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 1ll6_1_A DATA FIRST_RESID 36 DATA SEQUENCE GGFRSVVYFV NWAIYGRGHN PQDLKADQFT HILYAFANIR PSGEVYLSDT DATA SEQUENCE WADTDKHYPG DKWDEPGNNV YGCIKQMYLL KKNNRNLKTL LSIGGWTYSP DATA SEQUENCE NFKTPASTEE GRKKFADTSL KLMKDLGFDG IDINWEYPED EKQANDFVLL DATA SEQUENCE LKACREALDA YSAKHPNGKK FLLTIASPAG PQNYNKLKLA EMDKYLDFWN DATA SEQUENCE LMAYDFSGSW DKVSGHMSNV FPSTTKPEST PFSSDKAVKD YIKAGVPANK DATA SEQUENCE IVLGMPLYGR AFASTDGIGT SFNGVGGGSW ENGVWDYKDM PQQGAQVTEL DATA SEQUENCE EDIAASYSYD KNKRYLISYD TVKIAGKKAE YITKNGMGGG MWWESSSDKT DATA SEQUENCE GNESLVGTVV NGLGGTGKLE QRENELSYPE SVYDNLKNGM PS 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 36 G C 0.000 174.800 174.900 -0.166 0.000 0.946 36 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 37 G N -1.345 107.341 108.800 -0.189 0.000 3.039 37 G HA2 0.633 4.592 3.960 -0.001 0.000 0.159 37 G HA3 0.633 4.592 3.960 -0.001 0.000 0.159 37 G C -0.736 173.940 174.900 -0.373 0.000 1.284 37 G CA -0.992 43.874 45.100 -0.389 0.000 0.996 37 G HN 0.487 nan 8.290 nan 0.000 0.592 38 F N 0.510 120.462 119.950 0.004 0.000 2.399 38 F HA 0.470 4.996 4.527 -0.001 0.000 0.342 38 F C 1.192 177.001 175.800 0.015 0.000 1.106 38 F CA -0.297 57.704 58.000 0.002 0.000 1.196 38 F CB 1.058 40.067 39.000 0.015 0.000 1.163 38 F HN -0.040 nan 8.300 nan 0.000 0.547 39 R N 0.968 121.587 120.500 0.198 0.000 2.349 39 R HA 0.407 4.747 4.340 -0.001 0.000 0.299 39 R C -0.585 175.843 176.300 0.214 0.000 1.027 39 R CA -0.521 55.657 56.100 0.130 0.000 0.958 39 R CB 1.552 31.753 30.300 -0.164 0.000 1.047 39 R HN 0.577 nan 8.270 nan 0.000 0.468 40 S N 2.610 118.508 115.700 0.329 0.000 2.733 40 S HA 0.404 4.873 4.470 -0.001 0.000 0.307 40 S C -0.936 174.065 174.600 0.668 0.000 1.127 40 S CA -0.648 57.873 58.200 0.535 0.000 1.097 40 S CB 0.810 64.248 63.200 0.398 0.000 1.003 40 S HN 0.274 nan 8.310 nan 0.000 0.477 41 V N 5.237 125.542 119.914 0.652 0.000 2.540 41 V HA 0.765 4.885 4.120 -0.001 0.000 0.302 41 V C -0.308 176.106 176.094 0.534 0.000 1.035 41 V CA -0.660 61.951 62.300 0.519 0.000 0.873 41 V CB 1.675 33.719 31.823 0.369 0.000 0.992 41 V HN 0.662 nan 8.190 nan 0.000 0.428 42 V N 4.523 124.558 119.914 0.202 0.000 3.007 42 V HA 0.584 4.704 4.120 -0.001 0.000 0.311 42 V C -1.611 174.426 176.094 -0.094 0.000 1.120 42 V CA -0.632 61.729 62.300 0.102 0.000 0.980 42 V CB 2.596 34.239 31.823 -0.300 0.000 1.033 42 V HN 0.756 nan 8.190 nan 0.000 0.429 43 Y N 4.093 124.369 120.300 -0.040 0.000 2.316 43 Y HA 0.450 5.000 4.550 -0.001 0.000 0.331 43 Y C -0.279 175.403 175.900 -0.363 0.000 1.083 43 Y CA 0.154 58.121 58.100 -0.221 0.000 1.206 43 Y CB 1.374 39.598 38.460 -0.394 0.000 1.195 43 Y HN 0.595 nan 8.280 nan 0.000 0.497 44 F N 4.188 123.960 119.950 -0.297 0.000 2.388 44 F HA 0.519 5.046 4.527 -0.001 0.000 0.358 44 F C -0.942 174.483 175.800 -0.626 0.000 1.122 44 F CA -0.973 56.801 58.000 -0.375 0.000 1.056 44 F CB 0.634 39.488 39.000 -0.243 0.000 1.155 44 F HN 0.162 nan 8.300 nan 0.000 0.461 45 V N 7.940 127.173 119.914 -1.134 0.000 2.353 45 V HA 0.053 4.172 4.120 -0.001 0.000 0.264 45 V C 1.063 176.485 176.094 -1.121 0.000 1.049 45 V CA -0.212 61.295 62.300 -1.322 0.000 0.896 45 V CB 0.694 31.435 31.823 -1.803 0.000 1.025 45 V HN 0.925 nan 8.190 nan 0.000 0.475 46 N N 5.501 123.813 118.700 -0.647 0.000 2.139 46 N HA -0.267 4.472 4.740 -0.001 0.000 0.199 46 N C 1.500 177.066 175.510 0.094 0.000 1.003 46 N CA 2.902 55.853 53.050 -0.165 0.000 0.892 46 N CB -0.259 38.210 38.487 -0.030 0.000 1.039 46 N HN 0.875 nan 8.380 nan 0.000 0.461 47 W N -0.694 120.616 121.300 0.016 0.000 2.961 47 W HA 0.453 5.112 4.660 -0.001 0.000 0.240 47 W C 1.849 178.377 176.519 0.014 0.000 1.305 47 W CA 0.227 57.671 57.345 0.165 0.000 1.465 47 W CB -0.709 28.835 29.460 0.140 0.000 1.135 47 W HN 0.121 nan 8.180 nan 0.000 0.688 48 A N 2.152 124.752 122.820 -0.366 0.000 2.067 48 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 48 A C 1.920 179.405 177.584 -0.165 0.000 1.158 48 A CA 1.440 53.227 52.037 -0.417 0.000 0.661 48 A CB -1.037 17.507 19.000 -0.760 0.000 0.801 48 A HN 0.698 nan 8.150 nan 0.000 0.452 49 I N -4.437 116.073 120.570 -0.100 0.000 3.083 49 I HA -0.048 4.121 4.170 -0.001 0.000 0.273 49 I C 1.616 177.624 176.117 -0.182 0.000 1.297 49 I CA 0.807 62.058 61.300 -0.082 0.000 1.452 49 I CB -0.328 37.624 38.000 -0.079 0.000 1.078 49 I HN 0.233 nan 8.210 nan 0.000 0.484 50 Y N 1.765 122.131 120.300 0.110 0.000 2.926 50 Y HA 0.409 4.958 4.550 -0.001 0.000 0.207 50 Y C 2.613 178.543 175.900 0.049 0.000 0.927 50 Y CA 1.100 59.266 58.100 0.110 0.000 1.055 50 Y CB -1.287 37.251 38.460 0.130 0.000 1.056 50 Y HN -0.078 nan 8.280 nan 0.000 0.462 51 G N -0.082 108.830 108.800 0.187 0.000 2.418 51 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.217 51 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.217 51 G C 1.521 176.338 174.900 -0.139 0.000 1.158 51 G CA 0.659 45.810 45.100 0.086 0.000 0.771 51 G HN 0.275 nan 8.290 nan 0.000 0.545 52 R N 0.046 120.229 120.500 -0.528 0.000 2.285 52 R HA 0.109 4.449 4.340 -0.001 0.000 0.213 52 R C 1.969 178.252 176.300 -0.030 0.000 1.068 52 R CA 0.492 56.284 56.100 -0.513 0.000 1.004 52 R CB -0.185 29.731 30.300 -0.640 0.000 0.873 52 R HN 0.407 nan 8.270 nan 0.000 0.467 53 G N 1.071 109.891 108.800 0.035 0.000 2.168 53 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.257 53 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.257 53 G C -0.326 174.654 174.900 0.134 0.000 0.997 53 G CA 0.708 45.873 45.100 0.107 0.000 0.708 53 G HN 0.553 nan 8.290 nan 0.000 0.520 54 H N 0.673 119.727 119.070 -0.026 0.000 2.556 54 H HA 0.614 5.169 4.556 -0.001 0.000 0.310 54 H C 0.471 175.885 175.328 0.144 0.000 1.057 54 H CA -0.465 55.584 56.048 0.000 0.000 1.264 54 H CB 0.295 29.971 29.762 -0.143 0.000 1.404 54 H HN 0.394 nan 8.280 nan 0.000 0.462 55 N N 5.188 123.878 118.700 -0.018 0.000 2.477 55 N HA 0.218 4.957 4.740 -0.001 0.000 0.284 55 N C -1.973 173.383 175.510 -0.256 0.000 1.182 55 N CA -1.716 51.332 53.050 -0.004 0.000 0.949 55 N CB 1.298 39.760 38.487 -0.043 0.000 1.204 55 N HN 0.379 nan 8.380 nan 0.000 0.526 56 P HA -0.154 nan 4.420 nan 0.000 0.218 56 P C 0.573 177.627 177.300 -0.411 0.000 1.148 56 P CA 1.319 63.981 63.100 -0.730 0.000 0.822 56 P CB 0.225 31.396 31.700 -0.881 0.000 0.784 57 Q N -0.435 119.134 119.800 -0.384 0.000 2.234 57 Q HA -0.145 4.194 4.340 -0.001 0.000 0.206 57 Q C 0.933 176.841 176.000 -0.153 0.000 0.980 57 Q CA 1.248 56.897 55.803 -0.258 0.000 0.869 57 Q CB -0.900 27.693 28.738 -0.242 0.000 0.912 57 Q HN 0.347 nan 8.270 nan 0.000 0.436 58 D N -0.483 119.826 120.400 -0.152 0.000 2.352 58 D HA 0.053 4.693 4.640 -0.001 0.000 0.236 58 D C -0.614 175.705 176.300 0.033 0.000 1.148 58 D CA 0.071 54.045 54.000 -0.042 0.000 0.844 58 D CB 0.116 40.917 40.800 0.001 0.000 0.933 58 D HN 0.091 nan 8.370 nan 0.000 0.507 59 L N 0.850 122.075 121.223 0.002 0.000 2.289 59 L HA 0.200 4.539 4.340 -0.001 0.000 0.285 59 L C 0.595 177.537 176.870 0.120 0.000 1.049 59 L CA -1.000 53.904 54.840 0.105 0.000 0.804 59 L CB 1.513 43.597 42.059 0.041 0.000 1.195 59 L HN -0.276 nan 8.230 nan 0.000 0.428 60 K N 3.236 123.753 120.400 0.195 0.000 2.121 60 K HA 0.265 4.584 4.320 -0.001 0.000 0.235 60 K C 0.957 177.672 176.600 0.191 0.000 1.200 60 K CA 0.490 56.852 56.287 0.125 0.000 1.115 60 K CB -0.082 32.462 32.500 0.074 0.000 1.474 60 K HN 0.647 nan 8.250 nan 0.000 0.295 61 A N 2.985 125.892 122.820 0.145 0.000 1.933 61 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 61 A C 1.583 179.236 177.584 0.115 0.000 1.175 61 A CA 1.708 53.849 52.037 0.173 0.000 0.628 61 A CB -0.570 18.461 19.000 0.051 0.000 0.814 61 A HN 0.863 nan 8.150 nan 0.000 0.444 62 D N -0.256 120.158 120.400 0.023 0.000 2.311 62 D HA -0.259 4.381 4.640 -0.001 0.000 0.212 62 D C 1.639 177.891 176.300 -0.079 0.000 0.972 62 D CA 1.566 55.553 54.000 -0.023 0.000 0.887 62 D CB -0.564 40.216 40.800 -0.034 0.000 0.915 62 D HN 0.694 nan 8.370 nan 0.000 0.497 63 Q N -1.389 118.305 119.800 -0.176 0.000 2.398 63 Q HA 0.094 4.434 4.340 -0.001 0.000 0.204 63 Q C -0.188 175.462 176.000 -0.585 0.000 0.932 63 Q CA 0.105 55.647 55.803 -0.436 0.000 0.916 63 Q CB 0.197 28.542 28.738 -0.655 0.000 1.024 63 Q HN 0.210 nan 8.270 nan 0.000 0.504 64 F N -1.751 118.204 119.950 0.008 0.000 2.631 64 F HA 0.314 4.841 4.527 -0.001 0.000 0.350 64 F C 1.187 176.991 175.800 0.006 0.000 1.080 64 F CA -0.362 57.666 58.000 0.048 0.000 1.026 64 F CB 1.752 40.789 39.000 0.061 0.000 1.347 64 F HN -0.115 nan 8.300 nan 0.000 0.501 65 T N -4.459 110.232 114.554 0.227 0.000 2.993 65 T HA 0.265 4.615 4.350 -0.001 0.000 0.260 65 T C -0.402 174.040 174.700 -0.431 0.000 0.939 65 T CA 0.072 62.106 62.100 -0.109 0.000 0.886 65 T CB 0.002 68.796 68.868 -0.124 0.000 1.209 65 T HN 0.506 nan 8.240 nan 0.000 0.518 66 H N 1.055 120.270 119.070 0.242 0.000 3.149 66 H HA 0.416 4.972 4.556 -0.001 0.000 0.334 66 H C -1.207 174.190 175.328 0.115 0.000 1.000 66 H CA -0.855 55.319 56.048 0.209 0.000 1.415 66 H CB 1.514 31.464 29.762 0.313 0.000 1.819 66 H HN 0.150 nan 8.280 nan 0.000 0.486 67 I N 3.790 124.444 120.570 0.140 0.000 2.396 67 I HA 0.144 4.313 4.170 -0.001 0.000 0.292 67 I C 0.079 176.241 176.117 0.075 0.000 0.999 67 I CA -0.777 60.542 61.300 0.032 0.000 1.310 67 I CB 1.238 39.246 38.000 0.013 0.000 1.404 67 I HN 0.316 nan 8.210 nan 0.000 0.496 68 L N 7.308 128.491 121.223 -0.067 0.000 2.316 68 L HA 0.294 4.633 4.340 -0.001 0.000 0.280 68 L C -0.571 176.269 176.870 -0.050 0.000 1.006 68 L CA -0.527 54.224 54.840 -0.148 0.000 0.836 68 L CB 0.751 42.437 42.059 -0.621 0.000 1.221 68 L HN 0.329 nan 8.230 nan 0.000 0.418 69 Y N 3.560 123.858 120.300 -0.004 0.000 2.452 69 Y HA 0.614 5.163 4.550 -0.001 0.000 0.348 69 Y C 0.193 176.063 175.900 -0.051 0.000 0.985 69 Y CA -0.384 57.748 58.100 0.053 0.000 1.214 69 Y CB 0.736 39.327 38.460 0.217 0.000 1.136 69 Y HN 0.666 nan 8.280 nan 0.000 0.523 70 A N 6.301 128.865 122.820 -0.428 0.000 2.350 70 A HA 0.793 5.113 4.320 -0.001 0.000 0.324 70 A C -1.826 175.586 177.584 -0.288 0.000 1.118 70 A CA -0.455 51.205 52.037 -0.629 0.000 0.783 70 A CB 0.625 18.839 19.000 -1.310 0.000 1.236 70 A HN 0.641 nan 8.150 nan 0.000 0.457 71 F N 0.368 120.455 119.950 0.228 0.000 2.588 71 F HA 0.662 5.189 4.527 -0.001 0.000 0.310 71 F C 0.509 176.484 175.800 0.292 0.000 1.082 71 F CA -0.289 57.879 58.000 0.279 0.000 0.929 71 F CB 2.331 41.502 39.000 0.286 0.000 1.254 71 F HN 0.776 nan 8.300 nan 0.000 0.455 72 A N 2.175 125.245 122.820 0.417 0.000 2.293 72 A HA 0.610 4.930 4.320 -0.001 0.000 0.302 72 A C -0.475 177.119 177.584 0.016 0.000 1.119 72 A CA -0.456 51.666 52.037 0.142 0.000 0.823 72 A CB 0.693 19.707 19.000 0.024 0.000 1.097 72 A HN 0.688 nan 8.150 nan 0.000 0.491 73 N N -0.537 117.867 118.700 -0.493 0.000 2.485 73 N HA 0.692 5.432 4.740 -0.001 0.000 0.280 73 N C -1.229 173.852 175.510 -0.716 0.000 1.205 73 N CA -0.428 52.075 53.050 -0.911 0.000 0.959 73 N CB 0.937 38.435 38.487 -1.648 0.000 1.206 73 N HN 0.430 nan 8.380 nan 0.000 0.545 74 I N 0.437 120.713 120.570 -0.490 0.000 2.545 74 I HA 0.453 4.623 4.170 -0.001 0.000 0.292 74 I C 0.475 176.590 176.117 -0.003 0.000 1.040 74 I CA -0.572 60.614 61.300 -0.190 0.000 1.068 74 I CB 1.829 39.654 38.000 -0.292 0.000 1.251 74 I HN 0.272 nan 8.210 nan 0.000 0.424 75 R N 4.644 125.200 120.500 0.094 0.000 2.596 75 R HA 0.401 4.741 4.340 -0.001 0.000 0.267 75 R C -1.739 174.535 176.300 -0.044 0.000 1.026 75 R CA -1.549 54.557 56.100 0.010 0.000 1.087 75 R CB 0.435 30.689 30.300 -0.076 0.000 1.132 75 R HN 0.283 nan 8.270 nan 0.000 0.531 76 P HA -0.185 nan 4.420 nan 0.000 0.218 76 P C 0.898 178.175 177.300 -0.038 0.000 1.146 76 P CA 1.380 64.445 63.100 -0.058 0.000 0.813 76 P CB 0.177 31.843 31.700 -0.056 0.000 0.778 77 S N -1.924 113.756 115.700 -0.033 0.000 2.423 77 S HA 0.042 4.512 4.470 -0.001 0.000 0.231 77 S C 1.817 176.423 174.600 0.009 0.000 1.014 77 S CA 1.007 59.197 58.200 -0.018 0.000 0.965 77 S CB -1.317 61.865 63.200 -0.030 0.000 0.785 77 S HN 0.308 nan 8.310 nan 0.000 0.495 78 G N 0.678 109.491 108.800 0.022 0.000 2.163 78 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.213 78 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.213 78 G C -0.227 174.709 174.900 0.061 0.000 0.991 78 G CA 0.036 45.192 45.100 0.094 0.000 0.653 78 G HN 0.552 nan 8.290 nan 0.000 0.518 79 E N 1.251 121.456 120.200 0.008 0.000 2.166 79 E HA 0.383 4.732 4.350 -0.001 0.000 0.279 79 E C 0.537 177.144 176.600 0.012 0.000 1.095 79 E CA -0.231 56.157 56.400 -0.020 0.000 0.888 79 E CB 0.744 30.422 29.700 -0.036 0.000 1.041 79 E HN 0.164 nan 8.360 nan 0.000 0.414 80 V N 6.463 126.312 119.914 -0.109 0.000 2.686 80 V HA 0.141 4.261 4.120 -0.001 0.000 0.295 80 V C -0.206 175.912 176.094 0.039 0.000 1.055 80 V CA 0.141 62.351 62.300 -0.149 0.000 1.050 80 V CB 0.042 31.611 31.823 -0.422 0.000 0.984 80 V HN 0.566 nan 8.190 nan 0.000 0.482 81 Y N 1.954 122.174 120.300 -0.133 0.000 2.609 81 Y HA 0.670 5.220 4.550 -0.001 0.000 0.336 81 Y C -0.970 174.921 175.900 -0.015 0.000 1.129 81 Y CA -1.633 56.423 58.100 -0.073 0.000 1.040 81 Y CB 1.284 39.698 38.460 -0.077 0.000 1.310 81 Y HN 0.353 nan 8.280 nan 0.000 0.460 82 L N 3.455 124.759 121.223 0.134 0.000 2.485 82 L HA 0.128 4.467 4.340 -0.001 0.000 0.279 82 L C 0.956 177.906 176.870 0.134 0.000 1.124 82 L CA -0.029 54.883 54.840 0.120 0.000 0.888 82 L CB 0.712 42.877 42.059 0.176 0.000 1.217 82 L HN 0.943 nan 8.230 nan 0.000 0.464 83 S N 1.169 116.911 115.700 0.069 0.000 2.444 83 S HA -0.192 4.278 4.470 -0.001 0.000 0.244 83 S C 0.745 175.510 174.600 0.275 0.000 1.025 83 S CA 1.449 59.749 58.200 0.167 0.000 0.995 83 S CB -0.224 63.187 63.200 0.351 0.000 0.781 83 S HN 0.725 nan 8.310 nan 0.000 0.496 84 D N -0.101 120.485 120.400 0.309 0.000 2.668 84 D HA 0.119 4.759 4.640 -0.001 0.000 0.247 84 D C 0.981 177.483 176.300 0.337 0.000 1.268 84 D CA 0.153 54.362 54.000 0.349 0.000 0.842 84 D CB 0.393 41.452 40.800 0.431 0.000 1.399 84 D HN 0.153 nan 8.370 nan 0.000 0.530 85 T N -0.692 114.040 114.554 0.297 0.000 2.822 85 T HA -0.182 4.168 4.350 -0.001 0.000 0.270 85 T C 1.817 176.695 174.700 0.295 0.000 1.064 85 T CA 0.648 62.906 62.100 0.263 0.000 1.131 85 T CB -0.400 68.611 68.868 0.239 0.000 0.858 85 T HN 0.574 nan 8.240 nan 0.000 0.483 86 W N 2.246 123.661 121.300 0.191 0.000 2.309 86 W HA -0.131 4.529 4.660 -0.001 0.000 0.326 86 W C 2.663 179.285 176.519 0.172 0.000 1.222 86 W CA 1.493 58.949 57.345 0.186 0.000 1.237 86 W CB -0.758 28.837 29.460 0.226 0.000 1.180 86 W HN 0.403 nan 8.180 nan 0.000 0.456 87 A N 1.076 123.978 122.820 0.136 0.000 1.873 87 A HA -0.294 4.026 4.320 -0.001 0.000 0.218 87 A C 1.641 179.263 177.584 0.063 0.000 1.193 87 A CA 2.486 54.531 52.037 0.013 0.000 0.629 87 A CB -1.317 17.817 19.000 0.224 0.000 0.826 87 A HN 0.398 nan 8.150 nan 0.000 0.447 88 D N -0.814 119.696 120.400 0.184 0.000 2.087 88 D HA -0.116 4.524 4.640 -0.001 0.000 0.192 88 D C 1.999 178.261 176.300 -0.064 0.000 0.993 88 D CA 2.610 56.682 54.000 0.121 0.000 0.828 88 D CB -0.457 40.454 40.800 0.185 0.000 0.968 88 D HN 0.631 nan 8.370 nan 0.000 0.448 89 T N -3.896 110.633 114.554 -0.041 0.000 2.969 89 T HA 0.133 4.482 4.350 -0.001 0.000 0.258 89 T C 0.789 175.446 174.700 -0.073 0.000 0.962 89 T CA -0.312 61.723 62.100 -0.108 0.000 0.903 89 T CB 0.536 69.368 68.868 -0.059 0.000 1.177 89 T HN -0.155 nan 8.240 nan 0.000 0.511 90 D N 1.047 121.398 120.400 -0.082 0.000 2.422 90 D HA 0.169 4.808 4.640 -0.001 0.000 0.218 90 D C 0.690 176.779 176.300 -0.351 0.000 1.047 90 D CA 0.112 54.083 54.000 -0.049 0.000 0.885 90 D CB 0.276 41.198 40.800 0.203 0.000 1.035 90 D HN 0.397 nan 8.370 nan 0.000 0.502 91 K N 1.163 121.020 120.400 -0.905 0.000 2.489 91 K HA -0.035 4.285 4.320 -0.001 0.000 0.278 91 K C -0.738 175.492 176.600 -0.617 0.000 1.000 91 K CA 0.136 55.633 56.287 -1.316 0.000 1.012 91 K CB 0.301 31.908 32.500 -1.489 0.000 0.903 91 K HN -0.097 nan 8.250 nan 0.000 0.485 92 H N 2.527 121.137 119.070 -0.767 0.000 2.488 92 H HA 0.226 4.782 4.556 -0.001 0.000 0.322 92 H C -0.979 174.083 175.328 -0.445 0.000 1.078 92 H CA -0.206 55.434 56.048 -0.679 0.000 1.260 92 H CB 0.475 29.527 29.762 -1.184 0.000 1.425 92 H HN 0.431 nan 8.280 nan 0.000 0.471 93 Y N 2.727 122.936 120.300 -0.151 0.000 2.458 93 Y HA 0.278 4.827 4.550 -0.001 0.000 0.322 93 Y C -1.701 174.172 175.900 -0.045 0.000 1.259 93 Y CA -2.451 55.599 58.100 -0.083 0.000 1.302 93 Y CB 0.421 38.808 38.460 -0.121 0.000 1.314 93 Y HN 0.582 nan 8.280 nan 0.000 0.509 94 P HA -0.013 nan 4.420 nan 0.000 0.259 94 P C 0.405 177.743 177.300 0.063 0.000 1.163 94 P CA 2.257 65.417 63.100 0.100 0.000 0.760 94 P CB 0.102 31.858 31.700 0.093 0.000 0.762 95 G N 2.155 110.980 108.800 0.041 0.000 2.218 95 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.216 95 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.216 95 G C -0.425 174.477 174.900 0.003 0.000 0.994 95 G CA -0.437 44.672 45.100 0.015 0.000 0.637 95 G HN 0.524 nan 8.290 nan 0.000 0.505 96 D N 1.632 122.019 120.400 -0.020 0.000 2.329 96 D HA 0.468 5.107 4.640 -0.001 0.000 0.232 96 D C 0.336 176.589 176.300 -0.078 0.000 1.088 96 D CA -0.224 53.721 54.000 -0.091 0.000 0.835 96 D CB 1.238 41.827 40.800 -0.351 0.000 1.078 96 D HN 0.257 nan 8.370 nan 0.000 0.495 97 K N 1.541 121.949 120.400 0.013 0.000 2.447 97 K HA -0.013 4.307 4.320 -0.001 0.000 0.281 97 K C 0.532 177.185 176.600 0.088 0.000 1.031 97 K CA -0.058 56.277 56.287 0.081 0.000 1.019 97 K CB 0.981 33.541 32.500 0.101 0.000 0.918 97 K HN 0.557 nan 8.250 nan 0.000 0.476 98 W N 2.599 123.970 121.300 0.119 0.000 2.418 98 W HA -0.180 4.479 4.660 -0.001 0.000 0.292 98 W C 1.796 178.336 176.519 0.035 0.000 1.213 98 W CA 1.103 58.484 57.345 0.060 0.000 1.283 98 W CB 0.167 29.559 29.460 -0.114 0.000 1.119 98 W HN 0.787 nan 8.180 nan 0.000 0.542 99 D N -0.135 120.439 120.400 0.290 0.000 1.913 99 D HA -0.121 4.519 4.640 -0.001 0.000 0.280 99 D C -0.076 176.321 176.300 0.161 0.000 1.012 99 D CA 0.841 54.953 54.000 0.187 0.000 0.892 99 D CB -1.162 39.719 40.800 0.135 0.000 1.119 99 D HN 0.094 nan 8.370 nan 0.000 0.434 100 E N 0.196 120.473 120.200 0.129 0.000 7.548 100 E HA -0.104 4.245 4.350 -0.001 0.000 0.443 100 E C -2.279 174.387 176.600 0.109 0.000 0.387 100 E CA -0.211 56.261 56.400 0.120 0.000 0.714 100 E CB -0.295 29.499 29.700 0.156 0.000 0.961 100 E HN 0.365 nan 8.360 nan 0.000 0.264 101 P HA 0.397 nan 4.420 nan 0.000 0.272 101 P C 0.248 177.589 177.300 0.068 0.000 1.223 101 P CA 0.813 63.953 63.100 0.066 0.000 0.784 101 P CB 1.078 32.806 31.700 0.047 0.000 0.923 102 G N 1.033 109.870 108.800 0.061 0.000 2.663 102 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.686 102 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.686 102 G C -0.852 174.095 174.900 0.078 0.000 1.246 102 G CA -0.803 44.329 45.100 0.053 0.000 0.795 102 G HN 0.781 nan 8.290 nan 0.000 0.627 103 N N 1.194 119.934 118.700 0.068 0.000 2.439 103 N HA 0.409 5.149 4.740 -0.001 0.000 0.243 103 N C -0.234 175.373 175.510 0.162 0.000 1.088 103 N CA -0.395 52.714 53.050 0.099 0.000 0.940 103 N CB 0.169 38.678 38.487 0.036 0.000 1.180 103 N HN 0.552 nan 8.380 nan 0.000 0.505 104 N N 1.503 120.315 118.700 0.186 0.000 2.384 104 N HA 0.392 5.132 4.740 -0.001 0.000 0.301 104 N C -0.916 174.468 175.510 -0.210 0.000 1.133 104 N CA -0.539 52.516 53.050 0.008 0.000 0.853 104 N CB 1.796 40.217 38.487 -0.111 0.000 1.241 104 N HN 0.128 nan 8.380 nan 0.000 0.502 105 V N 0.020 119.487 119.914 -0.745 0.000 2.532 105 V HA 0.588 4.708 4.120 -0.001 0.000 0.295 105 V C -0.590 174.823 176.094 -1.134 0.000 1.041 105 V CA -0.412 61.317 62.300 -0.952 0.000 0.926 105 V CB 0.438 31.567 31.823 -1.157 0.000 0.992 105 V HN 0.590 nan 8.190 nan 0.000 0.457 106 Y N 1.443 121.483 120.300 -0.433 0.000 3.338 106 Y HA 0.822 5.371 4.550 -0.001 0.000 0.293 106 Y C 1.270 176.964 175.900 -0.343 0.000 1.809 106 Y CA 0.261 58.105 58.100 -0.426 0.000 0.882 106 Y CB 0.228 38.344 38.460 -0.574 0.000 1.367 106 Y HN 1.127 nan 8.280 nan 0.000 0.672 107 G N -0.104 108.642 108.800 -0.091 0.000 2.645 107 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.246 107 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.246 107 G C 0.537 175.393 174.900 -0.073 0.000 1.322 107 G CA -0.274 44.776 45.100 -0.083 0.000 0.898 107 G HN 0.840 nan 8.290 nan 0.000 0.573 108 C N -0.522 118.720 119.300 -0.097 0.000 2.456 108 C HA 0.113 4.573 4.460 -0.001 0.000 0.279 108 C C 2.953 177.668 174.990 -0.458 0.000 1.427 108 C CA 1.190 60.051 59.018 -0.261 0.000 1.778 108 C CB -1.429 26.285 27.740 -0.042 0.000 1.842 108 C HN 0.527 nan 8.230 nan 0.000 0.531 109 I N 1.371 121.647 120.570 -0.491 0.000 2.233 109 I HA -0.133 4.036 4.170 -0.001 0.000 0.243 109 I C 2.537 178.347 176.117 -0.512 0.000 1.093 109 I CA 1.555 62.491 61.300 -0.607 0.000 1.380 109 I CB -0.490 37.175 38.000 -0.557 0.000 1.067 109 I HN 0.244 nan 8.210 nan 0.000 0.413 110 K N 0.027 120.158 120.400 -0.449 0.000 2.063 110 K HA -0.239 4.080 4.320 -0.001 0.000 0.208 110 K C 2.097 178.508 176.600 -0.315 0.000 1.048 110 K CA 1.374 57.425 56.287 -0.394 0.000 0.928 110 K CB -0.017 32.232 32.500 -0.419 0.000 0.713 110 K HN 0.231 nan 8.250 nan 0.000 0.442 111 Q N 0.127 119.705 119.800 -0.369 0.000 2.170 111 Q HA -0.138 4.202 4.340 -0.001 0.000 0.203 111 Q C 2.026 177.800 176.000 -0.376 0.000 0.976 111 Q CA 1.510 57.069 55.803 -0.407 0.000 0.858 111 Q CB -0.192 28.190 28.738 -0.594 0.000 0.907 111 Q HN 0.464 nan 8.270 nan 0.000 0.433 112 M N -1.169 118.188 119.600 -0.404 0.000 2.254 112 M HA -0.135 4.344 4.480 -0.001 0.000 0.265 112 M C 1.863 177.983 176.300 -0.300 0.000 1.066 112 M CA 0.997 56.076 55.300 -0.367 0.000 1.123 112 M CB -0.205 32.141 32.600 -0.423 0.000 1.388 112 M HN 0.121 nan 8.290 nan 0.000 0.425 113 Y N 1.105 121.168 120.300 -0.396 0.000 2.200 113 Y HA -0.176 4.374 4.550 -0.001 0.000 0.290 113 Y C 1.790 177.555 175.900 -0.225 0.000 1.137 113 Y CA 1.564 59.477 58.100 -0.312 0.000 1.163 113 Y CB -0.191 38.064 38.460 -0.342 0.000 0.988 113 Y HN 0.072 nan 8.280 nan 0.000 0.518 114 L N -0.577 120.536 121.223 -0.183 0.000 2.042 114 L HA -0.284 4.056 4.340 -0.001 0.000 0.210 114 L C 2.455 179.183 176.870 -0.237 0.000 1.076 114 L CA 1.405 56.125 54.840 -0.201 0.000 0.749 114 L CB -0.827 41.129 42.059 -0.171 0.000 0.893 114 L HN 0.275 nan 8.230 nan 0.000 0.432 115 L N -0.344 120.735 121.223 -0.240 0.000 2.012 115 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 115 L C 2.782 179.530 176.870 -0.202 0.000 1.073 115 L CA 1.458 56.178 54.840 -0.201 0.000 0.748 115 L CB -0.495 41.447 42.059 -0.196 0.000 0.891 115 L HN 0.240 nan 8.230 nan 0.000 0.431 116 K N 0.070 120.312 120.400 -0.262 0.000 2.097 116 K HA -0.195 4.124 4.320 -0.001 0.000 0.206 116 K C 2.112 178.539 176.600 -0.289 0.000 1.049 116 K CA 1.263 57.392 56.287 -0.263 0.000 0.933 116 K CB -0.127 32.179 32.500 -0.323 0.000 0.717 116 K HN 0.326 nan 8.250 nan 0.000 0.442 117 K N 0.647 120.811 120.400 -0.393 0.000 2.032 117 K HA -0.116 4.203 4.320 -0.001 0.000 0.209 117 K C 1.903 178.399 176.600 -0.174 0.000 1.048 117 K CA 1.358 57.465 56.287 -0.300 0.000 0.927 117 K CB -0.088 32.246 32.500 -0.276 0.000 0.712 117 K HN 0.155 nan 8.250 nan 0.000 0.441 118 N N 0.821 119.428 118.700 -0.156 0.000 2.109 118 N HA -0.071 4.668 4.740 -0.001 0.000 0.188 118 N C 0.274 175.731 175.510 -0.089 0.000 1.034 118 N CA 0.839 53.826 53.050 -0.106 0.000 0.846 118 N CB -0.157 38.272 38.487 -0.097 0.000 1.010 118 N HN 0.202 nan 8.380 nan 0.000 0.425 119 N N 2.191 120.835 118.700 -0.093 0.000 2.678 119 N HA 0.153 4.892 4.740 -0.001 0.000 0.231 119 N C 0.351 175.818 175.510 -0.072 0.000 1.038 119 N CA -0.230 52.780 53.050 -0.066 0.000 0.932 119 N CB 1.101 39.560 38.487 -0.046 0.000 1.176 119 N HN 0.015 nan 8.380 nan 0.000 0.511 120 R N 0.874 121.334 120.500 -0.067 0.000 2.341 120 R HA -0.079 4.260 4.340 -0.001 0.000 0.213 120 R C 0.915 177.188 176.300 -0.045 0.000 1.082 120 R CA 0.609 56.672 56.100 -0.062 0.000 1.017 120 R CB -0.457 29.811 30.300 -0.053 0.000 0.860 120 R HN 0.503 nan 8.270 nan 0.000 0.473 121 N N 0.075 118.751 118.700 -0.040 0.000 2.236 121 N HA -0.010 4.730 4.740 -0.001 0.000 0.196 121 N C -0.606 174.870 175.510 -0.056 0.000 1.114 121 N CA -0.091 52.935 53.050 -0.040 0.000 0.859 121 N CB 0.281 38.750 38.487 -0.030 0.000 0.982 121 N HN -0.052 nan 8.380 nan 0.000 0.493 122 L N 1.476 122.671 121.223 -0.046 0.000 2.295 122 L HA 0.374 4.714 4.340 -0.001 0.000 0.288 122 L C -0.476 176.373 176.870 -0.035 0.000 1.079 122 L CA -0.147 54.670 54.840 -0.038 0.000 0.830 122 L CB 0.175 42.220 42.059 -0.023 0.000 1.200 122 L HN -0.080 nan 8.230 nan 0.000 0.438 123 K N 2.180 122.556 120.400 -0.039 0.000 2.087 123 K HA 0.703 5.023 4.320 -0.001 0.000 0.255 123 K C -0.235 176.447 176.600 0.137 0.000 0.988 123 K CA -0.435 55.898 56.287 0.077 0.000 0.915 123 K CB 1.358 33.950 32.500 0.154 0.000 1.043 123 K HN 0.701 nan 8.250 nan 0.000 0.457 124 T N -0.746 113.928 114.554 0.200 0.000 2.876 124 T HA 0.703 5.052 4.350 -0.001 0.000 0.289 124 T C -0.921 174.023 174.700 0.407 0.000 1.014 124 T CA -0.967 61.284 62.100 0.252 0.000 0.986 124 T CB 0.761 69.706 68.868 0.127 0.000 1.021 124 T HN 0.148 nan 8.240 nan 0.000 0.458 125 L N 2.135 123.577 121.223 0.366 0.000 2.388 125 L HA 0.566 4.905 4.340 -0.001 0.000 0.264 125 L C -0.589 176.264 176.870 -0.028 0.000 0.998 125 L CA -1.038 53.931 54.840 0.215 0.000 0.817 125 L CB 2.170 44.299 42.059 0.117 0.000 1.338 125 L HN 0.663 nan 8.230 nan 0.000 0.414 126 L N 1.658 122.578 121.223 -0.505 0.000 2.276 126 L HA 0.495 4.835 4.340 -0.001 0.000 0.286 126 L C -0.269 176.502 176.870 -0.165 0.000 1.061 126 L CA 0.218 54.634 54.840 -0.706 0.000 0.807 126 L CB 1.529 42.846 42.059 -1.236 0.000 1.177 126 L HN 0.674 nan 8.230 nan 0.000 0.429 127 S N 5.520 121.231 115.700 0.019 0.000 2.462 127 S HA 0.657 5.127 4.470 -0.001 0.000 0.294 127 S C -0.366 174.497 174.600 0.437 0.000 1.144 127 S CA -0.554 57.797 58.200 0.252 0.000 1.088 127 S CB 0.754 64.089 63.200 0.225 0.000 1.009 127 S HN 0.527 nan 8.310 nan 0.000 0.484 128 I N 3.873 124.765 120.570 0.537 0.000 2.436 128 I HA 0.641 4.810 4.170 -0.001 0.000 0.289 128 I C 0.777 177.254 176.117 0.599 0.000 1.010 128 I CA -0.251 61.337 61.300 0.480 0.000 1.098 128 I CB 1.541 39.769 38.000 0.380 0.000 1.266 128 I HN 0.904 nan 8.210 nan 0.000 0.434 129 G N 4.221 113.236 108.800 0.358 0.000 2.715 129 G HA2 0.326 4.285 3.960 -0.001 0.000 0.221 129 G HA3 0.326 4.285 3.960 -0.001 0.000 0.221 129 G C 0.088 174.753 174.900 -0.391 0.000 1.204 129 G CA 0.059 45.265 45.100 0.177 0.000 1.063 129 G HN 1.730 nan 8.290 nan 0.000 0.586 130 G N -2.170 106.310 108.800 -0.534 0.000 2.662 130 G HA2 0.118 4.078 3.960 -0.001 0.000 0.686 130 G HA3 0.118 4.078 3.960 -0.001 0.000 0.686 130 G C 0.763 175.402 174.900 -0.433 0.000 1.271 130 G CA 0.480 44.961 45.100 -1.033 0.000 0.816 130 G HN 2.003 nan 8.290 nan 0.000 0.608 131 W N 0.246 121.263 121.300 -0.472 0.000 2.298 131 W HA -0.232 4.427 4.660 -0.001 0.000 0.328 131 W C 2.313 178.671 176.519 -0.270 0.000 1.259 131 W CA 3.188 60.333 57.345 -0.334 0.000 1.251 131 W CB -0.916 28.356 29.460 -0.313 0.000 1.161 131 W HN 0.703 nan 8.180 nan 0.000 0.466 132 T N -0.101 114.349 114.554 -0.174 0.000 2.720 132 T HA -0.261 4.088 4.350 -0.001 0.000 0.268 132 T C 1.472 176.072 174.700 -0.167 0.000 1.037 132 T CA 1.942 63.909 62.100 -0.222 0.000 1.144 132 T CB -0.835 67.854 68.868 -0.298 0.000 0.864 132 T HN 0.318 nan 8.240 nan 0.000 0.444 133 Y N 0.616 120.764 120.300 -0.253 0.000 2.523 133 Y HA 0.113 4.662 4.550 -0.001 0.000 0.279 133 Y C 2.819 178.513 175.900 -0.342 0.000 1.139 133 Y CA -0.605 57.324 58.100 -0.285 0.000 1.296 133 Y CB 0.060 38.345 38.460 -0.292 0.000 1.045 133 Y HN 0.138 nan 8.280 nan 0.000 0.538 134 S N 1.094 116.707 115.700 -0.145 0.000 2.400 134 S HA -0.136 4.333 4.470 -0.001 0.000 0.232 134 S C -0.632 173.877 174.600 -0.153 0.000 1.025 134 S CA 1.219 59.387 58.200 -0.054 0.000 0.993 134 S CB -1.204 61.925 63.200 -0.118 0.000 0.808 134 S HN 0.432 nan 8.310 nan 0.000 0.478 135 P HA -0.146 nan 4.420 nan 0.000 0.217 135 P C -0.053 177.130 177.300 -0.195 0.000 1.148 135 P CA 1.137 64.133 63.100 -0.173 0.000 0.834 135 P CB -0.444 31.160 31.700 -0.161 0.000 0.783 136 N N -1.427 117.110 118.700 -0.272 0.000 3.301 136 N HA 0.133 4.873 4.740 -0.001 0.000 0.289 136 N C -0.162 175.021 175.510 -0.544 0.000 1.343 136 N CA -0.361 52.493 53.050 -0.326 0.000 1.136 136 N CB 0.214 38.539 38.487 -0.271 0.000 1.402 136 N HN 0.059 nan 8.380 nan 0.000 0.516 137 F N 1.497 121.091 119.950 -0.593 0.000 2.463 137 F HA 0.163 4.689 4.527 -0.001 0.000 0.271 137 F C 2.221 177.511 175.800 -0.849 0.000 0.888 137 F CA 0.216 57.640 58.000 -0.960 0.000 1.149 137 F CB 0.005 37.792 39.000 -2.021 0.000 1.071 137 F HN 0.088 nan 8.300 nan 0.000 0.802 138 K N -0.129 119.971 120.400 -0.499 0.000 2.077 138 K HA -0.229 4.090 4.320 -0.001 0.000 0.213 138 K C 1.587 178.152 176.600 -0.057 0.000 1.051 138 K CA 2.415 58.637 56.287 -0.109 0.000 0.929 138 K CB -1.507 31.047 32.500 0.091 0.000 0.715 138 K HN 0.224 nan 8.250 nan 0.000 0.451 139 T N 1.741 116.243 114.554 -0.087 0.000 2.668 139 T HA -0.071 4.278 4.350 -0.001 0.000 0.262 139 T C -0.834 173.838 174.700 -0.046 0.000 1.045 139 T CA 1.442 63.510 62.100 -0.052 0.000 1.152 139 T CB -1.096 67.734 68.868 -0.063 0.000 0.864 139 T HN 0.311 nan 8.240 nan 0.000 0.419 140 P HA -0.017 nan 4.420 nan 0.000 0.216 140 P C 1.500 178.793 177.300 -0.013 0.000 1.150 140 P CA 1.420 64.506 63.100 -0.022 0.000 0.837 140 P CB -0.253 31.449 31.700 0.003 0.000 0.786 141 A N 0.973 123.760 122.820 -0.055 0.000 1.978 141 A HA -0.174 4.146 4.320 -0.001 0.000 0.220 141 A C 2.399 180.016 177.584 0.056 0.000 1.170 141 A CA 2.303 54.335 52.037 -0.008 0.000 0.636 141 A CB -1.530 17.471 19.000 0.003 0.000 0.810 141 A HN 0.411 nan 8.150 nan 0.000 0.448 142 S N -0.823 114.905 115.700 0.047 0.000 2.453 142 S HA 0.011 4.481 4.470 -0.001 0.000 0.231 142 S C 1.037 175.660 174.600 0.038 0.000 1.005 142 S CA 0.980 59.212 58.200 0.053 0.000 0.949 142 S CB -0.892 62.335 63.200 0.045 0.000 0.774 142 S HN 0.860 nan 8.310 nan 0.000 0.510 143 T N -1.235 113.337 114.554 0.029 0.000 2.885 143 T HA 0.547 4.897 4.350 -0.001 0.000 0.285 143 T C 0.489 175.208 174.700 0.031 0.000 1.019 143 T CA -0.604 61.512 62.100 0.027 0.000 1.010 143 T CB 1.995 70.875 68.868 0.019 0.000 1.022 143 T HN -0.023 nan 8.240 nan 0.000 0.466 144 E N 1.301 121.518 120.200 0.029 0.000 2.130 144 E HA -0.169 4.181 4.350 -0.001 0.000 0.196 144 E C 1.596 178.217 176.600 0.035 0.000 0.998 144 E CA 1.886 58.304 56.400 0.031 0.000 0.806 144 E CB -0.204 29.511 29.700 0.026 0.000 0.738 144 E HN 0.843 nan 8.360 nan 0.000 0.459 145 E N -0.847 119.371 120.200 0.030 0.000 2.051 145 E HA -0.056 4.293 4.350 -0.001 0.000 0.192 145 E C 2.065 178.689 176.600 0.040 0.000 0.991 145 E CA 1.302 57.719 56.400 0.029 0.000 0.799 145 E CB -0.724 28.987 29.700 0.019 0.000 0.748 145 E HN 0.391 nan 8.360 nan 0.000 0.449 146 G N 0.654 109.479 108.800 0.041 0.000 2.402 146 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.216 146 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.216 146 G C 1.531 176.495 174.900 0.107 0.000 1.162 146 G CA 0.622 45.756 45.100 0.056 0.000 0.777 146 G HN 0.092 nan 8.290 nan 0.000 0.539 147 R N -0.059 120.494 120.500 0.089 0.000 2.075 147 R HA 0.034 4.373 4.340 -0.001 0.000 0.232 147 R C 2.548 178.940 176.300 0.153 0.000 1.126 147 R CA 1.196 57.367 56.100 0.118 0.000 0.963 147 R CB -0.174 30.162 30.300 0.059 0.000 0.858 147 R HN 0.121 nan 8.270 nan 0.000 0.435 148 K N 1.097 121.555 120.400 0.097 0.000 2.032 148 K HA -0.163 4.156 4.320 -0.001 0.000 0.209 148 K C 1.891 178.541 176.600 0.083 0.000 1.048 148 K CA 1.540 57.875 56.287 0.080 0.000 0.927 148 K CB -0.104 32.427 32.500 0.051 0.000 0.712 148 K HN -0.050 nan 8.250 nan 0.000 0.441 149 K N -0.793 119.654 120.400 0.078 0.000 2.097 149 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 149 K C 1.965 178.600 176.600 0.059 0.000 1.049 149 K CA 1.154 57.471 56.287 0.051 0.000 0.933 149 K CB -0.303 32.220 32.500 0.038 0.000 0.717 149 K HN 0.072 nan 8.250 nan 0.000 0.442 150 F N 1.083 121.035 119.950 0.003 0.000 2.010 150 F HA -0.232 4.294 4.527 -0.001 0.000 0.296 150 F C 2.128 177.937 175.800 0.014 0.000 1.146 150 F CA 2.035 60.041 58.000 0.011 0.000 1.181 150 F CB -0.865 38.155 39.000 0.033 0.000 0.965 150 F HN 0.113 nan 8.300 nan 0.000 0.480 151 A N 0.019 122.995 122.820 0.260 0.000 1.915 151 A HA -0.306 4.013 4.320 -0.001 0.000 0.220 151 A C 1.948 179.535 177.584 0.006 0.000 1.198 151 A CA 2.473 54.595 52.037 0.142 0.000 0.647 151 A CB -1.244 17.842 19.000 0.143 0.000 0.825 151 A HN 0.561 nan 8.150 nan 0.000 0.456 152 D N -0.961 119.439 120.400 -0.000 0.000 2.091 152 D HA -0.090 4.549 4.640 -0.001 0.000 0.199 152 D C 2.446 178.699 176.300 -0.078 0.000 0.980 152 D CA 2.277 56.262 54.000 -0.026 0.000 0.831 152 D CB -0.819 39.978 40.800 -0.006 0.000 0.987 152 D HN 0.636 nan 8.370 nan 0.000 0.460 153 T N -1.438 113.051 114.554 -0.109 0.000 2.788 153 T HA -0.096 4.254 4.350 -0.001 0.000 0.268 153 T C 2.153 176.740 174.700 -0.188 0.000 1.044 153 T CA 1.562 63.581 62.100 -0.135 0.000 1.139 153 T CB -0.468 68.319 68.868 -0.135 0.000 0.867 153 T HN -0.095 nan 8.240 nan 0.000 0.454 154 S N 1.978 117.505 115.700 -0.289 0.000 2.359 154 S HA -0.065 4.405 4.470 -0.001 0.000 0.222 154 S C 1.880 176.362 174.600 -0.197 0.000 1.038 154 S CA 1.455 59.474 58.200 -0.301 0.000 1.051 154 S CB -0.754 62.227 63.200 -0.364 0.000 0.944 154 S HN 0.432 nan 8.310 nan 0.000 0.433 155 L N 2.202 123.328 121.223 -0.161 0.000 2.046 155 L HA -0.009 4.331 4.340 -0.001 0.000 0.208 155 L C 2.169 178.905 176.870 -0.224 0.000 1.077 155 L CA 1.882 56.606 54.840 -0.193 0.000 0.747 155 L CB -0.703 41.265 42.059 -0.152 0.000 0.896 155 L HN 0.173 nan 8.230 nan 0.000 0.432 156 K N -0.758 119.547 120.400 -0.158 0.000 2.044 156 K HA -0.240 4.080 4.320 -0.001 0.000 0.210 156 K C 2.167 178.696 176.600 -0.119 0.000 1.049 156 K CA 2.044 58.254 56.287 -0.129 0.000 0.927 156 K CB -0.373 32.075 32.500 -0.086 0.000 0.713 156 K HN 0.320 nan 8.250 nan 0.000 0.443 157 L N 1.526 122.686 121.223 -0.105 0.000 2.046 157 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 157 L C 2.509 179.353 176.870 -0.043 0.000 1.077 157 L CA 1.632 56.437 54.840 -0.058 0.000 0.747 157 L CB -0.491 41.519 42.059 -0.081 0.000 0.896 157 L HN 0.347 nan 8.230 nan 0.000 0.432 158 M N -0.336 119.195 119.600 -0.115 0.000 2.067 158 M HA -0.285 4.194 4.480 -0.001 0.000 0.260 158 M C 2.171 178.369 176.300 -0.171 0.000 1.069 158 M CA 2.426 57.676 55.300 -0.084 0.000 1.117 158 M CB -0.194 32.297 32.600 -0.182 0.000 1.334 158 M HN 0.313 nan 8.290 nan 0.000 0.407 159 K N -0.625 119.591 120.400 -0.307 0.000 2.211 159 K HA -0.088 4.231 4.320 -0.001 0.000 0.203 159 K C 1.152 177.675 176.600 -0.129 0.000 1.050 159 K CA 1.850 57.973 56.287 -0.274 0.000 0.945 159 K CB -0.492 31.648 32.500 -0.599 0.000 0.732 159 K HN 0.356 nan 8.250 nan 0.000 0.451 160 D N 0.590 120.925 120.400 -0.109 0.000 2.183 160 D HA 0.023 4.663 4.640 -0.001 0.000 0.205 160 D C 1.571 177.849 176.300 -0.037 0.000 0.962 160 D CA 0.890 54.874 54.000 -0.027 0.000 0.849 160 D CB 0.122 40.929 40.800 0.011 0.000 0.978 160 D HN 0.210 nan 8.370 nan 0.000 0.488 161 L N -0.314 120.848 121.223 -0.102 0.000 2.592 161 L HA 0.231 4.570 4.340 -0.001 0.000 0.227 161 L C 1.127 177.616 176.870 -0.636 0.000 1.127 161 L CA 0.200 54.896 54.840 -0.239 0.000 0.884 161 L CB 0.168 42.253 42.059 0.043 0.000 1.065 161 L HN 0.070 nan 8.230 nan 0.000 0.457 162 G N -0.130 108.174 108.800 -0.827 0.000 2.149 162 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.235 162 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.235 162 G C -0.050 174.271 174.900 -0.966 0.000 1.018 162 G CA -0.469 43.808 45.100 -1.372 0.000 0.728 162 G HN 0.147 nan 8.290 nan 0.000 0.508 163 F N 0.232 119.877 119.950 -0.509 0.000 2.375 163 F HA 0.466 4.993 4.527 -0.001 0.000 0.333 163 F C 1.395 177.274 175.800 0.131 0.000 1.104 163 F CA -0.290 57.630 58.000 -0.134 0.000 1.149 163 F CB 1.099 40.034 39.000 -0.108 0.000 1.190 163 F HN 0.015 nan 8.300 nan 0.000 0.533 164 D N 0.536 121.224 120.400 0.480 0.000 2.317 164 D HA 0.229 4.869 4.640 -0.001 0.000 0.211 164 D C 0.826 177.452 176.300 0.544 0.000 0.966 164 D CA 0.882 55.235 54.000 0.588 0.000 0.876 164 D CB 0.290 41.352 40.800 0.437 0.000 0.927 164 D HN 0.670 nan 8.370 nan 0.000 0.519 165 G N -0.275 108.734 108.800 0.349 0.000 2.428 165 G HA2 0.468 4.428 3.960 -0.001 0.000 0.304 165 G HA3 0.468 4.428 3.960 -0.001 0.000 0.304 165 G C -1.768 173.178 174.900 0.076 0.000 1.303 165 G CA -0.859 44.374 45.100 0.223 0.000 0.825 165 G HN 0.148 nan 8.290 nan 0.000 0.484 166 I N -2.047 118.549 120.570 0.044 0.000 2.608 166 I HA 0.829 4.999 4.170 -0.001 0.000 0.295 166 I C -1.821 174.323 176.117 0.045 0.000 1.049 166 I CA -0.957 60.349 61.300 0.010 0.000 1.063 166 I CB 2.656 40.666 38.000 0.017 0.000 1.248 166 I HN 0.368 nan 8.210 nan 0.000 0.424 167 D N 5.189 125.639 120.400 0.083 0.000 2.492 167 D HA 0.592 5.232 4.640 -0.001 0.000 0.248 167 D C -1.159 175.313 176.300 0.288 0.000 1.101 167 D CA -0.220 53.859 54.000 0.133 0.000 0.840 167 D CB 1.684 42.554 40.800 0.116 0.000 1.209 167 D HN 0.533 nan 8.370 nan 0.000 0.524 168 I N 3.307 124.057 120.570 0.301 0.000 2.428 168 I HA 0.319 4.489 4.170 -0.001 0.000 0.296 168 I C 0.357 176.692 176.117 0.364 0.000 0.985 168 I CA -0.324 61.211 61.300 0.392 0.000 1.260 168 I CB 1.392 39.603 38.000 0.352 0.000 1.389 168 I HN 0.393 nan 8.210 nan 0.000 0.484 169 N N 5.686 124.613 118.700 0.379 0.000 2.746 169 N HA 0.115 4.855 4.740 -0.001 0.000 0.250 169 N C -1.681 173.859 175.510 0.050 0.000 1.146 169 N CA -0.538 52.673 53.050 0.269 0.000 0.828 169 N CB 0.680 39.406 38.487 0.399 0.000 1.158 169 N HN 0.501 nan 8.380 nan 0.000 0.519 170 W N 3.573 124.574 121.300 -0.499 0.000 2.311 170 W HA 0.366 5.025 4.660 -0.000 0.000 0.317 170 W C -0.920 175.271 176.519 -0.546 0.000 1.065 170 W CA -0.771 56.077 57.345 -0.829 0.000 1.364 170 W CB 0.332 28.832 29.460 -1.600 0.000 1.233 170 W HN 0.373 nan 8.180 nan 0.000 0.409 171 E N 5.468 125.514 120.200 -0.257 0.000 2.121 171 E HA 0.314 4.663 4.350 -0.001 0.000 0.255 171 E C -1.496 174.748 176.600 -0.594 0.000 0.906 171 E CA -0.129 55.646 56.400 -1.041 0.000 0.745 171 E CB 0.814 29.857 29.700 -1.095 0.000 1.155 171 E HN 0.238 nan 8.360 nan 0.000 0.424 172 Y N 1.283 121.564 120.300 -0.032 0.000 2.544 172 Y HA 0.329 4.879 4.550 -0.001 0.000 0.342 172 Y C -2.160 173.420 175.900 -0.533 0.000 1.062 172 Y CA -2.930 55.031 58.100 -0.232 0.000 1.023 172 Y CB 2.068 40.460 38.460 -0.113 0.000 1.308 172 Y HN 0.310 nan 8.280 nan 0.000 0.457 173 P HA -0.051 nan 4.420 nan 0.000 0.245 173 P C 0.358 177.472 177.300 -0.311 0.000 1.347 173 P CA 0.471 62.967 63.100 -1.007 0.000 1.314 173 P CB -0.131 30.860 31.700 -1.182 0.000 1.679 174 E N 1.925 122.065 120.200 -0.099 0.000 2.533 174 E HA -0.138 4.211 4.350 -0.001 0.000 0.203 174 E C -0.383 176.206 176.600 -0.019 0.000 1.101 174 E CA 0.324 56.713 56.400 -0.018 0.000 0.894 174 E CB -0.557 29.166 29.700 0.039 0.000 0.843 174 E HN 0.474 nan 8.360 nan 0.000 0.552 175 D N -2.025 118.354 120.400 -0.036 0.000 2.710 175 D HA -0.004 4.636 4.640 -0.001 0.000 0.276 175 D C 0.210 176.497 176.300 -0.021 0.000 1.267 175 D CA -0.708 53.283 54.000 -0.016 0.000 0.772 175 D CB 0.486 41.290 40.800 0.007 0.000 1.299 175 D HN -0.157 nan 8.370 nan 0.000 0.421 176 E N 0.437 120.632 120.200 -0.007 0.000 2.136 176 E HA -0.326 4.024 4.350 -0.001 0.000 0.202 176 E C 1.606 178.211 176.600 0.008 0.000 1.019 176 E CA 2.380 58.780 56.400 -0.000 0.000 0.819 176 E CB 0.031 29.735 29.700 0.005 0.000 0.739 176 E HN 0.400 nan 8.360 nan 0.000 0.458 177 K N 0.296 120.706 120.400 0.018 0.000 2.025 177 K HA -0.097 4.222 4.320 -0.001 0.000 0.207 177 K C 2.157 178.785 176.600 0.046 0.000 1.049 177 K CA 1.869 58.177 56.287 0.035 0.000 0.933 177 K CB -0.275 32.249 32.500 0.040 0.000 0.714 177 K HN 0.248 nan 8.250 nan 0.000 0.438 178 Q N -0.228 119.591 119.800 0.033 0.000 2.124 178 Q HA -0.072 4.267 4.340 -0.001 0.000 0.202 178 Q C 2.122 178.062 176.000 -0.101 0.000 0.977 178 Q CA 1.373 57.192 55.803 0.026 0.000 0.850 178 Q CB -0.250 28.476 28.738 -0.020 0.000 0.901 178 Q HN 0.469 nan 8.270 nan 0.000 0.429 179 A N 1.641 124.407 122.820 -0.090 0.000 1.865 179 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 179 A C 1.801 179.403 177.584 0.030 0.000 1.191 179 A CA 1.955 53.963 52.037 -0.048 0.000 0.623 179 A CB -0.731 18.255 19.000 -0.024 0.000 0.826 179 A HN 0.301 nan 8.150 nan 0.000 0.444 180 N N 0.406 119.127 118.700 0.034 0.000 2.069 180 N HA -0.131 4.609 4.740 -0.001 0.000 0.191 180 N C 1.225 176.784 175.510 0.080 0.000 1.031 180 N CA 1.653 54.734 53.050 0.052 0.000 0.852 180 N CB -0.330 38.183 38.487 0.044 0.000 1.018 180 N HN 0.457 nan 8.380 nan 0.000 0.423 181 D N -0.605 119.861 120.400 0.109 0.000 2.218 181 D HA -0.129 4.511 4.640 -0.001 0.000 0.204 181 D C 1.511 177.955 176.300 0.241 0.000 0.976 181 D CA 0.475 54.569 54.000 0.157 0.000 0.853 181 D CB -0.258 40.666 40.800 0.207 0.000 0.939 181 D HN 0.210 nan 8.370 nan 0.000 0.481 182 F N 1.420 121.377 119.950 0.013 0.000 2.325 182 F HA -0.094 4.433 4.527 -0.001 0.000 0.299 182 F C 2.035 177.803 175.800 -0.054 0.000 1.090 182 F CA 0.227 58.214 58.000 -0.022 0.000 1.392 182 F CB -0.405 38.452 39.000 -0.237 0.000 1.053 182 F HN -0.231 nan 8.300 nan 0.000 0.521 183 V N 0.510 120.442 119.914 0.029 0.000 2.270 183 V HA -0.306 3.813 4.120 -0.001 0.000 0.245 183 V C 2.628 178.653 176.094 -0.115 0.000 1.043 183 V CA 1.794 64.062 62.300 -0.053 0.000 1.014 183 V CB -0.800 31.047 31.823 0.040 0.000 0.645 183 V HN 0.257 nan 8.190 nan 0.000 0.447 184 L N -0.817 120.385 121.223 -0.034 0.000 2.083 184 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 184 L C 2.476 179.298 176.870 -0.080 0.000 1.083 184 L CA 1.284 56.086 54.840 -0.064 0.000 0.752 184 L CB -0.597 41.465 42.059 0.005 0.000 0.899 184 L HN 0.345 nan 8.230 nan 0.000 0.433 185 L N -0.470 120.750 121.223 -0.006 0.000 2.017 185 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 185 L C 2.353 179.182 176.870 -0.069 0.000 1.073 185 L CA 1.576 56.404 54.840 -0.019 0.000 0.745 185 L CB -0.345 41.724 42.059 0.016 0.000 0.894 185 L HN 0.052 nan 8.230 nan 0.000 0.432 186 L N -0.058 121.084 121.223 -0.135 0.000 2.046 186 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 186 L C 2.560 179.190 176.870 -0.399 0.000 1.077 186 L CA 1.841 56.552 54.840 -0.215 0.000 0.747 186 L CB -1.111 40.764 42.059 -0.306 0.000 0.896 186 L HN 0.377 nan 8.230 nan 0.000 0.432 187 K N -0.637 119.289 120.400 -0.789 0.000 2.044 187 K HA -0.229 4.091 4.320 -0.001 0.000 0.210 187 K C 2.018 178.411 176.600 -0.344 0.000 1.049 187 K CA 1.640 57.307 56.287 -1.034 0.000 0.927 187 K CB -0.119 31.830 32.500 -0.918 0.000 0.713 187 K HN 0.285 nan 8.250 nan 0.000 0.443 188 A N 0.852 123.564 122.820 -0.180 0.000 1.865 188 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 188 A C 2.489 180.087 177.584 0.022 0.000 1.191 188 A CA 1.783 53.799 52.037 -0.035 0.000 0.623 188 A CB -1.141 17.870 19.000 0.019 0.000 0.826 188 A HN 0.600 nan 8.150 nan 0.000 0.444 189 C N -1.325 118.006 119.300 0.050 0.000 2.425 189 C HA -0.045 4.415 4.460 -0.001 0.000 0.277 189 C C 2.851 177.888 174.990 0.079 0.000 1.280 189 C CA 1.416 60.500 59.018 0.109 0.000 1.744 189 C CB -1.215 26.628 27.740 0.172 0.000 1.989 189 C HN 0.767 nan 8.230 nan 0.000 0.491 190 R N 1.661 122.187 120.500 0.042 0.000 2.062 190 R HA -0.103 4.237 4.340 -0.001 0.000 0.231 190 R C 1.941 178.308 176.300 0.112 0.000 1.136 190 R CA 1.890 58.048 56.100 0.097 0.000 0.948 190 R CB -0.730 29.657 30.300 0.145 0.000 0.845 190 R HN 0.570 nan 8.270 nan 0.000 0.430 191 E N -0.105 120.141 120.200 0.077 0.000 2.097 191 E HA -0.230 4.119 4.350 -0.001 0.000 0.196 191 E C 1.918 178.580 176.600 0.103 0.000 1.000 191 E CA 1.390 57.843 56.400 0.089 0.000 0.804 191 E CB -0.228 29.506 29.700 0.057 0.000 0.740 191 E HN 0.531 nan 8.360 nan 0.000 0.454 192 A N 0.964 123.840 122.820 0.094 0.000 1.841 192 A HA -0.168 4.151 4.320 -0.001 0.000 0.214 192 A C 2.123 179.787 177.584 0.135 0.000 1.195 192 A CA 1.118 53.214 52.037 0.098 0.000 0.611 192 A CB -0.577 18.466 19.000 0.072 0.000 0.835 192 A HN 0.107 nan 8.150 nan 0.000 0.443 193 L N 0.165 121.472 121.223 0.140 0.000 2.083 193 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 193 L C 1.894 178.954 176.870 0.317 0.000 1.083 193 L CA 1.922 56.886 54.840 0.206 0.000 0.752 193 L CB -0.704 41.482 42.059 0.212 0.000 0.899 193 L HN 0.325 nan 8.230 nan 0.000 0.433 194 D N -0.581 119.961 120.400 0.237 0.000 2.097 194 D HA -0.154 4.485 4.640 -0.001 0.000 0.195 194 D C 2.271 178.696 176.300 0.208 0.000 0.989 194 D CA 1.444 55.573 54.000 0.215 0.000 0.827 194 D CB -0.183 40.712 40.800 0.158 0.000 0.966 194 D HN 0.307 nan 8.370 nan 0.000 0.456 195 A N -0.107 122.826 122.820 0.187 0.000 1.908 195 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 195 A C 2.216 179.931 177.584 0.219 0.000 1.181 195 A CA 1.441 53.577 52.037 0.165 0.000 0.627 195 A CB -1.156 17.930 19.000 0.143 0.000 0.818 195 A HN 0.398 nan 8.150 nan 0.000 0.445 196 Y N 1.146 121.540 120.300 0.156 0.000 2.145 196 Y HA -0.223 4.327 4.550 -0.001 0.000 0.286 196 Y C 2.814 178.916 175.900 0.336 0.000 1.145 196 Y CA 1.963 60.191 58.100 0.213 0.000 1.148 196 Y CB -0.159 38.364 38.460 0.105 0.000 0.981 196 Y HN 0.339 nan 8.280 nan 0.000 0.507 197 S N 0.420 116.357 115.700 0.394 0.000 2.370 197 S HA -0.275 4.194 4.470 -0.001 0.000 0.226 197 S C 2.230 176.907 174.600 0.127 0.000 1.033 197 S CA 1.049 59.416 58.200 0.278 0.000 1.011 197 S CB -0.840 62.507 63.200 0.246 0.000 0.852 197 S HN 0.644 nan 8.310 nan 0.000 0.457 198 A N 1.974 124.858 122.820 0.107 0.000 1.883 198 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 198 A C 2.011 179.578 177.584 -0.028 0.000 1.186 198 A CA 1.639 53.702 52.037 0.043 0.000 0.624 198 A CB -0.511 18.521 19.000 0.053 0.000 0.822 198 A HN 0.490 nan 8.150 nan 0.000 0.444 199 K N -1.261 119.102 120.400 -0.063 0.000 2.360 199 K HA -0.103 4.217 4.320 -0.001 0.000 0.201 199 K C -0.269 175.979 176.600 -0.587 0.000 1.046 199 K CA 1.136 57.257 56.287 -0.277 0.000 0.945 199 K CB -0.143 32.174 32.500 -0.304 0.000 0.750 199 K HN 0.711 nan 8.250 nan 0.000 0.464 200 H N -1.280 117.688 119.070 -0.171 0.000 2.439 200 H HA 0.159 4.715 4.556 -0.001 0.000 0.230 200 H C -2.210 173.070 175.328 -0.081 0.000 1.420 200 H CA -1.636 54.320 56.048 -0.153 0.000 1.305 200 H CB 0.932 30.543 29.762 -0.251 0.000 1.667 200 H HN -0.016 nan 8.280 nan 0.000 0.515 201 P HA -0.150 nan 4.420 nan 0.000 0.217 201 P C 0.418 177.718 177.300 -0.001 0.000 1.148 201 P CA 1.259 64.357 63.100 -0.004 0.000 0.828 201 P CB 0.233 31.921 31.700 -0.020 0.000 0.783 202 N N -1.112 117.589 118.700 0.002 0.000 2.501 202 N HA 0.090 4.829 4.740 -0.001 0.000 0.195 202 N C 1.008 176.516 175.510 -0.004 0.000 1.213 202 N CA -0.001 53.048 53.050 -0.002 0.000 0.864 202 N CB -0.022 38.464 38.487 -0.001 0.000 0.999 202 N HN 0.163 nan 8.380 nan 0.000 0.454 203 G N -0.285 108.515 108.800 0.001 0.000 2.938 203 G HA2 0.401 4.360 3.960 -0.001 0.000 0.258 203 G HA3 0.401 4.360 3.960 -0.001 0.000 0.258 203 G C -0.633 174.211 174.900 -0.093 0.000 1.356 203 G CA -0.587 44.498 45.100 -0.024 0.000 1.052 203 G HN -0.026 nan 8.290 nan 0.000 0.550 204 K N 0.345 120.619 120.400 -0.209 0.000 2.095 204 K HA 0.366 4.685 4.320 -0.001 0.000 0.252 204 K C -0.298 175.897 176.600 -0.676 0.000 0.977 204 K CA -0.741 55.321 56.287 -0.376 0.000 0.900 204 K CB 1.233 33.506 32.500 -0.378 0.000 1.060 204 K HN 0.150 nan 8.250 nan 0.000 0.449 205 K N 1.372 121.492 120.400 -0.466 0.000 2.126 205 K HA 0.309 4.629 4.320 -0.001 0.000 0.257 205 K C -0.173 176.060 176.600 -0.613 0.000 1.007 205 K CA 0.005 56.066 56.287 -0.377 0.000 0.928 205 K CB 0.336 32.774 32.500 -0.104 0.000 1.013 205 K HN 0.365 nan 8.250 nan 0.000 0.473 206 F N 0.824 120.861 119.950 0.145 0.000 2.507 206 F HA 0.297 4.823 4.527 -0.001 0.000 0.327 206 F C 0.122 175.995 175.800 0.121 0.000 1.068 206 F CA -1.300 56.790 58.000 0.150 0.000 0.965 206 F CB 0.955 40.054 39.000 0.166 0.000 1.192 206 F HN -0.012 nan 8.300 nan 0.000 0.476 207 L N 2.843 124.240 121.223 0.289 0.000 2.357 207 L HA 0.466 4.806 4.340 -0.001 0.000 0.273 207 L C -0.566 176.352 176.870 0.080 0.000 1.080 207 L CA -0.666 54.265 54.840 0.151 0.000 0.803 207 L CB 0.960 43.097 42.059 0.130 0.000 1.174 207 L HN 0.445 nan 8.230 nan 0.000 0.443 208 L N 2.670 123.885 121.223 -0.012 0.000 2.406 208 L HA 0.724 5.064 4.340 -0.001 0.000 0.272 208 L C -0.094 176.653 176.870 -0.205 0.000 0.980 208 L CA 0.132 54.944 54.840 -0.048 0.000 0.831 208 L CB 1.685 43.748 42.059 0.007 0.000 1.253 208 L HN 0.865 nan 8.230 nan 0.000 0.406 209 T N 2.792 117.201 114.554 -0.241 0.000 2.887 209 T HA 0.850 5.200 4.350 -0.001 0.000 0.292 209 T C -0.385 174.215 174.700 -0.167 0.000 1.087 209 T CA -0.693 61.179 62.100 -0.379 0.000 1.009 209 T CB 1.692 70.136 68.868 -0.706 0.000 1.203 209 T HN 0.761 nan 8.240 nan 0.000 0.518 210 I N -1.865 118.623 120.570 -0.137 0.000 2.802 210 I HA 0.847 5.016 4.170 -0.001 0.000 0.298 210 I C -0.676 175.558 176.117 0.196 0.000 1.176 210 I CA -1.827 59.508 61.300 0.058 0.000 1.025 210 I CB 1.954 39.955 38.000 0.002 0.000 1.243 210 I HN 0.917 nan 8.210 nan 0.000 0.424 211 A N 3.617 126.634 122.820 0.329 0.000 2.269 211 A HA 0.680 5.000 4.320 -0.001 0.000 0.302 211 A C 0.182 178.000 177.584 0.389 0.000 1.266 211 A CA -0.189 52.092 52.037 0.407 0.000 0.894 211 A CB 0.064 19.363 19.000 0.499 0.000 1.147 211 A HN 0.898 nan 8.150 nan 0.000 0.537 212 S N 2.910 118.867 115.700 0.429 0.000 2.621 212 S HA 0.797 5.267 4.470 -0.001 0.000 0.302 212 S C -2.972 171.897 174.600 0.448 0.000 1.093 212 S CA -1.722 56.789 58.200 0.519 0.000 1.017 212 S CB 1.688 65.361 63.200 0.788 0.000 1.077 212 S HN 0.500 nan 8.310 nan 0.000 0.517 213 P HA 0.270 nan 4.420 nan 0.000 0.281 213 P C 0.308 177.831 177.300 0.372 0.000 1.286 213 P CA -0.301 63.030 63.100 0.385 0.000 0.772 213 P CB 1.096 32.931 31.700 0.226 0.000 0.862 214 A N 3.999 126.960 122.820 0.234 0.000 2.119 214 A HA 0.145 4.464 4.320 -0.001 0.000 0.217 214 A C 1.387 179.122 177.584 0.251 0.000 1.153 214 A CA 0.745 52.936 52.037 0.256 0.000 0.692 214 A CB -0.836 18.342 19.000 0.297 0.000 0.799 214 A HN 0.598 nan 8.150 nan 0.000 0.458 215 G N 0.069 108.858 108.800 -0.018 0.000 2.364 215 G HA2 0.409 4.368 3.960 -0.001 0.000 0.267 215 G HA3 0.409 4.368 3.960 -0.001 0.000 0.267 215 G C -1.511 173.108 174.900 -0.468 0.000 1.233 215 G CA -0.846 44.131 45.100 -0.205 0.000 0.885 215 G HN 0.092 nan 8.290 nan 0.000 0.490 216 P HA -0.150 nan 4.420 nan 0.000 0.215 216 P C 1.791 178.729 177.300 -0.603 0.000 1.157 216 P CA 1.078 63.609 63.100 -0.948 0.000 0.868 216 P CB 0.253 31.755 31.700 -0.329 0.000 0.788 217 Q N -1.114 118.515 119.800 -0.285 0.000 2.297 217 Q HA -0.186 4.153 4.340 -0.001 0.000 0.208 217 Q C 1.586 177.449 176.000 -0.230 0.000 0.981 217 Q CA 1.373 57.061 55.803 -0.192 0.000 0.876 217 Q CB -0.449 28.234 28.738 -0.091 0.000 0.921 217 Q HN 0.453 nan 8.270 nan 0.000 0.446 218 N N -1.206 117.293 118.700 -0.334 0.000 2.414 218 N HA -0.073 4.666 4.740 -0.001 0.000 0.189 218 N C 1.496 176.918 175.510 -0.148 0.000 1.039 218 N CA 0.608 53.475 53.050 -0.306 0.000 0.889 218 N CB -0.032 38.089 38.487 -0.609 0.000 1.085 218 N HN 0.304 nan 8.380 nan 0.000 0.442 219 Y N 0.271 120.567 120.300 -0.007 0.000 2.483 219 Y HA 0.121 4.671 4.550 -0.001 0.000 0.291 219 Y C 1.329 177.232 175.900 0.004 0.000 1.143 219 Y CA 0.480 58.614 58.100 0.057 0.000 1.289 219 Y CB -0.438 38.138 38.460 0.193 0.000 0.983 219 Y HN -0.004 nan 8.280 nan 0.000 0.556 220 N N 1.201 119.902 118.700 0.002 0.000 2.520 220 N HA -0.094 4.646 4.740 -0.001 0.000 0.185 220 N C 1.117 176.642 175.510 0.025 0.000 1.068 220 N CA 0.970 54.052 53.050 0.053 0.000 0.911 220 N CB -0.081 38.380 38.487 -0.043 0.000 0.961 220 N HN 0.602 nan 8.380 nan 0.000 0.446 221 K N 0.021 120.423 120.400 0.003 0.000 2.314 221 K HA 0.149 4.469 4.320 -0.001 0.000 0.198 221 K C 0.545 177.152 176.600 0.012 0.000 1.045 221 K CA 0.045 56.329 56.287 -0.005 0.000 0.988 221 K CB 0.476 32.956 32.500 -0.032 0.000 0.783 221 K HN 0.108 nan 8.250 nan 0.000 0.484 222 L N 1.839 123.089 121.223 0.044 0.000 2.426 222 L HA 0.056 4.396 4.340 -0.001 0.000 0.271 222 L C 0.412 177.303 176.870 0.035 0.000 1.169 222 L CA -0.170 54.704 54.840 0.057 0.000 0.836 222 L CB 0.250 42.380 42.059 0.119 0.000 1.112 222 L HN -0.186 nan 8.230 nan 0.000 0.465 223 K N 2.882 123.300 120.400 0.031 0.000 2.737 223 K HA 0.164 4.483 4.320 -0.001 0.000 0.251 223 K C 1.113 177.736 176.600 0.038 0.000 1.280 223 K CA -0.015 56.286 56.287 0.023 0.000 1.219 223 K CB -0.266 32.249 32.500 0.025 0.000 1.587 223 K HN 0.501 nan 8.250 nan 0.000 0.279 224 L N -0.001 121.237 121.223 0.025 0.000 1.978 224 L HA -0.348 3.992 4.340 -0.001 0.000 0.218 224 L C 2.233 179.163 176.870 0.100 0.000 1.075 224 L CA 1.891 56.765 54.840 0.056 0.000 0.767 224 L CB -0.643 41.236 42.059 -0.300 0.000 0.890 224 L HN 0.533 nan 8.230 nan 0.000 0.434 225 A N -1.035 121.783 122.820 -0.005 0.000 1.940 225 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 225 A C 2.264 179.862 177.584 0.024 0.000 1.176 225 A CA 1.624 53.663 52.037 0.004 0.000 0.631 225 A CB -0.398 18.586 19.000 -0.027 0.000 0.814 225 A HN 0.391 nan 8.150 nan 0.000 0.446 226 E N -0.273 119.943 120.200 0.027 0.000 2.046 226 E HA -0.119 4.231 4.350 -0.001 0.000 0.190 226 E C 2.092 178.709 176.600 0.028 0.000 0.982 226 E CA 1.284 57.695 56.400 0.018 0.000 0.800 226 E CB -0.343 29.389 29.700 0.053 0.000 0.756 226 E HN 0.722 nan 8.360 nan 0.000 0.449 227 M N 0.432 120.076 119.600 0.072 0.000 2.149 227 M HA -0.195 4.284 4.480 -0.001 0.000 0.261 227 M C 1.919 178.229 176.300 0.016 0.000 1.064 227 M CA 1.645 56.963 55.300 0.029 0.000 1.102 227 M CB -0.288 32.216 32.600 -0.159 0.000 1.369 227 M HN -0.057 nan 8.290 nan 0.000 0.408 228 D N 0.680 121.200 120.400 0.199 0.000 2.182 228 D HA -0.154 4.485 4.640 -0.001 0.000 0.201 228 D C 1.663 177.981 176.300 0.030 0.000 0.986 228 D CA 1.304 55.482 54.000 0.297 0.000 0.847 228 D CB 0.078 41.096 40.800 0.364 0.000 0.942 228 D HN 0.269 nan 8.370 nan 0.000 0.467 229 K N -1.061 119.242 120.400 -0.163 0.000 2.211 229 K HA -0.185 4.135 4.320 -0.001 0.000 0.204 229 K C 1.487 177.816 176.600 -0.451 0.000 1.047 229 K CA 1.136 57.209 56.287 -0.356 0.000 0.935 229 K CB -0.204 31.956 32.500 -0.566 0.000 0.728 229 K HN 0.433 nan 8.250 nan 0.000 0.452 230 Y N 0.193 120.473 120.300 -0.032 0.000 2.497 230 Y HA 0.169 4.718 4.550 -0.001 0.000 0.265 230 Y C 0.716 176.569 175.900 -0.078 0.000 1.111 230 Y CA -0.478 57.590 58.100 -0.054 0.000 1.288 230 Y CB 0.432 38.838 38.460 -0.090 0.000 1.082 230 Y HN -0.143 nan 8.280 nan 0.000 0.536 231 L N 0.317 121.531 121.223 -0.016 0.000 2.307 231 L HA 0.190 4.530 4.340 -0.001 0.000 0.282 231 L C 0.317 177.180 176.870 -0.013 0.000 1.051 231 L CA -0.216 54.558 54.840 -0.111 0.000 0.804 231 L CB 1.425 43.250 42.059 -0.391 0.000 1.197 231 L HN 0.054 nan 8.230 nan 0.000 0.431 232 D N 1.599 121.975 120.400 -0.041 0.000 2.084 232 D HA -0.036 4.604 4.640 -0.001 0.000 0.196 232 D C -0.386 176.078 176.300 0.273 0.000 0.985 232 D CA 2.003 56.052 54.000 0.081 0.000 0.826 232 D CB 0.199 41.007 40.800 0.012 0.000 0.978 232 D HN 0.377 nan 8.370 nan 0.000 0.456 233 F N -3.478 116.514 119.950 0.069 0.000 2.741 233 F HA 0.587 5.114 4.527 -0.001 0.000 0.313 233 F C -2.004 173.910 175.800 0.190 0.000 1.153 233 F CA -1.633 56.478 58.000 0.186 0.000 0.931 233 F CB 0.667 39.738 39.000 0.118 0.000 1.335 233 F HN -0.315 nan 8.300 nan 0.000 0.460 234 W N 1.474 122.981 121.300 0.345 0.000 2.587 234 W HA 0.522 5.181 4.660 -0.000 0.000 0.324 234 W C -0.896 175.814 176.519 0.318 0.000 1.040 234 W CA -0.772 56.730 57.345 0.261 0.000 1.222 234 W CB 1.578 31.200 29.460 0.270 0.000 1.381 234 W HN 0.326 nan 8.180 nan 0.000 0.483 235 N N 3.879 122.879 118.700 0.500 0.000 2.527 235 N HA 0.178 4.918 4.740 -0.001 0.000 0.236 235 N C -1.111 174.583 175.510 0.307 0.000 0.999 235 N CA -0.595 52.693 53.050 0.396 0.000 0.935 235 N CB 1.496 40.230 38.487 0.411 0.000 1.132 235 N HN 0.313 nan 8.380 nan 0.000 0.511 236 L N 2.980 124.306 121.223 0.172 0.000 2.433 236 L HA 0.207 4.547 4.340 -0.001 0.000 0.275 236 L C 0.443 177.267 176.870 -0.078 0.000 1.128 236 L CA 0.233 55.091 54.840 0.029 0.000 0.875 236 L CB 0.211 42.171 42.059 -0.165 0.000 1.171 236 L HN 0.411 nan 8.230 nan 0.000 0.463 237 M N 6.311 125.850 119.600 -0.102 0.000 2.821 237 M HA 0.196 4.676 4.480 -0.001 0.000 0.305 237 M C 0.496 176.398 176.300 -0.663 0.000 1.466 237 M CA 0.087 55.060 55.300 -0.545 0.000 1.526 237 M CB 0.105 32.587 32.600 -0.195 0.000 1.321 237 M HN 0.763 nan 8.290 nan 0.000 0.492 238 A N 4.861 127.222 122.820 -0.765 0.000 3.245 238 A HA 0.517 4.837 4.320 -0.001 0.000 0.282 238 A C -0.947 176.156 177.584 -0.802 0.000 1.417 238 A CA -0.384 51.400 52.037 -0.421 0.000 1.149 238 A CB -0.542 18.357 19.000 -0.168 0.000 1.155 238 A HN 0.761 nan 8.150 nan 0.000 0.602 239 Y N -3.838 116.040 120.300 -0.704 0.000 2.788 239 Y HA 0.468 5.018 4.550 -0.001 0.000 0.335 239 Y C -0.355 175.285 175.900 -0.434 0.000 1.287 239 Y CA -2.028 55.657 58.100 -0.691 0.000 1.068 239 Y CB 0.078 38.415 38.460 -0.204 0.000 1.340 239 Y HN 0.250 nan 8.280 nan 0.000 0.449 240 D N 0.364 120.852 120.400 0.146 0.000 2.689 240 D HA -0.191 4.449 4.640 -0.001 0.000 0.237 240 D C 0.174 176.764 176.300 0.483 0.000 1.148 240 D CA 0.940 55.154 54.000 0.356 0.000 0.656 240 D CB -0.865 40.122 40.800 0.312 0.000 1.050 240 D HN 0.421 nan 8.370 nan 0.000 0.426 241 F N 0.433 120.565 119.950 0.303 0.000 2.293 241 F HA -0.010 4.517 4.527 -0.001 0.000 0.297 241 F C 1.946 178.025 175.800 0.464 0.000 1.089 241 F CA 0.431 58.610 58.000 0.298 0.000 1.377 241 F CB -0.249 38.958 39.000 0.345 0.000 1.051 241 F HN -0.032 nan 8.300 nan 0.000 0.511 242 S N -1.425 114.551 115.700 0.460 0.000 2.599 242 S HA 0.908 5.377 4.470 -0.001 0.000 0.294 242 S C -0.130 174.209 174.600 -0.435 0.000 1.094 242 S CA -0.238 58.025 58.200 0.104 0.000 0.931 242 S CB 2.432 65.721 63.200 0.149 0.000 1.093 242 S HN 0.387 nan 8.310 nan 0.000 0.488 243 G N 0.376 108.499 108.800 -1.128 0.000 2.325 243 G HA2 0.385 4.345 3.960 -0.001 0.000 0.295 243 G HA3 0.385 4.345 3.960 -0.001 0.000 0.295 243 G C 0.452 174.808 174.900 -0.907 0.000 1.274 243 G CA 0.019 44.315 45.100 -1.341 0.000 0.857 243 G HN 1.331 nan 8.290 nan 0.000 0.499 244 S N -1.004 114.505 115.700 -0.319 0.000 2.407 244 S HA -0.223 4.247 4.470 -0.001 0.000 0.235 244 S C 2.015 176.833 174.600 0.364 0.000 1.036 244 S CA 2.432 60.776 58.200 0.241 0.000 1.013 244 S CB -0.872 62.493 63.200 0.274 0.000 0.820 244 S HN 1.284 nan 8.310 nan 0.000 0.476 245 W N 1.869 123.323 121.300 0.257 0.000 2.632 245 W HA 0.336 4.996 4.660 -0.001 0.000 0.248 245 W C -0.124 176.553 176.519 0.262 0.000 1.259 245 W CA -0.089 57.385 57.345 0.215 0.000 1.288 245 W CB -0.559 28.995 29.460 0.158 0.000 1.136 245 W HN 0.007 nan 8.180 nan 0.000 0.640 246 D N 0.678 121.173 120.400 0.157 0.000 2.437 246 D HA 0.163 4.803 4.640 -0.001 0.000 0.259 246 D C 0.694 177.188 176.300 0.324 0.000 1.118 246 D CA -0.425 53.703 54.000 0.214 0.000 1.017 246 D CB 1.359 42.189 40.800 0.050 0.000 1.120 246 D HN -0.072 nan 8.370 nan 0.000 0.541 247 K N -0.651 119.876 120.400 0.211 0.000 2.370 247 K HA 0.235 4.554 4.320 -0.001 0.000 0.194 247 K C -0.238 176.452 176.600 0.150 0.000 1.070 247 K CA 0.070 56.402 56.287 0.075 0.000 0.998 247 K CB 1.041 33.547 32.500 0.011 0.000 0.911 247 K HN 0.031 nan 8.250 nan 0.000 0.533 248 V N 1.792 121.824 119.914 0.197 0.000 2.680 248 V HA 0.169 4.289 4.120 -0.001 0.000 0.309 248 V C -0.503 175.454 176.094 -0.228 0.000 1.052 248 V CA -0.960 61.370 62.300 0.051 0.000 0.908 248 V CB 1.938 33.734 31.823 -0.046 0.000 1.001 248 V HN 0.256 nan 8.190 nan 0.000 0.431 249 S N 3.216 118.587 115.700 -0.548 0.000 2.562 249 S HA 0.681 5.150 4.470 -0.001 0.000 0.281 249 S C 0.167 174.187 174.600 -0.967 0.000 1.333 249 S CA 0.040 57.379 58.200 -1.435 0.000 1.052 249 S CB 1.253 63.694 63.200 -1.265 0.000 0.884 249 S HN 1.249 nan 8.310 nan 0.000 0.506 250 G N 0.628 108.852 108.800 -0.961 0.000 2.766 250 G HA2 0.553 4.512 3.960 -0.001 0.000 0.288 250 G HA3 0.553 4.512 3.960 -0.001 0.000 0.288 250 G C -1.731 172.988 174.900 -0.301 0.000 1.408 250 G CA -1.051 43.767 45.100 -0.470 0.000 0.852 250 G HN 0.823 nan 8.290 nan 0.000 0.487 251 H N 0.468 119.547 119.070 0.015 0.000 2.742 251 H HA 0.247 4.803 4.556 -0.001 0.000 0.302 251 H C 1.467 176.931 175.328 0.227 0.000 1.069 251 H CA -0.166 55.953 56.048 0.119 0.000 1.446 251 H CB 1.659 31.498 29.762 0.128 0.000 1.462 251 H HN 0.519 nan 8.280 nan 0.000 0.499 252 M N 1.314 121.093 119.600 0.299 0.000 2.558 252 M HA 0.077 4.557 4.480 -0.001 0.000 0.255 252 M C 0.198 176.489 176.300 -0.015 0.000 1.113 252 M CA 0.893 56.334 55.300 0.235 0.000 1.097 252 M CB 0.663 33.358 32.600 0.159 0.000 1.426 252 M HN 0.324 nan 8.290 nan 0.000 0.488 253 S N -0.097 115.606 115.700 0.004 0.000 2.801 253 S HA 0.271 4.741 4.470 -0.001 0.000 0.236 253 S C -0.624 174.020 174.600 0.073 0.000 0.852 253 S CA -1.030 57.001 58.200 -0.281 0.000 1.089 253 S CB -1.301 61.759 63.200 -0.233 0.000 1.376 253 S HN 0.626 nan 8.310 nan 0.000 0.470 254 N N 0.780 119.667 118.700 0.312 0.000 2.503 254 N HA 0.227 4.966 4.740 -0.001 0.000 0.267 254 N C 0.966 176.508 175.510 0.054 0.000 1.214 254 N CA -0.493 52.633 53.050 0.128 0.000 0.959 254 N CB 1.170 39.713 38.487 0.092 0.000 1.142 254 N HN 0.022 nan 8.380 nan 0.000 0.455 255 V N 0.495 120.300 119.914 -0.181 0.000 2.346 255 V HA 0.064 4.184 4.120 -0.001 0.000 0.244 255 V C 0.473 176.229 176.094 -0.563 0.000 1.037 255 V CA 1.219 63.196 62.300 -0.538 0.000 1.029 255 V CB -0.630 30.678 31.823 -0.858 0.000 0.663 255 V HN 0.555 nan 8.190 nan 0.000 0.454 256 F N -0.526 119.364 119.950 -0.101 0.000 2.538 256 F HA 0.533 5.060 4.527 -0.000 0.000 0.325 256 F C -2.448 173.324 175.800 -0.047 0.000 1.066 256 F CA -2.814 55.144 58.000 -0.070 0.000 0.946 256 F CB 1.344 40.312 39.000 -0.053 0.000 1.199 256 F HN -0.124 nan 8.300 nan 0.000 0.473 257 P HA -0.003 nan 4.420 nan 0.000 0.268 257 P C -0.689 176.650 177.300 0.065 0.000 1.204 257 P CA -0.128 63.019 63.100 0.078 0.000 0.768 257 P CB 0.904 32.630 31.700 0.043 0.000 0.842 258 S N 1.608 117.339 115.700 0.051 0.000 2.416 258 S HA 0.097 4.567 4.470 -0.001 0.000 0.302 258 S C 1.377 175.987 174.600 0.017 0.000 1.120 258 S CA -0.193 58.031 58.200 0.041 0.000 1.067 258 S CB -0.754 62.490 63.200 0.073 0.000 1.057 258 S HN 0.506 nan 8.310 nan 0.000 0.518 259 T N 1.671 116.226 114.554 0.002 0.000 2.915 259 T HA -0.145 4.205 4.350 -0.001 0.000 0.269 259 T C 1.970 176.665 174.700 -0.008 0.000 1.071 259 T CA 1.628 63.723 62.100 -0.009 0.000 1.132 259 T CB -0.829 68.028 68.868 -0.018 0.000 0.878 259 T HN 0.715 nan 8.240 nan 0.000 0.479 260 T N -0.422 114.131 114.554 -0.003 0.000 2.851 260 T HA 0.097 4.446 4.350 -0.001 0.000 0.262 260 T C 1.201 175.900 174.700 -0.002 0.000 1.043 260 T CA 0.593 62.691 62.100 -0.003 0.000 1.140 260 T CB -0.183 68.685 68.868 0.000 0.000 0.872 260 T HN 0.411 nan 8.240 nan 0.000 0.446 261 K N 1.734 122.138 120.400 0.008 0.000 2.877 261 K HA 0.350 4.670 4.320 -0.001 0.000 0.176 261 K C -2.390 174.209 176.600 -0.001 0.000 1.075 261 K CA -2.183 54.106 56.287 0.002 0.000 0.939 261 K CB 1.244 33.753 32.500 0.016 0.000 1.237 261 K HN 0.013 nan 8.250 nan 0.000 0.607 262 P HA -0.264 nan 4.420 nan 0.000 0.217 262 P C 0.883 178.160 177.300 -0.038 0.000 1.151 262 P CA 1.228 64.313 63.100 -0.024 0.000 0.849 262 P CB 0.226 31.905 31.700 -0.033 0.000 0.787 263 E N 0.065 120.237 120.200 -0.046 0.000 2.268 263 E HA -0.133 4.217 4.350 -0.001 0.000 0.195 263 E C 1.577 178.128 176.600 -0.083 0.000 0.995 263 E CA 1.752 58.113 56.400 -0.065 0.000 0.836 263 E CB -1.182 28.478 29.700 -0.067 0.000 0.763 263 E HN 0.352 nan 8.360 nan 0.000 0.491 264 S N 0.547 116.207 115.700 -0.066 0.000 2.562 264 S HA -0.003 4.467 4.470 -0.001 0.000 0.221 264 S C 0.990 175.611 174.600 0.034 0.000 0.975 264 S CA 0.453 58.591 58.200 -0.104 0.000 0.918 264 S CB -0.428 62.713 63.200 -0.098 0.000 0.772 264 S HN 0.292 nan 8.310 nan 0.000 0.531 265 T N -0.516 114.075 114.554 0.061 0.000 3.317 265 T HA 0.444 4.793 4.350 -0.001 0.000 0.361 265 T C -1.904 172.782 174.700 -0.024 0.000 1.499 265 T CA -1.376 60.787 62.100 0.104 0.000 1.529 265 T CB 1.417 70.360 68.868 0.125 0.000 0.997 265 T HN -0.001 nan 8.240 nan 0.000 0.624 266 P HA 0.020 nan 4.420 nan 0.000 0.219 266 P C -0.160 176.681 177.300 -0.765 0.000 1.146 266 P CA 0.732 63.621 63.100 -0.350 0.000 0.808 266 P CB 0.062 31.621 31.700 -0.235 0.000 0.779 267 F N -0.804 119.036 119.950 -0.184 0.000 2.790 267 F HA 0.520 5.047 4.527 -0.001 0.000 0.337 267 F C 0.190 175.663 175.800 -0.545 0.000 1.163 267 F CA -0.485 57.215 58.000 -0.501 0.000 0.997 267 F CB 1.446 39.839 39.000 -1.012 0.000 1.437 267 F HN -0.270 nan 8.300 nan 0.000 0.512 268 S N -1.491 113.911 115.700 -0.497 0.000 2.578 268 S HA 0.276 4.746 4.470 -0.001 0.000 0.285 268 S C -0.456 174.038 174.600 -0.178 0.000 1.126 268 S CA -0.571 57.495 58.200 -0.223 0.000 0.878 268 S CB 1.124 64.267 63.200 -0.096 0.000 1.091 268 S HN 0.444 nan 8.310 nan 0.000 0.450 269 S N 1.529 117.206 115.700 -0.038 0.000 2.359 269 S HA -0.191 4.279 4.470 -0.001 0.000 0.223 269 S C 1.391 175.867 174.600 -0.207 0.000 1.039 269 S CA 2.058 60.194 58.200 -0.107 0.000 1.042 269 S CB -0.811 62.205 63.200 -0.307 0.000 0.915 269 S HN 0.933 nan 8.310 nan 0.000 0.439 270 D N 0.991 121.196 120.400 -0.324 0.000 2.149 270 D HA -0.167 4.473 4.640 -0.001 0.000 0.198 270 D C 1.919 178.207 176.300 -0.021 0.000 0.990 270 D CA 1.315 55.209 54.000 -0.176 0.000 0.839 270 D CB -0.103 40.572 40.800 -0.208 0.000 0.948 270 D HN 0.175 nan 8.370 nan 0.000 0.460 271 K N 0.595 120.987 120.400 -0.013 0.000 2.032 271 K HA -0.083 4.236 4.320 -0.001 0.000 0.209 271 K C 1.802 178.427 176.600 0.042 0.000 1.048 271 K CA 1.758 58.071 56.287 0.044 0.000 0.927 271 K CB -0.863 31.670 32.500 0.054 0.000 0.712 271 K HN 0.139 nan 8.250 nan 0.000 0.441 272 A N 0.157 122.973 122.820 -0.007 0.000 1.858 272 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 272 A C 2.394 179.757 177.584 -0.368 0.000 1.190 272 A CA 2.015 53.935 52.037 -0.195 0.000 0.617 272 A CB -0.937 17.954 19.000 -0.182 0.000 0.827 272 A HN 0.131 nan 8.150 nan 0.000 0.443 273 V N 1.681 121.442 119.914 -0.255 0.000 2.255 273 V HA -0.336 3.783 4.120 -0.001 0.000 0.247 273 V C 2.638 178.686 176.094 -0.076 0.000 1.051 273 V CA 2.546 64.732 62.300 -0.190 0.000 1.018 273 V CB -0.933 30.884 31.823 -0.010 0.000 0.641 273 V HN 0.866 nan 8.190 nan 0.000 0.445 274 K N -0.075 120.318 120.400 -0.013 0.000 2.147 274 K HA -0.216 4.104 4.320 -0.001 0.000 0.205 274 K C 1.627 178.225 176.600 -0.004 0.000 1.049 274 K CA 1.995 58.289 56.287 0.011 0.000 0.936 274 K CB -0.479 32.049 32.500 0.048 0.000 0.722 274 K HN 0.374 nan 8.250 nan 0.000 0.446 275 D N 0.347 120.736 120.400 -0.019 0.000 2.144 275 D HA -0.123 4.517 4.640 -0.001 0.000 0.200 275 D C 1.841 178.107 176.300 -0.057 0.000 0.978 275 D CA 1.041 55.028 54.000 -0.022 0.000 0.833 275 D CB -0.225 40.564 40.800 -0.018 0.000 0.961 275 D HN 0.210 nan 8.370 nan 0.000 0.470 276 Y N 1.261 121.346 120.300 -0.358 0.000 2.145 276 Y HA -0.116 4.434 4.550 -0.001 0.000 0.286 276 Y C 2.463 178.191 175.900 -0.287 0.000 1.145 276 Y CA 0.495 58.352 58.100 -0.405 0.000 1.148 276 Y CB -0.555 37.618 38.460 -0.479 0.000 0.981 276 Y HN -0.042 nan 8.280 nan 0.000 0.507 277 I N -0.299 120.251 120.570 -0.033 0.000 2.142 277 I HA -0.346 3.823 4.170 -0.001 0.000 0.240 277 I C 2.196 178.281 176.117 -0.053 0.000 1.078 277 I CA 1.586 62.856 61.300 -0.050 0.000 1.343 277 I CB -0.389 37.593 38.000 -0.030 0.000 1.046 277 I HN 0.060 nan 8.210 nan 0.000 0.405 278 K N 0.715 121.092 120.400 -0.039 0.000 2.211 278 K HA -0.134 4.186 4.320 -0.001 0.000 0.204 278 K C 2.035 178.606 176.600 -0.049 0.000 1.047 278 K CA 1.307 57.575 56.287 -0.032 0.000 0.935 278 K CB -0.195 32.297 32.500 -0.013 0.000 0.728 278 K HN 0.355 nan 8.250 nan 0.000 0.452 279 A N -0.240 122.529 122.820 -0.086 0.000 2.067 279 A HA 0.112 4.432 4.320 -0.001 0.000 0.217 279 A C 1.536 179.058 177.584 -0.103 0.000 1.156 279 A CA 1.312 53.284 52.037 -0.109 0.000 0.683 279 A CB -0.100 18.782 19.000 -0.197 0.000 0.808 279 A HN 0.403 nan 8.150 nan 0.000 0.455 280 G N -2.420 106.317 108.800 -0.105 0.000 2.198 280 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.156 280 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.156 280 G C -0.053 174.792 174.900 -0.092 0.000 1.012 280 G CA -0.099 44.953 45.100 -0.079 0.000 0.692 280 G HN 0.660 nan 8.290 nan 0.000 0.492 281 V N 3.161 122.978 119.914 -0.161 0.000 2.461 281 V HA 0.406 4.525 4.120 -0.001 0.000 0.275 281 V C -1.405 174.634 176.094 -0.092 0.000 1.047 281 V CA -1.548 60.646 62.300 -0.177 0.000 0.955 281 V CB 1.224 32.776 31.823 -0.451 0.000 0.988 281 V HN 0.219 nan 8.190 nan 0.000 0.471 282 P HA -0.002 nan 4.420 nan 0.000 0.260 282 P C 0.647 177.945 177.300 -0.005 0.000 1.185 282 P CA 0.271 63.367 63.100 -0.007 0.000 0.763 282 P CB 0.854 32.569 31.700 0.024 0.000 0.776 283 A N 5.365 128.177 122.820 -0.013 0.000 1.940 283 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 283 A C 1.899 179.496 177.584 0.022 0.000 1.176 283 A CA 1.746 53.777 52.037 -0.010 0.000 0.631 283 A CB -1.121 17.865 19.000 -0.023 0.000 0.814 283 A HN 0.690 nan 8.150 nan 0.000 0.446 284 N N -0.142 118.574 118.700 0.026 0.000 2.519 284 N HA -0.150 4.589 4.740 -0.001 0.000 0.186 284 N C 0.984 176.535 175.510 0.068 0.000 1.062 284 N CA 1.270 54.341 53.050 0.036 0.000 0.910 284 N CB -0.265 38.225 38.487 0.004 0.000 0.958 284 N HN 0.540 nan 8.380 nan 0.000 0.445 285 K N 0.153 120.618 120.400 0.108 0.000 2.374 285 K HA 0.311 4.631 4.320 -0.001 0.000 0.196 285 K C 0.038 176.807 176.600 0.282 0.000 1.023 285 K CA -0.015 56.404 56.287 0.220 0.000 1.103 285 K CB 0.672 33.339 32.500 0.278 0.000 0.848 285 K HN 0.211 nan 8.250 nan 0.000 0.528 286 I N 1.969 122.632 120.570 0.154 0.000 2.328 286 I HA 0.133 4.302 4.170 -0.001 0.000 0.287 286 I C -0.483 175.696 176.117 0.103 0.000 1.012 286 I CA -0.873 60.503 61.300 0.127 0.000 1.195 286 I CB 1.678 39.675 38.000 -0.005 0.000 1.350 286 I HN -0.296 nan 8.210 nan 0.000 0.464 287 V N 7.096 127.097 119.914 0.145 0.000 2.364 287 V HA 0.184 4.303 4.120 -0.001 0.000 0.272 287 V C 0.282 176.391 176.094 0.025 0.000 1.036 287 V CA -0.622 61.722 62.300 0.072 0.000 0.880 287 V CB 1.716 33.604 31.823 0.108 0.000 0.991 287 V HN 0.497 nan 8.190 nan 0.000 0.460 288 L N 5.724 126.920 121.223 -0.045 0.000 2.385 288 L HA 0.387 4.726 4.340 -0.001 0.000 0.281 288 L C 0.927 177.698 176.870 -0.165 0.000 1.106 288 L CA 0.488 55.273 54.840 -0.092 0.000 0.856 288 L CB 0.314 42.333 42.059 -0.067 0.000 1.186 288 L HN 0.800 nan 8.230 nan 0.000 0.453 289 G N 6.328 115.052 108.800 -0.126 0.000 2.398 289 G HA2 0.371 4.330 3.960 -0.001 0.000 0.246 289 G HA3 0.371 4.330 3.960 -0.001 0.000 0.246 289 G C -0.372 174.481 174.900 -0.079 0.000 1.289 289 G CA -0.412 44.637 45.100 -0.086 0.000 0.869 289 G HN 0.704 nan 8.290 nan 0.000 0.543 290 M N 3.637 123.257 119.600 0.034 0.000 2.378 290 M HA 0.315 4.794 4.480 -0.001 0.000 0.289 290 M C -2.526 173.961 176.300 0.311 0.000 1.136 290 M CA -1.828 53.514 55.300 0.070 0.000 0.917 290 M CB 3.668 36.163 32.600 -0.175 0.000 1.669 290 M HN 0.301 nan 8.290 nan 0.000 0.461 291 P HA 0.242 nan 4.420 nan 0.000 0.279 291 P C -0.722 176.646 177.300 0.114 0.000 1.239 291 P CA -0.252 62.850 63.100 0.003 0.000 0.789 291 P CB 1.022 32.406 31.700 -0.527 0.000 0.933 292 L N 2.781 124.148 121.223 0.239 0.000 3.110 292 L HA 0.277 4.616 4.340 -0.001 0.000 0.266 292 L C -0.118 176.940 176.870 0.313 0.000 1.257 292 L CA -0.417 54.563 54.840 0.233 0.000 1.038 292 L CB -0.425 41.776 42.059 0.237 0.000 1.395 292 L HN 0.457 nan 8.230 nan 0.000 0.566 293 Y N -2.653 117.785 120.300 0.230 0.000 2.615 293 Y HA 0.883 5.433 4.550 -0.001 0.000 0.341 293 Y C -0.160 175.883 175.900 0.239 0.000 1.089 293 Y CA -1.478 56.758 58.100 0.227 0.000 1.049 293 Y CB 1.109 39.685 38.460 0.194 0.000 1.296 293 Y HN -0.119 nan 8.280 nan 0.000 0.470 294 G N 1.465 110.426 108.800 0.269 0.000 2.482 294 G HA2 0.640 4.600 3.960 -0.001 0.000 0.317 294 G HA3 0.640 4.600 3.960 -0.001 0.000 0.317 294 G C -1.558 173.513 174.900 0.286 0.000 1.241 294 G CA -1.496 43.744 45.100 0.234 0.000 0.967 294 G HN 0.655 nan 8.290 nan 0.000 0.482 295 R N 0.512 121.095 120.500 0.139 0.000 2.294 295 R HA 0.602 4.942 4.340 -0.001 0.000 0.319 295 R C 0.047 176.108 176.300 -0.398 0.000 0.984 295 R CA -0.381 55.674 56.100 -0.075 0.000 0.861 295 R CB 1.886 32.089 30.300 -0.161 0.000 1.104 295 R HN 0.610 nan 8.270 nan 0.000 0.451 296 A N 3.264 125.820 122.820 -0.439 0.000 2.282 296 A HA 0.752 5.072 4.320 -0.001 0.000 0.319 296 A C -0.918 176.069 177.584 -0.995 0.000 1.121 296 A CA -0.378 51.299 52.037 -0.600 0.000 0.836 296 A CB 0.562 19.393 19.000 -0.282 0.000 1.146 296 A HN 0.623 nan 8.150 nan 0.000 0.494 297 F N -0.102 119.612 119.950 -0.392 0.000 2.573 297 F HA 0.581 5.107 4.527 -0.001 0.000 0.316 297 F C 0.429 176.266 175.800 0.062 0.000 1.148 297 F CA -0.323 57.527 58.000 -0.251 0.000 0.940 297 F CB 2.039 40.715 39.000 -0.541 0.000 1.214 297 F HN 0.731 nan 8.300 nan 0.000 0.448 298 A N 1.337 124.471 122.820 0.524 0.000 2.312 298 A HA 0.698 5.018 4.320 -0.001 0.000 0.328 298 A C 0.262 178.086 177.584 0.401 0.000 1.158 298 A CA -0.573 51.783 52.037 0.532 0.000 0.821 298 A CB 0.438 19.712 19.000 0.457 0.000 1.170 298 A HN 1.076 nan 8.150 nan 0.000 0.490 299 S N 0.345 116.232 115.700 0.312 0.000 3.667 299 S HA -0.123 4.347 4.470 -0.001 0.000 0.405 299 S C 0.223 174.960 174.600 0.228 0.000 0.913 299 S CA 1.009 59.339 58.200 0.217 0.000 1.288 299 S CB -2.091 61.198 63.200 0.148 0.000 0.905 299 S HN 1.267 nan 8.310 nan 0.000 0.550 300 T N -0.234 114.486 114.554 0.276 0.000 2.924 300 T HA 0.544 4.893 4.350 -0.001 0.000 0.291 300 T C 0.346 175.174 174.700 0.214 0.000 1.045 300 T CA -1.025 61.209 62.100 0.223 0.000 1.015 300 T CB 1.652 70.642 68.868 0.203 0.000 1.103 300 T HN 0.076 nan 8.240 nan 0.000 0.496 301 D N 0.034 120.463 120.400 0.048 0.000 2.349 301 D HA 0.460 5.099 4.640 -0.001 0.000 0.214 301 D C 0.993 177.071 176.300 -0.369 0.000 1.063 301 D CA 0.493 54.495 54.000 0.003 0.000 0.847 301 D CB 0.370 41.160 40.800 -0.015 0.000 0.933 301 D HN 0.944 nan 8.370 nan 0.000 0.513 302 G N 0.014 108.470 108.800 -0.573 0.000 2.359 302 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.303 302 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.303 302 G C -1.231 173.288 174.900 -0.635 0.000 1.293 302 G CA -1.176 43.363 45.100 -0.936 0.000 0.964 302 G HN 0.068 nan 8.290 nan 0.000 0.531 303 I N 1.432 121.545 120.570 -0.762 0.000 2.815 303 I HA 0.367 4.536 4.170 -0.001 0.000 0.291 303 I C 1.755 177.606 176.117 -0.443 0.000 1.209 303 I CA 2.550 63.419 61.300 -0.718 0.000 1.431 303 I CB 0.960 38.435 38.000 -0.876 0.000 1.351 303 I HN 2.440 nan 8.210 nan 0.000 0.585 304 G N 3.151 111.701 108.800 -0.416 0.000 2.205 304 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.261 304 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.261 304 G C 0.410 175.194 174.900 -0.193 0.000 0.980 304 G CA 0.531 45.475 45.100 -0.260 0.000 0.632 304 G HN 1.007 nan 8.290 nan 0.000 0.533 305 T N -0.982 113.450 114.554 -0.203 0.000 2.884 305 T HA 0.734 5.084 4.350 -0.001 0.000 0.277 305 T C 0.749 175.414 174.700 -0.059 0.000 0.976 305 T CA 0.531 62.561 62.100 -0.116 0.000 0.956 305 T CB 1.565 70.367 68.868 -0.112 0.000 1.113 305 T HN 1.223 nan 8.240 nan 0.000 0.554 306 S N 0.225 115.923 115.700 -0.003 0.000 2.632 306 S HA 0.689 5.159 4.470 -0.001 0.000 0.271 306 S C -0.489 174.193 174.600 0.137 0.000 1.260 306 S CA -0.996 57.235 58.200 0.052 0.000 1.010 306 S CB -0.032 63.150 63.200 -0.029 0.000 0.965 306 S HN 0.899 nan 8.310 nan 0.000 0.534 307 F N -1.046 118.888 119.950 -0.026 0.000 2.629 307 F HA 0.808 5.334 4.527 -0.001 0.000 0.316 307 F C -0.931 174.911 175.800 0.070 0.000 1.081 307 F CA -1.231 56.798 58.000 0.049 0.000 0.954 307 F CB 1.710 40.775 39.000 0.110 0.000 1.337 307 F HN 0.618 nan 8.300 nan 0.000 0.474 308 N N 0.974 119.612 118.700 -0.104 0.000 2.581 308 N HA 0.560 5.300 4.740 -0.001 0.000 0.279 308 N C -0.608 174.936 175.510 0.056 0.000 1.124 308 N CA 0.458 53.398 53.050 -0.183 0.000 0.833 308 N CB 1.632 40.066 38.487 -0.088 0.000 1.338 308 N HN 1.428 nan 8.380 nan 0.000 0.533 309 G N 0.361 109.223 108.800 0.103 0.000 2.663 309 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.686 309 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.686 309 G C 0.159 175.315 174.900 0.426 0.000 1.288 309 G CA -0.322 44.917 45.100 0.233 0.000 0.836 309 G HN 1.264 nan 8.290 nan 0.000 0.584 310 V N -2.148 117.953 119.914 0.312 0.000 3.451 310 V HA 0.711 4.831 4.120 -0.001 0.000 0.288 310 V C 1.813 178.129 176.094 0.371 0.000 1.502 310 V CA 1.370 63.823 62.300 0.255 0.000 1.026 310 V CB -0.131 31.753 31.823 0.101 0.000 0.840 310 V HN 3.034 nan 8.190 nan 0.000 0.437 311 G N 0.516 109.533 108.800 0.362 0.000 2.542 311 G HA2 0.126 4.086 3.960 -0.001 0.000 0.235 311 G HA3 0.126 4.086 3.960 -0.001 0.000 0.235 311 G C 0.427 175.464 174.900 0.227 0.000 1.286 311 G CA -0.037 45.286 45.100 0.372 0.000 0.904 311 G HN 1.358 nan 8.290 nan 0.000 0.577 312 G N -1.047 107.918 108.800 0.275 0.000 2.735 312 G HA2 0.851 4.810 3.960 -0.001 0.000 0.192 312 G HA3 0.851 4.810 3.960 -0.001 0.000 0.192 312 G C 0.688 175.351 174.900 -0.396 0.000 1.547 312 G CA 0.866 45.993 45.100 0.044 0.000 1.080 312 G HN 2.424 nan 8.290 nan 0.000 0.569 313 G N -3.197 104.877 108.800 -1.211 0.000 2.328 313 G HA2 0.398 4.358 3.960 -0.001 0.000 0.295 313 G HA3 0.398 4.358 3.960 -0.001 0.000 0.295 313 G C 0.375 174.348 174.900 -1.546 0.000 1.413 313 G CA 0.634 44.570 45.100 -1.940 0.000 0.817 313 G HN 0.698 nan 8.290 nan 0.000 0.546 314 S N -1.164 113.941 115.700 -0.992 0.000 2.436 314 S HA 0.074 4.543 4.470 -0.001 0.000 0.228 314 S C 1.118 175.123 174.600 -0.991 0.000 1.014 314 S CA 1.671 59.438 58.200 -0.721 0.000 0.950 314 S CB -0.028 62.882 63.200 -0.484 0.000 0.784 314 S HN 0.616 nan 8.310 nan 0.000 0.504 315 W N 1.026 122.217 121.300 -0.182 0.000 3.864 315 W HA 0.290 4.950 4.660 -0.001 0.000 0.197 315 W C 0.564 177.012 176.519 -0.118 0.000 1.100 315 W CA -0.522 56.767 57.345 -0.094 0.000 1.557 315 W CB 0.411 29.859 29.460 -0.020 0.000 0.673 315 W HN 0.095 nan 8.180 nan 0.000 0.888 316 E N 0.922 121.136 120.200 0.024 0.000 2.378 316 E HA 0.444 4.793 4.350 -0.001 0.000 0.265 316 E C -0.960 175.547 176.600 -0.154 0.000 0.932 316 E CA -0.930 55.449 56.400 -0.035 0.000 0.795 316 E CB 1.121 30.820 29.700 -0.002 0.000 1.296 316 E HN -0.136 nan 8.360 nan 0.000 0.438 317 N N -0.808 117.824 118.700 -0.112 0.000 2.503 317 N HA 0.330 5.069 4.740 -0.001 0.000 0.267 317 N C 0.670 176.111 175.510 -0.114 0.000 1.214 317 N CA 0.930 53.910 53.050 -0.118 0.000 0.959 317 N CB 0.804 39.274 38.487 -0.029 0.000 1.142 317 N HN 0.836 nan 8.380 nan 0.000 0.455 318 G N -0.685 108.058 108.800 -0.095 0.000 2.186 318 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.266 318 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.266 318 G C -0.367 174.450 174.900 -0.138 0.000 0.982 318 G CA 0.507 45.559 45.100 -0.080 0.000 0.670 318 G HN 0.421 nan 8.290 nan 0.000 0.533 319 V N -0.909 118.836 119.914 -0.282 0.000 2.686 319 V HA 0.764 4.883 4.120 -0.001 0.000 0.306 319 V C -0.667 175.221 176.094 -0.344 0.000 1.065 319 V CA -0.969 61.255 62.300 -0.127 0.000 0.894 319 V CB 1.691 33.481 31.823 -0.055 0.000 1.004 319 V HN 0.317 nan 8.190 nan 0.000 0.424 320 W N 1.254 122.631 121.300 0.129 0.000 2.819 320 W HA 0.570 5.229 4.660 -0.001 0.000 0.337 320 W C -0.419 176.182 176.519 0.136 0.000 1.077 320 W CA -0.569 56.823 57.345 0.078 0.000 1.226 320 W CB 1.374 30.831 29.460 -0.004 0.000 1.419 320 W HN 0.427 nan 8.180 nan 0.000 0.502 321 D N 1.634 122.251 120.400 0.362 0.000 2.389 321 D HA -0.064 4.575 4.640 -0.001 0.000 0.247 321 D C 0.785 177.208 176.300 0.205 0.000 1.128 321 D CA -0.020 54.163 54.000 0.305 0.000 0.884 321 D CB 0.740 41.700 40.800 0.268 0.000 1.194 321 D HN 0.459 nan 8.370 nan 0.000 0.441 322 Y N 3.536 123.897 120.300 0.101 0.000 2.151 322 Y HA -0.289 4.261 4.550 -0.001 0.000 0.284 322 Y C 1.972 177.865 175.900 -0.011 0.000 1.166 322 Y CA 1.965 60.067 58.100 0.003 0.000 1.163 322 Y CB 0.015 38.519 38.460 0.072 0.000 0.974 322 Y HN 0.402 nan 8.280 nan 0.000 0.511 323 K N -0.961 119.337 120.400 -0.170 0.000 2.585 323 K HA -0.110 4.209 4.320 -0.001 0.000 0.194 323 K C 0.613 177.084 176.600 -0.216 0.000 1.037 323 K CA 1.530 57.660 56.287 -0.262 0.000 0.964 323 K CB -0.095 32.375 32.500 -0.049 0.000 0.787 323 K HN 0.256 nan 8.250 nan 0.000 0.488 324 D N 0.100 120.395 120.400 -0.175 0.000 2.379 324 D HA 0.101 4.741 4.640 -0.001 0.000 0.208 324 D C 0.168 176.322 176.300 -0.244 0.000 1.065 324 D CA 0.328 54.246 54.000 -0.137 0.000 0.848 324 D CB 0.292 41.093 40.800 0.002 0.000 0.949 324 D HN 0.150 nan 8.370 nan 0.000 0.509 325 M N 1.681 121.053 119.600 -0.380 0.000 2.288 325 M HA 0.307 4.787 4.480 -0.001 0.000 0.334 325 M C -2.261 173.869 176.300 -0.282 0.000 1.150 325 M CA -2.343 52.695 55.300 -0.437 0.000 1.118 325 M CB 0.500 32.604 32.600 -0.827 0.000 1.501 325 M HN -0.233 nan 8.290 nan 0.000 0.462 326 P HA 0.222 nan 4.420 nan 0.000 0.284 326 P C -1.101 176.126 177.300 -0.121 0.000 1.253 326 P CA -0.349 62.714 63.100 -0.062 0.000 0.800 326 P CB 0.716 32.453 31.700 0.061 0.000 0.961 327 Q N 1.159 120.865 119.800 -0.157 0.000 2.314 327 Q HA 0.102 4.441 4.340 -0.001 0.000 0.258 327 Q C 0.354 176.291 176.000 -0.104 0.000 0.954 327 Q CA -0.138 55.556 55.803 -0.182 0.000 0.890 327 Q CB 0.486 29.059 28.738 -0.275 0.000 1.210 327 Q HN 0.408 nan 8.270 nan 0.000 0.410 328 Q N 0.374 120.113 119.800 -0.101 0.000 2.308 328 Q HA -0.016 4.324 4.340 -0.001 0.000 0.313 328 Q C 0.691 176.652 176.000 -0.064 0.000 1.075 328 Q CA 1.328 57.088 55.803 -0.070 0.000 0.995 328 Q CB 0.049 28.746 28.738 -0.068 0.000 1.107 328 Q HN 0.962 nan 8.270 nan 0.000 0.380 329 G N 1.760 110.532 108.800 -0.045 0.000 2.157 329 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.248 329 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.248 329 G C -0.102 174.773 174.900 -0.042 0.000 0.979 329 G CA -0.055 45.019 45.100 -0.043 0.000 0.650 329 G HN 0.874 nan 8.290 nan 0.000 0.529 330 A N -0.223 122.582 122.820 -0.025 0.000 2.317 330 A HA 0.815 5.135 4.320 -0.001 0.000 0.327 330 A C 0.051 177.661 177.584 0.043 0.000 1.178 330 A CA -0.055 51.982 52.037 0.000 0.000 0.817 330 A CB 0.865 19.885 19.000 0.033 0.000 1.189 330 A HN 1.000 nan 8.150 nan 0.000 0.489 331 Q N 0.993 120.837 119.800 0.073 0.000 2.241 331 Q HA 0.590 4.930 4.340 -0.001 0.000 0.254 331 Q C -0.884 175.176 176.000 0.101 0.000 0.917 331 Q CA -0.701 55.148 55.803 0.078 0.000 0.919 331 Q CB 1.216 29.997 28.738 0.073 0.000 1.237 331 Q HN 0.274 nan 8.270 nan 0.000 0.434 332 V N 3.025 122.965 119.914 0.042 0.000 2.432 332 V HA 0.334 4.454 4.120 -0.001 0.000 0.271 332 V C -0.110 175.888 176.094 -0.160 0.000 1.046 332 V CA -0.312 61.970 62.300 -0.030 0.000 0.945 332 V CB 0.974 32.797 31.823 -0.001 0.000 0.992 332 V HN 0.910 nan 8.190 nan 0.000 0.471 333 T N 5.245 119.555 114.554 -0.407 0.000 2.823 333 T HA 0.478 4.828 4.350 -0.001 0.000 0.279 333 T C -0.382 174.018 174.700 -0.500 0.000 0.998 333 T CA -0.558 61.240 62.100 -0.504 0.000 0.994 333 T CB 1.106 69.478 68.868 -0.826 0.000 0.960 333 T HN 0.765 nan 8.240 nan 0.000 0.448 334 E N 2.742 122.773 120.200 -0.282 0.000 2.186 334 E HA 0.278 4.628 4.350 -0.001 0.000 0.255 334 E C -0.905 175.610 176.600 -0.141 0.000 0.881 334 E CA -0.776 55.502 56.400 -0.202 0.000 0.752 334 E CB 0.987 30.609 29.700 -0.129 0.000 1.176 334 E HN 0.184 nan 8.360 nan 0.000 0.421 335 L N 3.689 124.833 121.223 -0.131 0.000 2.397 335 L HA 0.174 4.514 4.340 -0.001 0.000 0.263 335 L C 1.326 178.157 176.870 -0.065 0.000 1.136 335 L CA 0.369 55.158 54.840 -0.084 0.000 1.019 335 L CB -0.583 41.430 42.059 -0.077 0.000 1.352 335 L HN 0.662 nan 8.230 nan 0.000 0.420 336 E N 0.994 121.170 120.200 -0.040 0.000 2.097 336 E HA -0.258 4.091 4.350 -0.001 0.000 0.196 336 E C 1.271 177.889 176.600 0.031 0.000 1.000 336 E CA 1.814 58.209 56.400 -0.007 0.000 0.804 336 E CB 0.290 29.987 29.700 -0.004 0.000 0.740 336 E HN 0.686 nan 8.360 nan 0.000 0.454 337 D N 1.082 121.491 120.400 0.016 0.000 2.192 337 D HA -0.240 4.400 4.640 -0.001 0.000 0.189 337 D C 2.048 178.409 176.300 0.102 0.000 1.007 337 D CA 1.896 55.908 54.000 0.020 0.000 0.859 337 D CB -0.668 40.124 40.800 -0.014 0.000 0.936 337 D HN 0.452 nan 8.370 nan 0.000 0.447 338 I N -3.517 117.109 120.570 0.092 0.000 3.883 338 I HA 0.471 4.640 4.170 -0.001 0.000 0.326 338 I C 0.672 176.845 176.117 0.093 0.000 1.283 338 I CA -0.016 61.391 61.300 0.177 0.000 1.161 338 I CB 0.013 38.036 38.000 0.037 0.000 1.012 338 I HN 0.031 nan 8.210 nan 0.000 0.421 339 A N 1.634 124.479 122.820 0.042 0.000 1.900 339 A HA 0.162 4.481 4.320 -0.001 0.000 0.251 339 A C 0.259 177.789 177.584 -0.091 0.000 1.334 339 A CA 0.694 52.714 52.037 -0.029 0.000 0.728 339 A CB -1.846 17.135 19.000 -0.032 0.000 1.197 339 A HN 1.429 nan 8.150 nan 0.000 0.278 340 A N 1.282 124.025 122.820 -0.128 0.000 2.594 340 A HA 1.019 5.339 4.320 -0.001 0.000 0.295 340 A C -0.029 177.479 177.584 -0.125 0.000 1.071 340 A CA 0.378 52.316 52.037 -0.166 0.000 0.685 340 A CB 1.129 19.836 19.000 -0.488 0.000 1.285 340 A HN 2.386 nan 8.150 nan 0.000 0.405 341 S N -0.412 115.256 115.700 -0.052 0.000 2.688 341 S HA 0.962 5.431 4.470 -0.001 0.000 0.275 341 S C -0.908 173.682 174.600 -0.017 0.000 1.175 341 S CA -0.363 57.750 58.200 -0.145 0.000 0.818 341 S CB 1.280 64.326 63.200 -0.257 0.000 1.157 341 S HN 2.092 nan 8.310 nan 0.000 0.482 342 Y N -1.830 118.345 120.300 -0.209 0.000 2.741 342 Y HA 0.773 5.323 4.550 -0.001 0.000 0.339 342 Y C -0.914 174.905 175.900 -0.135 0.000 1.226 342 Y CA -0.952 57.022 58.100 -0.210 0.000 1.072 342 Y CB 0.480 38.942 38.460 0.004 0.000 1.331 342 Y HN 0.970 nan 8.280 nan 0.000 0.453 343 S N 0.711 116.617 115.700 0.344 0.000 2.621 343 S HA 0.761 5.231 4.470 -0.001 0.000 0.302 343 S C -1.757 173.149 174.600 0.511 0.000 1.093 343 S CA -0.652 57.769 58.200 0.368 0.000 1.017 343 S CB 2.288 65.721 63.200 0.387 0.000 1.077 343 S HN 0.973 nan 8.310 nan 0.000 0.517 344 Y N 0.897 121.354 120.300 0.260 0.000 2.396 344 Y HA 0.445 4.995 4.550 -0.001 0.000 0.332 344 Y C -1.636 174.350 175.900 0.143 0.000 1.034 344 Y CA -1.040 57.183 58.100 0.204 0.000 1.057 344 Y CB 1.715 40.322 38.460 0.244 0.000 1.220 344 Y HN 0.858 nan 8.280 nan 0.000 0.440 345 D N 4.986 125.105 120.400 -0.469 0.000 2.329 345 D HA 0.191 4.831 4.640 -0.001 0.000 0.232 345 D C 0.501 176.332 176.300 -0.782 0.000 1.088 345 D CA -0.117 53.639 54.000 -0.406 0.000 0.835 345 D CB 1.943 42.642 40.800 -0.167 0.000 1.078 345 D HN 0.615 nan 8.370 nan 0.000 0.495 346 K N 2.917 123.015 120.400 -0.503 0.000 2.057 346 K HA -0.049 4.271 4.320 -0.001 0.000 0.207 346 K C 1.510 178.020 176.600 -0.150 0.000 1.049 346 K CA 1.322 57.434 56.287 -0.292 0.000 0.931 346 K CB 0.059 32.532 32.500 -0.045 0.000 0.714 346 K HN 0.477 nan 8.250 nan 0.000 0.440 347 N N -0.221 118.408 118.700 -0.119 0.000 2.092 347 N HA -0.096 4.643 4.740 -0.001 0.000 0.189 347 N C 1.273 176.749 175.510 -0.056 0.000 1.040 347 N CA 1.015 54.029 53.050 -0.060 0.000 0.845 347 N CB -0.038 38.419 38.487 -0.049 0.000 1.017 347 N HN 0.103 nan 8.380 nan 0.000 0.426 348 K N 1.051 121.402 120.400 -0.081 0.000 2.504 348 K HA 0.089 4.408 4.320 -0.001 0.000 0.195 348 K C -0.193 176.414 176.600 0.012 0.000 1.036 348 K CA 0.209 56.467 56.287 -0.047 0.000 0.984 348 K CB 0.193 32.643 32.500 -0.084 0.000 0.788 348 K HN 0.178 nan 8.250 nan 0.000 0.488 349 R N 0.023 120.502 120.500 -0.034 0.000 3.336 349 R HA -0.221 4.119 4.340 -0.001 0.000 0.260 349 R C -1.117 175.362 176.300 0.297 0.000 1.032 349 R CA 0.563 56.730 56.100 0.111 0.000 0.693 349 R CB -2.408 28.002 30.300 0.183 0.000 1.134 349 R HN 0.245 nan 8.270 nan 0.000 0.433 350 Y N 0.690 120.991 120.300 0.001 0.000 2.350 350 Y HA 0.461 5.010 4.550 -0.001 0.000 0.338 350 Y C -0.653 175.369 175.900 0.202 0.000 0.961 350 Y CA -1.490 56.676 58.100 0.111 0.000 1.100 350 Y CB 1.285 39.760 38.460 0.026 0.000 1.179 350 Y HN 0.194 nan 8.280 nan 0.000 0.454 351 L N 8.172 129.433 121.223 0.063 0.000 2.333 351 L HA 0.597 4.937 4.340 -0.001 0.000 0.280 351 L C -1.340 175.495 176.870 -0.058 0.000 1.004 351 L CA -0.641 54.279 54.840 0.133 0.000 0.820 351 L CB 1.133 43.264 42.059 0.119 0.000 1.247 351 L HN 0.680 nan 8.230 nan 0.000 0.416 352 I N 3.519 124.130 120.570 0.068 0.000 2.410 352 I HA 0.188 4.357 4.170 -0.001 0.000 0.286 352 I C 0.258 176.594 176.117 0.366 0.000 1.009 352 I CA -0.413 60.952 61.300 0.110 0.000 1.111 352 I CB 1.951 39.990 38.000 0.066 0.000 1.262 352 I HN 0.557 nan 8.210 nan 0.000 0.443 353 S N 7.176 123.052 115.700 0.295 0.000 2.474 353 S HA 0.526 4.996 4.470 -0.001 0.000 0.276 353 S C -0.840 173.959 174.600 0.333 0.000 1.227 353 S CA -0.068 58.310 58.200 0.298 0.000 1.050 353 S CB -0.071 63.296 63.200 0.277 0.000 0.939 353 S HN 0.502 nan 8.310 nan 0.000 0.490 354 Y N 1.257 121.646 120.300 0.148 0.000 2.713 354 Y HA 0.608 5.157 4.550 -0.001 0.000 0.335 354 Y C -1.314 174.637 175.900 0.085 0.000 1.222 354 Y CA -1.456 56.696 58.100 0.087 0.000 1.061 354 Y CB 0.442 38.986 38.460 0.139 0.000 1.314 354 Y HN 0.298 nan 8.280 nan 0.000 0.453 355 D N 1.295 121.766 120.400 0.118 0.000 2.193 355 D HA 0.450 5.090 4.640 -0.001 0.000 0.249 355 D C -0.227 176.099 176.300 0.043 0.000 1.034 355 D CA -0.141 53.853 54.000 -0.010 0.000 0.902 355 D CB 2.016 42.802 40.800 -0.024 0.000 1.182 355 D HN 0.761 nan 8.370 nan 0.000 0.436 356 T N -3.039 111.508 114.554 -0.013 0.000 2.948 356 T HA 0.322 4.672 4.350 -0.001 0.000 0.285 356 T C 1.588 176.301 174.700 0.022 0.000 1.019 356 T CA -0.758 61.385 62.100 0.072 0.000 1.013 356 T CB 1.034 69.915 68.868 0.022 0.000 1.117 356 T HN 0.126 nan 8.240 nan 0.000 0.533 357 V N -0.797 119.153 119.914 0.060 0.000 2.594 357 V HA -0.084 4.036 4.120 -0.001 0.000 0.253 357 V C 2.446 178.551 176.094 0.018 0.000 1.069 357 V CA 1.678 63.996 62.300 0.030 0.000 1.082 357 V CB -1.211 30.645 31.823 0.055 0.000 0.680 357 V HN 0.933 nan 8.190 nan 0.000 0.469 358 K N -0.194 120.216 120.400 0.016 0.000 2.057 358 K HA -0.049 4.271 4.320 -0.001 0.000 0.207 358 K C 2.104 178.701 176.600 -0.004 0.000 1.049 358 K CA 1.841 58.130 56.287 0.004 0.000 0.931 358 K CB -0.131 32.366 32.500 -0.005 0.000 0.714 358 K HN 0.446 nan 8.250 nan 0.000 0.440 359 I N 0.911 121.471 120.570 -0.017 0.000 2.546 359 I HA -0.122 4.048 4.170 -0.001 0.000 0.255 359 I C 2.308 178.419 176.117 -0.010 0.000 1.163 359 I CA 0.923 62.209 61.300 -0.024 0.000 1.457 359 I CB -1.223 36.747 38.000 -0.049 0.000 1.092 359 I HN 0.159 nan 8.210 nan 0.000 0.434 360 A N 1.099 123.920 122.820 0.001 0.000 1.930 360 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 360 A C 2.499 180.102 177.584 0.031 0.000 1.175 360 A CA 1.689 53.744 52.037 0.030 0.000 0.627 360 A CB -1.182 17.837 19.000 0.032 0.000 0.815 360 A HN 0.399 nan 8.150 nan 0.000 0.443 361 G N -0.159 108.652 108.800 0.018 0.000 2.453 361 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.215 361 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.215 361 G C 1.622 176.534 174.900 0.019 0.000 1.201 361 G CA 0.996 46.105 45.100 0.015 0.000 0.784 361 G HN 0.402 nan 8.290 nan 0.000 0.545 362 K N 0.603 121.016 120.400 0.021 0.000 2.152 362 K HA -0.061 4.259 4.320 -0.001 0.000 0.206 362 K C 2.468 179.097 176.600 0.049 0.000 1.048 362 K CA 1.007 57.318 56.287 0.040 0.000 0.933 362 K CB -0.184 32.335 32.500 0.031 0.000 0.721 362 K HN 0.322 nan 8.250 nan 0.000 0.447 363 K N 0.179 120.590 120.400 0.018 0.000 2.031 363 K HA -0.025 4.295 4.320 -0.001 0.000 0.205 363 K C 2.235 178.854 176.600 0.032 0.000 1.049 363 K CA 0.989 57.282 56.287 0.009 0.000 0.939 363 K CB -0.127 32.360 32.500 -0.021 0.000 0.717 363 K HN 0.060 nan 8.250 nan 0.000 0.438 364 A N 1.779 124.601 122.820 0.003 0.000 1.908 364 A HA -0.275 4.044 4.320 -0.001 0.000 0.218 364 A C 2.075 179.609 177.584 -0.084 0.000 1.181 364 A CA 2.055 54.057 52.037 -0.057 0.000 0.627 364 A CB -0.587 18.388 19.000 -0.042 0.000 0.818 364 A HN 0.490 nan 8.150 nan 0.000 0.445 365 E N -1.684 118.506 120.200 -0.017 0.000 2.085 365 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 365 E C 1.842 178.451 176.600 0.016 0.000 0.994 365 E CA 1.609 58.008 56.400 -0.000 0.000 0.801 365 E CB -0.431 29.291 29.700 0.037 0.000 0.743 365 E HN 0.706 nan 8.360 nan 0.000 0.453 366 Y N 0.850 121.120 120.300 -0.050 0.000 2.242 366 Y HA -0.141 4.408 4.550 -0.001 0.000 0.291 366 Y C 1.866 177.724 175.900 -0.069 0.000 1.137 366 Y CA 1.779 59.850 58.100 -0.048 0.000 1.181 366 Y CB -0.071 38.322 38.460 -0.111 0.000 0.989 366 Y HN 0.058 nan 8.280 nan 0.000 0.527 367 I N -0.232 120.293 120.570 -0.075 0.000 2.113 367 I HA -0.366 3.803 4.170 -0.001 0.000 0.238 367 I C 2.497 178.503 176.117 -0.184 0.000 1.070 367 I CA 2.082 63.287 61.300 -0.157 0.000 1.332 367 I CB -0.853 37.013 38.000 -0.224 0.000 1.044 367 I HN 0.350 nan 8.210 nan 0.000 0.402 368 T N -0.879 113.539 114.554 -0.226 0.000 2.674 368 T HA -0.192 4.157 4.350 -0.001 0.000 0.265 368 T C 1.898 176.599 174.700 0.000 0.000 1.039 368 T CA 1.056 63.119 62.100 -0.061 0.000 1.150 368 T CB -0.401 68.421 68.868 -0.077 0.000 0.864 368 T HN 0.011 nan 8.240 nan 0.000 0.427 369 K N 1.788 122.146 120.400 -0.070 0.000 2.218 369 K HA 0.050 4.370 4.320 -0.001 0.000 0.205 369 K C 1.813 178.339 176.600 -0.123 0.000 1.046 369 K CA 0.988 57.229 56.287 -0.077 0.000 0.933 369 K CB -0.333 32.121 32.500 -0.077 0.000 0.728 369 K HN 0.460 nan 8.250 nan 0.000 0.454 370 N N -0.590 117.977 118.700 -0.220 0.000 2.203 370 N HA 0.070 4.809 4.740 -0.001 0.000 0.207 370 N C -0.007 175.444 175.510 -0.099 0.000 1.130 370 N CA 0.679 53.591 53.050 -0.230 0.000 0.861 370 N CB 1.008 39.192 38.487 -0.504 0.000 1.005 370 N HN 0.243 nan 8.380 nan 0.000 0.507 371 G N 2.001 110.798 108.800 -0.005 0.000 2.356 371 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.296 371 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.296 371 G C 0.194 175.133 174.900 0.065 0.000 1.022 371 G CA 0.423 45.558 45.100 0.058 0.000 0.961 371 G HN 0.239 nan 8.290 nan 0.000 0.510 372 M N -0.717 118.946 119.600 0.105 0.000 2.283 372 M HA 0.453 4.933 4.480 -0.001 0.000 0.314 372 M C 1.821 178.246 176.300 0.208 0.000 1.153 372 M CA 0.378 55.734 55.300 0.094 0.000 1.084 372 M CB 1.114 33.728 32.600 0.024 0.000 1.468 372 M HN 0.150 nan 8.290 nan 0.000 0.474 373 G N 0.173 109.056 108.800 0.137 0.000 2.679 373 G HA2 0.369 4.329 3.960 -0.001 0.000 0.212 373 G HA3 0.369 4.329 3.960 -0.001 0.000 0.212 373 G C 0.541 175.565 174.900 0.206 0.000 1.137 373 G CA 0.624 45.800 45.100 0.128 0.000 0.787 373 G HN 1.009 nan 8.290 nan 0.000 0.534 374 G N -2.119 106.804 108.800 0.205 0.000 2.293 374 G HA2 0.501 4.461 3.960 -0.001 0.000 0.282 374 G HA3 0.501 4.461 3.960 -0.001 0.000 0.282 374 G C -0.341 174.528 174.900 -0.050 0.000 1.299 374 G CA -0.161 45.012 45.100 0.122 0.000 1.018 374 G HN 1.033 nan 8.290 nan 0.000 0.478 375 G N -0.816 107.907 108.800 -0.128 0.000 2.542 375 G HA2 0.717 4.677 3.960 -0.001 0.000 0.311 375 G HA3 0.717 4.677 3.960 -0.001 0.000 0.311 375 G C -0.423 174.131 174.900 -0.576 0.000 1.298 375 G CA -0.142 44.691 45.100 -0.444 0.000 0.973 375 G HN 1.008 nan 8.290 nan 0.000 0.487 376 M N 1.818 121.089 119.600 -0.549 0.000 2.528 376 M HA 0.637 5.116 4.480 -0.001 0.000 0.321 376 M C -1.852 174.277 176.300 -0.283 0.000 1.153 376 M CA -1.026 54.177 55.300 -0.160 0.000 0.951 376 M CB 1.986 34.681 32.600 0.158 0.000 1.705 376 M HN 0.606 nan 8.290 nan 0.000 0.451 377 W N 3.370 124.906 121.300 0.393 0.000 2.915 377 W HA 0.384 5.043 4.660 -0.001 0.000 0.337 377 W C -1.305 175.492 176.519 0.464 0.000 1.102 377 W CA -0.701 56.880 57.345 0.393 0.000 1.224 377 W CB 1.550 31.180 29.460 0.284 0.000 1.416 377 W HN 0.699 nan 8.180 nan 0.000 0.503 378 W N 5.041 126.611 121.300 0.450 0.000 2.463 378 W HA 0.368 5.027 4.660 -0.001 0.000 0.316 378 W C -1.140 175.508 176.519 0.215 0.000 1.004 378 W CA -0.602 56.874 57.345 0.218 0.000 1.309 378 W CB 1.471 30.888 29.460 -0.071 0.000 1.288 378 W HN 0.524 nan 8.180 nan 0.000 0.423 379 E N 0.767 120.909 120.200 -0.097 0.000 2.412 379 E HA 0.281 4.630 4.350 -0.001 0.000 0.279 379 E C 0.549 176.964 176.600 -0.309 0.000 0.984 379 E CA -0.484 55.653 56.400 -0.438 0.000 0.788 379 E CB 1.057 29.937 29.700 -1.367 0.000 1.277 379 E HN 0.092 nan 8.360 nan 0.000 0.455 380 S N 0.578 116.098 115.700 -0.300 0.000 2.461 380 S HA -0.291 4.178 4.470 -0.001 0.000 0.249 380 S C 1.424 175.713 174.600 -0.519 0.000 1.012 380 S CA 1.644 59.700 58.200 -0.240 0.000 0.982 380 S CB -1.000 62.168 63.200 -0.053 0.000 0.764 380 S HN 0.638 nan 8.310 nan 0.000 0.506 381 S N 1.674 116.923 115.700 -0.751 0.000 2.446 381 S HA 0.040 4.509 4.470 -0.001 0.000 0.225 381 S C 1.730 176.131 174.600 -0.333 0.000 1.016 381 S CA 0.514 58.177 58.200 -0.895 0.000 0.943 381 S CB -0.617 62.155 63.200 -0.713 0.000 0.786 381 S HN 0.621 nan 8.310 nan 0.000 0.508 382 S N 1.292 116.906 115.700 -0.143 0.000 2.603 382 S HA 0.151 4.621 4.470 -0.001 0.000 0.220 382 S C 0.214 174.903 174.600 0.149 0.000 0.967 382 S CA -0.214 58.022 58.200 0.061 0.000 0.920 382 S CB -0.334 62.963 63.200 0.162 0.000 0.773 382 S HN 0.451 nan 8.310 nan 0.000 0.529 383 D N 2.180 122.637 120.400 0.095 0.000 2.313 383 D HA 0.280 4.919 4.640 -0.001 0.000 0.247 383 D C 0.147 176.559 176.300 0.186 0.000 1.094 383 D CA -0.112 54.011 54.000 0.205 0.000 0.925 383 D CB 0.786 41.621 40.800 0.059 0.000 1.188 383 D HN 0.109 nan 8.370 nan 0.000 0.430 384 K N -0.013 120.560 120.400 0.288 0.000 2.140 384 K HA 0.300 4.620 4.320 -0.001 0.000 0.237 384 K C 0.668 177.330 176.600 0.103 0.000 1.045 384 K CA -0.487 55.879 56.287 0.131 0.000 0.896 384 K CB 0.578 33.144 32.500 0.110 0.000 1.122 384 K HN 0.551 nan 8.250 nan 0.000 0.503 385 T N -2.579 112.012 114.554 0.062 0.000 2.864 385 T HA 0.559 4.909 4.350 -0.001 0.000 0.276 385 T C 0.949 175.669 174.700 0.035 0.000 1.006 385 T CA -0.271 61.853 62.100 0.040 0.000 0.970 385 T CB 0.753 69.641 68.868 0.033 0.000 1.420 385 T HN 0.770 nan 8.240 nan 0.000 0.601 386 G N 1.140 109.950 108.800 0.016 0.000 2.602 386 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.306 386 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.306 386 G C 0.642 175.549 174.900 0.012 0.000 1.301 386 G CA 0.754 45.861 45.100 0.011 0.000 0.974 386 G HN 0.901 nan 8.290 nan 0.000 0.547 387 N N 1.035 119.745 118.700 0.017 0.000 2.573 387 N HA 0.065 4.805 4.740 -0.001 0.000 0.187 387 N C 1.827 177.362 175.510 0.042 0.000 1.107 387 N CA 1.380 54.442 53.050 0.020 0.000 0.918 387 N CB 0.055 38.553 38.487 0.018 0.000 0.966 387 N HN 0.625 nan 8.380 nan 0.000 0.448 388 E N -1.110 119.128 120.200 0.064 0.000 2.476 388 E HA 0.119 4.469 4.350 -0.001 0.000 0.196 388 E C -0.421 176.284 176.600 0.175 0.000 1.029 388 E CA -0.190 56.284 56.400 0.124 0.000 0.896 388 E CB 0.434 30.203 29.700 0.115 0.000 1.012 388 E HN 0.023 nan 8.360 nan 0.000 0.475 389 S N 0.879 116.631 115.700 0.087 0.000 2.488 389 S HA 0.103 4.572 4.470 -0.001 0.000 0.278 389 S C 1.316 175.901 174.600 -0.024 0.000 1.259 389 S CA -0.404 57.826 58.200 0.051 0.000 1.061 389 S CB 0.342 63.525 63.200 -0.028 0.000 0.910 389 S HN 0.280 nan 8.310 nan 0.000 0.491 390 L N 5.144 126.306 121.223 -0.102 0.000 2.079 390 L HA -0.098 4.242 4.340 -0.001 0.000 0.210 390 L C 2.222 179.008 176.870 -0.140 0.000 1.081 390 L CA 1.044 55.786 54.840 -0.163 0.000 0.752 390 L CB -0.662 41.220 42.059 -0.296 0.000 0.896 390 L HN 0.572 nan 8.230 nan 0.000 0.433 391 V N -0.008 119.703 119.914 -0.337 0.000 2.488 391 V HA -0.097 4.023 4.120 -0.001 0.000 0.246 391 V C 2.668 178.555 176.094 -0.344 0.000 1.046 391 V CA 1.642 63.573 62.300 -0.615 0.000 1.053 391 V CB -0.995 30.215 31.823 -1.023 0.000 0.679 391 V HN 0.527 nan 8.190 nan 0.000 0.458 392 G N 0.519 109.176 108.800 -0.239 0.000 2.476 392 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.218 392 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.218 392 G C 1.672 176.522 174.900 -0.084 0.000 1.164 392 G CA 1.855 46.865 45.100 -0.151 0.000 0.768 392 G HN 0.488 nan 8.290 nan 0.000 0.560 393 T N 0.969 115.492 114.554 -0.051 0.000 2.652 393 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 393 T C 2.484 177.190 174.700 0.009 0.000 1.039 393 T CA 1.520 63.613 62.100 -0.012 0.000 1.153 393 T CB -0.522 68.348 68.868 0.004 0.000 0.863 393 T HN 0.079 nan 8.240 nan 0.000 0.428 394 V N 1.208 121.155 119.914 0.055 0.000 2.343 394 V HA -0.134 3.985 4.120 -0.001 0.000 0.247 394 V C 2.729 178.860 176.094 0.062 0.000 1.051 394 V CA 1.161 63.532 62.300 0.117 0.000 1.036 394 V CB -0.802 31.251 31.823 0.384 0.000 0.654 394 V HN 0.316 nan 8.190 nan 0.000 0.451 395 V N 0.681 120.610 119.914 0.025 0.000 2.295 395 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 395 V C 2.343 178.432 176.094 -0.009 0.000 1.049 395 V CA 2.259 64.558 62.300 -0.002 0.000 1.024 395 V CB -0.900 30.870 31.823 -0.088 0.000 0.648 395 V HN 0.540 nan 8.190 nan 0.000 0.447 396 N N 1.062 119.750 118.700 -0.021 0.000 2.120 396 N HA -0.113 4.626 4.740 -0.001 0.000 0.188 396 N C 1.827 177.332 175.510 -0.008 0.000 1.024 396 N CA 1.609 54.652 53.050 -0.012 0.000 0.852 396 N CB -0.791 37.687 38.487 -0.016 0.000 1.003 396 N HN 0.506 nan 8.380 nan 0.000 0.424 397 G N -0.240 108.551 108.800 -0.015 0.000 2.484 397 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.218 397 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.218 397 G C 1.185 176.048 174.900 -0.061 0.000 1.130 397 G CA 0.149 45.233 45.100 -0.026 0.000 0.784 397 G HN 0.156 nan 8.290 nan 0.000 0.543 398 L N 0.266 121.441 121.223 -0.079 0.000 2.552 398 L HA 0.312 4.651 4.340 -0.001 0.000 0.227 398 L C 2.052 178.953 176.870 0.052 0.000 1.146 398 L CA 0.993 55.745 54.840 -0.148 0.000 0.858 398 L CB -0.038 41.920 42.059 -0.169 0.000 0.969 398 L HN 0.392 nan 8.230 nan 0.000 0.451 399 G N -2.375 106.453 108.800 0.046 0.000 2.192 399 G HA2 0.110 4.070 3.960 -0.001 0.000 0.193 399 G HA3 0.110 4.070 3.960 -0.001 0.000 0.193 399 G C 0.741 175.672 174.900 0.051 0.000 0.999 399 G CA -0.226 44.915 45.100 0.069 0.000 0.659 399 G HN 0.872 nan 8.290 nan 0.000 0.503 400 G N -1.425 107.397 108.800 0.036 0.000 2.728 400 G HA2 0.236 4.195 3.960 -0.001 0.000 0.294 400 G HA3 0.236 4.195 3.960 -0.001 0.000 0.294 400 G C 1.081 175.997 174.900 0.028 0.000 1.342 400 G CA 1.011 46.121 45.100 0.017 0.000 0.866 400 G HN 1.824 nan 8.290 nan 0.000 0.534 401 T N -2.030 112.527 114.554 0.004 0.000 2.881 401 T HA 0.104 4.453 4.350 -0.001 0.000 0.270 401 T C 2.584 177.297 174.700 0.022 0.000 1.068 401 T CA 1.980 64.084 62.100 0.006 0.000 1.131 401 T CB -0.484 68.372 68.868 -0.020 0.000 0.871 401 T HN 1.991 nan 8.240 nan 0.000 0.479 402 G N 1.276 110.088 108.800 0.020 0.000 2.498 402 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.219 402 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.219 402 G C 1.516 176.434 174.900 0.030 0.000 1.119 402 G CA 0.453 45.565 45.100 0.019 0.000 0.766 402 G HN 0.485 nan 8.290 nan 0.000 0.552 403 K N -0.592 119.846 120.400 0.063 0.000 2.374 403 K HA 0.355 4.675 4.320 -0.001 0.000 0.196 403 K C 0.794 177.462 176.600 0.112 0.000 1.023 403 K CA -0.282 56.060 56.287 0.093 0.000 1.103 403 K CB 0.216 32.823 32.500 0.178 0.000 0.848 403 K HN 0.223 nan 8.250 nan 0.000 0.528 404 L N 1.519 122.802 121.223 0.101 0.000 2.464 404 L HA 0.088 4.428 4.340 -0.001 0.000 0.264 404 L C 0.794 177.691 176.870 0.045 0.000 1.199 404 L CA -0.332 54.574 54.840 0.110 0.000 0.818 404 L CB 0.488 42.597 42.059 0.084 0.000 1.102 404 L HN 0.256 nan 8.230 nan 0.000 0.473 405 E N 2.302 122.526 120.200 0.040 0.000 2.415 405 E HA -0.026 4.324 4.350 -0.001 0.000 0.263 405 E C -1.061 175.547 176.600 0.014 0.000 0.995 405 E CA -0.427 55.980 56.400 0.011 0.000 0.915 405 E CB 0.729 30.450 29.700 0.035 0.000 0.951 405 E HN 0.332 nan 8.360 nan 0.000 0.449 406 Q N 4.280 124.081 119.800 0.002 0.000 2.340 406 Q HA 0.323 4.663 4.340 -0.001 0.000 0.259 406 Q C -0.530 175.474 176.000 0.007 0.000 0.964 406 Q CA -0.142 55.660 55.803 -0.001 0.000 0.900 406 Q CB 1.409 30.142 28.738 -0.008 0.000 1.228 406 Q HN 0.440 nan 8.270 nan 0.000 0.449 407 R N 2.072 122.577 120.500 0.009 0.000 2.531 407 R HA 0.189 4.529 4.340 -0.001 0.000 0.293 407 R C -0.942 175.361 176.300 0.005 0.000 1.124 407 R CA -0.282 55.831 56.100 0.021 0.000 0.945 407 R CB 1.517 31.857 30.300 0.067 0.000 1.195 407 R HN 0.656 nan 8.270 nan 0.000 0.433 408 E N 2.621 122.818 120.200 -0.005 0.000 2.373 408 E HA -0.007 4.343 4.350 -0.001 0.000 0.267 408 E C -0.154 176.444 176.600 -0.004 0.000 1.032 408 E CA -0.372 56.020 56.400 -0.013 0.000 0.889 408 E CB 0.687 30.375 29.700 -0.020 0.000 0.984 408 E HN 0.580 nan 8.360 nan 0.000 0.425 409 N N 2.197 120.897 118.700 0.000 0.000 2.347 409 N HA 0.040 4.780 4.740 -0.001 0.000 0.253 409 N C -0.805 174.728 175.510 0.038 0.000 1.274 409 N CA -0.514 52.557 53.050 0.036 0.000 0.941 409 N CB 0.575 39.083 38.487 0.034 0.000 1.200 409 N HN 0.327 nan 8.380 nan 0.000 0.514 410 E N -0.679 119.592 120.200 0.118 0.000 2.156 410 E HA 0.301 4.651 4.350 -0.001 0.000 0.279 410 E C -0.382 176.319 176.600 0.167 0.000 0.965 410 E CA -0.321 56.131 56.400 0.087 0.000 0.789 410 E CB 0.628 30.417 29.700 0.148 0.000 1.098 410 E HN 0.673 nan 8.360 nan 0.000 0.397 411 L N 2.321 123.591 121.223 0.078 0.000 2.575 411 L HA 0.247 4.587 4.340 -0.001 0.000 0.228 411 L C 0.782 177.775 176.870 0.206 0.000 1.075 411 L CA -0.107 54.873 54.840 0.233 0.000 0.867 411 L CB 0.383 42.496 42.059 0.090 0.000 1.097 411 L HN 0.396 nan 8.230 nan 0.000 0.485 412 S N 0.264 115.920 115.700 -0.072 0.000 2.414 412 S HA 0.183 4.652 4.470 -0.001 0.000 0.290 412 S C -0.777 173.590 174.600 -0.389 0.000 1.160 412 S CA -0.213 57.921 58.200 -0.111 0.000 1.069 412 S CB -0.311 62.844 63.200 -0.076 0.000 1.012 412 S HN 0.164 nan 8.310 nan 0.000 0.510 413 Y N 6.271 126.614 120.300 0.073 0.000 2.919 413 Y HA 0.336 4.886 4.550 -0.001 0.000 0.341 413 Y C -1.860 174.052 175.900 0.020 0.000 1.045 413 Y CA -1.907 56.217 58.100 0.040 0.000 1.218 413 Y CB 1.132 39.577 38.460 -0.024 0.000 1.137 413 Y HN 0.547 nan 8.280 nan 0.000 0.577 414 P HA -0.138 nan 4.420 nan 0.000 0.217 414 P C 0.391 177.761 177.300 0.118 0.000 1.150 414 P CA 1.452 64.608 63.100 0.092 0.000 0.832 414 P CB 0.402 32.172 31.700 0.116 0.000 0.787 415 E N -0.517 119.779 120.200 0.160 0.000 2.403 415 E HA 0.106 4.456 4.350 -0.001 0.000 0.188 415 E C 0.228 176.879 176.600 0.086 0.000 1.056 415 E CA -0.165 56.324 56.400 0.148 0.000 0.892 415 E CB -0.099 29.744 29.700 0.238 0.000 1.049 415 E HN 0.069 nan 8.360 nan 0.000 0.465 416 S N 0.583 116.328 115.700 0.075 0.000 2.564 416 S HA 0.025 4.494 4.470 -0.001 0.000 0.278 416 S C 1.023 175.599 174.600 -0.040 0.000 1.333 416 S CA -0.361 57.855 58.200 0.026 0.000 1.048 416 S CB 1.490 64.714 63.200 0.040 0.000 0.900 416 S HN 0.133 nan 8.310 nan 0.000 0.505 417 V N 5.720 125.544 119.914 -0.150 0.000 3.380 417 V HA 0.177 4.297 4.120 -0.001 0.000 0.268 417 V C -0.635 175.235 176.094 -0.374 0.000 1.168 417 V CA 0.810 62.941 62.300 -0.282 0.000 1.156 417 V CB -0.825 30.763 31.823 -0.391 0.000 0.785 417 V HN 0.806 nan 8.190 nan 0.000 0.487 418 Y N -0.122 120.120 120.300 -0.097 0.000 2.387 418 Y HA 0.384 4.934 4.550 -0.001 0.000 0.336 418 Y C 1.159 176.983 175.900 -0.127 0.000 1.067 418 Y CA -0.866 57.159 58.100 -0.125 0.000 1.114 418 Y CB 1.243 39.587 38.460 -0.193 0.000 1.208 418 Y HN 0.053 nan 8.280 nan 0.000 0.458 419 D N 0.748 121.176 120.400 0.047 0.000 2.144 419 D HA -0.151 4.489 4.640 -0.001 0.000 0.207 419 D C 1.666 177.934 176.300 -0.053 0.000 0.970 419 D CA 1.260 55.256 54.000 -0.007 0.000 0.853 419 D CB -0.214 40.586 40.800 0.000 0.000 1.007 419 D HN 0.662 nan 8.370 nan 0.000 0.469 420 N N 1.744 120.387 118.700 -0.095 0.000 2.149 420 N HA -0.174 4.566 4.740 -0.001 0.000 0.188 420 N C 1.998 177.369 175.510 -0.230 0.000 1.019 420 N CA 0.796 53.749 53.050 -0.162 0.000 0.857 420 N CB -0.953 37.387 38.487 -0.244 0.000 0.997 420 N HN 0.242 nan 8.380 nan 0.000 0.426 421 L N 0.252 121.304 121.223 -0.286 0.000 2.027 421 L HA -0.039 4.301 4.340 -0.001 0.000 0.206 421 L C 2.636 179.325 176.870 -0.301 0.000 1.074 421 L CA 1.488 56.064 54.840 -0.440 0.000 0.745 421 L CB -0.375 41.407 42.059 -0.463 0.000 0.898 421 L HN 0.151 nan 8.230 nan 0.000 0.433 422 K N -0.096 120.228 120.400 -0.128 0.000 2.211 422 K HA -0.180 4.140 4.320 -0.001 0.000 0.204 422 K C 1.238 177.816 176.600 -0.037 0.000 1.047 422 K CA 1.954 58.214 56.287 -0.044 0.000 0.935 422 K CB -0.163 32.332 32.500 -0.007 0.000 0.728 422 K HN 0.503 nan 8.250 nan 0.000 0.452 423 N N -0.651 118.014 118.700 -0.057 0.000 2.314 423 N HA 0.078 4.817 4.740 -0.001 0.000 0.200 423 N C 0.014 175.516 175.510 -0.014 0.000 1.135 423 N CA 0.263 53.297 53.050 -0.026 0.000 0.835 423 N CB 0.773 39.245 38.487 -0.025 0.000 0.989 423 N HN 0.361 nan 8.380 nan 0.000 0.478 424 G N 1.861 110.639 108.800 -0.036 0.000 2.176 424 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.252 424 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.252 424 G C 0.238 175.213 174.900 0.125 0.000 1.024 424 G CA -0.207 44.943 45.100 0.084 0.000 0.755 424 G HN 0.262 nan 8.290 nan 0.000 0.507 425 M N -1.967 117.613 119.600 -0.032 0.000 3.574 425 M HA -0.134 4.345 4.480 -0.001 0.000 0.163 425 M C -1.528 174.770 176.300 -0.003 0.000 1.436 425 M CA 1.210 56.487 55.300 -0.038 0.000 0.948 425 M CB -1.961 30.639 32.600 -0.000 0.000 1.302 425 M HN 0.339 nan 8.290 nan 0.000 0.523 426 P HA 0.378 nan 4.420 nan 0.000 0.288 426 P C 0.194 177.484 177.300 -0.017 0.000 1.291 426 P CA -0.360 62.734 63.100 -0.010 0.000 0.766 426 P CB 0.565 32.261 31.700 -0.007 0.000 1.242 427 S N 0.000 115.695 115.700 -0.008 0.000 2.498 427 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 427 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 427 S CB 0.000 63.200 63.200 0.000 0.000 0.593 427 S HN 0.000 nan 8.310 nan 0.000 0.517