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 1o1m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEAFE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGQGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY RXXXVLSPAD DATA SEQUENCE KTNVKAAWGK VGAHAGEYGA EAFERMFLSF PTTKTYFPHF DLSHGSAQVK DATA SEQUENCE GQGKKVADAL TNAVAHVDDM PNALSALSDL HAHKLRVDPV NFKLLSHCLL DATA SEQUENCE VTLAAHLPAE FTPAVHASLD KFLASVSTVL TSKYR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 L N 3.886 125.122 121.223 0.022 0.000 2.261 2 L HA 0.579 4.918 4.340 -0.001 0.000 0.289 2 L C 1.396 178.279 176.870 0.022 0.000 1.059 2 L CA -0.661 54.199 54.840 0.034 0.000 0.816 2 L CB 1.236 43.329 42.059 0.057 0.000 1.191 2 L HN 1.148 nan 8.230 nan 0.000 0.431 3 S N 3.783 119.495 115.700 0.019 0.000 2.553 3 S HA 0.043 4.513 4.470 -0.001 0.000 0.271 3 S C -1.655 172.949 174.600 0.007 0.000 1.362 3 S CA -0.718 57.490 58.200 0.012 0.000 1.010 3 S CB 0.402 63.608 63.200 0.010 0.000 0.865 3 S HN 0.439 nan 8.310 nan 0.000 0.543 4 P HA 0.033 nan 4.420 nan 0.000 0.217 4 P C 1.595 178.892 177.300 -0.005 0.000 1.150 4 P CA 1.753 64.852 63.100 -0.002 0.000 0.832 4 P CB -0.318 31.381 31.700 -0.002 0.000 0.787 5 A N 0.127 122.945 122.820 -0.003 0.000 1.902 5 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 5 A C 2.039 179.619 177.584 -0.006 0.000 1.181 5 A CA 1.986 54.020 52.037 -0.005 0.000 0.623 5 A CB -1.459 17.538 19.000 -0.004 0.000 0.818 5 A HN 0.080 nan 8.150 nan 0.000 0.443 6 D N 0.053 120.452 120.400 -0.001 0.000 2.116 6 D HA -0.165 4.475 4.640 -0.001 0.000 0.193 6 D C 1.929 178.217 176.300 -0.021 0.000 0.998 6 D CA 1.627 55.628 54.000 0.001 0.000 0.836 6 D CB -0.299 40.514 40.800 0.021 0.000 0.951 6 D HN 0.540 nan 8.370 nan 0.000 0.449 7 K N 0.084 120.469 120.400 -0.024 0.000 2.057 7 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 7 K C 2.208 178.773 176.600 -0.060 0.000 1.049 7 K CA 1.229 57.484 56.287 -0.053 0.000 0.931 7 K CB -0.326 32.153 32.500 -0.034 0.000 0.714 7 K HN 0.062 nan 8.250 nan 0.000 0.440 8 T N 1.582 116.116 114.554 -0.033 0.000 2.759 8 T HA -0.102 4.248 4.350 -0.001 0.000 0.269 8 T C 1.596 176.283 174.700 -0.021 0.000 1.042 8 T CA 1.347 63.432 62.100 -0.025 0.000 1.140 8 T CB -0.222 68.638 68.868 -0.014 0.000 0.864 8 T HN 0.198 nan 8.240 nan 0.000 0.455 9 N N 0.765 119.453 118.700 -0.021 0.000 2.188 9 N HA -0.036 4.704 4.740 -0.001 0.000 0.184 9 N C 1.964 177.468 175.510 -0.010 0.000 1.018 9 N CA 0.696 53.741 53.050 -0.008 0.000 0.858 9 N CB -0.572 37.912 38.487 -0.005 0.000 0.989 9 N HN 0.242 nan 8.380 nan 0.000 0.426 10 V N 2.039 121.913 119.914 -0.068 0.000 2.307 10 V HA -0.168 3.952 4.120 -0.001 0.000 0.245 10 V C 2.184 178.234 176.094 -0.074 0.000 1.045 10 V CA 1.347 63.562 62.300 -0.142 0.000 1.024 10 V CB -0.378 31.184 31.823 -0.435 0.000 0.651 10 V HN 0.286 nan 8.190 nan 0.000 0.449 11 K N 0.964 121.318 120.400 -0.076 0.000 2.032 11 K HA -0.147 4.172 4.320 -0.001 0.000 0.209 11 K C 2.384 179.015 176.600 0.053 0.000 1.048 11 K CA 1.638 57.919 56.287 -0.010 0.000 0.927 11 K CB -0.650 31.831 32.500 -0.031 0.000 0.712 11 K HN 0.461 nan 8.250 nan 0.000 0.441 12 A N 1.907 124.747 122.820 0.035 0.000 1.883 12 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 12 A C 2.485 180.117 177.584 0.080 0.000 1.186 12 A CA 2.185 54.250 52.037 0.047 0.000 0.624 12 A CB -0.691 18.329 19.000 0.034 0.000 0.822 12 A HN 0.366 nan 8.150 nan 0.000 0.444 13 A N -2.021 120.865 122.820 0.109 0.000 1.897 13 A HA -0.140 4.180 4.320 -0.001 0.000 0.215 13 A C 2.137 179.840 177.584 0.199 0.000 1.181 13 A CA 1.192 53.323 52.037 0.157 0.000 0.620 13 A CB -0.797 18.319 19.000 0.193 0.000 0.821 13 A HN 0.823 nan 8.150 nan 0.000 0.443 14 W N 0.683 121.985 121.300 0.002 0.000 2.467 14 W HA -0.063 4.597 4.660 -0.001 0.000 0.275 14 W C 1.989 178.513 176.519 0.009 0.000 1.239 14 W CA 1.002 58.352 57.345 0.009 0.000 1.266 14 W CB -0.080 29.353 29.460 -0.044 0.000 1.112 14 W HN 0.418 nan 8.180 nan 0.000 0.576 15 G N 0.799 109.668 108.800 0.113 0.000 2.402 15 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.216 15 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.216 15 G C 1.417 176.299 174.900 -0.030 0.000 1.162 15 G CA 1.124 46.240 45.100 0.026 0.000 0.777 15 G HN 0.059 nan 8.290 nan 0.000 0.539 16 K N 0.502 120.901 120.400 -0.001 0.000 2.103 16 K HA -0.031 4.288 4.320 -0.001 0.000 0.207 16 K C 2.499 179.069 176.600 -0.049 0.000 1.048 16 K CA 1.040 57.326 56.287 -0.000 0.000 0.930 16 K CB -0.770 31.755 32.500 0.042 0.000 0.716 16 K HN 0.174 nan 8.250 nan 0.000 0.444 17 V N -0.263 119.557 119.914 -0.156 0.000 2.343 17 V HA -0.134 3.986 4.120 -0.001 0.000 0.247 17 V C 1.744 177.633 176.094 -0.342 0.000 1.051 17 V CA 1.614 63.732 62.300 -0.303 0.000 1.036 17 V CB -1.325 30.061 31.823 -0.728 0.000 0.654 17 V HN 0.711 nan 8.190 nan 0.000 0.451 18 G N 0.114 108.714 108.800 -0.334 0.000 2.611 18 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.301 18 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.301 18 G C 0.999 175.718 174.900 -0.302 0.000 1.233 18 G CA 0.598 45.553 45.100 -0.242 0.000 0.993 18 G HN 1.226 nan 8.290 nan 0.000 0.553 19 A N -0.988 121.640 122.820 -0.319 0.000 2.235 19 A HA 0.260 4.579 4.320 -0.001 0.000 0.208 19 A C 1.651 178.921 177.584 -0.522 0.000 1.172 19 A CA 1.644 53.460 52.037 -0.367 0.000 0.786 19 A CB -0.406 18.387 19.000 -0.345 0.000 0.804 19 A HN 0.682 nan 8.150 nan 0.000 0.479 20 H N -0.874 117.909 119.070 -0.479 0.000 2.539 20 H HA 0.232 4.788 4.556 -0.001 0.000 0.267 20 H C 2.263 177.062 175.328 -0.881 0.000 0.982 20 H CA 0.635 56.224 56.048 -0.765 0.000 1.146 20 H CB -0.038 28.988 29.762 -1.227 0.000 1.382 20 H HN 0.557 nan 8.280 nan 0.000 0.577 21 A N 0.920 123.422 122.820 -0.531 0.000 1.917 21 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 21 A C 2.774 180.271 177.584 -0.145 0.000 1.182 21 A CA 1.757 53.552 52.037 -0.403 0.000 0.633 21 A CB -1.109 17.708 19.000 -0.305 0.000 0.819 21 A HN 0.454 nan 8.150 nan 0.000 0.448 22 G N -0.736 107.998 108.800 -0.111 0.000 2.421 22 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.216 22 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.216 22 G C 1.505 176.403 174.900 -0.003 0.000 1.171 22 G CA 1.101 46.188 45.100 -0.021 0.000 0.775 22 G HN 0.675 nan 8.290 nan 0.000 0.543 23 E N -0.628 119.536 120.200 -0.060 0.000 2.085 23 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 23 E C 2.175 178.875 176.600 0.167 0.000 0.994 23 E CA 0.933 57.348 56.400 0.025 0.000 0.801 23 E CB -0.193 29.515 29.700 0.015 0.000 0.743 23 E HN 0.492 nan 8.360 nan 0.000 0.453 24 Y N 0.064 120.318 120.300 -0.075 0.000 2.242 24 Y HA 0.010 4.560 4.550 -0.001 0.000 0.291 24 Y C 2.525 178.449 175.900 0.039 0.000 1.137 24 Y CA 0.950 59.003 58.100 -0.078 0.000 1.181 24 Y CB -1.281 37.090 38.460 -0.149 0.000 0.989 24 Y HN 0.158 nan 8.280 nan 0.000 0.527 25 G N -0.177 108.772 108.800 0.249 0.000 2.440 25 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.218 25 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.218 25 G C 1.964 177.036 174.900 0.287 0.000 1.154 25 G CA 1.313 46.579 45.100 0.277 0.000 0.767 25 G HN 0.450 nan 8.290 nan 0.000 0.552 26 A N 0.448 123.374 122.820 0.178 0.000 1.930 26 A HA 0.033 4.353 4.320 -0.001 0.000 0.217 26 A C 2.140 179.804 177.584 0.134 0.000 1.175 26 A CA 1.921 54.034 52.037 0.127 0.000 0.627 26 A CB -0.407 18.617 19.000 0.040 0.000 0.815 26 A HN 0.477 nan 8.150 nan 0.000 0.443 27 E N -0.072 120.206 120.200 0.129 0.000 2.077 27 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 27 E C 2.103 178.738 176.600 0.059 0.000 0.989 27 E CA 0.975 57.436 56.400 0.102 0.000 0.800 27 E CB -0.227 29.544 29.700 0.118 0.000 0.746 27 E HN 0.546 nan 8.360 nan 0.000 0.452 28 A N 0.101 122.958 122.820 0.061 0.000 1.933 28 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 28 A C 1.848 179.315 177.584 -0.196 0.000 1.175 28 A CA 1.025 53.027 52.037 -0.058 0.000 0.628 28 A CB -0.725 18.239 19.000 -0.059 0.000 0.814 28 A HN 0.330 nan 8.150 nan 0.000 0.444 29 F N -0.173 119.655 119.950 -0.204 0.000 2.146 29 F HA -0.083 4.443 4.527 -0.001 0.000 0.298 29 F C 2.362 177.791 175.800 -0.618 0.000 1.096 29 F CA 1.675 59.363 58.000 -0.519 0.000 1.275 29 F CB -0.208 38.498 39.000 -0.490 0.000 1.008 29 F HN 0.387 nan 8.300 nan 0.000 0.480 30 E N 0.457 120.630 120.200 -0.045 0.000 2.085 30 E HA -0.239 4.110 4.350 -0.001 0.000 0.194 30 E C 2.315 178.936 176.600 0.034 0.000 0.994 30 E CA 1.309 57.755 56.400 0.076 0.000 0.801 30 E CB -0.015 29.767 29.700 0.137 0.000 0.743 30 E HN 0.356 nan 8.360 nan 0.000 0.453 31 R N -0.080 120.405 120.500 -0.025 0.000 2.096 31 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 31 R C 2.544 178.828 176.300 -0.026 0.000 1.127 31 R CA 1.647 57.730 56.100 -0.028 0.000 0.968 31 R CB -0.324 29.946 30.300 -0.050 0.000 0.861 31 R HN 0.337 nan 8.270 nan 0.000 0.440 32 M N 0.054 119.599 119.600 -0.091 0.000 2.099 32 M HA -0.143 4.336 4.480 -0.001 0.000 0.262 32 M C 1.300 177.683 176.300 0.137 0.000 1.067 32 M CA 1.717 57.030 55.300 0.022 0.000 1.124 32 M CB 0.009 32.469 32.600 -0.234 0.000 1.353 32 M HN 0.004 nan 8.290 nan 0.000 0.410 33 F N 0.687 120.712 119.950 0.126 0.000 2.171 33 F HA -0.152 4.375 4.527 0.001 0.000 0.300 33 F C 2.055 177.901 175.800 0.076 0.000 1.090 33 F CA 1.185 59.259 58.000 0.123 0.000 1.293 33 F CB -1.112 37.953 39.000 0.109 0.000 1.013 33 F HN 0.168 nan 8.300 nan 0.000 0.486 34 L N -1.443 119.899 121.223 0.198 0.000 2.095 34 L HA -0.126 4.213 4.340 -0.001 0.000 0.204 34 L C 2.372 179.220 176.870 -0.037 0.000 1.080 34 L CA 1.096 55.984 54.840 0.081 0.000 0.759 34 L CB -0.694 41.395 42.059 0.050 0.000 0.914 34 L HN -0.016 nan 8.230 nan 0.000 0.439 35 S N -0.730 114.871 115.700 -0.165 0.000 2.414 35 S HA 0.040 4.510 4.470 -0.001 0.000 0.227 35 S C 0.281 174.425 174.600 -0.760 0.000 1.022 35 S CA 0.795 58.675 58.200 -0.533 0.000 0.958 35 S CB 0.047 62.753 63.200 -0.824 0.000 0.797 35 S HN 0.184 nan 8.310 nan 0.000 0.493 36 F N 1.091 121.100 119.950 0.099 0.000 2.622 36 F HA 0.382 4.908 4.527 -0.001 0.000 0.338 36 F C -2.208 173.683 175.800 0.152 0.000 1.334 36 F CA -2.462 55.601 58.000 0.106 0.000 1.179 36 F CB 1.135 40.190 39.000 0.090 0.000 1.471 36 F HN -0.050 nan 8.300 nan 0.000 0.576 37 P HA -0.135 nan 4.420 nan 0.000 0.222 37 P C 1.665 179.091 177.300 0.210 0.000 1.147 37 P CA 1.378 64.602 63.100 0.206 0.000 0.790 37 P CB -0.227 31.546 31.700 0.121 0.000 0.780 38 T N -2.561 112.119 114.554 0.210 0.000 2.897 38 T HA -0.162 4.188 4.350 -0.001 0.000 0.271 38 T C 1.689 176.533 174.700 0.240 0.000 1.084 38 T CA 2.021 64.227 62.100 0.177 0.000 1.123 38 T CB -1.872 67.090 68.868 0.156 0.000 0.865 38 T HN 0.268 nan 8.240 nan 0.000 0.496 39 T N -0.400 114.367 114.554 0.355 0.000 3.051 39 T HA 0.074 4.424 4.350 -0.001 0.000 0.269 39 T C 1.732 176.786 174.700 0.591 0.000 1.127 39 T CA 0.612 63.017 62.100 0.508 0.000 1.107 39 T CB -0.467 68.701 68.868 0.500 0.000 0.898 39 T HN 0.447 nan 8.240 nan 0.000 0.517 40 K N 1.263 121.883 120.400 0.366 0.000 2.439 40 K HA -0.027 4.293 4.320 -0.001 0.000 0.197 40 K C 2.480 179.149 176.600 0.116 0.000 1.041 40 K CA 1.351 57.731 56.287 0.154 0.000 0.970 40 K CB -0.287 32.205 32.500 -0.013 0.000 0.773 40 K HN 0.675 nan 8.250 nan 0.000 0.479 41 T N -1.939 112.645 114.554 0.050 0.000 3.007 41 T HA -0.143 4.207 4.350 -0.001 0.000 0.270 41 T C 1.395 175.912 174.700 -0.303 0.000 1.107 41 T CA 0.877 62.882 62.100 -0.158 0.000 1.118 41 T CB -0.269 68.431 68.868 -0.281 0.000 0.889 41 T HN 0.180 nan 8.240 nan 0.000 0.506 42 Y N -0.112 120.169 120.300 -0.032 0.000 2.482 42 Y HA 0.427 4.978 4.550 0.001 0.000 0.270 42 Y C 0.476 176.000 175.900 -0.626 0.000 1.152 42 Y CA -0.856 57.063 58.100 -0.301 0.000 1.292 42 Y CB 0.096 38.332 38.460 -0.372 0.000 1.070 42 Y HN 0.243 nan 8.280 nan 0.000 0.528 43 F N 0.354 120.317 119.950 0.022 0.000 2.761 43 F HA 0.338 4.864 4.527 -0.001 0.000 0.367 43 F C -1.741 174.013 175.800 -0.077 0.000 1.386 43 F CA -2.073 55.816 58.000 -0.186 0.000 1.177 43 F CB 0.529 39.278 39.000 -0.419 0.000 1.092 43 F HN -0.102 nan 8.300 nan 0.000 0.517 44 P HA -0.170 nan 4.420 nan 0.000 0.225 44 P C 1.130 178.550 177.300 0.200 0.000 1.156 44 P CA 1.460 64.635 63.100 0.125 0.000 0.787 44 P CB -0.132 31.604 31.700 0.059 0.000 0.802 45 H N -2.748 116.361 119.070 0.064 0.000 2.547 45 H HA 0.192 4.747 4.556 -0.001 0.000 0.266 45 H C -0.126 175.407 175.328 0.341 0.000 0.988 45 H CA -0.583 55.553 56.048 0.147 0.000 1.147 45 H CB -0.829 29.006 29.762 0.121 0.000 1.365 45 H HN 0.008 nan 8.280 nan 0.000 0.589 46 F N 1.994 121.852 119.950 -0.154 0.000 2.450 46 F HA 0.222 4.747 4.527 -0.002 0.000 0.332 46 F C 0.345 176.094 175.800 -0.084 0.000 1.093 46 F CA -2.074 55.829 58.000 -0.161 0.000 1.003 46 F CB 1.488 40.385 39.000 -0.170 0.000 1.151 46 F HN -0.021 nan 8.300 nan 0.000 0.474 47 D N 3.568 123.992 120.400 0.040 0.000 2.382 47 D HA 0.100 4.739 4.640 -0.001 0.000 0.259 47 D C 0.358 176.659 176.300 0.002 0.000 1.224 47 D CA 0.396 54.397 54.000 0.003 0.000 0.894 47 D CB 0.512 41.289 40.800 -0.038 0.000 1.127 47 D HN 0.508 nan 8.370 nan 0.000 0.487 48 L N 2.873 124.100 121.223 0.006 0.000 2.741 48 L HA 0.107 4.447 4.340 -0.001 0.000 0.237 48 L C 0.913 177.807 176.870 0.040 0.000 1.178 48 L CA -0.364 54.471 54.840 -0.007 0.000 0.973 48 L CB -0.317 41.657 42.059 -0.141 0.000 1.255 48 L HN 0.285 nan 8.230 nan 0.000 0.498 49 S N -1.995 113.726 115.700 0.036 0.000 2.584 49 S HA 0.051 4.520 4.470 -0.001 0.000 0.270 49 S C 0.044 174.701 174.600 0.094 0.000 1.346 49 S CA -0.514 57.728 58.200 0.070 0.000 1.018 49 S CB 0.559 63.791 63.200 0.053 0.000 0.899 49 S HN 0.347 nan 8.310 nan 0.000 0.542 50 H N 0.495 119.590 119.070 0.041 0.000 3.034 50 H HA 0.370 4.926 4.556 -0.001 0.000 0.324 50 H C 1.590 176.935 175.328 0.028 0.000 1.015 50 H CA 1.544 57.619 56.048 0.045 0.000 1.429 50 H CB -0.344 29.441 29.762 0.038 0.000 1.429 50 H HN 1.186 nan 8.280 nan 0.000 0.585 51 G N 3.386 111.882 108.800 -0.506 0.000 2.148 51 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.254 51 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.254 51 G C 0.394 175.204 174.900 -0.150 0.000 0.981 51 G CA 0.531 45.423 45.100 -0.346 0.000 0.670 51 G HN 1.081 nan 8.290 nan 0.000 0.528 52 S N -0.236 115.396 115.700 -0.113 0.000 2.568 52 S HA 0.608 5.078 4.470 -0.001 0.000 0.282 52 S C 1.839 176.357 174.600 -0.137 0.000 1.338 52 S CA 0.570 58.708 58.200 -0.104 0.000 1.045 52 S CB 1.589 64.730 63.200 -0.098 0.000 0.873 52 S HN 1.764 nan 8.310 nan 0.000 0.516 53 A N 2.856 125.594 122.820 -0.137 0.000 1.972 53 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 53 A C 2.298 179.748 177.584 -0.222 0.000 1.169 53 A CA 1.720 53.669 52.037 -0.147 0.000 0.635 53 A CB -0.908 18.021 19.000 -0.119 0.000 0.810 53 A HN 0.953 nan 8.150 nan 0.000 0.446 54 Q N -0.724 118.871 119.800 -0.342 0.000 2.079 54 Q HA -0.096 4.244 4.340 -0.001 0.000 0.200 54 Q C 2.114 177.780 176.000 -0.557 0.000 0.974 54 Q CA 1.643 57.059 55.803 -0.645 0.000 0.840 54 Q CB -0.245 27.810 28.738 -1.139 0.000 0.898 54 Q HN 0.498 nan 8.270 nan 0.000 0.430 55 V N 1.059 120.777 119.914 -0.326 0.000 2.358 55 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 55 V C 1.995 178.012 176.094 -0.129 0.000 1.047 55 V CA 1.710 63.929 62.300 -0.135 0.000 1.035 55 V CB -0.395 31.418 31.823 -0.016 0.000 0.658 55 V HN 0.290 nan 8.190 nan 0.000 0.452 56 K N 0.250 120.575 120.400 -0.124 0.000 2.057 56 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 56 K C 2.252 178.805 176.600 -0.078 0.000 1.049 56 K CA 1.495 57.730 56.287 -0.086 0.000 0.931 56 K CB -0.631 31.819 32.500 -0.084 0.000 0.714 56 K HN 0.557 nan 8.250 nan 0.000 0.440 57 G N 1.147 109.882 108.800 -0.107 0.000 2.408 57 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.217 57 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.217 57 G C 1.488 176.360 174.900 -0.047 0.000 1.150 57 G CA 0.762 45.818 45.100 -0.074 0.000 0.776 57 G HN 0.243 nan 8.290 nan 0.000 0.542 58 Q N 0.756 120.508 119.800 -0.080 0.000 2.050 58 Q HA 0.062 4.402 4.340 -0.001 0.000 0.202 58 Q C 2.564 178.479 176.000 -0.140 0.000 0.980 58 Q CA 2.187 57.935 55.803 -0.092 0.000 0.840 58 Q CB -1.052 27.593 28.738 -0.156 0.000 0.898 58 Q HN 0.278 nan 8.270 nan 0.000 0.424 59 G N 0.676 109.396 108.800 -0.135 0.000 2.442 59 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.219 59 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.219 59 G C 1.439 176.390 174.900 0.086 0.000 1.141 59 G CA 1.078 46.197 45.100 0.031 0.000 0.763 59 G HN 0.455 nan 8.290 nan 0.000 0.554 60 K N 0.475 120.899 120.400 0.040 0.000 2.057 60 K HA -0.010 4.309 4.320 -0.001 0.000 0.206 60 K C 2.451 179.103 176.600 0.086 0.000 1.050 60 K CA 1.102 57.422 56.287 0.054 0.000 0.935 60 K CB -0.149 32.362 32.500 0.018 0.000 0.715 60 K HN 0.209 nan 8.250 nan 0.000 0.439 61 K N 0.250 120.697 120.400 0.078 0.000 2.057 61 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 61 K C 2.001 178.691 176.600 0.150 0.000 1.050 61 K CA 1.264 57.614 56.287 0.105 0.000 0.935 61 K CB -0.019 32.541 32.500 0.100 0.000 0.715 61 K HN -0.014 nan 8.250 nan 0.000 0.439 62 V N 1.514 121.532 119.914 0.175 0.000 2.407 62 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 62 V C 2.349 178.598 176.094 0.258 0.000 1.055 62 V CA 2.012 64.459 62.300 0.245 0.000 1.049 62 V CB -0.610 31.432 31.823 0.365 0.000 0.662 62 V HN 0.351 nan 8.190 nan 0.000 0.455 63 A N -0.218 122.762 122.820 0.266 0.000 1.898 63 A HA -0.235 4.084 4.320 -0.001 0.000 0.216 63 A C 2.003 179.783 177.584 0.327 0.000 1.181 63 A CA 1.928 54.172 52.037 0.345 0.000 0.620 63 A CB -0.600 18.552 19.000 0.252 0.000 0.819 63 A HN 0.516 nan 8.150 nan 0.000 0.442 64 D N 0.121 120.651 120.400 0.217 0.000 2.144 64 D HA -0.067 4.573 4.640 -0.001 0.000 0.199 64 D C 2.199 178.606 176.300 0.178 0.000 0.984 64 D CA 1.525 55.636 54.000 0.184 0.000 0.834 64 D CB -0.379 40.498 40.800 0.129 0.000 0.955 64 D HN 0.425 nan 8.370 nan 0.000 0.465 65 A N 0.402 123.320 122.820 0.165 0.000 1.930 65 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 65 A C 2.378 180.025 177.584 0.106 0.000 1.175 65 A CA 0.793 52.908 52.037 0.131 0.000 0.627 65 A CB -0.670 18.406 19.000 0.126 0.000 0.815 65 A HN 0.204 nan 8.150 nan 0.000 0.443 66 L N -0.730 120.559 121.223 0.110 0.000 2.046 66 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 66 L C 2.799 179.594 176.870 -0.126 0.000 1.077 66 L CA 1.719 56.540 54.840 -0.032 0.000 0.747 66 L CB -1.057 40.918 42.059 -0.140 0.000 0.896 66 L HN 0.333 nan 8.230 nan 0.000 0.432 67 T N -0.428 114.192 114.554 0.111 0.000 2.635 67 T HA -0.243 4.107 4.350 -0.001 0.000 0.267 67 T C 1.708 176.466 174.700 0.097 0.000 1.040 67 T CA 1.904 64.121 62.100 0.194 0.000 1.156 67 T CB -0.456 68.645 68.868 0.389 0.000 0.863 67 T HN 0.298 nan 8.240 nan 0.000 0.430 68 N N 1.690 120.476 118.700 0.144 0.000 2.060 68 N HA -0.147 4.593 4.740 -0.001 0.000 0.195 68 N C 1.914 177.566 175.510 0.237 0.000 1.028 68 N CA 2.014 55.189 53.050 0.208 0.000 0.861 68 N CB -0.653 37.939 38.487 0.175 0.000 1.029 68 N HN 0.402 nan 8.380 nan 0.000 0.428 69 A N -0.079 122.827 122.820 0.142 0.000 1.902 69 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 69 A C 2.525 180.192 177.584 0.139 0.000 1.181 69 A CA 1.814 53.947 52.037 0.161 0.000 0.623 69 A CB -0.893 18.196 19.000 0.149 0.000 0.818 69 A HN 0.195 nan 8.150 nan 0.000 0.443 70 V N -0.250 119.651 119.914 -0.021 0.000 2.358 70 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 70 V C 2.957 178.972 176.094 -0.132 0.000 1.047 70 V CA 1.819 63.988 62.300 -0.219 0.000 1.035 70 V CB -1.134 30.423 31.823 -0.443 0.000 0.658 70 V HN 0.598 nan 8.190 nan 0.000 0.452 71 A N -1.452 121.296 122.820 -0.121 0.000 2.121 71 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 71 A C 1.452 178.778 177.584 -0.431 0.000 1.154 71 A CA 1.038 52.916 52.037 -0.266 0.000 0.679 71 A CB -0.415 18.389 19.000 -0.327 0.000 0.795 71 A HN 0.722 nan 8.150 nan 0.000 0.458 72 H N -1.336 117.740 119.070 0.009 0.000 2.528 72 H HA 0.210 4.766 4.556 -0.001 0.000 0.256 72 H C 0.962 176.301 175.328 0.020 0.000 1.204 72 H CA -0.023 56.033 56.048 0.014 0.000 0.955 72 H CB 0.287 30.059 29.762 0.017 0.000 1.817 72 H HN 0.196 nan 8.280 nan 0.000 0.579 73 V N 0.505 120.464 119.914 0.074 0.000 2.913 73 V HA -0.144 3.976 4.120 -0.001 0.000 0.260 73 V C 0.961 177.095 176.094 0.066 0.000 1.098 73 V CA 1.701 64.048 62.300 0.078 0.000 1.121 73 V CB 0.061 31.896 31.823 0.020 0.000 0.714 73 V HN 0.365 nan 8.190 nan 0.000 0.487 74 D N -0.163 120.271 120.400 0.056 0.000 2.342 74 D HA 0.132 4.772 4.640 -0.001 0.000 0.221 74 D C 0.221 176.548 176.300 0.045 0.000 1.101 74 D CA 0.391 54.416 54.000 0.042 0.000 0.837 74 D CB 0.530 41.347 40.800 0.029 0.000 0.938 74 D HN 0.541 nan 8.370 nan 0.000 0.508 75 D N -0.225 120.212 120.400 0.063 0.000 3.279 75 D HA 0.105 4.745 4.640 -0.001 0.000 0.336 75 D C 1.325 177.646 176.300 0.036 0.000 1.512 75 D CA -0.097 53.930 54.000 0.045 0.000 0.754 75 D CB 0.030 40.862 40.800 0.054 0.000 1.278 75 D HN -0.190 nan 8.370 nan 0.000 0.553 76 M N 0.014 119.634 119.600 0.033 0.000 2.086 76 M HA -0.002 4.478 4.480 -0.001 0.000 0.261 76 M C -0.848 175.441 176.300 -0.020 0.000 1.067 76 M CA 1.711 57.022 55.300 0.017 0.000 1.116 76 M CB -0.951 31.652 32.600 0.005 0.000 1.348 76 M HN 0.099 nan 8.290 nan 0.000 0.407 77 P HA -0.132 nan 4.420 nan 0.000 0.216 77 P C 0.591 177.871 177.300 -0.034 0.000 1.153 77 P CA 1.481 64.557 63.100 -0.039 0.000 0.858 77 P CB -0.164 31.515 31.700 -0.036 0.000 0.789 78 N N -1.181 117.500 118.700 -0.032 0.000 2.250 78 N HA -0.040 4.699 4.740 -0.001 0.000 0.181 78 N C 1.713 177.184 175.510 -0.065 0.000 1.017 78 N CA 1.106 54.132 53.050 -0.041 0.000 0.866 78 N CB -0.660 37.804 38.487 -0.038 0.000 0.985 78 N HN -0.013 nan 8.380 nan 0.000 0.429 79 A N 0.250 123.022 122.820 -0.080 0.000 1.933 79 A HA -0.007 4.312 4.320 -0.001 0.000 0.218 79 A C 1.548 179.095 177.584 -0.062 0.000 1.175 79 A CA 1.002 52.961 52.037 -0.130 0.000 0.628 79 A CB -0.359 18.572 19.000 -0.115 0.000 0.814 79 A HN 0.244 nan 8.150 nan 0.000 0.444 80 L N 0.587 121.790 121.223 -0.033 0.000 2.741 80 L HA 0.049 4.388 4.340 -0.001 0.000 0.237 80 L C 2.256 179.123 176.870 -0.005 0.000 1.178 80 L CA 0.607 55.440 54.840 -0.013 0.000 0.973 80 L CB -0.115 41.928 42.059 -0.026 0.000 1.255 80 L HN 0.560 nan 8.230 nan 0.000 0.498 81 S N 0.748 116.441 115.700 -0.012 0.000 2.370 81 S HA -0.233 4.236 4.470 -0.001 0.000 0.226 81 S C 2.182 176.793 174.600 0.019 0.000 1.033 81 S CA 1.103 59.301 58.200 -0.003 0.000 1.011 81 S CB -0.178 63.018 63.200 -0.007 0.000 0.852 81 S HN 0.389 nan 8.310 nan 0.000 0.457 82 A N 1.274 124.109 122.820 0.025 0.000 1.972 82 A HA 0.095 4.414 4.320 -0.001 0.000 0.219 82 A C 2.225 179.850 177.584 0.069 0.000 1.169 82 A CA 1.483 53.546 52.037 0.042 0.000 0.635 82 A CB -0.743 18.280 19.000 0.037 0.000 0.810 82 A HN 0.493 nan 8.150 nan 0.000 0.446 83 L N 0.390 121.665 121.223 0.085 0.000 2.131 83 L HA -0.068 4.271 4.340 -0.001 0.000 0.206 83 L C 2.914 179.910 176.870 0.210 0.000 1.087 83 L CA 2.224 57.163 54.840 0.167 0.000 0.767 83 L CB -0.632 41.516 42.059 0.148 0.000 0.917 83 L HN 0.573 nan 8.230 nan 0.000 0.441 84 S N -1.731 114.022 115.700 0.088 0.000 2.383 84 S HA -0.162 4.308 4.470 -0.001 0.000 0.227 84 S C 1.721 176.336 174.600 0.024 0.000 1.026 84 S CA 1.073 59.305 58.200 0.052 0.000 0.981 84 S CB -0.484 62.707 63.200 -0.014 0.000 0.818 84 S HN 0.388 nan 8.310 nan 0.000 0.472 85 D N 1.702 122.106 120.400 0.008 0.000 2.084 85 D HA -0.054 4.585 4.640 -0.001 0.000 0.194 85 D C 1.960 178.237 176.300 -0.038 0.000 0.990 85 D CA 1.202 55.182 54.000 -0.033 0.000 0.826 85 D CB -0.640 40.210 40.800 0.082 0.000 0.971 85 D HN 0.374 nan 8.370 nan 0.000 0.453 86 L N 0.534 121.777 121.223 0.033 0.000 2.042 86 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 86 L C 1.983 178.803 176.870 -0.082 0.000 1.076 86 L CA 1.968 56.802 54.840 -0.011 0.000 0.749 86 L CB -0.576 41.471 42.059 -0.020 0.000 0.893 86 L HN 0.072 nan 8.230 nan 0.000 0.432 87 H N -1.117 117.958 119.070 0.009 0.000 2.436 87 H HA 0.159 4.715 4.556 -0.000 0.000 0.294 87 H C 2.144 177.371 175.328 -0.169 0.000 1.048 87 H CA 1.174 57.251 56.048 0.048 0.000 1.353 87 H CB -0.179 29.732 29.762 0.249 0.000 1.414 87 H HN 0.485 nan 8.280 nan 0.000 0.536 88 A N 0.100 122.798 122.820 -0.203 0.000 1.929 88 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 88 A C 1.422 178.691 177.584 -0.525 0.000 1.176 88 A CA 1.544 53.182 52.037 -0.666 0.000 0.628 88 A CB -0.118 18.532 19.000 -0.583 0.000 0.816 88 A HN 0.416 nan 8.150 nan 0.000 0.444 89 H N -1.643 117.330 119.070 -0.161 0.000 2.681 89 H HA 0.215 4.771 4.556 -0.001 0.000 0.268 89 H C 1.391 176.651 175.328 -0.113 0.000 0.967 89 H CA 0.988 56.962 56.048 -0.125 0.000 1.233 89 H CB 0.380 30.097 29.762 -0.075 0.000 1.445 89 H HN 0.284 nan 8.280 nan 0.000 0.494 90 K N 0.340 120.735 120.400 -0.010 0.000 2.309 90 K HA 0.237 4.557 4.320 -0.001 0.000 0.210 90 K C 2.298 178.848 176.600 -0.084 0.000 1.114 90 K CA 0.050 56.310 56.287 -0.045 0.000 0.912 90 K CB -0.304 32.166 32.500 -0.049 0.000 1.198 90 K HN 0.081 nan 8.250 nan 0.000 0.471 91 L N 0.661 121.810 121.223 -0.123 0.000 2.072 91 L HA 0.015 4.355 4.340 -0.001 0.000 0.205 91 L C 0.132 176.975 176.870 -0.045 0.000 1.079 91 L CA 0.477 55.245 54.840 -0.119 0.000 0.752 91 L CB -0.353 41.570 42.059 -0.226 0.000 0.906 91 L HN 0.208 nan 8.230 nan 0.000 0.436 92 R N -0.559 119.898 120.500 -0.072 0.000 3.333 92 R HA -0.128 4.212 4.340 -0.001 0.000 0.256 92 R C -0.721 175.648 176.300 0.114 0.000 1.010 92 R CA 0.002 56.053 56.100 -0.082 0.000 0.680 92 R CB -2.316 27.942 30.300 -0.071 0.000 1.102 92 R HN 0.051 nan 8.270 nan 0.000 0.440 93 V N 1.000 120.993 119.914 0.133 0.000 2.572 93 V HA -0.011 4.109 4.120 -0.001 0.000 0.291 93 V C 1.259 177.482 176.094 0.216 0.000 1.039 93 V CA -0.145 62.099 62.300 -0.093 0.000 1.055 93 V CB 1.051 32.645 31.823 -0.380 0.000 0.969 93 V HN 0.296 nan 8.190 nan 0.000 0.482 94 D N 6.460 126.973 120.400 0.189 0.000 2.493 94 D HA 0.029 4.668 4.640 -0.001 0.000 0.240 94 D C -1.568 174.830 176.300 0.164 0.000 1.142 94 D CA -1.141 52.998 54.000 0.231 0.000 0.872 94 D CB 1.835 42.764 40.800 0.214 0.000 1.173 94 D HN 0.273 nan 8.370 nan 0.000 0.467 95 P HA -0.171 nan 4.420 nan 0.000 0.218 95 P C 1.491 178.879 177.300 0.147 0.000 1.146 95 P CA 0.396 63.580 63.100 0.141 0.000 0.813 95 P CB 0.194 31.823 31.700 -0.118 0.000 0.778 96 V N 0.062 120.008 119.914 0.053 0.000 2.568 96 V HA -0.231 3.889 4.120 -0.001 0.000 0.253 96 V C 1.717 177.790 176.094 -0.037 0.000 1.072 96 V CA 1.940 64.242 62.300 0.003 0.000 1.084 96 V CB -1.047 30.773 31.823 -0.005 0.000 0.676 96 V HN 0.155 nan 8.190 nan 0.000 0.469 97 N N -0.452 118.205 118.700 -0.072 0.000 2.459 97 N HA -0.081 4.658 4.740 -0.001 0.000 0.181 97 N C 1.589 176.929 175.510 -0.283 0.000 1.046 97 N CA 1.461 54.392 53.050 -0.198 0.000 0.904 97 N CB -0.233 38.092 38.487 -0.270 0.000 0.964 97 N HN 0.569 nan 8.380 nan 0.000 0.444 98 F N 1.941 121.802 119.950 -0.149 0.000 2.186 98 F HA -0.019 4.508 4.527 -0.000 0.000 0.299 98 F C 2.338 178.043 175.800 -0.157 0.000 1.090 98 F CA 0.898 58.800 58.000 -0.162 0.000 1.307 98 F CB -0.037 38.850 39.000 -0.189 0.000 1.019 98 F HN -0.096 nan 8.300 nan 0.000 0.489 99 K N 0.313 120.718 120.400 0.008 0.000 2.097 99 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 99 K C 1.977 178.508 176.600 -0.115 0.000 1.049 99 K CA 1.310 57.565 56.287 -0.054 0.000 0.933 99 K CB -0.427 32.026 32.500 -0.079 0.000 0.717 99 K HN 0.319 nan 8.250 nan 0.000 0.442 100 L N 0.401 121.489 121.223 -0.226 0.000 2.072 100 L HA -0.155 4.185 4.340 -0.001 0.000 0.205 100 L C 2.420 179.173 176.870 -0.195 0.000 1.079 100 L CA 0.448 55.058 54.840 -0.384 0.000 0.752 100 L CB -0.421 41.284 42.059 -0.590 0.000 0.906 100 L HN 0.137 nan 8.230 nan 0.000 0.436 101 L N -0.527 120.571 121.223 -0.208 0.000 2.093 101 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 101 L C 2.572 179.360 176.870 -0.138 0.000 1.085 101 L CA 1.625 56.313 54.840 -0.254 0.000 0.755 101 L CB -0.460 41.370 42.059 -0.381 0.000 0.904 101 L HN 0.066 nan 8.230 nan 0.000 0.435 102 S N -1.242 114.421 115.700 -0.062 0.000 2.370 102 S HA -0.282 4.187 4.470 -0.001 0.000 0.226 102 S C 1.948 176.577 174.600 0.048 0.000 1.033 102 S CA 1.502 59.702 58.200 -0.000 0.000 1.011 102 S CB -0.624 62.584 63.200 0.014 0.000 0.852 102 S HN 0.768 nan 8.310 nan 0.000 0.457 103 H N 0.447 119.504 119.070 -0.022 0.000 2.353 103 H HA -0.052 4.503 4.556 -0.001 0.000 0.300 103 H C 2.020 177.371 175.328 0.038 0.000 1.090 103 H CA 1.762 57.829 56.048 0.030 0.000 1.327 103 H CB -0.661 29.121 29.762 0.035 0.000 1.383 103 H HN 0.377 nan 8.280 nan 0.000 0.508 104 C N -0.090 119.151 119.300 -0.099 0.000 2.446 104 C HA 0.052 4.512 4.460 -0.001 0.000 0.279 104 C C 2.871 177.769 174.990 -0.154 0.000 1.366 104 C CA 0.420 59.341 59.018 -0.162 0.000 1.763 104 C CB -1.001 26.698 27.740 -0.067 0.000 1.929 104 C HN 0.545 nan 8.230 nan 0.000 0.509 105 L N -0.294 120.873 121.223 -0.094 0.000 2.109 105 L HA -0.101 4.239 4.340 -0.001 0.000 0.207 105 L C 2.480 179.339 176.870 -0.018 0.000 1.086 105 L CA 0.820 55.652 54.840 -0.014 0.000 0.760 105 L CB -0.501 41.598 42.059 0.067 0.000 0.910 105 L HN 0.226 nan 8.230 nan 0.000 0.437 106 L N -0.709 120.492 121.223 -0.037 0.000 2.017 106 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 106 L C 2.430 179.137 176.870 -0.272 0.000 1.073 106 L CA 1.559 56.368 54.840 -0.051 0.000 0.745 106 L CB -0.631 41.455 42.059 0.046 0.000 0.894 106 L HN -0.029 nan 8.230 nan 0.000 0.432 107 V N -1.104 118.615 119.914 -0.326 0.000 2.343 107 V HA -0.313 3.807 4.120 -0.001 0.000 0.247 107 V C 2.420 178.317 176.094 -0.328 0.000 1.051 107 V CA 2.132 64.217 62.300 -0.358 0.000 1.036 107 V CB -0.909 30.706 31.823 -0.347 0.000 0.654 107 V HN 0.501 nan 8.190 nan 0.000 0.451 108 T N 0.533 114.945 114.554 -0.238 0.000 2.708 108 T HA -0.152 4.198 4.350 -0.001 0.000 0.266 108 T C 1.891 176.442 174.700 -0.249 0.000 1.037 108 T CA 1.637 63.623 62.100 -0.191 0.000 1.146 108 T CB -0.323 68.487 68.868 -0.097 0.000 0.865 108 T HN 0.298 nan 8.240 nan 0.000 0.435 109 L N 0.783 121.867 121.223 -0.231 0.000 2.046 109 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 109 L C 3.104 179.706 176.870 -0.446 0.000 1.077 109 L CA 1.218 55.923 54.840 -0.225 0.000 0.747 109 L CB -0.791 41.256 42.059 -0.019 0.000 0.896 109 L HN 0.258 nan 8.230 nan 0.000 0.432 110 A N 0.178 122.499 122.820 -0.832 0.000 1.940 110 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 110 A C 2.450 179.713 177.584 -0.534 0.000 1.176 110 A CA 1.859 53.232 52.037 -1.107 0.000 0.631 110 A CB -0.596 17.670 19.000 -1.223 0.000 0.814 110 A HN 0.424 nan 8.150 nan 0.000 0.446 111 A N -2.390 120.153 122.820 -0.461 0.000 2.119 111 A HA -0.022 4.298 4.320 -0.001 0.000 0.216 111 A C 1.838 179.104 177.584 -0.530 0.000 1.152 111 A CA 1.184 52.953 52.037 -0.447 0.000 0.708 111 A CB -0.485 18.234 19.000 -0.469 0.000 0.805 111 A HN 0.655 nan 8.150 nan 0.000 0.460 112 H N -1.767 117.090 119.070 -0.355 0.000 2.874 112 H HA 0.342 4.898 4.556 -0.001 0.000 0.264 112 H C -0.223 174.998 175.328 -0.178 0.000 1.007 112 H CA 0.237 56.089 56.048 -0.326 0.000 1.207 112 H CB 0.553 29.922 29.762 -0.656 0.000 1.487 112 H HN 0.295 nan 8.280 nan 0.000 0.505 113 L N 2.877 124.066 121.223 -0.057 0.000 2.784 113 L HA 0.200 4.539 4.340 -0.001 0.000 0.241 113 L C -1.609 175.283 176.870 0.037 0.000 1.352 113 L CA -1.328 53.525 54.840 0.023 0.000 0.911 113 L CB 1.455 43.562 42.059 0.082 0.000 1.227 113 L HN -0.058 nan 8.230 nan 0.000 0.501 114 P HA -0.222 nan 4.420 nan 0.000 0.215 114 P C 1.489 178.829 177.300 0.066 0.000 1.157 114 P CA 1.533 64.647 63.100 0.023 0.000 0.868 114 P CB 0.429 32.126 31.700 -0.005 0.000 0.788 115 A N -0.196 122.658 122.820 0.057 0.000 1.969 115 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 115 A C 2.011 179.642 177.584 0.077 0.000 1.169 115 A CA 1.689 53.761 52.037 0.057 0.000 0.635 115 A CB -0.951 18.075 19.000 0.043 0.000 0.810 115 A HN 0.144 nan 8.150 nan 0.000 0.445 116 E N -1.751 118.512 120.200 0.105 0.000 2.340 116 E HA 0.163 4.512 4.350 -0.001 0.000 0.194 116 E C 0.162 176.853 176.600 0.152 0.000 0.996 116 E CA -0.108 56.359 56.400 0.113 0.000 0.869 116 E CB -0.031 29.740 29.700 0.119 0.000 0.835 116 E HN 0.499 nan 8.360 nan 0.000 0.493 117 F N 2.790 122.753 119.950 0.023 0.000 2.666 117 F HA 0.109 4.636 4.527 -0.001 0.000 0.362 117 F C 0.394 176.221 175.800 0.045 0.000 1.190 117 F CA -0.421 57.593 58.000 0.023 0.000 1.328 117 F CB -0.643 38.346 39.000 -0.019 0.000 1.682 117 F HN -0.187 nan 8.300 nan 0.000 0.623 118 T N 0.446 114.950 114.554 -0.083 0.000 2.788 118 T HA 0.253 4.603 4.350 -0.001 0.000 0.287 118 T C -1.522 173.082 174.700 -0.161 0.000 1.007 118 T CA -1.556 60.501 62.100 -0.072 0.000 1.005 118 T CB 1.164 70.013 68.868 -0.032 0.000 1.012 118 T HN 0.081 nan 8.240 nan 0.000 0.530 119 P HA -0.078 nan 4.420 nan 0.000 0.215 119 P C 1.681 178.918 177.300 -0.105 0.000 1.157 119 P CA 1.716 64.765 63.100 -0.085 0.000 0.874 119 P CB -0.343 31.328 31.700 -0.049 0.000 0.790 120 A N -0.895 121.879 122.820 -0.077 0.000 1.930 120 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 120 A C 2.343 179.890 177.584 -0.061 0.000 1.175 120 A CA 1.621 53.623 52.037 -0.059 0.000 0.627 120 A CB -1.607 17.371 19.000 -0.037 0.000 0.815 120 A HN 0.035 nan 8.150 nan 0.000 0.443 121 V N -0.581 119.282 119.914 -0.086 0.000 2.358 121 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 121 V C 2.353 178.380 176.094 -0.112 0.000 1.047 121 V CA 2.192 64.447 62.300 -0.076 0.000 1.035 121 V CB -1.026 30.760 31.823 -0.063 0.000 0.658 121 V HN 0.847 nan 8.190 nan 0.000 0.452 122 H N 0.314 119.097 119.070 -0.478 0.000 2.289 122 H HA -0.265 4.290 4.556 -0.001 0.000 0.294 122 H C 2.269 177.506 175.328 -0.152 0.000 1.095 122 H CA 1.744 57.472 56.048 -0.534 0.000 1.256 122 H CB 0.040 29.379 29.762 -0.706 0.000 1.359 122 H HN 0.423 nan 8.280 nan 0.000 0.487 123 A N -0.019 122.786 122.820 -0.026 0.000 1.883 123 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 123 A C 2.614 180.223 177.584 0.041 0.000 1.186 123 A CA 1.998 54.017 52.037 -0.030 0.000 0.624 123 A CB -0.858 18.107 19.000 -0.060 0.000 0.822 123 A HN 0.510 nan 8.150 nan 0.000 0.444 124 S N -0.354 115.369 115.700 0.038 0.000 2.368 124 S HA -0.049 4.420 4.470 -0.001 0.000 0.224 124 S C 1.837 176.512 174.600 0.125 0.000 1.029 124 S CA 1.318 59.555 58.200 0.061 0.000 0.988 124 S CB -0.419 62.799 63.200 0.030 0.000 0.838 124 S HN 0.489 nan 8.310 nan 0.000 0.462 125 L N 1.087 122.401 121.223 0.152 0.000 2.046 125 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 125 L C 2.381 179.408 176.870 0.263 0.000 1.077 125 L CA 1.428 56.415 54.840 0.245 0.000 0.747 125 L CB -0.541 41.683 42.059 0.275 0.000 0.896 125 L HN 0.254 nan 8.230 nan 0.000 0.432 126 D N 0.153 120.688 120.400 0.225 0.000 2.104 126 D HA -0.207 4.433 4.640 -0.001 0.000 0.194 126 D C 2.165 178.533 176.300 0.112 0.000 0.994 126 D CA 1.448 55.557 54.000 0.180 0.000 0.830 126 D CB 0.150 41.060 40.800 0.183 0.000 0.959 126 D HN 0.111 nan 8.370 nan 0.000 0.452 127 K N -0.839 119.625 120.400 0.106 0.000 2.057 127 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 127 K C 2.108 178.758 176.600 0.084 0.000 1.049 127 K CA 1.024 57.354 56.287 0.072 0.000 0.931 127 K CB -0.384 32.157 32.500 0.069 0.000 0.714 127 K HN 0.200 nan 8.250 nan 0.000 0.440 128 F N 1.995 121.938 119.950 -0.011 0.000 2.095 128 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 128 F C 1.724 177.494 175.800 -0.050 0.000 1.104 128 F CA 1.415 59.392 58.000 -0.038 0.000 1.232 128 F CB -0.346 38.627 39.000 -0.045 0.000 0.987 128 F HN -0.116 nan 8.300 nan 0.000 0.475 129 L N -0.014 121.095 121.223 -0.189 0.000 2.141 129 L HA -0.145 4.195 4.340 -0.001 0.000 0.209 129 L C 2.792 179.515 176.870 -0.245 0.000 1.094 129 L CA 1.017 55.666 54.840 -0.317 0.000 0.763 129 L CB -1.205 40.808 42.059 -0.077 0.000 0.908 129 L HN 0.278 nan 8.230 nan 0.000 0.437 130 A N -0.636 122.099 122.820 -0.141 0.000 1.933 130 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 130 A C 2.520 179.988 177.584 -0.193 0.000 1.175 130 A CA 2.035 53.990 52.037 -0.138 0.000 0.628 130 A CB -0.507 18.443 19.000 -0.083 0.000 0.814 130 A HN 0.361 nan 8.150 nan 0.000 0.444 131 S N -0.490 115.089 115.700 -0.201 0.000 2.368 131 S HA -0.115 4.354 4.470 -0.001 0.000 0.224 131 S C 1.906 176.341 174.600 -0.275 0.000 1.029 131 S CA 1.341 59.421 58.200 -0.200 0.000 0.988 131 S CB -0.435 62.689 63.200 -0.126 0.000 0.838 131 S HN 0.346 nan 8.310 nan 0.000 0.462 132 V N 1.784 121.454 119.914 -0.407 0.000 2.287 132 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 132 V C 2.421 178.297 176.094 -0.363 0.000 1.053 132 V CA 1.980 64.035 62.300 -0.407 0.000 1.027 132 V CB -0.922 30.565 31.823 -0.559 0.000 0.646 132 V HN 0.430 nan 8.190 nan 0.000 0.447 133 S N -0.537 114.945 115.700 -0.363 0.000 2.368 133 S HA -0.206 4.264 4.470 -0.001 0.000 0.225 133 S C 2.074 176.339 174.600 -0.559 0.000 1.030 133 S CA 1.901 59.807 58.200 -0.491 0.000 0.999 133 S CB -0.442 62.574 63.200 -0.307 0.000 0.844 133 S HN 0.681 nan 8.310 nan 0.000 0.459 134 T N 2.186 116.513 114.554 -0.378 0.000 2.684 134 T HA -0.075 4.274 4.350 -0.001 0.000 0.267 134 T C 1.948 176.459 174.700 -0.315 0.000 1.036 134 T CA 1.341 63.245 62.100 -0.326 0.000 1.148 134 T CB -0.444 68.284 68.868 -0.234 0.000 0.863 134 T HN 0.188 nan 8.240 nan 0.000 0.436 135 V N 1.458 121.206 119.914 -0.277 0.000 2.343 135 V HA -0.092 4.028 4.120 -0.001 0.000 0.247 135 V C 2.471 178.418 176.094 -0.245 0.000 1.051 135 V CA 1.406 63.575 62.300 -0.217 0.000 1.036 135 V CB -0.621 31.098 31.823 -0.174 0.000 0.654 135 V HN 0.450 nan 8.190 nan 0.000 0.451 136 L N 0.617 121.627 121.223 -0.356 0.000 2.275 136 L HA -0.105 4.235 4.340 -0.001 0.000 0.215 136 L C 2.228 178.860 176.870 -0.396 0.000 1.119 136 L CA 1.896 56.507 54.840 -0.382 0.000 0.790 136 L CB -0.642 41.078 42.059 -0.564 0.000 0.919 136 L HN 0.607 nan 8.230 nan 0.000 0.443 137 T N -5.512 108.698 114.554 -0.573 0.000 3.092 137 T HA 0.044 4.394 4.350 -0.001 0.000 0.258 137 T C 1.660 176.158 174.700 -0.336 0.000 1.031 137 T CA 0.364 62.050 62.100 -0.691 0.000 0.925 137 T CB 0.168 68.406 68.868 -1.050 0.000 1.036 137 T HN 0.283 nan 8.240 nan 0.000 0.544 138 S N 1.946 117.528 115.700 -0.197 0.000 2.447 138 S HA 0.020 4.489 4.470 -0.001 0.000 0.233 138 S C 1.472 176.055 174.600 -0.028 0.000 1.006 138 S CA 0.288 58.417 58.200 -0.118 0.000 0.957 138 S CB -0.425 62.709 63.200 -0.110 0.000 0.773 138 S HN 0.569 nan 8.310 nan 0.000 0.507 139 K N -0.351 120.067 120.400 0.032 0.000 2.440 139 K HA 0.300 4.620 4.320 -0.001 0.000 0.206 139 K C 0.284 176.925 176.600 0.067 0.000 1.025 139 K CA -0.267 56.033 56.287 0.022 0.000 1.135 139 K CB 0.016 32.483 32.500 -0.054 0.000 0.856 139 K HN 0.204 nan 8.250 nan 0.000 0.502 140 Y N 1.425 121.662 120.300 -0.105 0.000 2.274 140 Y HA -0.078 4.472 4.550 -0.000 0.000 0.290 140 Y C 0.946 176.832 175.900 -0.023 0.000 1.145 140 Y CA 1.009 59.067 58.100 -0.070 0.000 1.203 140 Y CB 0.166 38.595 38.460 -0.052 0.000 0.984 140 Y HN -0.031 nan 8.280 nan 0.000 0.533 146 L N 4.629 125.868 121.223 0.027 0.000 2.264 146 L HA 0.676 5.016 4.340 -0.001 0.000 0.289 146 L C 1.132 178.016 176.870 0.024 0.000 1.044 146 L CA -0.625 54.238 54.840 0.038 0.000 0.807 146 L CB 1.720 43.819 42.059 0.066 0.000 1.192 146 L HN 0.973 nan 8.230 nan 0.000 0.425 147 S N 2.955 118.667 115.700 0.020 0.000 2.580 147 S HA 0.205 4.674 4.470 -0.001 0.000 0.266 147 S C -1.788 172.818 174.600 0.008 0.000 1.354 147 S CA -0.909 57.298 58.200 0.013 0.000 1.008 147 S CB 0.630 63.837 63.200 0.011 0.000 0.898 147 S HN 0.431 nan 8.310 nan 0.000 0.555 148 P HA -0.009 nan 4.420 nan 0.000 0.218 148 P C 1.481 178.780 177.300 -0.002 0.000 1.148 148 P CA 1.749 64.849 63.100 -0.000 0.000 0.822 148 P CB -0.272 31.427 31.700 -0.001 0.000 0.784 149 A N -0.073 122.747 122.820 -0.001 0.000 1.898 149 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 149 A C 2.005 179.588 177.584 -0.003 0.000 1.181 149 A CA 1.839 53.875 52.037 -0.002 0.000 0.620 149 A CB -1.304 17.695 19.000 -0.002 0.000 0.819 149 A HN 0.078 nan 8.150 nan 0.000 0.442 150 D N 0.001 120.403 120.400 0.002 0.000 2.117 150 D HA -0.131 4.509 4.640 -0.001 0.000 0.197 150 D C 1.910 178.201 176.300 -0.014 0.000 0.987 150 D CA 1.377 55.380 54.000 0.005 0.000 0.829 150 D CB -0.268 40.546 40.800 0.024 0.000 0.961 150 D HN 0.484 nan 8.370 nan 0.000 0.460 151 K N 0.107 120.498 120.400 -0.015 0.000 2.032 151 K HA -0.086 4.234 4.320 -0.001 0.000 0.209 151 K C 2.210 178.783 176.600 -0.046 0.000 1.048 151 K CA 1.304 57.568 56.287 -0.039 0.000 0.927 151 K CB -0.236 32.251 32.500 -0.021 0.000 0.712 151 K HN 0.062 nan 8.250 nan 0.000 0.441 152 T N 1.525 116.065 114.554 -0.024 0.000 2.746 152 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 152 T C 1.586 176.279 174.700 -0.012 0.000 1.039 152 T CA 1.331 63.422 62.100 -0.015 0.000 1.142 152 T CB -0.250 68.614 68.868 -0.007 0.000 0.866 152 T HN 0.198 nan 8.240 nan 0.000 0.444 153 N N 0.880 119.573 118.700 -0.011 0.000 2.120 153 N HA -0.051 4.689 4.740 -0.001 0.000 0.188 153 N C 1.969 177.479 175.510 -0.001 0.000 1.024 153 N CA 0.721 53.771 53.050 0.000 0.000 0.852 153 N CB -0.685 37.802 38.487 0.001 0.000 1.003 153 N HN 0.210 nan 8.380 nan 0.000 0.424 154 V N 1.651 121.533 119.914 -0.054 0.000 2.358 154 V HA -0.176 3.944 4.120 -0.001 0.000 0.246 154 V C 2.160 178.212 176.094 -0.070 0.000 1.047 154 V CA 1.453 63.675 62.300 -0.130 0.000 1.035 154 V CB -0.318 31.270 31.823 -0.393 0.000 0.658 154 V HN 0.303 nan 8.190 nan 0.000 0.452 155 K N 0.244 120.610 120.400 -0.057 0.000 2.057 155 K HA -0.083 4.237 4.320 -0.001 0.000 0.206 155 K C 2.344 178.984 176.600 0.066 0.000 1.050 155 K CA 1.365 57.658 56.287 0.011 0.000 0.935 155 K CB -0.412 32.083 32.500 -0.008 0.000 0.715 155 K HN 0.458 nan 8.250 nan 0.000 0.439 156 A N 1.753 124.601 122.820 0.045 0.000 1.865 156 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 156 A C 2.411 180.046 177.584 0.086 0.000 1.191 156 A CA 2.097 54.167 52.037 0.055 0.000 0.623 156 A CB -0.800 18.223 19.000 0.039 0.000 0.826 156 A HN 0.343 nan 8.150 nan 0.000 0.444 157 A N -2.013 120.876 122.820 0.116 0.000 1.898 157 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 157 A C 2.151 179.855 177.584 0.200 0.000 1.181 157 A CA 1.237 53.370 52.037 0.160 0.000 0.620 157 A CB -0.801 18.324 19.000 0.209 0.000 0.819 157 A HN 0.825 nan 8.150 nan 0.000 0.442 158 W N 0.658 121.962 121.300 0.008 0.000 2.418 158 W HA -0.086 4.573 4.660 -0.001 0.000 0.292 158 W C 2.114 178.644 176.519 0.018 0.000 1.213 158 W CA 1.118 58.472 57.345 0.015 0.000 1.283 158 W CB -0.243 29.197 29.460 -0.033 0.000 1.119 158 W HN 0.422 nan 8.180 nan 0.000 0.542 159 G N 0.660 109.542 108.800 0.137 0.000 2.442 159 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.219 159 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.219 159 G C 1.611 176.497 174.900 -0.023 0.000 1.141 159 G CA 0.766 45.892 45.100 0.043 0.000 0.763 159 G HN 0.028 nan 8.290 nan 0.000 0.554 160 K N 0.250 120.644 120.400 -0.010 0.000 2.296 160 K HA 0.112 4.432 4.320 -0.001 0.000 0.200 160 K C 2.564 179.120 176.600 -0.073 0.000 1.048 160 K CA 0.263 56.538 56.287 -0.019 0.000 0.966 160 K CB -0.124 32.388 32.500 0.021 0.000 0.754 160 K HN 0.282 nan 8.250 nan 0.000 0.466 161 V N 0.250 120.054 119.914 -0.183 0.000 2.270 161 V HA -0.141 3.979 4.120 -0.001 0.000 0.245 161 V C 1.781 177.679 176.094 -0.326 0.000 1.043 161 V CA 1.622 63.720 62.300 -0.337 0.000 1.014 161 V CB -0.998 30.377 31.823 -0.746 0.000 0.645 161 V HN 0.612 nan 8.190 nan 0.000 0.447 162 G N 0.276 108.877 108.800 -0.333 0.000 2.622 162 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.307 162 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.307 162 G C 1.140 175.897 174.900 -0.239 0.000 1.226 162 G CA 0.772 45.750 45.100 -0.203 0.000 0.997 162 G HN 1.168 nan 8.290 nan 0.000 0.551 163 A N -1.023 121.671 122.820 -0.211 0.000 2.172 163 A HA 0.089 4.409 4.320 -0.001 0.000 0.216 163 A C 1.758 179.069 177.584 -0.455 0.000 1.154 163 A CA 1.969 53.828 52.037 -0.297 0.000 0.701 163 A CB -0.558 18.258 19.000 -0.306 0.000 0.789 163 A HN 0.739 nan 8.150 nan 0.000 0.465 164 H N -0.754 118.041 119.070 -0.459 0.000 2.547 164 H HA 0.211 4.766 4.556 -0.001 0.000 0.266 164 H C 2.279 177.090 175.328 -0.861 0.000 0.988 164 H CA 0.553 56.170 56.048 -0.719 0.000 1.147 164 H CB -0.071 29.038 29.762 -1.089 0.000 1.365 164 H HN 0.577 nan 8.280 nan 0.000 0.589 165 A N 1.281 123.791 122.820 -0.517 0.000 1.884 165 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 165 A C 2.787 180.275 177.584 -0.160 0.000 1.197 165 A CA 1.851 53.649 52.037 -0.399 0.000 0.637 165 A CB -1.237 17.619 19.000 -0.240 0.000 0.827 165 A HN 0.471 nan 8.150 nan 0.000 0.450 166 G N -0.728 108.005 108.800 -0.111 0.000 2.446 166 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.217 166 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.217 166 G C 1.505 176.404 174.900 -0.002 0.000 1.168 166 G CA 1.183 46.269 45.100 -0.023 0.000 0.771 166 G HN 0.709 nan 8.290 nan 0.000 0.551 167 E N -0.652 119.512 120.200 -0.060 0.000 2.118 167 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 167 E C 2.123 178.831 176.600 0.181 0.000 0.992 167 E CA 0.944 57.362 56.400 0.030 0.000 0.804 167 E CB -0.212 29.492 29.700 0.007 0.000 0.741 167 E HN 0.505 nan 8.360 nan 0.000 0.458 168 Y N 0.050 120.307 120.300 -0.072 0.000 2.263 168 Y HA 0.067 4.617 4.550 -0.000 0.000 0.292 168 Y C 2.536 178.460 175.900 0.040 0.000 1.130 168 Y CA 0.905 58.958 58.100 -0.078 0.000 1.179 168 Y CB -1.198 37.166 38.460 -0.161 0.000 0.998 168 Y HN 0.158 nan 8.280 nan 0.000 0.532 169 G N -0.129 108.824 108.800 0.255 0.000 2.418 169 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 169 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 169 G C 1.985 177.068 174.900 0.306 0.000 1.158 169 G CA 1.255 46.528 45.100 0.288 0.000 0.771 169 G HN 0.435 nan 8.290 nan 0.000 0.545 170 A N 0.738 123.683 122.820 0.208 0.000 1.883 170 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 170 A C 2.168 179.854 177.584 0.170 0.000 1.186 170 A CA 2.094 54.231 52.037 0.167 0.000 0.624 170 A CB -0.536 18.512 19.000 0.081 0.000 0.822 170 A HN 0.488 nan 8.150 nan 0.000 0.444 171 E N -0.226 120.065 120.200 0.150 0.000 2.110 171 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 171 E C 2.109 178.751 176.600 0.070 0.000 0.988 171 E CA 0.989 57.460 56.400 0.119 0.000 0.804 171 E CB -0.250 29.525 29.700 0.125 0.000 0.745 171 E HN 0.548 nan 8.360 nan 0.000 0.458 172 A N 0.320 123.181 122.820 0.068 0.000 1.902 172 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 172 A C 1.892 179.375 177.584 -0.168 0.000 1.181 172 A CA 1.197 53.205 52.037 -0.048 0.000 0.623 172 A CB -0.869 18.102 19.000 -0.049 0.000 0.818 172 A HN 0.348 nan 8.150 nan 0.000 0.443 173 F N -0.136 119.711 119.950 -0.173 0.000 2.102 173 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 173 F C 2.379 177.882 175.800 -0.495 0.000 1.105 173 F CA 1.849 59.571 58.000 -0.463 0.000 1.239 173 F CB -0.323 38.419 39.000 -0.432 0.000 0.991 173 F HN 0.405 nan 8.300 nan 0.000 0.474 174 E N 0.338 120.563 120.200 0.042 0.000 2.085 174 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 174 E C 2.352 178.991 176.600 0.066 0.000 0.994 174 E CA 1.430 57.915 56.400 0.142 0.000 0.801 174 E CB -0.041 29.764 29.700 0.175 0.000 0.743 174 E HN 0.322 nan 8.360 nan 0.000 0.453 175 R N -0.148 120.349 120.500 -0.005 0.000 2.081 175 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 175 R C 2.557 178.834 176.300 -0.038 0.000 1.131 175 R CA 1.738 57.820 56.100 -0.030 0.000 0.960 175 R CB -0.326 29.938 30.300 -0.060 0.000 0.856 175 R HN 0.350 nan 8.270 nan 0.000 0.436 176 M N -0.094 119.445 119.600 -0.102 0.000 2.086 176 M HA -0.167 4.313 4.480 -0.001 0.000 0.261 176 M C 1.415 177.775 176.300 0.100 0.000 1.067 176 M CA 1.742 57.030 55.300 -0.019 0.000 1.116 176 M CB -0.011 32.421 32.600 -0.280 0.000 1.348 176 M HN 0.031 nan 8.290 nan 0.000 0.407 177 F N 0.533 120.555 119.950 0.120 0.000 2.171 177 F HA -0.163 4.364 4.527 -0.001 0.000 0.300 177 F C 2.070 177.912 175.800 0.069 0.000 1.090 177 F CA 1.159 59.228 58.000 0.115 0.000 1.293 177 F CB -1.092 37.966 39.000 0.096 0.000 1.013 177 F HN 0.149 nan 8.300 nan 0.000 0.486 178 L N -1.521 119.818 121.223 0.195 0.000 2.095 178 L HA -0.137 4.203 4.340 -0.001 0.000 0.204 178 L C 2.422 179.272 176.870 -0.033 0.000 1.080 178 L CA 1.110 55.996 54.840 0.078 0.000 0.759 178 L CB -0.778 41.305 42.059 0.040 0.000 0.914 178 L HN -0.012 nan 8.230 nan 0.000 0.439 179 S N -0.784 114.818 115.700 -0.163 0.000 2.406 179 S HA 0.029 4.499 4.470 -0.001 0.000 0.228 179 S C 0.259 174.458 174.600 -0.668 0.000 1.020 179 S CA 0.890 58.777 58.200 -0.522 0.000 0.965 179 S CB 0.053 62.733 63.200 -0.868 0.000 0.798 179 S HN 0.194 nan 8.310 nan 0.000 0.488 180 F N 0.318 120.328 119.950 0.099 0.000 2.769 180 F HA 0.399 4.925 4.527 -0.001 0.000 0.358 180 F C -2.397 173.494 175.800 0.151 0.000 1.285 180 F CA -2.434 55.629 58.000 0.105 0.000 1.199 180 F CB 0.996 40.049 39.000 0.088 0.000 1.558 180 F HN -0.071 nan 8.300 nan 0.000 0.583 181 P HA -0.174 nan 4.420 nan 0.000 0.218 181 P C 1.826 179.258 177.300 0.220 0.000 1.146 181 P CA 1.778 65.003 63.100 0.208 0.000 0.813 181 P CB -0.060 31.716 31.700 0.127 0.000 0.778 182 T N -3.603 111.083 114.554 0.220 0.000 2.881 182 T HA -0.177 4.173 4.350 -0.001 0.000 0.270 182 T C 1.699 176.549 174.700 0.250 0.000 1.068 182 T CA 1.948 64.159 62.100 0.184 0.000 1.131 182 T CB -1.855 67.108 68.868 0.157 0.000 0.871 182 T HN 0.242 nan 8.240 nan 0.000 0.479 183 T N 0.078 114.852 114.554 0.368 0.000 3.007 183 T HA 0.034 4.383 4.350 -0.001 0.000 0.270 183 T C 1.735 176.819 174.700 0.640 0.000 1.107 183 T CA 0.656 63.075 62.100 0.531 0.000 1.118 183 T CB -0.506 68.660 68.868 0.496 0.000 0.889 183 T HN 0.470 nan 8.240 nan 0.000 0.506 184 K N 1.358 122.010 120.400 0.421 0.000 2.442 184 K HA -0.040 4.280 4.320 -0.001 0.000 0.198 184 K C 2.490 179.183 176.600 0.154 0.000 1.042 184 K CA 1.429 57.837 56.287 0.202 0.000 0.958 184 K CB -0.401 32.109 32.500 0.016 0.000 0.766 184 K HN 0.689 nan 8.250 nan 0.000 0.474 185 T N -1.851 112.747 114.554 0.074 0.000 3.007 185 T HA -0.143 4.207 4.350 -0.001 0.000 0.270 185 T C 1.414 175.966 174.700 -0.246 0.000 1.107 185 T CA 0.844 62.862 62.100 -0.137 0.000 1.118 185 T CB -0.289 68.403 68.868 -0.294 0.000 0.889 185 T HN 0.193 nan 8.240 nan 0.000 0.506 186 Y N 0.001 120.320 120.300 0.031 0.000 2.466 186 Y HA 0.428 4.977 4.550 -0.001 0.000 0.272 186 Y C 0.372 175.965 175.900 -0.512 0.000 1.169 186 Y CA -0.893 57.068 58.100 -0.233 0.000 1.285 186 Y CB 0.067 38.338 38.460 -0.315 0.000 1.078 186 Y HN 0.239 nan 8.280 nan 0.000 0.523 187 F N 0.367 120.334 119.950 0.028 0.000 2.679 187 F HA 0.341 4.868 4.527 -0.001 0.000 0.354 187 F C -1.826 173.940 175.800 -0.056 0.000 1.423 187 F CA -2.098 55.793 58.000 -0.182 0.000 1.141 187 F CB 0.663 39.357 39.000 -0.509 0.000 1.168 187 F HN -0.117 nan 8.300 nan 0.000 0.530 188 P HA -0.166 nan 4.420 nan 0.000 0.225 188 P C 1.049 178.485 177.300 0.227 0.000 1.156 188 P CA 1.448 64.641 63.100 0.156 0.000 0.787 188 P CB -0.123 31.626 31.700 0.082 0.000 0.802 189 H N -2.798 116.330 119.070 0.095 0.000 2.533 189 H HA 0.237 4.793 4.556 -0.001 0.000 0.271 189 H C -0.245 175.303 175.328 0.368 0.000 1.000 189 H CA -0.738 55.415 56.048 0.176 0.000 1.149 189 H CB -0.833 29.020 29.762 0.152 0.000 1.375 189 H HN -0.004 nan 8.280 nan 0.000 0.582 190 F N 1.668 121.489 119.950 -0.215 0.000 2.492 190 F HA 0.238 4.765 4.527 -0.001 0.000 0.327 190 F C 0.452 176.179 175.800 -0.121 0.000 1.079 190 F CA -1.962 55.911 58.000 -0.211 0.000 0.967 190 F CB 1.530 40.389 39.000 -0.234 0.000 1.169 190 F HN -0.021 nan 8.300 nan 0.000 0.472 191 D N 3.428 123.819 120.400 -0.015 0.000 2.346 191 D HA 0.114 4.753 4.640 -0.001 0.000 0.260 191 D C 0.552 176.830 176.300 -0.036 0.000 1.252 191 D CA 0.361 54.340 54.000 -0.036 0.000 0.895 191 D CB 0.632 41.388 40.800 -0.072 0.000 1.097 191 D HN 0.512 nan 8.370 nan 0.000 0.489 192 L N 2.765 123.970 121.223 -0.030 0.000 2.628 192 L HA 0.038 4.377 4.340 -0.001 0.000 0.229 192 L C 1.159 178.037 176.870 0.012 0.000 1.137 192 L CA -0.193 54.615 54.840 -0.054 0.000 0.909 192 L CB -0.157 41.790 42.059 -0.186 0.000 1.137 192 L HN 0.309 nan 8.230 nan 0.000 0.470 193 S N -1.244 114.465 115.700 0.014 0.000 2.576 193 S HA -0.052 4.418 4.470 -0.001 0.000 0.272 193 S C 0.313 174.959 174.600 0.076 0.000 1.352 193 S CA -0.441 57.790 58.200 0.051 0.000 1.021 193 S CB 0.397 63.617 63.200 0.035 0.000 0.887 193 S HN 0.293 nan 8.310 nan 0.000 0.542 194 H N 1.117 120.206 119.070 0.031 0.000 3.034 194 H HA 0.222 4.777 4.556 -0.001 0.000 0.324 194 H C 1.576 176.917 175.328 0.022 0.000 1.015 194 H CA 1.693 57.764 56.048 0.037 0.000 1.429 194 H CB -0.070 29.711 29.762 0.032 0.000 1.429 194 H HN 1.212 nan 8.280 nan 0.000 0.585 195 G N 3.423 111.878 108.800 -0.574 0.000 2.195 195 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.246 195 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.246 195 G C 0.470 175.263 174.900 -0.178 0.000 0.984 195 G CA 0.464 45.337 45.100 -0.378 0.000 0.633 195 G HN 0.839 nan 8.290 nan 0.000 0.525 196 S N 0.732 116.353 115.700 -0.131 0.000 2.544 196 S HA 0.492 4.962 4.470 -0.001 0.000 0.290 196 S C 1.871 176.386 174.600 -0.141 0.000 1.276 196 S CA 0.772 58.901 58.200 -0.119 0.000 1.075 196 S CB 0.918 64.052 63.200 -0.110 0.000 0.849 196 S HN 1.685 nan 8.310 nan 0.000 0.494 197 A N 4.639 127.372 122.820 -0.145 0.000 2.015 197 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 197 A C 2.119 179.578 177.584 -0.209 0.000 1.163 197 A CA 1.431 53.380 52.037 -0.145 0.000 0.646 197 A CB -0.483 18.445 19.000 -0.121 0.000 0.806 197 A HN 0.949 nan 8.150 nan 0.000 0.448 198 Q N -0.704 118.899 119.800 -0.329 0.000 2.119 198 Q HA -0.076 4.264 4.340 -0.001 0.000 0.201 198 Q C 2.024 177.737 176.000 -0.478 0.000 0.972 198 Q CA 1.488 56.928 55.803 -0.605 0.000 0.847 198 Q CB -0.202 27.861 28.738 -1.125 0.000 0.903 198 Q HN 0.498 nan 8.270 nan 0.000 0.433 199 V N 1.089 120.847 119.914 -0.261 0.000 2.453 199 V HA -0.216 3.903 4.120 -0.001 0.000 0.247 199 V C 1.881 177.932 176.094 -0.072 0.000 1.048 199 V CA 1.572 63.834 62.300 -0.063 0.000 1.049 199 V CB -0.310 31.545 31.823 0.052 0.000 0.672 199 V HN 0.272 nan 8.190 nan 0.000 0.457 200 K N 0.404 120.753 120.400 -0.086 0.000 2.097 200 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 200 K C 2.225 178.794 176.600 -0.052 0.000 1.049 200 K CA 1.430 57.684 56.287 -0.056 0.000 0.933 200 K CB -0.540 31.921 32.500 -0.065 0.000 0.717 200 K HN 0.547 nan 8.250 nan 0.000 0.442 201 G N 1.011 109.763 108.800 -0.080 0.000 2.403 201 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.216 201 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.216 201 G C 1.493 176.383 174.900 -0.016 0.000 1.154 201 G CA 0.584 45.656 45.100 -0.047 0.000 0.784 201 G HN 0.213 nan 8.290 nan 0.000 0.538 202 Q N 0.828 120.608 119.800 -0.034 0.000 2.050 202 Q HA 0.047 4.387 4.340 -0.001 0.000 0.202 202 Q C 2.548 178.462 176.000 -0.143 0.000 0.980 202 Q CA 2.235 57.989 55.803 -0.080 0.000 0.840 202 Q CB -1.061 27.556 28.738 -0.201 0.000 0.898 202 Q HN 0.281 nan 8.270 nan 0.000 0.424 203 G N 0.558 109.287 108.800 -0.119 0.000 2.476 203 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.218 203 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.218 203 G C 1.463 176.434 174.900 0.119 0.000 1.164 203 G CA 1.180 46.326 45.100 0.077 0.000 0.768 203 G HN 0.465 nan 8.290 nan 0.000 0.560 204 K N 0.490 120.929 120.400 0.065 0.000 2.057 204 K HA -0.025 4.294 4.320 -0.001 0.000 0.206 204 K C 2.485 179.144 176.600 0.098 0.000 1.050 204 K CA 1.311 57.640 56.287 0.071 0.000 0.935 204 K CB -0.162 32.356 32.500 0.030 0.000 0.715 204 K HN 0.203 nan 8.250 nan 0.000 0.439 205 K N 0.145 120.599 120.400 0.089 0.000 2.032 205 K HA -0.123 4.196 4.320 -0.001 0.000 0.209 205 K C 2.015 178.708 176.600 0.154 0.000 1.048 205 K CA 1.621 57.974 56.287 0.110 0.000 0.927 205 K CB -0.152 32.411 32.500 0.104 0.000 0.712 205 K HN 0.017 nan 8.250 nan 0.000 0.441 206 V N 1.354 121.383 119.914 0.191 0.000 2.343 206 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 206 V C 2.378 178.625 176.094 0.255 0.000 1.051 206 V CA 1.965 64.418 62.300 0.254 0.000 1.036 206 V CB -0.660 31.402 31.823 0.398 0.000 0.654 206 V HN 0.352 nan 8.190 nan 0.000 0.451 207 A N -0.024 122.959 122.820 0.272 0.000 1.902 207 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 207 A C 1.986 179.772 177.584 0.336 0.000 1.181 207 A CA 2.070 54.318 52.037 0.352 0.000 0.623 207 A CB -0.633 18.528 19.000 0.268 0.000 0.818 207 A HN 0.530 nan 8.150 nan 0.000 0.443 208 D N 0.054 120.586 120.400 0.221 0.000 2.144 208 D HA -0.042 4.598 4.640 -0.001 0.000 0.199 208 D C 2.194 178.595 176.300 0.167 0.000 0.984 208 D CA 1.487 55.597 54.000 0.183 0.000 0.834 208 D CB -0.418 40.456 40.800 0.124 0.000 0.955 208 D HN 0.432 nan 8.370 nan 0.000 0.465 209 A N 0.446 123.356 122.820 0.150 0.000 1.930 209 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 209 A C 2.350 179.986 177.584 0.087 0.000 1.175 209 A CA 0.797 52.898 52.037 0.106 0.000 0.627 209 A CB -0.677 18.385 19.000 0.104 0.000 0.815 209 A HN 0.203 nan 8.150 nan 0.000 0.443 210 L N -0.839 120.446 121.223 0.104 0.000 2.093 210 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 210 L C 2.742 179.566 176.870 -0.077 0.000 1.085 210 L CA 1.636 56.464 54.840 -0.019 0.000 0.755 210 L CB -0.810 41.174 42.059 -0.126 0.000 0.904 210 L HN 0.323 nan 8.230 nan 0.000 0.435 211 T N -0.580 114.083 114.554 0.182 0.000 2.759 211 T HA -0.199 4.151 4.350 -0.001 0.000 0.269 211 T C 1.720 176.516 174.700 0.161 0.000 1.042 211 T CA 1.718 63.988 62.100 0.284 0.000 1.140 211 T CB -0.313 68.809 68.868 0.425 0.000 0.864 211 T HN 0.272 nan 8.240 nan 0.000 0.455 212 N N 1.362 120.148 118.700 0.144 0.000 2.188 212 N HA 0.004 4.744 4.740 -0.001 0.000 0.184 212 N C 1.864 177.480 175.510 0.176 0.000 1.018 212 N CA 1.400 54.541 53.050 0.152 0.000 0.858 212 N CB -0.428 38.090 38.487 0.051 0.000 0.989 212 N HN 0.370 nan 8.380 nan 0.000 0.426 213 A N -0.125 122.759 122.820 0.108 0.000 1.929 213 A HA -0.001 4.319 4.320 -0.001 0.000 0.216 213 A C 2.403 180.102 177.584 0.192 0.000 1.176 213 A CA 1.287 53.411 52.037 0.145 0.000 0.628 213 A CB -0.732 18.335 19.000 0.111 0.000 0.816 213 A HN 0.154 nan 8.150 nan 0.000 0.444 214 V N -0.106 119.840 119.914 0.053 0.000 2.407 214 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 214 V C 2.983 179.074 176.094 -0.007 0.000 1.055 214 V CA 1.877 64.102 62.300 -0.125 0.000 1.049 214 V CB -1.051 30.579 31.823 -0.322 0.000 0.662 214 V HN 0.597 nan 8.190 nan 0.000 0.455 215 A N -1.498 121.372 122.820 0.082 0.000 2.014 215 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 215 A C 1.552 179.080 177.584 -0.094 0.000 1.163 215 A CA 1.054 53.111 52.037 0.032 0.000 0.652 215 A CB -0.428 18.633 19.000 0.102 0.000 0.808 215 A HN 0.730 nan 8.150 nan 0.000 0.449 216 H N -1.263 117.822 119.070 0.024 0.000 2.502 216 H HA 0.247 4.802 4.556 -0.001 0.000 0.268 216 H C 0.745 176.094 175.328 0.035 0.000 1.177 216 H CA -0.184 55.880 56.048 0.026 0.000 0.961 216 H CB 0.511 30.288 29.762 0.026 0.000 1.737 216 H HN 0.197 nan 8.280 nan 0.000 0.569 217 V N 0.724 120.702 119.914 0.107 0.000 3.078 217 V HA -0.189 3.931 4.120 -0.001 0.000 0.265 217 V C 0.466 176.609 176.094 0.082 0.000 1.122 217 V CA 1.991 64.357 62.300 0.109 0.000 1.141 217 V CB -0.098 31.753 31.823 0.047 0.000 0.735 217 V HN 0.510 nan 8.190 nan 0.000 0.498 218 D N -1.342 119.095 120.400 0.062 0.000 2.433 218 D HA 0.113 4.753 4.640 -0.001 0.000 0.211 218 D C 0.418 176.747 176.300 0.049 0.000 1.114 218 D CA 0.200 54.225 54.000 0.043 0.000 0.837 218 D CB 0.444 41.258 40.800 0.022 0.000 0.984 218 D HN 0.363 nan 8.370 nan 0.000 0.505 219 D N -0.239 120.208 120.400 0.078 0.000 3.007 219 D HA 0.164 4.804 4.640 -0.001 0.000 0.363 219 D C 1.121 177.465 176.300 0.072 0.000 1.474 219 D CA -0.021 54.025 54.000 0.077 0.000 0.767 219 D CB 0.148 41.012 40.800 0.107 0.000 1.227 219 D HN -0.125 nan 8.370 nan 0.000 0.471 220 M N -0.048 119.582 119.600 0.050 0.000 2.117 220 M HA 0.010 4.490 4.480 -0.001 0.000 0.262 220 M C -0.795 175.490 176.300 -0.025 0.000 1.065 220 M CA 1.530 56.838 55.300 0.015 0.000 1.114 220 M CB -1.215 31.384 32.600 -0.002 0.000 1.361 220 M HN 0.073 nan 8.290 nan 0.000 0.408 221 P HA -0.151 nan 4.420 nan 0.000 0.216 221 P C 0.917 178.200 177.300 -0.028 0.000 1.153 221 P CA 1.469 64.547 63.100 -0.037 0.000 0.858 221 P CB -0.154 31.529 31.700 -0.029 0.000 0.789 222 N N -0.743 117.948 118.700 -0.016 0.000 2.207 222 N HA -0.059 4.681 4.740 -0.001 0.000 0.182 222 N C 1.636 177.118 175.510 -0.047 0.000 1.020 222 N CA 1.208 54.248 53.050 -0.017 0.000 0.858 222 N CB -0.806 37.683 38.487 0.004 0.000 0.991 222 N HN -0.094 nan 8.380 nan 0.000 0.427 223 A N 0.199 122.971 122.820 -0.080 0.000 1.972 223 A HA -0.001 4.319 4.320 -0.001 0.000 0.219 223 A C 1.740 179.248 177.584 -0.126 0.000 1.169 223 A CA 0.920 52.841 52.037 -0.194 0.000 0.635 223 A CB -0.495 18.288 19.000 -0.361 0.000 0.810 223 A HN 0.371 nan 8.150 nan 0.000 0.446 224 L N -0.572 120.604 121.223 -0.078 0.000 2.700 224 L HA 0.100 4.440 4.340 -0.001 0.000 0.234 224 L C 2.203 179.054 176.870 -0.031 0.000 1.156 224 L CA 0.505 55.313 54.840 -0.054 0.000 0.946 224 L CB 0.016 42.035 42.059 -0.068 0.000 1.216 224 L HN 0.450 nan 8.230 nan 0.000 0.493 225 S N 0.915 116.600 115.700 -0.025 0.000 2.382 225 S HA -0.173 4.297 4.470 -0.001 0.000 0.228 225 S C 2.149 176.758 174.600 0.015 0.000 1.027 225 S CA 1.506 59.702 58.200 -0.007 0.000 0.991 225 S CB 0.183 63.381 63.200 -0.004 0.000 0.823 225 S HN 0.506 nan 8.310 nan 0.000 0.469 226 A N 1.054 123.885 122.820 0.019 0.000 1.969 226 A HA 0.164 4.483 4.320 -0.001 0.000 0.218 226 A C 2.159 179.781 177.584 0.065 0.000 1.169 226 A CA 1.062 53.122 52.037 0.038 0.000 0.635 226 A CB -0.578 18.440 19.000 0.031 0.000 0.810 226 A HN 0.578 nan 8.150 nan 0.000 0.445 227 L N -0.764 120.504 121.223 0.076 0.000 2.156 227 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 227 L C 2.741 179.720 176.870 0.181 0.000 1.095 227 L CA 1.050 55.984 54.840 0.157 0.000 0.770 227 L CB -0.327 41.811 42.059 0.132 0.000 0.914 227 L HN 0.301 nan 8.230 nan 0.000 0.439 228 S N -0.168 115.571 115.700 0.065 0.000 2.368 228 S HA -0.183 4.286 4.470 -0.001 0.000 0.225 228 S C 1.498 176.111 174.600 0.022 0.000 1.030 228 S CA 1.358 59.577 58.200 0.031 0.000 0.999 228 S CB -0.227 62.961 63.200 -0.019 0.000 0.844 228 S HN 0.427 nan 8.310 nan 0.000 0.459 229 D N 1.211 121.625 120.400 0.023 0.000 2.104 229 D HA -0.090 4.549 4.640 -0.001 0.000 0.194 229 D C 1.888 178.184 176.300 -0.006 0.000 0.994 229 D CA 0.710 54.721 54.000 0.018 0.000 0.830 229 D CB -0.464 40.400 40.800 0.106 0.000 0.959 229 D HN 0.235 nan 8.370 nan 0.000 0.452 230 L N 0.014 121.270 121.223 0.054 0.000 2.093 230 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 230 L C 1.917 178.747 176.870 -0.066 0.000 1.085 230 L CA 1.856 56.698 54.840 0.004 0.000 0.755 230 L CB -0.372 41.691 42.059 0.006 0.000 0.904 230 L HN 0.030 nan 8.230 nan 0.000 0.435 231 H N -0.998 118.065 119.070 -0.012 0.000 2.436 231 H HA 0.159 4.715 4.556 -0.001 0.000 0.294 231 H C 2.153 177.338 175.328 -0.238 0.000 1.048 231 H CA 1.161 57.224 56.048 0.026 0.000 1.353 231 H CB -0.185 29.732 29.762 0.259 0.000 1.414 231 H HN 0.472 nan 8.280 nan 0.000 0.536 232 A N 0.145 122.775 122.820 -0.317 0.000 1.897 232 A HA -0.139 4.181 4.320 -0.001 0.000 0.215 232 A C 1.408 178.588 177.584 -0.674 0.000 1.181 232 A CA 1.554 53.056 52.037 -0.890 0.000 0.620 232 A CB -0.123 18.397 19.000 -0.799 0.000 0.821 232 A HN 0.425 nan 8.150 nan 0.000 0.443 233 H N -1.976 116.979 119.070 -0.192 0.000 2.681 233 H HA 0.202 4.758 4.556 -0.001 0.000 0.268 233 H C 1.755 177.011 175.328 -0.121 0.000 0.967 233 H CA 1.339 57.303 56.048 -0.139 0.000 1.233 233 H CB 0.370 30.081 29.762 -0.085 0.000 1.445 233 H HN 0.610 nan 8.280 nan 0.000 0.494 234 K N 0.529 120.910 120.400 -0.032 0.000 2.313 234 K HA 0.168 4.487 4.320 -0.001 0.000 0.215 234 K C 1.839 178.379 176.600 -0.100 0.000 1.109 234 K CA 0.099 56.351 56.287 -0.057 0.000 0.895 234 K CB 0.208 32.675 32.500 -0.054 0.000 1.234 234 K HN -0.053 nan 8.250 nan 0.000 0.463 235 L N 0.924 122.057 121.223 -0.150 0.000 2.027 235 L HA 0.041 4.381 4.340 -0.001 0.000 0.206 235 L C 0.504 177.329 176.870 -0.074 0.000 1.074 235 L CA 0.989 55.734 54.840 -0.158 0.000 0.745 235 L CB -0.322 41.552 42.059 -0.309 0.000 0.898 235 L HN 0.308 nan 8.230 nan 0.000 0.433 236 R N -0.580 119.863 120.500 -0.094 0.000 3.332 236 R HA -0.121 4.219 4.340 -0.001 0.000 0.263 236 R C -0.753 175.620 176.300 0.122 0.000 1.053 236 R CA -0.208 55.842 56.100 -0.083 0.000 0.705 236 R CB -2.057 28.205 30.300 -0.064 0.000 1.166 236 R HN 0.086 nan 8.270 nan 0.000 0.427 237 V N 1.208 121.219 119.914 0.161 0.000 2.508 237 V HA 0.008 4.128 4.120 -0.001 0.000 0.281 237 V C 1.197 177.456 176.094 0.275 0.000 1.041 237 V CA -0.157 62.115 62.300 -0.046 0.000 1.016 237 V CB 1.199 32.851 31.823 -0.285 0.000 0.984 237 V HN 0.206 nan 8.190 nan 0.000 0.478 238 D N 6.835 127.375 120.400 0.233 0.000 2.533 238 D HA 0.007 4.647 4.640 -0.001 0.000 0.236 238 D C -1.506 174.910 176.300 0.193 0.000 1.137 238 D CA -1.027 53.125 54.000 0.252 0.000 0.867 238 D CB 1.796 42.734 40.800 0.230 0.000 1.170 238 D HN 0.276 nan 8.370 nan 0.000 0.474 239 P HA -0.181 nan 4.420 nan 0.000 0.218 239 P C 1.529 178.896 177.300 0.111 0.000 1.146 239 P CA 0.928 64.059 63.100 0.052 0.000 0.813 239 P CB 0.035 31.627 31.700 -0.179 0.000 0.778 240 V N -2.736 117.209 119.914 0.052 0.000 2.720 240 V HA -0.198 3.921 4.120 -0.001 0.000 0.256 240 V C 1.786 177.873 176.094 -0.012 0.000 1.082 240 V CA 1.861 64.166 62.300 0.008 0.000 1.101 240 V CB -1.397 30.424 31.823 -0.003 0.000 0.693 240 V HN 0.101 nan 8.190 nan 0.000 0.479 241 N N 0.215 118.908 118.700 -0.012 0.000 2.331 241 N HA -0.020 4.719 4.740 -0.001 0.000 0.180 241 N C 1.585 176.966 175.510 -0.215 0.000 1.019 241 N CA 1.644 54.614 53.050 -0.134 0.000 0.881 241 N CB -0.308 38.056 38.487 -0.204 0.000 0.972 241 N HN 0.601 nan 8.380 nan 0.000 0.435 242 F N 2.038 121.901 119.950 -0.146 0.000 2.216 242 F HA -0.052 4.474 4.527 -0.001 0.000 0.300 242 F C 2.319 178.026 175.800 -0.155 0.000 1.085 242 F CA 0.990 58.894 58.000 -0.160 0.000 1.326 242 F CB -0.053 38.834 39.000 -0.188 0.000 1.027 242 F HN -0.073 nan 8.300 nan 0.000 0.497 243 K N 0.233 120.641 120.400 0.012 0.000 2.097 243 K HA -0.113 4.207 4.320 -0.001 0.000 0.205 243 K C 1.992 178.529 176.600 -0.105 0.000 1.050 243 K CA 1.176 57.434 56.287 -0.048 0.000 0.938 243 K CB -0.429 32.026 32.500 -0.074 0.000 0.718 243 K HN 0.333 nan 8.250 nan 0.000 0.442 244 L N 0.549 121.643 121.223 -0.215 0.000 2.056 244 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 244 L C 2.448 179.225 176.870 -0.154 0.000 1.078 244 L CA 0.509 55.137 54.840 -0.354 0.000 0.749 244 L CB -0.492 41.210 42.059 -0.594 0.000 0.901 244 L HN 0.115 nan 8.230 nan 0.000 0.433 245 L N -0.566 120.541 121.223 -0.193 0.000 2.093 245 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 245 L C 2.554 179.346 176.870 -0.130 0.000 1.085 245 L CA 1.618 56.310 54.840 -0.247 0.000 0.755 245 L CB -0.426 41.402 42.059 -0.385 0.000 0.904 245 L HN 0.065 nan 8.230 nan 0.000 0.435 246 S N -1.290 114.378 115.700 -0.054 0.000 2.368 246 S HA -0.262 4.208 4.470 -0.001 0.000 0.225 246 S C 1.933 176.573 174.600 0.068 0.000 1.030 246 S CA 1.406 59.612 58.200 0.010 0.000 0.999 246 S CB -0.593 62.621 63.200 0.023 0.000 0.844 246 S HN 0.771 nan 8.310 nan 0.000 0.459 247 H N 0.481 119.549 119.070 -0.003 0.000 2.353 247 H HA -0.047 4.509 4.556 -0.001 0.000 0.300 247 H C 2.070 177.424 175.328 0.044 0.000 1.090 247 H CA 1.743 57.819 56.048 0.047 0.000 1.327 247 H CB -0.725 29.077 29.762 0.066 0.000 1.383 247 H HN 0.362 nan 8.280 nan 0.000 0.508 248 C N -0.028 119.225 119.300 -0.079 0.000 2.450 248 C HA 0.018 4.478 4.460 -0.001 0.000 0.279 248 C C 2.912 177.812 174.990 -0.151 0.000 1.335 248 C CA 0.560 59.481 59.018 -0.162 0.000 1.749 248 C CB -1.046 26.647 27.740 -0.078 0.000 1.963 248 C HN 0.551 nan 8.230 nan 0.000 0.501 249 L N 0.169 121.339 121.223 -0.088 0.000 2.046 249 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 249 L C 2.544 179.401 176.870 -0.022 0.000 1.077 249 L CA 1.356 56.190 54.840 -0.010 0.000 0.747 249 L CB -0.584 41.519 42.059 0.073 0.000 0.896 249 L HN 0.354 nan 8.230 nan 0.000 0.432 250 L N -0.924 120.282 121.223 -0.030 0.000 2.012 250 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 250 L C 2.549 179.236 176.870 -0.305 0.000 1.073 250 L CA 1.061 55.868 54.840 -0.055 0.000 0.748 250 L CB -0.583 41.512 42.059 0.060 0.000 0.891 250 L HN 0.078 nan 8.230 nan 0.000 0.431 251 V N -0.629 119.082 119.914 -0.338 0.000 2.392 251 V HA -0.297 3.823 4.120 -0.001 0.000 0.249 251 V C 2.534 178.429 176.094 -0.332 0.000 1.059 251 V CA 2.331 64.409 62.300 -0.371 0.000 1.051 251 V CB -0.815 30.790 31.823 -0.363 0.000 0.658 251 V HN 0.497 nan 8.190 nan 0.000 0.455 252 T N 0.436 114.846 114.554 -0.241 0.000 2.708 252 T HA -0.113 4.237 4.350 -0.001 0.000 0.266 252 T C 1.885 176.436 174.700 -0.248 0.000 1.037 252 T CA 1.519 63.506 62.100 -0.188 0.000 1.146 252 T CB -0.282 68.522 68.868 -0.106 0.000 0.865 252 T HN 0.307 nan 8.240 nan 0.000 0.435 253 L N 0.779 121.850 121.223 -0.253 0.000 2.046 253 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 253 L C 3.096 179.695 176.870 -0.453 0.000 1.077 253 L CA 1.239 55.931 54.840 -0.246 0.000 0.747 253 L CB -0.789 41.242 42.059 -0.047 0.000 0.896 253 L HN 0.250 nan 8.230 nan 0.000 0.432 254 A N 0.230 122.528 122.820 -0.869 0.000 1.908 254 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 254 A C 2.440 179.742 177.584 -0.470 0.000 1.181 254 A CA 1.851 53.274 52.037 -1.023 0.000 0.627 254 A CB -0.628 17.669 19.000 -1.173 0.000 0.818 254 A HN 0.415 nan 8.150 nan 0.000 0.445 255 A N -2.128 120.447 122.820 -0.408 0.000 2.167 255 A HA 0.046 4.366 4.320 -0.001 0.000 0.214 255 A C 1.712 179.018 177.584 -0.464 0.000 1.151 255 A CA 1.496 53.304 52.037 -0.382 0.000 0.735 255 A CB -0.548 18.215 19.000 -0.396 0.000 0.802 255 A HN 0.707 nan 8.150 nan 0.000 0.467 256 H N -1.804 117.068 119.070 -0.331 0.000 2.885 256 H HA 0.411 4.967 4.556 -0.001 0.000 0.260 256 H C -0.065 175.157 175.328 -0.177 0.000 0.985 256 H CA 0.202 56.065 56.048 -0.309 0.000 1.210 256 H CB 0.581 29.966 29.762 -0.627 0.000 1.466 256 H HN 0.244 nan 8.280 nan 0.000 0.493 257 L N 1.599 122.794 121.223 -0.047 0.000 2.637 257 L HA 0.257 4.597 4.340 -0.001 0.000 0.241 257 L C -2.052 174.841 176.870 0.038 0.000 1.398 257 L CA -1.301 53.550 54.840 0.019 0.000 0.895 257 L CB 1.554 43.656 42.059 0.072 0.000 1.183 257 L HN 0.040 nan 8.230 nan 0.000 0.497 258 P HA -0.139 nan 4.420 nan 0.000 0.217 258 P C 1.516 178.857 177.300 0.068 0.000 1.150 258 P CA 1.147 64.263 63.100 0.027 0.000 0.832 258 P CB 0.484 32.182 31.700 -0.004 0.000 0.787 259 A N 0.330 123.184 122.820 0.056 0.000 1.930 259 A HA -0.116 4.204 4.320 -0.001 0.000 0.215 259 A C 1.970 179.600 177.584 0.078 0.000 1.176 259 A CA 1.109 53.180 52.037 0.057 0.000 0.632 259 A CB -0.711 18.311 19.000 0.038 0.000 0.819 259 A HN 0.158 nan 8.150 nan 0.000 0.445 260 E N -0.977 119.283 120.200 0.101 0.000 2.318 260 E HA -0.017 4.333 4.350 -0.001 0.000 0.193 260 E C 0.104 176.801 176.600 0.161 0.000 0.998 260 E CA 0.051 56.518 56.400 0.113 0.000 0.859 260 E CB -0.433 29.335 29.700 0.113 0.000 0.812 260 E HN 0.508 nan 8.360 nan 0.000 0.492 261 F N 4.369 124.337 119.950 0.030 0.000 2.659 261 F HA 0.086 4.612 4.527 -0.001 0.000 0.360 261 F C 0.413 176.247 175.800 0.057 0.000 1.218 261 F CA -0.470 57.553 58.000 0.038 0.000 1.317 261 F CB -0.374 38.626 39.000 -0.000 0.000 1.697 261 F HN -0.214 nan 8.300 nan 0.000 0.637 262 T N 1.006 115.524 114.554 -0.059 0.000 2.828 262 T HA 0.258 4.607 4.350 -0.001 0.000 0.290 262 T C -1.558 173.050 174.700 -0.154 0.000 1.019 262 T CA -1.624 60.438 62.100 -0.063 0.000 1.031 262 T CB 1.250 70.102 68.868 -0.026 0.000 1.001 262 T HN 0.102 nan 8.240 nan 0.000 0.531 263 P HA -0.105 nan 4.420 nan 0.000 0.215 263 P C 1.647 178.870 177.300 -0.129 0.000 1.157 263 P CA 1.754 64.795 63.100 -0.099 0.000 0.874 263 P CB -0.320 31.346 31.700 -0.057 0.000 0.790 264 A N -1.051 121.717 122.820 -0.088 0.000 1.969 264 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 264 A C 2.332 179.873 177.584 -0.072 0.000 1.169 264 A CA 1.459 53.454 52.037 -0.071 0.000 0.635 264 A CB -1.515 17.460 19.000 -0.042 0.000 0.810 264 A HN 0.047 nan 8.150 nan 0.000 0.445 265 V N -0.611 119.249 119.914 -0.091 0.000 2.379 265 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 265 V C 2.372 178.398 176.094 -0.113 0.000 1.044 265 V CA 2.034 64.290 62.300 -0.074 0.000 1.036 265 V CB -0.937 30.856 31.823 -0.049 0.000 0.664 265 V HN 0.864 nan 8.190 nan 0.000 0.453 266 H N 0.455 119.234 119.070 -0.485 0.000 2.319 266 H HA -0.223 4.332 4.556 -0.000 0.000 0.297 266 H C 2.230 177.458 175.328 -0.166 0.000 1.097 266 H CA 1.609 57.317 56.048 -0.566 0.000 1.285 266 H CB 0.105 29.331 29.762 -0.893 0.000 1.368 266 H HN 0.417 nan 8.280 nan 0.000 0.495 267 A N 0.141 122.897 122.820 -0.107 0.000 1.933 267 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 267 A C 2.610 180.203 177.584 0.015 0.000 1.175 267 A CA 1.711 53.698 52.037 -0.083 0.000 0.628 267 A CB -0.688 18.250 19.000 -0.103 0.000 0.814 267 A HN 0.503 nan 8.150 nan 0.000 0.444 268 S N -0.248 115.466 115.700 0.022 0.000 2.368 268 S HA -0.050 4.420 4.470 -0.001 0.000 0.224 268 S C 1.821 176.493 174.600 0.120 0.000 1.029 268 S CA 1.289 59.521 58.200 0.054 0.000 0.988 268 S CB -0.403 62.813 63.200 0.027 0.000 0.838 268 S HN 0.512 nan 8.310 nan 0.000 0.462 269 L N 1.065 122.377 121.223 0.148 0.000 2.046 269 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 269 L C 2.368 179.391 176.870 0.255 0.000 1.077 269 L CA 1.495 56.481 54.840 0.242 0.000 0.747 269 L CB -0.545 41.687 42.059 0.288 0.000 0.896 269 L HN 0.268 nan 8.230 nan 0.000 0.432 270 D N 0.052 120.585 120.400 0.221 0.000 2.144 270 D HA -0.190 4.450 4.640 -0.001 0.000 0.199 270 D C 2.146 178.513 176.300 0.111 0.000 0.984 270 D CA 1.274 55.381 54.000 0.180 0.000 0.834 270 D CB 0.184 41.092 40.800 0.181 0.000 0.955 270 D HN 0.115 nan 8.370 nan 0.000 0.465 271 K N -0.949 119.514 120.400 0.105 0.000 2.148 271 K HA -0.085 4.235 4.320 -0.001 0.000 0.204 271 K C 1.908 178.558 176.600 0.084 0.000 1.050 271 K CA 0.701 57.031 56.287 0.071 0.000 0.942 271 K CB -0.223 32.316 32.500 0.066 0.000 0.724 271 K HN 0.211 nan 8.250 nan 0.000 0.446 272 F N 1.650 121.595 119.950 -0.008 0.000 2.146 272 F HA -0.089 4.437 4.527 -0.001 0.000 0.298 272 F C 1.606 177.376 175.800 -0.049 0.000 1.096 272 F CA 1.182 59.160 58.000 -0.036 0.000 1.275 272 F CB -0.155 38.820 39.000 -0.042 0.000 1.008 272 F HN -0.139 nan 8.300 nan 0.000 0.480 273 L N 0.048 121.168 121.223 -0.173 0.000 2.141 273 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 273 L C 2.800 179.529 176.870 -0.235 0.000 1.094 273 L CA 0.989 55.659 54.840 -0.284 0.000 0.763 273 L CB -1.187 40.841 42.059 -0.051 0.000 0.908 273 L HN 0.265 nan 8.230 nan 0.000 0.437 274 A N -0.285 122.451 122.820 -0.140 0.000 1.933 274 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 274 A C 2.496 179.963 177.584 -0.196 0.000 1.175 274 A CA 2.070 54.024 52.037 -0.138 0.000 0.628 274 A CB -0.490 18.460 19.000 -0.084 0.000 0.814 274 A HN 0.411 nan 8.150 nan 0.000 0.444 275 S N -0.292 115.281 115.700 -0.212 0.000 2.368 275 S HA -0.100 4.370 4.470 -0.001 0.000 0.224 275 S C 1.843 176.266 174.600 -0.294 0.000 1.029 275 S CA 1.252 59.323 58.200 -0.216 0.000 0.988 275 S CB -0.536 62.574 63.200 -0.150 0.000 0.838 275 S HN 0.326 nan 8.310 nan 0.000 0.462 276 V N 2.102 121.754 119.914 -0.437 0.000 2.332 276 V HA -0.188 3.932 4.120 -0.001 0.000 0.248 276 V C 2.490 178.375 176.094 -0.347 0.000 1.055 276 V CA 1.978 64.024 62.300 -0.424 0.000 1.038 276 V CB -0.980 30.506 31.823 -0.562 0.000 0.651 276 V HN 0.441 nan 8.190 nan 0.000 0.450 277 S N -0.465 115.036 115.700 -0.330 0.000 2.368 277 S HA -0.200 4.270 4.470 -0.001 0.000 0.225 277 S C 2.086 176.394 174.600 -0.487 0.000 1.030 277 S CA 1.904 59.863 58.200 -0.401 0.000 0.999 277 S CB -0.421 62.629 63.200 -0.249 0.000 0.844 277 S HN 0.690 nan 8.310 nan 0.000 0.459 278 T N 1.989 116.334 114.554 -0.348 0.000 2.746 278 T HA -0.059 4.291 4.350 -0.001 0.000 0.267 278 T C 1.905 176.421 174.700 -0.307 0.000 1.039 278 T CA 1.196 63.109 62.100 -0.313 0.000 1.142 278 T CB -0.375 68.356 68.868 -0.228 0.000 0.866 278 T HN 0.183 nan 8.240 nan 0.000 0.444 279 V N 1.350 121.098 119.914 -0.276 0.000 2.427 279 V HA -0.043 4.077 4.120 -0.001 0.000 0.248 279 V C 2.386 178.330 176.094 -0.250 0.000 1.051 279 V CA 1.282 63.450 62.300 -0.220 0.000 1.048 279 V CB -0.549 31.167 31.823 -0.179 0.000 0.666 279 V HN 0.457 nan 8.190 nan 0.000 0.456 280 L N 0.548 121.553 121.223 -0.362 0.000 2.291 280 L HA -0.077 4.263 4.340 -0.001 0.000 0.214 280 L C 2.247 178.860 176.870 -0.428 0.000 1.120 280 L CA 1.782 56.383 54.840 -0.399 0.000 0.799 280 L CB -0.606 41.117 42.059 -0.559 0.000 0.925 280 L HN 0.583 nan 8.230 nan 0.000 0.446 281 T N -5.519 108.685 114.554 -0.583 0.000 3.054 281 T HA 0.019 4.369 4.350 -0.001 0.000 0.255 281 T C 1.733 176.237 174.700 -0.326 0.000 1.035 281 T CA 0.402 62.069 62.100 -0.723 0.000 0.941 281 T CB 0.168 68.414 68.868 -1.037 0.000 1.026 281 T HN 0.271 nan 8.240 nan 0.000 0.533 282 S N 1.705 117.286 115.700 -0.198 0.000 2.474 282 S HA 0.034 4.503 4.470 -0.001 0.000 0.235 282 S C 1.456 176.042 174.600 -0.023 0.000 0.997 282 S CA 0.291 58.423 58.200 -0.114 0.000 0.949 282 S CB -0.428 62.705 63.200 -0.111 0.000 0.766 282 S HN 0.578 nan 8.310 nan 0.000 0.517 283 K N -0.556 119.863 120.400 0.033 0.000 2.455 283 K HA 0.302 4.621 4.320 -0.001 0.000 0.206 283 K C 0.235 176.869 176.600 0.057 0.000 1.027 283 K CA -0.268 56.041 56.287 0.036 0.000 1.113 283 K CB 0.068 32.560 32.500 -0.012 0.000 0.850 283 K HN 0.214 nan 8.250 nan 0.000 0.503 284 Y N 1.323 121.553 120.300 -0.116 0.000 2.293 284 Y HA -0.043 4.506 4.550 -0.000 0.000 0.291 284 Y C 0.914 176.804 175.900 -0.016 0.000 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