.482 125.270 122.820 -0.055 0.000 2.355 42 A HA 0.744 5.064 4.320 -0.000 0.000 0.324 42 A C -0.188 177.266 177.584 -0.217 0.000 1.117 42 A CA -0.626 51.343 52.037 -0.112 0.000 0.785 42 A CB 1.870 20.862 19.000 -0.013 0.000 1.254 42 A HN 0.453 nan 8.150 nan 0.000 0.453 43 K N 0.205 120.383 120.400 -0.369 0.000 2.499 43 K HA 0.593 4.913 4.320 -0.000 0.000 0.277 43 K C -1.771 174.652 176.600 -0.295 0.000 1.025 43 K CA -0.868 55.200 56.287 -0.365 0.000 0.900 43 K CB 1.543 33.712 32.500 -0.552 0.000 1.494 43 K HN 0.397 nan 8.250 nan 0.000 0.442 44 L N 1.425 122.603 121.223 -0.075 0.000 2.309 44 L HA 0.360 4.700 4.340 -0.000 0.000 0.282 44 L C 0.470 177.547 176.870 0.344 0.000 1.036 44 L CA -0.085 54.818 54.840 0.105 0.000 0.806 44 L CB 1.352 43.448 42.059 0.062 0.000 1.220 44 L HN 0.812 nan 8.230 nan 0.000 0.429 45 S N 2.344 118.310 115.700 0.444 0.000 2.634 45 S HA 0.192 4.662 4.470 -0.000 0.000 0.261 45 S C 1.184 175.903 174.600 0.198 0.000 1.271 45 S CA -0.252 58.162 58.200 0.357 0.000 0.985 45 S CB 0.617 63.974 63.200 0.262 0.000 0.968 45 S HN 0.644 nan 8.310 nan 0.000 0.568 46 K N 0.539 121.029 120.400 0.149 0.000 2.103 46 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 46 K C 0.959 177.610 176.600 0.086 0.000 1.048 46 K CA 1.916 58.264 56.287 0.101 0.000 0.930 46 K CB -0.477 32.070 32.500 0.079 0.000 0.716 46 K HN 0.840 nan 8.250 nan 0.000 0.444 47 D N -1.396 119.062 120.400 0.097 0.000 2.340 47 D HA 0.049 4.689 4.640 -0.000 0.000 0.220 47 D C 0.818 177.158 176.300 0.066 0.000 1.039 47 D CA 0.723 54.771 54.000 0.079 0.000 0.866 47 D CB 0.253 41.106 40.800 0.088 0.000 0.913 47 D HN 0.358 nan 8.370 nan 0.000 0.523 48 G N 0.375 109.221 108.800 0.076 0.000 2.165 48 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.226 48 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.226 48 G C -0.332 174.579 174.900 0.018 0.000 1.035 48 G CA -0.416 44.714 45.100 0.050 0.000 0.744 48 G HN 0.260 nan 8.290 nan 0.000 0.501 49 E N -0.167 120.037 120.200 0.007 0.000 2.301 49 E HA 0.463 4.813 4.350 -0.000 0.000 0.275 49 E C 0.874 177.462 176.600 -0.020 0.000 1.030 49 E CA -0.464 55.862 56.400 -0.123 0.000 0.852 49 E CB 1.261 30.706 29.700 -0.426 0.000 1.060 49 E HN 0.441 nan 8.360 nan 0.000 0.401 50 I N 4.387 124.915 120.570 -0.070 0.000 2.315 50 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 50 I C -0.014 176.099 176.117 -0.006 0.000 1.006 50 I CA -0.530 60.760 61.300 -0.017 0.000 1.265 50 I CB -0.030 37.959 38.000 -0.018 0.000 1.387 50 I HN 0.337 nan 8.210 nan 0.000 0.475 51 F N 5.843 125.729 119.950 -0.107 0.000 2.675 51 F HA 0.738 5.265 4.527 0.000 0.000 0.324 51 F C -1.678 174.151 175.800 0.048 0.000 1.106 51 F CA -1.372 56.591 58.000 -0.063 0.000 0.970 51 F CB 1.106 40.096 39.000 -0.016 0.000 1.385 51 F HN 0.051 nan 8.300 nan 0.000 0.489 52 L N 2.636 123.916 121.223 0.096 0.000 2.282 52 L HA 0.756 5.096 4.340 -0.000 0.000 0.288 52 L C -1.232 175.653 176.870 0.025 0.000 1.033 52 L CA -0.878 53.961 54.840 -0.003 0.000 0.807 52 L CB 1.510 43.627 42.059 0.096 0.000 1.209 52 L HN 0.735 nan 8.230 nan 0.000 0.423 53 L N 2.118 123.276 121.223 -0.109 0.000 2.666 53 L HA 0.228 4.568 4.340 -0.000 0.000 0.259 53 L C 0.457 177.313 176.870 -0.023 0.000 0.919 53 L CA -0.246 54.602 54.840 0.014 0.000 0.927 53 L CB 1.520 43.659 42.059 0.134 0.000 1.423 53 L HN 0.541 nan 8.230 nan 0.000 0.426 54 H N 1.800 120.837 119.070 -0.054 0.000 2.317 54 H HA 0.097 4.653 4.556 -0.000 0.000 0.304 54 H C -0.428 174.862 175.328 -0.064 0.000 1.067 54 H CA 1.360 57.371 56.048 -0.062 0.000 1.352 54 H CB 0.615 30.339 29.762 -0.064 0.000 1.398 54 H HN 0.652 nan 8.280 nan 0.000 0.510 55 D N 0.513 120.936 120.400 0.039 0.000 2.354 55 D HA 0.008 4.648 4.640 -0.000 0.000 0.247 55 D C 1.037 177.308 176.300 -0.048 0.000 1.138 55 D CA -0.313 53.686 54.000 -0.003 0.000 0.958 55 D CB 0.738 41.560 40.800 0.037 0.000 1.144 55 D HN 0.203 nan 8.370 nan 0.000 0.458 56 D N -0.266 120.108 120.400 -0.044 0.000 2.178 56 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 56 D C 0.133 176.448 176.300 0.025 0.000 0.980 56 D CA 1.122 55.115 54.000 -0.012 0.000 0.842 56 D CB 0.216 41.010 40.800 -0.010 0.000 0.948 56 D HN 0.259 nan 8.370 nan 0.000 0.472 57 N N -0.038 118.670 118.700 0.013 0.000 2.370 57 N HA 0.219 4.959 4.740 -0.000 0.000 0.303 57 N C 0.909 176.401 175.510 -0.030 0.000 1.103 57 N CA -0.371 52.687 53.050 0.014 0.000 0.848 57 N CB 2.350 40.847 38.487 0.017 0.000 1.235 57 N HN -0.084 nan 8.380 nan 0.000 0.496 58 L N 1.453 122.648 121.223 -0.046 0.000 2.313 58 L HA -0.058 4.282 4.340 -0.000 0.000 0.214 58 L C 1.596 178.301 176.870 -0.275 0.000 1.119 58 L CA 0.893 55.665 54.840 -0.113 0.000 0.809 58 L CB -0.046 41.959 42.059 -0.091 0.000 0.933 58 L HN 0.528 nan 8.230 nan 0.000 0.449 59 E N 0.109 120.094 120.200 -0.359 0.000 2.058 59 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 59 E C 2.226 178.520 176.600 -0.511 0.000 0.997 59 E CA 1.177 57.208 56.400 -0.616 0.000 0.801 59 E CB -0.142 29.206 29.700 -0.586 0.000 0.746 59 E HN 0.264 nan 8.360 nan 0.000 0.450 60 R N 0.147 120.405 120.500 -0.405 0.000 2.075 60 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 60 R C 1.130 176.945 176.300 -0.809 0.000 1.126 60 R CA 1.772 57.604 56.100 -0.447 0.000 0.963 60 R CB -0.035 30.068 30.300 -0.329 0.000 0.858 60 R HN 0.313 nan 8.270 nan 0.000 0.435 61 T N -1.914 112.132 114.554 -0.847 0.000 3.293 61 T HA 0.288 4.638 4.350 -0.000 0.000 0.276 61 T C -0.337 173.869 174.700 -0.822 0.000 1.003 61 T CA -0.033 61.221 62.100 -1.409 0.000 0.916 61 T CB 0.287 68.679 68.868 -0.794 0.000 1.134 61 T HN 0.251 nan 8.240 nan 0.000 0.530 62 S N 0.743 116.133 115.700 -0.518 0.000 2.656 62 S HA 0.326 4.796 4.470 -0.000 0.000 0.265 62 S C -0.261 174.229 174.600 -0.183 0.000 1.132 62 S CA -0.475 57.626 58.200 -0.166 0.000 0.819 62 S CB 0.368 63.502 63.200 -0.109 0.000 1.119 62 S HN 0.187 nan 8.310 nan 0.000 0.476 63 N N 0.347 118.997 118.700 -0.082 0.000 2.383 63 N HA 0.232 4.972 4.740 -0.000 0.000 0.192 63 N C 0.586 176.004 175.510 -0.153 0.000 1.141 63 N CA 0.467 53.462 53.050 -0.091 0.000 0.851 63 N CB -0.354 38.146 38.487 0.022 0.000 0.976 63 N HN 0.878 nan 8.380 nan 0.000 0.465 64 G N -0.983 107.685 108.800 -0.220 0.000 2.531 64 G HA2 0.519 4.479 3.960 -0.000 0.000 0.313 64 G HA3 0.519 4.479 3.960 -0.000 0.000 0.313 64 G C -1.478 173.199 174.900 -0.370 0.000 1.238 64 G CA -0.765 44.244 45.100 -0.152 0.000 0.994 64 G HN 0.261 nan 8.290 nan 0.000 0.493 65 W N -1.455 119.839 121.300 -0.009 0.000 3.138 65 W HA 0.574 5.234 4.660 0.000 0.000 0.331 65 W C 0.418 176.936 176.519 -0.003 0.000 1.166 65 W CA 0.573 57.913 57.345 -0.007 0.000 1.212 65 W CB 2.219 31.675 29.460 -0.006 0.000 1.399 65 W HN 1.300 nan 8.180 nan 0.000 0.514 66 G N -0.126 108.840 108.800 0.277 0.000 2.660 66 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.215 66 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.215 66 G C -1.374 173.589 174.900 0.105 0.000 1.345 66 G CA -0.832 44.371 45.100 0.172 0.000 0.877 66 G HN 0.751 nan 8.290 nan 0.000 0.549 67 V N 1.915 121.881 119.914 0.088 0.000 2.370 67 V HA 0.446 4.566 4.120 -0.000 0.000 0.257 67 V C 1.898 178.048 176.094 0.094 0.000 1.064 67 V CA 1.076 63.423 62.300 0.078 0.000 0.975 67 V CB 0.071 31.933 31.823 0.065 0.000 1.067 67 V HN 1.917 nan 8.190 nan 0.000 0.485 68 A N 5.051 127.943 122.820 0.120 0.000 1.915 68 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 68 A C 2.307 180.019 177.584 0.212 0.000 1.198 68 A CA 2.326 54.471 52.037 0.179 0.000 0.647 68 A CB -1.034 18.166 19.000 0.333 0.000 0.825 68 A HN 0.974 nan 8.150 nan 0.000 0.456 69 G N -1.256 107.674 108.800 0.217 0.000 2.501 69 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.220 69 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.220 69 G C 1.251 176.227 174.900 0.127 0.000 1.114 69 G CA 0.919 46.134 45.100 0.191 0.000 0.757 69 G HN 0.697 nan 8.290 nan 0.000 0.559 70 E N -0.837 119.421 120.200 0.098 0.000 2.479 70 E HA 0.247 4.597 4.350 -0.000 0.000 0.193 70 E C 0.324 176.960 176.600 0.061 0.000 1.049 70 E CA -0.340 56.102 56.400 0.070 0.000 0.870 70 E CB 0.178 29.913 29.700 0.058 0.000 0.944 70 E HN 0.319 nan 8.360 nan 0.000 0.492 71 L N 0.958 122.220 121.223 0.064 0.000 2.334 71 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 71 L C 0.132 177.030 176.870 0.045 0.000 1.020 71 L CA -0.998 53.862 54.840 0.034 0.000 0.812 71 L CB 1.289 43.349 42.059 0.002 0.000 1.264 71 L HN -0.058 nan 8.230 nan 0.000 0.439 72 N N 0.450 119.170 118.700 0.033 0.000 2.515 72 N HA 0.010 4.750 4.740 -0.000 0.000 0.279 72 N C 0.519 176.067 175.510 0.063 0.000 1.164 72 N CA -0.332 52.758 53.050 0.067 0.000 0.982 72 N CB 1.449 39.967 38.487 0.052 0.000 1.170 72 N HN 0.744 nan 8.380 nan 0.000 0.474 73 W N 2.284 123.539 121.300 -0.075 0.000 2.321 73 W HA -0.248 4.412 4.660 -0.000 0.000 0.306 73 W C 1.472 177.935 176.519 -0.094 0.000 1.217 73 W CA 1.276 58.552 57.345 -0.115 0.000 1.257 73 W CB 0.189 29.606 29.460 -0.071 0.000 1.145 73 W HN 0.633 nan 8.180 nan 0.000 0.509 74 Q N 0.095 119.806 119.800 -0.149 0.000 2.308 74 Q HA -0.227 4.113 4.340 -0.000 0.000 0.209 74 Q C 1.343 177.181 176.000 -0.270 0.000 0.985 74 Q CA 1.868 57.535 55.803 -0.226 0.000 0.881 74 Q CB -0.252 28.442 28.738 -0.074 0.000 0.917 74 Q HN 0.327 nan 8.270 nan 0.000 0.443 75 D N -0.424 119.838 120.400 -0.232 0.000 2.324 75 D HA 0.009 4.649 4.640 -0.000 0.000 0.212 75 D C 1.872 178.005 176.300 -0.278 0.000 0.984 75 D CA 0.268 54.150 54.000 -0.197 0.000 0.885 75 D CB 0.103 40.840 40.800 -0.105 0.000 0.996 75 D HN 0.257 nan 8.370 nan 0.000 0.505 76 L N 0.604 121.593 121.223 -0.391 0.000 2.275 76 L HA -0.110 4.230 4.340 -0.000 0.000 0.215 76 L C 2.150 178.624 176.870 -0.661 0.000 1.119 76 L CA 0.181 54.729 54.840 -0.488 0.000 0.790 76 L CB -0.083 41.649 42.059 -0.544 0.000 0.919 76 L HN 0.008 nan 8.230 nan 0.000 0.443 77 L N -0.281 120.423 121.223 -0.866 0.000 2.353 77 L HA -0.150 4.190 4.340 -0.000 0.000 0.220 77 L C 2.316 178.973 176.870 -0.356 0.000 1.133 77 L CA 1.565 55.974 54.840 -0.718 0.000 0.798 77 L CB -0.459 41.187 42.059 -0.689 0.000 0.922 77 L HN 0.096 nan 8.230 nan 0.000 0.445 78 R N -2.094 118.242 120.500 -0.274 0.000 2.317 78 R HA 0.160 4.500 4.340 -0.000 0.000 0.208 78 R C -0.013 176.222 176.300 -0.107 0.000 0.914 78 R CA -0.148 55.860 56.100 -0.154 0.000 1.060 78 R CB 0.339 30.568 30.300 -0.118 0.000 1.015 78 R HN 0.035 nan 8.270 nan 0.000 0.498 79 V N 1.076 120.913 119.914 -0.128 0.000 2.644 79 V HA 0.062 4.182 4.120 -0.000 0.000 0.295 79 V C -0.143 175.937 176.094 -0.025 0.000 1.053 79 V CA -0.648 61.610 62.300 -0.070 0.000 0.987 79 V CB 1.619 33.390 31.823 -0.087 0.000 1.006 79 V HN 0.041 nan 8.190 nan 0.000 0.472 80 D N 3.414 123.824 120.400 0.016 0.000 2.412 80 D HA 0.430 5.070 4.640 -0.000 0.000 0.224 80 D C 0.374 176.748 176.300 0.124 0.000 1.093 80 D CA -0.360 53.681 54.000 0.068 0.000 0.850 80 D CB 1.637 42.484 40.800 0.078 0.000 1.046 80 D HN 0.596 nan 8.370 nan 0.000 0.507 81 A N 2.696 125.605 122.820 0.150 0.000 2.462 81 A HA 0.466 4.786 4.320 -0.000 0.000 0.261 81 A C 1.287 179.099 177.584 0.381 0.000 1.323 81 A CA 0.341 52.520 52.037 0.237 0.000 0.913 81 A CB 0.266 19.367 19.000 0.168 0.000 1.028 81 A HN 0.577 nan 8.150 nan 0.000 0.511 82 G N -0.675 108.301 108.800 0.293 0.000 2.884 82 G HA2 0.076 4.036 3.960 -0.000 0.000 0.198 82 G HA3 0.076 4.036 3.960 -0.000 0.000 0.198 82 G C 1.542 176.476 174.900 0.057 0.000 1.083 82 G CA 1.001 46.182 45.100 0.134 0.000 0.740 82 G HN 0.678 nan 8.290 nan 0.000 0.690 83 S N 1.058 116.854 115.700 0.159 0.000 2.507 83 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 83 S C 2.044 176.707 174.600 0.106 0.000 0.988 83 S CA 1.072 59.344 58.200 0.120 0.000 0.944 83 S CB -0.766 62.503 63.200 0.115 0.000 0.762 83 S HN 0.734 nan 8.310 nan 0.000 0.526 84 W N 0.762 122.113 121.300 0.085 0.000 2.392 84 W HA -0.109 4.551 4.660 -0.000 0.000 0.279 84 W C 1.680 178.250 176.519 0.084 0.000 1.225 84 W CA 0.633 58.011 57.345 0.054 0.000 1.233 84 W CB -0.948 28.521 29.460 0.015 0.000 1.122 84 W HN 0.396 nan 8.180 nan 0.000 0.561 85 Y N 1.876 121.538 120.300 -1.062 0.000 2.230 85 Y HA 0.164 4.714 4.550 -0.000 0.000 0.294 85 Y C 0.916 176.604 175.900 -0.353 0.000 1.120 85 Y CA 1.739 59.211 58.100 -1.047 0.000 1.129 85 Y CB -0.123 37.490 38.460 -1.410 0.000 1.040 85 Y HN -0.228 nan 8.280 nan 0.000 0.519 86 S N -1.119 114.632 115.700 0.085 0.000 2.596 86 S HA 0.258 4.728 4.470 -0.000 0.000 0.270 86 S C 0.070 174.737 174.600 0.111 0.000 1.155 86 S CA -0.834 57.445 58.200 0.131 0.000 0.827 86 S CB 2.040 65.442 63.200 0.337 0.000 1.130 86 S HN 0.083 nan 8.310 nan 0.000 0.467 87 K N 0.930 121.357 120.400 0.045 0.000 2.362 87 K HA 0.046 4.366 4.320 -0.000 0.000 0.200 87 K C 1.813 178.403 176.600 -0.017 0.000 1.046 87 K CA 1.035 57.334 56.287 0.021 0.000 0.952 87 K CB -0.163 32.338 32.500 0.002 0.000 0.753 87 K HN 0.595 nan 8.250 nan 0.000 0.466 88 A N 0.110 122.885 122.820 -0.075 0.000 2.014 88 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 88 A C 1.125 178.466 177.584 -0.404 0.000 1.163 88 A CA 0.863 52.729 52.037 -0.285 0.000 0.652 88 A CB -0.284 18.438 19.000 -0.464 0.000 0.808 88 A HN 0.236 nan 8.150 nan 0.000 0.449 89 F N -0.186 119.755 119.950 -0.015 0.000 2.701 89 F HA 0.211 4.738 4.527 -0.000 0.000 0.295 89 F C 1.659 177.455 175.800 -0.007 0.000 1.165 89 F CA 0.009 57.993 58.000 -0.028 0.000 1.399 89 F CB 0.164 39.119 39.000 -0.074 0.000 0.996 89 F HN 0.095 nan 8.300 nan 0.000 0.513 90 K N 1.484 121.935 120.400 0.086 0.000 2.077 90 K HA -0.196 4.124 4.320 -0.000 0.000 0.213 90 K C 2.301 178.946 176.600 0.075 0.000 1.051 90 K CA 1.965 58.294 56.287 0.070 0.000 0.929 90 K CB -0.952 31.564 32.500 0.027 0.000 0.715 90 K HN 0.331 nan 8.250 nan 0.000 0.451 91 G N -0.165 108.673 108.800 0.063 0.000 2.501 91 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 91 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 91 G C 0.157 175.103 174.900 0.076 0.000 1.114 91 G CA 0.338 45.472 45.100 0.058 0.000 0.757 91 G HN 0.400 nan 8.290 nan 0.000 0.559 92 E N 1.706 121.975 120.200 0.116 0.000 2.265 92 E HA 0.251 4.601 4.350 -0.000 0.000 0.272 92 E C -2.063 174.596 176.600 0.098 0.000 1.067 92 E CA -2.299 54.175 56.400 0.123 0.000 0.900 92 E CB 1.116 30.911 29.700 0.159 0.000 1.017 92 E HN 0.159 nan 8.360 nan 0.000 0.431 93 P HA 0.176 nan 4.420 nan 0.000 0.285 93 P C -0.517 176.851 177.300 0.113 0.000 1.269 93 P CA -0.582 62.557 63.100 0.065 0.000 0.844 93 P CB 0.848 32.579 31.700 0.051 0.000 1.094 94 L N 3.239 124.534 121.223 0.120 0.000 2.534 94 L HA 0.153 4.493 4.340 -0.000 0.000 0.271 94 L C -1.667 175.421 176.870 0.365 0.000 1.178 94 L CA -1.232 53.757 54.840 0.248 0.000 0.907 94 L CB -0.374 41.830 42.059 0.241 0.000 1.164 94 L HN 0.252 nan 8.230 nan 0.000 0.482 95 P HA 0.293 nan 4.420 nan 0.000 0.294 95 P C -0.531 176.897 177.300 0.215 0.000 1.294 95 P CA -0.633 62.608 63.100 0.235 0.000 0.827 95 P CB 1.231 32.990 31.700 0.098 0.000 0.992 96 L N 2.943 124.231 121.223 0.109 0.000 2.473 96 L HA 0.036 4.376 4.340 -0.000 0.000 0.268 96 L C 2.109 178.962 176.870 -0.028 0.000 1.215 96 L CA -0.450 54.347 54.840 -0.071 0.000 0.823 96 L CB 0.105 42.052 42.059 -0.187 0.000 1.099 96 L HN 0.329 nan 8.230 nan 0.000 0.483 97 L N 1.512 122.724 121.223 -0.019 0.000 2.141 97 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 97 L C 2.544 179.421 176.870 0.013 0.000 1.094 97 L CA 1.932 56.805 54.840 0.056 0.000 0.763 97 L CB -0.392 41.753 42.059 0.144 0.000 0.908 97 L HN 0.883 nan 8.230 nan 0.000 0.437 98 S N -1.305 114.371 115.700 -0.040 0.000 2.382 98 S HA -0.264 4.206 4.470 -0.000 0.000 0.228 98 S C 1.839 176.367 174.600 -0.120 0.000 1.027 98 S CA 1.276 59.427 58.200 -0.083 0.000 0.991 98 S CB -0.686 62.470 63.200 -0.074 0.000 0.823 98 S HN 0.678 nan 8.310 nan 0.000 0.469 99 Q N 0.584 120.332 119.800 -0.086 0.000 2.119 99 Q HA 0.007 4.348 4.340 -0.000 0.000 0.201 99 Q C 2.409 178.334 176.000 -0.125 0.000 0.972 99 Q CA 1.475 57.228 55.803 -0.085 0.000 0.847 99 Q CB -0.479 28.241 28.738 -0.031 0.000 0.903 99 Q HN 0.496 nan 8.270 nan 0.000 0.433 100 V N 1.141 120.967 119.914 -0.146 0.000 2.358 100 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 100 V C 2.306 178.274 176.094 -0.211 0.000 1.047 100 V CA 1.722 63.895 62.300 -0.212 0.000 1.035 100 V CB -0.929 30.659 31.823 -0.392 0.000 0.658 100 V HN 0.391 nan 8.190 nan 0.000 0.452 101 A N 0.023 122.648 122.820 -0.325 0.000 1.940 101 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 101 A C 2.183 179.488 177.584 -0.465 0.000 1.176 101 A CA 2.221 53.812 52.037 -0.744 0.000 0.631 101 A CB -0.448 17.921 19.000 -1.052 0.000 0.814 101 A HN 0.585 nan 8.150 nan 0.000 0.446 102 E N -0.023 119.998 120.200 -0.298 0.000 2.028 102 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 102 E C 2.205 178.688 176.600 -0.195 0.000 0.988 102 E CA 1.176 57.443 56.400 -0.221 0.000 0.799 102 E CB -0.235 29.367 29.700 -0.163 0.000 0.755 102 E HN 0.364 nan 8.360 nan 0.000 0.447 103 R N 0.239 120.639 120.500 -0.168 0.000 2.096 103 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 103 R C 2.583 178.818 176.300 -0.109 0.000 1.139 103 R CA 1.406 57.408 56.100 -0.164 0.000 0.952 103 R CB -1.503 28.761 30.300 -0.061 0.000 0.854 103 R HN 0.364 nan 8.270 nan 0.000 0.436 104 C N 0.191 119.465 119.300 -0.044 0.000 2.398 104 C HA -0.145 4.315 4.460 -0.000 0.000 0.276 104 C C 2.852 177.838 174.990 -0.006 0.000 1.222 104 C CA 1.024 60.069 59.018 0.046 0.000 1.746 104 C CB -0.936 26.873 27.740 0.115 0.000 2.039 104 C HN 0.521 nan 8.230 nan 0.000 0.470 105 R N 0.962 121.396 120.500 -0.109 0.000 2.070 105 R HA -0.165 4.175 4.340 -0.000 0.000 0.233 105 R C 2.116 178.367 176.300 -0.082 0.000 1.137 105 R CA 1.924 57.964 56.100 -0.100 0.000 0.945 105 R CB -0.359 29.852 30.300 -0.149 0.000 0.845 105 R HN 0.620 nan 8.270 nan 0.000 0.430 106 E N -0.878 119.234 120.200 -0.148 0.000 2.110 106 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 106 E C 1.469 177.989 176.600 -0.134 0.000 0.988 106 E CA 1.469 57.757 56.400 -0.187 0.000 0.804 106 E CB -0.085 29.412 29.700 -0.338 0.000 0.745 106 E HN 0.657 nan 8.360 nan 0.000 0.458 107 H N -0.395 118.680 119.070 0.008 0.000 2.526 107 H HA 0.203 4.759 4.556 -0.000 0.000 0.274 107 H C 0.875 176.225 175.328 0.036 0.000 0.999 107 H CA -0.400 55.664 56.048 0.026 0.000 1.157 107 H CB 0.428 30.215 29.762 0.041 0.000 1.407 107 H HN 0.191 nan 8.280 nan 0.000 0.568 112 N N 3.412 121.935 118.700 -0.295 0.000 2.527 112 N HA 0.445 5.185 4.740 -0.000 0.000 0.236 112 N C -0.812 174.299 175.510 -0.665 0.000 0.999 112 N CA -0.458 52.344 53.050 -0.413 0.000 0.935 112 N CB 0.345 38.673 38.487 -0.264 0.000 1.132 112 N HN 0.587 nan 8.380 nan 0.000 0.511 113 I N 2.503 122.656 120.570 -0.696 0.000 2.347 113 I HA 0.053 4.223 4.170 -0.000 0.000 0.294 113 I C 0.748 176.579 176.117 -0.475 0.000 1.090 113 I CA -0.179 60.660 61.300 -0.769 0.000 1.314 113 I CB 0.536 38.208 38.000 -0.547 0.000 1.423 113 I HN 0.454 nan 8.210 nan 0.000 0.503 114 E N 7.499 127.451 120.200 -0.413 0.000 2.180 114 E HA 0.257 4.607 4.350 -0.000 0.000 0.283 114 E C -0.443 176.044 176.600 -0.190 0.000 1.061 114 E CA -0.653 55.598 56.400 -0.249 0.000 0.861 114 E CB 0.771 30.378 29.700 -0.155 0.000 1.056 114 E HN 0.516 nan 8.360 nan 0.000 0.407 115 I N 5.592 126.058 120.570 -0.173 0.000 2.421 115 I HA 0.042 4.212 4.170 -0.000 0.000 0.291 115 I C 0.676 176.731 176.117 -0.104 0.000 1.089 115 I CA 0.287 61.507 61.300 -0.133 0.000 1.354 115 I CB 0.270 38.196 38.000 -0.123 0.000 1.413 115 I HN 0.179 nan 8.210 nan 0.000 0.513 116 K N 9.028 129.358 120.400 -0.116 0.000 2.606 116 K HA 0.391 4.711 4.320 -0.000 0.000 0.196 116 K C -2.628 173.887 176.600 -0.141 0.000 1.048 116 K CA -1.810 54.399 56.287 -0.129 0.000 1.017 116 K CB 1.247 33.637 32.500 -0.184 0.000 1.413 116 K HN 0.171 nan 8.250 nan 0.000 0.568 117 P HA 0.094 nan 4.420 nan 0.000 0.274 117 P C -0.388 176.865 177.300 -0.078 0.000 1.231 117 P CA -0.175 62.875 63.100 -0.084 0.000 0.790 117 P CB 0.476 32.142 31.700 -0.056 0.000 0.951 118 T N 1.935 116.456 114.554 -0.055 0.000 2.934 118 T HA 0.052 4.402 4.350 -0.000 0.000 0.306 118 T C 0.369 175.054 174.700 -0.025 0.000 1.042 118 T CA 0.427 62.510 62.100 -0.029 0.000 1.145 118 T CB -0.688 68.185 68.868 0.009 0.000 0.982 118 T HN 0.347 nan 8.240 nan 0.000 0.544 119 T N 3.403 117.941 114.554 -0.026 0.000 2.866 119 T HA 0.335 4.685 4.350 -0.000 0.000 0.293 119 T C 1.562 176.257 174.700 -0.009 0.000 1.005 119 T CA 0.911 62.998 62.100 -0.021 0.000 1.162 119 T CB 0.076 68.933 68.868 -0.018 0.000 0.968 119 T HN 1.013 nan 8.240 nan 0.000 0.530 120 G N 2.655 111.450 108.800 -0.010 0.000 2.194 120 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.236 120 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.236 120 G C 0.700 175.598 174.900 -0.004 0.000 0.987 120 G CA 0.441 45.539 45.100 -0.004 0.000 0.635 120 G HN 1.156 nan 8.290 nan 0.000 0.520 121 T N -1.945 112.605 114.554 -0.008 0.000 3.228 121 T HA 0.547 4.897 4.350 -0.000 0.000 0.278 121 T C 1.993 176.684 174.700 -0.015 0.000 1.014 121 T CA 0.986 63.082 62.100 -0.007 0.000 0.904 121 T CB 0.674 69.541 68.868 -0.002 0.000 1.110 121 T HN 1.091 nan 8.240 nan 0.000 0.541 122 G N 3.001 111.791 108.800 -0.018 0.000 2.480 122 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.216 122 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.216 122 G C -0.691 174.195 174.900 -0.024 0.000 1.200 122 G CA 0.820 45.906 45.100 -0.024 0.000 0.782 122 G HN 0.449 nan 8.290 nan 0.000 0.554 123 P HA -0.094 nan 4.420 nan 0.000 0.214 123 P C 2.080 179.370 177.300 -0.016 0.000 1.163 123 P CA 0.724 63.813 63.100 -0.017 0.000 0.889 123 P CB -0.158 31.535 31.700 -0.012 0.000 0.790 124 L N -0.851 120.365 121.223 -0.011 0.000 2.046 124 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 124 L C 1.986 178.848 176.870 -0.014 0.000 1.077 124 L CA 2.274 57.109 54.840 -0.008 0.000 0.747 124 L CB -1.669 40.389 42.059 -0.001 0.000 0.896 124 L HN -0.048 nan 8.230 nan 0.000 0.432 125 T N -0.608 113.934 114.554 -0.020 0.000 2.777 125 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 125 T C 1.731 176.408 174.700 -0.040 0.000 1.040 125 T CA 1.135 63.216 62.100 -0.031 0.000 1.141 125 T CB -0.959 67.883 68.868 -0.043 0.000 0.868 125 T HN 0.584 nan 8.240 nan 0.000 0.444 126 G N 1.791 110.566 108.800 -0.041 0.000 2.440 126 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 126 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 126 G C 0.822 175.698 174.900 -0.040 0.000 1.154 126 G CA 0.653 45.724 45.100 -0.048 0.000 0.767 126 G HN 0.491 nan 8.290 nan 0.000 0.552 130 A N 0.590 123.387 122.820 -0.039 0.000 1.892 130 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 130 A C 1.927 179.505 177.584 -0.011 0.000 1.188 130 A CA 2.369 54.382 52.037 -0.041 0.000 0.631 130 A CB -0.445 18.530 19.000 -0.042 0.000 0.822 130 A HN 0.385 nan 8.150 nan 0.000 0.447 131 L N -0.754 120.470 121.223 0.001 0.000 2.093 131 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 131 L C 2.961 179.856 176.870 0.041 0.000 1.085 131 L CA 1.821 56.671 54.840 0.017 0.000 0.755 131 L CB -1.719 40.348 42.059 0.013 0.000 0.904 131 L HN 0.438 nan 8.230 nan 0.000 0.435 132 A N -0.392 122.456 122.820 0.047 0.000 1.930 132 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 132 A C 2.541 180.224 177.584 0.166 0.000 1.175 132 A CA 1.529 53.617 52.037 0.084 0.000 0.627 132 A CB -0.621 18.422 19.000 0.072 0.000 0.815 132 A HN 0.358 nan 8.150 nan 0.000 0.443 133 A N 0.130 123.034 122.820 0.140 0.000 1.883 133 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 133 A C 2.259 179.984 177.584 0.235 0.000 1.186 133 A CA 1.950 54.095 52.037 0.180 0.000 0.624 133 A CB -0.617 18.322 19.000 -0.101 0.000 0.822 133 A HN 0.578 nan 8.150 nan 0.000 0.444 134 R N -0.651 119.918 120.500 0.115 0.000 2.103 134 R HA -0.238 4.102 4.340 -0.000 0.000 0.242 134 R C 2.414 178.794 176.300 0.133 0.000 1.142 134 R CA 2.072 58.236 56.100 0.107 0.000 0.960 134 R CB -0.335 29.999 30.300 0.057 0.000 0.858 134 R HN 0.745 nan 8.270 nan 0.000 0.439 135 Q N 0.322 120.197 119.800 0.124 0.000 1.994 135 Q HA -0.102 4.238 4.340 -0.000 0.000 0.198 135 Q C 2.244 178.306 176.000 0.102 0.000 0.976 135 Q CA 1.413 57.270 55.803 0.090 0.000 0.828 135 Q CB -0.017 28.757 28.738 0.059 0.000 0.894 135 Q HN 0.435 nan 8.270 nan 0.000 0.432 136 L N -0.689 120.621 121.223 0.145 0.000 2.362 136 L HA -0.102 4.238 4.340 -0.000 0.000 0.219 136 L C 1.706 178.540 176.870 -0.061 0.000 1.134 136 L CA 0.466 55.324 54.840 0.029 0.000 0.807 136 L CB -0.221 41.846 42.059 0.012 0.000 0.927 136 L HN 0.421 nan 8.230 nan 0.000 0.447 137 W N 0.458 121.769 121.300 0.019 0.000 3.132 137 W HA 0.351 5.011 4.660 -0.000 0.000 0.364 137 W C 0.887 177.416 176.519 0.016 0.000 1.129 137 W CA -0.652 56.707 57.345 0.025 0.000 1.815 137 W CB 0.174 29.655 29.460 0.037 0.000 1.099 137 W HN -0.031 nan 8.180 nan 0.000 0.605 138 A N 1.116 124.025 122.820 0.148 0.000 2.565 138 A HA 0.384 4.704 4.320 -0.000 0.000 0.237 138 A C 1.004 178.617 177.584 0.048 0.000 1.053 138 A CA 1.468 53.556 52.037 0.085 0.000 0.755 138 A CB -0.422 18.608 19.000 0.049 0.000 0.980 138 A HN 0.586 nan 8.150 nan 0.000 0.506 142 P HA 0.317 nan 4.420 nan 0.000 0.268 142 P C -2.483 174.823 177.300 0.011 0.000 1.204 142 P CA -1.075 62.064 63.100 0.064 0.000 0.768 142 P CB -0.140 31.588 31.700 0.047 0.000 0.842 143 P HA 0.139 nan 4.420 nan 0.000 0.278 143 P C -0.913 176.190 177.300 -0.328 0.000 1.238 143 P CA -0.451 62.377 63.100 -0.453 0.000 0.794 143 P CB 0.626 31.657 31.700 -1.115 0.000 0.955 144 L N 3.789 124.761 121.223 -0.419 0.000 2.295 144 L HA 0.231 4.571 4.340 -0.000 0.000 0.288 144 L C -0.659 175.999 176.870 -0.353 0.000 1.079 144 L CA -0.549 54.036 54.840 -0.424 0.000 0.830 144 L CB -0.649 40.995 42.059 -0.692 0.000 1.200 144 L HN 0.136 nan 8.230 nan 0.000 0.438 145 L N 4.485 125.540 121.223 -0.280 0.000 2.360 145 L HA 0.402 4.742 4.340 -0.000 0.000 0.276 145 L C 0.484 177.183 176.870 -0.285 0.000 1.121 145 L CA 0.668 55.344 54.840 -0.273 0.000 0.845 145 L CB 0.792 42.725 42.059 -0.209 0.000 1.143 145 L HN 0.693 nan 8.230 nan 0.000 0.452 146 S N 1.399 116.908 115.700 -0.319 0.000 2.600 146 S HA 0.864 5.334 4.470 -0.000 0.000 0.300 146 S C -0.845 173.564 174.600 -0.318 0.000 1.087 146 S CA -0.465 57.493 58.200 -0.403 0.000 0.965 146 S CB 1.790 64.744 63.200 -0.409 0.000 1.089 146 S HN 0.622 nan 8.310 nan 0.000 0.496 147 S N 0.362 115.851 115.700 -0.353 0.000 2.586 147 S HA 0.436 4.906 4.470 -0.000 0.000 0.277 147 S C -0.768 173.653 174.600 -0.299 0.000 1.131 147 S CA -0.550 57.501 58.200 -0.248 0.000 0.848 147 S CB 0.258 63.376 63.200 -0.137 0.000 1.091 147 S HN 0.551 nan 8.310 nan 0.000 0.453 148 F N 1.471 121.360 119.950 -0.102 0.000 2.615 148 F HA 0.236 4.763 4.527 -0.000 0.000 0.297 148 F C 1.234 176.998 175.800 -0.060 0.000 1.124 148 F CA 0.389 58.350 58.000 -0.065 0.000 1.451 148 F CB 0.308 39.281 39.000 -0.046 0.000 1.103 148 F HN 0.377 nan 8.300 nan 0.000 0.569 149 E N 1.380 121.631 120.200 0.085 0.000 2.130 149 E HA 0.126 4.476 4.350 -0.000 0.000 0.284 149 E C 1.218 177.811 176.600 -0.012 0.000 1.018 149 E CA -0.185 56.235 56.400 0.033 0.000 0.817 149 E CB 1.225 30.933 29.700 0.012 0.000 1.078 149 E HN 0.071 nan 8.360 nan 0.000 0.396 150 I N 1.536 122.100 120.570 -0.010 0.000 2.264 150 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 150 I C 1.536 177.638 176.117 -0.026 0.000 1.111 150 I CA 0.879 62.164 61.300 -0.025 0.000 1.382 150 I CB -0.922 37.067 38.000 -0.019 0.000 1.060 150 I HN 0.414 nan 8.210 nan 0.000 0.418 151 D N 1.446 121.836 120.400 -0.018 0.000 2.549 151 D HA -0.274 4.366 4.640 -0.000 0.000 0.199 151 D C 2.141 178.424 176.300 -0.029 0.000 1.034 151 D CA 2.655 56.643 54.000 -0.020 0.000 0.880 151 D CB -0.129 40.662 40.800 -0.015 0.000 1.044 151 D HN 0.394 nan 8.370 nan 0.000 0.469 152 A N -0.263 122.536 122.820 -0.036 0.000 1.970 152 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 152 A C 2.597 180.146 177.584 -0.059 0.000 1.170 152 A CA 0.621 52.629 52.037 -0.048 0.000 0.645 152 A CB -0.518 18.448 19.000 -0.056 0.000 0.816 152 A HN 0.276 nan 8.150 nan 0.000 0.447 153 L N -0.601 120.583 121.223 -0.066 0.000 2.056 153 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 153 L C 2.544 179.381 176.870 -0.055 0.000 1.078 153 L CA 1.549 56.345 54.840 -0.075 0.000 0.749 153 L CB -0.517 41.491 42.059 -0.085 0.000 0.901 153 L HN 0.454 nan 8.230 nan 0.000 0.433 154 E N 0.007 120.181 120.200 -0.044 0.000 2.118 154 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 154 E C 2.238 178.820 176.600 -0.031 0.000 0.992 154 E CA 1.210 57.589 56.400 -0.034 0.000 0.804 154 E CB -0.147 29.536 29.700 -0.028 0.000 0.741 154 E HN 0.515 nan 8.360 nan 0.000 0.458 155 A N 1.056 123.856 122.820 -0.032 0.000 1.968 155 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 155 A C 2.295 179.859 177.584 -0.032 0.000 1.169 155 A CA 1.252 53.272 52.037 -0.028 0.000 0.638 155 A CB -0.297 18.687 19.000 -0.028 0.000 0.812 155 A HN 0.274 nan 8.150 nan 0.000 0.446 156 A N -0.748 122.047 122.820 -0.043 0.000 1.929 156 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 156 A C 2.118 179.679 177.584 -0.038 0.000 1.176 156 A CA 1.550 53.559 52.037 -0.048 0.000 0.628 156 A CB -0.509 18.450 19.000 -0.069 0.000 0.816 156 A HN 0.610 nan 8.150 nan 0.000 0.444 157 Q N -0.864 118.914 119.800 -0.036 0.000 2.226 157 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 157 Q C 1.932 177.920 176.000 -0.019 0.000 0.975 157 Q CA 1.532 57.319 55.803 -0.027 0.000 0.866 157 Q CB -0.009 28.713 28.738 -0.026 0.000 0.915 157 Q HN 0.717 nan 8.270 nan 0.000 0.440 158 Q N -0.956 118.833 119.800 -0.018 0.000 2.200 158 Q HA 0.061 4.401 4.340 -0.000 0.000 0.197 158 Q C 2.026 178.019 176.000 -0.011 0.000 0.953 158 Q CA 1.003 56.798 55.803 -0.013 0.000 0.851 158 Q CB -0.234 28.497 28.738 -0.012 0.000 0.938 158 Q HN 0.375 nan 8.270 nan 0.000 0.488 159 A N 1.436 124.248 122.820 -0.014 0.000 1.902 159 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 159 A C 1.284 178.863 177.584 -0.008 0.000 1.181 159 A CA 1.552 53.583 52.037 -0.010 0.000 0.623 159 A CB -0.125 18.867 19.000 -0.013 0.000 0.818 159 A HN 0.264 nan 8.150 nan 0.000 0.443 160 A N -1.167 121.645 122.820 -0.013 0.000 2.943 160 A HA 0.609 4.929 4.320 -0.000 0.000 0.327 160 A C -1.904 175.674 177.584 -0.011 0.000 1.141 160 A CA -0.982 51.049 52.037 -0.009 0.000 0.773 160 A CB 0.540 19.533 19.000 -0.012 0.000 1.143 160 A HN 0.104 nan 8.150 nan 0.000 0.463 161 P HA -0.212 nan 4.420 nan 0.000 0.216 161 P C 1.577 178.879 177.300 0.002 0.000 1.150 161 P CA 1.639 64.737 63.100 -0.003 0.000 0.837 161 P CB 0.302 32.002 31.700 0.001 0.000 0.786 162 E N -0.238 119.966 120.200 0.007 0.000 2.150 162 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 162 E C 0.487 177.095 176.600 0.014 0.000 0.985 162 E CA 0.779 57.187 56.400 0.014 0.000 0.814 162 E CB -1.060 28.651 29.700 0.018 0.000 0.752 162 E HN 0.128 nan 8.360 nan 0.000 0.466 163 L N 4.322 125.544 121.223 -0.001 0.000 2.462 163 L HA 0.160 4.500 4.340 -0.000 0.000 0.272 163 L C -1.934 174.928 176.870 -0.013 0.000 1.166 163 L CA -1.851 52.979 54.840 -0.017 0.000 0.880 163 L CB 0.081 42.109 42.059 -0.052 0.000 1.142 163 L HN 0.042 nan 8.230 nan 0.000 0.473 164 P HA 0.215 nan 4.420 nan 0.000 0.272 164 P C -0.752 176.539 177.300 -0.016 0.000 1.223 164 P CA -0.400 62.725 63.100 0.042 0.000 0.784 164 P CB 0.936 32.713 31.700 0.127 0.000 0.923 165 R N 0.229 120.727 120.500 -0.003 0.000 2.744 165 R HA 0.735 5.075 4.340 -0.000 0.000 0.279 165 R C -0.175 176.083 176.300 -0.070 0.000 0.977 165 R CA -0.773 55.286 56.100 -0.069 0.000 0.906 165 R CB 2.515 32.774 30.300 -0.069 0.000 1.197 165 R HN 0.639 nan 8.270 nan 0.000 0.463 166 G N 1.441 110.112 108.800 -0.215 0.000 2.591 166 G HA2 0.507 4.467 3.960 -0.000 0.000 0.306 166 G HA3 0.507 4.467 3.960 -0.000 0.000 0.306 166 G C -1.824 172.816 174.900 -0.433 0.000 1.334 166 G CA -0.587 44.308 45.100 -0.342 0.000 0.981 166 G HN 0.360 nan 8.290 nan 0.000 0.491 167 L N 2.325 123.372 121.223 -0.293 0.000 2.264 167 L HA 0.547 4.887 4.340 -0.000 0.000 0.289 167 L C -0.649 176.038 176.870 -0.305 0.000 1.044 167 L CA -0.861 53.825 54.840 -0.258 0.000 0.807 167 L CB 1.032 43.012 42.059 -0.132 0.000 1.192 167 L HN 0.233 nan 8.230 nan 0.000 0.425 168 L N 6.796 127.731 121.223 -0.480 0.000 2.290 168 L HA 0.414 4.754 4.340 -0.000 0.000 0.284 168 L C -0.434 176.161 176.870 -0.459 0.000 1.078 168 L CA 0.041 54.473 54.840 -0.679 0.000 0.815 168 L CB 1.007 42.033 42.059 -1.721 0.000 1.162 168 L HN 0.626 nan 8.230 nan 0.000 0.435 169 L N 3.407 124.579 121.223 -0.085 0.000 2.376 169 L HA 0.296 4.636 4.340 -0.000 0.000 0.275 169 L C 0.410 177.508 176.870 0.379 0.000 0.987 169 L CA -0.471 54.462 54.840 0.156 0.000 0.828 169 L CB 2.248 44.326 42.059 0.032 0.000 1.249 169 L HN 0.446 nan 8.230 nan 0.000 0.409 170 D N 0.936 121.674 120.400 0.564 0.000 2.348 170 D HA 0.027 4.667 4.640 -0.000 0.000 0.211 170 D C 0.117 176.553 176.300 0.227 0.000 0.998 170 D CA 0.906 55.167 54.000 0.436 0.000 0.873 170 D CB 0.726 41.737 40.800 0.353 0.000 0.925 170 D HN 0.304 nan 8.370 nan 0.000 0.524 171 E N -0.488 119.836 120.200 0.207 0.000 2.356 171 E HA 0.099 4.449 4.350 -0.000 0.000 0.275 171 E C -1.175 175.545 176.600 0.200 0.000 0.904 171 E CA -0.754 55.754 56.400 0.180 0.000 0.757 171 E CB 0.976 30.760 29.700 0.140 0.000 1.232 171 E HN 0.115 nan 8.360 nan 0.000 0.442 172 W N 3.254 124.582 121.300 0.047 0.000 2.181 172 W HA 0.175 4.835 4.660 0.000 0.000 0.335 172 W C -0.425 176.147 176.519 0.088 0.000 1.310 172 W CA 0.389 57.764 57.345 0.050 0.000 1.226 172 W CB 0.631 30.106 29.460 0.024 0.000 1.155 172 W HN 0.331 nan 8.180 nan 0.000 0.565 173 R N 3.885 124.045 120.500 -0.567 0.000 2.476 173 R HA 0.061 4.401 4.340 -0.000 0.000 0.305 173 R C 0.652 176.832 176.300 -0.200 0.000 0.965 173 R CA -0.685 55.269 56.100 -0.245 0.000 0.867 173 R CB 1.444 31.639 30.300 -0.176 0.000 1.176 173 R HN 0.424 nan 8.270 nan 0.000 0.447 174 D N 1.246 121.696 120.400 0.084 0.000 2.264 174 D HA -0.141 4.499 4.640 -0.000 0.000 0.208 174 D C 0.779 177.078 176.300 -0.002 0.000 0.966 174 D CA 1.323 55.450 54.000 0.211 0.000 0.864 174 D CB 0.255 41.165 40.800 0.184 0.000 0.933 174 D HN 0.573 nan 8.370 nan 0.000 0.499 175 D N -0.117 120.228 120.400 -0.092 0.000 2.358 175 D HA -0.076 4.564 4.640 -0.000 0.000 0.224 175 D C 1.933 178.072 176.300 -0.268 0.000 1.123 175 D CA -0.400 53.478 54.000 -0.203 0.000 0.833 175 D CB -1.120 39.611 40.800 -0.114 0.000 0.946 175 D HN 0.426 nan 8.370 nan 0.000 0.505 176 W N 1.377 122.549 121.300 -0.214 0.000 2.325 176 W HA -0.177 4.483 4.660 -0.000 0.000 0.299 176 W C 1.705 178.137 176.519 -0.145 0.000 1.215 176 W CA 0.519 57.714 57.345 -0.251 0.000 1.244 176 W CB -0.937 28.252 29.460 -0.452 0.000 1.140 176 W HN 0.074 nan 8.180 nan 0.000 0.523 177 R N 2.226 122.128 120.500 -0.997 0.000 2.070 177 R HA -0.231 4.109 4.340 -0.000 0.000 0.233 177 R C 2.467 178.569 176.300 -0.330 0.000 1.137 177 R CA 2.551 58.173 56.100 -0.797 0.000 0.945 177 R CB -0.517 29.106 30.300 -1.128 0.000 0.845 177 R HN 0.288 nan 8.270 nan 0.000 0.430 178 E N 0.453 120.464 120.200 -0.314 0.000 2.110 178 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 178 E C 1.929 178.461 176.600 -0.113 0.000 0.988 178 E CA 1.266 57.559 56.400 -0.178 0.000 0.804 178 E CB -0.539 29.066 29.700 -0.158 0.000 0.745 178 E HN 0.332 nan 8.360 nan 0.000 0.458 179 L N 1.472 122.632 121.223 -0.105 0.000 2.027 179 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 179 L C 2.428 179.277 176.870 -0.034 0.000 1.074 179 L CA 2.719 57.524 54.840 -0.059 0.000 0.745 179 L CB -1.190 40.840 42.059 -0.049 0.000 0.898 179 L HN 0.490 nan 8.230 nan 0.000 0.433 180 T N -2.543 112.008 114.554 -0.005 0.000 2.746 180 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 180 T C 1.939 176.640 174.700 0.003 0.000 1.039 180 T CA 1.135 63.247 62.100 0.019 0.000 1.142 180 T CB -1.062 67.859 68.868 0.089 0.000 0.866 180 T HN 0.378 nan 8.240 nan 0.000 0.444 181 A N 2.404 125.215 122.820 -0.014 0.000 1.873 181 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 181 A C 2.518 180.089 177.584 -0.023 0.000 1.193 181 A CA 2.174 54.198 52.037 -0.022 0.000 0.629 181 A CB -0.938 18.035 19.000 -0.045 0.000 0.826 181 A HN 0.568 nan 8.150 nan 0.000 0.447 182 R N -1.046 119.434 120.500 -0.033 0.000 2.083 182 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 182 R C 1.731 178.017 176.300 -0.024 0.000 1.137 182 R CA 1.681 57.763 56.100 -0.029 0.000 0.951 182 R CB -0.407 29.872 30.300 -0.035 0.000 0.851 182 R HN 0.361 nan 8.270 nan 0.000 0.434 183 L N 0.510 121.718 121.223 -0.026 0.000 2.362 183 L HA 0.085 4.425 4.340 -0.000 0.000 0.219 183 L C 1.305 178.164 176.870 -0.018 0.000 1.134 183 L CA 1.868 56.692 54.840 -0.027 0.000 0.807 183 L CB -0.805 41.233 42.059 -0.035 0.000 0.927 183 L HN 0.623 nan 8.230 nan 0.000 0.447 184 G N -1.255 107.539 108.800 -0.009 0.000 2.246 184 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.273 184 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.273 184 G C 0.431 175.338 174.900 0.011 0.000 1.055 184 G CA 0.199 45.300 45.100 0.002 0.000 0.851 184 G HN 0.338 nan 8.290 nan 0.000 0.500 185 C N 0.216 119.522 119.300 0.011 0.000 2.632 185 C HA 0.363 4.823 4.460 -0.000 0.000 0.415 185 C C 2.472 177.492 174.990 0.050 0.000 1.332 185 C CA -0.184 58.846 59.018 0.021 0.000 1.874 185 C CB 0.308 28.054 27.740 0.010 0.000 2.596 185 C HN 0.924 nan 8.230 nan 0.000 0.590 186 V N 2.672 122.639 119.914 0.089 0.000 2.358 186 V HA 0.014 4.134 4.120 -0.000 0.000 0.246 186 V C 0.963 177.103 176.094 0.076 0.000 1.047 186 V CA 1.800 64.176 62.300 0.125 0.000 1.035 186 V CB -0.879 31.115 31.823 0.285 0.000 0.658 186 V HN 0.886 nan 8.190 nan 0.000 0.452 187 S N -0.567 115.208 115.700 0.125 0.000 2.599 187 S HA 0.755 5.225 4.470 -0.000 0.000 0.294 187 S C -0.901 173.787 174.600 0.146 0.000 1.094 187 S CA -0.649 57.622 58.200 0.118 0.000 0.931 187 S CB 2.548 65.949 63.200 0.335 0.000 1.093 187 S HN 0.444 nan 8.310 nan 0.000 0.488 188 I N 1.584 122.235 120.570 0.136 0.000 2.436 188 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 188 I C -1.107 175.144 176.117 0.222 0.000 1.010 188 I CA -0.696 60.680 61.300 0.126 0.000 1.098 188 I CB 1.181 39.171 38.000 -0.016 0.000 1.266 188 I HN 0.819 nan 8.210 nan 0.000 0.434 189 H N 7.925 126.959 119.070 -0.061 0.000 2.595 189 H HA 0.466 5.022 4.556 0.000 0.000 0.313 189 H C -1.080 174.291 175.328 0.071 0.000 1.023 189 H CA -0.822 55.227 56.048 0.001 0.000 1.218 189 H CB 1.351 31.084 29.762 -0.048 0.000 1.403 189 H HN 0.356 nan 8.280 nan 0.000 0.477 190 L N 2.652 123.978 121.223 0.171 0.000 2.362 190 L HA 0.215 4.555 4.340 -0.000 0.000 0.271 190 L C 0.616 177.347 176.870 -0.233 0.000 1.002 190 L CA -0.974 53.910 54.840 0.075 0.000 0.818 190 L CB 1.773 43.860 42.059 0.046 0.000 1.298 190 L HN 0.615 nan 8.230 nan 0.000 0.420 191 N N 1.324 119.756 118.700 -0.447 0.000 2.357 191 N HA -0.121 4.619 4.740 -0.000 0.000 0.257 191 N C 1.067 176.381 175.510 -0.326 0.000 1.250 191 N CA 0.383 52.976 53.050 -0.761 0.000 0.862 191 N CB 0.719 39.008 38.487 -0.330 0.000 1.066 191 N HN 0.774 nan 8.380 nan 0.000 0.468 192 H N 3.075 121.930 119.070 -0.358 0.000 2.456 192 H HA 0.033 4.589 4.556 -0.000 0.000 0.296 192 H C 1.109 176.429 175.328 -0.014 0.000 1.079 192 H CA 1.024 56.971 56.048 -0.169 0.000 1.322 192 H CB 0.307 29.934 29.762 -0.223 0.000 1.388 192 H HN 0.402 nan 8.280 nan 0.000 0.538 193 K N 1.041 121.110 120.400 -0.552 0.000 2.152 193 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 193 K C 2.017 178.554 176.600 -0.104 0.000 1.048 193 K CA 1.059 57.157 56.287 -0.316 0.000 0.933 193 K CB -0.174 32.149 32.500 -0.295 0.000 0.721 193 K HN 0.497 nan 8.250 nan 0.000 0.447 194 L N 0.660 121.844 121.223 -0.065 0.000 2.478 194 L HA -0.028 4.312 4.340 -0.000 0.000 0.223 194 L C 0.569 177.410 176.870 -0.049 0.000 1.140 194 L CA -0.017 54.814 54.840 -0.015 0.000 0.842 194 L CB -0.292 41.843 42.059 0.126 0.000 0.953 194 L HN -0.042 nan 8.230 nan 0.000 0.452 195 L N 0.600 121.839 121.223 0.027 0.000 2.399 195 L HA 0.391 4.731 4.340 -0.000 0.000 0.265 195 L C -0.263 176.643 176.870 0.061 0.000 1.089 195 L CA -0.092 54.783 54.840 0.058 0.000 0.802 195 L CB 1.138 43.318 42.059 0.202 0.000 1.180 195 L HN 0.150 nan 8.230 nan 0.000 0.454 196 D N -0.981 119.311 120.400 -0.181 0.000 2.692 196 D HA 0.216 4.856 4.640 -0.000 0.000 0.303 196 D C 0.341 176.016 176.300 -1.043 0.000 1.278 196 D CA -0.644 52.968 54.000 -0.646 0.000 0.852 196 D CB 0.748 41.293 40.800 -0.425 0.000 1.375 196 D HN 0.135 nan 8.370 nan 0.000 0.453 197 K N 0.249 119.716 120.400 -1.554 0.000 2.113 197 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 197 K C 1.728 178.005 176.600 -0.538 0.000 1.047 197 K CA 2.364 57.938 56.287 -1.188 0.000 0.928 197 K CB -0.917 31.020 32.500 -0.937 0.000 0.716 197 K HN 0.481 nan 8.250 nan 0.000 0.446 198 A N 0.769 123.333 122.820 -0.427 0.000 1.835 198 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 198 A C 2.201 179.657 177.584 -0.214 0.000 1.199 198 A CA 1.831 53.710 52.037 -0.262 0.000 0.615 198 A CB -0.634 18.227 19.000 -0.230 0.000 0.838 198 A HN 0.378 nan 8.150 nan 0.000 0.444 199 R N -0.487 119.856 120.500 -0.261 0.000 2.103 199 R HA -0.061 4.279 4.340 -0.000 0.000 0.242 199 R C 0.990 177.203 176.300 -0.145 0.000 1.142 199 R CA 0.970 56.934 56.100 -0.226 0.000 0.960 199 R CB -0.828 29.252 30.300 -0.368 0.000 0.858 199 R HN 0.397 nan 8.270 nan 0.000 0.439 203 L N 1.615 122.783 121.223 -0.091 0.000 2.046 203 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 203 L C 2.477 179.332 176.870 -0.026 0.000 1.077 203 L CA 1.791 56.526 54.840 -0.176 0.000 0.747 203 L CB -0.390 41.513 42.059 -0.261 0.000 0.896 203 L HN 0.186 nan 8.230 nan 0.000 0.432 204 K N -0.166 120.218 120.400 -0.026 0.000 2.026 204 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 204 K C 1.755 178.366 176.600 0.019 0.000 1.048 204 K CA 1.595 57.871 56.287 -0.018 0.000 0.929 204 K CB -0.189 32.299 32.500 -0.021 0.000 0.713 204 K HN 0.247 nan 8.250 nan 0.000 0.439 205 D N 0.592 121.019 120.400 0.045 0.000 2.149 205 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 205 D C 1.486 177.837 176.300 0.085 0.000 0.990 205 D CA 1.031 55.067 54.000 0.059 0.000 0.839 205 D CB -0.115 40.725 40.800 0.066 0.000 0.948 205 D HN 0.198 nan 8.370 nan 0.000 0.460 206 A N -0.431 122.479 122.820 0.150 0.000 2.239 206 A HA 0.316 4.636 4.320 -0.000 0.000 0.209 206 A C 1.758 179.406 177.584 0.107 0.000 1.171 206 A CA 1.302 53.442 52.037 0.170 0.000 0.768 206 A CB -0.392 18.826 19.000 0.363 0.000 0.790 206 A HN 0.293 nan 8.150 nan 0.000 0.478 207 G N -1.909 106.928 108.800 0.061 0.000 2.157 207 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.239 207 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.239 207 G C -0.008 174.887 174.900 -0.008 0.000 0.982 207 G CA 0.165 45.278 45.100 0.022 0.000 0.650 207 G HN 0.421 nan 8.290 nan 0.000 0.527 208 L N 1.122 122.339 121.223 -0.010 0.000 2.307 208 L HA 0.588 4.928 4.340 -0.000 0.000 0.282 208 L C 0.952 177.720 176.870 -0.171 0.000 1.051 208 L CA -1.245 53.559 54.840 -0.059 0.000 0.804 208 L CB 0.884 42.937 42.059 -0.010 0.000 1.197 208 L HN -0.013 nan 8.230 nan 0.000 0.431 209 R N 3.291 123.604 120.500 -0.311 0.000 2.594 209 R HA 0.490 4.830 4.340 -0.000 0.000 0.272 209 R C -0.617 175.481 176.300 -0.337 0.000 1.074 209 R CA -0.141 55.628 56.100 -0.553 0.000 1.105 209 R CB 0.528 30.023 30.300 -1.342 0.000 1.008 209 R HN 0.487 nan 8.270 nan 0.000 0.472 210 I N 3.230 123.629 120.570 -0.286 0.000 2.466 210 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 210 I C -0.378 175.658 176.117 -0.134 0.000 1.026 210 I CA -0.667 60.541 61.300 -0.153 0.000 1.078 210 I CB 1.928 39.869 38.000 -0.098 0.000 1.249 210 I HN 0.254 nan 8.210 nan 0.000 0.429 211 L N 7.192 128.307 121.223 -0.180 0.000 2.342 211 L HA 0.845 5.185 4.340 -0.000 0.000 0.271 211 L C -1.355 175.460 176.870 -0.091 0.000 1.008 211 L CA -0.585 54.135 54.840 -0.199 0.000 0.818 211 L CB 2.098 43.841 42.059 -0.527 0.000 1.296 211 L HN 0.371 nan 8.230 nan 0.000 0.427 212 V N 3.289 123.176 119.914 -0.045 0.000 2.876 212 V HA 0.594 4.714 4.120 -0.000 0.000 0.312 212 V C -1.309 174.795 176.094 0.016 0.000 1.085 212 V CA -0.539 61.742 62.300 -0.032 0.000 0.945 212 V CB 1.800 33.575 31.823 -0.079 0.000 1.017 212 V HN 0.790 nan 8.190 nan 0.000 0.428 213 Y N -0.166 120.108 120.300 -0.042 0.000 2.597 213 Y HA 0.790 5.340 4.550 0.000 0.000 0.340 213 Y C -0.609 175.292 175.900 0.002 0.000 1.097 213 Y CA -0.992 57.044 58.100 -0.107 0.000 1.037 213 Y CB 1.796 40.184 38.460 -0.120 0.000 1.305 213 Y HN 0.392 nan 8.280 nan 0.000 0.463 214 T N 3.040 117.609 114.554 0.024 0.000 2.770 214 T HA 0.503 4.853 4.350 -0.000 0.000 0.297 214 T C -0.959 173.556 174.700 -0.308 0.000 0.997 214 T CA -0.564 61.458 62.100 -0.131 0.000 0.949 214 T CB 0.666 69.428 68.868 -0.177 0.000 0.941 214 T HN 0.560 nan 8.240 nan 0.000 0.457 215 V N 5.050 124.748 119.914 -0.360 0.000 2.350 215 V HA 0.323 4.443 4.120 -0.000 0.000 0.276 215 V C 0.546 176.454 176.094 -0.311 0.000 1.028 215 V CA -0.632 61.386 62.300 -0.469 0.000 0.860 215 V CB 1.305 32.833 31.823 -0.492 0.000 0.990 215 V HN 0.781 nan 8.190 nan 0.000 0.453 216 N N 2.735 121.283 118.700 -0.254 0.000 2.397 216 N HA 0.111 4.851 4.740 -0.000 0.000 0.190 216 N C 0.282 175.700 175.510 -0.153 0.000 1.099 216 N CA 0.121 53.067 53.050 -0.174 0.000 0.876 216 N CB 0.590 39.011 38.487 -0.110 0.000 1.143 216 N HN 0.514 nan 8.380 nan 0.000 0.468 217 K N 1.784 122.108 120.400 -0.126 0.000 2.285 217 K HA 0.236 4.556 4.320 -0.000 0.000 0.286 217 K C -1.679 174.875 176.600 -0.078 0.000 1.072 217 K CA -1.592 54.654 56.287 -0.068 0.000 0.913 217 K CB 1.729 34.225 32.500 -0.006 0.000 1.067 217 K HN -0.106 nan 8.250 nan 0.000 0.479 218 P HA -0.307 nan 4.420 nan 0.000 0.217 218 P C 1.096 178.485 177.300 0.148 0.000 1.151 218 P CA 1.335 64.434 63.100 -0.001 0.000 0.849 218 P CB 0.263 32.061 31.700 0.162 0.000 0.787 219 Q N -0.876 118.979 119.800 0.092 0.000 2.084 219 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 219 Q C 2.152 178.193 176.000 0.067 0.000 0.978 219 Q CA 1.780 57.629 55.803 0.075 0.000 0.844 219 Q CB -1.580 27.180 28.738 0.036 0.000 0.898 219 Q HN 0.366 nan 8.270 nan 0.000 0.426 220 H N -0.760 118.261 119.070 -0.082 0.000 2.462 220 H HA 0.152 4.708 4.556 -0.000 0.000 0.292 220 H C 1.796 177.020 175.328 -0.174 0.000 1.049 220 H CA 0.539 56.500 56.048 -0.145 0.000 1.334 220 H CB 0.218 29.910 29.762 -0.118 0.000 1.404 220 H HN 0.488 nan 8.280 nan 0.000 0.544 221 A N 1.131 123.887 122.820 -0.107 0.000 1.858 221 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 221 A C 2.586 180.188 177.584 0.029 0.000 1.190 221 A CA 1.412 53.356 52.037 -0.156 0.000 0.617 221 A CB -1.119 17.673 19.000 -0.347 0.000 0.827 221 A HN 0.534 nan 8.150 nan 0.000 0.443 222 A N -0.358 122.590 122.820 0.213 0.000 1.873 222 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 222 A C 2.046 179.586 177.584 -0.072 0.000 1.193 222 A CA 2.085 54.207 52.037 0.142 0.000 0.629 222 A CB -0.812 18.251 19.000 0.105 0.000 0.826 222 A HN 0.676 nan 8.150 nan 0.000 0.447 223 E N -0.829 119.269 120.200 -0.169 0.000 2.048 223 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 223 E C 1.905 178.067 176.600 -0.730 0.000 1.021 223 E CA 1.612 57.743 56.400 -0.448 0.000 0.825 223 E CB -0.223 29.190 29.700 -0.479 0.000 0.756 223 E HN 0.355 nan 8.360 nan 0.000 0.454 224 L N 0.798 121.668 121.223 -0.590 0.000 2.043 224 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 224 L C 2.436 179.214 176.870 -0.153 0.000 1.075 224 L CA 1.465 56.056 54.840 -0.415 0.000 0.752 224 L CB -0.907 40.974 42.059 -0.298 0.000 0.891 224 L HN 0.299 nan 8.230 nan 0.000 0.432 225 L N -1.423 119.741 121.223 -0.100 0.000 2.046 225 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 225 L C 2.735 179.609 176.870 0.006 0.000 1.077 225 L CA 1.128 55.963 54.840 -0.007 0.000 0.747 225 L CB -0.379 41.706 42.059 0.043 0.000 0.896 225 L HN 0.228 nan 8.230 nan 0.000 0.432 226 R N -1.017 119.457 120.500 -0.042 0.000 2.115 226 R HA -0.174 4.166 4.340 -0.000 0.000 0.230 226 R C 2.127 178.529 176.300 0.169 0.000 1.111 226 R CA 1.236 57.352 56.100 0.026 0.000 0.976 226 R CB -0.151 30.147 30.300 -0.003 0.000 0.870 226 R HN 0.370 nan 8.270 nan 0.000 0.445 227 W N -0.782 120.527 121.300 0.015 0.000 2.363 227 W HA 0.026 4.686 4.660 -0.000 0.000 0.296 227 W C 1.471 177.984 176.519 -0.010 0.000 1.212 227 W CA 1.680 59.026 57.345 0.002 0.000 1.260 227 W CB -0.468 28.992 29.460 0.001 0.000 1.131 227 W HN 0.401 nan 8.180 nan 0.000 0.530 228 G N -2.184 106.735 108.800 0.199 0.000 2.559 228 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.202 228 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.202 228 G C -0.113 174.820 174.900 0.055 0.000 0.992 228 G CA -0.288 44.871 45.100 0.098 0.000 0.764 228 G HN -0.037 nan 8.290 nan 0.000 0.525 229 V N 1.264 121.221 119.914 0.072 0.000 2.928 229 V HA 0.156 4.276 4.120 -0.000 0.000 0.307 229 V C 1.361 177.464 176.094 0.015 0.000 1.105 229 V CA 1.919 64.234 62.300 0.025 0.000 1.223 229 V CB 1.059 32.895 31.823 0.022 0.000 0.930 229 V HN 0.438 nan 8.190 nan 0.000 0.499 230 D N 0.890 121.287 120.400 -0.005 0.000 2.379 230 D HA 0.166 4.806 4.640 -0.000 0.000 0.218 230 D C 0.001 176.388 176.300 0.144 0.000 1.006 230 D CA 0.463 54.496 54.000 0.056 0.000 0.893 230 D CB 0.258 41.033 40.800 -0.041 0.000 1.019 230 D HN 0.583 nan 8.370 nan 0.000 0.503 231 C N 0.745 120.098 119.300 0.088 0.000 2.547 231 C HA 0.601 5.061 4.460 -0.000 0.000 0.313 231 C C -0.705 174.285 174.990 0.001 0.000 1.191 231 C CA -1.056 58.008 59.018 0.077 0.000 1.474 231 C CB 0.978 28.771 27.740 0.088 0.000 2.081 231 C HN 0.083 nan 8.230 nan 0.000 0.476 232 I N 2.047 122.611 120.570 -0.010 0.000 2.330 232 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 232 I C 0.291 176.366 176.117 -0.071 0.000 1.001 232 I CA 0.152 61.408 61.300 -0.072 0.000 1.193 232 I CB 0.963 38.895 38.000 -0.114 0.000 1.345 232 I HN 0.804 nan 8.210 nan 0.000 0.461 233 C N 6.044 125.301 119.300 -0.072 0.000 2.373 233 C HA 0.623 5.083 4.460 -0.000 0.000 0.354 233 C C 0.569 175.482 174.990 -0.128 0.000 1.249 233 C CA 0.075 59.053 59.018 -0.068 0.000 1.784 233 C CB -0.874 26.853 27.740 -0.022 0.000 2.408 233 C HN 0.864 nan 8.230 nan 0.000 0.542 234 T N 3.685 118.163 114.554 -0.127 0.000 2.908 234 T HA 0.314 4.664 4.350 -0.000 0.000 0.290 234 T C 0.595 175.245 174.700 -0.083 0.000 1.034 234 T CA -0.310 61.700 62.100 -0.149 0.000 1.010 234 T CB 1.370 70.127 68.868 -0.185 0.000 1.068 234 T HN 0.746 nan 8.240 nan 0.000 0.481 235 D N 2.199 122.560 120.400 -0.064 0.000 2.271 235 D HA 0.214 4.854 4.640 -0.000 0.000 0.206 235 D C 1.082 177.345 176.300 -0.062 0.000 0.967 235 D CA 0.375 54.376 54.000 0.002 0.000 0.867 235 D CB 0.170 41.004 40.800 0.055 0.000 0.960 235 D HN 0.603 nan 8.370 nan 0.000 0.509 236 A N 1.366 124.128 122.820 -0.097 0.000 3.118 236 A HA 0.204 4.524 4.320 -0.000 0.000 0.256 236 A C 1.534 179.041 177.584 -0.128 0.000 1.667 236 A CA -0.275 51.697 52.037 -0.107 0.000 1.338 236 A CB -1.407 17.532 19.000 -0.102 0.000 1.127 236 A HN 0.322 nan 8.150 nan 0.000 0.634 237 I N -1.754 118.715 120.570 -0.168 0.000 2.916 237 I HA -0.140 4.030 4.170 -0.000 0.000 0.267 237 I C 1.510 177.565 176.117 -0.104 0.000 1.263 237 I CA 1.413 62.642 61.300 -0.117 0.000 1.471 237 I CB -0.230 37.641 38.000 -0.216 0.000 1.089 237 I HN 0.474 nan 8.210 nan 0.000 0.468 238 D N 1.612 121.846 120.400 -0.276 0.000 2.213 238 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 238 D C 2.003 178.320 176.300 0.029 0.000 0.961 238 D CA 0.931 54.824 54.000 -0.178 0.000 0.853 238 D CB -0.371 40.333 40.800 -0.160 0.000 0.967 238 D HN 0.405 nan 8.370 nan 0.000 0.496 239 V N 0.703 120.611 119.914 -0.010 0.000 2.672 239 V HA -0.032 4.088 4.120 -0.000 0.000 0.242 239 V C 2.446 178.536 176.094 -0.007 0.000 1.059 239 V CA 0.234 62.541 62.300 0.012 0.000 1.081 239 V CB 0.203 32.015 31.823 -0.018 0.000 0.752 239 V HN 0.083 nan 8.190 nan 0.000 0.472 240 I N 0.725 121.237 120.570 -0.097 0.000 2.102 240 I HA 0.199 4.369 4.170 -0.000 0.000 0.228 240 I C 1.286 177.429 176.117 0.044 0.000 1.057 240 I CA 2.155 63.310 61.300 -0.240 0.000 1.334 240 I CB -1.615 36.173 38.000 -0.354 0.000 1.096 240 I HN 0.465 nan 8.210 nan 0.000 0.396 241 G N 1.420 110.339 108.800 0.200 0.000 2.785 241 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.686 241 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.686 241 G C -1.947 172.999 174.900 0.077 0.000 1.155 241 G CA -0.173 45.001 45.100 0.122 0.000 0.760 241 G HN 0.203 nan 8.290 nan 0.000 0.624 242 P HA -0.083 nan 4.420 nan 0.000 0.220 242 P C 0.839 178.182 177.300 0.072 0.000 1.148 242 P CA 1.275 64.328 63.100 -0.079 0.000 0.803 242 P CB 0.018 31.593 31.700 -0.207 0.000 0.782 243 N N -1.382 117.359 118.700 0.069 0.000 2.279 243 N HA 0.122 4.862 4.740 -0.000 0.000 0.226 243 N C -0.083 175.497 175.510 0.117 0.000 1.126 243 N CA -0.553 52.544 53.050 0.080 0.000 0.846 243 N CB -0.367 38.139 38.487 0.033 0.000 1.050 243 N HN 0.019 nan 8.380 nan 0.000 0.502 244 F N 2.382 122.346 119.950 0.023 0.000 2.595 244 F HA 0.048 4.575 4.527 0.000 0.000 0.359 244 F C 0.766 176.574 175.800 0.014 0.000 1.147 244 F CA 0.375 58.386 58.000 0.019 0.000 1.341 244 F CB 0.485 39.500 39.000 0.026 0.000 1.104 244 F HN -0.034 nan 8.300 nan 0.000 0.603 245 T N 2.420 116.601 114.554 -0.622 0.000 2.802 245 T HA 0.731 5.081 4.350 -0.000 0.000 0.311 245 T C -0.575 173.819 174.700 -0.510 0.000 1.405 245 T CA -0.741 61.147 62.100 -0.352 0.000 1.016 245 T CB 0.898 69.661 68.868 -0.176 0.000 1.352 245 T HN 0.791 nan 8.240 nan 0.000 0.498 246 A N 0.000 122.684 122.820 -0.226 0.000 2.254 246 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 246 A CA 0.000 51.940 52.037 -0.163 0.000 0.836 246 A CB 0.000 18.959 19.000 -0.067 0.000 0.831 246 A HN 0.000 nan 8.150 nan 0.000 0.486