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 3bpm_1_B DATA FIRST_RESID 9 DATA SEQUENCE EANYEDVIKK YKPADAKLDR IAYDWRLHGG VTPVKDQALc GSCWAFSSVG DATA SEQUENCE SVESQYAIRK KALFLFSEQE LVDcSVKNNG cYGGYITNAF DDMIDLGGLc DATA SEQUENCE SQDDYPYVSN LPETcNLKRc NERYTIKSYV SIPDDKFKEA LRYLGPISIS DATA SEQUENCE IAASDDFAFY RGGFYDGEcG AAPNHAVILV GYGMKDXXXX XXXXXEKFYY DATA SEQUENCE YIIKNSWGSD WGEGGYINLE TDENGYKKTc SIGTEAYVPL L 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.418 176.600 -0.303 0.000 1.382 9 E CA 0.000 56.020 56.400 -0.633 0.000 0.976 9 E CB 0.000 29.411 29.700 -0.481 0.000 0.812 10 A N 3.459 126.123 122.820 -0.260 0.000 2.264 10 A HA 0.486 4.806 4.320 -0.000 0.000 0.304 10 A C -0.123 177.428 177.584 -0.054 0.000 1.100 10 A CA -0.635 51.330 52.037 -0.120 0.000 0.839 10 A CB 0.861 19.806 19.000 -0.093 0.000 1.121 10 A HN 0.567 nan 8.150 nan 0.000 0.496 11 N N 0.289 118.977 118.700 -0.021 0.000 2.419 11 N HA 0.030 4.770 4.740 -0.000 0.000 0.264 11 N C 0.365 175.904 175.510 0.049 0.000 1.031 11 N CA -0.188 52.875 53.050 0.022 0.000 0.951 11 N CB 0.593 39.085 38.487 0.008 0.000 1.101 11 N HN 0.673 nan 8.380 nan 0.000 0.488 12 Y N 4.296 124.584 120.300 -0.021 0.000 2.151 12 Y HA -0.206 4.343 4.550 -0.000 0.000 0.284 12 Y C 1.630 177.530 175.900 -0.001 0.000 1.166 12 Y CA 2.020 60.111 58.100 -0.015 0.000 1.163 12 Y CB 0.210 38.664 38.460 -0.009 0.000 0.974 12 Y HN 0.689 nan 8.280 nan 0.000 0.511 13 E N -0.390 119.827 120.200 0.028 0.000 2.153 13 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 13 E C 1.649 178.184 176.600 -0.108 0.000 0.988 13 E CA 1.263 57.634 56.400 -0.049 0.000 0.811 13 E CB -0.084 29.637 29.700 0.035 0.000 0.746 13 E HN 0.593 nan 8.360 nan 0.000 0.466 14 D N -0.010 120.345 120.400 -0.075 0.000 2.162 14 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 14 D C 2.131 178.390 176.300 -0.068 0.000 0.964 14 D CA 0.593 54.557 54.000 -0.060 0.000 0.847 14 D CB -0.107 40.674 40.800 -0.032 0.000 0.988 14 D HN 0.012 nan 8.370 nan 0.000 0.480 15 V N 1.406 121.266 119.914 -0.090 0.000 2.332 15 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 15 V C 2.477 178.543 176.094 -0.047 0.000 1.055 15 V CA 1.043 63.319 62.300 -0.041 0.000 1.038 15 V CB -0.279 31.481 31.823 -0.106 0.000 0.651 15 V HN 0.090 nan 8.190 nan 0.000 0.450 16 I N -0.064 120.325 120.570 -0.302 0.000 2.315 16 I HA -0.205 3.964 4.170 -0.000 0.000 0.248 16 I C 2.453 178.495 176.117 -0.124 0.000 1.117 16 I CA 1.747 62.877 61.300 -0.284 0.000 1.404 16 I CB -0.446 37.205 38.000 -0.582 0.000 1.071 16 I HN 0.205 nan 8.210 nan 0.000 0.419 17 K N 0.475 120.802 120.400 -0.120 0.000 2.103 17 K HA -0.288 4.032 4.320 -0.000 0.000 0.207 17 K C 2.304 178.866 176.600 -0.063 0.000 1.048 17 K CA 1.799 58.033 56.287 -0.087 0.000 0.930 17 K CB -0.168 32.289 32.500 -0.072 0.000 0.716 17 K HN 0.281 nan 8.250 nan 0.000 0.444 18 K N -0.676 119.708 120.400 -0.025 0.000 2.025 18 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 18 K C 1.791 178.331 176.600 -0.100 0.000 1.049 18 K CA 1.595 57.849 56.287 -0.055 0.000 0.933 18 K CB -0.111 32.376 32.500 -0.022 0.000 0.714 18 K HN 0.164 nan 8.250 nan 0.000 0.438 19 Y N 0.516 120.764 120.300 -0.085 0.000 2.301 19 Y HA 0.106 4.656 4.550 -0.000 0.000 0.295 19 Y C 0.703 176.558 175.900 -0.075 0.000 1.119 19 Y CA 0.575 58.650 58.100 -0.042 0.000 1.162 19 Y CB 0.285 38.748 38.460 0.004 0.000 1.046 19 Y HN -0.110 nan 8.280 nan 0.000 0.538 20 K N 2.401 122.769 120.400 -0.054 0.000 2.349 20 K HA 0.159 4.479 4.320 -0.000 0.000 0.288 20 K C -2.697 173.736 176.600 -0.278 0.000 1.058 20 K CA -1.960 54.078 56.287 -0.415 0.000 0.953 20 K CB 0.460 32.562 32.500 -0.663 0.000 0.997 20 K HN -0.102 nan 8.250 nan 0.000 0.477 21 P HA -0.068 nan 4.420 nan 0.000 0.265 21 P C -0.202 177.013 177.300 -0.141 0.000 1.187 21 P CA 0.095 63.114 63.100 -0.134 0.000 0.766 21 P CB 0.985 32.641 31.700 -0.073 0.000 0.820 22 A N 3.035 125.799 122.820 -0.094 0.000 1.972 22 A HA -0.169 4.150 4.320 -0.000 0.000 0.219 22 A C 1.467 179.012 177.584 -0.065 0.000 1.169 22 A CA 1.627 53.617 52.037 -0.079 0.000 0.635 22 A CB -0.694 18.272 19.000 -0.057 0.000 0.810 22 A HN 0.486 nan 8.150 nan 0.000 0.446 23 D N -0.195 120.174 120.400 -0.052 0.000 2.339 23 D HA 0.284 4.924 4.640 -0.000 0.000 0.217 23 D C 0.765 177.049 176.300 -0.026 0.000 1.050 23 D CA 0.685 54.666 54.000 -0.031 0.000 0.856 23 D CB -0.084 40.706 40.800 -0.016 0.000 0.922 23 D HN 0.414 nan 8.370 nan 0.000 0.518 24 A N 1.018 123.806 122.820 -0.054 0.000 2.477 24 A HA 0.204 4.524 4.320 -0.000 0.000 0.246 24 A C 0.350 177.937 177.584 0.006 0.000 1.078 24 A CA 0.222 52.244 52.037 -0.025 0.000 0.770 24 A CB 0.403 19.331 19.000 -0.120 0.000 1.011 24 A HN -0.090 nan 8.150 nan 0.000 0.494 25 K N 1.944 122.384 120.400 0.067 0.000 2.413 25 K HA 0.353 4.673 4.320 -0.000 0.000 0.257 25 K C -1.018 175.663 176.600 0.135 0.000 0.946 25 K CA -0.808 55.526 56.287 0.079 0.000 0.823 25 K CB 1.791 34.319 32.500 0.047 0.000 1.109 25 K HN 0.595 nan 8.250 nan 0.000 0.427 26 L N 2.957 124.283 121.223 0.172 0.000 2.490 26 L HA 0.010 4.350 4.340 -0.000 0.000 0.274 26 L C -0.295 176.624 176.870 0.081 0.000 1.201 26 L CA 0.546 55.483 54.840 0.162 0.000 0.869 26 L CB 0.254 42.418 42.059 0.174 0.000 1.123 26 L HN 0.554 nan 8.230 nan 0.000 0.484 27 D N 3.771 124.208 120.400 0.062 0.000 2.443 27 D HA 0.228 4.868 4.640 -0.000 0.000 0.221 27 D C 0.729 177.118 176.300 0.148 0.000 1.097 27 D CA -0.180 53.865 54.000 0.074 0.000 0.865 27 D CB 0.578 41.411 40.800 0.056 0.000 1.034 27 D HN 0.540 nan 8.370 nan 0.000 0.511 28 R N 2.868 123.422 120.500 0.091 0.000 2.323 28 R HA 0.157 4.497 4.340 -0.000 0.000 0.198 28 R C 1.340 177.740 176.300 0.167 0.000 0.988 28 R CA 0.426 56.547 56.100 0.036 0.000 1.041 28 R CB 0.106 30.322 30.300 -0.140 0.000 0.926 28 R HN 0.597 nan 8.270 nan 0.000 0.476 29 I N -0.205 120.504 120.570 0.232 0.000 2.277 29 I HA -0.023 4.147 4.170 -0.000 0.000 0.243 29 I C 0.734 176.978 176.117 0.212 0.000 1.094 29 I CA 0.462 61.905 61.300 0.237 0.000 1.393 29 I CB 0.152 38.233 38.000 0.135 0.000 1.078 29 I HN -0.001 nan 8.210 nan 0.000 0.417 30 A N -0.299 122.583 122.820 0.103 0.000 2.513 30 A HA 0.655 4.975 4.320 -0.000 0.000 0.296 30 A C -1.779 175.573 177.584 -0.386 0.000 1.052 30 A CA -0.182 51.744 52.037 -0.185 0.000 0.714 30 A CB 0.999 19.928 19.000 -0.119 0.000 1.279 30 A HN 0.174 nan 8.150 nan 0.000 0.397 31 Y N 1.654 121.412 120.300 -0.904 0.000 2.264 31 Y HA 0.457 5.007 4.550 0.000 0.000 0.315 31 Y C -1.867 173.652 175.900 -0.635 0.000 1.262 31 Y CA -0.538 57.092 58.100 -0.784 0.000 1.176 31 Y CB 1.550 39.455 38.460 -0.924 0.000 1.283 31 Y HN 0.715 nan 8.280 nan 0.000 0.405 32 D N 4.423 124.416 120.400 -0.678 0.000 2.505 32 D HA 0.160 4.800 4.640 -0.000 0.000 0.250 32 D C -0.188 175.953 176.300 -0.264 0.000 1.164 32 D CA -0.411 53.403 54.000 -0.311 0.000 0.870 32 D CB 0.753 41.432 40.800 -0.202 0.000 1.160 32 D HN 0.709 nan 8.370 nan 0.000 0.549 33 W N 2.737 124.015 121.300 -0.037 0.000 2.611 33 W HA 0.009 4.668 4.660 -0.000 0.000 0.251 33 W C 2.045 178.575 176.519 0.019 0.000 1.265 33 W CA -0.021 57.349 57.345 0.042 0.000 1.295 33 W CB 0.283 29.818 29.460 0.126 0.000 1.129 33 W HN 0.327 nan 8.180 nan 0.000 0.630 34 R N -0.082 120.511 120.500 0.155 0.000 2.189 34 R HA -0.059 4.281 4.340 -0.000 0.000 0.223 34 R C 1.451 177.728 176.300 -0.039 0.000 1.092 34 R CA 0.771 56.901 56.100 0.050 0.000 0.989 34 R CB -0.421 29.846 30.300 -0.054 0.000 0.876 34 R HN 0.280 nan 8.270 nan 0.000 0.457 35 L N 0.110 121.244 121.223 -0.148 0.000 2.628 35 L HA 0.124 4.464 4.340 -0.000 0.000 0.229 35 L C 0.346 176.829 176.870 -0.645 0.000 1.137 35 L CA 0.125 54.748 54.840 -0.361 0.000 0.909 35 L CB 0.224 42.003 42.059 -0.466 0.000 1.137 35 L HN 0.262 nan 8.230 nan 0.000 0.470 36 H N -0.613 118.405 119.070 -0.086 0.000 2.924 36 H HA 0.190 4.746 4.556 0.000 0.000 0.229 36 H C 1.008 176.498 175.328 0.270 0.000 1.345 36 H CA 0.401 56.453 56.048 0.006 0.000 1.044 36 H CB 0.970 30.600 29.762 -0.221 0.000 2.221 36 H HN 0.247 nan 8.280 nan 0.000 0.574 37 G N 1.058 110.015 108.800 0.263 0.000 2.179 37 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 37 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 37 G C 1.027 176.088 174.900 0.270 0.000 1.010 37 G CA 0.470 45.716 45.100 0.243 0.000 0.736 37 G HN 0.644 nan 8.290 nan 0.000 0.513 38 G N -1.300 107.713 108.800 0.354 0.000 3.774 38 G HA2 0.552 4.512 3.960 -0.000 0.000 0.287 38 G HA3 0.552 4.512 3.960 -0.000 0.000 0.287 38 G C -0.138 174.819 174.900 0.096 0.000 1.030 38 G CA 0.537 45.717 45.100 0.134 0.000 0.824 38 G HN 0.995 nan 8.290 nan 0.000 0.518 39 V N 0.840 120.842 119.914 0.146 0.000 2.841 39 V HA 0.604 4.724 4.120 -0.000 0.000 0.310 39 V C 0.024 176.183 176.094 0.107 0.000 1.090 39 V CA -0.767 61.618 62.300 0.141 0.000 0.930 39 V CB 1.969 33.920 31.823 0.214 0.000 1.014 39 V HN 0.297 nan 8.190 nan 0.000 0.425 40 T N 2.159 116.762 114.554 0.081 0.000 2.952 40 T HA 0.731 5.081 4.350 -0.000 0.000 0.286 40 T C -2.746 171.992 174.700 0.064 0.000 1.024 40 T CA -2.197 59.929 62.100 0.043 0.000 1.029 40 T CB 1.756 70.618 68.868 -0.010 0.000 1.094 40 T HN 0.435 nan 8.240 nan 0.000 0.515 41 P HA 0.238 nan 4.420 nan 0.000 0.271 41 P C -0.527 176.791 177.300 0.031 0.000 1.233 41 P CA -0.618 62.516 63.100 0.056 0.000 0.789 41 P CB 0.238 31.957 31.700 0.032 0.000 0.951 42 V N 1.962 121.889 119.914 0.021 0.000 2.614 42 V HA 0.078 4.198 4.120 -0.000 0.000 0.291 42 V C 0.813 176.884 176.094 -0.039 0.000 1.049 42 V CA 0.317 62.589 62.300 -0.047 0.000 1.038 42 V CB 0.021 31.794 31.823 -0.084 0.000 0.980 42 V HN 0.466 nan 8.190 nan 0.000 0.481 43 K N 2.721 123.082 120.400 -0.064 0.000 2.210 43 K HA 0.553 4.873 4.320 -0.000 0.000 0.236 43 K C -0.949 175.519 176.600 -0.220 0.000 1.016 43 K CA -0.887 55.352 56.287 -0.080 0.000 0.913 43 K CB 1.059 33.589 32.500 0.049 0.000 1.141 43 K HN 0.592 nan 8.250 nan 0.000 0.462 44 D N 1.237 121.469 120.400 -0.280 0.000 2.620 44 D HA 0.019 4.659 4.640 -0.000 0.000 0.252 44 D C 0.266 176.269 176.300 -0.496 0.000 1.207 44 D CA -0.343 53.479 54.000 -0.296 0.000 0.884 44 D CB 1.374 42.113 40.800 -0.100 0.000 1.262 44 D HN 0.562 nan 8.370 nan 0.000 0.552 45 Q N 3.305 122.685 119.800 -0.701 0.000 2.472 45 Q HA 0.239 4.579 4.340 -0.000 0.000 0.208 45 Q C 0.902 176.884 176.000 -0.030 0.000 0.958 45 Q CA 0.591 56.007 55.803 -0.645 0.000 0.932 45 Q CB -0.016 28.327 28.738 -0.659 0.000 1.007 45 Q HN 0.500 nan 8.270 nan 0.000 0.508 46 A N 1.025 123.808 122.820 -0.060 0.000 5.953 46 A HA -0.288 4.032 4.320 -0.000 0.000 0.267 46 A C 0.739 178.278 177.584 -0.074 0.000 2.116 46 A CA 1.068 53.090 52.037 -0.026 0.000 0.711 46 A CB -1.544 17.500 19.000 0.073 0.000 1.100 46 A HN 0.418 nan 8.150 nan 0.000 0.364 47 L N -0.644 120.540 121.223 -0.066 0.000 2.551 47 L HA 0.040 4.380 4.340 -0.000 0.000 0.228 47 L C 1.459 178.279 176.870 -0.083 0.000 1.153 47 L CA 0.677 55.460 54.840 -0.096 0.000 0.851 47 L CB -0.811 41.196 42.059 -0.087 0.000 0.959 47 L HN 0.720 nan 8.230 nan 0.000 0.451 48 c N 1.357 119.938 118.600 -0.031 0.000 2.585 48 c HA 0.417 4.987 4.570 -0.000 0.000 0.406 48 c C 1.678 175.770 174.090 0.003 0.000 1.312 48 c CA -0.847 55.467 56.329 -0.025 0.000 1.924 48 c CB 0.279 42.831 42.510 0.070 0.000 2.578 48 c HN 0.509 nan 8.230 nan 0.000 0.580 49 G N 4.346 113.128 108.800 -0.029 0.000 3.401 49 G HA2 0.250 4.209 3.960 -0.000 0.000 0.251 49 G HA3 0.250 4.209 3.960 -0.000 0.000 0.251 49 G C 0.762 175.749 174.900 0.144 0.000 0.960 49 G CA 0.340 45.475 45.100 0.059 0.000 1.900 49 G HN 1.084 nan 8.290 nan 0.000 0.645 50 S N -1.176 114.561 115.700 0.062 0.000 2.601 50 S HA -0.016 4.454 4.470 -0.000 0.000 0.244 50 S C 2.060 176.490 174.600 -0.283 0.000 1.001 50 S CA 0.133 58.207 58.200 -0.210 0.000 0.984 50 S CB -0.877 62.268 63.200 -0.093 0.000 0.842 50 S HN 0.708 nan 8.310 nan 0.000 0.474 51 C N 0.964 120.237 119.300 -0.045 0.000 2.398 51 C HA -0.104 4.356 4.460 -0.000 0.000 0.279 51 C C 2.662 177.551 174.990 -0.168 0.000 1.250 51 C CA 0.621 59.577 59.018 -0.104 0.000 1.786 51 C CB -2.095 25.515 27.740 -0.217 0.000 2.018 51 C HN 0.894 nan 8.230 nan 0.000 0.494 52 W N 2.423 123.668 121.300 -0.091 0.000 2.363 52 W HA 0.023 4.683 4.660 0.000 0.000 0.296 52 W C 2.241 178.659 176.519 -0.169 0.000 1.212 52 W CA 1.323 58.578 57.345 -0.151 0.000 1.260 52 W CB -1.523 27.847 29.460 -0.150 0.000 1.131 52 W HN 0.471 nan 8.180 nan 0.000 0.530 53 A N 1.054 123.283 122.820 -0.985 0.000 1.872 53 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 53 A C 1.901 179.133 177.584 -0.587 0.000 1.187 53 A CA 1.482 52.942 52.037 -0.963 0.000 0.614 53 A CB -1.432 16.696 19.000 -1.453 0.000 0.826 53 A HN 0.188 nan 8.150 nan 0.000 0.442 54 F N 0.309 119.972 119.950 -0.479 0.000 2.171 54 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 54 F C 2.991 178.637 175.800 -0.257 0.000 1.090 54 F CA 1.574 59.368 58.000 -0.343 0.000 1.293 54 F CB -0.409 38.385 39.000 -0.343 0.000 1.013 54 F HN 0.289 nan 8.300 nan 0.000 0.486 55 S N -0.147 115.495 115.700 -0.096 0.000 2.338 55 S HA -0.186 4.284 4.470 -0.000 0.000 0.218 55 S C 2.431 176.978 174.600 -0.087 0.000 1.032 55 S CA 1.724 59.865 58.200 -0.098 0.000 0.999 55 S CB -0.813 62.310 63.200 -0.127 0.000 0.905 55 S HN 0.440 nan 8.310 nan 0.000 0.439 56 S N 1.346 116.936 115.700 -0.182 0.000 2.351 56 S HA -0.096 4.374 4.470 -0.000 0.000 0.220 56 S C 1.921 176.470 174.600 -0.085 0.000 1.035 56 S CA 1.607 59.634 58.200 -0.288 0.000 1.031 56 S CB -1.324 61.475 63.200 -0.668 0.000 0.928 56 S HN 0.369 nan 8.310 nan 0.000 0.433 57 V N 2.708 122.531 119.914 -0.152 0.000 2.332 57 V HA -0.111 4.008 4.120 -0.000 0.000 0.248 57 V C 2.931 179.030 176.094 0.008 0.000 1.055 57 V CA 2.001 64.252 62.300 -0.082 0.000 1.038 57 V CB -1.763 29.935 31.823 -0.208 0.000 0.651 57 V HN 0.697 nan 8.190 nan 0.000 0.450 58 G N -0.048 108.736 108.800 -0.028 0.000 2.432 58 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 58 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 58 G C 1.819 176.751 174.900 0.053 0.000 1.135 58 G CA 1.293 46.399 45.100 0.010 0.000 0.767 58 G HN 0.663 nan 8.290 nan 0.000 0.550 59 S N 0.103 115.853 115.700 0.084 0.000 2.428 59 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 59 S C 2.229 176.907 174.600 0.131 0.000 1.014 59 S CA 1.159 59.422 58.200 0.104 0.000 0.957 59 S CB -0.190 63.108 63.200 0.164 0.000 0.784 59 S HN 0.101 nan 8.310 nan 0.000 0.499 60 V N 2.328 122.360 119.914 0.197 0.000 2.307 60 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 60 V C 2.746 179.021 176.094 0.302 0.000 1.045 60 V CA 1.991 64.449 62.300 0.263 0.000 1.024 60 V CB -0.868 31.113 31.823 0.263 0.000 0.651 60 V HN 0.525 nan 8.190 nan 0.000 0.449 61 E N 0.280 120.606 120.200 0.210 0.000 2.085 61 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 61 E C 2.436 179.086 176.600 0.084 0.000 0.994 61 E CA 1.686 58.125 56.400 0.065 0.000 0.801 61 E CB -0.249 29.406 29.700 -0.074 0.000 0.743 61 E HN 0.492 nan 8.360 nan 0.000 0.453 62 S N 0.563 116.293 115.700 0.050 0.000 2.368 62 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 62 S C 1.906 176.472 174.600 -0.055 0.000 1.030 62 S CA 0.870 59.056 58.200 -0.023 0.000 0.999 62 S CB -0.100 63.053 63.200 -0.078 0.000 0.844 62 S HN 0.202 nan 8.310 nan 0.000 0.459 63 Q N -0.015 119.785 119.800 -0.000 0.000 2.084 63 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 63 Q C 1.857 177.856 176.000 -0.002 0.000 0.978 63 Q CA 1.513 57.296 55.803 -0.034 0.000 0.844 63 Q CB -0.574 28.158 28.738 -0.010 0.000 0.898 63 Q HN 0.627 nan 8.270 nan 0.000 0.426 64 Y N 0.439 120.709 120.300 -0.049 0.000 2.181 64 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 64 Y C 2.365 178.288 175.900 0.039 0.000 1.146 64 Y CA 1.336 59.360 58.100 -0.127 0.000 1.164 64 Y CB -0.595 37.612 38.460 -0.423 0.000 0.982 64 Y HN 0.154 nan 8.280 nan 0.000 0.515 65 A N 0.026 122.991 122.820 0.241 0.000 1.902 65 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 65 A C 2.260 179.924 177.584 0.133 0.000 1.181 65 A CA 1.836 54.002 52.037 0.216 0.000 0.623 65 A CB -1.040 18.044 19.000 0.138 0.000 0.818 65 A HN 0.480 nan 8.150 nan 0.000 0.443 66 I N -1.210 119.377 120.570 0.030 0.000 2.179 66 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 66 I C 2.527 178.686 176.117 0.069 0.000 1.088 66 I CA 1.111 62.411 61.300 0.001 0.000 1.357 66 I CB -0.236 37.629 38.000 -0.225 0.000 1.051 66 I HN 0.177 nan 8.210 nan 0.000 0.409 67 R N 0.775 121.294 120.500 0.032 0.000 2.189 67 R HA 0.081 4.421 4.340 -0.000 0.000 0.203 67 R C 1.663 177.992 176.300 0.048 0.000 1.012 67 R CA 0.745 56.860 56.100 0.024 0.000 1.015 67 R CB -0.227 30.043 30.300 -0.051 0.000 0.938 67 R HN 0.369 nan 8.270 nan 0.000 0.472 68 K N 0.263 120.725 120.400 0.103 0.000 2.373 68 K HA 0.179 4.499 4.320 -0.000 0.000 0.200 68 K C -0.226 176.516 176.600 0.238 0.000 1.054 68 K CA -0.213 56.192 56.287 0.196 0.000 1.065 68 K CB 0.782 33.467 32.500 0.307 0.000 0.886 68 K HN -0.078 nan 8.250 nan 0.000 0.546 69 K N 0.613 121.138 120.400 0.209 0.000 3.150 69 K HA -0.201 4.119 4.320 -0.000 0.000 0.267 69 K C -0.765 175.923 176.600 0.147 0.000 1.028 69 K CA 0.608 56.995 56.287 0.166 0.000 0.753 69 K CB -1.551 31.027 32.500 0.130 0.000 1.288 69 K HN 0.361 nan 8.250 nan 0.000 0.473 70 A N 0.274 123.207 122.820 0.188 0.000 2.612 70 A HA 0.649 4.969 4.320 -0.000 0.000 0.293 70 A C -1.259 176.312 177.584 -0.021 0.000 1.075 70 A CA -0.951 51.095 52.037 0.015 0.000 0.680 70 A CB 1.316 20.244 19.000 -0.119 0.000 1.279 70 A HN 0.248 nan 8.150 nan 0.000 0.411 71 L N 1.136 122.245 121.223 -0.189 0.000 2.313 71 L HA 0.742 5.082 4.340 -0.000 0.000 0.282 71 L C -1.649 174.966 176.870 -0.425 0.000 1.092 71 L CA 0.253 54.991 54.840 -0.170 0.000 0.831 71 L CB -0.299 41.675 42.059 -0.142 0.000 1.159 71 L HN 0.442 nan 8.230 nan 0.000 0.442 72 F N 5.585 125.343 119.950 -0.321 0.000 2.482 72 F HA 0.518 5.045 4.527 0.000 0.000 0.331 72 F C -0.443 174.834 175.800 -0.871 0.000 1.115 72 F CA -0.576 57.026 58.000 -0.663 0.000 0.955 72 F CB 1.555 39.957 39.000 -0.997 0.000 1.136 72 F HN 0.226 nan 8.300 nan 0.000 0.452 73 L N 4.752 125.617 121.223 -0.596 0.000 2.295 73 L HA 0.481 4.821 4.340 -0.000 0.000 0.281 73 L C -0.726 175.901 176.870 -0.406 0.000 1.018 73 L CA -0.257 54.310 54.840 -0.455 0.000 0.841 73 L CB 0.594 42.524 42.059 -0.214 0.000 1.218 73 L HN 0.552 nan 8.230 nan 0.000 0.424 74 F N 0.293 120.141 119.950 -0.169 0.000 2.457 74 F HA 0.380 4.907 4.527 0.000 0.000 0.330 74 F C 0.880 176.572 175.800 -0.180 0.000 1.069 74 F CA -0.884 56.997 58.000 -0.198 0.000 1.009 74 F CB 1.790 40.643 39.000 -0.245 0.000 1.276 74 F HN 0.274 nan 8.300 nan 0.000 0.492 75 S N 0.578 116.310 115.700 0.053 0.000 2.420 75 S HA 0.194 4.664 4.470 -0.000 0.000 0.313 75 S C 0.444 174.888 174.600 -0.259 0.000 1.079 75 S CA -0.618 57.526 58.200 -0.094 0.000 1.104 75 S CB 0.699 63.854 63.200 -0.075 0.000 0.969 75 S HN 0.591 nan 8.310 nan 0.000 0.471 76 E N 3.007 122.969 120.200 -0.396 0.000 2.106 76 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 76 E C 1.855 178.233 176.600 -0.370 0.000 0.984 76 E CA 0.960 56.997 56.400 -0.604 0.000 0.806 76 E CB -0.092 28.802 29.700 -1.344 0.000 0.750 76 E HN 0.684 nan 8.360 nan 0.000 0.458 77 Q N 1.001 120.694 119.800 -0.178 0.000 2.096 77 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 77 Q C 1.975 177.701 176.000 -0.457 0.000 0.982 77 Q CA 1.954 57.660 55.803 -0.162 0.000 0.850 77 Q CB -0.185 28.552 28.738 -0.001 0.000 0.901 77 Q HN 0.422 nan 8.270 nan 0.000 0.422 78 E N -0.421 119.255 120.200 -0.873 0.000 2.065 78 E HA -0.252 4.098 4.350 -0.000 0.000 0.201 78 E C 1.902 178.301 176.600 -0.335 0.000 1.016 78 E CA 1.648 57.508 56.400 -0.899 0.000 0.818 78 E CB -0.341 28.967 29.700 -0.653 0.000 0.749 78 E HN 0.465 nan 8.360 nan 0.000 0.453 79 L N 0.423 121.496 121.223 -0.249 0.000 1.994 79 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 79 L C 2.736 179.655 176.870 0.081 0.000 1.071 79 L CA 1.106 55.905 54.840 -0.068 0.000 0.745 79 L CB -0.471 41.529 42.059 -0.100 0.000 0.892 79 L HN 0.155 nan 8.230 nan 0.000 0.431 80 V N 0.138 120.022 119.914 -0.050 0.000 2.278 80 V HA -0.367 3.753 4.120 -0.000 0.000 0.251 80 V C 2.060 178.233 176.094 0.131 0.000 1.062 80 V CA 2.259 64.616 62.300 0.094 0.000 1.038 80 V CB -0.649 31.158 31.823 -0.026 0.000 0.646 80 V HN 0.476 nan 8.190 nan 0.000 0.447 81 D N -1.073 119.354 120.400 0.045 0.000 2.149 81 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 81 D C 1.877 178.230 176.300 0.089 0.000 0.972 81 D CA 1.571 55.621 54.000 0.085 0.000 0.835 81 D CB -0.217 40.662 40.800 0.133 0.000 0.966 81 D HN 0.519 nan 8.370 nan 0.000 0.476 82 c N -0.380 118.259 118.600 0.065 0.000 3.019 82 c HA 0.235 4.805 4.570 -0.000 0.000 0.295 82 c C 1.284 175.406 174.090 0.054 0.000 1.256 82 c CA -0.663 55.702 56.329 0.060 0.000 1.706 82 c CB -0.292 42.244 42.510 0.043 0.000 2.153 82 c HN 0.118 nan 8.230 nan 0.000 0.618 83 S N 1.321 117.069 115.700 0.079 0.000 2.701 83 S HA 0.192 4.662 4.470 -0.000 0.000 0.317 83 S C 1.078 175.687 174.600 0.016 0.000 1.149 83 S CA -0.068 58.165 58.200 0.055 0.000 1.052 83 S CB 0.137 63.404 63.200 0.112 0.000 1.257 83 S HN 0.295 nan 8.310 nan 0.000 0.532 84 V N 6.128 126.045 119.914 0.005 0.000 2.515 84 V HA -0.111 4.009 4.120 -0.000 0.000 0.250 84 V C 2.224 178.298 176.094 -0.034 0.000 1.058 84 V CA 1.609 63.907 62.300 -0.004 0.000 1.064 84 V CB -0.390 31.434 31.823 0.003 0.000 0.675 84 V HN 0.749 nan 8.190 nan 0.000 0.461 85 K N 0.144 120.512 120.400 -0.053 0.000 2.515 85 K HA -0.019 4.301 4.320 -0.000 0.000 0.196 85 K C 0.508 177.032 176.600 -0.127 0.000 1.038 85 K CA 0.280 56.520 56.287 -0.078 0.000 0.967 85 K CB -0.075 32.375 32.500 -0.084 0.000 0.780 85 K HN 0.485 nan 8.250 nan 0.000 0.483 86 N N 0.531 119.108 118.700 -0.205 0.000 2.592 86 N HA 0.148 4.888 4.740 -0.000 0.000 0.292 86 N C -0.446 174.929 175.510 -0.225 0.000 1.260 86 N CA -0.494 52.308 53.050 -0.413 0.000 0.910 86 N CB 1.081 38.919 38.487 -1.082 0.000 1.257 86 N HN -0.101 nan 8.380 nan 0.000 0.569 87 N N -0.269 118.291 118.700 -0.234 0.000 2.458 87 N HA 0.265 5.005 4.740 -0.000 0.000 0.274 87 N C 0.968 176.603 175.510 0.208 0.000 1.242 87 N CA -0.180 52.878 53.050 0.013 0.000 0.904 87 N CB 0.500 39.002 38.487 0.024 0.000 1.206 87 N HN 0.774 nan 8.380 nan 0.000 0.510 88 G N 0.760 109.746 108.800 0.311 0.000 2.690 88 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.334 88 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.334 88 G C 1.245 176.392 174.900 0.412 0.000 1.250 88 G CA 0.709 46.071 45.100 0.437 0.000 0.994 88 G HN 0.437 nan 8.290 nan 0.000 0.549 89 c N -0.010 118.668 118.600 0.131 0.000 2.472 89 c HA 0.256 4.826 4.570 -0.000 0.000 0.278 89 c C 1.961 175.917 174.090 -0.224 0.000 1.447 89 c CA 1.157 57.423 56.329 -0.106 0.000 1.773 89 c CB -1.490 40.816 42.510 -0.340 0.000 1.793 89 c HN 0.447 nan 8.230 nan 0.000 0.544 90 Y N 0.956 121.346 120.300 0.151 0.000 2.532 90 Y HA 0.428 4.978 4.550 0.000 0.000 0.283 90 Y C 1.328 177.267 175.900 0.065 0.000 1.181 90 Y CA 0.539 58.691 58.100 0.088 0.000 1.256 90 Y CB -0.377 38.108 38.460 0.041 0.000 1.112 90 Y HN 0.334 nan 8.280 nan 0.000 0.521 91 G N -0.893 108.056 108.800 0.248 0.000 2.423 91 G HA2 0.370 4.330 3.960 -0.000 0.000 0.684 91 G HA3 0.370 4.330 3.960 -0.000 0.000 0.684 91 G C -0.502 174.130 174.900 -0.446 0.000 1.309 91 G CA -0.568 44.584 45.100 0.086 0.000 0.950 91 G HN 0.649 nan 8.290 nan 0.000 0.587 92 G N -1.691 106.581 108.800 -0.880 0.000 2.441 92 G HA2 0.745 4.705 3.960 -0.000 0.000 0.294 92 G HA3 0.745 4.705 3.960 -0.000 0.000 0.294 92 G C -1.738 172.636 174.900 -0.877 0.000 1.393 92 G CA -0.392 43.869 45.100 -1.397 0.000 0.796 92 G HN 1.213 nan 8.290 nan 0.000 0.494 93 Y N -0.868 119.149 120.300 -0.471 0.000 2.549 93 Y HA 0.555 5.105 4.550 0.000 0.000 0.339 93 Y C 1.603 177.377 175.900 -0.210 0.000 1.053 93 Y CA -0.981 56.985 58.100 -0.223 0.000 1.105 93 Y CB 1.758 40.109 38.460 -0.181 0.000 1.258 93 Y HN 0.385 nan 8.280 nan 0.000 0.478 94 I N 0.013 120.592 120.570 0.016 0.000 2.142 94 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 94 I C 2.316 178.180 176.117 -0.421 0.000 1.078 94 I CA 1.896 63.084 61.300 -0.186 0.000 1.343 94 I CB -0.293 37.702 38.000 -0.009 0.000 1.046 94 I HN 0.787 nan 8.210 nan 0.000 0.405 95 T N 0.600 114.942 114.554 -0.353 0.000 2.759 95 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 95 T C 1.624 176.119 174.700 -0.341 0.000 1.042 95 T CA 1.833 63.635 62.100 -0.497 0.000 1.140 95 T CB -0.249 68.392 68.868 -0.378 0.000 0.864 95 T HN 0.267 nan 8.240 nan 0.000 0.455 96 N N 1.092 119.652 118.700 -0.234 0.000 2.270 96 N HA 0.142 4.882 4.740 -0.000 0.000 0.181 96 N C 1.978 177.377 175.510 -0.186 0.000 1.016 96 N CA 1.058 54.000 53.050 -0.180 0.000 0.870 96 N CB -0.601 37.794 38.487 -0.153 0.000 0.979 96 N HN 0.467 nan 8.380 nan 0.000 0.431 97 A N 0.543 123.214 122.820 -0.248 0.000 1.877 97 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 97 A C 1.799 179.226 177.584 -0.262 0.000 1.186 97 A CA 1.078 52.995 52.037 -0.201 0.000 0.620 97 A CB -0.894 17.978 19.000 -0.213 0.000 0.822 97 A HN 0.147 nan 8.150 nan 0.000 0.443 98 F N 0.890 120.668 119.950 -0.288 0.000 2.095 98 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 98 F C 2.164 177.851 175.800 -0.189 0.000 1.104 98 F CA 1.428 59.208 58.000 -0.368 0.000 1.232 98 F CB -0.896 37.518 39.000 -0.977 0.000 0.987 98 F HN 0.212 nan 8.300 nan 0.000 0.475 99 D N 0.101 120.501 120.400 0.000 0.000 2.104 99 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 99 D C 1.907 178.234 176.300 0.045 0.000 0.994 99 D CA 1.531 55.581 54.000 0.083 0.000 0.830 99 D CB -0.482 40.349 40.800 0.051 0.000 0.959 99 D HN 0.242 nan 8.370 nan 0.000 0.452 100 D N 0.217 120.619 120.400 0.003 0.000 2.178 100 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 100 D C 2.318 178.628 176.300 0.015 0.000 0.974 100 D CA 0.573 54.576 54.000 0.005 0.000 0.841 100 D CB -0.144 40.653 40.800 -0.006 0.000 0.953 100 D HN 0.394 nan 8.370 nan 0.000 0.478 101 M N -0.983 118.630 119.600 0.021 0.000 2.296 101 M HA -0.002 4.478 4.480 -0.000 0.000 0.265 101 M C 1.983 178.304 176.300 0.035 0.000 1.064 101 M CA 1.167 56.478 55.300 0.018 0.000 1.109 101 M CB -0.304 32.305 32.600 0.016 0.000 1.396 101 M HN -0.129 nan 8.290 nan 0.000 0.430 102 I N 1.370 121.979 120.570 0.065 0.000 2.193 102 I HA -0.206 3.964 4.170 -0.000 0.000 0.240 102 I C 2.093 178.232 176.117 0.037 0.000 1.084 102 I CA 1.274 62.611 61.300 0.062 0.000 1.365 102 I CB -0.469 37.589 38.000 0.095 0.000 1.064 102 I HN 0.258 nan 8.210 nan 0.000 0.410 103 D N 0.756 121.176 120.400 0.035 0.000 2.149 103 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 103 D C 2.138 178.448 176.300 0.015 0.000 0.990 103 D CA 1.368 55.381 54.000 0.022 0.000 0.839 103 D CB -0.132 40.679 40.800 0.019 0.000 0.948 103 D HN 0.299 nan 8.370 nan 0.000 0.460 104 L N -0.542 120.689 121.223 0.014 0.000 2.552 104 L HA 0.127 4.467 4.340 -0.000 0.000 0.227 104 L C 1.387 178.260 176.870 0.006 0.000 1.146 104 L CA 0.435 55.282 54.840 0.011 0.000 0.858 104 L CB -0.159 41.906 42.059 0.009 0.000 0.969 104 L HN 0.061 nan 8.230 nan 0.000 0.451 105 G N -0.143 108.659 108.800 0.004 0.000 2.171 105 G HA2 0.045 4.005 3.960 -0.000 0.000 0.238 105 G HA3 0.045 4.005 3.960 -0.000 0.000 0.238 105 G C 0.478 175.367 174.900 -0.019 0.000 1.039 105 G CA 0.034 45.131 45.100 -0.005 0.000 0.759 105 G HN 0.877 nan 8.290 nan 0.000 0.501 106 G N -1.850 106.937 108.800 -0.021 0.000 2.462 106 G HA2 0.250 4.210 3.960 -0.000 0.000 0.685 106 G HA3 0.250 4.210 3.960 -0.000 0.000 0.685 106 G C -0.261 174.590 174.900 -0.081 0.000 1.295 106 G CA -0.404 44.666 45.100 -0.050 0.000 0.941 106 G HN 1.060 nan 8.290 nan 0.000 0.554 107 L N -0.887 120.237 121.223 -0.165 0.000 2.469 107 L HA 0.646 4.986 4.340 -0.000 0.000 0.253 107 L C 0.734 177.561 176.870 -0.072 0.000 1.143 107 L CA -0.819 53.891 54.840 -0.216 0.000 0.804 107 L CB 1.361 43.095 42.059 -0.542 0.000 1.214 107 L HN 0.767 nan 8.230 nan 0.000 0.476 108 c N -0.462 118.133 118.600 -0.008 0.000 2.470 108 c HA 0.472 5.042 4.570 -0.000 0.000 0.341 108 c C 0.480 174.712 174.090 0.235 0.000 1.190 108 c CA -0.989 55.438 56.329 0.164 0.000 1.904 108 c CB 1.432 44.053 42.510 0.185 0.000 2.354 108 c HN 0.861 nan 8.230 nan 0.000 0.509 109 S N 0.783 116.679 115.700 0.326 0.000 2.579 109 S HA 0.055 4.525 4.470 -0.000 0.000 0.275 109 S C 0.727 175.433 174.600 0.178 0.000 1.345 109 S CA -0.076 58.281 58.200 0.262 0.000 1.031 109 S CB 0.532 63.871 63.200 0.231 0.000 0.892 109 S HN 0.856 nan 8.310 nan 0.000 0.529 110 Q N 0.596 120.458 119.800 0.104 0.000 2.096 110 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 110 Q C 0.914 176.976 176.000 0.103 0.000 0.982 110 Q CA 2.008 57.859 55.803 0.079 0.000 0.850 110 Q CB -0.199 28.551 28.738 0.020 0.000 0.901 110 Q HN 0.836 nan 8.270 nan 0.000 0.422 111 D N 0.275 120.727 120.400 0.085 0.000 2.264 111 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 111 D C 0.917 177.274 176.300 0.095 0.000 0.966 111 D CA 0.786 54.832 54.000 0.077 0.000 0.864 111 D CB -0.124 40.709 40.800 0.056 0.000 0.933 111 D HN 0.306 nan 8.370 nan 0.000 0.499 112 D N -0.955 119.524 120.400 0.131 0.000 2.317 112 D HA -0.055 4.585 4.640 -0.000 0.000 0.211 112 D C 0.021 176.406 176.300 0.141 0.000 0.966 112 D CA 0.502 54.576 54.000 0.123 0.000 0.876 112 D CB 0.224 41.114 40.800 0.150 0.000 0.927 112 D HN 0.346 nan 8.370 nan 0.000 0.519 113 Y N -0.184 120.144 120.300 0.045 0.000 2.632 113 Y HA 0.195 4.744 4.550 -0.000 0.000 0.291 113 Y C -2.656 173.270 175.900 0.043 0.000 1.098 113 Y CA -1.818 56.304 58.100 0.037 0.000 1.271 113 Y CB 1.360 39.841 38.460 0.035 0.000 1.120 113 Y HN -0.165 nan 8.280 nan 0.000 0.574 114 P HA -0.025 nan 4.420 nan 0.000 0.272 114 P C -1.032 176.398 177.300 0.217 0.000 1.230 114 P CA 0.127 63.340 63.100 0.188 0.000 0.788 114 P CB 0.731 32.503 31.700 0.121 0.000 0.949 115 Y N 2.096 122.436 120.300 0.067 0.000 2.480 115 Y HA 0.205 4.755 4.550 -0.000 0.000 0.341 115 Y C 1.095 177.036 175.900 0.067 0.000 1.031 115 Y CA -0.025 58.112 58.100 0.061 0.000 1.295 115 Y CB 0.127 38.646 38.460 0.099 0.000 1.162 115 Y HN 0.131 nan 8.280 nan 0.000 0.523 116 V N 2.312 121.949 119.914 -0.462 0.000 3.427 116 V HA 0.200 4.320 4.120 -0.000 0.000 0.305 116 V C 1.132 176.915 176.094 -0.518 0.000 1.412 116 V CA 0.469 62.557 62.300 -0.353 0.000 1.086 116 V CB -0.761 30.971 31.823 -0.152 0.000 0.964 116 V HN 1.012 nan 8.190 nan 0.000 0.439 117 S N 2.618 117.640 115.700 -1.130 0.000 4.150 117 S HA -0.473 3.997 4.470 -0.000 0.000 0.551 117 S C 1.389 175.820 174.600 -0.280 0.000 1.874 117 S CA 2.509 60.313 58.200 -0.661 0.000 4.241 117 S CB -1.883 61.178 63.200 -0.232 0.000 0.292 117 S HN 0.640 nan 8.310 nan 0.000 0.469 118 N N 2.194 120.795 118.700 -0.165 0.000 2.223 118 N HA 0.122 4.862 4.740 -0.000 0.000 0.185 118 N C 0.540 175.998 175.510 -0.086 0.000 1.016 118 N CA 1.028 54.013 53.050 -0.109 0.000 0.863 118 N CB -0.730 37.711 38.487 -0.077 0.000 0.983 118 N HN 0.532 nan 8.380 nan 0.000 0.429 119 L N 3.673 124.838 121.223 -0.097 0.000 2.698 119 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 119 L C -1.841 175.007 176.870 -0.036 0.000 1.154 119 L CA -0.810 53.995 54.840 -0.058 0.000 0.964 119 L CB -0.817 41.206 42.059 -0.059 0.000 1.272 119 L HN -0.025 nan 8.230 nan 0.000 0.483 120 P HA 0.007 nan 4.420 nan 0.000 0.263 120 P C -0.285 177.024 177.300 0.015 0.000 1.175 120 P CA 0.445 63.554 63.100 0.015 0.000 0.761 120 P CB 0.666 32.381 31.700 0.025 0.000 0.794 121 E N 1.123 121.342 120.200 0.032 0.000 2.415 121 E HA 0.211 4.561 4.350 -0.000 0.000 0.302 121 E C -0.838 175.801 176.600 0.065 0.000 0.907 121 E CA -0.513 55.911 56.400 0.041 0.000 0.798 121 E CB 0.999 30.727 29.700 0.048 0.000 1.315 121 E HN 0.415 nan 8.360 nan 0.000 0.396 122 T N 0.069 114.655 114.554 0.054 0.000 2.828 122 T HA 0.227 4.577 4.350 -0.000 0.000 0.290 122 T C 0.561 175.317 174.700 0.094 0.000 1.019 122 T CA -0.781 61.356 62.100 0.062 0.000 1.031 122 T CB 1.138 70.030 68.868 0.040 0.000 1.001 122 T HN 0.530 nan 8.240 nan 0.000 0.531 123 c N 3.103 121.766 118.600 0.105 0.000 2.482 123 c HA 0.566 5.136 4.570 -0.000 0.000 0.378 123 c C 0.133 174.297 174.090 0.123 0.000 1.284 123 c CA -0.462 55.961 56.329 0.157 0.000 1.826 123 c CB -1.651 40.930 42.510 0.118 0.000 2.473 123 c HN 0.941 nan 8.230 nan 0.000 0.562 124 N N 4.700 123.488 118.700 0.147 0.000 2.640 124 N HA 0.316 5.056 4.740 -0.000 0.000 0.262 124 N C 0.232 175.771 175.510 0.048 0.000 1.174 124 N CA -0.432 52.638 53.050 0.033 0.000 0.791 124 N CB 0.586 39.029 38.487 -0.072 0.000 1.279 124 N HN 0.749 nan 8.380 nan 0.000 0.535 125 L N 1.507 122.789 121.223 0.099 0.000 2.610 125 L HA 0.080 4.420 4.340 -0.000 0.000 0.232 125 L C 1.899 178.796 176.870 0.045 0.000 1.149 125 L CA 0.316 55.222 54.840 0.110 0.000 0.872 125 L CB -0.105 42.011 42.059 0.095 0.000 0.992 125 L HN 0.344 nan 8.230 nan 0.000 0.447 126 K N 0.760 121.164 120.400 0.008 0.000 2.211 126 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 126 K C 1.988 178.570 176.600 -0.030 0.000 1.047 126 K CA 1.079 57.359 56.287 -0.011 0.000 0.935 126 K CB -0.133 32.354 32.500 -0.022 0.000 0.728 126 K HN 0.386 nan 8.250 nan 0.000 0.452 127 R N -0.135 120.320 120.500 -0.075 0.000 2.237 127 R HA -0.012 4.328 4.340 -0.000 0.000 0.219 127 R C 0.520 176.813 176.300 -0.012 0.000 1.080 127 R CA 0.324 56.354 56.100 -0.117 0.000 0.995 127 R CB -0.059 30.017 30.300 -0.373 0.000 0.875 127 R HN 0.044 nan 8.270 nan 0.000 0.462 128 c N 0.740 119.371 118.600 0.052 0.000 2.273 128 c HA 0.252 4.822 4.570 -0.000 0.000 0.328 128 c C 0.884 175.011 174.090 0.061 0.000 1.275 128 c CA -1.175 55.214 56.329 0.099 0.000 1.704 128 c CB 0.469 43.062 42.510 0.138 0.000 2.326 128 c HN 0.490 nan 8.230 nan 0.000 0.517 129 N N 1.472 120.211 118.700 0.065 0.000 2.187 129 N HA -0.024 4.716 4.740 -0.000 0.000 0.191 129 N C 0.463 175.987 175.510 0.023 0.000 1.057 129 N CA 0.171 53.246 53.050 0.042 0.000 0.913 129 N CB -0.059 38.456 38.487 0.048 0.000 1.089 129 N HN 0.840 nan 8.380 nan 0.000 0.472 130 E N 1.170 121.384 120.200 0.024 0.000 2.343 130 E HA 0.125 4.475 4.350 -0.000 0.000 0.269 130 E C -0.683 175.816 176.600 -0.168 0.000 1.047 130 E CA -0.512 55.834 56.400 -0.090 0.000 0.874 130 E CB 0.662 30.298 29.700 -0.107 0.000 1.033 130 E HN 0.124 nan 8.360 nan 0.000 0.409 131 R N 2.912 123.216 120.500 -0.328 0.000 2.832 131 R HA 0.358 4.698 4.340 -0.000 0.000 0.271 131 R C -1.133 174.803 176.300 -0.608 0.000 0.996 131 R CA -0.857 55.067 56.100 -0.292 0.000 0.977 131 R CB 1.028 31.251 30.300 -0.128 0.000 1.168 131 R HN 0.603 nan 8.270 nan 0.000 0.482 132 Y N 0.047 120.229 120.300 -0.197 0.000 2.349 132 Y HA 0.218 4.768 4.550 -0.000 0.000 0.324 132 Y C 0.556 176.329 175.900 -0.212 0.000 1.005 132 Y CA -0.741 57.196 58.100 -0.272 0.000 1.240 132 Y CB 1.801 39.785 38.460 -0.794 0.000 1.117 132 Y HN 0.557 nan 8.280 nan 0.000 0.463 133 T N 1.446 116.053 114.554 0.089 0.000 2.881 133 T HA 0.800 5.150 4.350 -0.000 0.000 0.278 133 T C -0.112 174.670 174.700 0.135 0.000 0.982 133 T CA -0.788 61.352 62.100 0.066 0.000 0.989 133 T CB 1.582 70.469 68.868 0.031 0.000 1.058 133 T HN 0.573 nan 8.240 nan 0.000 0.529 134 I N -2.099 118.522 120.570 0.085 0.000 2.785 134 I HA 0.697 4.867 4.170 -0.000 0.000 0.302 134 I C 0.676 176.816 176.117 0.038 0.000 1.069 134 I CA -1.380 59.960 61.300 0.066 0.000 1.045 134 I CB 2.377 40.426 38.000 0.081 0.000 1.236 134 I HN 0.505 nan 8.210 nan 0.000 0.429 135 K N 2.787 123.194 120.400 0.012 0.000 2.116 135 K HA 0.135 4.455 4.320 -0.000 0.000 0.203 135 K C 0.483 177.084 176.600 0.003 0.000 1.052 135 K CA 1.563 57.853 56.287 0.004 0.000 0.952 135 K CB 0.121 32.617 32.500 -0.007 0.000 0.729 135 K HN 0.990 nan 8.250 nan 0.000 0.446 136 S N -2.737 112.962 115.700 -0.002 0.000 2.655 136 S HA 0.393 4.863 4.470 -0.000 0.000 0.273 136 S C -1.711 172.874 174.600 -0.024 0.000 1.177 136 S CA -0.702 57.480 58.200 -0.030 0.000 0.918 136 S CB 0.260 63.385 63.200 -0.125 0.000 1.217 136 S HN 0.232 nan 8.310 nan 0.000 0.492 137 Y N -1.482 118.709 120.300 -0.182 0.000 2.609 137 Y HA 0.887 5.437 4.550 0.000 0.000 0.336 137 Y C -1.329 174.514 175.900 -0.095 0.000 1.129 137 Y CA -1.245 56.682 58.100 -0.288 0.000 1.040 137 Y CB 1.242 39.293 38.460 -0.681 0.000 1.310 137 Y HN 0.908 nan 8.280 nan 0.000 0.460 138 V N 2.045 122.009 119.914 0.083 0.000 2.638 138 V HA 0.580 4.700 4.120 -0.000 0.000 0.306 138 V C -0.611 175.612 176.094 0.215 0.000 1.052 138 V CA -0.465 61.899 62.300 0.107 0.000 0.885 138 V CB 1.873 33.736 31.823 0.067 0.000 0.999 138 V HN 1.063 nan 8.190 nan 0.000 0.424 139 S N 6.933 122.738 115.700 0.175 0.000 2.549 139 S HA 0.463 4.932 4.470 -0.000 0.000 0.279 139 S C -0.340 174.144 174.600 -0.193 0.000 1.321 139 S CA -0.553 57.550 58.200 -0.162 0.000 1.054 139 S CB 0.186 63.330 63.200 -0.094 0.000 0.899 139 S HN 0.535 nan 8.310 nan 0.000 0.497 140 I N 7.069 127.438 120.570 -0.336 0.000 2.304 140 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 140 I C -1.946 173.995 176.117 -0.293 0.000 1.018 140 I CA -3.039 58.009 61.300 -0.421 0.000 1.260 140 I CB 0.353 38.127 38.000 -0.377 0.000 1.390 140 I HN 0.458 nan 8.210 nan 0.000 0.475 141 P HA 0.063 nan 4.420 nan 0.000 0.270 141 P C 0.550 177.825 177.300 -0.042 0.000 1.227 141 P CA -0.084 62.898 63.100 -0.197 0.000 0.788 141 P CB 1.071 32.639 31.700 -0.219 0.000 0.926 142 D N 0.489 120.838 120.400 -0.085 0.000 2.178 142 D HA -0.139 4.501 4.640 -0.000 0.000 0.202 142 D C 0.840 176.903 176.300 -0.396 0.000 0.974 142 D CA 1.364 55.224 54.000 -0.235 0.000 0.841 142 D CB -0.289 40.373 40.800 -0.230 0.000 0.953 142 D HN 0.544 nan 8.370 nan 0.000 0.478 143 D N -0.347 119.883 120.400 -0.283 0.000 2.325 143 D HA -0.037 4.603 4.640 -0.000 0.000 0.234 143 D C 0.665 176.983 176.300 0.030 0.000 1.122 143 D CA 0.163 53.986 54.000 -0.295 0.000 0.850 143 D CB 0.115 40.640 40.800 -0.458 0.000 0.921 143 D HN -0.074 nan 8.370 nan 0.000 0.513 144 K N -0.204 120.227 120.400 0.051 0.000 2.564 144 K HA 0.147 4.467 4.320 -0.000 0.000 0.201 144 K C 0.458 177.239 176.600 0.301 0.000 1.086 144 K CA -0.447 55.926 56.287 0.144 0.000 1.062 144 K CB -0.046 32.413 32.500 -0.068 0.000 0.849 144 K HN 0.016 nan 8.250 nan 0.000 0.529 145 F N 1.951 121.914 119.950 0.022 0.000 2.113 145 F HA -0.024 4.503 4.527 0.000 0.000 0.297 145 F C 2.018 177.874 175.800 0.093 0.000 1.103 145 F CA 0.985 58.996 58.000 0.019 0.000 1.248 145 F CB -0.315 38.658 39.000 -0.046 0.000 0.999 145 F HN -0.016 nan 8.300 nan 0.000 0.475 146 K N 0.060 120.607 120.400 0.245 0.000 2.057 146 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 146 K C 2.067 178.743 176.600 0.127 0.000 1.049 146 K CA 1.596 57.872 56.287 -0.019 0.000 0.931 146 K CB -0.285 31.934 32.500 -0.469 0.000 0.714 146 K HN 0.299 nan 8.250 nan 0.000 0.440 147 E N 0.907 121.216 120.200 0.182 0.000 2.031 147 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 147 E C 2.009 178.811 176.600 0.336 0.000 0.994 147 E CA 1.141 57.712 56.400 0.285 0.000 0.800 147 E CB -0.113 29.788 29.700 0.334 0.000 0.752 147 E HN 0.270 nan 8.360 nan 0.000 0.447 148 A N 1.290 124.318 122.820 0.346 0.000 1.903 148 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 148 A C 2.187 179.918 177.584 0.245 0.000 1.191 148 A CA 1.559 53.784 52.037 0.314 0.000 0.638 148 A CB -0.805 18.315 19.000 0.201 0.000 0.823 148 A HN 0.382 nan 8.150 nan 0.000 0.451 149 L N -0.739 120.643 121.223 0.264 0.000 2.017 149 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 149 L C 2.535 179.620 176.870 0.359 0.000 1.073 149 L CA 2.266 57.337 54.840 0.384 0.000 0.745 149 L CB -1.181 41.181 42.059 0.505 0.000 0.894 149 L HN 0.494 nan 8.230 nan 0.000 0.432 150 R N -1.027 119.481 120.500 0.014 0.000 2.075 150 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 150 R C 1.986 177.989 176.300 -0.496 0.000 1.126 150 R CA 1.833 57.568 56.100 -0.609 0.000 0.963 150 R CB -0.495 29.204 30.300 -1.002 0.000 0.858 150 R HN 0.449 nan 8.270 nan 0.000 0.435 151 Y N -1.599 118.778 120.300 0.130 0.000 2.498 151 Y HA 0.279 4.829 4.550 0.000 0.000 0.259 151 Y C 1.674 177.681 175.900 0.178 0.000 1.086 151 Y CA -0.110 58.083 58.100 0.155 0.000 1.287 151 Y CB 0.541 39.063 38.460 0.105 0.000 1.146 151 Y HN -0.096 nan 8.280 nan 0.000 0.523 152 L N -1.371 119.985 121.223 0.222 0.000 2.349 152 L HA 0.500 4.840 4.340 -0.000 0.000 0.200 152 L C 0.926 177.784 176.870 -0.019 0.000 1.064 152 L CA 0.685 55.512 54.840 -0.021 0.000 0.821 152 L CB 0.199 42.201 42.059 -0.096 0.000 1.027 152 L HN 0.296 nan 8.230 nan 0.000 0.476 153 G N -0.659 108.193 108.800 0.087 0.000 2.343 153 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.465 153 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.465 153 G C -2.989 171.870 174.900 -0.069 0.000 1.282 153 G CA -1.202 43.800 45.100 -0.163 0.000 0.996 153 G HN -0.190 nan 8.290 nan 0.000 0.521 154 P HA 0.307 nan 4.420 nan 0.000 0.263 154 P C -0.086 177.211 177.300 -0.005 0.000 1.175 154 P CA 0.352 63.441 63.100 -0.018 0.000 0.761 154 P CB 0.265 31.933 31.700 -0.054 0.000 0.794 155 I N 1.200 121.774 120.570 0.006 0.000 2.404 155 I HA 0.208 4.378 4.170 -0.000 0.000 0.293 155 I C 0.678 176.790 176.117 -0.008 0.000 0.992 155 I CA -0.740 60.535 61.300 -0.041 0.000 1.149 155 I CB 1.684 39.568 38.000 -0.194 0.000 1.315 155 I HN 0.222 nan 8.210 nan 0.000 0.446 156 S N 7.612 123.362 115.700 0.084 0.000 2.488 156 S HA 0.537 5.007 4.470 -0.000 0.000 0.278 156 S C -0.430 174.200 174.600 0.050 0.000 1.259 156 S CA -0.404 57.859 58.200 0.105 0.000 1.061 156 S CB -0.121 63.231 63.200 0.254 0.000 0.910 156 S HN 0.502 nan 8.310 nan 0.000 0.491 157 I N 1.884 122.444 120.570 -0.016 0.000 2.769 157 I HA 0.651 4.821 4.170 -0.000 0.000 0.298 157 I C -0.119 175.978 176.117 -0.034 0.000 1.128 157 I CA -0.990 60.286 61.300 -0.040 0.000 1.031 157 I CB 2.205 40.143 38.000 -0.104 0.000 1.235 157 I HN 0.548 nan 8.210 nan 0.000 0.423 158 S N 5.224 120.923 115.700 -0.002 0.000 2.585 158 S HA 0.686 5.156 4.470 -0.000 0.000 0.273 158 S C -0.366 174.219 174.600 -0.025 0.000 1.339 158 S CA -0.496 57.697 58.200 -0.012 0.000 1.028 158 S CB 1.514 64.732 63.200 0.030 0.000 0.906 158 S HN 0.772 nan 8.310 nan 0.000 0.528 159 I N -0.200 120.342 120.570 -0.048 0.000 3.095 159 I HA 0.638 4.808 4.170 -0.000 0.000 0.310 159 I C -1.271 174.799 176.117 -0.077 0.000 1.196 159 I CA -1.334 59.929 61.300 -0.062 0.000 0.985 159 I CB 1.973 39.910 38.000 -0.105 0.000 1.250 159 I HN 0.846 nan 8.210 nan 0.000 0.446 160 A N 5.264 128.029 122.820 -0.091 0.000 2.540 160 A HA 0.790 5.110 4.320 -0.000 0.000 0.340 160 A C -0.221 177.248 177.584 -0.191 0.000 1.424 160 A CA -0.320 51.667 52.037 -0.083 0.000 0.940 160 A CB 0.097 19.088 19.000 -0.014 0.000 1.149 160 A HN 0.778 nan 8.150 nan 0.000 0.505 161 A N 2.351 124.989 122.820 -0.303 0.000 2.354 161 A HA 0.682 5.002 4.320 -0.000 0.000 0.269 161 A C 0.786 178.312 177.584 -0.096 0.000 1.109 161 A CA 0.264 51.992 52.037 -0.514 0.000 0.800 161 A CB 0.190 18.808 19.000 -0.637 0.000 1.045 161 A HN 1.513 nan 8.150 nan 0.000 0.489 162 S N 1.023 116.782 115.700 0.099 0.000 2.726 162 S HA 0.457 4.927 4.470 -0.000 0.000 0.308 162 S C 0.221 174.995 174.600 0.291 0.000 1.115 162 S CA -0.483 57.837 58.200 0.200 0.000 0.965 162 S CB 0.964 64.309 63.200 0.240 0.000 1.145 162 S HN 0.561 nan 8.310 nan 0.000 0.532 163 D N 1.394 121.944 120.400 0.251 0.000 2.160 163 D HA -0.166 4.474 4.640 -0.000 0.000 0.189 163 D C 1.311 177.888 176.300 0.462 0.000 1.003 163 D CA 2.273 56.454 54.000 0.302 0.000 0.846 163 D CB -0.828 40.145 40.800 0.288 0.000 0.949 163 D HN 0.741 nan 8.370 nan 0.000 0.446 164 D N -0.385 120.288 120.400 0.456 0.000 2.116 164 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 164 D C 1.835 178.508 176.300 0.623 0.000 0.998 164 D CA 0.684 54.992 54.000 0.513 0.000 0.836 164 D CB -0.484 40.560 40.800 0.407 0.000 0.951 164 D HN 0.198 nan 8.370 nan 0.000 0.449 165 F N 1.177 121.401 119.950 0.457 0.000 2.154 165 F HA -0.269 4.258 4.527 0.000 0.000 0.301 165 F C 2.223 178.418 175.800 0.660 0.000 1.087 165 F CA 1.528 59.786 58.000 0.432 0.000 1.274 165 F CB -0.128 39.039 39.000 0.277 0.000 1.009 165 F HN -0.034 nan 8.300 nan 0.000 0.485 166 A N -0.112 123.131 122.820 0.705 0.000 1.858 166 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 166 A C 2.014 179.843 177.584 0.408 0.000 1.190 166 A CA 1.669 53.999 52.037 0.487 0.000 0.617 166 A CB -1.548 17.408 19.000 -0.072 0.000 0.827 166 A HN 0.422 nan 8.150 nan 0.000 0.443 167 F N -1.649 118.510 119.950 0.348 0.000 2.546 167 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 167 F C 1.032 176.921 175.800 0.148 0.000 1.120 167 F CA 0.337 58.465 58.000 0.214 0.000 1.456 167 F CB -0.563 38.531 39.000 0.157 0.000 1.088 167 F HN 0.329 nan 8.300 nan 0.000 0.572 168 Y N 1.934 122.334 120.300 0.167 0.000 2.810 168 Y HA -0.038 4.513 4.550 0.000 0.000 0.332 168 Y C 0.983 176.596 175.900 -0.479 0.000 1.243 168 Y CA 0.223 58.224 58.100 -0.165 0.000 1.537 168 Y CB 0.239 38.464 38.460 -0.392 0.000 1.265 168 Y HN -0.004 nan 8.280 nan 0.000 0.572 169 R N 4.065 123.987 120.500 -0.963 0.000 2.563 169 R HA 0.308 4.648 4.340 -0.000 0.000 0.443 169 R C -0.369 175.424 176.300 -0.844 0.000 0.956 169 R CA 0.161 55.786 56.100 -0.791 0.000 1.141 169 R CB 0.739 30.843 30.300 -0.328 0.000 1.553 169 R HN 0.971 nan 8.270 nan 0.000 0.577 170 G N -0.547 107.407 108.800 -1.410 0.000 2.406 170 G HA2 0.281 4.241 3.960 -0.000 0.000 0.680 170 G HA3 0.281 4.241 3.960 -0.000 0.000 0.680 170 G C 0.069 174.811 174.900 -0.264 0.000 1.338 170 G CA -0.400 44.259 45.100 -0.735 0.000 0.941 170 G HN 0.502 nan 8.290 nan 0.000 0.633 171 G N -0.492 108.281 108.800 -0.045 0.000 2.498 171 G HA2 0.243 4.203 3.960 -0.000 0.000 0.245 171 G HA3 0.243 4.203 3.960 -0.000 0.000 0.245 171 G C 0.113 175.145 174.900 0.220 0.000 1.204 171 G CA 0.454 45.601 45.100 0.078 0.000 0.933 171 G HN 2.110 nan 8.290 nan 0.000 0.574 172 F N 1.710 121.698 119.950 0.063 0.000 2.390 172 F HA 0.626 5.153 4.527 -0.000 0.000 0.361 172 F C 0.507 176.385 175.800 0.131 0.000 1.124 172 F CA -0.856 57.158 58.000 0.023 0.000 1.149 172 F CB 0.424 39.362 39.000 -0.104 0.000 1.160 172 F HN 0.573 nan 8.300 nan 0.000 0.501 173 Y N 7.133 127.136 120.300 -0.495 0.000 2.650 173 Y HA 0.068 4.618 4.550 -0.000 0.000 0.342 173 Y C 0.701 176.417 175.900 -0.306 0.000 1.110 173 Y CA -0.328 57.549 58.100 -0.372 0.000 1.438 173 Y CB 0.340 38.498 38.460 -0.503 0.000 1.181 173 Y HN 0.698 nan 8.280 nan 0.000 0.526 174 D N 2.867 122.956 120.400 -0.518 0.000 2.431 174 D HA 0.181 4.821 4.640 -0.000 0.000 0.213 174 D C 0.649 176.648 176.300 -0.503 0.000 1.130 174 D CA -0.065 53.731 54.000 -0.339 0.000 0.834 174 D CB 0.079 40.871 40.800 -0.015 0.000 0.985 174 D HN 0.568 nan 8.370 nan 0.000 0.504 175 G N -0.129 107.993 108.800 -1.130 0.000 2.502 175 G HA2 0.407 4.367 3.960 -0.000 0.000 0.305 175 G HA3 0.407 4.367 3.960 -0.000 0.000 0.305 175 G C -0.261 174.481 174.900 -0.264 0.000 1.190 175 G CA -0.667 44.106 45.100 -0.544 0.000 0.933 175 G HN 0.031 nan 8.290 nan 0.000 0.503 176 E N -1.196 119.030 120.200 0.044 0.000 2.374 176 E HA 0.267 4.617 4.350 -0.000 0.000 0.260 176 E C -0.188 176.555 176.600 0.239 0.000 1.101 176 E CA -0.388 56.081 56.400 0.114 0.000 0.907 176 E CB 1.085 30.851 29.700 0.110 0.000 1.014 176 E HN 0.308 nan 8.360 nan 0.000 0.427 177 c N 1.276 119.992 118.600 0.193 0.000 2.345 177 c HA 0.477 5.047 4.570 -0.000 0.000 0.369 177 c C 1.048 175.221 174.090 0.138 0.000 1.273 177 c CA -0.537 55.910 56.329 0.197 0.000 2.310 177 c CB 0.592 43.193 42.510 0.152 0.000 2.219 177 c HN 0.821 nan 8.230 nan 0.000 0.587 178 G N 0.170 109.024 108.800 0.090 0.000 2.539 178 G HA2 0.440 4.400 3.960 -0.000 0.000 0.258 178 G HA3 0.440 4.400 3.960 -0.000 0.000 0.258 178 G C 0.859 175.791 174.900 0.053 0.000 1.202 178 G CA 0.372 45.507 45.100 0.059 0.000 0.851 178 G HN 1.107 nan 8.290 nan 0.000 0.556 179 A N 1.022 123.872 122.820 0.049 0.000 1.892 179 A HA 0.362 4.682 4.320 -0.000 0.000 0.218 179 A C 1.579 179.184 177.584 0.036 0.000 1.188 179 A CA 2.323 54.385 52.037 0.043 0.000 0.631 179 A CB -0.480 18.543 19.000 0.039 0.000 0.822 179 A HN 1.877 nan 8.150 nan 0.000 0.447 180 A N -1.748 121.090 122.820 0.029 0.000 2.569 180 A HA 0.669 4.989 4.320 -0.000 0.000 0.290 180 A C -3.058 174.536 177.584 0.017 0.000 1.136 180 A CA -1.698 50.355 52.037 0.025 0.000 0.710 180 A CB 0.860 19.876 19.000 0.026 0.000 1.303 180 A HN 0.074 nan 8.150 nan 0.000 0.413 181 P HA 0.229 nan 4.420 nan 0.000 0.276 181 P C -0.854 176.455 177.300 0.014 0.000 1.243 181 P CA 0.165 63.273 63.100 0.014 0.000 0.768 181 P CB 0.664 32.380 31.700 0.027 0.000 0.856 182 N N 0.921 119.632 118.700 0.018 0.000 1.997 182 N HA 0.073 4.813 4.740 -0.000 0.000 0.225 182 N C -0.673 174.904 175.510 0.111 0.000 1.383 182 N CA -0.193 52.880 53.050 0.039 0.000 0.770 182 N CB -0.163 38.342 38.487 0.031 0.000 1.178 182 N HN 0.456 nan 8.380 nan 0.000 0.515 183 H N -0.009 119.026 119.070 -0.058 0.000 3.037 183 H HA 0.776 5.332 4.556 -0.000 0.000 0.336 183 H C -1.909 173.370 175.328 -0.081 0.000 1.323 183 H CA -0.289 55.719 56.048 -0.067 0.000 1.159 183 H CB 1.643 31.326 29.762 -0.131 0.000 1.882 183 H HN 0.276 nan 8.280 nan 0.000 0.535 184 A N 2.498 124.943 122.820 -0.626 0.000 2.386 184 A HA 0.791 5.111 4.320 -0.000 0.000 0.311 184 A C -0.844 176.402 177.584 -0.565 0.000 1.068 184 A CA 0.090 51.886 52.037 -0.402 0.000 0.743 184 A CB 0.817 19.699 19.000 -0.197 0.000 1.258 184 A HN 1.068 nan 8.150 nan 0.000 0.429 185 V N -0.817 118.913 119.914 -0.306 0.000 3.076 185 V HA 0.782 4.902 4.120 -0.000 0.000 0.311 185 V C -0.928 175.100 176.094 -0.110 0.000 1.346 185 V CA -0.962 61.194 62.300 -0.240 0.000 1.056 185 V CB 1.471 33.184 31.823 -0.185 0.000 1.093 185 V HN 0.741 nan 8.190 nan 0.000 0.468 186 I N 1.227 121.765 120.570 -0.054 0.000 2.447 186 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 186 I C -0.756 175.402 176.117 0.068 0.000 1.023 186 I CA -0.512 60.793 61.300 0.008 0.000 1.083 186 I CB 1.864 39.880 38.000 0.027 0.000 1.245 186 I HN 0.452 nan 8.210 nan 0.000 0.434 187 L N 6.643 127.897 121.223 0.052 0.000 2.369 187 L HA 0.125 4.465 4.340 -0.000 0.000 0.279 187 L C 1.132 178.124 176.870 0.203 0.000 1.108 187 L CA -0.156 54.752 54.840 0.113 0.000 0.852 187 L CB 0.954 43.011 42.059 -0.003 0.000 1.169 187 L HN 0.623 nan 8.230 nan 0.000 0.452 188 V N -0.073 120.019 119.914 0.297 0.000 3.528 188 V HA 0.669 4.789 4.120 -0.000 0.000 0.294 188 V C 0.628 176.990 176.094 0.446 0.000 1.404 188 V CA 0.532 63.055 62.300 0.372 0.000 1.065 188 V CB 0.018 32.056 31.823 0.359 0.000 0.904 188 V HN 0.846 nan 8.190 nan 0.000 0.435 189 G N 0.021 109.065 108.800 0.406 0.000 2.323 189 G HA2 0.474 4.434 3.960 -0.000 0.000 0.291 189 G HA3 0.474 4.434 3.960 -0.000 0.000 0.291 189 G C -1.601 173.563 174.900 0.441 0.000 1.278 189 G CA -0.199 45.101 45.100 0.333 0.000 0.860 189 G HN 0.841 nan 8.290 nan 0.000 0.504 190 Y N -2.024 118.355 120.300 0.132 0.000 2.644 190 Y HA 0.915 5.465 4.550 0.000 0.000 0.338 190 Y C 0.317 176.044 175.900 -0.287 0.000 1.119 190 Y CA -0.798 57.261 58.100 -0.069 0.000 1.060 190 Y CB 1.525 39.902 38.460 -0.139 0.000 1.294 190 Y HN 1.503 nan 8.280 nan 0.000 0.472 191 G N 0.757 109.202 108.800 -0.592 0.000 2.606 191 G HA2 0.553 4.513 3.960 -0.000 0.000 0.300 191 G HA3 0.553 4.513 3.960 -0.000 0.000 0.300 191 G C -2.257 172.094 174.900 -0.915 0.000 1.360 191 G CA -1.095 43.541 45.100 -0.774 0.000 0.783 191 G HN 0.758 nan 8.290 nan 0.000 0.484 192 M N 0.327 119.682 119.600 -0.408 0.000 2.378 192 M HA 0.568 5.048 4.480 -0.000 0.000 0.289 192 M C -1.779 174.605 176.300 0.140 0.000 1.136 192 M CA -0.580 54.617 55.300 -0.173 0.000 0.917 192 M CB 2.260 34.669 32.600 -0.318 0.000 1.669 192 M HN 0.593 nan 8.290 nan 0.000 0.461 193 K N 1.995 122.567 120.400 0.287 0.000 2.466 193 K HA 0.580 4.900 4.320 -0.000 0.000 0.260 193 K C -1.677 175.010 176.600 0.144 0.000 1.011 193 K CA -0.804 55.617 56.287 0.223 0.000 0.871 193 K CB 2.176 34.845 32.500 0.281 0.000 1.404 193 K HN 0.601 nan 8.250 nan 0.000 0.450 205 K N 1.312 121.737 120.400 0.041 0.000 2.249 205 K HA 0.435 4.755 4.320 -0.000 0.000 0.280 205 K C -1.127 175.481 176.600 0.013 0.000 1.033 205 K CA -0.483 55.779 56.287 -0.042 0.000 0.946 205 K CB 0.794 33.202 32.500 -0.152 0.000 1.005 205 K HN 0.431 nan 8.250 nan 0.000 0.469 206 F N 3.653 123.490 119.950 -0.190 0.000 2.553 206 F HA 0.305 4.832 4.527 -0.000 0.000 0.335 206 F C -1.408 174.375 175.800 -0.029 0.000 1.148 206 F CA -0.811 57.187 58.000 -0.003 0.000 0.963 206 F CB 0.705 39.792 39.000 0.145 0.000 1.217 206 F HN 0.408 nan 8.300 nan 0.000 0.441 207 Y N 5.848 125.901 120.300 -0.411 0.000 2.320 207 Y HA 0.519 5.069 4.550 0.000 0.000 0.324 207 Y C -0.610 174.964 175.900 -0.542 0.000 1.190 207 Y CA -0.472 57.390 58.100 -0.396 0.000 1.215 207 Y CB 1.070 39.332 38.460 -0.331 0.000 1.221 207 Y HN 0.588 nan 8.280 nan 0.000 0.486 208 Y N -1.306 118.845 120.300 -0.250 0.000 2.609 208 Y HA 0.639 5.189 4.550 -0.000 0.000 0.336 208 Y C -1.971 173.881 175.900 -0.079 0.000 1.129 208 Y CA -2.352 55.634 58.100 -0.190 0.000 1.040 208 Y CB 0.942 39.389 38.460 -0.021 0.000 1.310 208 Y HN 0.499 nan 8.280 nan 0.000 0.460 209 Y N 1.676 122.163 120.300 0.312 0.000 2.376 209 Y HA 0.652 5.202 4.550 -0.000 0.000 0.325 209 Y C -0.095 176.040 175.900 0.392 0.000 1.199 209 Y CA -0.995 57.288 58.100 0.306 0.000 1.206 209 Y CB 1.629 40.245 38.460 0.260 0.000 1.229 209 Y HN 0.452 nan 8.280 nan 0.000 0.480 210 I N 4.255 125.147 120.570 0.538 0.000 2.354 210 I HA 0.350 4.520 4.170 -0.000 0.000 0.292 210 I C -0.746 175.608 176.117 0.394 0.000 0.989 210 I CA -0.326 61.236 61.300 0.437 0.000 1.188 210 I CB 1.117 39.322 38.000 0.342 0.000 1.342 210 I HN 0.372 nan 8.210 nan 0.000 0.457 211 I N 6.372 127.172 120.570 0.383 0.000 2.436 211 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 211 I C -0.196 176.120 176.117 0.333 0.000 1.010 211 I CA -0.768 60.717 61.300 0.307 0.000 1.098 211 I CB 2.008 40.153 38.000 0.242 0.000 1.266 211 I HN 0.521 nan 8.210 nan 0.000 0.434 212 K N 5.459 125.981 120.400 0.202 0.000 2.211 212 K HA 0.319 4.639 4.320 -0.000 0.000 0.275 212 K C -0.826 175.665 176.600 -0.183 0.000 1.024 212 K CA -0.425 55.798 56.287 -0.107 0.000 0.887 212 K CB 1.098 33.578 32.500 -0.034 0.000 1.084 212 K HN 0.489 nan 8.250 nan 0.000 0.463 213 N N 0.664 119.184 118.700 -0.300 0.000 2.459 213 N HA 0.200 4.940 4.740 -0.000 0.000 0.288 213 N C -0.825 174.400 175.510 -0.474 0.000 1.186 213 N CA -0.548 52.216 53.050 -0.476 0.000 0.917 213 N CB 1.658 39.644 38.487 -0.834 0.000 1.219 213 N HN 0.497 nan 8.380 nan 0.000 0.525 214 S N 0.241 115.591 115.700 -0.583 0.000 2.449 214 S HA 0.277 4.747 4.470 -0.000 0.000 0.237 214 S C -0.532 173.878 174.600 -0.316 0.000 1.214 214 S CA -0.688 57.230 58.200 -0.470 0.000 1.226 214 S CB -0.539 62.333 63.200 -0.548 0.000 0.904 214 S HN 0.534 nan 8.310 nan 0.000 0.490 215 W N 1.992 123.066 121.300 -0.376 0.000 2.862 215 W HA 0.593 5.253 4.660 -0.000 0.000 0.426 215 W C 1.071 177.490 176.519 -0.167 0.000 0.950 215 W CA -0.662 56.488 57.345 -0.324 0.000 2.150 215 W CB -0.589 28.603 29.460 -0.447 0.000 1.161 215 W HN 0.755 nan 8.180 nan 0.000 0.696 216 G N 0.982 109.797 108.800 0.024 0.000 2.814 216 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.677 216 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.677 216 G C 0.871 175.835 174.900 0.105 0.000 1.429 216 G CA -0.045 45.080 45.100 0.041 0.000 0.868 216 G HN 0.279 nan 8.290 nan 0.000 0.553 217 S N -0.909 114.838 115.700 0.078 0.000 2.461 217 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 217 S C 1.493 176.153 174.600 0.101 0.000 1.005 217 S CA 1.615 59.870 58.200 0.093 0.000 0.942 217 S CB 0.078 63.319 63.200 0.069 0.000 0.776 217 S HN 0.611 nan 8.310 nan 0.000 0.514 218 D N 0.665 121.124 120.400 0.098 0.000 2.221 218 D HA -0.024 4.616 4.640 -0.000 0.000 0.204 218 D C 0.248 176.621 176.300 0.123 0.000 0.982 218 D CA 0.620 54.670 54.000 0.082 0.000 0.857 218 D CB -0.250 40.589 40.800 0.066 0.000 0.934 218 D HN 0.663 nan 8.370 nan 0.000 0.475 219 W N 1.391 122.702 121.300 0.018 0.000 2.261 219 W HA 0.394 5.054 4.660 -0.000 0.000 0.323 219 W C 1.237 177.748 176.519 -0.013 0.000 1.243 219 W CA 0.925 58.294 57.345 0.040 0.000 1.210 219 W CB 0.583 30.150 29.460 0.177 0.000 1.149 219 W HN 0.250 nan 8.180 nan 0.000 0.562 220 G N 3.495 111.620 108.800 -1.124 0.000 2.552 220 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.265 220 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.265 220 G C -0.477 174.082 174.900 -0.569 0.000 1.234 220 G CA 0.155 44.522 45.100 -1.221 0.000 0.944 220 G HN 0.747 nan 8.290 nan 0.000 0.568 221 E N 1.508 121.561 120.200 -0.246 0.000 1.986 221 E HA 0.461 4.811 4.350 -0.000 0.000 0.264 221 E C 1.123 177.795 176.600 0.120 0.000 1.023 221 E CA 0.594 56.956 56.400 -0.063 0.000 0.834 221 E CB -0.317 29.389 29.700 0.009 0.000 1.111 221 E HN 2.021 nan 8.360 nan 0.000 0.417 222 G N 2.968 111.818 108.800 0.084 0.000 2.233 222 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.270 222 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.270 222 G C 0.843 175.879 174.900 0.227 0.000 1.011 222 G CA 0.371 45.571 45.100 0.167 0.000 0.762 222 G HN 1.128 nan 8.290 nan 0.000 0.511 223 G N -3.131 105.785 108.800 0.192 0.000 2.192 223 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.193 223 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.193 223 G C 0.116 175.039 174.900 0.039 0.000 0.999 223 G CA 0.379 45.547 45.100 0.113 0.000 0.659 223 G HN 1.161 nan 8.290 nan 0.000 0.503 224 Y N -0.569 119.890 120.300 0.266 0.000 2.587 224 Y HA 0.831 5.380 4.550 -0.000 0.000 0.337 224 Y C 0.291 176.325 175.900 0.223 0.000 1.065 224 Y CA -1.075 57.178 58.100 0.255 0.000 1.126 224 Y CB 1.952 40.510 38.460 0.162 0.000 1.279 224 Y HN 0.228 nan 8.280 nan 0.000 0.489 225 I N 1.538 122.330 120.570 0.371 0.000 2.686 225 I HA 0.424 4.594 4.170 -0.000 0.000 0.295 225 I C -1.669 174.534 176.117 0.143 0.000 1.114 225 I CA -0.807 60.569 61.300 0.127 0.000 1.038 225 I CB 1.543 39.453 38.000 -0.149 0.000 1.238 225 I HN 0.615 nan 8.210 nan 0.000 0.420 226 N N 8.151 126.885 118.700 0.057 0.000 2.419 226 N HA 0.508 5.247 4.740 -0.000 0.000 0.277 226 N C -1.336 174.240 175.510 0.110 0.000 1.006 226 N CA -0.265 52.853 53.050 0.114 0.000 0.923 226 N CB 2.046 40.470 38.487 -0.106 0.000 1.140 226 N HN 0.465 nan 8.380 nan 0.000 0.488 227 L N 0.915 122.286 121.223 0.246 0.000 2.333 227 L HA 0.346 4.686 4.340 -0.000 0.000 0.280 227 L C 0.753 177.781 176.870 0.264 0.000 1.004 227 L CA -0.778 54.215 54.840 0.255 0.000 0.820 227 L CB 2.086 44.306 42.059 0.268 0.000 1.247 227 L HN 0.418 nan 8.230 nan 0.000 0.416 228 E N 1.914 122.236 120.200 0.203 0.000 2.465 228 E HA 0.074 4.424 4.350 -0.000 0.000 0.260 228 E C -0.551 176.069 176.600 0.033 0.000 0.980 228 E CA 0.381 56.792 56.400 0.018 0.000 0.927 228 E CB 0.942 30.723 29.700 0.135 0.000 0.934 228 E HN 0.585 nan 8.360 nan 0.000 0.459 229 T N 2.513 117.001 114.554 -0.110 0.000 2.693 229 T HA 0.295 4.645 4.350 -0.000 0.000 0.278 229 T C -1.301 173.306 174.700 -0.154 0.000 0.994 229 T CA -0.575 61.462 62.100 -0.106 0.000 1.033 229 T CB 0.924 69.638 68.868 -0.257 0.000 1.342 229 T HN 0.623 nan 8.240 nan 0.000 0.538 230 D N -0.270 119.998 120.400 -0.221 0.000 2.494 230 D HA 0.346 4.986 4.640 -0.000 0.000 0.259 230 D C 0.971 176.833 176.300 -0.730 0.000 1.109 230 D CA -0.655 53.138 54.000 -0.344 0.000 1.040 230 D CB 0.257 40.911 40.800 -0.242 0.000 1.175 230 D HN 0.566 nan 8.370 nan 0.000 0.584 231 E N -0.654 118.886 120.200 -1.100 0.000 2.110 231 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 231 E C 0.898 177.058 176.600 -0.733 0.000 0.988 231 E CA 0.873 56.507 56.400 -1.278 0.000 0.804 231 E CB -0.003 29.090 29.700 -1.011 0.000 0.745 231 E HN 0.324 nan 8.360 nan 0.000 0.458 232 N N -0.435 117.847 118.700 -0.697 0.000 2.494 232 N HA -0.060 4.680 4.740 -0.000 0.000 0.182 232 N C 1.156 176.246 175.510 -0.700 0.000 1.076 232 N CA 1.088 53.636 53.050 -0.836 0.000 0.908 232 N CB 0.334 37.929 38.487 -1.488 0.000 0.967 232 N HN 0.346 nan 8.380 nan 0.000 0.449 233 G N -0.084 108.410 108.800 -0.510 0.000 2.148 233 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 233 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 233 G C 0.770 175.699 174.900 0.048 0.000 0.981 233 G CA 0.457 45.421 45.100 -0.226 0.000 0.670 233 G HN 0.500 nan 8.290 nan 0.000 0.528 234 Y N 0.309 120.516 120.300 -0.155 0.000 2.220 234 Y HA 0.069 4.619 4.550 -0.000 0.000 0.291 234 Y C 1.994 177.821 175.900 -0.122 0.000 1.129 234 Y CA 0.871 58.874 58.100 -0.162 0.000 1.161 234 Y CB 0.093 38.469 38.460 -0.139 0.000 0.997 234 Y HN 0.283 nan 8.280 nan 0.000 0.522 235 K N 2.394 122.840 120.400 0.077 0.000 2.447 235 K HA -0.015 4.305 4.320 -0.000 0.000 0.281 235 K C -0.880 175.781 176.600 0.102 0.000 1.031 235 K CA 0.357 56.679 56.287 0.058 0.000 1.019 235 K CB 0.279 32.796 32.500 0.029 0.000 0.918 235 K HN 0.050 nan 8.250 nan 0.000 0.476 236 K N 3.659 124.107 120.400 0.081 0.000 2.592 236 K HA 0.138 4.458 4.320 -0.000 0.000 0.212 236 K C -1.073 175.596 176.600 0.116 0.000 1.013 236 K CA -0.448 55.900 56.287 0.101 0.000 1.034 236 K CB 1.548 34.056 32.500 0.013 0.000 1.292 236 K HN 0.599 nan 8.250 nan 0.000 0.521 237 T N 0.519 115.170 114.554 0.162 0.000 2.940 237 T HA -0.062 4.288 4.350 -0.000 0.000 0.309 237 T C 0.750 175.548 174.700 0.163 0.000 1.056 237 T CA 0.080 62.281 62.100 0.168 0.000 1.137 237 T CB 0.435 69.430 68.868 0.210 0.000 0.976 237 T HN 0.782 nan 8.240 nan 0.000 0.547 238 c N 2.660 121.350 118.600 0.150 0.000 4.297 238 c HA -0.233 4.337 4.570 -0.000 0.000 0.290 238 c C 1.282 175.416 174.090 0.074 0.000 1.444 238 c CA 0.603 57.005 56.329 0.121 0.000 1.982 238 c CB -3.040 39.558 42.510 0.147 0.000 1.276 238 c HN 1.250 nan 8.230 nan 0.000 0.797 239 S N -2.255 113.490 115.700 0.075 0.000 3.698 239 S HA -0.304 4.166 4.470 -0.000 0.000 0.338 239 S C 0.882 175.521 174.600 0.065 0.000 1.089 239 S CA 1.060 59.295 58.200 0.058 0.000 0.991 239 S CB -1.944 61.282 63.200 0.044 0.000 0.909 239 S HN 1.221 nan 8.310 nan 0.000 0.485 240 I N -0.630 119.992 120.570 0.088 0.000 2.163 240 I HA -0.078 4.092 4.170 -0.000 0.000 0.243 240 I C 2.386 178.586 176.117 0.139 0.000 1.085 240 I CA 1.843 63.199 61.300 0.093 0.000 1.347 240 I CB -1.227 36.833 38.000 0.100 0.000 1.044 240 I HN 0.358 nan 8.210 nan 0.000 0.408 241 G N 0.885 109.834 108.800 0.248 0.000 2.432 241 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.219 241 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.219 241 G C 1.468 176.478 174.900 0.183 0.000 1.135 241 G CA 1.384 46.739 45.100 0.425 0.000 0.767 241 G HN 0.467 nan 8.290 nan 0.000 0.550 242 T N 1.050 115.664 114.554 0.100 0.000 2.464 242 T HA -0.185 4.164 4.350 -0.000 0.000 0.245 242 T C 0.870 175.600 174.700 0.049 0.000 1.298 242 T CA 1.528 63.666 62.100 0.064 0.000 1.152 242 T CB -0.273 68.630 68.868 0.059 0.000 0.854 242 T HN 0.280 nan 8.240 nan 0.000 0.428 243 E N 1.556 121.794 120.200 0.063 0.000 2.200 243 E HA 0.621 4.971 4.350 -0.000 0.000 0.283 243 E C -0.614 175.950 176.600 -0.060 0.000 1.015 243 E CA -0.270 56.173 56.400 0.072 0.000 0.819 243 E CB 1.421 31.275 29.700 0.256 0.000 1.081 243 E HN 0.502 nan 8.360 nan 0.000 0.397 244 A N 4.189 126.791 122.820 -0.364 0.000 2.499 244 A HA 0.586 4.906 4.320 -0.000 0.000 0.280 244 A C -1.586 175.605 177.584 -0.655 0.000 1.135 244 A CA -0.638 51.147 52.037 -0.421 0.000 0.744 244 A CB 0.426 19.119 19.000 -0.511 0.000 1.213 244 A HN 0.508 nan 8.150 nan 0.000 0.434 245 Y N 0.622 120.937 120.300 0.026 0.000 2.512 245 Y HA 0.625 5.175 4.550 -0.000 0.000 0.348 245 Y C -0.073 175.832 175.900 0.007 0.000 0.990 245 Y CA -0.983 57.167 58.100 0.084 0.000 1.033 245 Y CB 2.549 41.176 38.460 0.278 0.000 1.259 245 Y HN 0.408 nan 8.280 nan 0.000 0.461 246 V N 4.336 124.296 119.914 0.076 0.000 2.604 246 V HA 0.528 4.648 4.120 -0.000 0.000 0.305 246 V C -2.450 173.538 176.094 -0.177 0.000 1.043 246 V CA -2.205 60.069 62.300 -0.044 0.000 0.888 246 V CB 2.145 33.936 31.823 -0.053 0.000 0.995 246 V HN 0.517 nan 8.190 nan 0.000 0.429 247 P HA 0.480 nan 4.420 nan 0.000 0.286 247 P C -1.555 175.661 177.300 -0.139 0.000 1.261 247 P CA -0.549 62.379 63.100 -0.287 0.000 0.821 247 P CB 1.703 33.268 31.700 -0.224 0.000 1.013 248 L N 2.664 123.826 121.223 -0.102 0.000 2.365 248 L HA 0.476 4.816 4.340 -0.000 0.000 0.273 248 L C 0.474 177.325 176.870 -0.033 0.000 1.000 248 L CA -0.675 54.128 54.840 -0.062 0.000 0.819 248 L CB 1.080 43.109 42.059 -0.051 0.000 1.284 248 L HN 0.323 nan 8.230 nan 0.000 0.418 249 L N 0.000 121.202 121.223 -0.035 0.000 2.949 249 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 249 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 249 L CB 0.000 41.925 42.059 -0.223 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502