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 1b2r_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEKLRL YSIASTRHGD DVDDKTISLC VRQLEYKHPE DATA SEQUENCE SGETVYGVCS TYLTHIEPGS EVKITGPVGK EMLLPDDPEA NVIMLATGTG DATA SEQUENCE IAPMRTYLWR MFKDAERAAN PEYQFKGFSW LVFGVPTTPN ILYKEELEEI DATA SEQUENCE QQKYPDNFRL TYAISREQKN PQGGRMYIQD RVAEHADQLW QLIKNQKTHT DATA SEQUENCE YICGLRGMEE GIDAALSAAA AKEGVTWSDY QKDLKKAGRW HVATY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.286 176.300 -0.023 0.000 2.045 9 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 9 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 10 V N 4.377 124.282 119.914 -0.016 0.000 2.485 10 V HA 0.270 4.391 4.120 0.001 0.000 0.287 10 V C -1.870 174.218 176.094 -0.011 0.000 1.022 10 V CA -0.645 61.646 62.300 -0.014 0.000 1.067 10 V CB 0.468 32.290 31.823 -0.000 0.000 0.967 10 V HN 0.151 nan 8.190 nan 0.000 0.479 11 P HA 0.286 nan 4.420 nan 0.000 0.271 11 P C -0.892 176.415 177.300 0.011 0.000 1.220 11 P CA 0.128 63.225 63.100 -0.005 0.000 0.768 11 P CB 1.102 32.802 31.700 -0.001 0.000 0.848 12 V N -0.727 119.189 119.914 0.003 0.000 2.851 12 V HA 0.447 4.568 4.120 0.001 0.000 0.307 12 V C -0.116 175.976 176.094 -0.003 0.000 1.129 12 V CA -1.140 61.165 62.300 0.008 0.000 0.932 12 V CB 1.579 33.407 31.823 0.007 0.000 1.024 12 V HN 0.558 nan 8.190 nan 0.000 0.426 13 N N 1.719 120.424 118.700 0.008 0.000 2.725 13 N HA -0.182 4.558 4.740 0.001 0.000 0.251 13 N C 0.598 176.083 175.510 -0.043 0.000 1.031 13 N CA 1.060 54.111 53.050 0.001 0.000 0.720 13 N CB -0.800 37.685 38.487 -0.004 0.000 0.930 13 N HN 0.861 nan 8.380 nan 0.000 0.543 14 L N -1.714 119.475 121.223 -0.056 0.000 2.291 14 L HA -0.044 4.297 4.340 0.001 0.000 0.214 14 L C 0.221 176.796 176.870 -0.491 0.000 1.120 14 L CA 1.207 55.917 54.840 -0.217 0.000 0.799 14 L CB -0.077 41.888 42.059 -0.157 0.000 0.925 14 L HN 0.226 nan 8.230 nan 0.000 0.446 15 Y N -1.168 119.139 120.300 0.011 0.000 2.477 15 Y HA 0.543 5.093 4.550 0.001 0.000 0.347 15 Y C -0.047 175.864 175.900 0.019 0.000 0.981 15 Y CA -1.045 57.074 58.100 0.032 0.000 1.033 15 Y CB 1.475 39.977 38.460 0.070 0.000 1.245 15 Y HN -0.182 nan 8.280 nan 0.000 0.455 16 R N 2.515 123.109 120.500 0.156 0.000 2.888 16 R HA 0.395 4.736 4.340 0.001 0.000 0.266 16 R C -2.076 174.275 176.300 0.084 0.000 1.020 16 R CA -2.088 54.063 56.100 0.086 0.000 0.963 16 R CB 1.446 31.771 30.300 0.041 0.000 1.197 16 R HN 0.301 nan 8.270 nan 0.000 0.481 17 P HA -0.174 nan 4.420 nan 0.000 0.222 17 P C 0.283 177.600 177.300 0.029 0.000 1.147 17 P CA 1.277 64.397 63.100 0.033 0.000 0.790 17 P CB 0.080 31.789 31.700 0.016 0.000 0.780 18 N N 0.759 119.478 118.700 0.032 0.000 2.396 18 N HA -0.039 4.701 4.740 0.001 0.000 0.180 18 N C 0.541 176.074 175.510 0.038 0.000 1.028 18 N CA 0.785 53.851 53.050 0.026 0.000 0.893 18 N CB -0.052 38.447 38.487 0.021 0.000 0.967 18 N HN -0.010 nan 8.380 nan 0.000 0.440 19 A N 1.261 124.121 122.820 0.066 0.000 3.307 19 A HA 0.366 4.686 4.320 0.001 0.000 0.289 19 A C -2.692 174.994 177.584 0.169 0.000 1.138 19 A CA -1.005 51.089 52.037 0.095 0.000 0.860 19 A CB 0.730 19.787 19.000 0.095 0.000 1.318 19 A HN 0.119 nan 8.150 nan 0.000 0.551 20 P HA 0.287 nan 4.420 nan 0.000 0.274 20 P C -0.371 176.932 177.300 0.006 0.000 1.246 20 P CA -0.249 62.907 63.100 0.092 0.000 0.795 20 P CB 0.591 32.290 31.700 -0.001 0.000 1.006 21 F N 1.912 121.617 119.950 -0.409 0.000 2.427 21 F HA 0.249 4.777 4.527 0.001 0.000 0.352 21 F C 0.108 175.706 175.800 -0.337 0.000 1.100 21 F CA -0.835 56.745 58.000 -0.701 0.000 1.191 21 F CB 0.102 38.305 39.000 -1.329 0.000 1.128 21 F HN 0.042 nan 8.300 nan 0.000 0.533 22 I N 6.774 126.647 120.570 -1.161 0.000 2.282 22 I HA 0.260 4.430 4.170 0.001 0.000 0.290 22 I C 0.748 176.171 176.117 -1.158 0.000 1.090 22 I CA -0.193 60.603 61.300 -0.839 0.000 1.231 22 I CB -0.261 37.464 38.000 -0.458 0.000 1.434 22 I HN 0.677 nan 8.210 nan 0.000 0.487 23 G N 5.774 114.123 108.800 -0.752 0.000 2.488 23 G HA2 0.487 4.447 3.960 0.001 0.000 0.318 23 G HA3 0.487 4.447 3.960 0.001 0.000 0.318 23 G C -0.434 174.428 174.900 -0.063 0.000 1.188 23 G CA -0.593 44.328 45.100 -0.298 0.000 0.944 23 G HN 0.438 nan 8.290 nan 0.000 0.495 24 K N 0.007 120.448 120.400 0.068 0.000 2.221 24 K HA 0.417 4.737 4.320 0.001 0.000 0.258 24 K C -0.475 176.203 176.600 0.130 0.000 0.944 24 K CA -0.619 55.713 56.287 0.074 0.000 0.823 24 K CB 2.292 34.813 32.500 0.035 0.000 1.113 24 K HN 0.229 nan 8.250 nan 0.000 0.431 25 V N 5.668 125.625 119.914 0.071 0.000 2.485 25 V HA -0.020 4.101 4.120 0.001 0.000 0.287 25 V C 1.462 177.498 176.094 -0.098 0.000 1.022 25 V CA 0.514 62.756 62.300 -0.098 0.000 1.067 25 V CB 0.351 32.075 31.823 -0.167 0.000 0.967 25 V HN 0.765 nan 8.190 nan 0.000 0.479 26 I N 3.154 123.644 120.570 -0.134 0.000 2.429 26 I HA 0.042 4.212 4.170 0.001 0.000 0.247 26 I C 0.956 177.013 176.117 -0.100 0.000 1.099 26 I CA 0.882 62.135 61.300 -0.079 0.000 1.422 26 I CB 0.278 38.253 38.000 -0.041 0.000 1.112 26 I HN 0.781 nan 8.210 nan 0.000 0.430 27 S N -0.370 115.235 115.700 -0.158 0.000 2.556 27 S HA 0.397 4.867 4.470 0.001 0.000 0.271 27 S C -0.816 173.669 174.600 -0.191 0.000 1.135 27 S CA -0.855 57.269 58.200 -0.127 0.000 0.858 27 S CB 2.093 65.259 63.200 -0.057 0.000 1.114 27 S HN 0.259 nan 8.310 nan 0.000 0.468 28 N N 0.622 119.238 118.700 -0.140 0.000 2.549 28 N HA 0.379 5.120 4.740 0.001 0.000 0.281 28 N C -1.812 173.651 175.510 -0.080 0.000 1.084 28 N CA -0.266 52.694 53.050 -0.151 0.000 0.862 28 N CB 1.126 39.511 38.487 -0.171 0.000 1.333 28 N HN 0.709 nan 8.380 nan 0.000 0.523 29 E N 3.041 123.218 120.200 -0.039 0.000 2.222 29 E HA 0.416 4.767 4.350 0.001 0.000 0.267 29 E C -2.572 174.019 176.600 -0.015 0.000 0.884 29 E CA -1.913 54.480 56.400 -0.010 0.000 0.764 29 E CB 2.195 31.910 29.700 0.026 0.000 1.169 29 E HN 0.363 nan 8.360 nan 0.000 0.413 30 P HA 0.073 nan 4.420 nan 0.000 0.276 30 P C -0.172 177.094 177.300 -0.056 0.000 1.230 30 P CA -0.029 63.047 63.100 -0.041 0.000 0.776 30 P CB 1.128 32.807 31.700 -0.034 0.000 0.888 31 L N 1.866 123.040 121.223 -0.082 0.000 2.575 31 L HA 0.150 4.490 4.340 0.001 0.000 0.228 31 L C 0.716 177.522 176.870 -0.107 0.000 1.075 31 L CA 0.121 54.875 54.840 -0.144 0.000 0.867 31 L CB 0.302 42.212 42.059 -0.249 0.000 1.097 31 L HN 0.097 nan 8.230 nan 0.000 0.485 32 V N 1.759 121.633 119.914 -0.068 0.000 2.432 32 V HA 0.121 4.242 4.120 0.001 0.000 0.271 32 V C 0.310 176.381 176.094 -0.039 0.000 1.046 32 V CA -0.486 61.785 62.300 -0.049 0.000 0.945 32 V CB 0.841 32.646 31.823 -0.030 0.000 0.992 32 V HN 0.191 nan 8.190 nan 0.000 0.471 33 K N 3.348 123.724 120.400 -0.039 0.000 2.102 33 K HA 0.291 4.612 4.320 0.001 0.000 0.244 33 K C 0.448 177.035 176.600 -0.022 0.000 1.021 33 K CA -0.604 55.666 56.287 -0.028 0.000 0.913 33 K CB 0.737 33.220 32.500 -0.028 0.000 1.062 33 K HN 0.872 nan 8.250 nan 0.000 0.485 34 E N 0.094 120.285 120.200 -0.016 0.000 2.608 34 E HA -0.038 4.312 4.350 0.001 0.000 0.259 34 E C 0.500 177.092 176.600 -0.014 0.000 0.951 34 E CA 0.405 56.798 56.400 -0.011 0.000 0.945 34 E CB -0.111 29.584 29.700 -0.008 0.000 0.916 34 E HN 0.777 nan 8.360 nan 0.000 0.477 35 G N 2.191 110.985 108.800 -0.010 0.000 2.175 35 G HA2 -0.234 3.726 3.960 0.001 0.000 0.244 35 G HA3 -0.234 3.726 3.960 0.001 0.000 0.244 35 G C 0.468 175.358 174.900 -0.016 0.000 0.982 35 G CA -0.189 44.903 45.100 -0.012 0.000 0.641 35 G HN 0.978 nan 8.290 nan 0.000 0.527 36 G N -0.622 108.167 108.800 -0.018 0.000 2.528 36 G HA2 0.611 4.572 3.960 0.001 0.000 0.289 36 G HA3 0.611 4.572 3.960 0.001 0.000 0.289 36 G C -0.011 174.884 174.900 -0.008 0.000 1.192 36 G CA -0.780 44.307 45.100 -0.022 0.000 0.921 36 G HN 0.603 nan 8.290 nan 0.000 0.512 37 I N 1.331 121.897 120.570 -0.006 0.000 2.315 37 I HA 0.504 4.674 4.170 0.001 0.000 0.291 37 I C 0.966 177.095 176.117 0.019 0.000 1.006 37 I CA 0.546 61.852 61.300 0.010 0.000 1.265 37 I CB 0.784 38.792 38.000 0.013 0.000 1.387 37 I HN 0.995 nan 8.210 nan 0.000 0.475 38 G N 6.235 115.054 108.800 0.031 0.000 2.725 38 G HA2 -0.186 3.774 3.960 0.001 0.000 0.220 38 G HA3 -0.186 3.774 3.960 0.001 0.000 0.220 38 G C -0.895 174.024 174.900 0.033 0.000 1.357 38 G CA -0.840 44.286 45.100 0.043 0.000 0.866 38 G HN 0.550 nan 8.290 nan 0.000 0.548 39 I N -0.112 120.480 120.570 0.036 0.000 2.447 39 I HA 0.541 4.712 4.170 0.001 0.000 0.287 39 I C -0.130 175.986 176.117 -0.003 0.000 1.023 39 I CA -0.926 60.379 61.300 0.007 0.000 1.083 39 I CB 2.110 40.109 38.000 -0.003 0.000 1.245 39 I HN 0.450 nan 8.210 nan 0.000 0.434 40 V N 5.824 125.728 119.914 -0.018 0.000 2.525 40 V HA 0.459 4.580 4.120 0.001 0.000 0.299 40 V C -0.592 175.475 176.094 -0.046 0.000 1.034 40 V CA -0.709 61.581 62.300 -0.017 0.000 0.863 40 V CB 1.764 33.590 31.823 0.004 0.000 0.999 40 V HN 0.560 nan 8.190 nan 0.000 0.423 41 Q N 1.889 121.654 119.800 -0.058 0.000 2.342 41 Q HA 0.456 4.797 4.340 0.001 0.000 0.267 41 Q C -0.951 175.032 176.000 -0.029 0.000 1.038 41 Q CA -0.750 55.013 55.803 -0.067 0.000 0.832 41 Q CB 2.640 31.302 28.738 -0.128 0.000 1.323 41 Q HN 0.847 nan 8.270 nan 0.000 0.448 42 H N 1.927 120.943 119.070 -0.090 0.000 2.652 42 H HA 0.471 5.028 4.556 0.001 0.000 0.298 42 H C -0.807 174.447 175.328 -0.124 0.000 1.076 42 H CA -0.097 55.920 56.048 -0.050 0.000 1.360 42 H CB 0.155 29.932 29.762 0.025 0.000 1.421 42 H HN 0.429 nan 8.280 nan 0.000 0.464 43 I N 5.165 125.473 120.570 -0.436 0.000 2.418 43 I HA 0.262 4.433 4.170 0.001 0.000 0.287 43 I C -0.409 175.294 176.117 -0.690 0.000 1.008 43 I CA -0.777 60.204 61.300 -0.532 0.000 1.104 43 I CB 1.615 39.271 38.000 -0.573 0.000 1.264 43 I HN 0.442 nan 8.210 nan 0.000 0.438 44 K N 6.284 126.326 120.400 -0.598 0.000 2.206 44 K HA 0.645 4.966 4.320 0.001 0.000 0.264 44 K C -1.552 174.741 176.600 -0.511 0.000 0.967 44 K CA -0.399 55.649 56.287 -0.397 0.000 0.844 44 K CB 1.109 33.536 32.500 -0.121 0.000 1.099 44 K HN 0.323 nan 8.250 nan 0.000 0.441 45 F N 1.376 121.294 119.950 -0.053 0.000 2.522 45 F HA 0.243 4.770 4.527 0.001 0.000 0.324 45 F C 0.300 176.119 175.800 0.031 0.000 1.077 45 F CA -0.991 56.996 58.000 -0.021 0.000 0.944 45 F CB 1.320 40.302 39.000 -0.029 0.000 1.175 45 F HN 0.437 nan 8.300 nan 0.000 0.468 46 D N 2.121 122.668 120.400 0.245 0.000 2.277 46 D HA 0.263 4.903 4.640 0.001 0.000 0.249 46 D C 0.301 176.770 176.300 0.280 0.000 1.134 46 D CA 0.155 54.274 54.000 0.198 0.000 0.863 46 D CB 1.084 41.970 40.800 0.143 0.000 1.143 46 D HN 0.529 nan 8.370 nan 0.000 0.458 47 L N 2.569 123.914 121.223 0.203 0.000 2.640 47 L HA 0.089 4.429 4.340 0.001 0.000 0.230 47 L C 1.019 177.918 176.870 0.048 0.000 1.123 47 L CA -0.081 54.817 54.840 0.097 0.000 0.900 47 L CB -0.031 42.012 42.059 -0.026 0.000 1.146 47 L HN 0.415 nan 8.230 nan 0.000 0.484 48 T N -2.006 112.632 114.554 0.139 0.000 2.930 48 T HA 0.392 4.742 4.350 0.001 0.000 0.306 48 T C 1.283 176.096 174.700 0.188 0.000 1.045 48 T CA 0.435 62.603 62.100 0.114 0.000 1.134 48 T CB 1.579 70.505 68.868 0.096 0.000 0.961 48 T HN 0.419 nan 8.240 nan 0.000 0.545 49 G N 1.550 110.433 108.800 0.138 0.000 2.254 49 G HA2 0.005 3.966 3.960 0.001 0.000 0.225 49 G HA3 0.005 3.966 3.960 0.001 0.000 0.225 49 G C 0.384 175.420 174.900 0.227 0.000 1.003 49 G CA 0.014 45.227 45.100 0.188 0.000 0.622 49 G HN 1.373 nan 8.290 nan 0.000 0.507 50 G N -0.226 108.630 108.800 0.092 0.000 3.108 50 G HA2 0.584 4.545 3.960 0.001 0.000 0.268 50 G HA3 0.584 4.545 3.960 0.001 0.000 0.268 50 G C 0.086 174.923 174.900 -0.104 0.000 1.361 50 G CA 0.414 45.479 45.100 -0.058 0.000 1.047 50 G HN 0.934 nan 8.290 nan 0.000 0.540 51 N N -0.182 118.524 118.700 0.009 0.000 2.416 51 N HA 0.082 4.823 4.740 0.001 0.000 0.267 51 N C -0.150 175.377 175.510 0.028 0.000 1.294 51 N CA -0.536 52.513 53.050 -0.003 0.000 0.891 51 N CB 0.492 38.974 38.487 -0.007 0.000 1.238 51 N HN 0.287 nan 8.380 nan 0.000 0.508 52 L N 1.247 122.478 121.223 0.013 0.000 2.530 52 L HA 0.257 4.598 4.340 0.001 0.000 0.273 52 L C -0.267 176.647 176.870 0.074 0.000 1.141 52 L CA 0.741 55.624 54.840 0.072 0.000 0.905 52 L CB -0.227 41.787 42.059 -0.074 0.000 1.202 52 L HN 0.208 nan 8.230 nan 0.000 0.473 53 K N 5.717 126.167 120.400 0.083 0.000 2.221 53 K HA 0.603 4.924 4.320 0.001 0.000 0.243 53 K C -1.369 175.316 176.600 0.141 0.000 0.968 53 K CA -0.612 55.703 56.287 0.046 0.000 0.846 53 K CB 2.504 34.975 32.500 -0.049 0.000 1.141 53 K HN 0.525 nan 8.250 nan 0.000 0.434 54 Y N -1.208 119.053 120.300 -0.065 0.000 2.656 54 Y HA 0.593 5.144 4.550 0.001 0.000 0.334 54 Y C -0.895 174.948 175.900 -0.095 0.000 1.179 54 Y CA -1.445 56.615 58.100 -0.067 0.000 1.050 54 Y CB 0.634 39.059 38.460 -0.060 0.000 1.308 54 Y HN 0.555 nan 8.280 nan 0.000 0.456 55 I N -1.388 119.184 120.570 0.003 0.000 3.294 55 I HA 0.764 4.934 4.170 0.001 0.000 0.311 55 I C -0.913 175.221 176.117 0.028 0.000 1.111 55 I CA -1.563 59.680 61.300 -0.095 0.000 0.976 55 I CB 1.995 39.928 38.000 -0.112 0.000 1.260 55 I HN 0.558 nan 8.210 nan 0.000 0.474 56 E N 1.165 121.341 120.200 -0.039 0.000 2.360 56 E HA 0.447 4.798 4.350 0.001 0.000 0.269 56 E C 0.689 177.321 176.600 0.053 0.000 1.022 56 E CA 1.134 57.525 56.400 -0.016 0.000 0.887 56 E CB 0.656 30.342 29.700 -0.024 0.000 0.990 56 E HN 0.983 nan 8.360 nan 0.000 0.426 57 G N 2.005 110.789 108.800 -0.026 0.000 2.175 57 G HA2 -0.287 3.673 3.960 0.001 0.000 0.244 57 G HA3 -0.287 3.673 3.960 0.001 0.000 0.244 57 G C 0.185 175.107 174.900 0.037 0.000 0.982 57 G CA -0.058 45.065 45.100 0.039 0.000 0.641 57 G HN 0.434 nan 8.290 nan 0.000 0.527 58 Q N -0.051 119.762 119.800 0.022 0.000 2.185 58 Q HA 0.728 5.068 4.340 0.001 0.000 0.225 58 Q C -0.110 175.875 176.000 -0.025 0.000 0.983 58 Q CA -0.199 55.617 55.803 0.022 0.000 0.950 58 Q CB 1.400 30.169 28.738 0.051 0.000 1.176 58 Q HN 0.253 nan 8.270 nan 0.000 0.510 59 S N 0.054 115.737 115.700 -0.029 0.000 2.638 59 S HA 0.717 5.187 4.470 0.001 0.000 0.302 59 S C -0.606 173.954 174.600 -0.067 0.000 1.096 59 S CA -0.745 57.421 58.200 -0.057 0.000 0.953 59 S CB 1.024 64.190 63.200 -0.056 0.000 1.107 59 S HN 0.522 nan 8.310 nan 0.000 0.503 60 I N -1.466 119.059 120.570 -0.074 0.000 2.892 60 I HA 0.923 5.094 4.170 0.001 0.000 0.306 60 I C 0.096 176.196 176.117 -0.029 0.000 1.078 60 I CA -1.212 60.046 61.300 -0.069 0.000 1.032 60 I CB 1.682 39.600 38.000 -0.137 0.000 1.229 60 I HN 0.657 nan 8.210 nan 0.000 0.435 61 G N 4.053 112.840 108.800 -0.022 0.000 2.389 61 G HA2 0.650 4.610 3.960 0.001 0.000 0.317 61 G HA3 0.650 4.610 3.960 0.001 0.000 0.317 61 G C -0.692 174.214 174.900 0.010 0.000 1.137 61 G CA -0.508 44.594 45.100 0.003 0.000 0.870 61 G HN 0.420 nan 8.290 nan 0.000 0.496 62 I N 1.853 122.473 120.570 0.084 0.000 2.436 62 I HA 0.343 4.514 4.170 0.001 0.000 0.289 62 I C -0.284 175.877 176.117 0.072 0.000 1.010 62 I CA -0.878 60.462 61.300 0.066 0.000 1.098 62 I CB 1.745 39.822 38.000 0.130 0.000 1.266 62 I HN 0.313 nan 8.210 nan 0.000 0.434 63 I N 8.269 128.850 120.570 0.019 0.000 2.306 63 I HA 0.257 4.428 4.170 0.001 0.000 0.288 63 I C -2.048 174.014 176.117 -0.092 0.000 1.036 63 I CA -1.638 59.650 61.300 -0.021 0.000 1.221 63 I CB 1.362 39.340 38.000 -0.036 0.000 1.385 63 I HN 0.269 nan 8.210 nan 0.000 0.472 64 P HA 0.284 nan 4.420 nan 0.000 0.277 64 P C -2.599 174.457 177.300 -0.405 0.000 1.240 64 P CA -1.420 61.382 63.100 -0.497 0.000 0.798 64 P CB 0.224 31.732 31.700 -0.321 0.000 0.979 65 P HA 0.337 nan 4.420 nan 0.000 0.276 65 P C 0.271 177.459 177.300 -0.187 0.000 1.261 65 P CA 0.506 63.442 63.100 -0.273 0.000 0.800 65 P CB 0.241 31.797 31.700 -0.240 0.000 1.066 66 G N -1.376 107.357 108.800 -0.111 0.000 2.661 66 G HA2 0.119 4.079 3.960 0.001 0.000 0.685 66 G HA3 0.119 4.079 3.960 0.001 0.000 0.685 66 G C -0.742 174.126 174.900 -0.054 0.000 1.298 66 G CA -0.347 44.710 45.100 -0.072 0.000 0.855 66 G HN 0.699 nan 8.290 nan 0.000 0.560 67 V N -1.717 118.177 119.914 -0.034 0.000 2.815 67 V HA 0.858 4.979 4.120 0.001 0.000 0.314 67 V C 0.474 176.561 176.094 -0.013 0.000 1.064 67 V CA 0.033 62.319 62.300 -0.023 0.000 0.952 67 V CB 1.716 33.529 31.823 -0.017 0.000 1.020 67 V HN 1.429 nan 8.190 nan 0.000 0.439 68 D N 2.335 122.731 120.400 -0.007 0.000 2.414 68 D HA 0.122 4.763 4.640 0.001 0.000 0.259 68 D C 1.097 177.400 176.300 0.006 0.000 1.269 68 D CA 0.001 54.003 54.000 0.004 0.000 1.028 68 D CB 0.461 41.266 40.800 0.007 0.000 1.093 68 D HN 0.800 nan 8.370 nan 0.000 0.545 69 K N -0.986 119.421 120.400 0.013 0.000 2.360 69 K HA -0.079 4.242 4.320 0.001 0.000 0.201 69 K C 0.395 177.001 176.600 0.009 0.000 1.046 69 K CA 0.851 57.146 56.287 0.013 0.000 0.945 69 K CB -0.342 32.169 32.500 0.019 0.000 0.750 69 K HN 0.200 nan 8.250 nan 0.000 0.464 70 N N 0.549 119.254 118.700 0.008 0.000 2.270 70 N HA 0.061 4.802 4.740 0.001 0.000 0.198 70 N C 0.659 176.170 175.510 0.002 0.000 1.117 70 N CA 0.793 53.846 53.050 0.005 0.000 0.845 70 N CB 1.144 39.634 38.487 0.006 0.000 0.980 70 N HN 0.541 nan 8.380 nan 0.000 0.486 71 G N 0.917 109.717 108.800 0.000 0.000 2.179 71 G HA2 -0.273 3.688 3.960 0.001 0.000 0.260 71 G HA3 -0.273 3.688 3.960 0.001 0.000 0.260 71 G C 0.076 174.973 174.900 -0.006 0.000 0.977 71 G CA 0.089 45.187 45.100 -0.003 0.000 0.641 71 G HN 0.211 nan 8.290 nan 0.000 0.533 72 K N 0.906 121.303 120.400 -0.005 0.000 2.185 72 K HA 0.392 4.713 4.320 0.001 0.000 0.271 72 K C -2.481 174.112 176.600 -0.012 0.000 1.013 72 K CA -1.858 54.425 56.287 -0.007 0.000 0.943 72 K CB 0.997 33.495 32.500 -0.005 0.000 0.998 72 K HN 0.019 nan 8.250 nan 0.000 0.468 73 P HA -0.056 nan 4.420 nan 0.000 0.264 73 P C -0.347 176.939 177.300 -0.024 0.000 1.183 73 P CA 0.323 63.408 63.100 -0.024 0.000 0.763 73 P CB 0.403 32.089 31.700 -0.023 0.000 0.807 74 E N 3.061 123.241 120.200 -0.034 0.000 2.414 74 E HA 0.029 4.380 4.350 0.001 0.000 0.263 74 E C 0.186 176.769 176.600 -0.028 0.000 1.000 74 E CA 0.340 56.722 56.400 -0.031 0.000 0.914 74 E CB 0.558 30.229 29.700 -0.049 0.000 0.948 74 E HN 0.360 nan 8.360 nan 0.000 0.444 75 K N 1.275 121.665 120.400 -0.016 0.000 2.098 75 K HA 0.276 4.596 4.320 0.001 0.000 0.244 75 K C 0.227 176.821 176.600 -0.010 0.000 1.014 75 K CA -0.827 55.452 56.287 -0.013 0.000 0.917 75 K CB 0.452 32.946 32.500 -0.010 0.000 1.072 75 K HN 0.292 nan 8.250 nan 0.000 0.477 76 L N -0.644 120.573 121.223 -0.009 0.000 2.483 76 L HA 0.258 4.598 4.340 0.001 0.000 0.276 76 L C -0.370 176.493 176.870 -0.013 0.000 1.213 76 L CA 0.022 54.862 54.840 -0.001 0.000 0.843 76 L CB 0.238 42.294 42.059 -0.005 0.000 1.107 76 L HN 0.301 nan 8.230 nan 0.000 0.487 77 R N 2.916 123.419 120.500 0.006 0.000 2.589 77 R HA 0.691 5.031 4.340 0.001 0.000 0.293 77 R C -0.888 175.277 176.300 -0.224 0.000 0.963 77 R CA -0.610 55.424 56.100 -0.110 0.000 0.905 77 R CB 1.523 31.782 30.300 -0.068 0.000 1.144 77 R HN 0.714 nan 8.270 nan 0.000 0.459 78 L N 3.541 124.535 121.223 -0.382 0.000 2.326 78 L HA 0.416 4.757 4.340 0.001 0.000 0.278 78 L C -0.791 175.637 176.870 -0.737 0.000 1.092 78 L CA -0.295 54.324 54.840 -0.368 0.000 0.810 78 L CB 0.500 42.411 42.059 -0.247 0.000 1.153 78 L HN 0.523 nan 8.230 nan 0.000 0.439 79 Y N 0.467 120.676 120.300 -0.151 0.000 2.406 79 Y HA 0.238 4.788 4.550 0.001 0.000 0.340 79 Y C 0.349 176.158 175.900 -0.152 0.000 0.975 79 Y CA -0.749 57.249 58.100 -0.171 0.000 1.056 79 Y CB 2.061 40.446 38.460 -0.125 0.000 1.210 79 Y HN 0.453 nan 8.280 nan 0.000 0.448 80 S N 3.801 119.478 115.700 -0.038 0.000 2.546 80 S HA 0.197 4.668 4.470 0.001 0.000 0.290 80 S C 0.194 174.755 174.600 -0.065 0.000 1.290 80 S CA -0.336 57.835 58.200 -0.048 0.000 1.069 80 S CB -0.123 63.058 63.200 -0.031 0.000 0.846 80 S HN 0.416 nan 8.310 nan 0.000 0.495 81 I N 2.434 122.935 120.570 -0.115 0.000 2.618 81 I HA 0.049 4.220 4.170 0.001 0.000 0.284 81 I C 1.154 177.160 176.117 -0.185 0.000 1.146 81 I CA -0.061 61.135 61.300 -0.173 0.000 1.425 81 I CB 0.580 38.441 38.000 -0.233 0.000 1.383 81 I HN 0.792 nan 8.210 nan 0.000 0.562 82 A N 4.507 127.215 122.820 -0.188 0.000 2.252 82 A HA 0.156 4.477 4.320 0.001 0.000 0.213 82 A C 0.865 178.277 177.584 -0.287 0.000 1.188 82 A CA 0.103 51.994 52.037 -0.242 0.000 0.863 82 A CB -0.026 18.885 19.000 -0.149 0.000 0.893 82 A HN 0.715 nan 8.150 nan 0.000 0.495 83 S N -0.039 115.570 115.700 -0.153 0.000 2.651 83 S HA 0.530 5.001 4.470 0.001 0.000 0.291 83 S C 0.414 175.034 174.600 0.034 0.000 1.141 83 S CA 0.146 58.312 58.200 -0.057 0.000 1.027 83 S CB 0.901 64.153 63.200 0.087 0.000 1.043 83 S HN 0.613 nan 8.310 nan 0.000 0.530 84 T N -0.979 113.591 114.554 0.028 0.000 2.667 84 T HA 0.151 4.502 4.350 0.001 0.000 0.305 84 T C 1.511 176.177 174.700 -0.057 0.000 1.022 84 T CA -0.172 61.925 62.100 -0.005 0.000 0.995 84 T CB 0.103 68.982 68.868 0.018 0.000 1.026 84 T HN 0.894 nan 8.240 nan 0.000 0.527 85 R N 0.178 120.444 120.500 -0.389 0.000 2.159 85 R HA -0.156 4.185 4.340 0.001 0.000 0.237 85 R C 1.582 177.474 176.300 -0.680 0.000 1.131 85 R CA 1.687 57.272 56.100 -0.859 0.000 0.982 85 R CB -0.800 29.037 30.300 -0.771 0.000 0.868 85 R HN 0.751 nan 8.270 nan 0.000 0.453 86 H N 0.442 119.408 119.070 -0.174 0.000 2.548 86 H HA 0.244 4.801 4.556 0.001 0.000 0.265 86 H C 1.079 176.418 175.328 0.019 0.000 0.969 86 H CA 0.809 56.812 56.048 -0.075 0.000 1.155 86 H CB 0.279 30.023 29.762 -0.030 0.000 1.394 86 H HN 0.522 nan 8.280 nan 0.000 0.570 87 G N 1.269 110.175 108.800 0.176 0.000 2.781 87 G HA2 -0.245 3.715 3.960 0.001 0.000 0.683 87 G HA3 -0.245 3.715 3.960 0.001 0.000 0.683 87 G C 0.147 175.164 174.900 0.194 0.000 1.390 87 G CA -0.077 45.150 45.100 0.211 0.000 0.850 87 G HN 0.209 nan 8.290 nan 0.000 0.557 88 D N 0.055 120.569 120.400 0.189 0.000 2.218 88 D HA -0.029 4.611 4.640 0.001 0.000 0.204 88 D C 1.656 178.056 176.300 0.168 0.000 0.976 88 D CA 1.585 55.711 54.000 0.210 0.000 0.853 88 D CB 0.042 40.975 40.800 0.222 0.000 0.939 88 D HN 0.527 nan 8.370 nan 0.000 0.481 89 D N 0.009 120.487 120.400 0.131 0.000 2.340 89 D HA 0.023 4.664 4.640 0.001 0.000 0.217 89 D C 0.473 176.817 176.300 0.073 0.000 1.081 89 D CA -0.018 54.037 54.000 0.091 0.000 0.842 89 D CB 1.168 42.012 40.800 0.074 0.000 0.934 89 D HN -0.118 nan 8.370 nan 0.000 0.511 90 V N 2.361 122.335 119.914 0.099 0.000 5.616 90 V HA -0.266 3.854 4.120 0.001 0.000 0.301 90 V C 0.505 176.608 176.094 0.015 0.000 0.564 90 V CA 1.483 63.820 62.300 0.061 0.000 0.653 90 V CB -1.890 29.929 31.823 -0.007 0.000 0.372 90 V HN 0.372 nan 8.190 nan 0.000 1.029 91 D N -2.050 118.387 120.400 0.060 0.000 2.500 91 D HA 0.184 4.825 4.640 0.001 0.000 0.217 91 D C 0.480 176.816 176.300 0.061 0.000 1.159 91 D CA 0.327 54.352 54.000 0.041 0.000 0.828 91 D CB 0.193 41.019 40.800 0.044 0.000 1.039 91 D HN 0.456 nan 8.370 nan 0.000 0.512 92 D N 0.515 120.974 120.400 0.099 0.000 2.911 92 D HA -0.182 4.459 4.640 0.001 0.000 0.227 92 D C 0.645 176.984 176.300 0.065 0.000 1.164 92 D CA 0.722 54.770 54.000 0.082 0.000 0.782 92 D CB -0.901 39.943 40.800 0.072 0.000 1.094 92 D HN 0.474 nan 8.370 nan 0.000 0.425 93 K N -0.894 119.558 120.400 0.086 0.000 2.412 93 K HA 0.087 4.408 4.320 0.001 0.000 0.202 93 K C 1.021 177.689 176.600 0.114 0.000 1.102 93 K CA 0.691 57.028 56.287 0.084 0.000 1.027 93 K CB 1.195 33.739 32.500 0.072 0.000 0.931 93 K HN 0.358 nan 8.250 nan 0.000 0.557 94 T N -2.027 112.616 114.554 0.148 0.000 2.864 94 T HA 0.663 5.014 4.350 0.001 0.000 0.289 94 T C -0.971 173.867 174.700 0.229 0.000 1.082 94 T CA -0.801 61.401 62.100 0.170 0.000 1.009 94 T CB 1.943 70.893 68.868 0.136 0.000 1.234 94 T HN 0.039 nan 8.240 nan 0.000 0.526 95 I N 0.237 120.911 120.570 0.174 0.000 2.752 95 I HA 0.621 4.792 4.170 0.001 0.000 0.295 95 I C -1.353 174.813 176.117 0.082 0.000 1.219 95 I CA -0.462 60.872 61.300 0.056 0.000 1.030 95 I CB 2.232 40.100 38.000 -0.219 0.000 1.259 95 I HN 0.847 nan 8.210 nan 0.000 0.423 96 S N 6.471 122.152 115.700 -0.032 0.000 2.566 96 S HA 0.745 5.216 4.470 0.001 0.000 0.298 96 S C -0.857 173.638 174.600 -0.176 0.000 1.083 96 S CA -0.634 57.480 58.200 -0.144 0.000 0.978 96 S CB 1.989 65.032 63.200 -0.262 0.000 1.073 96 S HN 0.429 nan 8.310 nan 0.000 0.491 97 L N 0.840 121.934 121.223 -0.214 0.000 2.301 97 L HA 0.670 5.011 4.340 0.001 0.000 0.264 97 L C -0.804 175.949 176.870 -0.196 0.000 1.016 97 L CA -0.819 53.936 54.840 -0.141 0.000 0.821 97 L CB 1.922 43.959 42.059 -0.035 0.000 1.346 97 L HN 0.717 nan 8.230 nan 0.000 0.429 98 C N 2.558 121.831 119.300 -0.045 0.000 2.437 98 C HA 0.675 5.135 4.460 0.001 0.000 0.307 98 C C -0.495 174.526 174.990 0.050 0.000 1.093 98 C CA -0.352 58.701 59.018 0.059 0.000 1.463 98 C CB -0.189 27.667 27.740 0.194 0.000 1.926 98 C HN 0.470 nan 8.230 nan 0.000 0.420 99 V N 6.799 126.700 119.914 -0.022 0.000 2.384 99 V HA 0.512 4.632 4.120 0.001 0.000 0.287 99 V C 0.247 176.347 176.094 0.011 0.000 1.020 99 V CA -0.453 61.827 62.300 -0.033 0.000 0.850 99 V CB 1.382 33.063 31.823 -0.236 0.000 0.987 99 V HN 0.795 nan 8.190 nan 0.000 0.436 100 R N 3.486 124.040 120.500 0.090 0.000 2.297 100 R HA 0.340 4.680 4.340 0.001 0.000 0.308 100 R C 0.103 176.459 176.300 0.094 0.000 1.029 100 R CA -0.488 55.666 56.100 0.089 0.000 0.929 100 R CB 0.915 31.294 30.300 0.133 0.000 1.046 100 R HN 0.825 nan 8.270 nan 0.000 0.461 101 Q N 4.453 124.292 119.800 0.065 0.000 2.281 101 Q HA 0.050 4.391 4.340 0.001 0.000 0.267 101 Q C -0.817 175.275 176.000 0.153 0.000 1.053 101 Q CA -0.388 55.476 55.803 0.102 0.000 0.905 101 Q CB 0.717 29.508 28.738 0.088 0.000 1.195 101 Q HN 0.484 nan 8.270 nan 0.000 0.398 102 L N 4.927 126.260 121.223 0.184 0.000 2.418 102 L HA 0.204 4.545 4.340 0.001 0.000 0.274 102 L C -0.960 176.027 176.870 0.194 0.000 1.135 102 L CA 1.013 55.974 54.840 0.202 0.000 0.870 102 L CB 0.573 42.767 42.059 0.225 0.000 1.154 102 L HN 0.717 nan 8.230 nan 0.000 0.462 103 E N 4.877 125.169 120.200 0.154 0.000 2.304 103 E HA 0.456 4.807 4.350 0.001 0.000 0.277 103 E C -1.781 174.872 176.600 0.088 0.000 0.898 103 E CA -0.565 55.818 56.400 -0.030 0.000 0.764 103 E CB 1.960 31.607 29.700 -0.087 0.000 1.216 103 E HN 0.587 nan 8.360 nan 0.000 0.419 104 Y N 0.640 120.849 120.300 -0.151 0.000 2.728 104 Y HA 0.485 5.036 4.550 0.001 0.000 0.330 104 Y C 0.244 176.028 175.900 -0.193 0.000 1.234 104 Y CA -0.946 57.082 58.100 -0.119 0.000 1.070 104 Y CB 0.786 39.205 38.460 -0.069 0.000 1.300 104 Y HN 0.359 nan 8.280 nan 0.000 0.467 105 K N -0.652 119.692 120.400 -0.093 0.000 2.448 105 K HA 0.334 4.655 4.320 0.001 0.000 0.220 105 K C 0.611 177.001 176.600 -0.350 0.000 1.259 105 K CA 0.275 56.333 56.287 -0.381 0.000 0.810 105 K CB 0.150 32.293 32.500 -0.595 0.000 1.540 105 K HN 0.764 nan 8.250 nan 0.000 0.434 106 H N 1.282 120.389 119.070 0.061 0.000 2.283 106 H HA 0.130 4.687 4.556 0.002 0.000 0.320 106 H C -1.310 174.059 175.328 0.068 0.000 1.074 106 H CA 0.455 56.529 56.048 0.043 0.000 1.476 106 H CB -0.643 29.135 29.762 0.026 0.000 1.465 106 H HN 0.124 nan 8.280 nan 0.000 0.573 107 P HA -0.053 nan 4.420 nan 0.000 0.274 107 P C -0.091 177.283 177.300 0.124 0.000 1.370 107 P CA 1.054 64.231 63.100 0.130 0.000 0.760 107 P CB 0.116 31.871 31.700 0.092 0.000 1.308 108 E N -2.273 118.028 120.200 0.169 0.000 2.536 108 E HA 0.207 4.557 4.350 0.001 0.000 0.220 108 E C 0.204 176.873 176.600 0.116 0.000 0.876 108 E CA 0.200 56.711 56.400 0.186 0.000 1.190 108 E CB 0.868 30.800 29.700 0.387 0.000 1.191 108 E HN 0.022 nan 8.360 nan 0.000 0.557 109 S N -1.504 114.230 115.700 0.057 0.000 2.714 109 S HA 0.414 4.885 4.470 0.001 0.000 0.284 109 S C 0.382 174.979 174.600 -0.005 0.000 1.019 109 S CA 0.113 58.323 58.200 0.018 0.000 0.856 109 S CB 0.389 63.580 63.200 -0.015 0.000 1.075 109 S HN 0.335 nan 8.310 nan 0.000 0.455 110 G N 3.079 111.903 108.800 0.040 0.000 2.684 110 G HA2 -0.296 3.664 3.960 0.001 0.000 0.342 110 G HA3 -0.296 3.664 3.960 0.001 0.000 0.342 110 G C 0.389 175.331 174.900 0.071 0.000 1.316 110 G CA 1.499 46.625 45.100 0.044 0.000 0.994 110 G HN 0.997 nan 8.290 nan 0.000 0.541 111 E N -1.421 118.758 120.200 -0.034 0.000 3.491 111 E HA 0.443 4.793 4.350 0.001 0.000 0.337 111 E C 0.571 176.955 176.600 -0.359 0.000 0.545 111 E CA 0.071 56.325 56.400 -0.243 0.000 2.130 111 E CB 0.271 29.942 29.700 -0.050 0.000 2.087 111 E HN 0.481 nan 8.360 nan 0.000 0.434 112 T N 1.173 115.528 114.554 -0.332 0.000 2.849 112 T HA 0.089 4.439 4.350 0.001 0.000 0.289 112 T C -0.510 173.832 174.700 -0.596 0.000 1.010 112 T CA -0.007 61.807 62.100 -0.477 0.000 1.161 112 T CB 0.046 68.642 68.868 -0.454 0.000 0.989 112 T HN 0.095 nan 8.240 nan 0.000 0.523 113 V N 4.628 124.063 119.914 -0.798 0.000 2.459 113 V HA 0.417 4.537 4.120 0.001 0.000 0.295 113 V C -0.788 174.844 176.094 -0.771 0.000 1.029 113 V CA -0.982 60.864 62.300 -0.756 0.000 0.874 113 V CB 1.078 32.284 31.823 -1.030 0.000 0.985 113 V HN 0.756 nan 8.190 nan 0.000 0.438 114 Y N 1.763 121.958 120.300 -0.174 0.000 2.341 114 Y HA 0.638 5.189 4.550 0.002 0.000 0.337 114 Y C 1.035 176.957 175.900 0.038 0.000 1.014 114 Y CA -0.533 57.545 58.100 -0.037 0.000 1.111 114 Y CB 1.558 40.024 38.460 0.011 0.000 1.194 114 Y HN 0.775 nan 8.280 nan 0.000 0.462 115 G N 1.470 110.416 108.800 0.243 0.000 2.414 115 G HA2 0.221 4.181 3.960 0.001 0.000 0.236 115 G HA3 0.221 4.181 3.960 0.001 0.000 0.236 115 G C 0.754 175.777 174.900 0.206 0.000 1.293 115 G CA -0.414 44.822 45.100 0.227 0.000 0.869 115 G HN 0.631 nan 8.290 nan 0.000 0.556 116 V N 1.797 121.810 119.914 0.166 0.000 2.229 116 V HA -0.207 3.914 4.120 0.001 0.000 0.243 116 V C 2.913 179.110 176.094 0.171 0.000 1.042 116 V CA 2.112 64.494 62.300 0.137 0.000 1.000 116 V CB -0.778 31.095 31.823 0.084 0.000 0.637 116 V HN 0.892 nan 8.190 nan 0.000 0.446 117 C N 0.689 120.100 119.300 0.185 0.000 2.440 117 C HA -0.093 4.368 4.460 0.001 0.000 0.278 117 C C 3.348 178.505 174.990 0.277 0.000 1.295 117 C CA 1.335 60.508 59.018 0.257 0.000 1.738 117 C CB -1.038 26.873 27.740 0.285 0.000 1.987 117 C HN 0.788 nan 8.230 nan 0.000 0.492 118 S N -0.684 115.161 115.700 0.242 0.000 2.387 118 S HA -0.132 4.339 4.470 0.001 0.000 0.226 118 S C 1.633 176.287 174.600 0.091 0.000 1.026 118 S CA 2.012 60.307 58.200 0.159 0.000 0.972 118 S CB -0.929 62.391 63.200 0.199 0.000 0.814 118 S HN 0.643 nan 8.310 nan 0.000 0.477 119 T N 1.187 115.839 114.554 0.164 0.000 2.812 119 T HA -0.031 4.319 4.350 0.001 0.000 0.264 119 T C 1.436 176.260 174.700 0.205 0.000 1.042 119 T CA 1.369 63.578 62.100 0.181 0.000 1.140 119 T CB -0.636 68.372 68.868 0.233 0.000 0.870 119 T HN 0.573 nan 8.240 nan 0.000 0.445 120 Y N 1.990 122.337 120.300 0.078 0.000 2.114 120 Y HA -0.155 4.396 4.550 0.001 0.000 0.282 120 Y C 1.929 177.836 175.900 0.012 0.000 1.165 120 Y CA 1.196 59.327 58.100 0.052 0.000 1.148 120 Y CB -0.705 37.778 38.460 0.037 0.000 0.972 120 Y HN 0.132 nan 8.280 nan 0.000 0.504 121 L N -0.337 120.758 121.223 -0.213 0.000 2.027 121 L HA -0.188 4.152 4.340 0.001 0.000 0.206 121 L C 2.619 179.300 176.870 -0.315 0.000 1.074 121 L CA 1.966 56.583 54.840 -0.371 0.000 0.745 121 L CB -0.997 40.894 42.059 -0.280 0.000 0.898 121 L HN 0.414 nan 8.230 nan 0.000 0.433 122 T N -4.472 109.907 114.554 -0.291 0.000 2.962 122 T HA -0.197 4.154 4.350 0.001 0.000 0.270 122 T C 1.205 175.617 174.700 -0.480 0.000 1.088 122 T CA 1.204 63.074 62.100 -0.383 0.000 1.127 122 T CB -0.480 68.128 68.868 -0.434 0.000 0.883 122 T HN 0.451 nan 8.240 nan 0.000 0.493 123 H N -0.590 118.406 119.070 -0.124 0.000 2.594 123 H HA 0.515 5.071 4.556 0.001 0.000 0.279 123 H C 0.344 175.588 175.328 -0.139 0.000 1.042 123 H CA -0.690 55.292 56.048 -0.110 0.000 1.177 123 H CB 0.327 30.041 29.762 -0.080 0.000 1.524 123 H HN 0.334 nan 8.280 nan 0.000 0.537 124 I N 1.983 122.460 120.570 -0.156 0.000 2.575 124 I HA -0.005 4.166 4.170 0.001 0.000 0.285 124 I C -0.123 175.913 176.117 -0.136 0.000 1.085 124 I CA -0.411 60.771 61.300 -0.198 0.000 1.403 124 I CB 0.618 38.389 38.000 -0.382 0.000 1.409 124 I HN 0.152 nan 8.210 nan 0.000 0.557 125 E N 8.044 128.188 120.200 -0.092 0.000 2.266 125 E HA 0.330 4.680 4.350 0.001 0.000 0.277 125 E C -2.273 174.278 176.600 -0.081 0.000 1.018 125 E CA -2.105 54.253 56.400 -0.071 0.000 0.840 125 E CB 0.632 30.309 29.700 -0.039 0.000 1.082 125 E HN 0.329 nan 8.360 nan 0.000 0.395 126 P HA -0.049 nan 4.420 nan 0.000 0.261 126 P C 0.734 178.008 177.300 -0.044 0.000 1.173 126 P CA 1.297 64.355 63.100 -0.071 0.000 0.760 126 P CB 0.347 32.011 31.700 -0.059 0.000 0.783 127 G N 1.633 110.412 108.800 -0.034 0.000 2.232 127 G HA2 -0.217 3.743 3.960 0.001 0.000 0.226 127 G HA3 -0.217 3.743 3.960 0.001 0.000 0.226 127 G C 0.347 175.241 174.900 -0.010 0.000 0.996 127 G CA -0.113 44.977 45.100 -0.017 0.000 0.626 127 G HN 0.573 nan 8.290 nan 0.000 0.509 128 S N 1.300 116.992 115.700 -0.012 0.000 2.565 128 S HA 0.464 4.935 4.470 0.001 0.000 0.276 128 S C 0.213 174.827 174.600 0.022 0.000 1.326 128 S CA -0.218 57.985 58.200 0.005 0.000 1.045 128 S CB 1.369 64.568 63.200 -0.001 0.000 0.918 128 S HN 0.465 nan 8.310 nan 0.000 0.505 129 E N 1.201 121.413 120.200 0.020 0.000 2.301 129 E HA 0.457 4.808 4.350 0.001 0.000 0.275 129 E C -1.000 175.621 176.600 0.035 0.000 1.030 129 E CA -0.480 55.917 56.400 -0.004 0.000 0.852 129 E CB 1.113 30.786 29.700 -0.044 0.000 1.060 129 E HN 0.237 nan 8.360 nan 0.000 0.401 130 V N 3.111 123.023 119.914 -0.003 0.000 2.709 130 V HA 0.220 4.341 4.120 0.001 0.000 0.308 130 V C -0.498 175.530 176.094 -0.109 0.000 1.062 130 V CA -1.033 61.282 62.300 0.024 0.000 0.901 130 V CB 2.026 33.878 31.823 0.049 0.000 1.003 130 V HN 0.577 nan 8.190 nan 0.000 0.425 131 K N 4.526 124.882 120.400 -0.073 0.000 2.316 131 K HA 0.600 4.921 4.320 0.001 0.000 0.289 131 K C -0.954 175.574 176.600 -0.120 0.000 1.070 131 K CA 0.033 56.252 56.287 -0.113 0.000 0.928 131 K CB 0.779 33.236 32.500 -0.071 0.000 1.039 131 K HN 0.491 nan 8.250 nan 0.000 0.480 132 I N 2.528 123.012 120.570 -0.145 0.000 2.433 132 I HA 0.226 4.397 4.170 0.001 0.000 0.292 132 I C 0.241 176.337 176.117 -0.034 0.000 1.001 132 I CA -0.652 60.571 61.300 -0.129 0.000 1.119 132 I CB 2.139 40.048 38.000 -0.152 0.000 1.289 132 I HN 0.632 nan 8.210 nan 0.000 0.438 133 T N 1.529 116.080 114.554 -0.005 0.000 2.924 133 T HA 0.944 5.295 4.350 0.001 0.000 0.291 133 T C -0.023 174.711 174.700 0.057 0.000 1.045 133 T CA -0.174 61.968 62.100 0.070 0.000 1.015 133 T CB 2.221 71.121 68.868 0.053 0.000 1.103 133 T HN 1.151 nan 8.240 nan 0.000 0.496 134 G N 1.364 110.224 108.800 0.101 0.000 2.297 134 G HA2 0.181 4.142 3.960 0.001 0.000 0.209 134 G HA3 0.181 4.142 3.960 0.001 0.000 0.209 134 G C -3.173 171.778 174.900 0.086 0.000 1.267 134 G CA -0.364 44.772 45.100 0.061 0.000 1.127 134 G HN 0.844 nan 8.290 nan 0.000 0.498 135 P HA 0.522 nan 4.420 nan 0.000 0.274 135 P C -0.073 177.242 177.300 0.025 0.000 1.256 135 P CA 0.335 63.454 63.100 0.031 0.000 0.795 135 P CB 1.532 33.271 31.700 0.066 0.000 1.038 136 V N -3.986 115.935 119.914 0.011 0.000 2.876 136 V HA 0.963 5.084 4.120 0.001 0.000 0.312 136 V C -0.313 175.793 176.094 0.019 0.000 1.085 136 V CA -0.340 61.968 62.300 0.012 0.000 0.945 136 V CB 1.007 32.831 31.823 0.001 0.000 1.017 136 V HN 1.058 nan 8.190 nan 0.000 0.428 137 G N 2.714 111.530 108.800 0.028 0.000 3.055 137 G HA2 0.039 4.000 3.960 0.001 0.000 0.685 137 G HA3 0.039 4.000 3.960 0.001 0.000 0.685 137 G C -0.665 174.268 174.900 0.056 0.000 1.212 137 G CA -0.185 44.941 45.100 0.043 0.000 0.822 137 G HN 1.041 nan 8.290 nan 0.000 0.610 138 K N 0.373 120.813 120.400 0.068 0.000 2.533 138 K HA 0.124 4.445 4.320 0.001 0.000 0.202 138 K C 1.374 178.046 176.600 0.120 0.000 1.096 138 K CA 0.295 56.629 56.287 0.079 0.000 1.056 138 K CB 0.816 33.350 32.500 0.058 0.000 0.890 138 K HN 0.586 nan 8.250 nan 0.000 0.552 139 E N 0.574 120.858 120.200 0.139 0.000 2.481 139 E HA 0.039 4.390 4.350 0.001 0.000 0.198 139 E C 0.685 177.483 176.600 0.330 0.000 1.027 139 E CA 0.294 56.808 56.400 0.189 0.000 0.900 139 E CB 0.440 30.217 29.700 0.127 0.000 0.993 139 E HN 0.072 nan 8.360 nan 0.000 0.482 140 M N 1.649 121.414 119.600 0.274 0.000 2.785 140 M HA 0.363 4.844 4.480 0.001 0.000 0.374 140 M C -0.157 176.288 176.300 0.241 0.000 1.221 140 M CA -0.247 55.241 55.300 0.312 0.000 0.912 140 M CB 0.444 33.214 32.600 0.283 0.000 1.355 140 M HN -0.015 nan 8.290 nan 0.000 0.513 141 L N 0.949 122.272 121.223 0.168 0.000 2.371 141 L HA 0.350 4.691 4.340 0.001 0.000 0.272 141 L C 0.035 176.849 176.870 -0.093 0.000 1.124 141 L CA -0.737 54.136 54.840 0.055 0.000 0.816 141 L CB 0.794 42.892 42.059 0.065 0.000 1.129 141 L HN 0.118 nan 8.230 nan 0.000 0.448 142 L N 5.574 126.641 121.223 -0.259 0.000 2.349 142 L HA 0.423 4.764 4.340 0.001 0.000 0.275 142 L C -1.930 174.760 176.870 -0.300 0.000 1.115 142 L CA -1.253 53.311 54.840 -0.461 0.000 0.820 142 L CB 0.483 42.181 42.059 -0.601 0.000 1.135 142 L HN 0.353 nan 8.230 nan 0.000 0.445 143 P HA 0.097 nan 4.420 nan 0.000 0.271 143 P C -0.557 176.675 177.300 -0.115 0.000 1.218 143 P CA -0.194 62.781 63.100 -0.208 0.000 0.780 143 P CB 0.712 32.216 31.700 -0.327 0.000 0.901 144 D N -0.384 119.990 120.400 -0.044 0.000 2.264 144 D HA -0.091 4.550 4.640 0.001 0.000 0.208 144 D C 0.427 176.844 176.300 0.195 0.000 0.966 144 D CA 1.107 55.115 54.000 0.014 0.000 0.864 144 D CB -0.152 40.658 40.800 0.017 0.000 0.933 144 D HN 0.431 nan 8.370 nan 0.000 0.499 145 D N 1.295 121.791 120.400 0.159 0.000 2.363 145 D HA -0.021 4.620 4.640 0.001 0.000 0.263 145 D C -1.434 175.006 176.300 0.233 0.000 1.258 145 D CA -1.398 52.700 54.000 0.164 0.000 0.907 145 D CB 1.543 42.419 40.800 0.127 0.000 1.107 145 D HN 0.059 nan 8.370 nan 0.000 0.495 146 P HA -0.041 nan 4.420 nan 0.000 0.237 146 P C 0.196 177.364 177.300 -0.220 0.000 1.178 146 P CA 0.661 63.703 63.100 -0.096 0.000 0.766 146 P CB 0.389 31.935 31.700 -0.257 0.000 0.876 147 E N -0.465 119.683 120.200 -0.087 0.000 2.465 147 E HA 0.283 4.633 4.350 0.001 0.000 0.195 147 E C 0.569 177.184 176.600 0.025 0.000 1.028 147 E CA -0.460 55.871 56.400 -0.115 0.000 0.899 147 E CB 0.327 29.992 29.700 -0.058 0.000 1.032 147 E HN 0.155 nan 8.360 nan 0.000 0.468 148 A N 1.651 124.565 122.820 0.156 0.000 2.483 148 A HA 0.107 4.428 4.320 0.001 0.000 0.238 148 A C -0.095 177.703 177.584 0.356 0.000 1.070 148 A CA -0.001 52.195 52.037 0.266 0.000 0.770 148 A CB 0.029 19.182 19.000 0.256 0.000 1.008 148 A HN 0.195 nan 8.150 nan 0.000 0.497 149 N N -0.309 118.601 118.700 0.349 0.000 2.473 149 N HA 0.506 5.247 4.740 0.001 0.000 0.291 149 N C -1.312 174.424 175.510 0.376 0.000 1.083 149 N CA -0.496 52.796 53.050 0.404 0.000 0.951 149 N CB 1.853 40.569 38.487 0.382 0.000 1.164 149 N HN 0.323 nan 8.380 nan 0.000 0.480 150 V N 3.224 123.333 119.914 0.325 0.000 2.409 150 V HA 0.357 4.478 4.120 0.001 0.000 0.290 150 V C -0.293 175.938 176.094 0.228 0.000 1.017 150 V CA -0.605 61.844 62.300 0.248 0.000 0.841 150 V CB 0.820 32.664 31.823 0.036 0.000 1.003 150 V HN 0.583 nan 8.190 nan 0.000 0.426 151 I N 5.619 126.347 120.570 0.263 0.000 2.365 151 I HA 0.480 4.650 4.170 0.001 0.000 0.291 151 I C -0.067 176.161 176.117 0.184 0.000 1.004 151 I CA -0.070 61.349 61.300 0.197 0.000 1.311 151 I CB 1.376 39.467 38.000 0.151 0.000 1.401 151 I HN 0.461 nan 8.210 nan 0.000 0.491 152 M N 7.628 127.309 119.600 0.135 0.000 2.134 152 M HA 0.468 4.949 4.480 0.001 0.000 0.310 152 M C -1.187 175.153 176.300 0.067 0.000 0.966 152 M CA -0.281 55.102 55.300 0.137 0.000 0.922 152 M CB 1.668 34.359 32.600 0.152 0.000 1.537 152 M HN 0.354 nan 8.290 nan 0.000 0.424 153 L N 3.384 124.638 121.223 0.053 0.000 2.324 153 L HA 0.864 5.204 4.340 0.001 0.000 0.274 153 L C -0.367 176.549 176.870 0.078 0.000 1.012 153 L CA -0.593 54.274 54.840 0.046 0.000 0.859 153 L CB 1.122 43.189 42.059 0.014 0.000 1.224 153 L HN 0.773 nan 8.230 nan 0.000 0.429 154 A N 1.932 124.830 122.820 0.130 0.000 2.386 154 A HA 0.889 5.210 4.320 0.001 0.000 0.311 154 A C -0.210 177.578 177.584 0.339 0.000 1.068 154 A CA -0.517 51.606 52.037 0.143 0.000 0.743 154 A CB 1.810 20.789 19.000 -0.035 0.000 1.258 154 A HN 0.572 nan 8.150 nan 0.000 0.429 155 T N -0.445 114.274 114.554 0.275 0.000 2.841 155 T HA 0.705 5.055 4.350 0.001 0.000 0.283 155 T C 0.815 175.727 174.700 0.354 0.000 1.000 155 T CA 0.325 62.621 62.100 0.328 0.000 0.977 155 T CB 1.160 70.126 68.868 0.163 0.000 0.979 155 T HN 2.583 nan 8.240 nan 0.000 0.446 156 G N 3.048 112.113 108.800 0.442 0.000 2.622 156 G HA2 -0.396 3.564 3.960 0.001 0.000 0.307 156 G HA3 -0.396 3.564 3.960 0.001 0.000 0.307 156 G C 1.175 176.308 174.900 0.389 0.000 1.226 156 G CA 1.478 46.788 45.100 0.350 0.000 0.997 156 G HN 1.964 nan 8.290 nan 0.000 0.551 157 T N -0.626 114.099 114.554 0.285 0.000 3.098 157 T HA 0.271 4.622 4.350 0.001 0.000 0.266 157 T C 2.309 177.153 174.700 0.240 0.000 1.145 157 T CA 1.441 63.700 62.100 0.264 0.000 1.092 157 T CB -0.340 68.692 68.868 0.274 0.000 0.908 157 T HN 1.720 nan 8.240 nan 0.000 0.526 158 G N 1.288 110.218 108.800 0.218 0.000 2.586 158 G HA2 -0.057 3.903 3.960 0.001 0.000 0.215 158 G HA3 -0.057 3.903 3.960 0.001 0.000 0.215 158 G C 1.208 176.096 174.900 -0.019 0.000 1.128 158 G CA 0.346 45.518 45.100 0.121 0.000 0.774 158 G HN 0.545 nan 8.290 nan 0.000 0.543 159 I N 1.319 121.831 120.570 -0.097 0.000 2.567 159 I HA -0.007 4.164 4.170 0.001 0.000 0.257 159 I C 2.777 178.738 176.117 -0.261 0.000 1.184 159 I CA 0.768 61.861 61.300 -0.345 0.000 1.451 159 I CB -0.166 37.540 38.000 -0.490 0.000 1.089 159 I HN 0.176 nan 8.210 nan 0.000 0.441 160 A N 1.963 124.703 122.820 -0.133 0.000 1.851 160 A HA -0.121 4.200 4.320 0.001 0.000 0.216 160 A C 0.155 177.518 177.584 -0.369 0.000 1.195 160 A CA 2.138 54.061 52.037 -0.191 0.000 0.622 160 A CB -2.288 16.674 19.000 -0.062 0.000 0.831 160 A HN 0.423 nan 8.150 nan 0.000 0.444 161 P HA -0.164 nan 4.420 nan 0.000 0.218 161 P C 1.404 177.996 177.300 -1.181 0.000 1.149 161 P CA 1.298 63.995 63.100 -0.671 0.000 0.817 161 P CB -0.286 31.154 31.700 -0.433 0.000 0.785 162 M N -0.312 118.848 119.600 -0.733 0.000 2.159 162 M HA -0.106 4.375 4.480 0.001 0.000 0.263 162 M C 2.406 178.382 176.300 -0.540 0.000 1.063 162 M CA 1.445 56.416 55.300 -0.547 0.000 1.110 162 M CB -1.857 30.581 32.600 -0.269 0.000 1.374 162 M HN -0.023 nan 8.290 nan 0.000 0.411 163 R N 0.518 120.627 120.500 -0.652 0.000 2.081 163 R HA -0.149 4.192 4.340 0.001 0.000 0.235 163 R C 2.302 178.149 176.300 -0.754 0.000 1.131 163 R CA 2.196 57.745 56.100 -0.919 0.000 0.960 163 R CB -0.270 29.246 30.300 -1.307 0.000 0.856 163 R HN 0.571 nan 8.270 nan 0.000 0.436 164 T N -1.571 112.585 114.554 -0.664 0.000 2.821 164 T HA -0.142 4.208 4.350 0.001 0.000 0.267 164 T C 1.659 176.203 174.700 -0.260 0.000 1.046 164 T CA 1.102 62.937 62.100 -0.443 0.000 1.139 164 T CB -0.417 68.205 68.868 -0.411 0.000 0.871 164 T HN 0.240 nan 8.240 nan 0.000 0.454 165 Y N 1.561 121.683 120.300 -0.296 0.000 2.184 165 Y HA 0.286 4.837 4.550 0.001 0.000 0.290 165 Y C 2.507 178.249 175.900 -0.262 0.000 1.129 165 Y CA -0.272 57.627 58.100 -0.334 0.000 1.144 165 Y CB -1.079 37.115 38.460 -0.444 0.000 0.995 165 Y HN 0.180 nan 8.280 nan 0.000 0.513 166 L N -1.973 119.243 121.223 -0.012 0.000 2.093 166 L HA -0.218 4.123 4.340 0.001 0.000 0.208 166 L C 2.458 179.470 176.870 0.238 0.000 1.085 166 L CA 1.120 55.999 54.840 0.064 0.000 0.755 166 L CB -0.518 41.602 42.059 0.102 0.000 0.904 166 L HN 0.388 nan 8.230 nan 0.000 0.435 167 W N 0.379 121.578 121.300 -0.169 0.000 2.381 167 W HA -0.185 4.475 4.660 0.001 0.000 0.301 167 W C 2.845 179.309 176.519 -0.092 0.000 1.205 167 W CA 0.534 57.814 57.345 -0.108 0.000 1.285 167 W CB -0.073 29.322 29.460 -0.110 0.000 1.133 167 W HN 0.171 nan 8.180 nan 0.000 0.521 168 R N 0.460 121.037 120.500 0.128 0.000 2.081 168 R HA -0.182 4.159 4.340 0.001 0.000 0.235 168 R C 2.134 178.432 176.300 -0.004 0.000 1.131 168 R CA 1.729 57.859 56.100 0.049 0.000 0.960 168 R CB -0.473 29.805 30.300 -0.037 0.000 0.856 168 R HN 0.125 nan 8.270 nan 0.000 0.436 169 M N -0.969 118.501 119.600 -0.217 0.000 2.132 169 M HA -0.054 4.426 4.480 0.001 0.000 0.263 169 M C 0.868 176.713 176.300 -0.759 0.000 1.065 169 M CA 1.597 56.507 55.300 -0.651 0.000 1.122 169 M CB 0.182 31.880 32.600 -1.503 0.000 1.365 169 M HN 0.133 nan 8.290 nan 0.000 0.411 170 F N -1.289 118.538 119.950 -0.204 0.000 2.834 170 F HA 0.262 4.790 4.527 0.001 0.000 0.332 170 F C 0.554 176.254 175.800 -0.166 0.000 1.056 170 F CA -0.565 57.237 58.000 -0.331 0.000 1.178 170 F CB 0.228 38.966 39.000 -0.436 0.000 1.037 170 F HN -0.316 nan 8.300 nan 0.000 0.580 171 K N 1.888 122.272 120.400 -0.026 0.000 2.401 171 K HA 0.006 4.327 4.320 0.001 0.000 0.278 171 K C 0.544 177.146 176.600 0.004 0.000 1.018 171 K CA 0.217 56.452 56.287 -0.086 0.000 0.981 171 K CB 0.725 33.128 32.500 -0.162 0.000 0.933 171 K HN 0.030 nan 8.250 nan 0.000 0.477 172 D N 2.275 122.683 120.400 0.012 0.000 2.116 172 D HA -0.182 4.459 4.640 0.001 0.000 0.193 172 D C 1.529 177.837 176.300 0.014 0.000 0.998 172 D CA 1.832 55.852 54.000 0.034 0.000 0.836 172 D CB 0.152 40.963 40.800 0.019 0.000 0.951 172 D HN 0.653 nan 8.370 nan 0.000 0.449 173 A N 0.802 123.619 122.820 -0.005 0.000 1.968 173 A HA -0.134 4.187 4.320 0.001 0.000 0.217 173 A C 2.030 179.604 177.584 -0.016 0.000 1.169 173 A CA 1.040 53.070 52.037 -0.013 0.000 0.638 173 A CB -0.177 18.815 19.000 -0.013 0.000 0.812 173 A HN 0.042 nan 8.150 nan 0.000 0.446 174 E N 0.268 120.476 120.200 0.013 0.000 2.047 174 E HA -0.149 4.201 4.350 0.001 0.000 0.191 174 E C 2.204 178.829 176.600 0.042 0.000 0.987 174 E CA 0.908 57.337 56.400 0.048 0.000 0.799 174 E CB -0.350 29.405 29.700 0.091 0.000 0.752 174 E HN 0.589 nan 8.360 nan 0.000 0.449 175 R N 0.474 120.997 120.500 0.037 0.000 2.105 175 R HA -0.085 4.256 4.340 0.001 0.000 0.239 175 R C 2.277 178.593 176.300 0.026 0.000 1.135 175 R CA 1.198 57.321 56.100 0.039 0.000 0.967 175 R CB -0.301 30.028 30.300 0.049 0.000 0.861 175 R HN 0.084 nan 8.270 nan 0.000 0.442 176 A N 0.935 123.760 122.820 0.008 0.000 1.969 176 A HA -0.002 4.319 4.320 0.001 0.000 0.218 176 A C 2.226 179.793 177.584 -0.028 0.000 1.169 176 A CA 1.460 53.493 52.037 -0.007 0.000 0.635 176 A CB -0.269 18.722 19.000 -0.014 0.000 0.810 176 A HN 0.374 nan 8.150 nan 0.000 0.445 177 A N -0.522 122.263 122.820 -0.059 0.000 2.072 177 A HA 0.082 4.402 4.320 0.001 0.000 0.216 177 A C 0.593 178.154 177.584 -0.039 0.000 1.156 177 A CA 0.415 52.375 52.037 -0.128 0.000 0.701 177 A CB -0.049 18.736 19.000 -0.358 0.000 0.816 177 A HN 0.417 nan 8.150 nan 0.000 0.458 178 N N 0.114 118.836 118.700 0.036 0.000 2.976 178 N HA 0.250 4.991 4.740 0.001 0.000 0.255 178 N C -2.482 173.078 175.510 0.084 0.000 1.312 178 N CA -1.380 51.730 53.050 0.101 0.000 0.897 178 N CB 0.941 39.532 38.487 0.173 0.000 1.184 178 N HN 0.057 nan 8.380 nan 0.000 0.497 179 P HA -0.141 nan 4.420 nan 0.000 0.216 179 P C 0.557 177.887 177.300 0.050 0.000 1.150 179 P CA 1.447 64.571 63.100 0.039 0.000 0.843 179 P CB 0.419 32.135 31.700 0.027 0.000 0.787 180 E N -3.266 116.978 120.200 0.074 0.000 2.479 180 E HA -0.013 4.338 4.350 0.001 0.000 0.193 180 E C -0.109 176.582 176.600 0.151 0.000 1.049 180 E CA 0.011 56.462 56.400 0.084 0.000 0.870 180 E CB -0.087 29.657 29.700 0.073 0.000 0.944 180 E HN 0.286 nan 8.360 nan 0.000 0.492 181 Y N 2.074 122.377 120.300 0.005 0.000 2.681 181 Y HA 0.177 4.728 4.550 0.001 0.000 0.347 181 Y C -1.017 174.887 175.900 0.006 0.000 1.029 181 Y CA -0.882 57.221 58.100 0.005 0.000 1.279 181 Y CB 0.597 39.052 38.460 -0.008 0.000 1.096 181 Y HN -0.196 nan 8.280 nan 0.000 0.580 182 Q N 6.076 125.720 119.800 -0.260 0.000 2.466 182 Q HA 0.159 4.500 4.340 0.001 0.000 0.242 182 Q C -0.907 174.869 176.000 -0.374 0.000 1.046 182 Q CA -0.668 54.992 55.803 -0.239 0.000 0.841 182 Q CB 1.249 29.926 28.738 -0.102 0.000 1.193 182 Q HN 0.695 nan 8.270 nan 0.000 0.508 183 F N 3.598 123.142 119.950 -0.677 0.000 2.578 183 F HA -0.017 4.511 4.527 0.001 0.000 0.376 183 F C 1.004 176.627 175.800 -0.295 0.000 1.085 183 F CA 0.573 58.175 58.000 -0.663 0.000 1.260 183 F CB 0.540 39.070 39.000 -0.783 0.000 1.095 183 F HN 0.365 nan 8.300 nan 0.000 0.573 184 K N 3.684 123.504 120.400 -0.967 0.000 2.533 184 K HA 0.374 4.694 4.320 0.001 0.000 0.202 184 K C 0.634 176.831 176.600 -0.672 0.000 1.096 184 K CA -0.058 55.876 56.287 -0.588 0.000 1.056 184 K CB 0.306 32.634 32.500 -0.285 0.000 0.890 184 K HN 0.673 nan 8.250 nan 0.000 0.552 185 G N 1.248 109.211 108.800 -1.394 0.000 2.531 185 G HA2 0.330 4.290 3.960 0.001 0.000 0.253 185 G HA3 0.330 4.290 3.960 0.001 0.000 0.253 185 G C -1.197 173.695 174.900 -0.014 0.000 1.439 185 G CA -0.507 44.240 45.100 -0.587 0.000 1.056 185 G HN 0.184 nan 8.290 nan 0.000 0.555 186 F N 0.998 121.090 119.950 0.236 0.000 2.507 186 F HA 0.606 5.133 4.527 0.001 0.000 0.325 186 F C 0.110 176.233 175.800 0.538 0.000 1.116 186 F CA -1.302 56.926 58.000 0.380 0.000 0.930 186 F CB 2.042 41.167 39.000 0.207 0.000 1.146 186 F HN 0.490 nan 8.300 nan 0.000 0.447 187 S N 5.076 120.680 115.700 -0.160 0.000 2.513 187 S HA 0.637 5.108 4.470 0.001 0.000 0.299 187 S C -1.834 172.547 174.600 -0.365 0.000 1.087 187 S CA -0.593 57.550 58.200 -0.095 0.000 1.012 187 S CB 1.851 65.171 63.200 0.199 0.000 1.044 187 S HN 0.759 nan 8.310 nan 0.000 0.485 188 W N 4.132 125.248 121.300 -0.306 0.000 2.687 188 W HA 0.551 5.211 4.660 0.001 0.000 0.328 188 W C -2.143 174.369 176.519 -0.010 0.000 1.012 188 W CA -1.826 55.364 57.345 -0.258 0.000 1.262 188 W CB 1.344 30.703 29.460 -0.169 0.000 1.331 188 W HN 0.721 nan 8.180 nan 0.000 0.433 189 L N 7.290 128.754 121.223 0.401 0.000 2.264 189 L HA 0.604 4.945 4.340 0.001 0.000 0.289 189 L C -1.098 175.899 176.870 0.212 0.000 1.044 189 L CA -0.420 54.599 54.840 0.297 0.000 0.807 189 L CB 1.293 43.612 42.059 0.434 0.000 1.192 189 L HN 0.088 nan 8.230 nan 0.000 0.425 190 V N 6.501 126.462 119.914 0.079 0.000 2.347 190 V HA 0.404 4.524 4.120 0.001 0.000 0.280 190 V C -0.675 175.586 176.094 0.279 0.000 1.021 190 V CA -0.432 61.931 62.300 0.105 0.000 0.847 190 V CB 0.938 32.713 31.823 -0.079 0.000 0.990 190 V HN 0.607 nan 8.190 nan 0.000 0.444 191 F N 4.128 124.185 119.950 0.178 0.000 2.499 191 F HA 0.816 5.344 4.527 0.001 0.000 0.333 191 F C 0.355 176.282 175.800 0.211 0.000 1.138 191 F CA -1.563 56.564 58.000 0.212 0.000 0.945 191 F CB 1.652 40.829 39.000 0.294 0.000 1.181 191 F HN 0.517 nan 8.300 nan 0.000 0.435 192 G N 5.559 114.510 108.800 0.250 0.000 2.370 192 G HA2 0.598 4.559 3.960 0.001 0.000 0.317 192 G HA3 0.598 4.559 3.960 0.001 0.000 0.317 192 G C -1.397 173.418 174.900 -0.142 0.000 1.162 192 G CA -0.489 44.637 45.100 0.042 0.000 0.922 192 G HN 0.960 nan 8.290 nan 0.000 0.454 193 V N 0.278 120.045 119.914 -0.246 0.000 3.159 193 V HA 0.722 4.842 4.120 0.001 0.000 0.308 193 V C -2.230 173.781 176.094 -0.138 0.000 1.190 193 V CA -2.020 60.141 62.300 -0.232 0.000 1.037 193 V CB 2.257 33.819 31.823 -0.435 0.000 1.060 193 V HN 0.400 nan 8.190 nan 0.000 0.437 194 P HA 0.087 nan 4.420 nan 0.000 0.221 194 P C 0.558 177.805 177.300 -0.090 0.000 1.155 194 P CA 1.581 64.646 63.100 -0.057 0.000 0.812 194 P CB 0.157 31.851 31.700 -0.009 0.000 0.801 195 T N -5.919 108.567 114.554 -0.113 0.000 2.865 195 T HA 0.371 4.721 4.350 0.001 0.000 0.294 195 T C 0.948 175.550 174.700 -0.163 0.000 1.119 195 T CA -0.364 61.668 62.100 -0.113 0.000 1.007 195 T CB 1.081 69.904 68.868 -0.076 0.000 1.225 195 T HN -0.320 nan 8.240 nan 0.000 0.515 196 T N 1.906 116.370 114.554 -0.150 0.000 2.746 196 T HA 0.048 4.398 4.350 0.001 0.000 0.267 196 T C -1.071 173.544 174.700 -0.142 0.000 1.039 196 T CA 1.668 63.660 62.100 -0.180 0.000 1.142 196 T CB -1.351 67.442 68.868 -0.126 0.000 0.866 196 T HN 0.536 nan 8.240 nan 0.000 0.444 197 P HA -0.028 nan 4.420 nan 0.000 0.218 197 P C 0.719 177.969 177.300 -0.084 0.000 1.146 197 P CA 1.077 64.133 63.100 -0.073 0.000 0.813 197 P CB -0.183 31.486 31.700 -0.051 0.000 0.778 198 N N -1.300 117.334 118.700 -0.110 0.000 2.398 198 N HA 0.086 4.826 4.740 0.001 0.000 0.188 198 N C 0.163 175.578 175.510 -0.158 0.000 1.122 198 N CA -0.086 52.898 53.050 -0.111 0.000 0.866 198 N CB -0.383 38.040 38.487 -0.106 0.000 0.970 198 N HN 0.122 nan 8.380 nan 0.000 0.462 199 I N 2.344 122.794 120.570 -0.200 0.000 2.573 199 I HA -0.036 4.135 4.170 0.001 0.000 0.295 199 I C -0.174 175.971 176.117 0.047 0.000 1.141 199 I CA -0.007 61.181 61.300 -0.188 0.000 1.364 199 I CB -0.192 37.637 38.000 -0.285 0.000 1.447 199 I HN -0.002 nan 8.210 nan 0.000 0.571 200 L N 7.838 129.176 121.223 0.191 0.000 2.499 200 L HA -0.001 4.339 4.340 0.001 0.000 0.273 200 L C 0.199 177.168 176.870 0.166 0.000 1.195 200 L CA -0.156 54.703 54.840 0.031 0.000 0.882 200 L CB -0.414 41.678 42.059 0.056 0.000 1.133 200 L HN 0.578 nan 8.230 nan 0.000 0.483 201 Y N 0.754 121.166 120.300 0.186 0.000 3.929 201 Y HA -0.331 4.219 4.550 0.001 0.000 0.225 201 Y C 1.672 177.733 175.900 0.270 0.000 1.200 201 Y CA 0.974 59.202 58.100 0.213 0.000 1.791 201 Y CB -1.918 36.673 38.460 0.218 0.000 1.561 201 Y HN 0.632 nan 8.280 nan 0.000 0.657 202 K N 0.680 121.258 120.400 0.296 0.000 2.020 202 K HA -0.288 4.033 4.320 0.001 0.000 0.212 202 K C 1.597 178.360 176.600 0.271 0.000 1.050 202 K CA 2.339 58.797 56.287 0.284 0.000 0.929 202 K CB -0.026 32.557 32.500 0.139 0.000 0.714 202 K HN 0.462 nan 8.250 nan 0.000 0.443 203 E N 0.586 120.905 120.200 0.199 0.000 2.077 203 E HA -0.172 4.179 4.350 0.001 0.000 0.193 203 E C 1.849 178.540 176.600 0.152 0.000 0.989 203 E CA 1.693 58.184 56.400 0.151 0.000 0.800 203 E CB 0.034 29.797 29.700 0.105 0.000 0.746 203 E HN 0.429 nan 8.360 nan 0.000 0.452 204 E N -0.114 120.202 120.200 0.194 0.000 2.158 204 E HA -0.056 4.295 4.350 0.001 0.000 0.191 204 E C 2.036 178.698 176.600 0.103 0.000 0.982 204 E CA 0.392 56.848 56.400 0.093 0.000 0.823 204 E CB -0.008 29.744 29.700 0.087 0.000 0.766 204 E HN 0.206 nan 8.360 nan 0.000 0.468 205 L N 1.026 122.433 121.223 0.306 0.000 2.056 205 L HA -0.184 4.157 4.340 0.001 0.000 0.207 205 L C 2.211 179.294 176.870 0.354 0.000 1.078 205 L CA 1.256 56.321 54.840 0.375 0.000 0.749 205 L CB -0.275 42.098 42.059 0.524 0.000 0.901 205 L HN 0.126 nan 8.230 nan 0.000 0.433 206 E N -0.273 120.095 120.200 0.280 0.000 2.208 206 E HA -0.234 4.117 4.350 0.001 0.000 0.193 206 E C 1.954 178.633 176.600 0.131 0.000 0.988 206 E CA 0.849 57.372 56.400 0.205 0.000 0.828 206 E CB 0.048 29.864 29.700 0.193 0.000 0.763 206 E HN 0.510 nan 8.360 nan 0.000 0.478 207 E N 1.382 121.640 120.200 0.097 0.000 2.106 207 E HA -0.171 4.180 4.350 0.001 0.000 0.192 207 E C 2.035 178.652 176.600 0.027 0.000 0.984 207 E CA 0.715 57.138 56.400 0.038 0.000 0.806 207 E CB -0.019 29.683 29.700 0.003 0.000 0.750 207 E HN 0.221 nan 8.360 nan 0.000 0.458 208 I N 0.994 121.579 120.570 0.026 0.000 2.252 208 I HA -0.253 3.917 4.170 0.001 0.000 0.245 208 I C 2.870 179.054 176.117 0.111 0.000 1.102 208 I CA 1.262 62.555 61.300 -0.011 0.000 1.385 208 I CB -0.316 37.540 38.000 -0.239 0.000 1.064 208 I HN 0.286 nan 8.210 nan 0.000 0.414 209 Q N 0.536 120.509 119.800 0.289 0.000 2.170 209 Q HA -0.292 4.049 4.340 0.001 0.000 0.203 209 Q C 2.172 178.214 176.000 0.070 0.000 0.976 209 Q CA 1.593 57.530 55.803 0.223 0.000 0.858 209 Q CB 0.078 28.860 28.738 0.073 0.000 0.907 209 Q HN 0.416 nan 8.270 nan 0.000 0.433 210 Q N 0.706 120.535 119.800 0.047 0.000 2.123 210 Q HA -0.151 4.190 4.340 0.001 0.000 0.199 210 Q C 1.633 177.606 176.000 -0.044 0.000 0.966 210 Q CA 1.875 57.679 55.803 0.000 0.000 0.845 210 Q CB 0.132 28.871 28.738 0.003 0.000 0.907 210 Q HN 0.391 nan 8.270 nan 0.000 0.439 211 K N -1.991 118.371 120.400 -0.064 0.000 2.314 211 K HA -0.040 4.280 4.320 0.001 0.000 0.198 211 K C -0.313 176.027 176.600 -0.432 0.000 1.045 211 K CA 0.592 56.742 56.287 -0.228 0.000 0.988 211 K CB 0.317 32.673 32.500 -0.240 0.000 0.783 211 K HN 0.128 nan 8.250 nan 0.000 0.484 212 Y N 1.608 121.859 120.300 -0.081 0.000 2.470 212 Y HA 0.272 4.822 4.550 0.001 0.000 0.352 212 Y C -2.018 173.865 175.900 -0.029 0.000 0.967 212 Y CA -2.328 55.729 58.100 -0.072 0.000 1.121 212 Y CB 1.439 39.755 38.460 -0.241 0.000 1.149 212 Y HN 0.009 nan 8.280 nan 0.000 0.641 213 P HA -0.114 nan 4.420 nan 0.000 0.223 213 P C 0.455 177.803 177.300 0.081 0.000 1.151 213 P CA 1.446 64.571 63.100 0.042 0.000 0.787 213 P CB 0.642 32.339 31.700 -0.006 0.000 0.788 214 D N -0.693 119.783 120.400 0.126 0.000 2.354 214 D HA 0.027 4.667 4.640 0.001 0.000 0.209 214 D C 1.042 177.527 176.300 0.308 0.000 1.015 214 D CA 0.570 54.654 54.000 0.141 0.000 0.867 214 D CB -0.109 40.745 40.800 0.089 0.000 0.933 214 D HN 0.307 nan 8.370 nan 0.000 0.520 215 N N -0.988 117.948 118.700 0.392 0.000 2.210 215 N HA 0.077 4.817 4.740 0.001 0.000 0.203 215 N C -0.538 175.280 175.510 0.513 0.000 1.175 215 N CA -0.174 53.208 53.050 0.553 0.000 0.894 215 N CB 1.087 39.941 38.487 0.612 0.000 1.041 215 N HN -0.081 nan 8.380 nan 0.000 0.506 216 F N 1.608 121.597 119.950 0.065 0.000 2.562 216 F HA 0.486 5.014 4.527 0.001 0.000 0.319 216 F C -0.986 174.769 175.800 -0.074 0.000 1.154 216 F CA -1.310 56.610 58.000 -0.134 0.000 0.931 216 F CB 1.221 39.980 39.000 -0.403 0.000 1.198 216 F HN -0.304 nan 8.300 nan 0.000 0.444 217 R N 5.929 125.998 120.500 -0.719 0.000 2.514 217 R HA 0.743 5.083 4.340 0.001 0.000 0.301 217 R C -2.132 173.594 176.300 -0.957 0.000 0.962 217 R CA -0.896 54.758 56.100 -0.743 0.000 0.882 217 R CB 1.573 31.462 30.300 -0.687 0.000 1.143 217 R HN 0.715 nan 8.270 nan 0.000 0.452 218 L N 3.239 124.020 121.223 -0.738 0.000 2.349 218 L HA 0.497 4.838 4.340 0.001 0.000 0.278 218 L C -1.379 175.302 176.870 -0.314 0.000 0.996 218 L CA 0.140 54.669 54.840 -0.517 0.000 0.825 218 L CB 2.236 43.997 42.059 -0.497 0.000 1.243 218 L HN 0.643 nan 8.230 nan 0.000 0.412 219 T N 4.632 119.134 114.554 -0.087 0.000 2.812 219 T HA 0.532 4.883 4.350 0.001 0.000 0.282 219 T C -1.134 173.596 174.700 0.050 0.000 0.990 219 T CA -0.168 61.929 62.100 -0.005 0.000 0.960 219 T CB 0.641 69.654 68.868 0.242 0.000 0.948 219 T HN 0.228 nan 8.240 nan 0.000 0.438 220 Y N 1.258 121.642 120.300 0.141 0.000 2.361 220 Y HA 0.640 5.190 4.550 0.001 0.000 0.332 220 Y C 0.334 176.275 175.900 0.068 0.000 1.101 220 Y CA -1.803 56.353 58.100 0.094 0.000 1.137 220 Y CB 1.265 39.755 38.460 0.049 0.000 1.207 220 Y HN 0.739 nan 8.280 nan 0.000 0.463 221 A N 4.737 127.680 122.820 0.204 0.000 2.360 221 A HA 0.696 5.016 4.320 0.001 0.000 0.309 221 A C -0.900 176.675 177.584 -0.014 0.000 1.311 221 A CA -0.551 51.539 52.037 0.088 0.000 0.805 221 A CB -0.456 18.601 19.000 0.096 0.000 1.144 221 A HN 0.733 nan 8.150 nan 0.000 0.486 222 I N 3.268 123.807 120.570 -0.050 0.000 2.371 222 I HA 0.127 4.297 4.170 0.001 0.000 0.282 222 I C 1.516 177.541 176.117 -0.153 0.000 1.031 222 I CA -0.325 60.907 61.300 -0.114 0.000 1.180 222 I CB 1.673 39.608 38.000 -0.108 0.000 1.336 222 I HN 0.755 nan 8.210 nan 0.000 0.467 223 S N 5.337 120.910 115.700 -0.212 0.000 2.382 223 S HA -0.097 4.374 4.470 0.001 0.000 0.228 223 S C 1.733 176.216 174.600 -0.195 0.000 1.027 223 S CA 0.670 58.667 58.200 -0.338 0.000 0.991 223 S CB -0.053 62.882 63.200 -0.442 0.000 0.823 223 S HN 0.566 nan 8.310 nan 0.000 0.469 224 R N 1.181 121.612 120.500 -0.115 0.000 2.313 224 R HA 0.296 4.637 4.340 0.001 0.000 0.199 224 R C 0.879 177.142 176.300 -0.062 0.000 0.958 224 R CA 0.498 56.556 56.100 -0.071 0.000 1.047 224 R CB -0.398 29.874 30.300 -0.046 0.000 0.955 224 R HN 0.687 nan 8.270 nan 0.000 0.481 225 E N -0.350 119.806 120.200 -0.073 0.000 2.571 225 E HA 0.119 4.470 4.350 0.001 0.000 0.222 225 E C -0.276 176.297 176.600 -0.044 0.000 0.904 225 E CA 0.060 56.429 56.400 -0.051 0.000 1.157 225 E CB 0.913 30.583 29.700 -0.050 0.000 1.158 225 E HN 0.177 nan 8.360 nan 0.000 0.540 226 Q N 0.583 120.345 119.800 -0.063 0.000 2.389 226 Q HA 0.407 4.748 4.340 0.001 0.000 0.277 226 Q C -1.016 174.941 176.000 -0.071 0.000 1.082 226 Q CA -0.965 54.809 55.803 -0.049 0.000 0.810 226 Q CB 2.215 30.934 28.738 -0.032 0.000 1.374 226 Q HN -0.228 nan 8.270 nan 0.000 0.422 227 K N 1.803 122.177 120.400 -0.044 0.000 2.259 227 K HA 0.348 4.669 4.320 0.001 0.000 0.252 227 K C -0.405 176.180 176.600 -0.026 0.000 0.936 227 K CA -0.772 55.489 56.287 -0.043 0.000 0.810 227 K CB 1.331 33.817 32.500 -0.023 0.000 1.143 227 K HN 0.714 nan 8.250 nan 0.000 0.427 228 N N 0.975 119.661 118.700 -0.022 0.000 2.317 228 N HA 0.154 4.894 4.740 0.001 0.000 0.245 228 N C -2.066 173.446 175.510 0.003 0.000 1.294 228 N CA -1.102 51.947 53.050 -0.001 0.000 0.924 228 N CB -0.202 38.295 38.487 0.017 0.000 1.186 228 N HN 0.126 nan 8.380 nan 0.000 0.495 229 P HA -0.060 nan 4.420 nan 0.000 0.225 229 P C 0.310 177.614 177.300 0.006 0.000 1.148 229 P CA 1.222 64.324 63.100 0.003 0.000 0.779 229 P CB 0.156 31.855 31.700 -0.001 0.000 0.780 230 Q N -1.854 117.952 119.800 0.011 0.000 2.360 230 Q HA 0.315 4.656 4.340 0.001 0.000 0.202 230 Q C 1.443 177.452 176.000 0.014 0.000 0.915 230 Q CA 0.761 56.572 55.803 0.014 0.000 0.943 230 Q CB -0.409 28.341 28.738 0.020 0.000 1.064 230 Q HN 0.176 nan 8.270 nan 0.000 0.511 231 G N -0.901 107.906 108.800 0.011 0.000 2.175 231 G HA2 -0.215 3.746 3.960 0.001 0.000 0.244 231 G HA3 -0.215 3.746 3.960 0.001 0.000 0.244 231 G C 0.453 175.360 174.900 0.011 0.000 0.982 231 G CA -0.345 44.760 45.100 0.008 0.000 0.641 231 G HN 0.592 nan 8.290 nan 0.000 0.527 232 G N -0.475 108.338 108.800 0.021 0.000 2.580 232 G HA2 0.549 4.509 3.960 0.001 0.000 0.278 232 G HA3 0.549 4.509 3.960 0.001 0.000 0.278 232 G C 0.325 175.219 174.900 -0.010 0.000 1.212 232 G CA -0.570 44.550 45.100 0.035 0.000 0.939 232 G HN 0.517 nan 8.290 nan 0.000 0.513 233 R N -0.722 119.757 120.500 -0.034 0.000 2.623 233 R HA 0.084 4.424 4.340 0.001 0.000 0.271 233 R C 0.289 176.345 176.300 -0.406 0.000 1.043 233 R CA -0.262 55.702 56.100 -0.227 0.000 1.083 233 R CB 0.445 30.565 30.300 -0.301 0.000 0.974 233 R HN 0.441 nan 8.270 nan 0.000 0.436 234 M N 3.558 122.922 119.600 -0.393 0.000 2.184 234 M HA 0.135 4.615 4.480 0.001 0.000 0.351 234 M C -1.533 174.465 176.300 -0.505 0.000 1.395 234 M CA 0.600 55.722 55.300 -0.296 0.000 1.117 234 M CB 0.192 32.709 32.600 -0.138 0.000 1.708 234 M HN 0.350 nan 8.290 nan 0.000 0.468 235 Y N 3.355 123.675 120.300 0.034 0.000 2.659 235 Y HA 0.400 4.950 4.550 0.000 0.000 0.333 235 Y C 0.995 176.926 175.900 0.053 0.000 1.064 235 Y CA -0.863 57.259 58.100 0.037 0.000 1.141 235 Y CB 0.734 39.213 38.460 0.030 0.000 1.316 235 Y HN 0.686 nan 8.280 nan 0.000 0.509 236 I N 0.981 121.700 120.570 0.249 0.000 2.335 236 I HA -0.300 3.871 4.170 0.001 0.000 0.251 236 I C 2.112 178.311 176.117 0.135 0.000 1.129 236 I CA 1.550 62.952 61.300 0.169 0.000 1.402 236 I CB -0.117 37.980 38.000 0.162 0.000 1.069 236 I HN 0.773 nan 8.210 nan 0.000 0.424 237 Q N -0.024 119.862 119.800 0.142 0.000 2.167 237 Q HA -0.231 4.109 4.340 0.001 0.000 0.202 237 Q C 1.254 177.309 176.000 0.091 0.000 0.970 237 Q CA 1.560 57.424 55.803 0.102 0.000 0.855 237 Q CB -0.658 28.134 28.738 0.089 0.000 0.911 237 Q HN 0.554 nan 8.270 nan 0.000 0.438 238 D N 0.875 121.344 120.400 0.115 0.000 2.144 238 D HA -0.078 4.563 4.640 0.001 0.000 0.200 238 D C 2.032 178.373 176.300 0.069 0.000 0.978 238 D CA 0.689 54.738 54.000 0.082 0.000 0.833 238 D CB 0.014 40.864 40.800 0.083 0.000 0.961 238 D HN 0.187 nan 8.370 nan 0.000 0.470 239 R N 0.730 121.292 120.500 0.103 0.000 2.090 239 R HA -0.015 4.326 4.340 0.001 0.000 0.228 239 R C 2.435 178.834 176.300 0.164 0.000 1.110 239 R CA 0.272 56.467 56.100 0.157 0.000 0.973 239 R CB -0.877 29.538 30.300 0.193 0.000 0.869 239 R HN 0.148 nan 8.270 nan 0.000 0.440 240 V N 1.272 121.234 119.914 0.080 0.000 2.427 240 V HA -0.186 3.934 4.120 0.001 0.000 0.248 240 V C 2.510 178.618 176.094 0.022 0.000 1.051 240 V CA 1.768 64.084 62.300 0.027 0.000 1.048 240 V CB -0.759 31.070 31.823 0.010 0.000 0.666 240 V HN 0.284 nan 8.190 nan 0.000 0.456 241 A N -0.405 122.425 122.820 0.016 0.000 1.898 241 A HA -0.253 4.067 4.320 0.001 0.000 0.216 241 A C 2.294 179.857 177.584 -0.034 0.000 1.181 241 A CA 1.833 53.865 52.037 -0.009 0.000 0.620 241 A CB -0.495 18.504 19.000 -0.002 0.000 0.819 241 A HN 0.597 nan 8.150 nan 0.000 0.442 242 E N -0.893 119.267 120.200 -0.067 0.000 2.153 242 E HA -0.224 4.126 4.350 0.001 0.000 0.194 242 E C 0.610 177.011 176.600 -0.331 0.000 0.988 242 E CA 1.247 57.521 56.400 -0.209 0.000 0.811 242 E CB -0.085 29.449 29.700 -0.278 0.000 0.746 242 E HN 0.846 nan 8.360 nan 0.000 0.466 243 H N -1.559 117.559 119.070 0.081 0.000 2.486 243 H HA 0.349 4.906 4.556 0.001 0.000 0.284 243 H C 1.046 176.428 175.328 0.090 0.000 1.103 243 H CA 0.223 56.356 56.048 0.142 0.000 1.089 243 H CB 1.034 30.931 29.762 0.226 0.000 1.603 243 H HN 0.192 nan 8.280 nan 0.000 0.557 244 A N 0.523 123.397 122.820 0.090 0.000 1.902 244 A HA -0.200 4.120 4.320 0.001 0.000 0.217 244 A C 1.721 179.371 177.584 0.109 0.000 1.181 244 A CA 1.932 53.997 52.037 0.047 0.000 0.623 244 A CB -0.103 18.882 19.000 -0.025 0.000 0.818 244 A HN 0.304 nan 8.150 nan 0.000 0.443 245 D N -0.412 120.065 120.400 0.128 0.000 2.097 245 D HA -0.150 4.491 4.640 0.001 0.000 0.195 245 D C 2.199 178.637 176.300 0.230 0.000 0.989 245 D CA 1.542 55.651 54.000 0.183 0.000 0.827 245 D CB -0.507 40.373 40.800 0.134 0.000 0.966 245 D HN 0.625 nan 8.370 nan 0.000 0.456 246 Q N -0.019 119.933 119.800 0.253 0.000 2.096 246 Q HA -0.093 4.247 4.340 0.001 0.000 0.204 246 Q C 2.475 178.676 176.000 0.336 0.000 0.982 246 Q CA 0.844 56.835 55.803 0.313 0.000 0.850 246 Q CB -0.109 28.918 28.738 0.481 0.000 0.901 246 Q HN 0.295 nan 8.270 nan 0.000 0.422 247 L N -0.520 120.877 121.223 0.289 0.000 2.109 247 L HA -0.142 4.198 4.340 0.001 0.000 0.207 247 L C 2.248 179.226 176.870 0.179 0.000 1.086 247 L CA 0.817 55.775 54.840 0.195 0.000 0.760 247 L CB -0.506 41.565 42.059 0.020 0.000 0.910 247 L HN 0.506 nan 8.230 nan 0.000 0.437 248 W N 1.218 122.505 121.300 -0.021 0.000 2.381 248 W HA -0.210 4.451 4.660 0.002 0.000 0.301 248 W C 2.155 178.673 176.519 -0.002 0.000 1.205 248 W CA 1.269 58.562 57.345 -0.086 0.000 1.285 248 W CB -0.054 29.317 29.460 -0.149 0.000 1.133 248 W HN 0.244 nan 8.180 nan 0.000 0.521 249 Q N 0.700 120.406 119.800 -0.156 0.000 2.124 249 Q HA -0.216 4.124 4.340 0.001 0.000 0.202 249 Q C 2.421 178.331 176.000 -0.150 0.000 0.977 249 Q CA 2.064 57.732 55.803 -0.225 0.000 0.850 249 Q CB -0.514 28.209 28.738 -0.025 0.000 0.901 249 Q HN 0.370 nan 8.270 nan 0.000 0.429 250 L N -0.032 121.199 121.223 0.013 0.000 2.056 250 L HA -0.159 4.181 4.340 0.001 0.000 0.207 250 L C 2.212 179.123 176.870 0.068 0.000 1.078 250 L CA 0.875 55.779 54.840 0.108 0.000 0.749 250 L CB -0.283 41.949 42.059 0.287 0.000 0.901 250 L HN 0.250 nan 8.230 nan 0.000 0.433 251 I N -0.293 120.292 120.570 0.023 0.000 2.493 251 I HA -0.259 3.911 4.170 0.001 0.000 0.254 251 I C 2.348 178.465 176.117 -0.001 0.000 1.160 251 I CA 1.141 62.501 61.300 0.101 0.000 1.445 251 I CB -0.187 37.946 38.000 0.221 0.000 1.086 251 I HN 0.196 nan 8.210 nan 0.000 0.433 252 K N 0.345 120.551 120.400 -0.323 0.000 2.283 252 K HA -0.113 4.208 4.320 0.001 0.000 0.202 252 K C 0.931 177.512 176.600 -0.033 0.000 1.048 252 K CA 0.227 56.343 56.287 -0.285 0.000 0.948 252 K CB -0.274 31.897 32.500 -0.550 0.000 0.742 252 K HN 0.234 nan 8.250 nan 0.000 0.458 253 N N 2.242 120.940 118.700 -0.003 0.000 2.454 253 N HA -0.096 4.645 4.740 0.001 0.000 0.260 253 N C 0.898 176.458 175.510 0.082 0.000 1.218 253 N CA 0.360 53.440 53.050 0.050 0.000 0.904 253 N CB 1.064 39.598 38.487 0.079 0.000 1.065 253 N HN 0.211 nan 8.380 nan 0.000 0.462 254 Q N 2.757 122.599 119.800 0.070 0.000 2.291 254 Q HA -0.105 4.235 4.340 0.001 0.000 0.206 254 Q C 0.333 176.382 176.000 0.081 0.000 0.976 254 Q CA 1.288 57.127 55.803 0.061 0.000 0.875 254 Q CB 0.040 28.807 28.738 0.048 0.000 0.927 254 Q HN 0.502 nan 8.270 nan 0.000 0.450 255 K N 0.586 121.059 120.400 0.122 0.000 2.358 255 K HA 0.166 4.487 4.320 0.001 0.000 0.197 255 K C -0.255 176.520 176.600 0.290 0.000 1.025 255 K CA 0.040 56.443 56.287 0.193 0.000 1.104 255 K CB 0.919 33.520 32.500 0.170 0.000 0.855 255 K HN 0.080 nan 8.250 nan 0.000 0.531 256 T N 1.406 116.098 114.554 0.230 0.000 2.832 256 T HA 0.167 4.517 4.350 0.001 0.000 0.296 256 T C -0.572 174.284 174.700 0.259 0.000 0.968 256 T CA -0.035 62.238 62.100 0.288 0.000 1.107 256 T CB 0.505 69.518 68.868 0.242 0.000 0.916 256 T HN 0.104 nan 8.240 nan 0.000 0.517 257 H N 0.773 119.969 119.070 0.210 0.000 2.569 257 H HA 0.567 5.124 4.556 0.001 0.000 0.357 257 H C 0.002 175.389 175.328 0.099 0.000 1.153 257 H CA -0.359 55.784 56.048 0.158 0.000 1.193 257 H CB 1.470 31.341 29.762 0.182 0.000 1.602 257 H HN 0.476 nan 8.280 nan 0.000 0.523 258 T N 2.681 117.246 114.554 0.019 0.000 2.841 258 T HA 0.416 4.767 4.350 0.001 0.000 0.283 258 T C -1.157 173.242 174.700 -0.502 0.000 1.000 258 T CA -0.687 61.317 62.100 -0.160 0.000 0.977 258 T CB 0.533 69.221 68.868 -0.301 0.000 0.979 258 T HN 0.330 nan 8.240 nan 0.000 0.446 259 Y N 1.758 121.966 120.300 -0.154 0.000 2.376 259 Y HA 0.641 5.192 4.550 0.001 0.000 0.340 259 Y C -0.032 175.787 175.900 -0.136 0.000 0.965 259 Y CA -1.205 56.827 58.100 -0.113 0.000 1.078 259 Y CB 1.246 39.705 38.460 -0.002 0.000 1.193 259 Y HN 0.452 nan 8.280 nan 0.000 0.452 260 I N 3.451 123.998 120.570 -0.038 0.000 2.436 260 I HA 0.520 4.691 4.170 0.001 0.000 0.289 260 I C -0.959 175.180 176.117 0.036 0.000 1.010 260 I CA -0.627 60.661 61.300 -0.021 0.000 1.098 260 I CB 1.636 39.594 38.000 -0.069 0.000 1.266 260 I HN 0.607 nan 8.210 nan 0.000 0.434 261 C N 4.674 123.997 119.300 0.037 0.000 2.985 261 C HA 0.966 5.427 4.460 0.001 0.000 0.314 261 C C 0.012 174.977 174.990 -0.042 0.000 1.215 261 C CA 0.364 59.396 59.018 0.023 0.000 1.414 261 C CB 0.945 28.730 27.740 0.075 0.000 1.842 261 C HN 1.117 nan 8.230 nan 0.000 0.477 262 G N 3.272 111.930 108.800 -0.237 0.000 2.369 262 G HA2 0.223 4.183 3.960 0.001 0.000 0.295 262 G HA3 0.223 4.183 3.960 0.001 0.000 0.295 262 G C -1.619 172.798 174.900 -0.805 0.000 1.298 262 G CA -0.857 44.017 45.100 -0.377 0.000 0.940 262 G HN 0.934 nan 8.290 nan 0.000 0.536 263 L N 0.805 121.704 121.223 -0.541 0.000 2.485 263 L HA 0.287 4.627 4.340 0.001 0.000 0.275 263 L C 1.560 178.290 176.870 -0.233 0.000 1.207 263 L CA -0.317 54.289 54.840 -0.390 0.000 0.855 263 L CB 0.281 42.265 42.059 -0.126 0.000 1.114 263 L HN 0.532 nan 8.230 nan 0.000 0.485 264 R N 1.526 121.924 120.500 -0.169 0.000 2.758 264 R HA 0.200 4.540 4.340 0.001 0.000 0.263 264 R C 1.048 177.310 176.300 -0.063 0.000 1.010 264 R CA 0.925 56.971 56.100 -0.089 0.000 1.114 264 R CB 0.017 30.290 30.300 -0.047 0.000 0.985 264 R HN 0.956 nan 8.270 nan 0.000 0.439 265 G N 1.057 109.835 108.800 -0.036 0.000 2.260 265 G HA2 -0.230 3.731 3.960 0.001 0.000 0.179 265 G HA3 -0.230 3.731 3.960 0.001 0.000 0.179 265 G C 0.710 175.598 174.900 -0.019 0.000 1.002 265 G CA 0.211 45.292 45.100 -0.033 0.000 0.677 265 G HN 0.586 nan 8.290 nan 0.000 0.486 266 M N -0.256 119.343 119.600 -0.002 0.000 2.334 266 M HA 0.363 4.844 4.480 0.001 0.000 0.266 266 M C 1.772 178.112 176.300 0.068 0.000 1.082 266 M CA 1.773 57.090 55.300 0.027 0.000 1.141 266 M CB -0.597 32.025 32.600 0.036 0.000 1.380 266 M HN 0.198 nan 8.290 nan 0.000 0.440 267 E N 1.447 121.699 120.200 0.086 0.000 2.150 267 E HA -0.166 4.185 4.350 0.001 0.000 0.193 267 E C 1.988 178.673 176.600 0.142 0.000 0.985 267 E CA 1.242 57.732 56.400 0.151 0.000 0.814 267 E CB -0.094 29.706 29.700 0.167 0.000 0.752 267 E HN 0.638 nan 8.360 nan 0.000 0.466 268 E N 0.372 120.625 120.200 0.089 0.000 2.051 268 E HA -0.170 4.180 4.350 0.001 0.000 0.192 268 E C 2.161 178.805 176.600 0.073 0.000 0.991 268 E CA 1.284 57.728 56.400 0.073 0.000 0.799 268 E CB -0.163 29.561 29.700 0.040 0.000 0.748 268 E HN 0.278 nan 8.360 nan 0.000 0.449 269 G N 0.844 109.681 108.800 0.061 0.000 2.408 269 G HA2 -0.202 3.759 3.960 0.001 0.000 0.217 269 G HA3 -0.202 3.759 3.960 0.001 0.000 0.217 269 G C 1.571 176.511 174.900 0.067 0.000 1.150 269 G CA 0.626 45.759 45.100 0.055 0.000 0.776 269 G HN 0.233 nan 8.290 nan 0.000 0.542 270 I N 0.914 121.545 120.570 0.101 0.000 2.226 270 I HA -0.124 4.046 4.170 0.001 0.000 0.245 270 I C 2.203 178.389 176.117 0.114 0.000 1.100 270 I CA 1.082 62.455 61.300 0.121 0.000 1.374 270 I CB -0.117 38.003 38.000 0.200 0.000 1.057 270 I HN 0.039 nan 8.210 nan 0.000 0.413 271 D N 1.030 121.542 120.400 0.186 0.000 2.117 271 D HA -0.118 4.523 4.640 0.001 0.000 0.198 271 D C 2.271 178.636 176.300 0.108 0.000 0.982 271 D CA 1.506 55.656 54.000 0.250 0.000 0.828 271 D CB -0.142 40.830 40.800 0.288 0.000 0.967 271 D HN 0.323 nan 8.370 nan 0.000 0.464 272 A N 1.031 123.889 122.820 0.063 0.000 1.933 272 A HA -0.050 4.270 4.320 0.001 0.000 0.218 272 A C 2.296 179.855 177.584 -0.040 0.000 1.175 272 A CA 2.149 54.197 52.037 0.018 0.000 0.628 272 A CB -0.596 18.416 19.000 0.019 0.000 0.814 272 A HN 0.237 nan 8.150 nan 0.000 0.444 273 A N -0.302 122.487 122.820 -0.052 0.000 1.873 273 A HA 0.019 4.339 4.320 0.001 0.000 0.215 273 A C 2.136 179.606 177.584 -0.190 0.000 1.186 273 A CA 1.417 53.401 52.037 -0.088 0.000 0.616 273 A CB -0.563 18.407 19.000 -0.050 0.000 0.823 273 A HN 0.454 nan 8.150 nan 0.000 0.442 274 L N -0.777 120.253 121.223 -0.322 0.000 2.217 274 L HA -0.100 4.241 4.340 0.001 0.000 0.211 274 L C 2.838 179.308 176.870 -0.667 0.000 1.107 274 L CA 1.205 55.656 54.840 -0.647 0.000 0.783 274 L CB -0.343 40.964 42.059 -1.253 0.000 0.919 274 L HN 0.480 nan 8.230 nan 0.000 0.442 275 S N -0.062 115.420 115.700 -0.364 0.000 2.368 275 S HA -0.159 4.312 4.470 0.001 0.000 0.224 275 S C 2.154 176.630 174.600 -0.206 0.000 1.029 275 S CA 1.267 59.386 58.200 -0.136 0.000 0.988 275 S CB -0.034 63.187 63.200 0.035 0.000 0.838 275 S HN 0.445 nan 8.310 nan 0.000 0.462 276 A N 1.071 123.783 122.820 -0.180 0.000 1.972 276 A HA 0.218 4.539 4.320 0.001 0.000 0.219 276 A C 2.370 179.823 177.584 -0.218 0.000 1.169 276 A CA 1.774 53.717 52.037 -0.158 0.000 0.635 276 A CB -1.150 17.788 19.000 -0.104 0.000 0.810 276 A HN 0.687 nan 8.150 nan 0.000 0.446 277 A N -0.091 122.552 122.820 -0.296 0.000 1.855 277 A HA 0.226 4.546 4.320 0.001 0.000 0.215 277 A C 2.515 179.706 177.584 -0.654 0.000 1.191 277 A CA 1.906 53.739 52.037 -0.340 0.000 0.613 277 A CB -1.074 17.777 19.000 -0.248 0.000 0.829 277 A HN 1.035 nan 8.150 nan 0.000 0.442 278 A N -0.126 122.046 122.820 -1.079 0.000 1.933 278 A HA 0.172 4.493 4.320 0.001 0.000 0.218 278 A C 2.439 179.652 177.584 -0.619 0.000 1.175 278 A CA 1.956 53.102 52.037 -1.484 0.000 0.628 278 A CB -0.945 17.119 19.000 -1.560 0.000 0.814 278 A HN 1.089 nan 8.150 nan 0.000 0.444 279 A N -0.111 122.479 122.820 -0.384 0.000 2.024 279 A HA -0.169 4.151 4.320 0.001 0.000 0.220 279 A C 2.019 179.519 177.584 -0.139 0.000 1.164 279 A CA 1.764 53.682 52.037 -0.198 0.000 0.643 279 A CB -0.417 18.498 19.000 -0.141 0.000 0.806 279 A HN 0.565 nan 8.150 nan 0.000 0.451 280 K N -0.453 119.856 120.400 -0.152 0.000 2.280 280 K HA -0.099 4.221 4.320 0.001 0.000 0.202 280 K C 0.745 177.330 176.600 -0.026 0.000 1.047 280 K CA 1.349 57.593 56.287 -0.072 0.000 0.942 280 K CB -0.029 32.438 32.500 -0.055 0.000 0.739 280 K HN 0.592 nan 8.250 nan 0.000 0.457 281 E N -0.550 119.634 120.200 -0.027 0.000 2.569 281 E HA 0.109 4.459 4.350 0.001 0.000 0.205 281 E C 0.122 176.744 176.600 0.037 0.000 1.006 281 E CA -0.098 56.333 56.400 0.051 0.000 0.985 281 E CB 1.072 30.876 29.700 0.173 0.000 1.060 281 E HN 0.364 nan 8.360 nan 0.000 0.460 282 G N 0.943 109.737 108.800 -0.010 0.000 2.160 282 G HA2 -0.268 3.693 3.960 0.001 0.000 0.251 282 G HA3 -0.268 3.693 3.960 0.001 0.000 0.251 282 G C 0.122 175.025 174.900 0.005 0.000 1.008 282 G CA 0.220 45.319 45.100 -0.001 0.000 0.724 282 G HN 0.204 nan 8.290 nan 0.000 0.514 283 V N 0.521 120.413 119.914 -0.038 0.000 2.459 283 V HA 0.687 4.808 4.120 0.001 0.000 0.295 283 V C 0.731 176.777 176.094 -0.079 0.000 1.029 283 V CA 0.153 62.440 62.300 -0.023 0.000 0.874 283 V CB 1.882 33.695 31.823 -0.017 0.000 0.985 283 V HN 0.503 nan 8.190 nan 0.000 0.438 284 T N 5.027 119.575 114.554 -0.009 0.000 2.747 284 T HA 0.073 4.424 4.350 0.001 0.000 0.301 284 T C 0.942 175.657 174.700 0.025 0.000 0.952 284 T CA -0.257 61.836 62.100 -0.012 0.000 0.983 284 T CB 0.014 68.874 68.868 -0.015 0.000 0.930 284 T HN 0.831 nan 8.240 nan 0.000 0.494 285 W N 4.496 125.681 121.300 -0.190 0.000 2.321 285 W HA -0.250 4.411 4.660 0.001 0.000 0.306 285 W C 1.963 178.421 176.519 -0.101 0.000 1.217 285 W CA 1.557 58.792 57.345 -0.184 0.000 1.257 285 W CB -0.452 28.855 29.460 -0.255 0.000 1.145 285 W HN 0.885 nan 8.180 nan 0.000 0.509 286 S N 0.244 115.758 115.700 -0.311 0.000 2.400 286 S HA -0.241 4.229 4.470 0.001 0.000 0.232 286 S C 1.298 175.671 174.600 -0.379 0.000 1.025 286 S CA 1.778 59.726 58.200 -0.420 0.000 0.993 286 S CB -0.711 62.368 63.200 -0.201 0.000 0.808 286 S HN 0.214 nan 8.310 nan 0.000 0.478 287 D N 0.122 120.389 120.400 -0.222 0.000 2.137 287 D HA 0.021 4.661 4.640 0.001 0.000 0.202 287 D C 1.659 177.859 176.300 -0.167 0.000 0.970 287 D CA 0.976 54.882 54.000 -0.157 0.000 0.837 287 D CB -0.575 40.188 40.800 -0.062 0.000 0.981 287 D HN 0.519 nan 8.370 nan 0.000 0.475 288 Y N 1.649 121.802 120.300 -0.246 0.000 2.181 288 Y HA -0.231 4.320 4.550 0.001 0.000 0.288 288 Y C 2.526 178.177 175.900 -0.415 0.000 1.146 288 Y CA 1.865 59.861 58.100 -0.173 0.000 1.164 288 Y CB 0.030 38.556 38.460 0.109 0.000 0.982 288 Y HN -0.055 nan 8.280 nan 0.000 0.515 289 Q N 0.213 119.558 119.800 -0.758 0.000 2.079 289 Q HA -0.227 4.114 4.340 0.001 0.000 0.200 289 Q C 2.098 177.715 176.000 -0.637 0.000 0.974 289 Q CA 1.715 56.850 55.803 -1.113 0.000 0.840 289 Q CB -0.073 27.544 28.738 -1.868 0.000 0.898 289 Q HN 0.428 nan 8.270 nan 0.000 0.430 290 K N 0.265 120.377 120.400 -0.480 0.000 2.063 290 K HA -0.177 4.143 4.320 0.001 0.000 0.208 290 K C 1.720 178.172 176.600 -0.247 0.000 1.048 290 K CA 1.696 57.801 56.287 -0.302 0.000 0.928 290 K CB 0.021 32.382 32.500 -0.232 0.000 0.713 290 K HN 0.292 nan 8.250 nan 0.000 0.442 291 D N 0.724 120.960 120.400 -0.275 0.000 2.117 291 D HA -0.115 4.526 4.640 0.001 0.000 0.198 291 D C 1.957 178.112 176.300 -0.241 0.000 0.982 291 D CA 0.874 54.724 54.000 -0.250 0.000 0.828 291 D CB -0.147 40.471 40.800 -0.304 0.000 0.967 291 D HN 0.125 nan 8.370 nan 0.000 0.464 292 L N 0.675 121.732 121.223 -0.277 0.000 2.012 292 L HA -0.206 4.135 4.340 0.001 0.000 0.210 292 L C 2.535 179.341 176.870 -0.106 0.000 1.073 292 L CA 1.255 55.998 54.840 -0.162 0.000 0.748 292 L CB -0.358 41.671 42.059 -0.050 0.000 0.891 292 L HN 0.005 nan 8.230 nan 0.000 0.431 293 K N 0.567 120.906 120.400 -0.102 0.000 2.032 293 K HA -0.275 4.046 4.320 0.001 0.000 0.209 293 K C 2.250 178.797 176.600 -0.089 0.000 1.048 293 K CA 1.836 58.088 56.287 -0.057 0.000 0.927 293 K CB -0.058 32.400 32.500 -0.070 0.000 0.712 293 K HN 0.088 nan 8.250 nan 0.000 0.441 294 K N -0.096 120.242 120.400 -0.103 0.000 2.097 294 K HA -0.121 4.200 4.320 0.001 0.000 0.206 294 K C 1.697 178.248 176.600 -0.082 0.000 1.049 294 K CA 1.359 57.594 56.287 -0.086 0.000 0.933 294 K CB -0.133 32.312 32.500 -0.092 0.000 0.717 294 K HN 0.222 nan 8.250 nan 0.000 0.442 295 A N 0.177 122.936 122.820 -0.102 0.000 2.209 295 A HA 0.138 4.458 4.320 0.001 0.000 0.212 295 A C 1.282 178.811 177.584 -0.091 0.000 1.158 295 A CA 0.941 52.923 52.037 -0.092 0.000 0.742 295 A CB -0.505 18.427 19.000 -0.115 0.000 0.790 295 A HN 0.580 nan 8.150 nan 0.000 0.472 296 G N -0.846 107.880 108.800 -0.124 0.000 2.160 296 G HA2 -0.254 3.707 3.960 0.001 0.000 0.244 296 G HA3 -0.254 3.707 3.960 0.001 0.000 0.244 296 G C 0.637 175.348 174.900 -0.315 0.000 1.022 296 G CA 0.461 45.465 45.100 -0.160 0.000 0.741 296 G HN 0.557 nan 8.290 nan 0.000 0.508 297 R N -1.397 118.879 120.500 -0.373 0.000 2.476 297 R HA 0.166 4.507 4.340 0.001 0.000 0.276 297 R C 0.124 176.284 176.300 -0.234 0.000 0.941 297 R CA -0.346 55.472 56.100 -0.470 0.000 1.088 297 R CB 0.727 30.753 30.300 -0.456 0.000 1.216 297 R HN 0.432 nan 8.270 nan 0.000 0.533 298 W N 2.024 123.048 121.300 -0.460 0.000 2.336 298 W HA 0.305 4.966 4.660 0.001 0.000 0.315 298 W C -1.478 174.834 176.519 -0.346 0.000 1.016 298 W CA -0.537 56.653 57.345 -0.258 0.000 1.318 298 W CB 0.765 30.155 29.460 -0.117 0.000 1.247 298 W HN 0.086 nan 8.180 nan 0.000 0.414 299 H N 3.121 121.874 119.070 -0.528 0.000 2.511 299 H HA 0.505 5.062 4.556 0.001 0.000 0.328 299 H C -0.464 174.688 175.328 -0.293 0.000 1.044 299 H CA -0.514 55.330 56.048 -0.341 0.000 1.212 299 H CB 2.012 31.499 29.762 -0.458 0.000 1.428 299 H HN -0.005 nan 8.280 nan 0.000 0.483 300 V N 1.923 121.844 119.914 0.011 0.000 2.638 300 V HA 0.742 4.863 4.120 0.001 0.000 0.306 300 V C -0.507 175.643 176.094 0.093 0.000 1.052 300 V CA -0.833 61.488 62.300 0.035 0.000 0.885 300 V CB 1.810 33.680 31.823 0.079 0.000 0.999 300 V HN 0.940 nan 8.190 nan 0.000 0.424 301 A N 3.066 125.946 122.820 0.099 0.000 2.605 301 A HA 0.781 5.102 4.320 0.001 0.000 0.293 301 A C -0.090 177.557 177.584 0.104 0.000 1.216 301 A CA -0.306 51.807 52.037 0.127 0.000 0.742 301 A CB 1.027 20.124 19.000 0.162 0.000 1.170 301 A HN 0.919 nan 8.150 nan 0.000 0.443 302 T N -0.579 114.007 114.554 0.053 0.000 2.932 302 T HA 0.901 5.251 4.350 0.001 0.000 0.289 302 T C -0.357 174.344 174.700 0.001 0.000 1.039 302 T CA -0.545 61.486 62.100 -0.116 0.000 1.024 302 T CB 1.367 70.172 68.868 -0.104 0.000 1.090 302 T HN 1.234 nan 8.240 nan 0.000 0.496 303 Y N 0.000 120.304 120.300 0.007 0.000 2.660 303 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 303 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 303 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758