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 3mol_1_B DATA FIRST_RESID 2 DATA SEQUENCE SISISYSTTY SGWTVADYLA DWSAYFGDVN ARPGQVVDGX NTGGFNPGPF DATA SEQUENCE DGSQYALKST ASDAAFIAGG DLHYTLFSNP SHTLWGKLDS IALGDTLTGG DATA SEQUENCE XXXXGYALDS QEVSFSNLGL DSPIAQGRDG TVHKVVYGLM SGDSSALQGQ DATA SEQUENCE IDALLKAVDP SLSINSTFDQ LAAAGVAHA 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 0.000 174.641 174.600 0.069 0.000 1.055 2 S CA 0.000 58.232 58.200 0.053 0.000 1.107 2 S CB 0.000 63.230 63.200 0.050 0.000 0.593 3 I N 1.773 122.388 120.570 0.075 0.000 2.932 3 I HA 0.355 4.503 4.170 -0.036 0.000 0.295 3 I C 0.082 176.274 176.117 0.125 0.000 1.227 3 I CA 0.897 62.258 61.300 0.102 0.000 1.429 3 I CB 0.804 38.869 38.000 0.109 0.000 1.339 3 I HN 0.850 nan 8.210 nan 0.000 0.589 4 S N 7.172 122.961 115.700 0.148 0.000 2.547 4 S HA 0.671 5.119 4.470 -0.036 0.000 0.281 4 S C -0.849 173.859 174.600 0.180 0.000 1.118 4 S CA -0.742 57.571 58.200 0.189 0.000 0.947 4 S CB 1.042 64.345 63.200 0.172 0.000 1.053 4 S HN 0.491 nan 8.310 nan 0.000 0.482 5 I N 3.080 123.772 120.570 0.203 0.000 2.498 5 I HA 0.399 4.547 4.170 -0.036 0.000 0.290 5 I C -0.343 175.870 176.117 0.161 0.000 1.032 5 I CA -0.558 60.807 61.300 0.109 0.000 1.073 5 I CB 2.426 40.517 38.000 0.153 0.000 1.251 5 I HN 0.474 nan 8.210 nan 0.000 0.426 6 S N 5.129 120.821 115.700 -0.014 0.000 2.475 6 S HA 0.690 5.139 4.470 -0.036 0.000 0.298 6 S C -1.172 173.326 174.600 -0.169 0.000 1.119 6 S CA -0.542 57.618 58.200 -0.067 0.000 1.085 6 S CB 1.219 64.347 63.200 -0.120 0.000 1.028 6 S HN 0.511 nan 8.310 nan 0.000 0.489 7 Y N -0.548 119.579 120.300 -0.289 0.000 2.470 7 Y HA 0.701 5.229 4.550 -0.037 0.000 0.341 7 Y C -0.188 175.523 175.900 -0.315 0.000 1.021 7 Y CA -1.146 56.658 58.100 -0.493 0.000 1.025 7 Y CB 0.576 38.504 38.460 -0.886 0.000 1.266 7 Y HN 0.488 nan 8.280 nan 0.000 0.448 8 S N 1.378 116.965 115.700 -0.189 0.000 2.552 8 S HA 0.013 4.461 4.470 -0.036 0.000 0.289 8 S C 1.357 175.907 174.600 -0.085 0.000 1.304 8 S CA 0.409 58.523 58.200 -0.143 0.000 1.063 8 S CB 0.353 63.508 63.200 -0.074 0.000 0.848 8 S HN 1.067 nan 8.310 nan 0.000 0.499 9 T N 2.185 116.665 114.554 -0.123 0.000 2.977 9 T HA -0.098 4.231 4.350 -0.036 0.000 0.271 9 T C 1.736 176.377 174.700 -0.099 0.000 1.105 9 T CA 1.608 63.691 62.100 -0.028 0.000 1.116 9 T CB -0.944 67.896 68.868 -0.047 0.000 0.878 9 T HN 0.668 nan 8.240 nan 0.000 0.509 10 T N 1.303 115.671 114.554 -0.310 0.000 2.760 10 T HA -0.134 4.194 4.350 -0.036 0.000 0.269 10 T C 0.625 174.884 174.700 -0.735 0.000 1.047 10 T CA 1.461 63.209 62.100 -0.587 0.000 1.139 10 T CB -0.492 67.787 68.868 -0.981 0.000 0.855 10 T HN 0.685 nan 8.240 nan 0.000 0.471 11 Y N 0.462 120.596 120.300 -0.275 0.000 2.607 11 Y HA 0.432 4.959 4.550 -0.039 0.000 0.266 11 Y C 2.220 178.133 175.900 0.021 0.000 1.178 11 Y CA -0.846 56.990 58.100 -0.440 0.000 1.226 11 Y CB -0.316 37.672 38.460 -0.786 0.000 1.144 11 Y HN 0.042 nan 8.280 nan 0.000 0.528 12 S N 0.324 116.144 115.700 0.200 0.000 2.365 12 S HA -0.206 4.243 4.470 -0.036 0.000 0.225 12 S C 2.189 176.943 174.600 0.257 0.000 1.039 12 S CA 1.814 60.155 58.200 0.234 0.000 1.033 12 S CB -0.526 62.818 63.200 0.241 0.000 0.887 12 S HN 0.714 nan 8.310 nan 0.000 0.447 13 G N -0.971 108.042 108.800 0.354 0.000 3.189 13 G HA2 0.217 4.156 3.960 -0.036 0.000 0.225 13 G HA3 0.217 4.156 3.960 -0.036 0.000 0.225 13 G C -0.375 174.735 174.900 0.351 0.000 1.159 13 G CA -0.524 44.745 45.100 0.282 0.000 0.763 13 G HN 0.253 nan 8.290 nan 0.000 0.549 14 W N 1.637 123.072 121.300 0.224 0.000 2.303 14 W HA 0.483 5.122 4.660 -0.035 0.000 0.334 14 W C 1.039 177.645 176.519 0.146 0.000 1.197 14 W CA -0.861 56.638 57.345 0.256 0.000 1.262 14 W CB 0.591 30.325 29.460 0.457 0.000 1.153 14 W HN -0.014 nan 8.180 nan 0.000 0.596 15 T N -1.757 112.954 114.554 0.261 0.000 2.882 15 T HA 0.203 4.532 4.350 -0.036 0.000 0.287 15 T C 0.871 175.587 174.700 0.027 0.000 1.014 15 T CA -0.743 61.377 62.100 0.034 0.000 1.049 15 T CB 1.000 69.875 68.868 0.013 0.000 1.001 15 T HN 0.234 nan 8.240 nan 0.000 0.525 16 V N 2.082 121.838 119.914 -0.264 0.000 2.332 16 V HA -0.160 3.939 4.120 -0.036 0.000 0.248 16 V C 3.095 179.283 176.094 0.157 0.000 1.055 16 V CA 2.335 64.551 62.300 -0.141 0.000 1.038 16 V CB -1.694 30.018 31.823 -0.184 0.000 0.651 16 V HN 1.088 nan 8.190 nan 0.000 0.450 17 A N -0.145 122.722 122.820 0.077 0.000 1.902 17 A HA -0.242 4.057 4.320 -0.036 0.000 0.217 17 A C 1.999 179.677 177.584 0.156 0.000 1.181 17 A CA 2.007 54.096 52.037 0.088 0.000 0.623 17 A CB -0.605 18.414 19.000 0.033 0.000 0.818 17 A HN 0.531 nan 8.150 nan 0.000 0.443 18 D N -1.811 118.714 120.400 0.209 0.000 2.144 18 D HA -0.129 4.489 4.640 -0.036 0.000 0.200 18 D C 1.643 178.249 176.300 0.509 0.000 0.978 18 D CA 1.412 55.577 54.000 0.274 0.000 0.833 18 D CB -0.412 40.500 40.800 0.187 0.000 0.961 18 D HN 0.620 nan 8.370 nan 0.000 0.470 19 Y N 1.388 122.016 120.300 0.548 0.000 2.145 19 Y HA -0.126 4.401 4.550 -0.037 0.000 0.286 19 Y C 2.089 178.145 175.900 0.261 0.000 1.145 19 Y CA 1.298 59.630 58.100 0.386 0.000 1.148 19 Y CB -0.420 38.193 38.460 0.255 0.000 0.981 19 Y HN -0.099 nan 8.280 nan 0.000 0.507 20 L N -0.168 121.105 121.223 0.083 0.000 2.083 20 L HA -0.201 4.118 4.340 -0.036 0.000 0.209 20 L C 2.802 179.695 176.870 0.038 0.000 1.083 20 L CA 1.126 55.972 54.840 0.010 0.000 0.752 20 L CB -1.022 41.094 42.059 0.095 0.000 0.899 20 L HN 0.356 nan 8.230 nan 0.000 0.433 21 A N -0.011 122.853 122.820 0.074 0.000 1.933 21 A HA -0.303 3.996 4.320 -0.036 0.000 0.218 21 A C 1.953 179.590 177.584 0.088 0.000 1.175 21 A CA 2.238 54.324 52.037 0.082 0.000 0.628 21 A CB -0.655 18.396 19.000 0.085 0.000 0.814 21 A HN 0.479 nan 8.150 nan 0.000 0.444 22 D N -2.070 118.389 120.400 0.098 0.000 2.097 22 D HA -0.193 4.426 4.640 -0.036 0.000 0.197 22 D C 1.663 178.000 176.300 0.061 0.000 0.984 22 D CA 1.419 55.492 54.000 0.121 0.000 0.826 22 D CB -0.262 40.707 40.800 0.282 0.000 0.973 22 D HN 0.611 nan 8.370 nan 0.000 0.460 23 W N 0.836 121.958 121.300 -0.295 0.000 2.358 23 W HA -0.145 4.497 4.660 -0.029 0.000 0.303 23 W C 2.412 178.970 176.519 0.065 0.000 1.208 23 W CA 1.709 58.972 57.345 -0.137 0.000 1.274 23 W CB -0.378 28.891 29.460 -0.317 0.000 1.138 23 W HN -0.126 nan 8.180 nan 0.000 0.515 24 S N 0.354 116.157 115.700 0.173 0.000 2.368 24 S HA -0.180 4.268 4.470 -0.036 0.000 0.225 24 S C 2.006 176.583 174.600 -0.040 0.000 1.030 24 S CA 1.478 59.680 58.200 0.003 0.000 0.999 24 S CB -0.947 62.311 63.200 0.097 0.000 0.844 24 S HN 0.411 nan 8.310 nan 0.000 0.459 25 A N 0.452 123.289 122.820 0.028 0.000 1.902 25 A HA -0.131 4.168 4.320 -0.036 0.000 0.217 25 A C 1.988 179.607 177.584 0.058 0.000 1.181 25 A CA 1.583 53.648 52.037 0.046 0.000 0.623 25 A CB -0.923 18.122 19.000 0.074 0.000 0.818 25 A HN 0.569 nan 8.150 nan 0.000 0.443 26 Y N -0.949 119.287 120.300 -0.107 0.000 2.242 26 Y HA -0.147 4.381 4.550 -0.036 0.000 0.291 26 Y C 1.907 177.674 175.900 -0.222 0.000 1.137 26 Y CA 1.082 59.097 58.100 -0.142 0.000 1.181 26 Y CB -0.690 37.685 38.460 -0.142 0.000 0.989 26 Y HN 0.349 nan 8.280 nan 0.000 0.527 27 F N 0.120 119.733 119.950 -0.562 0.000 2.161 27 F HA -0.113 4.407 4.527 -0.012 0.000 0.300 27 F C 2.331 177.894 175.800 -0.395 0.000 1.089 27 F CA 1.868 59.474 58.000 -0.656 0.000 1.282 27 F CB -0.539 37.940 39.000 -0.867 0.000 1.010 27 F HN 0.067 nan 8.300 nan 0.000 0.485 28 G N -1.700 107.072 108.800 -0.046 0.000 2.430 28 G HA2 -0.082 3.856 3.960 -0.036 0.000 0.216 28 G HA3 -0.082 3.856 3.960 -0.036 0.000 0.216 28 G C -0.420 174.422 174.900 -0.095 0.000 1.146 28 G CA 0.796 45.877 45.100 -0.032 0.000 0.793 28 G HN 0.315 nan 8.290 nan 0.000 0.537 29 D N -1.167 119.168 120.400 -0.108 0.000 2.861 29 D HA 0.103 4.722 4.640 -0.036 0.000 0.216 29 D C 0.810 177.079 176.300 -0.052 0.000 1.323 29 D CA -0.607 53.345 54.000 -0.079 0.000 0.917 29 D CB 1.710 42.498 40.800 -0.020 0.000 1.582 29 D HN -0.138 nan 8.370 nan 0.000 0.576 30 V N 4.554 124.413 119.914 -0.092 0.000 2.469 30 V HA -0.224 3.875 4.120 -0.036 0.000 0.251 30 V C 1.383 177.567 176.094 0.151 0.000 1.064 30 V CA 2.212 64.513 62.300 0.003 0.000 1.066 30 V CB -0.436 31.363 31.823 -0.040 0.000 0.667 30 V HN 0.524 nan 8.190 nan 0.000 0.461 31 N N 0.344 119.088 118.700 0.074 0.000 2.573 31 N HA 0.020 4.739 4.740 -0.036 0.000 0.187 31 N C 1.682 177.243 175.510 0.085 0.000 1.107 31 N CA 0.950 54.041 53.050 0.069 0.000 0.918 31 N CB -0.285 38.223 38.487 0.035 0.000 0.966 31 N HN 0.589 nan 8.380 nan 0.000 0.448 32 A N 0.568 123.461 122.820 0.122 0.000 2.067 32 A HA -0.011 4.288 4.320 -0.036 0.000 0.219 32 A C 0.979 178.624 177.584 0.102 0.000 1.158 32 A CA 0.925 53.032 52.037 0.117 0.000 0.661 32 A CB 0.099 19.183 19.000 0.139 0.000 0.801 32 A HN 0.179 nan 8.150 nan 0.000 0.452 33 R N -0.212 120.344 120.500 0.094 0.000 2.711 33 R HA 0.429 4.747 4.340 -0.036 0.000 0.284 33 R C -2.951 173.358 176.300 0.014 0.000 0.968 33 R CA -2.178 53.912 56.100 -0.017 0.000 0.924 33 R CB 1.388 31.517 30.300 -0.284 0.000 1.162 33 R HN 0.081 nan 8.270 nan 0.000 0.465 34 P HA 0.084 nan 4.420 nan 0.000 0.281 34 P C 0.321 177.630 177.300 0.015 0.000 1.252 34 P CA 0.155 63.268 63.100 0.021 0.000 0.778 34 P CB 1.207 32.922 31.700 0.025 0.000 0.895 35 G N 1.608 110.422 108.800 0.023 0.000 2.162 35 G HA2 -0.194 3.744 3.960 -0.036 0.000 0.260 35 G HA3 -0.194 3.744 3.960 -0.036 0.000 0.260 35 G C 0.174 175.092 174.900 0.030 0.000 0.976 35 G CA -0.215 44.898 45.100 0.022 0.000 0.655 35 G HN 0.567 nan 8.290 nan 0.000 0.533 36 Q N -0.153 119.676 119.800 0.048 0.000 2.306 36 Q HA 0.609 4.928 4.340 -0.036 0.000 0.241 36 Q C 0.586 176.633 176.000 0.079 0.000 0.948 36 Q CA 0.049 55.902 55.803 0.085 0.000 0.886 36 Q CB 1.977 30.820 28.738 0.174 0.000 1.227 36 Q HN 1.114 nan 8.270 nan 0.000 0.457 37 V N -1.963 117.994 119.914 0.071 0.000 2.735 37 V HA 0.598 4.697 4.120 -0.036 0.000 0.310 37 V C -0.319 175.789 176.094 0.024 0.000 1.061 37 V CA -1.088 61.235 62.300 0.037 0.000 0.913 37 V CB 1.935 33.771 31.823 0.021 0.000 1.005 37 V HN 0.401 nan 8.190 nan 0.000 0.428 38 V N 4.720 124.627 119.914 -0.013 0.000 2.408 38 V HA 0.502 4.601 4.120 -0.036 0.000 0.267 38 V C 0.281 176.351 176.094 -0.040 0.000 1.047 38 V CA 0.580 62.849 62.300 -0.052 0.000 0.937 38 V CB 0.627 32.397 31.823 -0.089 0.000 0.999 38 V HN 1.216 nan 8.190 nan 0.000 0.472 39 D N 2.512 122.891 120.400 -0.036 0.000 2.825 39 D HA 0.124 4.743 4.640 -0.036 0.000 0.294 39 D C 0.467 176.750 176.300 -0.029 0.000 1.651 39 D CA 0.104 54.087 54.000 -0.029 0.000 0.847 39 D CB -0.319 40.473 40.800 -0.014 0.000 1.389 39 D HN 0.523 nan 8.370 nan 0.000 0.426 43 T N 0.344 114.852 114.554 -0.076 0.000 2.993 43 T HA 0.947 5.276 4.350 -0.036 0.000 0.312 43 T C -0.080 174.531 174.700 -0.148 0.000 1.115 43 T CA -0.234 61.828 62.100 -0.062 0.000 1.027 43 T CB 1.956 70.803 68.868 -0.035 0.000 1.116 43 T HN 0.888 nan 8.240 nan 0.000 0.464 44 G N 0.425 109.141 108.800 -0.140 0.000 2.357 44 G HA2 0.601 4.540 3.960 -0.036 0.000 0.289 44 G HA3 0.601 4.540 3.960 -0.036 0.000 0.289 44 G C -0.361 174.337 174.900 -0.337 0.000 1.302 44 G CA 0.177 45.012 45.100 -0.442 0.000 0.936 44 G HN 1.627 nan 8.290 nan 0.000 0.513 45 G N -2.035 106.345 108.800 -0.701 0.000 2.315 45 G HA2 0.489 4.427 3.960 -0.036 0.000 0.296 45 G HA3 0.489 4.427 3.960 -0.036 0.000 0.296 45 G C -1.060 173.566 174.900 -0.457 0.000 1.289 45 G CA -0.204 44.642 45.100 -0.423 0.000 0.996 45 G HN 1.294 nan 8.290 nan 0.000 0.487 46 F N 1.193 121.193 119.950 0.084 0.000 2.375 46 F HA 0.617 5.124 4.527 -0.032 0.000 0.333 46 F C 0.683 176.593 175.800 0.183 0.000 1.104 46 F CA -0.348 57.763 58.000 0.185 0.000 1.149 46 F CB 1.803 40.920 39.000 0.196 0.000 1.190 46 F HN 0.474 nan 8.300 nan 0.000 0.533 47 N N 3.923 122.864 118.700 0.402 0.000 2.479 47 N HA 0.355 5.074 4.740 -0.036 0.000 0.261 47 N C -2.281 173.320 175.510 0.151 0.000 0.979 47 N CA -2.431 50.741 53.050 0.205 0.000 0.930 47 N CB 1.759 40.328 38.487 0.137 0.000 1.172 47 N HN 0.110 nan 8.380 nan 0.000 0.499 48 P HA 0.207 nan 4.420 nan 0.000 0.239 48 P C 0.478 177.816 177.300 0.063 0.000 1.188 48 P CA 0.554 63.682 63.100 0.047 0.000 0.794 48 P CB 0.208 31.913 31.700 0.008 0.000 0.937 49 G N 1.627 110.476 108.800 0.082 0.000 2.760 49 G HA2 -0.164 3.775 3.960 -0.036 0.000 0.246 49 G HA3 -0.164 3.775 3.960 -0.036 0.000 0.246 49 G C -1.829 172.997 174.900 -0.123 0.000 1.359 49 G CA -0.043 45.068 45.100 0.018 0.000 0.861 49 G HN 0.067 nan 8.290 nan 0.000 0.541 50 P HA 0.192 nan 4.420 nan 0.000 0.224 50 P C 0.846 177.807 177.300 -0.564 0.000 1.157 50 P CA 1.357 64.143 63.100 -0.524 0.000 0.799 50 P CB 0.033 31.136 31.700 -0.995 0.000 0.809 51 F N -0.476 119.418 119.950 -0.093 0.000 2.772 51 F HA 0.361 4.866 4.527 -0.036 0.000 0.316 51 F C 0.231 175.556 175.800 -0.791 0.000 1.114 51 F CA -0.862 56.984 58.000 -0.257 0.000 1.191 51 F CB 0.401 39.417 39.000 0.027 0.000 1.065 51 F HN -0.213 nan 8.300 nan 0.000 0.534 52 D N -0.642 119.301 120.400 -0.762 0.000 2.655 52 D HA 0.636 5.255 4.640 -0.036 0.000 0.229 52 D C -0.354 175.708 176.300 -0.397 0.000 1.229 52 D CA -0.330 53.302 54.000 -0.613 0.000 0.807 52 D CB 2.751 43.473 40.800 -0.130 0.000 1.514 52 D HN 0.157 nan 8.370 nan 0.000 0.444 53 G N -0.808 107.897 108.800 -0.158 0.000 2.387 53 G HA2 0.272 4.211 3.960 -0.036 0.000 0.294 53 G HA3 0.272 4.211 3.960 -0.036 0.000 0.294 53 G C 0.292 175.253 174.900 0.101 0.000 1.509 53 G CA -0.138 45.027 45.100 0.109 0.000 0.806 53 G HN 0.311 nan 8.290 nan 0.000 0.546 54 S N -1.209 114.547 115.700 0.095 0.000 2.522 54 S HA 0.196 4.645 4.470 -0.036 0.000 0.227 54 S C 0.699 175.371 174.600 0.120 0.000 0.986 54 S CA 0.748 58.992 58.200 0.072 0.000 0.929 54 S CB 0.005 63.234 63.200 0.048 0.000 0.769 54 S HN 0.606 nan 8.310 nan 0.000 0.529 55 Q N -0.675 119.240 119.800 0.191 0.000 2.421 55 Q HA 0.564 4.882 4.340 -0.036 0.000 0.280 55 Q C -2.108 174.016 176.000 0.207 0.000 1.085 55 Q CA -0.834 55.079 55.803 0.185 0.000 0.807 55 Q CB 2.183 31.035 28.738 0.191 0.000 1.405 55 Q HN 0.427 nan 8.270 nan 0.000 0.419 56 Y N 0.371 120.620 120.300 -0.085 0.000 2.373 56 Y HA 0.732 5.262 4.550 -0.033 0.000 0.336 56 Y C -1.657 173.974 175.900 -0.449 0.000 0.979 56 Y CA -0.537 57.330 58.100 -0.389 0.000 1.080 56 Y CB 1.611 39.734 38.460 -0.562 0.000 1.190 56 Y HN 0.743 nan 8.280 nan 0.000 0.446 57 A N 5.615 127.590 122.820 -1.408 0.000 2.435 57 A HA 0.856 5.155 4.320 -0.036 0.000 0.304 57 A C -2.461 174.296 177.584 -1.379 0.000 1.064 57 A CA -0.673 50.567 52.037 -1.328 0.000 0.727 57 A CB 1.758 19.933 19.000 -1.376 0.000 1.284 57 A HN 0.750 nan 8.150 nan 0.000 0.415 58 L N 0.650 121.163 121.223 -1.183 0.000 2.505 58 L HA 0.605 4.923 4.340 -0.036 0.000 0.259 58 L C -0.687 175.996 176.870 -0.313 0.000 0.952 58 L CA -0.244 54.204 54.840 -0.653 0.000 0.840 58 L CB 2.140 43.986 42.059 -0.355 0.000 1.358 58 L HN 0.808 nan 8.230 nan 0.000 0.409 59 K N 2.053 122.349 120.400 -0.174 0.000 2.156 59 K HA 0.616 4.915 4.320 -0.036 0.000 0.254 59 K C -0.413 176.053 176.600 -0.223 0.000 0.950 59 K CA -0.485 55.729 56.287 -0.122 0.000 0.849 59 K CB 1.854 34.265 32.500 -0.149 0.000 1.100 59 K HN 0.669 nan 8.250 nan 0.000 0.434 60 S N 0.518 115.849 115.700 -0.615 0.000 2.569 60 S HA -0.047 4.402 4.470 -0.036 0.000 0.274 60 S C 1.234 175.522 174.600 -0.520 0.000 1.353 60 S CA 0.399 57.961 58.200 -1.063 0.000 1.023 60 S CB 0.547 62.767 63.200 -1.634 0.000 0.876 60 S HN 0.759 nan 8.310 nan 0.000 0.540 61 T N 0.871 115.187 114.554 -0.396 0.000 3.057 61 T HA 0.278 4.606 4.350 -0.036 0.000 0.254 61 T C 1.423 175.972 174.700 -0.252 0.000 1.094 61 T CA 0.510 62.464 62.100 -0.244 0.000 1.088 61 T CB -0.139 68.642 68.868 -0.145 0.000 0.934 61 T HN 0.607 nan 8.240 nan 0.000 0.497 62 A N 1.136 123.754 122.820 -0.336 0.000 2.147 62 A HA 0.602 4.900 4.320 -0.036 0.000 0.211 62 A C 1.385 178.771 177.584 -0.329 0.000 1.160 62 A CA 0.484 52.355 52.037 -0.277 0.000 0.781 62 A CB -0.054 18.799 19.000 -0.245 0.000 0.842 62 A HN 0.786 nan 8.150 nan 0.000 0.475 63 S N -2.123 113.297 115.700 -0.467 0.000 2.703 63 S HA 0.367 4.815 4.470 -0.036 0.000 0.273 63 S C -1.080 173.221 174.600 -0.497 0.000 1.178 63 S CA -0.291 57.597 58.200 -0.519 0.000 0.838 63 S CB 0.316 62.979 63.200 -0.895 0.000 1.178 63 S HN -0.045 nan 8.310 nan 0.000 0.494 64 D N 1.162 121.311 120.400 -0.419 0.000 2.328 64 D HA 0.374 4.992 4.640 -0.036 0.000 0.221 64 D C 0.893 177.073 176.300 -0.200 0.000 1.072 64 D CA 0.458 54.317 54.000 -0.236 0.000 0.850 64 D CB 0.031 40.795 40.800 -0.059 0.000 0.922 64 D HN 0.808 nan 8.370 nan 0.000 0.516 65 A N 0.804 123.351 122.820 -0.456 0.000 2.565 65 A HA 0.429 4.728 4.320 -0.036 0.000 0.237 65 A C 0.431 178.046 177.584 0.051 0.000 1.053 65 A CA 0.455 52.368 52.037 -0.205 0.000 0.755 65 A CB 0.240 18.863 19.000 -0.628 0.000 0.980 65 A HN 0.211 nan 8.150 nan 0.000 0.506 66 A N 1.478 124.599 122.820 0.502 0.000 2.609 66 A HA 0.838 5.137 4.320 -0.036 0.000 0.291 66 A C -0.731 177.275 177.584 0.704 0.000 1.096 66 A CA -0.313 52.016 52.037 0.487 0.000 0.684 66 A CB 0.907 19.992 19.000 0.143 0.000 1.282 66 A HN 1.982 nan 8.150 nan 0.000 0.412 67 F N -0.832 119.324 119.950 0.344 0.000 2.613 67 F HA 0.915 5.421 4.527 -0.035 0.000 0.314 67 F C -1.257 174.543 175.800 0.000 0.000 1.075 67 F CA -1.321 56.753 58.000 0.123 0.000 0.945 67 F CB 1.372 40.400 39.000 0.047 0.000 1.310 67 F HN 0.388 nan 8.300 nan 0.000 0.467 68 I N 2.442 123.081 120.570 0.115 0.000 2.478 68 I HA 0.614 4.762 4.170 -0.036 0.000 0.287 68 I C -0.669 175.565 176.117 0.196 0.000 1.042 68 I CA -1.156 60.143 61.300 -0.001 0.000 1.067 68 I CB 1.874 39.861 38.000 -0.023 0.000 1.233 68 I HN 0.968 nan 8.210 nan 0.000 0.431 69 A N 4.529 127.493 122.820 0.241 0.000 2.290 69 A HA 0.827 5.126 4.320 -0.036 0.000 0.310 69 A C 0.156 177.825 177.584 0.142 0.000 1.202 69 A CA -0.379 51.791 52.037 0.222 0.000 0.837 69 A CB 0.826 19.997 19.000 0.285 0.000 1.139 69 A HN 0.847 nan 8.150 nan 0.000 0.509 70 G N 0.203 109.070 108.800 0.112 0.000 2.513 70 G HA2 0.718 4.657 3.960 -0.036 0.000 0.317 70 G HA3 0.718 4.657 3.960 -0.036 0.000 0.317 70 G C 0.068 175.011 174.900 0.072 0.000 1.277 70 G CA 0.066 45.219 45.100 0.089 0.000 0.955 70 G HN 1.751 nan 8.290 nan 0.000 0.484 71 G N 0.559 109.393 108.800 0.056 0.000 2.579 71 G HA2 0.343 4.281 3.960 -0.036 0.000 0.080 71 G HA3 0.343 4.281 3.960 -0.036 0.000 0.080 71 G C -1.773 173.123 174.900 -0.006 0.000 1.040 71 G CA 0.077 45.194 45.100 0.029 0.000 1.118 71 G HN 0.789 nan 8.290 nan 0.000 0.485 72 D N 0.770 121.132 120.400 -0.063 0.000 2.346 72 D HA 0.569 5.188 4.640 -0.036 0.000 0.255 72 D C -0.527 175.524 176.300 -0.416 0.000 1.276 72 D CA -0.183 53.712 54.000 -0.174 0.000 0.941 72 D CB 0.299 41.036 40.800 -0.106 0.000 1.199 72 D HN 0.396 nan 8.370 nan 0.000 0.537 73 L N 2.627 123.589 121.223 -0.435 0.000 2.334 73 L HA 0.623 4.941 4.340 -0.036 0.000 0.273 73 L C -0.407 176.024 176.870 -0.732 0.000 1.013 73 L CA -0.884 53.715 54.840 -0.402 0.000 0.816 73 L CB 1.968 44.081 42.059 0.091 0.000 1.278 73 L HN 0.341 nan 8.230 nan 0.000 0.431 74 H N 0.591 119.436 119.070 -0.375 0.000 2.865 74 H HA 0.407 4.942 4.556 -0.035 0.000 0.362 74 H C -1.701 173.533 175.328 -0.156 0.000 1.114 74 H CA -0.527 55.209 56.048 -0.520 0.000 1.208 74 H CB 2.404 31.448 29.762 -1.196 0.000 1.727 74 H HN 0.421 nan 8.280 nan 0.000 0.534 75 Y N 1.858 122.158 120.300 0.000 0.000 2.350 75 Y HA 0.200 4.730 4.550 -0.033 0.000 0.338 75 Y C 1.021 176.985 175.900 0.108 0.000 0.961 75 Y CA -0.877 57.323 58.100 0.167 0.000 1.100 75 Y CB 1.693 40.322 38.460 0.281 0.000 1.179 75 Y HN 0.829 nan 8.280 nan 0.000 0.454 76 T N 3.607 117.905 114.554 -0.426 0.000 3.055 76 T HA 0.005 4.334 4.350 -0.036 0.000 0.265 76 T C 1.352 175.600 174.700 -0.754 0.000 1.111 76 T CA 0.900 62.762 62.100 -0.397 0.000 1.118 76 T CB -0.099 68.610 68.868 -0.266 0.000 0.909 76 T HN 0.751 nan 8.240 nan 0.000 0.501 77 L N 0.196 120.555 121.223 -1.440 0.000 5.531 77 L HA -0.313 4.006 4.340 -0.036 0.000 0.053 77 L C 1.088 177.243 176.870 -1.191 0.000 2.831 77 L CA 2.358 56.460 54.840 -1.230 0.000 1.552 77 L CB -1.547 39.902 42.059 -1.015 0.000 2.889 77 L HN 0.294 nan 8.230 nan 0.000 0.964 78 F N 0.454 120.115 119.950 -0.482 0.000 2.789 78 F HA 0.266 4.772 4.527 -0.035 0.000 0.300 78 F C 1.581 177.200 175.800 -0.303 0.000 1.132 78 F CA 0.617 58.392 58.000 -0.375 0.000 1.404 78 F CB -0.454 38.439 39.000 -0.178 0.000 1.114 78 F HN 0.133 nan 8.300 nan 0.000 0.584 79 S N 1.110 116.702 115.700 -0.181 0.000 2.562 79 S HA 0.028 4.477 4.470 -0.036 0.000 0.281 79 S C 0.359 174.854 174.600 -0.175 0.000 1.333 79 S CA -0.602 57.514 58.200 -0.139 0.000 1.052 79 S CB 0.104 63.226 63.200 -0.129 0.000 0.884 79 S HN 0.130 nan 8.310 nan 0.000 0.506 80 N N 4.187 122.808 118.700 -0.131 0.000 2.483 80 N HA 0.166 4.885 4.740 -0.036 0.000 0.264 80 N C -2.308 173.094 175.510 -0.181 0.000 1.197 80 N CA -0.858 52.108 53.050 -0.140 0.000 0.927 80 N CB 0.090 38.512 38.487 -0.108 0.000 1.065 80 N HN 0.391 nan 8.380 nan 0.000 0.461 81 P HA 0.081 nan 4.420 nan 0.000 0.281 81 P C -0.202 176.971 177.300 -0.212 0.000 1.252 81 P CA -0.436 62.557 63.100 -0.179 0.000 0.778 81 P CB 0.581 32.171 31.700 -0.183 0.000 0.895 82 S N 2.382 117.958 115.700 -0.207 0.000 2.568 82 S HA 0.026 4.475 4.470 -0.036 0.000 0.282 82 S C 0.068 174.469 174.600 -0.332 0.000 1.338 82 S CA -0.070 57.910 58.200 -0.366 0.000 1.045 82 S CB -0.684 62.349 63.200 -0.279 0.000 0.873 82 S HN 0.617 nan 8.310 nan 0.000 0.516 83 H N -1.027 117.879 119.070 -0.273 0.000 2.692 83 H HA -0.117 4.418 4.556 -0.035 0.000 0.316 83 H C -0.449 174.912 175.328 0.056 0.000 1.176 83 H CA 0.952 56.916 56.048 -0.138 0.000 1.142 83 H CB -2.408 27.369 29.762 0.024 0.000 1.475 83 H HN 0.705 nan 8.280 nan 0.000 0.423 84 T N 1.269 115.828 114.554 0.008 0.000 2.779 84 T HA 0.439 4.768 4.350 -0.036 0.000 0.280 84 T C 0.081 175.099 174.700 0.530 0.000 0.987 84 T CA -0.791 61.422 62.100 0.188 0.000 0.966 84 T CB 1.511 70.385 68.868 0.010 0.000 0.933 84 T HN 0.208 nan 8.240 nan 0.000 0.442 85 L N 6.727 128.403 121.223 0.754 0.000 2.257 85 L HA 0.661 4.979 4.340 -0.036 0.000 0.290 85 L C -0.748 176.428 176.870 0.510 0.000 1.044 85 L CA -0.241 54.934 54.840 0.559 0.000 0.810 85 L CB 0.025 42.268 42.059 0.307 0.000 1.193 85 L HN 0.704 nan 8.230 nan 0.000 0.425 86 W N 4.674 126.122 121.300 0.247 0.000 3.060 86 W HA 0.885 5.524 4.660 -0.035 0.000 0.346 86 W C -0.124 176.516 176.519 0.201 0.000 1.194 86 W CA -0.576 56.884 57.345 0.191 0.000 1.105 86 W CB 0.464 30.011 29.460 0.145 0.000 1.487 86 W HN 0.913 nan 8.180 nan 0.000 0.592 87 G N 1.232 110.224 108.800 0.320 0.000 2.337 87 G HA2 -0.070 3.869 3.960 -0.036 0.000 0.197 87 G HA3 -0.070 3.869 3.960 -0.036 0.000 0.197 87 G C -1.583 173.381 174.900 0.106 0.000 1.238 87 G CA -0.999 44.144 45.100 0.072 0.000 1.119 87 G HN 0.556 nan 8.290 nan 0.000 0.514 88 K N 0.044 120.456 120.400 0.020 0.000 2.213 88 K HA 0.588 4.887 4.320 -0.036 0.000 0.270 88 K C -0.990 175.629 176.600 0.033 0.000 1.002 88 K CA -0.646 55.669 56.287 0.046 0.000 0.868 88 K CB 2.034 34.556 32.500 0.037 0.000 1.093 88 K HN 0.424 nan 8.250 nan 0.000 0.454 89 L N 4.027 125.282 121.223 0.054 0.000 2.295 89 L HA 0.243 4.562 4.340 -0.036 0.000 0.281 89 L C 0.051 176.953 176.870 0.053 0.000 1.018 89 L CA 0.205 55.078 54.840 0.054 0.000 0.841 89 L CB 0.891 42.983 42.059 0.056 0.000 1.218 89 L HN 0.604 nan 8.230 nan 0.000 0.424 90 D N 1.451 121.883 120.400 0.054 0.000 2.338 90 D HA 0.118 4.737 4.640 -0.036 0.000 0.208 90 D C 0.082 176.424 176.300 0.069 0.000 0.997 90 D CA 0.840 54.873 54.000 0.056 0.000 0.880 90 D CB 0.576 41.405 40.800 0.048 0.000 0.980 90 D HN 0.555 nan 8.370 nan 0.000 0.509 91 S N -0.146 115.600 115.700 0.077 0.000 2.550 91 S HA 0.585 5.033 4.470 -0.036 0.000 0.270 91 S C -1.259 173.405 174.600 0.108 0.000 1.145 91 S CA -0.936 57.322 58.200 0.096 0.000 0.852 91 S CB 2.238 65.486 63.200 0.079 0.000 1.119 91 S HN -0.082 nan 8.310 nan 0.000 0.465 92 I N 1.617 122.273 120.570 0.142 0.000 2.478 92 I HA 0.623 4.771 4.170 -0.036 0.000 0.287 92 I C -0.090 176.119 176.117 0.155 0.000 1.042 92 I CA -0.616 60.769 61.300 0.142 0.000 1.067 92 I CB 1.262 39.314 38.000 0.086 0.000 1.233 92 I HN 1.034 nan 8.210 nan 0.000 0.431 93 A N 7.938 130.818 122.820 0.100 0.000 2.304 93 A HA 0.884 5.182 4.320 -0.036 0.000 0.323 93 A C -0.769 176.829 177.584 0.022 0.000 1.195 93 A CA -0.466 51.592 52.037 0.035 0.000 0.826 93 A CB 1.098 20.111 19.000 0.022 0.000 1.184 93 A HN 0.676 nan 8.150 nan 0.000 0.496 94 L N 2.193 123.380 121.223 -0.060 0.000 2.362 94 L HA 0.855 5.174 4.340 -0.036 0.000 0.271 94 L C 0.684 177.588 176.870 0.057 0.000 1.002 94 L CA -0.294 54.453 54.840 -0.155 0.000 0.818 94 L CB 2.240 43.980 42.059 -0.532 0.000 1.298 94 L HN 0.998 nan 8.230 nan 0.000 0.420 95 G N 1.029 110.014 108.800 0.310 0.000 2.435 95 G HA2 0.136 4.075 3.960 -0.036 0.000 0.228 95 G HA3 0.136 4.075 3.960 -0.036 0.000 0.228 95 G C -2.299 172.883 174.900 0.470 0.000 1.198 95 G CA -0.307 45.011 45.100 0.363 0.000 0.948 95 G HN 0.460 nan 8.290 nan 0.000 0.487 96 D N 0.555 121.136 120.400 0.302 0.000 2.757 96 D HA 0.546 5.165 4.640 -0.036 0.000 0.249 96 D C -0.566 175.827 176.300 0.155 0.000 1.168 96 D CA 0.508 54.668 54.000 0.266 0.000 0.870 96 D CB 1.414 42.373 40.800 0.265 0.000 1.411 96 D HN 0.765 nan 8.370 nan 0.000 0.525 97 T N 1.881 116.498 114.554 0.105 0.000 0.561 97 T HA -0.157 4.172 4.350 -0.036 0.000 0.771 97 T C -0.001 174.723 174.700 0.039 0.000 0.992 97 T CA 0.032 62.159 62.100 0.045 0.000 4.065 97 T CB -0.754 68.137 68.868 0.039 0.000 2.296 97 T HN 0.380 nan 8.240 nan 0.000 0.396 98 L N 2.586 123.814 121.223 0.009 0.000 2.350 98 L HA 0.709 5.027 4.340 -0.036 0.000 0.275 98 L C 0.990 177.883 176.870 0.039 0.000 1.099 98 L CA -0.283 54.565 54.840 0.013 0.000 0.808 98 L CB 1.724 43.759 42.059 -0.040 0.000 1.149 98 L HN 0.796 nan 8.230 nan 0.000 0.442 99 T N 0.962 115.555 114.554 0.066 0.000 2.887 99 T HA 0.745 5.074 4.350 -0.036 0.000 0.292 99 T C 0.000 174.735 174.700 0.057 0.000 1.087 99 T CA 0.462 62.591 62.100 0.047 0.000 1.009 99 T CB 1.631 70.511 68.868 0.020 0.000 1.203 99 T HN 1.002 nan 8.240 nan 0.000 0.518 100 G N 0.380 109.167 108.800 -0.021 0.000 2.593 100 G HA2 0.375 4.314 3.960 -0.036 0.000 0.237 100 G HA3 0.375 4.314 3.960 -0.036 0.000 0.237 100 G C 0.302 175.007 174.900 -0.324 0.000 1.312 100 G CA -0.034 44.991 45.100 -0.126 0.000 0.896 100 G HN 2.217 nan 8.290 nan 0.000 0.574 107 Y N 0.098 120.368 120.300 -0.050 0.000 2.379 107 Y HA 0.542 5.068 4.550 -0.039 0.000 0.337 107 Y C 1.006 176.875 175.900 -0.050 0.000 1.238 107 Y CA 1.238 59.297 58.100 -0.067 0.000 1.405 107 Y CB 1.514 39.910 38.460 -0.106 0.000 1.310 107 Y HN 0.872 nan 8.280 nan 0.000 0.569 108 A N 2.188 125.091 122.820 0.138 0.000 2.593 108 A HA 0.770 5.069 4.320 -0.036 0.000 0.290 108 A C -1.824 175.796 177.584 0.059 0.000 1.126 108 A CA -0.905 51.173 52.037 0.068 0.000 0.695 108 A CB 1.130 20.148 19.000 0.031 0.000 1.290 108 A HN 0.660 nan 8.150 nan 0.000 0.414 109 L N 0.841 122.089 121.223 0.043 0.000 2.295 109 L HA 0.309 4.627 4.340 -0.036 0.000 0.285 109 L C 1.058 177.952 176.870 0.040 0.000 1.035 109 L CA -0.356 54.514 54.840 0.050 0.000 0.806 109 L CB 1.607 43.704 42.059 0.064 0.000 1.214 109 L HN 1.082 nan 8.230 nan 0.000 0.426 110 D N 0.925 121.351 120.400 0.044 0.000 2.104 110 D HA -0.183 4.436 4.640 -0.036 0.000 0.194 110 D C 0.755 177.076 176.300 0.035 0.000 0.994 110 D CA 1.219 55.239 54.000 0.034 0.000 0.830 110 D CB 0.367 41.189 40.800 0.037 0.000 0.959 110 D HN 0.343 nan 8.370 nan 0.000 0.452 111 S N -0.337 115.398 115.700 0.058 0.000 2.622 111 S HA 0.197 4.645 4.470 -0.036 0.000 0.283 111 S C -1.037 173.606 174.600 0.072 0.000 1.197 111 S CA -0.788 57.447 58.200 0.059 0.000 1.146 111 S CB 0.824 64.072 63.200 0.079 0.000 1.007 111 S HN 0.289 nan 8.310 nan 0.000 0.478 112 Q N 3.503 123.321 119.800 0.031 0.000 2.294 112 Q HA 0.280 4.599 4.340 -0.036 0.000 0.257 112 Q C 0.495 176.484 176.000 -0.018 0.000 0.955 112 Q CA -0.053 55.757 55.803 0.012 0.000 0.936 112 Q CB 0.706 29.430 28.738 -0.023 0.000 1.188 112 Q HN 0.768 nan 8.270 nan 0.000 0.420 113 E N 2.266 122.455 120.200 -0.019 0.000 2.110 113 E HA 0.104 4.432 4.350 -0.036 0.000 0.193 113 E C -0.425 175.953 176.600 -0.371 0.000 0.950 113 E CA 0.393 56.742 56.400 -0.085 0.000 0.840 113 E CB 0.886 30.600 29.700 0.022 0.000 0.809 113 E HN 0.372 nan 8.360 nan 0.000 0.465 114 V N 0.287 119.935 119.914 -0.442 0.000 2.932 114 V HA 0.345 4.444 4.120 -0.036 0.000 0.307 114 V C -1.012 174.787 176.094 -0.491 0.000 1.147 114 V CA -0.886 61.041 62.300 -0.622 0.000 0.951 114 V CB 2.045 33.279 31.823 -0.983 0.000 1.031 114 V HN 0.015 nan 8.190 nan 0.000 0.426 115 S N 3.031 118.405 115.700 -0.542 0.000 2.538 115 S HA 0.842 5.291 4.470 -0.036 0.000 0.288 115 S C -1.550 172.731 174.600 -0.533 0.000 1.108 115 S CA -0.349 57.620 58.200 -0.385 0.000 0.971 115 S CB 0.936 64.035 63.200 -0.168 0.000 1.041 115 S HN 0.417 nan 8.310 nan 0.000 0.483 116 F N 2.766 122.725 119.950 0.014 0.000 2.402 116 F HA 0.566 5.071 4.527 -0.037 0.000 0.355 116 F C 0.692 176.510 175.800 0.029 0.000 1.123 116 F CA -0.457 57.564 58.000 0.035 0.000 1.021 116 F CB 1.888 40.900 39.000 0.020 0.000 1.160 116 F HN 0.412 nan 8.300 nan 0.000 0.451 117 S N 1.349 117.148 115.700 0.165 0.000 2.715 117 S HA 0.387 4.836 4.470 -0.036 0.000 0.307 117 S C -0.075 174.587 174.600 0.105 0.000 1.119 117 S CA -1.073 57.194 58.200 0.110 0.000 0.937 117 S CB 1.310 64.549 63.200 0.064 0.000 1.150 117 S HN 0.686 nan 8.310 nan 0.000 0.521 118 N N 0.435 119.181 118.700 0.077 0.000 2.725 118 N HA -0.133 4.586 4.740 -0.036 0.000 0.251 118 N C 0.380 175.932 175.510 0.070 0.000 1.031 118 N CA 0.221 53.311 53.050 0.067 0.000 0.720 118 N CB -1.099 37.426 38.487 0.064 0.000 0.930 118 N HN 0.508 nan 8.380 nan 0.000 0.543 119 L N -0.685 120.581 121.223 0.072 0.000 2.217 119 L HA -0.034 4.285 4.340 -0.036 0.000 0.211 119 L C 1.886 178.784 176.870 0.048 0.000 1.107 119 L CA 1.172 56.048 54.840 0.061 0.000 0.783 119 L CB -0.273 41.820 42.059 0.057 0.000 0.919 119 L HN 0.478 nan 8.230 nan 0.000 0.442 120 G N 0.900 109.729 108.800 0.049 0.000 2.203 120 G HA2 -0.296 3.642 3.960 -0.036 0.000 0.263 120 G HA3 -0.296 3.642 3.960 -0.036 0.000 0.263 120 G C 0.157 175.085 174.900 0.047 0.000 1.012 120 G CA 0.035 45.163 45.100 0.046 0.000 0.749 120 G HN 0.243 nan 8.290 nan 0.000 0.512 121 L N 0.256 121.508 121.223 0.049 0.000 2.350 121 L HA 0.615 4.934 4.340 -0.036 0.000 0.275 121 L C -0.038 176.874 176.870 0.070 0.000 1.099 121 L CA -0.535 54.337 54.840 0.054 0.000 0.808 121 L CB 1.329 43.417 42.059 0.048 0.000 1.149 121 L HN 0.139 nan 8.230 nan 0.000 0.442 122 D N 1.427 121.877 120.400 0.083 0.000 2.613 122 D HA 0.251 4.870 4.640 -0.036 0.000 0.230 122 D C -1.509 174.872 176.300 0.135 0.000 1.365 122 D CA -0.235 53.832 54.000 0.112 0.000 0.976 122 D CB 1.829 42.690 40.800 0.101 0.000 1.415 122 D HN 0.326 nan 8.370 nan 0.000 0.589 123 S N 4.439 120.253 115.700 0.191 0.000 2.449 123 S HA 0.629 5.077 4.470 -0.036 0.000 0.310 123 S C -2.401 172.372 174.600 0.289 0.000 1.096 123 S CA -0.998 57.322 58.200 0.201 0.000 1.095 123 S CB 2.106 65.431 63.200 0.208 0.000 1.007 123 S HN 0.382 nan 8.310 nan 0.000 0.474 124 P HA 0.304 nan 4.420 nan 0.000 0.278 124 P C 0.892 178.077 177.300 -0.191 0.000 1.258 124 P CA -0.684 62.453 63.100 0.062 0.000 0.811 124 P CB 0.961 32.648 31.700 -0.021 0.000 1.063 125 I N 1.258 121.366 120.570 -0.770 0.000 2.361 125 I HA -0.272 3.876 4.170 -0.036 0.000 0.251 125 I C 2.051 177.843 176.117 -0.542 0.000 1.133 125 I CA 1.607 62.202 61.300 -1.174 0.000 1.413 125 I CB -0.354 36.576 38.000 -1.783 0.000 1.073 125 I HN 0.369 nan 8.210 nan 0.000 0.424 126 A N -0.152 122.449 122.820 -0.365 0.000 2.024 126 A HA -0.263 4.036 4.320 -0.036 0.000 0.220 126 A C 2.130 179.614 177.584 -0.167 0.000 1.164 126 A CA 1.544 53.444 52.037 -0.229 0.000 0.643 126 A CB -0.545 18.357 19.000 -0.164 0.000 0.806 126 A HN 0.630 nan 8.150 nan 0.000 0.451 127 Q N -1.018 118.699 119.800 -0.138 0.000 2.436 127 Q HA 0.227 4.545 4.340 -0.036 0.000 0.209 127 Q C 1.454 177.389 176.000 -0.108 0.000 0.965 127 Q CA 0.200 55.951 55.803 -0.088 0.000 0.910 127 Q CB -0.268 28.449 28.738 -0.035 0.000 0.980 127 Q HN 0.795 nan 8.270 nan 0.000 0.491 128 G N 1.588 110.296 108.800 -0.154 0.000 2.594 128 G HA2 -0.405 3.533 3.960 -0.036 0.000 0.297 128 G HA3 -0.405 3.533 3.960 -0.036 0.000 0.297 128 G C 0.250 175.020 174.900 -0.216 0.000 1.273 128 G CA 0.374 45.365 45.100 -0.181 0.000 0.974 128 G HN 0.399 nan 8.290 nan 0.000 0.552 129 R N 0.781 121.075 120.500 -0.343 0.000 2.339 129 R HA 0.044 4.362 4.340 -0.036 0.000 0.199 129 R C 1.341 177.496 176.300 -0.242 0.000 1.018 129 R CA 0.989 56.708 56.100 -0.635 0.000 1.036 129 R CB -0.083 29.829 30.300 -0.647 0.000 0.899 129 R HN 0.489 nan 8.270 nan 0.000 0.473 130 D N 0.505 120.835 120.400 -0.118 0.000 2.355 130 D HA -0.006 4.612 4.640 -0.036 0.000 0.218 130 D C 0.974 177.284 176.300 0.017 0.000 1.004 130 D CA 0.408 54.390 54.000 -0.030 0.000 0.880 130 D CB -0.000 40.779 40.800 -0.034 0.000 0.911 130 D HN 0.199 nan 8.370 nan 0.000 0.528 131 G N 0.541 109.360 108.800 0.032 0.000 2.484 131 G HA2 0.041 3.980 3.960 -0.036 0.000 0.235 131 G HA3 0.041 3.980 3.960 -0.036 0.000 0.235 131 G C 1.126 176.099 174.900 0.122 0.000 1.282 131 G CA -0.146 45.006 45.100 0.087 0.000 0.857 131 G HN -0.055 nan 8.290 nan 0.000 0.571 132 T N 1.771 116.383 114.554 0.096 0.000 2.788 132 T HA -0.160 4.168 4.350 -0.036 0.000 0.268 132 T C 2.672 177.429 174.700 0.094 0.000 1.044 132 T CA 1.253 63.401 62.100 0.080 0.000 1.139 132 T CB -0.134 68.765 68.868 0.053 0.000 0.867 132 T HN 0.217 nan 8.240 nan 0.000 0.454 133 V N 0.962 120.951 119.914 0.124 0.000 2.287 133 V HA -0.238 3.861 4.120 -0.036 0.000 0.248 133 V C 2.247 178.421 176.094 0.135 0.000 1.053 133 V CA 2.210 64.583 62.300 0.122 0.000 1.027 133 V CB -0.685 31.231 31.823 0.156 0.000 0.646 133 V HN 0.587 nan 8.190 nan 0.000 0.447 134 H N 0.484 119.620 119.070 0.109 0.000 2.319 134 H HA -0.177 4.359 4.556 -0.034 0.000 0.299 134 H C 2.325 177.714 175.328 0.102 0.000 1.092 134 H CA 2.207 58.322 56.048 0.111 0.000 1.302 134 H CB -0.030 29.792 29.762 0.099 0.000 1.373 134 H HN 0.329 nan 8.280 nan 0.000 0.497 135 K N -0.472 120.046 120.400 0.197 0.000 2.057 135 K HA -0.108 4.191 4.320 -0.036 0.000 0.207 135 K C 2.248 178.860 176.600 0.021 0.000 1.049 135 K CA 1.339 57.708 56.287 0.138 0.000 0.931 135 K CB -0.041 32.532 32.500 0.121 0.000 0.714 135 K HN 0.131 nan 8.250 nan 0.000 0.440 136 V N 0.718 120.622 119.914 -0.016 0.000 2.270 136 V HA -0.215 3.884 4.120 -0.036 0.000 0.245 136 V C 2.209 178.199 176.094 -0.173 0.000 1.043 136 V CA 1.549 63.793 62.300 -0.093 0.000 1.014 136 V CB -0.223 31.552 31.823 -0.080 0.000 0.645 136 V HN 0.083 nan 8.190 nan 0.000 0.447 137 V N -1.245 118.584 119.914 -0.143 0.000 2.379 137 V HA -0.223 3.875 4.120 -0.036 0.000 0.245 137 V C 2.207 178.180 176.094 -0.200 0.000 1.044 137 V CA 1.991 64.173 62.300 -0.197 0.000 1.036 137 V CB -0.781 30.994 31.823 -0.079 0.000 0.664 137 V HN 0.618 nan 8.190 nan 0.000 0.453 138 Y N 2.167 122.272 120.300 -0.326 0.000 2.165 138 Y HA -0.158 4.372 4.550 -0.033 0.000 0.286 138 Y C 2.321 178.102 175.900 -0.199 0.000 1.155 138 Y CA 1.587 59.507 58.100 -0.300 0.000 1.164 138 Y CB -0.864 37.319 38.460 -0.461 0.000 0.978 138 Y HN 0.197 nan 8.280 nan 0.000 0.513 139 G N 0.163 108.833 108.800 -0.216 0.000 2.446 139 G HA2 -0.250 3.688 3.960 -0.036 0.000 0.217 139 G HA3 -0.250 3.688 3.960 -0.036 0.000 0.217 139 G C 1.662 176.348 174.900 -0.357 0.000 1.168 139 G CA 1.219 46.158 45.100 -0.269 0.000 0.771 139 G HN 0.459 nan 8.290 nan 0.000 0.551 140 L N -0.009 120.956 121.223 -0.430 0.000 2.275 140 L HA 0.034 4.353 4.340 -0.036 0.000 0.215 140 L C 2.943 179.555 176.870 -0.430 0.000 1.119 140 L CA 0.462 54.958 54.840 -0.573 0.000 0.790 140 L CB -0.294 41.064 42.059 -1.168 0.000 0.919 140 L HN 0.239 nan 8.230 nan 0.000 0.443 141 M N -0.673 118.793 119.600 -0.222 0.000 2.358 141 M HA -0.133 4.326 4.480 -0.036 0.000 0.264 141 M C 1.807 178.071 176.300 -0.060 0.000 1.064 141 M CA 1.685 57.028 55.300 0.073 0.000 1.093 141 M CB -0.266 32.349 32.600 0.026 0.000 1.401 141 M HN 0.332 nan 8.290 nan 0.000 0.440 142 S N -1.484 114.034 115.700 -0.303 0.000 2.602 142 S HA 0.448 4.897 4.470 -0.036 0.000 0.240 142 S C 1.167 175.473 174.600 -0.489 0.000 0.992 142 S CA 0.054 58.126 58.200 -0.213 0.000 0.971 142 S CB 0.393 63.482 63.200 -0.185 0.000 0.855 142 S HN 0.628 nan 8.310 nan 0.000 0.481 143 G N 1.452 109.582 108.800 -1.117 0.000 2.143 143 G HA2 -0.230 3.709 3.960 -0.036 0.000 0.249 143 G HA3 -0.230 3.709 3.960 -0.036 0.000 0.249 143 G C -0.326 174.371 174.900 -0.339 0.000 0.981 143 G CA 0.082 44.493 45.100 -1.148 0.000 0.665 143 G HN 0.614 nan 8.290 nan 0.000 0.528 144 D N 1.081 121.323 120.400 -0.264 0.000 2.411 144 D HA 0.485 5.104 4.640 -0.036 0.000 0.225 144 D C 1.554 177.788 176.300 -0.109 0.000 1.156 144 D CA 0.297 54.213 54.000 -0.139 0.000 0.874 144 D CB 0.595 41.310 40.800 -0.142 0.000 1.034 144 D HN 0.289 nan 8.370 nan 0.000 0.502 145 S N 1.281 116.959 115.700 -0.035 0.000 2.634 145 S HA -0.047 4.401 4.470 -0.036 0.000 0.221 145 S C 1.736 176.285 174.600 -0.084 0.000 0.952 145 S CA 0.208 58.370 58.200 -0.065 0.000 0.930 145 S CB -0.112 63.090 63.200 0.004 0.000 0.780 145 S HN 0.348 nan 8.310 nan 0.000 0.498 146 S N 2.584 118.245 115.700 -0.065 0.000 2.356 146 S HA -0.037 4.411 4.470 -0.036 0.000 0.223 146 S C 2.097 176.655 174.600 -0.070 0.000 1.032 146 S CA 0.818 58.984 58.200 -0.056 0.000 1.005 146 S CB -1.012 62.167 63.200 -0.036 0.000 0.867 146 S HN 0.737 nan 8.310 nan 0.000 0.449 147 A N 2.090 124.866 122.820 -0.074 0.000 1.877 147 A HA 0.075 4.374 4.320 -0.036 0.000 0.216 147 A C 2.266 179.789 177.584 -0.103 0.000 1.186 147 A CA 1.584 53.581 52.037 -0.068 0.000 0.620 147 A CB -1.024 17.947 19.000 -0.049 0.000 0.822 147 A HN 0.545 nan 8.150 nan 0.000 0.443 148 L N 0.012 121.145 121.223 -0.149 0.000 2.013 148 L HA -0.262 4.057 4.340 -0.036 0.000 0.212 148 L C 2.532 179.262 176.870 -0.233 0.000 1.073 148 L CA 2.861 57.574 54.840 -0.211 0.000 0.753 148 L CB -0.860 41.032 42.059 -0.278 0.000 0.890 148 L HN 0.625 nan 8.230 nan 0.000 0.432 149 Q N -0.965 118.719 119.800 -0.193 0.000 2.096 149 Q HA -0.166 4.152 4.340 -0.036 0.000 0.204 149 Q C 2.057 177.978 176.000 -0.132 0.000 0.982 149 Q CA 1.788 57.488 55.803 -0.173 0.000 0.850 149 Q CB -0.536 28.140 28.738 -0.104 0.000 0.901 149 Q HN 0.646 nan 8.270 nan 0.000 0.422 150 G N 0.081 108.823 108.800 -0.097 0.000 2.422 150 G HA2 -0.245 3.693 3.960 -0.036 0.000 0.218 150 G HA3 -0.245 3.693 3.960 -0.036 0.000 0.218 150 G C 1.349 176.206 174.900 -0.071 0.000 1.146 150 G CA 0.514 45.572 45.100 -0.069 0.000 0.769 150 G HN 0.276 nan 8.290 nan 0.000 0.547 151 Q N 0.185 119.932 119.800 -0.088 0.000 2.123 151 Q HA 0.076 4.395 4.340 -0.036 0.000 0.199 151 Q C 2.714 178.661 176.000 -0.089 0.000 0.966 151 Q CA 0.607 56.365 55.803 -0.075 0.000 0.845 151 Q CB -0.270 28.424 28.738 -0.073 0.000 0.907 151 Q HN 0.579 nan 8.270 nan 0.000 0.439 152 I N 0.915 121.394 120.570 -0.152 0.000 2.226 152 I HA -0.274 3.874 4.170 -0.036 0.000 0.245 152 I C 2.039 178.107 176.117 -0.081 0.000 1.100 152 I CA 1.404 62.612 61.300 -0.152 0.000 1.374 152 I CB -0.265 37.547 38.000 -0.313 0.000 1.057 152 I HN 0.145 nan 8.210 nan 0.000 0.413 153 D N 0.929 121.280 120.400 -0.082 0.000 2.104 153 D HA -0.190 4.428 4.640 -0.036 0.000 0.194 153 D C 2.195 178.474 176.300 -0.034 0.000 0.994 153 D CA 1.627 55.594 54.000 -0.054 0.000 0.830 153 D CB 0.047 40.816 40.800 -0.052 0.000 0.959 153 D HN 0.302 nan 8.370 nan 0.000 0.452 154 A N -0.008 122.793 122.820 -0.032 0.000 1.877 154 A HA -0.121 4.177 4.320 -0.036 0.000 0.216 154 A C 2.395 179.973 177.584 -0.009 0.000 1.186 154 A CA 1.220 53.246 52.037 -0.018 0.000 0.620 154 A CB -0.925 18.066 19.000 -0.016 0.000 0.822 154 A HN 0.364 nan 8.150 nan 0.000 0.443 155 L N -0.695 120.524 121.223 -0.007 0.000 2.083 155 L HA -0.168 4.151 4.340 -0.036 0.000 0.209 155 L C 2.534 179.412 176.870 0.014 0.000 1.083 155 L CA 0.883 55.728 54.840 0.009 0.000 0.752 155 L CB -0.441 41.630 42.059 0.020 0.000 0.899 155 L HN 0.379 nan 8.230 nan 0.000 0.433 156 L N -0.530 120.696 121.223 0.006 0.000 2.056 156 L HA -0.198 4.121 4.340 -0.036 0.000 0.207 156 L C 2.523 179.393 176.870 0.000 0.000 1.078 156 L CA 1.330 56.173 54.840 0.005 0.000 0.749 156 L CB -0.394 41.660 42.059 -0.009 0.000 0.901 156 L HN 0.180 nan 8.230 nan 0.000 0.433 157 K N -0.001 120.396 120.400 -0.005 0.000 2.280 157 K HA -0.096 4.202 4.320 -0.036 0.000 0.202 157 K C 2.061 178.662 176.600 0.001 0.000 1.047 157 K CA 1.057 57.341 56.287 -0.005 0.000 0.942 157 K CB -0.133 32.362 32.500 -0.009 0.000 0.739 157 K HN 0.278 nan 8.250 nan 0.000 0.457 158 A N 0.684 123.508 122.820 0.005 0.000 2.066 158 A HA -0.047 4.251 4.320 -0.036 0.000 0.218 158 A C 2.193 179.785 177.584 0.013 0.000 1.157 158 A CA 0.844 52.886 52.037 0.010 0.000 0.670 158 A CB -0.170 18.838 19.000 0.013 0.000 0.804 158 A HN 0.041 nan 8.150 nan 0.000 0.453 159 V N -0.140 119.782 119.914 0.014 0.000 2.302 159 V HA -0.005 4.094 4.120 -0.036 0.000 0.243 159 V C 0.752 176.852 176.094 0.011 0.000 1.036 159 V CA 1.731 64.040 62.300 0.016 0.000 1.020 159 V CB -0.233 31.602 31.823 0.020 0.000 0.657 159 V HN 0.668 nan 8.190 nan 0.000 0.453 160 D N -2.001 118.403 120.400 0.006 0.000 2.886 160 D HA 0.186 4.805 4.640 -0.036 0.000 0.216 160 D C -2.541 173.758 176.300 -0.002 0.000 1.256 160 D CA -1.163 52.839 54.000 0.003 0.000 0.844 160 D CB 2.514 43.315 40.800 0.002 0.000 1.669 160 D HN -0.090 nan 8.370 nan 0.000 0.513 161 P HA -0.098 nan 4.420 nan 0.000 0.221 161 P C 1.254 178.549 177.300 -0.008 0.000 1.145 161 P CA 0.934 64.031 63.100 -0.005 0.000 0.795 161 P CB 0.119 31.817 31.700 -0.004 0.000 0.775 162 S N -1.888 113.807 115.700 -0.008 0.000 2.561 162 S HA 0.030 4.479 4.470 -0.036 0.000 0.225 162 S C 0.747 175.337 174.600 -0.017 0.000 0.977 162 S CA 0.127 58.320 58.200 -0.011 0.000 0.926 162 S CB -0.984 62.211 63.200 -0.009 0.000 0.769 162 S HN 0.030 nan 8.310 nan 0.000 0.533 163 L N 2.313 123.525 121.223 -0.017 0.000 2.379 163 L HA 0.676 4.995 4.340 -0.036 0.000 0.269 163 L C 0.363 177.215 176.870 -0.030 0.000 1.084 163 L CA -0.410 54.415 54.840 -0.026 0.000 0.802 163 L CB 1.547 43.593 42.059 -0.021 0.000 1.175 163 L HN 0.432 nan 8.230 nan 0.000 0.448 164 S N 0.391 116.065 115.700 -0.043 0.000 2.655 164 S HA 0.330 4.779 4.470 -0.036 0.000 0.266 164 S C 0.370 174.929 174.600 -0.067 0.000 1.149 164 S CA -0.811 57.361 58.200 -0.046 0.000 0.818 164 S CB 0.657 63.834 63.200 -0.038 0.000 1.130 164 S HN 0.624 nan 8.310 nan 0.000 0.476 165 I N -0.807 119.724 120.570 -0.064 0.000 3.083 165 I HA 0.117 4.266 4.170 -0.036 0.000 0.273 165 I C 0.947 177.020 176.117 -0.073 0.000 1.297 165 I CA 0.706 61.961 61.300 -0.075 0.000 1.452 165 I CB -0.725 37.238 38.000 -0.061 0.000 1.078 165 I HN 0.424 nan 8.210 nan 0.000 0.484 166 N N 1.152 119.816 118.700 -0.061 0.000 2.280 166 N HA 0.113 4.832 4.740 -0.036 0.000 0.192 166 N C 0.226 175.695 175.510 -0.068 0.000 1.109 166 N CA 0.113 53.132 53.050 -0.052 0.000 0.855 166 N CB 0.383 38.849 38.487 -0.035 0.000 0.974 166 N HN 0.287 nan 8.380 nan 0.000 0.482 167 S N 0.751 116.394 115.700 -0.095 0.000 2.576 167 S HA 0.132 4.580 4.470 -0.036 0.000 0.276 167 S C 0.986 175.482 174.600 -0.173 0.000 1.339 167 S CA -0.430 57.703 58.200 -0.110 0.000 1.039 167 S CB 1.033 64.165 63.200 -0.113 0.000 0.902 167 S HN 0.368 nan 8.310 nan 0.000 0.516 168 T N 0.008 114.485 114.554 -0.129 0.000 2.849 168 T HA 0.352 4.680 4.350 -0.036 0.000 0.284 168 T C 0.866 175.413 174.700 -0.255 0.000 1.004 168 T CA -0.473 61.544 62.100 -0.139 0.000 1.021 168 T CB 0.054 68.919 68.868 -0.006 0.000 1.013 168 T HN 0.340 nan 8.240 nan 0.000 0.527 169 F N 0.516 120.332 119.950 -0.223 0.000 2.171 169 F HA -0.009 4.497 4.527 -0.035 0.000 0.300 169 F C 2.337 177.862 175.800 -0.458 0.000 1.090 169 F CA 1.298 58.953 58.000 -0.576 0.000 1.293 169 F CB -0.553 37.677 39.000 -1.283 0.000 1.013 169 F HN 0.539 nan 8.300 nan 0.000 0.486 170 D N -0.125 120.230 120.400 -0.075 0.000 2.117 170 D HA -0.172 4.447 4.640 -0.036 0.000 0.197 170 D C 2.195 178.509 176.300 0.023 0.000 0.987 170 D CA 1.172 55.201 54.000 0.048 0.000 0.829 170 D CB -0.492 40.358 40.800 0.084 0.000 0.961 170 D HN 0.375 nan 8.370 nan 0.000 0.460 171 Q N -0.102 119.689 119.800 -0.016 0.000 2.124 171 Q HA -0.052 4.266 4.340 -0.036 0.000 0.202 171 Q C 2.447 178.430 176.000 -0.029 0.000 0.977 171 Q CA 0.699 56.489 55.803 -0.021 0.000 0.850 171 Q CB -0.042 28.674 28.738 -0.036 0.000 0.901 171 Q HN 0.318 nan 8.270 nan 0.000 0.429 172 L N -0.095 121.093 121.223 -0.058 0.000 2.141 172 L HA -0.126 4.192 4.340 -0.036 0.000 0.209 172 L C 2.456 179.312 176.870 -0.024 0.000 1.094 172 L CA 0.707 55.519 54.840 -0.046 0.000 0.763 172 L CB -0.576 41.442 42.059 -0.069 0.000 0.908 172 L HN 0.214 nan 8.230 nan 0.000 0.437 173 A N 0.343 123.175 122.820 0.020 0.000 1.902 173 A HA -0.150 4.149 4.320 -0.036 0.000 0.217 173 A C 2.552 180.137 177.584 0.003 0.000 1.181 173 A CA 1.652 53.702 52.037 0.022 0.000 0.623 173 A CB -0.623 18.472 19.000 0.158 0.000 0.818 173 A HN 0.378 nan 8.150 nan 0.000 0.443 174 A N -0.343 122.489 122.820 0.019 0.000 1.972 174 A HA 0.211 4.509 4.320 -0.036 0.000 0.219 174 A C 2.258 179.846 177.584 0.007 0.000 1.169 174 A CA 1.790 53.837 52.037 0.017 0.000 0.635 174 A CB -0.715 18.296 19.000 0.018 0.000 0.810 174 A HN 1.090 nan 8.150 nan 0.000 0.446 175 A N -1.869 120.949 122.820 -0.004 0.000 2.238 175 A HA 0.413 4.711 4.320 -0.036 0.000 0.208 175 A C 1.751 179.335 177.584 -0.001 0.000 1.177 175 A CA 1.163 53.199 52.037 -0.003 0.000 0.804 175 A CB -0.896 18.099 19.000 -0.007 0.000 0.823 175 A HN 1.864 nan 8.150 nan 0.000 0.482 176 G N -2.141 106.651 108.800 -0.015 0.000 2.143 176 G HA2 -0.244 3.695 3.960 -0.036 0.000 0.249 176 G HA3 -0.244 3.695 3.960 -0.036 0.000 0.249 176 G C 0.729 175.617 174.900 -0.020 0.000 0.981 176 G CA 0.488 45.586 45.100 -0.003 0.000 0.665 176 G HN 0.699 nan 8.290 nan 0.000 0.528 177 V N -0.537 119.334 119.914 -0.071 0.000 3.085 177 V HA 0.630 4.729 4.120 -0.036 0.000 0.245 177 V C 1.558 177.558 176.094 -0.157 0.000 1.114 177 V CA 1.752 64.031 62.300 -0.035 0.000 1.108 177 V CB 0.439 32.269 31.823 0.011 0.000 0.798 177 V HN 1.185 nan 8.190 nan 0.000 0.471 178 A N -0.532 122.097 122.820 -0.319 0.000 2.350 178 A HA 0.836 5.134 4.320 -0.036 0.000 0.318 178 A C -1.210 175.999 177.584 -0.624 0.000 1.132 178 A CA -0.395 51.494 52.037 -0.247 0.000 0.811 178 A CB 0.944 20.063 19.000 0.198 0.000 1.313 178 A HN 0.579 nan 8.150 nan 0.000 0.454 179 H N -0.707 118.466 119.070 0.171 0.000 3.042 179 H HA 0.593 5.127 4.556 -0.036 0.000 0.345 179 H C 0.172 175.161 175.328 -0.564 0.000 1.052 179 H CA 0.134 56.127 56.048 -0.092 0.000 1.311 179 H CB 1.505 31.221 29.762 -0.078 0.000 1.810 179 H HN 0.957 nan 8.280 nan 0.000 0.505 180 A N 0.000 122.434 122.820 -0.644 0.000 2.254 180 A HA 0.000 4.299 4.320 -0.036 0.000 0.244 180 A CA 0.000 51.486 52.037 -0.919 0.000 0.836 180 A CB 0.000 18.672 19.000 -0.546 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486