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 1gqh_1_A DATA FIRST_RESID 2 DATA SEQUENCE TSSLIVEDAP DHVRPYVIRH YSHARAVTVD TQLYRFYVTG PSSGYAFTLM DATA SEQUENCE GTNAPHSDAL GVLPHIHQKH YENFYCNKGS FQLWAQSGNE TQQTRVLSSG DATA SEQUENCE DYGSVPRNVT HTFQIQDPDT EMTGVIVPGG FEDLFYYLGT NATDTTHTPY DATA SEQUENCE IPSXXXXXXX XGPDSSTIST LQSFDVYAEL SFTPRTDTVN GTAPANTVWH DATA SEQUENCE TGANALASTA GDPYFIANGW GPKYLNSQYG YQIVAPFVTA TQAQDTNYTL DATA SEQUENCE STISMSTTPS TVTVPTWSFP GACAFQVQEG RVVVQIGDYA ATELGSGDVA DATA SEQUENCE FIPGGVEFKY YSEAYFSKVL FVSSGSDGLD QNLVNGGEEW SSVSFPADW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.747 174.700 0.078 0.000 1.109 2 T CA 0.000 62.133 62.100 0.054 0.000 1.349 2 T CB 0.000 68.901 68.868 0.055 0.000 0.612 3 S N 0.025 115.792 115.700 0.111 0.000 2.575 3 S HA 0.517 4.987 4.470 0.000 0.000 0.215 3 S C 0.897 175.648 174.600 0.251 0.000 0.966 3 S CA 0.089 58.396 58.200 0.177 0.000 0.911 3 S CB -0.197 63.104 63.200 0.169 0.000 0.780 3 S HN 0.852 nan 8.310 nan 0.000 0.514 4 S N 1.384 117.183 115.700 0.164 0.000 2.564 4 S HA 0.260 4.730 4.470 0.000 0.000 0.278 4 S C 1.210 175.782 174.600 -0.048 0.000 1.333 4 S CA -0.516 57.771 58.200 0.145 0.000 1.048 4 S CB 1.106 64.362 63.200 0.093 0.000 0.900 4 S HN 0.422 nan 8.310 nan 0.000 0.505 5 L N 3.387 124.446 121.223 -0.274 0.000 2.021 5 L HA -0.061 4.279 4.340 0.000 0.000 0.215 5 L C 0.584 177.368 176.870 -0.144 0.000 1.074 5 L CA 1.801 56.362 54.840 -0.465 0.000 0.760 5 L CB -0.358 41.432 42.059 -0.449 0.000 0.889 5 L HN 0.638 nan 8.230 nan 0.000 0.433 6 I N 0.279 120.814 120.570 -0.059 0.000 2.416 6 I HA 0.211 4.381 4.170 0.000 0.000 0.288 6 I C -0.253 175.873 176.117 0.014 0.000 1.051 6 I CA -0.467 60.833 61.300 0.000 0.000 1.375 6 I CB 0.787 38.792 38.000 0.008 0.000 1.407 6 I HN -0.104 nan 8.210 nan 0.000 0.516 7 V N 3.055 122.991 119.914 0.036 0.000 3.001 7 V HA 0.511 4.631 4.120 0.000 0.000 0.314 7 V C 0.238 176.365 176.094 0.053 0.000 1.099 7 V CA -0.650 61.654 62.300 0.007 0.000 0.989 7 V CB 2.262 34.024 31.823 -0.101 0.000 1.040 7 V HN 0.660 nan 8.190 nan 0.000 0.434 8 E N 0.402 120.638 120.200 0.061 0.000 2.364 8 E HA 0.236 4.586 4.350 0.000 0.000 0.196 8 E C -0.371 176.308 176.600 0.132 0.000 0.990 8 E CA 0.415 56.891 56.400 0.127 0.000 0.886 8 E CB 0.538 30.326 29.700 0.147 0.000 0.866 8 E HN 0.863 nan 8.360 nan 0.000 0.493 9 D N 0.339 120.771 120.400 0.055 0.000 2.738 9 D HA 0.395 5.035 4.640 0.000 0.000 0.237 9 D C -0.601 175.629 176.300 -0.116 0.000 1.123 9 D CA -0.480 53.535 54.000 0.025 0.000 0.856 9 D CB 2.362 43.193 40.800 0.053 0.000 1.552 9 D HN -0.083 nan 8.370 nan 0.000 0.480 10 A N 2.709 125.443 122.820 -0.143 0.000 2.540 10 A HA 0.301 4.621 4.320 0.000 0.000 0.239 10 A C -2.110 175.237 177.584 -0.396 0.000 1.061 10 A CA -0.453 51.348 52.037 -0.394 0.000 0.758 10 A CB -0.427 18.445 19.000 -0.212 0.000 0.991 10 A HN 0.270 nan 8.150 nan 0.000 0.502 11 P HA 0.061 nan 4.420 nan 0.000 0.271 11 P C -0.030 177.110 177.300 -0.267 0.000 1.238 11 P CA 0.128 62.989 63.100 -0.399 0.000 0.794 11 P CB 0.432 31.788 31.700 -0.573 0.000 0.959 12 D N -1.258 119.084 120.400 -0.096 0.000 2.340 12 D HA -0.010 4.630 4.640 0.000 0.000 0.217 12 D C 0.436 176.778 176.300 0.069 0.000 1.081 12 D CA 0.390 54.384 54.000 -0.010 0.000 0.842 12 D CB -0.423 40.403 40.800 0.043 0.000 0.934 12 D HN 0.530 nan 8.370 nan 0.000 0.511 13 H N -2.615 116.403 119.070 -0.087 0.000 2.960 13 H HA 0.453 5.010 4.556 0.000 0.000 0.323 13 H C -1.269 174.038 175.328 -0.035 0.000 1.326 13 H CA -1.079 54.940 56.048 -0.049 0.000 1.124 13 H CB 0.573 30.331 29.762 -0.007 0.000 1.853 13 H HN -0.233 nan 8.280 nan 0.000 0.536 14 V N 2.361 122.293 119.914 0.030 0.000 2.470 14 V HA 0.334 4.454 4.120 0.000 0.000 0.276 14 V C 0.339 176.487 176.094 0.090 0.000 1.040 14 V CA 0.242 62.575 62.300 0.055 0.000 1.008 14 V CB -0.094 31.808 31.823 0.132 0.000 0.990 14 V HN 0.863 nan 8.190 nan 0.000 0.477 15 R N 4.329 124.916 120.500 0.144 0.000 2.709 15 R HA 0.539 4.879 4.340 0.000 0.000 0.270 15 R C -3.385 173.107 176.300 0.320 0.000 1.038 15 R CA -1.832 54.377 56.100 0.181 0.000 0.872 15 R CB 1.078 31.411 30.300 0.054 0.000 1.259 15 R HN 0.300 nan 8.270 nan 0.000 0.473 16 P HA 0.153 nan 4.420 nan 0.000 0.271 16 P C -1.537 175.836 177.300 0.121 0.000 1.216 16 P CA 0.040 63.205 63.100 0.109 0.000 0.776 16 P CB 0.130 31.902 31.700 0.119 0.000 0.881 17 Y N -0.791 119.457 120.300 -0.087 0.000 2.702 17 Y HA 0.662 5.212 4.550 0.000 0.000 0.336 17 Y C -2.074 173.743 175.900 -0.138 0.000 1.203 17 Y CA -1.367 56.637 58.100 -0.160 0.000 1.072 17 Y CB 0.389 38.784 38.460 -0.110 0.000 1.327 17 Y HN 0.106 nan 8.280 nan 0.000 0.456 18 V N 3.386 123.320 119.914 0.033 0.000 2.604 18 V HA 0.594 4.714 4.120 0.000 0.000 0.305 18 V C -0.922 175.246 176.094 0.123 0.000 1.043 18 V CA -0.791 61.482 62.300 -0.045 0.000 0.888 18 V CB 1.913 33.681 31.823 -0.091 0.000 0.995 18 V HN 0.809 nan 8.190 nan 0.000 0.429 19 I N 4.519 125.141 120.570 0.085 0.000 2.478 19 I HA 0.560 4.730 4.170 0.000 0.000 0.287 19 I C -0.108 176.021 176.117 0.021 0.000 1.042 19 I CA -0.646 60.736 61.300 0.136 0.000 1.067 19 I CB 1.227 39.406 38.000 0.297 0.000 1.233 19 I HN 0.539 nan 8.210 nan 0.000 0.431 20 R N 5.141 125.668 120.500 0.045 0.000 2.694 20 R HA 0.145 4.485 4.340 0.000 0.000 0.268 20 R C -0.057 176.268 176.300 0.041 0.000 1.061 20 R CA -0.274 55.836 56.100 0.016 0.000 1.133 20 R CB 0.176 30.501 30.300 0.042 0.000 1.020 20 R HN 0.693 nan 8.270 nan 0.000 0.475 21 H N 1.855 120.814 119.070 -0.185 0.000 3.094 21 H HA -0.144 4.412 4.556 0.000 0.000 0.320 21 H C 0.019 175.288 175.328 -0.098 0.000 1.000 21 H CA 0.502 56.343 56.048 -0.346 0.000 1.413 21 H CB 0.183 29.658 29.762 -0.480 0.000 1.405 21 H HN 0.492 nan 8.280 nan 0.000 0.586 22 Y N 0.303 120.724 120.300 0.202 0.000 4.798 22 Y HA -0.315 4.235 4.550 0.000 0.000 0.237 22 Y C 1.000 177.068 175.900 0.279 0.000 1.017 22 Y CA 0.523 58.697 58.100 0.124 0.000 2.010 22 Y CB -2.325 36.112 38.460 -0.039 0.000 1.582 22 Y HN 0.410 nan 8.280 nan 0.000 0.621 23 S N 0.255 116.211 115.700 0.427 0.000 2.569 23 S HA -0.062 4.408 4.470 0.000 0.000 0.274 23 S C 1.594 176.400 174.600 0.342 0.000 1.353 23 S CA 0.135 58.583 58.200 0.412 0.000 1.023 23 S CB 0.461 63.848 63.200 0.312 0.000 0.876 23 S HN 0.621 nan 8.310 nan 0.000 0.540 24 H N 2.113 121.306 119.070 0.205 0.000 2.289 24 H HA -0.198 4.358 4.556 0.000 0.000 0.296 24 H C 1.294 176.640 175.328 0.030 0.000 1.091 24 H CA 1.585 57.656 56.048 0.039 0.000 1.274 24 H CB -0.476 29.282 29.762 -0.006 0.000 1.364 24 H HN 0.885 nan 8.280 nan 0.000 0.490 25 A N 0.848 123.649 122.820 -0.031 0.000 2.560 25 A HA -0.266 4.054 4.320 0.000 0.000 0.299 25 A C 0.726 178.230 177.584 -0.134 0.000 1.484 25 A CA 1.337 53.319 52.037 -0.092 0.000 0.749 25 A CB -2.115 16.758 19.000 -0.211 0.000 1.072 25 A HN 0.819 nan 8.150 nan 0.000 0.426 26 R N -3.611 116.776 120.500 -0.189 0.000 3.322 26 R HA -0.212 4.128 4.340 0.000 0.000 0.253 26 R C 0.590 176.859 176.300 -0.053 0.000 0.987 26 R CA 0.739 56.796 56.100 -0.072 0.000 0.666 26 R CB -2.388 28.003 30.300 0.151 0.000 1.072 26 R HN 2.115 nan 8.270 nan 0.000 0.447 27 A N 0.683 123.179 122.820 -0.540 0.000 2.540 27 A HA 0.367 4.687 4.320 0.000 0.000 0.239 27 A C 0.803 178.421 177.584 0.056 0.000 1.061 27 A CA 0.374 52.279 52.037 -0.220 0.000 0.758 27 A CB 0.468 19.290 19.000 -0.295 0.000 0.991 27 A HN 0.519 nan 8.150 nan 0.000 0.502 28 V N 0.207 120.229 119.914 0.180 0.000 3.078 28 V HA 0.928 5.048 4.120 0.000 0.000 0.311 28 V C -0.188 176.044 176.094 0.231 0.000 1.138 28 V CA -0.056 62.375 62.300 0.220 0.000 1.007 28 V CB 1.696 33.701 31.823 0.304 0.000 1.045 28 V HN 1.318 nan 8.190 nan 0.000 0.432 29 T N -0.029 114.641 114.554 0.192 0.000 2.918 29 T HA 0.815 5.166 4.350 0.000 0.000 0.286 29 T C -0.706 174.125 174.700 0.217 0.000 1.026 29 T CA -0.776 61.445 62.100 0.203 0.000 1.031 29 T CB 1.680 70.621 68.868 0.121 0.000 1.046 29 T HN 1.057 nan 8.240 nan 0.000 0.479 30 V N 3.471 123.549 119.914 0.273 0.000 2.380 30 V HA 0.346 4.466 4.120 0.000 0.000 0.286 30 V C -0.041 176.148 176.094 0.159 0.000 1.015 30 V CA -0.331 62.101 62.300 0.220 0.000 0.834 30 V CB 0.396 32.409 31.823 0.317 0.000 1.009 30 V HN 1.140 nan 8.190 nan 0.000 0.428 31 D N 3.013 123.466 120.400 0.090 0.000 3.771 31 D HA -0.281 4.359 4.640 0.000 0.000 0.145 31 D C 1.688 178.017 176.300 0.049 0.000 0.892 31 D CA 2.385 56.418 54.000 0.055 0.000 1.080 31 D CB -0.716 40.110 40.800 0.043 0.000 0.498 31 D HN 0.776 nan 8.370 nan 0.000 0.499 32 T N -1.551 113.015 114.554 0.021 0.000 3.100 32 T HA 0.111 4.461 4.350 0.000 0.000 0.253 32 T C 0.858 175.517 174.700 -0.070 0.000 1.118 32 T CA 0.502 62.586 62.100 -0.026 0.000 1.058 32 T CB 0.067 68.891 68.868 -0.073 0.000 0.953 32 T HN 0.313 nan 8.240 nan 0.000 0.515 33 Q N 0.910 120.701 119.800 -0.016 0.000 2.259 33 Q HA 0.641 4.981 4.340 0.000 0.000 0.249 33 Q C -1.063 174.880 176.000 -0.095 0.000 0.914 33 Q CA -0.479 55.260 55.803 -0.108 0.000 0.904 33 Q CB 2.044 30.750 28.738 -0.055 0.000 1.213 33 Q HN 0.369 nan 8.270 nan 0.000 0.428 34 L N 3.093 124.180 121.223 -0.226 0.000 2.349 34 L HA 0.483 4.823 4.340 0.000 0.000 0.278 34 L C -1.693 174.967 176.870 -0.349 0.000 0.996 34 L CA -0.770 53.995 54.840 -0.124 0.000 0.825 34 L CB 0.804 42.858 42.059 -0.008 0.000 1.243 34 L HN 0.637 nan 8.230 nan 0.000 0.412 35 Y N 4.000 124.186 120.300 -0.189 0.000 2.387 35 Y HA 0.613 5.163 4.550 0.000 0.000 0.336 35 Y C -0.050 175.428 175.900 -0.703 0.000 1.067 35 Y CA -0.653 57.158 58.100 -0.481 0.000 1.114 35 Y CB 1.681 39.811 38.460 -0.550 0.000 1.208 35 Y HN 0.440 nan 8.280 nan 0.000 0.458 36 R N 2.050 122.033 120.500 -0.862 0.000 2.750 36 R HA 0.542 4.882 4.340 0.000 0.000 0.281 36 R C -1.882 173.570 176.300 -1.414 0.000 0.972 36 R CA -0.939 54.580 56.100 -0.969 0.000 0.912 36 R CB 1.683 31.523 30.300 -0.766 0.000 1.187 36 R HN 0.493 nan 8.270 nan 0.000 0.464 37 F N 2.450 122.169 119.950 -0.385 0.000 2.359 37 F HA 0.300 4.827 4.527 0.000 0.000 0.370 37 F C 0.356 176.034 175.800 -0.204 0.000 1.077 37 F CA -0.684 57.162 58.000 -0.256 0.000 1.136 37 F CB 0.424 39.369 39.000 -0.091 0.000 1.387 37 F HN 0.552 nan 8.300 nan 0.000 0.468 38 Y N 0.748 121.088 120.300 0.067 0.000 2.200 38 Y HA 0.030 4.580 4.550 0.000 0.000 0.290 38 Y C 0.990 176.964 175.900 0.123 0.000 1.137 38 Y CA 0.390 58.539 58.100 0.082 0.000 1.163 38 Y CB -0.180 38.299 38.460 0.032 0.000 0.988 38 Y HN 0.105 nan 8.280 nan 0.000 0.518 39 V N 0.658 120.707 119.914 0.226 0.000 2.577 39 V HA 0.414 4.534 4.120 0.000 0.000 0.303 39 V C -0.040 176.067 176.094 0.021 0.000 1.042 39 V CA -0.764 61.585 62.300 0.082 0.000 0.872 39 V CB 1.729 33.600 31.823 0.079 0.000 0.998 39 V HN 0.229 nan 8.190 nan 0.000 0.423 40 T N 1.049 115.536 114.554 -0.111 0.000 2.927 40 T HA 0.598 4.948 4.350 0.000 0.000 0.286 40 T C 1.348 175.875 174.700 -0.287 0.000 1.040 40 T CA 0.109 62.133 62.100 -0.126 0.000 1.010 40 T CB 1.713 70.523 68.868 -0.096 0.000 1.177 40 T HN 0.725 nan 8.240 nan 0.000 0.546 41 G N 0.925 109.567 108.800 -0.263 0.000 2.545 41 G HA2 -0.083 3.877 3.960 0.000 0.000 0.217 41 G HA3 -0.083 3.877 3.960 0.000 0.000 0.217 41 G C -0.956 173.275 174.900 -1.114 0.000 1.218 41 G CA 0.974 45.752 45.100 -0.537 0.000 0.787 41 G HN 0.642 nan 8.290 nan 0.000 0.571 42 P HA -0.110 nan 4.420 nan 0.000 0.215 42 P C 2.421 179.466 177.300 -0.426 0.000 1.153 42 P CA 2.326 65.099 63.100 -0.546 0.000 0.853 42 P CB -0.223 31.372 31.700 -0.176 0.000 0.788 43 S N -0.785 114.671 115.700 -0.407 0.000 2.423 43 S HA -0.097 4.373 4.470 0.000 0.000 0.231 43 S C 1.856 176.081 174.600 -0.625 0.000 1.014 43 S CA 1.491 59.425 58.200 -0.443 0.000 0.965 43 S CB -1.342 61.602 63.200 -0.426 0.000 0.785 43 S HN 0.236 nan 8.310 nan 0.000 0.495 44 S N -0.310 114.985 115.700 -0.675 0.000 2.540 44 S HA 0.487 4.957 4.470 0.000 0.000 0.218 44 S C 1.350 175.751 174.600 -0.332 0.000 0.977 44 S CA 0.358 58.167 58.200 -0.652 0.000 0.918 44 S CB -0.383 62.278 63.200 -0.898 0.000 0.806 44 S HN 1.527 nan 8.310 nan 0.000 0.496 45 G N 0.975 109.561 108.800 -0.357 0.000 2.221 45 G HA2 -0.323 3.638 3.960 0.000 0.000 0.265 45 G HA3 -0.323 3.638 3.960 0.000 0.000 0.265 45 G C 0.244 175.088 174.900 -0.092 0.000 1.041 45 G CA 0.079 45.075 45.100 -0.173 0.000 0.807 45 G HN 0.839 nan 8.290 nan 0.000 0.502 46 Y N -4.485 115.752 120.300 -0.106 0.000 4.729 46 Y HA -0.284 4.267 4.550 0.000 0.000 0.239 46 Y C 2.211 178.056 175.900 -0.092 0.000 1.043 46 Y CA 1.290 59.343 58.100 -0.078 0.000 2.045 46 Y CB -1.877 36.568 38.460 -0.025 0.000 1.599 46 Y HN 1.085 nan 8.280 nan 0.000 0.655 47 A N -0.093 122.622 122.820 -0.176 0.000 1.872 47 A HA 0.336 4.656 4.320 0.000 0.000 0.214 47 A C 0.533 178.072 177.584 -0.075 0.000 1.187 47 A CA 2.076 54.016 52.037 -0.161 0.000 0.614 47 A CB -0.143 18.663 19.000 -0.322 0.000 0.826 47 A HN 0.745 nan 8.150 nan 0.000 0.442 48 F N -4.918 115.008 119.950 -0.039 0.000 2.817 48 F HA 0.624 5.151 4.527 0.000 0.000 0.317 48 F C -0.860 174.900 175.800 -0.067 0.000 1.168 48 F CA -1.036 56.913 58.000 -0.085 0.000 0.911 48 F CB 0.698 39.600 39.000 -0.163 0.000 1.337 48 F HN -0.267 nan 8.300 nan 0.000 0.464 49 T N 2.300 116.999 114.554 0.242 0.000 2.841 49 T HA 0.666 5.016 4.350 0.000 0.000 0.283 49 T C -1.509 173.310 174.700 0.197 0.000 1.000 49 T CA -0.502 61.705 62.100 0.179 0.000 0.977 49 T CB 1.624 70.578 68.868 0.142 0.000 0.979 49 T HN 0.808 nan 8.240 nan 0.000 0.446 50 L N 5.598 126.939 121.223 0.197 0.000 2.372 50 L HA 0.718 5.058 4.340 0.000 0.000 0.273 50 L C -0.810 176.156 176.870 0.159 0.000 0.989 50 L CA -0.684 54.243 54.840 0.144 0.000 0.841 50 L CB 0.735 42.878 42.059 0.140 0.000 1.225 50 L HN 0.755 nan 8.230 nan 0.000 0.414 51 M N 3.235 122.885 119.600 0.082 0.000 2.658 51 M HA 0.871 5.351 4.480 0.000 0.000 0.295 51 M C -0.682 175.599 176.300 -0.032 0.000 1.248 51 M CA -0.685 54.579 55.300 -0.060 0.000 0.843 51 M CB 2.143 34.647 32.600 -0.160 0.000 1.749 51 M HN 0.449 nan 8.290 nan 0.000 0.464 52 G N 0.479 109.184 108.800 -0.158 0.000 2.513 52 G HA2 0.683 4.644 3.960 0.000 0.000 0.317 52 G HA3 0.683 4.644 3.960 0.000 0.000 0.317 52 G C -1.479 173.292 174.900 -0.215 0.000 1.277 52 G CA -0.534 44.550 45.100 -0.027 0.000 0.955 52 G HN 0.713 nan 8.290 nan 0.000 0.484 53 T N 1.712 116.140 114.554 -0.209 0.000 2.792 53 T HA 0.469 4.820 4.350 0.000 0.000 0.280 53 T C -0.410 174.168 174.700 -0.204 0.000 0.990 53 T CA -0.517 61.329 62.100 -0.423 0.000 0.960 53 T CB 1.220 69.773 68.868 -0.525 0.000 0.939 53 T HN 0.478 nan 8.240 nan 0.000 0.439 54 N N 1.296 119.897 118.700 -0.165 0.000 2.321 54 N HA 0.807 5.548 4.740 0.000 0.000 0.299 54 N C -1.093 174.378 175.510 -0.065 0.000 1.048 54 N CA -0.579 52.500 53.050 0.048 0.000 0.836 54 N CB 1.937 40.555 38.487 0.218 0.000 1.269 54 N HN 0.871 nan 8.380 nan 0.000 0.486 55 A N 1.688 124.421 122.820 -0.145 0.000 2.599 55 A HA 0.657 4.977 4.320 0.000 0.000 0.294 55 A C -3.008 174.232 177.584 -0.574 0.000 1.055 55 A CA -1.026 50.699 52.037 -0.520 0.000 0.683 55 A CB 1.339 20.201 19.000 -0.230 0.000 1.278 55 A HN 0.437 nan 8.150 nan 0.000 0.412 56 P HA 0.298 nan 4.420 nan 0.000 0.282 56 P C -0.472 176.802 177.300 -0.045 0.000 1.287 56 P CA -0.210 62.714 63.100 -0.293 0.000 0.792 56 P CB 0.351 31.898 31.700 -0.255 0.000 1.163 57 H N -0.307 118.762 119.070 -0.002 0.000 3.001 57 H HA 0.246 4.803 4.556 0.000 0.000 0.334 57 H C -0.381 174.957 175.328 0.017 0.000 1.034 57 H CA 0.780 56.848 56.048 0.034 0.000 1.420 57 H CB 0.118 29.909 29.762 0.048 0.000 1.405 57 H HN 0.233 nan 8.280 nan 0.000 0.593 58 S N 2.795 118.135 115.700 -0.600 0.000 2.526 58 S HA 0.175 4.645 4.470 0.000 0.000 0.293 58 S C 0.026 174.291 174.600 -0.559 0.000 1.092 58 S CA -0.879 57.075 58.200 -0.411 0.000 0.980 58 S CB 1.123 64.209 63.200 -0.190 0.000 1.048 58 S HN 0.829 nan 8.310 nan 0.000 0.483 59 D N 2.346 122.608 120.400 -0.230 0.000 2.349 59 D HA 0.244 4.884 4.640 0.000 0.000 0.224 59 D C 0.538 176.800 176.300 -0.063 0.000 1.029 59 D CA 0.391 54.347 54.000 -0.073 0.000 0.879 59 D CB 0.412 41.252 40.800 0.066 0.000 0.906 59 D HN 0.531 nan 8.370 nan 0.000 0.528 60 A N 0.256 123.020 122.820 -0.095 0.000 2.354 60 A HA 0.563 4.883 4.320 0.000 0.000 0.321 60 A C 0.030 177.541 177.584 -0.121 0.000 1.125 60 A CA -0.635 51.348 52.037 -0.090 0.000 0.799 60 A CB 1.141 20.094 19.000 -0.079 0.000 1.293 60 A HN 0.057 nan 8.150 nan 0.000 0.452 61 L N 0.852 121.986 121.223 -0.148 0.000 2.529 61 L HA 0.093 4.433 4.340 0.000 0.000 0.287 61 L C 1.704 178.393 176.870 -0.302 0.000 1.241 61 L CA 0.483 55.193 54.840 -0.217 0.000 0.857 61 L CB 0.354 42.270 42.059 -0.238 0.000 1.113 61 L HN 0.976 nan 8.230 nan 0.000 0.504 62 G N 1.825 110.258 108.800 -0.611 0.000 2.813 62 G HA2 0.228 4.189 3.960 0.000 0.000 0.209 62 G HA3 0.228 4.189 3.960 0.000 0.000 0.209 62 G C 0.083 174.691 174.900 -0.486 0.000 1.150 62 G CA 0.343 44.968 45.100 -0.793 0.000 0.785 62 G HN 0.370 nan 8.290 nan 0.000 0.535 63 V N -0.711 118.991 119.914 -0.354 0.000 3.236 63 V HA 0.390 4.510 4.120 0.000 0.000 0.287 63 V C -1.218 174.842 176.094 -0.056 0.000 1.491 63 V CA -1.111 61.142 62.300 -0.077 0.000 1.037 63 V CB 1.846 33.761 31.823 0.153 0.000 1.160 63 V HN 0.065 nan 8.190 nan 0.000 0.453 64 L N 4.449 125.662 121.223 -0.016 0.000 2.436 64 L HA 0.436 4.776 4.340 0.000 0.000 0.265 64 L C -2.171 174.741 176.870 0.071 0.000 1.168 64 L CA -1.539 53.297 54.840 -0.008 0.000 0.815 64 L CB 1.082 43.132 42.059 -0.016 0.000 1.109 64 L HN 0.502 nan 8.230 nan 0.000 0.462 65 P HA 0.051 nan 4.420 nan 0.000 0.266 65 P C -1.242 175.997 177.300 -0.102 0.000 1.195 65 P CA 0.452 63.452 63.100 -0.167 0.000 0.768 65 P CB 0.385 32.009 31.700 -0.126 0.000 0.838 66 H N 1.082 119.924 119.070 -0.381 0.000 2.987 66 H HA 0.542 5.098 4.556 0.000 0.000 0.316 66 H C -1.211 173.898 175.328 -0.366 0.000 1.380 66 H CA -1.017 54.859 56.048 -0.286 0.000 1.160 66 H CB 0.438 30.062 29.762 -0.229 0.000 1.865 66 H HN 0.352 nan 8.280 nan 0.000 0.521 67 I N -0.895 119.600 120.570 -0.125 0.000 2.957 67 I HA 0.562 4.733 4.170 0.000 0.000 0.310 67 I C -1.046 175.074 176.117 0.004 0.000 1.063 67 I CA -1.028 60.200 61.300 -0.120 0.000 1.033 67 I CB 2.760 40.748 38.000 -0.020 0.000 1.230 67 I HN 0.456 nan 8.210 nan 0.000 0.447 68 H N 2.892 122.160 119.070 0.329 0.000 2.505 68 H HA 0.353 4.909 4.556 0.000 0.000 0.338 68 H C -0.523 174.934 175.328 0.215 0.000 1.057 68 H CA -0.479 55.780 56.048 0.352 0.000 1.202 68 H CB 2.270 32.185 29.762 0.255 0.000 1.466 68 H HN 0.716 nan 8.280 nan 0.000 0.499 69 Q N 1.173 121.171 119.800 0.330 0.000 2.302 69 Q HA 0.057 4.397 4.340 0.000 0.000 0.202 69 Q C 0.658 176.718 176.000 0.100 0.000 0.936 69 Q CA 0.738 56.600 55.803 0.097 0.000 0.886 69 Q CB 0.646 29.334 28.738 -0.083 0.000 0.986 69 Q HN 0.425 nan 8.270 nan 0.000 0.487 70 K N -0.473 120.018 120.400 0.151 0.000 2.438 70 K HA 0.171 4.491 4.320 0.000 0.000 0.206 70 K C -0.592 175.859 176.600 -0.249 0.000 1.081 70 K CA 0.069 56.326 56.287 -0.050 0.000 1.053 70 K CB 0.955 33.391 32.500 -0.106 0.000 0.908 70 K HN 0.136 nan 8.250 nan 0.000 0.556 71 H N -0.615 118.526 119.070 0.119 0.000 2.529 71 H HA 0.205 4.761 4.556 0.000 0.000 0.348 71 H C -1.536 173.830 175.328 0.063 0.000 1.079 71 H CA -0.687 55.380 56.048 0.032 0.000 1.198 71 H CB 1.163 30.813 29.762 -0.187 0.000 1.521 71 H HN -0.078 nan 8.280 nan 0.000 0.514 72 Y N 1.955 122.290 120.300 0.058 0.000 2.383 72 Y HA 0.250 4.801 4.550 0.000 0.000 0.344 72 Y C -0.035 175.842 175.900 -0.040 0.000 0.986 72 Y CA -0.714 57.420 58.100 0.056 0.000 1.175 72 Y CB 0.529 39.080 38.460 0.151 0.000 1.152 72 Y HN 0.666 nan 8.280 nan 0.000 0.511 73 E N 4.479 124.825 120.200 0.243 0.000 2.204 73 E HA 0.368 4.718 4.350 0.000 0.000 0.276 73 E C -1.023 175.625 176.600 0.080 0.000 0.974 73 E CA -0.649 55.751 56.400 -0.000 0.000 0.815 73 E CB 0.775 30.400 29.700 -0.124 0.000 1.119 73 E HN 0.648 nan 8.360 nan 0.000 0.393 74 N N 2.817 121.446 118.700 -0.119 0.000 2.249 74 N HA 0.334 5.074 4.740 0.000 0.000 0.296 74 N C -1.485 173.926 175.510 -0.165 0.000 1.051 74 N CA -0.444 52.626 53.050 0.033 0.000 0.815 74 N CB 1.301 39.941 38.487 0.257 0.000 1.487 74 N HN 0.252 nan 8.380 nan 0.000 0.475 75 F N 1.815 121.804 119.950 0.064 0.000 2.449 75 F HA 0.325 4.852 4.527 0.000 0.000 0.342 75 F C -0.421 175.574 175.800 0.326 0.000 1.127 75 F CA -0.782 57.314 58.000 0.160 0.000 0.975 75 F CB 1.146 40.238 39.000 0.154 0.000 1.146 75 F HN 0.396 nan 8.300 nan 0.000 0.444 76 Y N 3.418 123.965 120.300 0.412 0.000 2.350 76 Y HA 0.469 5.019 4.550 0.000 0.000 0.338 76 Y C -0.724 175.435 175.900 0.431 0.000 0.961 76 Y CA -1.486 56.856 58.100 0.405 0.000 1.100 76 Y CB 1.332 39.996 38.460 0.340 0.000 1.179 76 Y HN 0.699 nan 8.280 nan 0.000 0.454 77 C N 8.169 127.417 119.300 -0.088 0.000 2.322 77 C HA 0.171 4.631 4.460 0.000 0.000 0.343 77 C C 1.557 176.529 174.990 -0.030 0.000 1.190 77 C CA -0.193 58.901 59.018 0.127 0.000 1.704 77 C CB -1.656 26.091 27.740 0.012 0.000 2.293 77 C HN 1.089 nan 8.230 nan 0.000 0.523 78 N N 3.849 122.685 118.700 0.227 0.000 2.142 78 N HA -0.050 4.690 4.740 0.000 0.000 0.186 78 N C 0.276 175.905 175.510 0.200 0.000 1.023 78 N CA 1.154 54.361 53.050 0.262 0.000 0.852 78 N CB 0.227 38.885 38.487 0.285 0.000 0.998 78 N HN 0.907 nan 8.380 nan 0.000 0.424 79 K N -2.865 117.660 120.400 0.208 0.000 2.615 79 K HA 0.508 4.828 4.320 0.000 0.000 0.291 79 K C 0.184 176.899 176.600 0.192 0.000 1.017 79 K CA -0.497 55.898 56.287 0.180 0.000 0.882 79 K CB 1.197 33.813 32.500 0.194 0.000 1.522 79 K HN 0.027 nan 8.250 nan 0.000 0.412 80 G N 0.626 109.520 108.800 0.157 0.000 2.528 80 G HA2 -0.050 3.910 3.960 0.000 0.000 0.262 80 G HA3 -0.050 3.910 3.960 0.000 0.000 0.262 80 G C -0.555 174.429 174.900 0.140 0.000 1.200 80 G CA 0.205 45.400 45.100 0.159 0.000 0.951 80 G HN 1.929 nan 8.290 nan 0.000 0.566 81 S N -1.181 114.629 115.700 0.183 0.000 2.565 81 S HA 0.802 5.272 4.470 0.000 0.000 0.274 81 S C -0.912 173.830 174.600 0.236 0.000 1.144 81 S CA 0.118 58.384 58.200 0.111 0.000 0.849 81 S CB 1.931 65.155 63.200 0.040 0.000 1.103 81 S HN 2.357 nan 8.310 nan 0.000 0.455 82 F N -0.743 119.254 119.950 0.079 0.000 2.628 82 F HA 0.748 5.275 4.527 0.000 0.000 0.309 82 F C -0.889 174.911 175.800 0.001 0.000 1.108 82 F CA -0.966 57.086 58.000 0.087 0.000 0.971 82 F CB 1.507 40.593 39.000 0.144 0.000 1.279 82 F HN 0.810 nan 8.300 nan 0.000 0.441 83 Q N 2.495 122.353 119.800 0.096 0.000 2.259 83 Q HA 0.650 4.990 4.340 0.000 0.000 0.249 83 Q C -1.860 174.038 176.000 -0.169 0.000 0.914 83 Q CA -0.884 54.749 55.803 -0.283 0.000 0.904 83 Q CB 1.697 30.091 28.738 -0.572 0.000 1.213 83 Q HN 0.842 nan 8.270 nan 0.000 0.428 84 L N 4.540 125.516 121.223 -0.412 0.000 2.385 84 L HA 0.594 4.934 4.340 0.000 0.000 0.273 84 L C -1.908 174.810 176.870 -0.254 0.000 0.990 84 L CA -0.231 54.531 54.840 -0.132 0.000 0.821 84 L CB 1.306 43.327 42.059 -0.062 0.000 1.279 84 L HN 0.699 nan 8.230 nan 0.000 0.412 85 W N 4.829 126.180 121.300 0.086 0.000 2.689 85 W HA 0.849 5.509 4.660 0.000 0.000 0.340 85 W C -0.522 176.099 176.519 0.169 0.000 1.060 85 W CA -0.984 56.452 57.345 0.151 0.000 1.218 85 W CB 2.304 31.927 29.460 0.272 0.000 1.410 85 W HN 0.774 nan 8.180 nan 0.000 0.528 86 A N 2.042 125.129 122.820 0.446 0.000 2.577 86 A HA 0.554 4.874 4.320 0.000 0.000 0.297 86 A C -1.617 176.129 177.584 0.271 0.000 1.060 86 A CA -0.623 51.565 52.037 0.252 0.000 0.697 86 A CB 2.431 21.529 19.000 0.164 0.000 1.281 86 A HN 0.588 nan 8.150 nan 0.000 0.402 87 Q N 0.708 120.611 119.800 0.171 0.000 2.320 87 Q HA 0.637 4.977 4.340 0.000 0.000 0.272 87 Q C -1.493 174.562 176.000 0.091 0.000 1.023 87 Q CA -0.315 55.603 55.803 0.191 0.000 0.855 87 Q CB 2.099 31.045 28.738 0.347 0.000 1.367 87 Q HN 1.034 nan 8.270 nan 0.000 0.406 88 S N 2.450 118.196 115.700 0.076 0.000 2.437 88 S HA 0.681 5.151 4.470 0.000 0.000 0.305 88 S C 0.800 175.429 174.600 0.048 0.000 1.109 88 S CA 0.633 58.858 58.200 0.041 0.000 1.099 88 S CB 0.846 64.062 63.200 0.025 0.000 1.004 88 S HN 1.046 nan 8.310 nan 0.000 0.475 89 G N 5.389 114.210 108.800 0.035 0.000 2.678 89 G HA2 -0.390 3.570 3.960 0.000 0.000 0.362 89 G HA3 -0.390 3.570 3.960 0.000 0.000 0.362 89 G C 0.738 175.665 174.900 0.045 0.000 1.169 89 G CA 1.096 46.217 45.100 0.034 0.000 0.933 89 G HN 0.734 nan 8.290 nan 0.000 0.587 90 N N 2.500 121.223 118.700 0.037 0.000 2.398 90 N HA 0.141 4.881 4.740 0.000 0.000 0.188 90 N C 0.737 176.272 175.510 0.041 0.000 1.122 90 N CA 0.727 53.798 53.050 0.036 0.000 0.866 90 N CB 0.197 38.699 38.487 0.026 0.000 0.970 90 N HN 0.736 nan 8.380 nan 0.000 0.462 91 E N 0.375 120.605 120.200 0.050 0.000 2.373 91 E HA 0.128 4.478 4.350 0.000 0.000 0.263 91 E C -0.006 176.633 176.600 0.064 0.000 1.073 91 E CA -0.029 56.403 56.400 0.054 0.000 0.894 91 E CB 0.609 30.344 29.700 0.058 0.000 1.008 91 E HN -0.046 nan 8.360 nan 0.000 0.420 92 T N 2.425 117.012 114.554 0.056 0.000 2.946 92 T HA -0.124 4.226 4.350 0.000 0.000 0.312 92 T C 0.183 174.933 174.700 0.084 0.000 1.066 92 T CA 0.374 62.507 62.100 0.054 0.000 1.138 92 T CB 0.366 69.259 68.868 0.041 0.000 1.014 92 T HN 0.365 nan 8.240 nan 0.000 0.544 93 Q N 2.286 122.137 119.800 0.085 0.000 2.332 93 Q HA 0.071 4.411 4.340 0.000 0.000 0.263 93 Q C -0.461 175.614 176.000 0.125 0.000 0.979 93 Q CA -0.225 55.664 55.803 0.144 0.000 0.885 93 Q CB 0.441 29.244 28.738 0.108 0.000 1.218 93 Q HN 0.499 nan 8.270 nan 0.000 0.405 94 Q N 2.053 121.955 119.800 0.170 0.000 2.345 94 Q HA 0.460 4.800 4.340 0.000 0.000 0.268 94 Q C -0.983 175.002 176.000 -0.025 0.000 1.054 94 Q CA -0.370 55.476 55.803 0.071 0.000 0.835 94 Q CB 2.385 31.237 28.738 0.191 0.000 1.339 94 Q HN 0.698 nan 8.270 nan 0.000 0.447 95 T N 1.494 115.848 114.554 -0.333 0.000 2.916 95 T HA 0.698 5.048 4.350 0.000 0.000 0.305 95 T C -1.381 172.750 174.700 -0.949 0.000 1.119 95 T CA -0.644 61.074 62.100 -0.637 0.000 1.008 95 T CB 1.047 69.486 68.868 -0.716 0.000 1.129 95 T HN 0.378 nan 8.240 nan 0.000 0.480 96 R N 2.234 122.053 120.500 -1.135 0.000 2.698 96 R HA 0.545 4.885 4.340 0.000 0.000 0.275 96 R C -1.428 174.405 176.300 -0.778 0.000 1.001 96 R CA -0.709 54.662 56.100 -1.215 0.000 0.896 96 R CB 1.807 30.909 30.300 -1.996 0.000 1.218 96 R HN 0.484 nan 8.270 nan 0.000 0.462 97 V N 3.805 123.441 119.914 -0.463 0.000 2.364 97 V HA 0.280 4.400 4.120 0.000 0.000 0.272 97 V C -0.056 176.027 176.094 -0.018 0.000 1.036 97 V CA -0.711 61.444 62.300 -0.242 0.000 0.880 97 V CB 1.023 32.777 31.823 -0.115 0.000 0.991 97 V HN 0.405 nan 8.190 nan 0.000 0.460 98 L N 5.725 126.786 121.223 -0.271 0.000 2.290 98 L HA 0.499 4.839 4.340 0.000 0.000 0.284 98 L C 0.749 177.497 176.870 -0.205 0.000 1.078 98 L CA 0.852 55.587 54.840 -0.175 0.000 0.815 98 L CB 1.423 43.135 42.059 -0.577 0.000 1.162 98 L HN 0.849 nan 8.230 nan 0.000 0.435 99 S N 0.446 116.136 115.700 -0.018 0.000 2.753 99 S HA 0.535 5.006 4.470 0.000 0.000 0.302 99 S C 0.073 174.665 174.600 -0.013 0.000 1.104 99 S CA -0.890 57.292 58.200 -0.030 0.000 0.968 99 S CB 0.787 63.959 63.200 -0.047 0.000 1.278 99 S HN 0.408 nan 8.310 nan 0.000 0.549 100 S N 0.658 116.367 115.700 0.015 0.000 2.596 100 S HA 0.440 4.910 4.470 0.000 0.000 0.298 100 S C 1.315 175.918 174.600 0.004 0.000 1.255 100 S CA 0.692 58.905 58.200 0.022 0.000 1.083 100 S CB -0.409 62.830 63.200 0.064 0.000 0.837 100 S HN 1.733 nan 8.310 nan 0.000 0.499 101 G N 3.416 112.143 108.800 -0.122 0.000 2.175 101 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 101 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 101 G C -0.325 174.502 174.900 -0.122 0.000 0.982 101 G CA -0.151 44.891 45.100 -0.097 0.000 0.641 101 G HN 0.632 nan 8.290 nan 0.000 0.527 102 D N -0.470 119.850 120.400 -0.132 0.000 2.339 102 D HA 0.579 5.219 4.640 0.000 0.000 0.245 102 D C -0.177 176.138 176.300 0.025 0.000 1.115 102 D CA 0.221 54.234 54.000 0.021 0.000 0.917 102 D CB 1.121 42.017 40.800 0.160 0.000 1.192 102 D HN 0.320 nan 8.370 nan 0.000 0.428 103 Y N -0.639 119.670 120.300 0.015 0.000 2.477 103 Y HA 0.546 5.096 4.550 0.000 0.000 0.347 103 Y C -0.616 175.311 175.900 0.044 0.000 0.981 103 Y CA -0.818 57.227 58.100 -0.092 0.000 1.033 103 Y CB 2.034 40.044 38.460 -0.750 0.000 1.245 103 Y HN 0.351 nan 8.280 nan 0.000 0.455 104 G N 2.805 111.095 108.800 -0.850 0.000 2.666 104 G HA2 0.464 4.424 3.960 0.000 0.000 0.303 104 G HA3 0.464 4.424 3.960 0.000 0.000 0.303 104 G C -1.638 172.575 174.900 -1.146 0.000 1.412 104 G CA -0.819 43.796 45.100 -0.808 0.000 0.979 104 G HN 0.618 nan 8.290 nan 0.000 0.507 105 S N 0.610 115.573 115.700 -1.229 0.000 2.442 105 S HA 0.567 5.037 4.470 0.000 0.000 0.297 105 S C -0.256 174.080 174.600 -0.440 0.000 1.131 105 S CA -0.476 57.294 58.200 -0.715 0.000 1.092 105 S CB 1.161 63.709 63.200 -1.087 0.000 0.998 105 S HN 0.537 nan 8.310 nan 0.000 0.478 106 V N 8.002 127.843 119.914 -0.121 0.000 2.315 106 V HA 0.349 4.469 4.120 0.000 0.000 0.265 106 V C -2.341 173.530 176.094 -0.371 0.000 1.019 106 V CA -1.779 60.385 62.300 -0.226 0.000 0.824 106 V CB 0.707 32.405 31.823 -0.209 0.000 1.072 106 V HN 0.658 nan 8.190 nan 0.000 0.448 107 P HA 0.131 nan 4.420 nan 0.000 0.271 107 P C 0.303 177.343 177.300 -0.433 0.000 1.238 107 P CA -0.172 62.288 63.100 -1.066 0.000 0.794 107 P CB 0.576 31.886 31.700 -0.651 0.000 0.959 108 R N 1.382 121.709 120.500 -0.288 0.000 2.758 108 R HA -0.027 4.313 4.340 0.000 0.000 0.263 108 R C 0.681 176.944 176.300 -0.062 0.000 1.010 108 R CA 0.415 56.477 56.100 -0.063 0.000 1.114 108 R CB -0.559 29.737 30.300 -0.006 0.000 0.985 108 R HN 0.500 nan 8.270 nan 0.000 0.439 109 N N -1.443 117.249 118.700 -0.013 0.000 2.753 109 N HA -0.163 4.577 4.740 0.000 0.000 0.251 109 N C -1.182 174.305 175.510 -0.038 0.000 1.097 109 N CA 1.034 54.065 53.050 -0.032 0.000 0.786 109 N CB -1.111 37.351 38.487 -0.042 0.000 1.137 109 N HN 0.216 nan 8.380 nan 0.000 0.566 110 V N 1.200 121.087 119.914 -0.045 0.000 2.370 110 V HA 0.250 4.370 4.120 0.000 0.000 0.279 110 V C 0.799 176.889 176.094 -0.006 0.000 1.029 110 V CA -0.494 61.779 62.300 -0.044 0.000 0.870 110 V CB 1.725 33.492 31.823 -0.093 0.000 0.984 110 V HN 0.103 nan 8.190 nan 0.000 0.451 111 T N 6.390 120.888 114.554 -0.093 0.000 2.916 111 T HA 0.315 4.665 4.350 0.000 0.000 0.303 111 T C -0.149 174.346 174.700 -0.341 0.000 1.025 111 T CA 0.233 62.146 62.100 -0.311 0.000 1.142 111 T CB -0.194 68.388 68.868 -0.478 0.000 0.947 111 T HN 0.951 nan 8.240 nan 0.000 0.544 112 H N -0.308 118.392 119.070 -0.616 0.000 2.981 112 H HA 0.775 5.331 4.556 0.000 0.000 0.327 112 H C -0.879 174.273 175.328 -0.293 0.000 1.342 112 H CA -0.877 54.940 56.048 -0.385 0.000 1.123 112 H CB 1.683 31.333 29.762 -0.186 0.000 1.851 112 H HN 0.654 nan 8.280 nan 0.000 0.531 113 T N -0.102 114.498 114.554 0.077 0.000 2.700 113 T HA 0.538 4.888 4.350 0.000 0.000 0.307 113 T C -1.976 173.035 174.700 0.519 0.000 1.580 113 T CA -0.406 61.803 62.100 0.182 0.000 0.992 113 T CB 1.244 70.111 68.868 -0.002 0.000 1.577 113 T HN 0.699 nan 8.240 nan 0.000 0.496 114 F N 0.129 120.283 119.950 0.341 0.000 2.715 114 F HA 0.870 5.397 4.527 0.000 0.000 0.318 114 F C -1.144 174.920 175.800 0.440 0.000 1.141 114 F CA -1.019 57.227 58.000 0.411 0.000 0.950 114 F CB 1.815 40.920 39.000 0.175 0.000 1.374 114 F HN 0.753 nan 8.300 nan 0.000 0.477 115 Q N 1.984 122.089 119.800 0.508 0.000 2.268 115 Q HA 0.482 4.822 4.340 0.000 0.000 0.266 115 Q C -1.915 174.292 176.000 0.347 0.000 1.006 115 Q CA -0.789 55.177 55.803 0.272 0.000 0.824 115 Q CB 2.082 31.022 28.738 0.336 0.000 1.306 115 Q HN 0.745 nan 8.270 nan 0.000 0.424 116 I N 3.891 124.606 120.570 0.243 0.000 2.471 116 I HA 0.022 4.192 4.170 0.000 0.000 0.286 116 I C 0.844 177.034 176.117 0.122 0.000 1.079 116 I CA 0.622 62.063 61.300 0.235 0.000 1.398 116 I CB 1.194 39.284 38.000 0.150 0.000 1.403 116 I HN 0.929 nan 8.210 nan 0.000 0.530 117 Q N 4.156 124.081 119.800 0.209 0.000 2.388 117 Q HA 0.056 4.396 4.340 0.000 0.000 0.204 117 Q C -0.085 176.110 176.000 0.325 0.000 0.946 117 Q CA 0.328 56.281 55.803 0.250 0.000 0.880 117 Q CB 0.653 29.504 28.738 0.188 0.000 0.997 117 Q HN 0.589 nan 8.270 nan 0.000 0.552 118 D N 0.496 121.032 120.400 0.227 0.000 2.253 118 D HA 0.130 4.770 4.640 0.000 0.000 0.249 118 D C -1.903 174.516 176.300 0.199 0.000 1.049 118 D CA -1.911 52.203 54.000 0.189 0.000 0.929 118 D CB 1.504 42.393 40.800 0.148 0.000 1.176 118 D HN 0.048 nan 8.370 nan 0.000 0.437 119 P HA -0.105 nan 4.420 nan 0.000 0.218 119 P C 0.129 177.599 177.300 0.283 0.000 1.148 119 P CA 1.175 64.401 63.100 0.209 0.000 0.822 119 P CB 0.337 32.137 31.700 0.167 0.000 0.784 120 D N -0.856 119.688 120.400 0.241 0.000 2.683 120 D HA 0.121 4.762 4.640 0.000 0.000 0.309 120 D C -0.728 175.722 176.300 0.250 0.000 1.238 120 D CA -0.251 53.911 54.000 0.270 0.000 0.936 120 D CB -0.580 40.326 40.800 0.177 0.000 1.001 120 D HN -0.148 nan 8.370 nan 0.000 0.505 121 T N 1.130 115.837 114.554 0.255 0.000 2.829 121 T HA 0.414 4.764 4.350 0.000 0.000 0.282 121 T C -0.357 174.475 174.700 0.219 0.000 0.990 121 T CA -0.583 61.660 62.100 0.238 0.000 1.028 121 T CB 1.796 70.805 68.868 0.234 0.000 0.951 121 T HN 0.208 nan 8.240 nan 0.000 0.460 122 E N 3.030 123.373 120.200 0.237 0.000 2.246 122 E HA 0.462 4.813 4.350 0.000 0.000 0.266 122 E C -1.189 175.527 176.600 0.192 0.000 0.880 122 E CA -0.692 55.831 56.400 0.204 0.000 0.762 122 E CB 1.034 30.904 29.700 0.284 0.000 1.180 122 E HN 0.544 nan 8.360 nan 0.000 0.416 123 M N 2.613 122.237 119.600 0.040 0.000 2.205 123 M HA 0.350 4.830 4.480 0.000 0.000 0.344 123 M C -0.577 175.769 176.300 0.077 0.000 1.085 123 M CA -0.679 54.628 55.300 0.013 0.000 1.001 123 M CB 1.929 34.290 32.600 -0.399 0.000 1.626 123 M HN 0.290 nan 8.290 nan 0.000 0.442 124 T N 2.249 116.931 114.554 0.214 0.000 2.744 124 T HA 0.542 4.892 4.350 0.000 0.000 0.291 124 T C 0.285 175.051 174.700 0.110 0.000 0.957 124 T CA -0.550 61.658 62.100 0.180 0.000 1.002 124 T CB 1.025 70.043 68.868 0.251 0.000 0.919 124 T HN 0.832 nan 8.240 nan 0.000 0.468 125 G N 1.672 110.469 108.800 -0.006 0.000 2.372 125 G HA2 0.577 4.537 3.960 0.000 0.000 0.323 125 G HA3 0.577 4.537 3.960 0.000 0.000 0.323 125 G C -1.010 173.846 174.900 -0.074 0.000 1.152 125 G CA -0.458 44.566 45.100 -0.127 0.000 0.906 125 G HN 0.642 nan 8.290 nan 0.000 0.460 126 V N 3.934 123.786 119.914 -0.103 0.000 2.376 126 V HA 0.408 4.528 4.120 0.000 0.000 0.287 126 V C -0.224 175.787 176.094 -0.139 0.000 1.015 126 V CA -0.489 61.751 62.300 -0.100 0.000 0.834 126 V CB 1.003 32.753 31.823 -0.121 0.000 1.001 126 V HN 0.626 nan 8.190 nan 0.000 0.428 127 I N 5.129 125.641 120.570 -0.098 0.000 2.474 127 I HA 0.659 4.829 4.170 0.000 0.000 0.294 127 I C -0.725 175.355 176.117 -0.061 0.000 1.005 127 I CA -0.987 60.252 61.300 -0.101 0.000 1.113 127 I CB 2.173 40.104 38.000 -0.115 0.000 1.289 127 I HN 0.241 nan 8.210 nan 0.000 0.436 128 V N 6.799 126.654 119.914 -0.097 0.000 2.531 128 V HA 0.438 4.558 4.120 0.000 0.000 0.301 128 V C -2.138 173.988 176.094 0.055 0.000 1.034 128 V CA -1.492 60.739 62.300 -0.116 0.000 0.865 128 V CB 1.888 33.342 31.823 -0.614 0.000 0.995 128 V HN 0.598 nan 8.190 nan 0.000 0.424 129 P HA 0.294 nan 4.420 nan 0.000 0.289 129 P C 0.121 177.554 177.300 0.221 0.000 1.299 129 P CA -0.079 63.093 63.100 0.120 0.000 0.766 129 P CB 0.999 32.761 31.700 0.103 0.000 1.226 130 G N -2.664 106.236 108.800 0.168 0.000 2.537 130 G HA2 0.436 4.396 3.960 0.000 0.000 0.273 130 G HA3 0.436 4.396 3.960 0.000 0.000 0.273 130 G C 0.637 175.688 174.900 0.253 0.000 1.189 130 G CA -0.148 45.039 45.100 0.144 0.000 0.881 130 G HN 0.809 nan 8.290 nan 0.000 0.535 131 G N -0.868 108.031 108.800 0.166 0.000 2.211 131 G HA2 -0.261 3.699 3.960 0.000 0.000 0.201 131 G HA3 -0.261 3.699 3.960 0.000 0.000 0.201 131 G C 1.006 175.929 174.900 0.038 0.000 0.997 131 G CA 0.718 45.922 45.100 0.172 0.000 0.652 131 G HN 0.893 nan 8.290 nan 0.000 0.500 132 F N 2.690 122.557 119.950 -0.139 0.000 2.451 132 F HA 0.058 4.585 4.527 0.000 0.000 0.299 132 F C 2.507 178.142 175.800 -0.275 0.000 1.101 132 F CA 1.825 59.614 58.000 -0.350 0.000 1.436 132 F CB 0.236 38.885 39.000 -0.585 0.000 1.074 132 F HN 0.349 nan 8.300 nan 0.000 0.553 133 E N -0.383 119.666 120.200 -0.253 0.000 2.333 133 E HA -0.241 4.109 4.350 0.000 0.000 0.198 133 E C 1.188 177.188 176.600 -1.001 0.000 1.007 133 E CA 1.279 57.363 56.400 -0.527 0.000 0.845 133 E CB -0.820 28.335 29.700 -0.908 0.000 0.766 133 E HN 0.386 nan 8.360 nan 0.000 0.507 134 D N 1.534 121.493 120.400 -0.735 0.000 2.190 134 D HA -0.158 4.482 4.640 0.000 0.000 0.200 134 D C 1.951 177.987 176.300 -0.439 0.000 0.992 134 D CA 0.621 54.346 54.000 -0.458 0.000 0.854 134 D CB -0.301 40.462 40.800 -0.062 0.000 0.936 134 D HN 0.198 nan 8.370 nan 0.000 0.462 135 L N -0.173 120.611 121.223 -0.731 0.000 2.046 135 L HA -0.198 4.142 4.340 0.000 0.000 0.208 135 L C 1.984 178.390 176.870 -0.773 0.000 1.077 135 L CA 1.541 55.785 54.840 -0.994 0.000 0.747 135 L CB -0.553 40.681 42.059 -1.375 0.000 0.896 135 L HN -0.040 nan 8.230 nan 0.000 0.432 136 F N -0.773 118.849 119.950 -0.548 0.000 2.186 136 F HA -0.208 4.319 4.527 0.000 0.000 0.299 136 F C 2.432 178.126 175.800 -0.177 0.000 1.090 136 F CA 1.008 58.783 58.000 -0.375 0.000 1.307 136 F CB -1.022 37.796 39.000 -0.303 0.000 1.019 136 F HN 0.075 nan 8.300 nan 0.000 0.489 137 Y N -1.366 118.873 120.300 -0.102 0.000 2.145 137 Y HA -0.267 4.283 4.550 0.000 0.000 0.286 137 Y C 2.441 178.320 175.900 -0.036 0.000 1.145 137 Y CA 0.807 58.866 58.100 -0.069 0.000 1.148 137 Y CB -1.633 36.772 38.460 -0.093 0.000 0.981 137 Y HN 0.083 nan 8.280 nan 0.000 0.507 138 Y N 0.271 120.504 120.300 -0.111 0.000 2.089 138 Y HA -0.201 4.349 4.550 0.000 0.000 0.282 138 Y C 2.219 177.990 175.900 -0.215 0.000 1.139 138 Y CA 1.627 59.592 58.100 -0.224 0.000 1.123 138 Y CB -0.713 37.389 38.460 -0.597 0.000 0.980 138 Y HN 0.003 nan 8.280 nan 0.000 0.493 139 L N -0.498 120.587 121.223 -0.229 0.000 2.313 139 L HA 0.074 4.414 4.340 0.000 0.000 0.214 139 L C 1.549 178.348 176.870 -0.117 0.000 1.119 139 L CA 0.326 55.016 54.840 -0.250 0.000 0.809 139 L CB -1.007 40.908 42.059 -0.240 0.000 0.933 139 L HN 0.240 nan 8.230 nan 0.000 0.449 140 G N -0.586 108.198 108.800 -0.026 0.000 2.557 140 G HA2 0.403 4.363 3.960 0.000 0.000 0.292 140 G HA3 0.403 4.363 3.960 0.000 0.000 0.292 140 G C -0.677 174.249 174.900 0.044 0.000 1.237 140 G CA -0.170 44.966 45.100 0.059 0.000 0.978 140 G HN -0.049 nan 8.290 nan 0.000 0.498 141 T N 1.278 115.877 114.554 0.074 0.000 2.812 141 T HA 0.283 4.633 4.350 0.000 0.000 0.282 141 T C 0.340 175.089 174.700 0.081 0.000 0.990 141 T CA -0.691 61.440 62.100 0.053 0.000 0.960 141 T CB 0.885 69.776 68.868 0.037 0.000 0.948 141 T HN 0.729 nan 8.240 nan 0.000 0.438 142 N N 1.885 120.626 118.700 0.068 0.000 2.294 142 N HA 0.149 4.889 4.740 0.000 0.000 0.248 142 N C -0.687 174.880 175.510 0.094 0.000 1.242 142 N CA -0.311 52.791 53.050 0.086 0.000 0.848 142 N CB 0.604 39.127 38.487 0.060 0.000 1.084 142 N HN 0.647 nan 8.380 nan 0.000 0.457 143 A N 1.754 124.654 122.820 0.133 0.000 2.353 143 A HA 0.428 4.748 4.320 0.000 0.000 0.299 143 A C 0.773 178.476 177.584 0.197 0.000 1.089 143 A CA -0.777 51.333 52.037 0.123 0.000 0.736 143 A CB 1.461 20.518 19.000 0.096 0.000 1.195 143 A HN 0.727 nan 8.150 nan 0.000 0.447 144 T N 0.578 115.187 114.554 0.092 0.000 2.809 144 T HA -0.008 4.342 4.350 0.000 0.000 0.260 144 T C 0.488 175.187 174.700 -0.001 0.000 1.039 144 T CA 1.511 63.620 62.100 0.015 0.000 1.141 144 T CB -0.305 68.541 68.868 -0.036 0.000 0.869 144 T HN 0.909 nan 8.240 nan 0.000 0.437 145 D N 1.099 121.500 120.400 0.001 0.000 2.890 145 D HA -0.142 4.499 4.640 0.000 0.000 0.226 145 D C 0.867 177.088 176.300 -0.132 0.000 1.207 145 D CA 0.556 54.532 54.000 -0.040 0.000 0.764 145 D CB -1.079 39.710 40.800 -0.019 0.000 0.948 145 D HN 0.282 nan 8.370 nan 0.000 0.404 146 T N -0.306 114.193 114.554 -0.091 0.000 2.699 146 T HA -0.200 4.150 4.350 0.000 0.000 0.268 146 T C 1.882 176.574 174.700 -0.012 0.000 1.036 146 T CA 2.235 64.287 62.100 -0.081 0.000 1.147 146 T CB -0.272 68.579 68.868 -0.028 0.000 0.862 146 T HN 0.598 nan 8.240 nan 0.000 0.446 147 T N -1.016 113.548 114.554 0.016 0.000 3.148 147 T HA -0.017 4.333 4.350 0.000 0.000 0.253 147 T C 0.499 175.316 174.700 0.194 0.000 1.134 147 T CA 0.239 62.398 62.100 0.097 0.000 1.051 147 T CB -0.571 68.315 68.868 0.031 0.000 0.959 147 T HN 0.650 nan 8.240 nan 0.000 0.525 148 H N 0.159 119.229 119.070 0.000 0.000 2.862 148 H HA -0.139 4.417 4.556 0.000 0.000 0.290 148 H C 0.362 175.623 175.328 -0.111 0.000 1.211 148 H CA 0.868 56.917 56.048 0.002 0.000 1.140 148 H CB -2.248 27.544 29.762 0.051 0.000 1.341 148 H HN 0.512 nan 8.280 nan 0.000 0.392 149 T N 0.686 115.203 114.554 -0.061 0.000 2.930 149 T HA 0.093 4.443 4.350 0.000 0.000 0.306 149 T C -1.015 173.499 174.700 -0.310 0.000 1.045 149 T CA -1.002 60.977 62.100 -0.201 0.000 1.134 149 T CB 1.134 69.903 68.868 -0.166 0.000 0.961 149 T HN 0.077 nan 8.240 nan 0.000 0.545 150 P HA -0.024 nan 4.420 nan 0.000 0.215 150 P C -0.655 176.545 177.300 -0.167 0.000 1.157 150 P CA 1.367 64.111 63.100 -0.593 0.000 0.874 150 P CB -0.024 31.281 31.700 -0.658 0.000 0.790 151 Y N -4.164 116.049 120.300 -0.145 0.000 2.625 151 Y HA 0.520 5.070 4.550 0.000 0.000 0.338 151 Y C -0.814 175.052 175.900 -0.058 0.000 1.123 151 Y CA -2.597 55.453 58.100 -0.083 0.000 1.046 151 Y CB 0.194 38.617 38.460 -0.062 0.000 1.299 151 Y HN -0.367 nan 8.280 nan 0.000 0.464 152 I N 3.400 124.121 120.570 0.251 0.000 2.452 152 I HA 0.235 4.405 4.170 0.000 0.000 0.287 152 I C -2.318 173.941 176.117 0.235 0.000 1.079 152 I CA -2.310 59.080 61.300 0.150 0.000 1.387 152 I CB -0.117 37.945 38.000 0.104 0.000 1.404 152 I HN 0.479 nan 8.210 nan 0.000 0.522 153 P HA 0.236 nan 4.420 nan 0.000 0.268 153 P C -0.060 177.314 177.300 0.122 0.000 1.204 153 P CA 0.179 63.361 63.100 0.136 0.000 0.768 153 P CB 1.014 32.734 31.700 0.033 0.000 0.842 164 P HA 0.305 nan 4.420 nan 0.000 0.267 164 P C -0.703 176.562 177.300 -0.059 0.000 1.205 164 P CA -0.079 62.977 63.100 -0.073 0.000 0.765 164 P CB 0.608 32.248 31.700 -0.100 0.000 0.828 165 D N 0.432 120.801 120.400 -0.053 0.000 2.393 165 D HA -0.024 4.616 4.640 0.000 0.000 0.246 165 D C 1.115 177.391 176.300 -0.040 0.000 1.275 165 D CA -0.277 53.697 54.000 -0.043 0.000 0.979 165 D CB -0.108 40.669 40.800 -0.038 0.000 1.101 165 D HN 0.253 nan 8.370 nan 0.000 0.505 166 S N -0.374 115.306 115.700 -0.032 0.000 2.370 166 S HA -0.216 4.254 4.470 0.000 0.000 0.226 166 S C 1.954 176.541 174.600 -0.022 0.000 1.033 166 S CA 1.268 59.453 58.200 -0.025 0.000 1.011 166 S CB -0.898 62.291 63.200 -0.019 0.000 0.852 166 S HN 0.440 nan 8.310 nan 0.000 0.457 167 S N 1.481 117.168 115.700 -0.022 0.000 2.368 167 S HA -0.078 4.392 4.470 0.000 0.000 0.225 167 S C 2.100 176.687 174.600 -0.021 0.000 1.030 167 S CA 1.680 59.870 58.200 -0.018 0.000 0.999 167 S CB -0.886 62.303 63.200 -0.017 0.000 0.844 167 S HN 0.733 nan 8.310 nan 0.000 0.459 168 T N 2.070 116.604 114.554 -0.033 0.000 2.737 168 T HA 0.094 4.444 4.350 0.000 0.000 0.265 168 T C 1.695 176.369 174.700 -0.044 0.000 1.038 168 T CA 0.778 62.854 62.100 -0.041 0.000 1.144 168 T CB -0.304 68.526 68.868 -0.064 0.000 0.866 168 T HN 0.284 nan 8.240 nan 0.000 0.434 169 I N 1.144 121.681 120.570 -0.055 0.000 2.700 169 I HA -0.094 4.076 4.170 0.000 0.000 0.261 169 I C 1.249 177.338 176.117 -0.046 0.000 1.219 169 I CA 0.809 62.068 61.300 -0.068 0.000 1.463 169 I CB 0.041 37.997 38.000 -0.074 0.000 1.092 169 I HN 0.125 nan 8.210 nan 0.000 0.452 170 S N -0.564 115.121 115.700 -0.025 0.000 2.671 170 S HA 0.044 4.514 4.470 0.000 0.000 0.220 170 S C 1.173 175.764 174.600 -0.015 0.000 0.951 170 S CA 0.311 58.505 58.200 -0.011 0.000 0.932 170 S CB 0.122 63.324 63.200 0.004 0.000 0.777 170 S HN 0.352 nan 8.310 nan 0.000 0.508 171 T N 1.209 115.750 114.554 -0.021 0.000 3.111 171 T HA 0.356 4.706 4.350 0.000 0.000 0.284 171 T C 0.608 175.312 174.700 0.006 0.000 0.983 171 T CA -0.088 62.011 62.100 -0.002 0.000 0.900 171 T CB 0.085 68.964 68.868 0.019 0.000 1.132 171 T HN 0.238 nan 8.240 nan 0.000 0.531 172 L N 0.969 122.168 121.223 -0.040 0.000 2.872 172 L HA 0.320 4.661 4.340 0.000 0.000 0.245 172 L C 2.024 178.830 176.870 -0.108 0.000 1.211 172 L CA -0.029 54.812 54.840 0.001 0.000 1.013 172 L CB -0.061 41.971 42.059 -0.044 0.000 1.326 172 L HN 0.160 nan 8.230 nan 0.000 0.525 173 Q N 0.147 119.794 119.800 -0.256 0.000 2.133 173 Q HA -0.262 4.078 4.340 0.000 0.000 0.208 173 Q C 2.367 178.230 176.000 -0.228 0.000 0.991 173 Q CA 2.054 57.576 55.803 -0.469 0.000 0.867 173 Q CB -0.166 28.418 28.738 -0.258 0.000 0.911 173 Q HN 0.502 nan 8.270 nan 0.000 0.417 174 S N -0.231 115.360 115.700 -0.180 0.000 2.442 174 S HA -0.101 4.369 4.470 0.000 0.000 0.236 174 S C 1.107 175.450 174.600 -0.427 0.000 1.007 174 S CA 0.790 58.806 58.200 -0.306 0.000 0.965 174 S CB -0.073 62.854 63.200 -0.455 0.000 0.773 174 S HN 0.340 nan 8.310 nan 0.000 0.504 175 F N 1.283 121.106 119.950 -0.213 0.000 2.641 175 F HA 0.336 4.863 4.527 0.000 0.000 0.302 175 F C 0.653 176.410 175.800 -0.073 0.000 1.098 175 F CA -0.072 57.777 58.000 -0.253 0.000 1.318 175 F CB 0.023 38.777 39.000 -0.410 0.000 1.035 175 F HN 0.117 nan 8.300 nan 0.000 0.551 176 D N 1.049 121.551 120.400 0.170 0.000 2.716 176 D HA -0.171 4.469 4.640 0.000 0.000 0.239 176 D C -1.156 175.446 176.300 0.505 0.000 1.125 176 D CA 0.299 54.542 54.000 0.406 0.000 0.681 176 D CB -0.982 40.217 40.800 0.665 0.000 1.070 176 D HN 0.028 nan 8.370 nan 0.000 0.432 177 V N 1.876 121.840 119.914 0.084 0.000 2.525 177 V HA 0.522 4.642 4.120 0.000 0.000 0.299 177 V C -0.467 175.489 176.094 -0.231 0.000 1.034 177 V CA -0.699 61.682 62.300 0.136 0.000 0.863 177 V CB 1.569 33.418 31.823 0.043 0.000 0.999 177 V HN 0.113 nan 8.190 nan 0.000 0.423 178 Y N 2.524 122.901 120.300 0.129 0.000 2.331 178 Y HA 0.725 5.275 4.550 0.000 0.000 0.334 178 Y C 0.559 176.491 175.900 0.054 0.000 0.960 178 Y CA -0.675 57.471 58.100 0.077 0.000 1.130 178 Y CB 1.871 40.370 38.460 0.066 0.000 1.164 178 Y HN 0.739 nan 8.280 nan 0.000 0.458 179 A N 2.628 125.530 122.820 0.137 0.000 2.462 179 A HA 0.404 4.724 4.320 0.000 0.000 0.243 179 A C 0.125 177.757 177.584 0.081 0.000 1.076 179 A CA -0.303 51.786 52.037 0.087 0.000 0.773 179 A CB 0.193 19.221 19.000 0.047 0.000 1.010 179 A HN 0.689 nan 8.150 nan 0.000 0.493 180 E N 3.006 123.233 120.200 0.044 0.000 3.568 180 E HA 0.166 4.516 4.350 0.000 0.000 0.213 180 E C -0.061 176.578 176.600 0.065 0.000 1.197 180 E CA -0.483 55.941 56.400 0.040 0.000 1.126 180 E CB 0.741 30.431 29.700 -0.016 0.000 1.285 180 E HN 0.538 nan 8.360 nan 0.000 0.418 181 L N 0.982 122.237 121.223 0.053 0.000 2.353 181 L HA -0.137 4.204 4.340 0.000 0.000 0.220 181 L C 2.217 179.117 176.870 0.050 0.000 1.133 181 L CA 1.557 56.422 54.840 0.043 0.000 0.798 181 L CB -1.058 41.015 42.059 0.023 0.000 0.922 181 L HN 0.247 nan 8.230 nan 0.000 0.445 182 S N -1.909 113.830 115.700 0.065 0.000 2.489 182 S HA -0.096 4.374 4.470 0.000 0.000 0.228 182 S C 0.889 175.530 174.600 0.068 0.000 0.995 182 S CA -0.340 57.890 58.200 0.050 0.000 0.934 182 S CB -0.724 62.504 63.200 0.047 0.000 0.771 182 S HN 0.197 nan 8.310 nan 0.000 0.522 183 F N 3.471 123.391 119.950 -0.050 0.000 2.543 183 F HA 0.355 4.882 4.527 0.000 0.000 0.375 183 F C -0.151 175.587 175.800 -0.104 0.000 1.075 183 F CA 0.305 58.264 58.000 -0.067 0.000 1.225 183 F CB 0.580 39.537 39.000 -0.071 0.000 1.099 183 F HN -0.057 nan 8.300 nan 0.000 0.561 184 T N 8.178 122.392 114.554 -0.567 0.000 2.809 184 T HA 0.296 4.646 4.350 0.000 0.000 0.296 184 T C -2.577 171.680 174.700 -0.738 0.000 1.015 184 T CA -1.371 60.447 62.100 -0.470 0.000 0.954 184 T CB 1.147 69.839 68.868 -0.293 0.000 0.950 184 T HN 0.302 nan 8.240 nan 0.000 0.450 185 P HA 0.077 nan 4.420 nan 0.000 0.263 185 P C 0.254 177.313 177.300 -0.402 0.000 1.195 185 P CA -0.379 62.240 63.100 -0.801 0.000 0.762 185 P CB 0.351 31.215 31.700 -1.392 0.000 0.799 186 R N 1.451 121.899 120.500 -0.086 0.000 2.679 186 R HA 0.206 4.546 4.340 0.000 0.000 0.268 186 R C -0.059 176.341 176.300 0.167 0.000 1.044 186 R CA 0.002 56.123 56.100 0.035 0.000 1.105 186 R CB -0.474 29.866 30.300 0.066 0.000 0.989 186 R HN 0.436 nan 8.270 nan 0.000 0.447 187 T N -1.824 112.773 114.554 0.070 0.000 3.308 187 T HA 0.090 4.440 4.350 0.000 0.000 0.270 187 T C -0.352 174.382 174.700 0.056 0.000 0.992 187 T CA -0.627 61.526 62.100 0.089 0.000 0.931 187 T CB -0.093 68.794 68.868 0.032 0.000 1.142 187 T HN 0.764 nan 8.240 nan 0.000 0.525 188 D N -0.400 120.028 120.400 0.047 0.000 2.593 188 D HA 0.101 4.741 4.640 0.000 0.000 0.241 188 D C -0.045 176.255 176.300 0.000 0.000 1.257 188 D CA -0.423 53.587 54.000 0.016 0.000 0.828 188 D CB -0.430 40.371 40.800 0.001 0.000 1.049 188 D HN 0.187 nan 8.370 nan 0.000 0.490 189 T N 0.229 114.785 114.554 0.004 0.000 2.908 189 T HA 0.323 4.673 4.350 0.000 0.000 0.301 189 T C 0.267 174.949 174.700 -0.029 0.000 1.019 189 T CA -0.091 61.985 62.100 -0.039 0.000 1.152 189 T CB 1.427 70.264 68.868 -0.052 0.000 0.966 189 T HN 0.014 nan 8.240 nan 0.000 0.540 190 V N 3.781 123.671 119.914 -0.040 0.000 2.808 190 V HA 0.373 4.493 4.120 0.000 0.000 0.308 190 V C 0.092 176.174 176.094 -0.020 0.000 1.099 190 V CA -1.291 60.995 62.300 -0.024 0.000 0.920 190 V CB 1.909 33.721 31.823 -0.018 0.000 1.014 190 V HN 0.924 nan 8.190 nan 0.000 0.425 191 N N 2.868 121.562 118.700 -0.010 0.000 2.708 191 N HA -0.211 4.529 4.740 0.000 0.000 0.249 191 N C 1.103 176.635 175.510 0.036 0.000 1.097 191 N CA 1.885 54.937 53.050 0.003 0.000 0.710 191 N CB -1.029 37.460 38.487 0.004 0.000 1.032 191 N HN 1.796 nan 8.380 nan 0.000 0.551 192 G N -2.290 106.513 108.800 0.005 0.000 2.136 192 G HA2 -0.264 3.696 3.960 0.000 0.000 0.242 192 G HA3 -0.264 3.696 3.960 0.000 0.000 0.242 192 G C 0.068 174.912 174.900 -0.094 0.000 0.989 192 G CA 0.951 46.056 45.100 0.007 0.000 0.682 192 G HN 0.884 nan 8.290 nan 0.000 0.522 193 T N -1.266 113.211 114.554 -0.129 0.000 2.868 193 T HA 0.900 5.251 4.350 0.000 0.000 0.306 193 T C -0.919 173.662 174.700 -0.197 0.000 1.224 193 T CA 0.709 62.652 62.100 -0.261 0.000 1.012 193 T CB 1.595 70.353 68.868 -0.184 0.000 1.221 193 T HN 1.948 nan 8.240 nan 0.000 0.499 194 A N 3.892 126.569 122.820 -0.239 0.000 2.577 194 A HA 0.829 5.149 4.320 0.000 0.000 0.297 194 A C -3.145 174.357 177.584 -0.137 0.000 1.060 194 A CA -1.303 50.651 52.037 -0.139 0.000 0.697 194 A CB 1.508 20.455 19.000 -0.089 0.000 1.281 194 A HN 0.580 nan 8.150 nan 0.000 0.402 195 P HA 0.336 nan 4.420 nan 0.000 0.275 195 P C 1.025 178.295 177.300 -0.050 0.000 1.266 195 P CA 0.536 63.607 63.100 -0.047 0.000 0.793 195 P CB 0.818 32.504 31.700 -0.023 0.000 1.074 196 A N 1.333 124.132 122.820 -0.034 0.000 1.978 196 A HA -0.199 4.121 4.320 0.000 0.000 0.220 196 A C 1.328 178.899 177.584 -0.023 0.000 1.170 196 A CA 1.944 53.964 52.037 -0.028 0.000 0.636 196 A CB -1.673 17.316 19.000 -0.020 0.000 0.810 196 A HN 0.742 nan 8.150 nan 0.000 0.448 197 N N 0.921 119.611 118.700 -0.017 0.000 2.878 197 N HA 0.068 4.808 4.740 0.000 0.000 0.282 197 N C -0.122 175.384 175.510 -0.007 0.000 1.284 197 N CA 0.757 53.801 53.050 -0.010 0.000 1.053 197 N CB -0.953 37.532 38.487 -0.003 0.000 1.382 197 N HN 0.419 nan 8.380 nan 0.000 0.529 198 T N -3.885 110.661 114.554 -0.015 0.000 2.926 198 T HA 0.621 4.971 4.350 0.000 0.000 0.289 198 T C -0.466 174.239 174.700 0.008 0.000 1.054 198 T CA -0.891 61.206 62.100 -0.005 0.000 1.015 198 T CB 1.485 70.325 68.868 -0.047 0.000 1.167 198 T HN -0.113 nan 8.240 nan 0.000 0.526 199 V N 1.640 121.576 119.914 0.037 0.000 2.384 199 V HA 0.546 4.666 4.120 0.000 0.000 0.287 199 V C -1.125 175.042 176.094 0.122 0.000 1.020 199 V CA -0.706 61.601 62.300 0.012 0.000 0.850 199 V CB 1.019 32.828 31.823 -0.023 0.000 0.987 199 V HN 0.885 nan 8.190 nan 0.000 0.436 200 W N 6.061 127.220 121.300 -0.235 0.000 2.835 200 W HA 0.344 5.004 4.660 0.000 0.000 0.326 200 W C 0.361 176.750 176.519 -0.217 0.000 1.024 200 W CA -0.455 56.753 57.345 -0.229 0.000 1.267 200 W CB 0.841 30.211 29.460 -0.149 0.000 1.267 200 W HN 0.891 nan 8.180 nan 0.000 0.412 201 H N 1.593 120.108 119.070 -0.924 0.000 3.211 201 H HA -0.189 4.367 4.556 0.000 0.000 0.240 201 H C 1.254 176.063 175.328 -0.866 0.000 1.148 201 H CA 2.121 57.634 56.048 -0.892 0.000 1.160 201 H CB -1.536 27.924 29.762 -0.505 0.000 1.232 201 H HN 0.448 nan 8.280 nan 0.000 0.321 202 T N -2.396 111.654 114.554 -0.841 0.000 3.145 202 T HA 0.552 4.902 4.350 0.000 0.000 0.281 202 T C 0.960 175.214 174.700 -0.744 0.000 1.003 202 T CA 0.444 62.177 62.100 -0.612 0.000 0.901 202 T CB 1.645 70.352 68.868 -0.269 0.000 1.112 202 T HN 0.734 nan 8.240 nan 0.000 0.535 203 G N 0.508 108.539 108.800 -1.280 0.000 2.313 203 G HA2 0.530 4.490 3.960 0.000 0.000 0.296 203 G HA3 0.530 4.490 3.960 0.000 0.000 0.296 203 G C -1.166 173.565 174.900 -0.281 0.000 1.356 203 G CA -0.481 44.273 45.100 -0.577 0.000 0.833 203 G HN 0.554 nan 8.290 nan 0.000 0.552 204 A N -0.350 122.541 122.820 0.120 0.000 2.498 204 A HA 0.573 4.893 4.320 0.000 0.000 0.239 204 A C 0.381 178.050 177.584 0.141 0.000 1.068 204 A CA 0.333 52.504 52.037 0.223 0.000 0.766 204 A CB -0.153 18.950 19.000 0.171 0.000 1.003 204 A HN 0.693 nan 8.150 nan 0.000 0.497 205 N N 0.158 118.984 118.700 0.210 0.000 2.362 205 N HA 0.592 5.332 4.740 0.000 0.000 0.298 205 N C -0.416 175.221 175.510 0.212 0.000 1.048 205 N CA -0.209 52.974 53.050 0.222 0.000 0.858 205 N CB 1.927 40.605 38.487 0.319 0.000 1.218 205 N HN 0.855 nan 8.380 nan 0.000 0.488 206 A N 1.565 124.487 122.820 0.170 0.000 2.306 206 A HA 0.615 4.935 4.320 0.000 0.000 0.330 206 A C -0.505 177.128 177.584 0.082 0.000 1.146 206 A CA -0.544 51.565 52.037 0.120 0.000 0.827 206 A CB 0.419 19.460 19.000 0.068 0.000 1.178 206 A HN 0.521 nan 8.150 nan 0.000 0.490 207 L N 1.199 122.415 121.223 -0.012 0.000 2.464 207 L HA 0.424 4.764 4.340 0.000 0.000 0.264 207 L C 1.265 177.833 176.870 -0.503 0.000 1.199 207 L CA 0.715 55.334 54.840 -0.368 0.000 0.818 207 L CB 0.233 42.161 42.059 -0.219 0.000 1.102 207 L HN 0.827 nan 8.230 nan 0.000 0.473 208 A N 1.581 123.793 122.820 -1.013 0.000 2.520 208 A HA 0.145 4.465 4.320 0.000 0.000 0.235 208 A C 1.252 178.711 177.584 -0.209 0.000 1.065 208 A CA 0.235 52.027 52.037 -0.410 0.000 0.764 208 A CB -0.040 18.814 19.000 -0.244 0.000 1.002 208 A HN 0.806 nan 8.150 nan 0.000 0.502 209 S N -0.349 115.299 115.700 -0.086 0.000 2.515 209 S HA 0.094 4.564 4.470 0.000 0.000 0.231 209 S C 0.823 175.412 174.600 -0.018 0.000 0.987 209 S CA 1.357 59.534 58.200 -0.038 0.000 0.936 209 S CB -0.189 63.005 63.200 -0.010 0.000 0.766 209 S HN 0.981 nan 8.310 nan 0.000 0.528 210 T N -0.235 114.312 114.554 -0.011 0.000 2.769 210 T HA 0.584 4.934 4.350 0.000 0.000 0.306 210 T C -1.460 173.267 174.700 0.045 0.000 1.400 210 T CA -0.337 61.774 62.100 0.018 0.000 1.007 210 T CB 1.201 70.082 68.868 0.021 0.000 1.392 210 T HN 0.088 nan 8.240 nan 0.000 0.500 211 A N 0.240 123.098 122.820 0.065 0.000 2.425 211 A HA 0.588 4.908 4.320 0.000 0.000 0.242 211 A C 1.530 179.149 177.584 0.057 0.000 1.077 211 A CA 0.853 52.947 52.037 0.096 0.000 0.781 211 A CB -0.810 18.253 19.000 0.105 0.000 1.020 211 A HN 2.165 nan 8.150 nan 0.000 0.494 212 G N 0.610 109.429 108.800 0.030 0.000 2.232 212 G HA2 -0.152 3.808 3.960 0.000 0.000 0.226 212 G HA3 -0.152 3.808 3.960 0.000 0.000 0.226 212 G C -0.214 174.679 174.900 -0.012 0.000 0.996 212 G CA 0.305 45.395 45.100 -0.017 0.000 0.626 212 G HN 0.801 nan 8.290 nan 0.000 0.509 213 D N 2.299 122.724 120.400 0.041 0.000 2.192 213 D HA 0.534 5.174 4.640 0.000 0.000 0.246 213 D C -2.118 174.244 176.300 0.104 0.000 1.042 213 D CA -1.229 52.807 54.000 0.061 0.000 0.847 213 D CB 2.245 43.092 40.800 0.078 0.000 1.186 213 D HN 0.195 nan 8.370 nan 0.000 0.461 214 P HA 0.214 nan 4.420 nan 0.000 0.277 214 P C -1.078 176.160 177.300 -0.104 0.000 1.240 214 P CA -0.241 62.767 63.100 -0.152 0.000 0.798 214 P CB 0.606 32.179 31.700 -0.211 0.000 0.979 215 Y N -1.273 118.701 120.300 -0.544 0.000 2.656 215 Y HA 0.740 5.290 4.550 0.000 0.000 0.334 215 Y C -1.755 173.676 175.900 -0.782 0.000 1.179 215 Y CA -1.552 56.277 58.100 -0.452 0.000 1.050 215 Y CB 0.745 39.170 38.460 -0.057 0.000 1.308 215 Y HN 0.118 nan 8.280 nan 0.000 0.456 216 F N 1.538 121.565 119.950 0.130 0.000 2.565 216 F HA 0.745 5.272 4.527 0.000 0.000 0.313 216 F C -0.822 175.227 175.800 0.415 0.000 1.091 216 F CA -1.158 56.864 58.000 0.036 0.000 0.915 216 F CB 2.280 41.066 39.000 -0.357 0.000 1.208 216 F HN 0.387 nan 8.300 nan 0.000 0.453 217 I N 2.491 123.460 120.570 0.665 0.000 2.468 217 I HA 0.529 4.699 4.170 0.000 0.000 0.284 217 I C -0.235 176.108 176.117 0.377 0.000 1.038 217 I CA -0.841 60.802 61.300 0.572 0.000 1.083 217 I CB 1.561 39.872 38.000 0.518 0.000 1.223 217 I HN 0.771 nan 8.210 nan 0.000 0.443 218 A N 4.826 127.619 122.820 -0.045 0.000 2.386 218 A HA 0.216 4.536 4.320 0.000 0.000 0.248 218 A C 0.299 177.844 177.584 -0.066 0.000 1.082 218 A CA -0.240 51.399 52.037 -0.664 0.000 0.789 218 A CB 0.195 18.177 19.000 -1.697 0.000 1.025 218 A HN 0.753 nan 8.150 nan 0.000 0.490 219 N N 0.585 119.254 118.700 -0.051 0.000 2.374 219 N HA 0.231 4.972 4.740 0.000 0.000 0.269 219 N C 1.226 176.740 175.510 0.006 0.000 1.310 219 N CA 1.850 54.960 53.050 0.100 0.000 0.877 219 N CB -0.030 38.525 38.487 0.113 0.000 1.096 219 N HN 1.442 nan 8.380 nan 0.000 0.484 220 G N 2.656 111.473 108.800 0.028 0.000 2.162 220 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 220 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 220 G C 0.572 175.297 174.900 -0.291 0.000 0.976 220 G CA 0.437 45.445 45.100 -0.153 0.000 0.655 220 G HN 0.690 nan 8.290 nan 0.000 0.533 221 W N 0.627 121.920 121.300 -0.011 0.000 3.177 221 W HA 0.516 5.177 4.660 0.000 0.000 0.309 221 W C 1.702 178.247 176.519 0.044 0.000 1.224 221 W CA 0.033 57.361 57.345 -0.028 0.000 1.718 221 W CB 0.470 29.860 29.460 -0.117 0.000 1.078 221 W HN 0.485 nan 8.180 nan 0.000 0.618 222 G N 1.252 110.227 108.800 0.292 0.000 2.557 222 G HA2 0.415 4.375 3.960 0.000 0.000 0.292 222 G HA3 0.415 4.375 3.960 0.000 0.000 0.292 222 G C -2.377 172.621 174.900 0.164 0.000 1.237 222 G CA -1.136 44.127 45.100 0.270 0.000 0.978 222 G HN -0.344 nan 8.290 nan 0.000 0.498 223 P HA 0.251 nan 4.420 nan 0.000 0.271 223 P C -0.822 176.474 177.300 -0.006 0.000 1.218 223 P CA 0.138 63.250 63.100 0.021 0.000 0.780 223 P CB 1.122 32.856 31.700 0.056 0.000 0.901 224 K N 1.442 121.733 120.400 -0.181 0.000 2.443 224 K HA 0.599 4.920 4.320 0.000 0.000 0.251 224 K C -1.157 175.241 176.600 -0.337 0.000 0.972 224 K CA -0.605 55.639 56.287 -0.072 0.000 0.833 224 K CB 1.887 34.432 32.500 0.075 0.000 1.317 224 K HN 0.363 nan 8.250 nan 0.000 0.441 225 Y N 0.683 121.074 120.300 0.151 0.000 2.433 225 Y HA 0.366 4.916 4.550 0.000 0.000 0.337 225 Y C -1.057 174.888 175.900 0.075 0.000 1.026 225 Y CA -0.988 57.191 58.100 0.132 0.000 1.037 225 Y CB 1.591 40.088 38.460 0.061 0.000 1.245 225 Y HN 0.322 nan 8.280 nan 0.000 0.443 226 L N 4.720 126.021 121.223 0.129 0.000 2.272 226 L HA 0.499 4.839 4.340 0.000 0.000 0.289 226 L C -0.654 176.190 176.870 -0.044 0.000 1.032 226 L CA -0.236 54.508 54.840 -0.161 0.000 0.810 226 L CB 0.649 42.251 42.059 -0.762 0.000 1.205 226 L HN 0.690 nan 8.230 nan 0.000 0.422 227 N N 2.694 121.389 118.700 -0.008 0.000 2.400 227 N HA 0.257 4.997 4.740 0.000 0.000 0.288 227 N C -0.564 174.944 175.510 -0.004 0.000 1.024 227 N CA -0.210 52.842 53.050 0.004 0.000 0.894 227 N CB 1.743 40.253 38.487 0.039 0.000 1.173 227 N HN 0.679 nan 8.380 nan 0.000 0.487 228 S N 2.582 118.245 115.700 -0.061 0.000 2.593 228 S HA 0.084 4.554 4.470 0.000 0.000 0.236 228 S C 1.281 175.703 174.600 -0.297 0.000 0.991 228 S CA -0.330 57.799 58.200 -0.118 0.000 0.963 228 S CB 0.450 63.644 63.200 -0.010 0.000 0.865 228 S HN 0.638 nan 8.310 nan 0.000 0.488 229 Q N 0.457 120.000 119.800 -0.429 0.000 2.123 229 Q HA 0.019 4.359 4.340 0.000 0.000 0.199 229 Q C -0.439 175.031 176.000 -0.882 0.000 0.966 229 Q CA 1.184 56.508 55.803 -0.799 0.000 0.845 229 Q CB 0.161 28.113 28.738 -1.310 0.000 0.907 229 Q HN 0.636 nan 8.270 nan 0.000 0.439 230 Y N -0.769 119.444 120.300 -0.144 0.000 2.473 230 Y HA 0.505 5.055 4.550 0.000 0.000 0.345 230 Y C 0.404 176.166 175.900 -0.230 0.000 0.932 230 Y CA -0.270 57.717 58.100 -0.187 0.000 1.124 230 Y CB 0.734 39.115 38.460 -0.131 0.000 1.162 230 Y HN 0.172 nan 8.280 nan 0.000 0.629 231 G N -0.177 108.465 108.800 -0.263 0.000 2.660 231 G HA2 -0.245 3.715 3.960 0.000 0.000 0.215 231 G HA3 -0.245 3.715 3.960 0.000 0.000 0.215 231 G C -1.389 173.354 174.900 -0.261 0.000 1.345 231 G CA -1.088 43.829 45.100 -0.305 0.000 0.877 231 G HN 0.133 nan 8.290 nan 0.000 0.549 232 Y N 1.470 121.731 120.300 -0.064 0.000 2.330 232 Y HA 0.654 5.204 4.550 0.000 0.000 0.336 232 Y C 0.962 176.740 175.900 -0.203 0.000 1.036 232 Y CA -0.285 57.690 58.100 -0.210 0.000 1.125 232 Y CB 1.768 39.973 38.460 -0.426 0.000 1.194 232 Y HN 0.582 nan 8.280 nan 0.000 0.469 233 Q N 3.469 123.313 119.800 0.074 0.000 2.347 233 Q HA 0.636 4.976 4.340 0.000 0.000 0.271 233 Q C -1.407 174.616 176.000 0.039 0.000 1.064 233 Q CA -0.757 55.071 55.803 0.042 0.000 0.800 233 Q CB 3.049 31.819 28.738 0.053 0.000 1.304 233 Q HN 0.611 nan 8.270 nan 0.000 0.438 234 I N 2.172 122.774 120.570 0.053 0.000 2.382 234 I HA 0.347 4.517 4.170 0.000 0.000 0.286 234 I C -0.660 175.483 176.117 0.043 0.000 1.002 234 I CA -0.926 60.424 61.300 0.083 0.000 1.135 234 I CB 1.700 39.812 38.000 0.188 0.000 1.288 234 I HN 0.239 nan 8.210 nan 0.000 0.448 235 V N 5.376 125.325 119.914 0.058 0.000 2.439 235 V HA 0.624 4.744 4.120 0.000 0.000 0.282 235 V C 0.410 176.547 176.094 0.071 0.000 1.039 235 V CA -0.491 61.807 62.300 -0.002 0.000 0.913 235 V CB 1.521 33.328 31.823 -0.027 0.000 0.983 235 V HN 0.817 nan 8.190 nan 0.000 0.460 236 A N 7.054 129.838 122.820 -0.061 0.000 2.431 236 A HA 0.754 5.074 4.320 0.000 0.000 0.318 236 A C -2.740 174.702 177.584 -0.237 0.000 1.330 236 A CA -1.712 50.293 52.037 -0.054 0.000 0.804 236 A CB 0.645 19.607 19.000 -0.064 0.000 1.135 236 A HN 0.626 nan 8.150 nan 0.000 0.483 237 P HA 0.141 nan 4.420 nan 0.000 0.265 237 P C -0.044 177.292 177.300 0.061 0.000 1.193 237 P CA 0.258 63.326 63.100 -0.055 0.000 0.765 237 P CB 0.289 32.038 31.700 0.083 0.000 0.823 238 F N 1.392 121.306 119.950 -0.061 0.000 2.592 238 F HA 0.172 4.699 4.527 0.000 0.000 0.280 238 F C 0.718 176.562 175.800 0.073 0.000 1.083 238 F CA 0.303 58.210 58.000 -0.155 0.000 1.365 238 F CB 0.095 38.611 39.000 -0.806 0.000 1.100 238 F HN -0.021 nan 8.300 nan 0.000 0.633 239 V N 0.926 120.932 119.914 0.153 0.000 2.569 239 V HA 0.467 4.587 4.120 0.000 0.000 0.301 239 V C -0.059 175.973 176.094 -0.104 0.000 1.044 239 V CA -0.662 61.664 62.300 0.043 0.000 0.874 239 V CB 1.599 33.294 31.823 -0.212 0.000 1.002 239 V HN 0.256 nan 8.190 nan 0.000 0.424 240 T N 1.497 116.010 114.554 -0.068 0.000 2.841 240 T HA 0.725 5.075 4.350 0.000 0.000 0.276 240 T C 1.382 176.015 174.700 -0.112 0.000 1.003 240 T CA 0.085 62.128 62.100 -0.095 0.000 0.995 240 T CB 1.900 70.743 68.868 -0.041 0.000 1.260 240 T HN 0.745 nan 8.240 nan 0.000 0.581 241 A N 0.560 123.333 122.820 -0.079 0.000 1.948 241 A HA -0.058 4.262 4.320 0.000 0.000 0.220 241 A C 2.367 179.943 177.584 -0.013 0.000 1.177 241 A CA 2.639 54.647 52.037 -0.047 0.000 0.636 241 A CB -2.021 16.967 19.000 -0.020 0.000 0.815 241 A HN 0.929 nan 8.150 nan 0.000 0.449 242 T N -0.179 114.372 114.554 -0.004 0.000 2.665 242 T HA -0.213 4.137 4.350 0.000 0.000 0.268 242 T C 2.046 176.773 174.700 0.045 0.000 1.035 242 T CA 2.098 64.208 62.100 0.016 0.000 1.151 242 T CB -0.261 68.610 68.868 0.006 0.000 0.862 242 T HN 0.638 nan 8.240 nan 0.000 0.438 243 Q N 0.359 120.195 119.800 0.061 0.000 2.163 243 Q HA 0.378 4.718 4.340 0.000 0.000 0.198 243 Q C 2.455 178.593 176.000 0.231 0.000 0.954 243 Q CA 1.098 57.008 55.803 0.178 0.000 0.851 243 Q CB -0.398 28.519 28.738 0.299 0.000 0.928 243 Q HN 0.526 nan 8.270 nan 0.000 0.459 244 A N -0.206 122.635 122.820 0.036 0.000 1.930 244 A HA -0.132 4.189 4.320 0.000 0.000 0.215 244 A C 0.883 178.545 177.584 0.130 0.000 1.176 244 A CA 0.711 52.749 52.037 0.001 0.000 0.632 244 A CB 0.008 18.772 19.000 -0.393 0.000 0.819 244 A HN 0.247 nan 8.150 nan 0.000 0.445 245 Q N -0.329 119.516 119.800 0.075 0.000 2.174 245 Q HA -0.297 4.043 4.340 0.000 0.000 0.427 245 Q C 0.985 177.042 176.000 0.095 0.000 0.692 245 Q CA 1.983 57.834 55.803 0.080 0.000 0.909 245 Q CB -1.552 27.239 28.738 0.088 0.000 3.026 245 Q HN 0.881 nan 8.270 nan 0.000 0.891 246 D N 0.427 120.889 120.400 0.104 0.000 2.350 246 D HA -0.092 4.548 4.640 0.000 0.000 0.216 246 D C 1.441 177.822 176.300 0.136 0.000 0.968 246 D CA 1.836 55.897 54.000 0.101 0.000 0.894 246 D CB -0.441 40.407 40.800 0.080 0.000 0.909 246 D HN 0.647 nan 8.370 nan 0.000 0.520 247 T N -1.996 112.676 114.554 0.197 0.000 3.007 247 T HA -0.188 4.162 4.350 0.000 0.000 0.270 247 T C 0.987 175.873 174.700 0.310 0.000 1.107 247 T CA 0.560 62.823 62.100 0.271 0.000 1.118 247 T CB -0.645 68.476 68.868 0.422 0.000 0.889 247 T HN 0.148 nan 8.240 nan 0.000 0.506 248 N N 1.409 120.242 118.700 0.222 0.000 2.681 248 N HA -0.182 4.558 4.740 0.000 0.000 0.259 248 N C -0.657 175.001 175.510 0.247 0.000 1.066 248 N CA 1.012 54.166 53.050 0.172 0.000 0.717 248 N CB -1.982 36.592 38.487 0.146 0.000 0.885 248 N HN 0.976 nan 8.380 nan 0.000 0.547 249 Y N -2.527 117.777 120.300 0.007 0.000 2.689 249 Y HA 0.756 5.306 4.550 0.000 0.000 0.333 249 Y C -0.475 175.384 175.900 -0.068 0.000 1.208 249 Y CA -0.455 57.626 58.100 -0.032 0.000 1.055 249 Y CB 0.500 38.929 38.460 -0.051 0.000 1.304 249 Y HN 0.180 nan 8.280 nan 0.000 0.455 250 T N 0.608 115.107 114.554 -0.092 0.000 2.916 250 T HA 0.795 5.145 4.350 0.000 0.000 0.292 250 T C -1.764 172.893 174.700 -0.073 0.000 1.064 250 T CA -0.700 61.286 62.100 -0.190 0.000 1.011 250 T CB 2.082 70.902 68.868 -0.081 0.000 1.152 250 T HN 1.115 nan 8.240 nan 0.000 0.510 251 L N 1.208 122.376 121.223 -0.091 0.000 2.505 251 L HA 0.812 5.152 4.340 0.000 0.000 0.259 251 L C -0.830 175.965 176.870 -0.125 0.000 0.952 251 L CA 0.254 55.058 54.840 -0.061 0.000 0.840 251 L CB 2.030 44.118 42.059 0.048 0.000 1.358 251 L HN 1.373 nan 8.230 nan 0.000 0.409 252 S N 0.519 116.086 115.700 -0.223 0.000 2.669 252 S HA 0.748 5.218 4.470 0.000 0.000 0.266 252 S C -0.830 173.421 174.600 -0.583 0.000 1.149 252 S CA -0.219 57.637 58.200 -0.573 0.000 0.842 252 S CB 1.133 64.135 63.200 -0.331 0.000 1.160 252 S HN 1.015 nan 8.310 nan 0.000 0.487 253 T N -0.690 113.452 114.554 -0.686 0.000 2.895 253 T HA 0.790 5.140 4.350 0.000 0.000 0.283 253 T C -0.492 174.046 174.700 -0.269 0.000 1.014 253 T CA -0.776 61.102 62.100 -0.370 0.000 1.037 253 T CB 0.644 69.376 68.868 -0.227 0.000 1.006 253 T HN 0.676 nan 8.240 nan 0.000 0.468 254 I N 2.237 122.657 120.570 -0.249 0.000 2.410 254 I HA 0.335 4.505 4.170 0.000 0.000 0.286 254 I C -0.050 175.934 176.117 -0.223 0.000 1.009 254 I CA -0.764 60.387 61.300 -0.248 0.000 1.111 254 I CB 2.028 39.802 38.000 -0.376 0.000 1.262 254 I HN 0.656 nan 8.210 nan 0.000 0.443 255 S N 7.295 122.900 115.700 -0.158 0.000 2.578 255 S HA 0.744 5.214 4.470 0.000 0.000 0.283 255 S C -0.324 174.159 174.600 -0.195 0.000 1.195 255 S CA -0.645 57.394 58.200 -0.269 0.000 1.050 255 S CB 1.412 64.496 63.200 -0.193 0.000 1.012 255 S HN 0.459 nan 8.310 nan 0.000 0.511 256 M N 1.991 121.424 119.600 -0.278 0.000 2.501 256 M HA 0.415 4.895 4.480 0.000 0.000 0.293 256 M C -0.080 176.198 176.300 -0.037 0.000 1.192 256 M CA -0.613 54.626 55.300 -0.102 0.000 0.886 256 M CB 2.372 34.945 32.600 -0.046 0.000 1.710 256 M HN 0.708 nan 8.290 nan 0.000 0.457 257 S N 0.044 115.666 115.700 -0.130 0.000 2.713 257 S HA 0.667 5.137 4.470 0.000 0.000 0.277 257 S C 0.233 174.900 174.600 0.112 0.000 1.168 257 S CA -0.580 57.554 58.200 -0.111 0.000 0.994 257 S CB 0.893 63.761 63.200 -0.554 0.000 1.054 257 S HN 0.760 nan 8.310 nan 0.000 0.555 258 T N -0.680 114.031 114.554 0.262 0.000 2.726 258 T HA 0.378 4.729 4.350 0.000 0.000 0.294 258 T C 0.046 174.793 174.700 0.078 0.000 1.013 258 T CA -0.504 61.717 62.100 0.202 0.000 0.996 258 T CB -0.148 68.876 68.868 0.260 0.000 1.016 258 T HN 0.628 nan 8.240 nan 0.000 0.529 259 T N 3.082 117.598 114.554 -0.063 0.000 2.767 259 T HA 0.466 4.816 4.350 0.000 0.000 0.288 259 T C -2.307 172.177 174.700 -0.361 0.000 0.963 259 T CA -0.853 61.106 62.100 -0.236 0.000 1.019 259 T CB 0.834 69.562 68.868 -0.234 0.000 0.923 259 T HN 0.491 nan 8.240 nan 0.000 0.468 260 P HA 0.097 nan 4.420 nan 0.000 0.269 260 P C 0.908 177.960 177.300 -0.412 0.000 1.215 260 P CA -0.267 62.411 63.100 -0.702 0.000 0.780 260 P CB 0.468 31.486 31.700 -1.137 0.000 0.898 261 S N -0.070 115.451 115.700 -0.299 0.000 2.440 261 S HA -0.154 4.316 4.470 0.000 0.000 0.238 261 S C 1.313 175.786 174.600 -0.213 0.000 1.010 261 S CA 1.616 59.688 58.200 -0.214 0.000 0.972 261 S CB -1.444 61.670 63.200 -0.144 0.000 0.774 261 S HN 0.632 nan 8.310 nan 0.000 0.501 262 T N -0.913 113.491 114.554 -0.250 0.000 3.144 262 T HA 0.423 4.773 4.350 0.000 0.000 0.249 262 T C 0.209 174.778 174.700 -0.219 0.000 1.089 262 T CA -0.373 61.602 62.100 -0.207 0.000 0.989 262 T CB -0.155 68.596 68.868 -0.195 0.000 0.992 262 T HN 0.185 nan 8.240 nan 0.000 0.540 263 V N 1.902 121.661 119.914 -0.258 0.000 2.495 263 V HA 0.385 4.505 4.120 0.000 0.000 0.298 263 V C 0.141 176.113 176.094 -0.202 0.000 1.031 263 V CA -0.839 61.321 62.300 -0.234 0.000 0.871 263 V CB 1.707 33.355 31.823 -0.291 0.000 0.988 263 V HN 0.298 nan 8.190 nan 0.000 0.432 264 T N 4.271 118.728 114.554 -0.163 0.000 2.814 264 T HA 0.247 4.597 4.350 0.000 0.000 0.297 264 T C 0.162 174.757 174.700 -0.175 0.000 0.956 264 T CA -0.134 61.867 62.100 -0.165 0.000 1.123 264 T CB 0.950 69.729 68.868 -0.149 0.000 0.902 264 T HN 0.399 nan 8.240 nan 0.000 0.528 265 V N 8.601 128.390 119.914 -0.208 0.000 2.458 265 V HA 0.109 4.229 4.120 0.000 0.000 0.287 265 V C -1.301 174.613 176.094 -0.299 0.000 1.009 265 V CA -1.244 60.916 62.300 -0.233 0.000 1.091 265 V CB -0.271 31.439 31.823 -0.189 0.000 0.960 265 V HN 0.752 nan 8.190 nan 0.000 0.476 266 P HA 0.164 nan 4.420 nan 0.000 0.272 266 P C -0.260 176.628 177.300 -0.687 0.000 1.230 266 P CA -0.201 62.486 63.100 -0.688 0.000 0.788 266 P CB 0.649 31.584 31.700 -1.273 0.000 0.949 267 T N 2.175 116.328 114.554 -0.670 0.000 2.829 267 T HA 0.363 4.713 4.350 0.000 0.000 0.282 267 T C -0.633 173.620 174.700 -0.745 0.000 0.990 267 T CA 0.028 61.815 62.100 -0.522 0.000 1.028 267 T CB 0.308 68.993 68.868 -0.305 0.000 0.951 267 T HN 0.334 nan 8.240 nan 0.000 0.460 268 W N 1.139 122.121 121.300 -0.530 0.000 2.706 268 W HA 0.652 5.312 4.660 0.000 0.000 0.346 268 W C 0.247 176.519 176.519 -0.413 0.000 1.071 268 W CA -0.732 56.248 57.345 -0.608 0.000 1.206 268 W CB 1.586 30.621 29.460 -0.708 0.000 1.413 268 W HN 0.487 nan 8.180 nan 0.000 0.542 269 S N 2.317 117.869 115.700 -0.246 0.000 2.614 269 S HA 0.527 4.997 4.470 0.000 0.000 0.259 269 S C -1.537 172.954 174.600 -0.183 0.000 1.118 269 S CA -0.687 57.490 58.200 -0.038 0.000 1.065 269 S CB -0.379 62.807 63.200 -0.024 0.000 1.121 269 S HN 0.268 nan 8.310 nan 0.000 0.458 270 F N 3.919 124.024 119.950 0.257 0.000 2.470 270 F HA 0.503 5.030 4.527 0.000 0.000 0.329 270 F C -1.342 174.543 175.800 0.142 0.000 1.072 270 F CA -1.991 56.130 58.000 0.201 0.000 0.989 270 F CB 0.918 40.052 39.000 0.224 0.000 1.193 270 F HN 0.318 nan 8.300 nan 0.000 0.481 271 P HA -0.040 nan 4.420 nan 0.000 0.216 271 P C 0.308 177.727 177.300 0.197 0.000 1.153 271 P CA 1.102 64.328 63.100 0.210 0.000 0.858 271 P CB 0.100 31.911 31.700 0.186 0.000 0.789 272 G N -1.557 107.377 108.800 0.222 0.000 2.454 272 G HA2 0.585 4.545 3.960 0.000 0.000 0.329 272 G HA3 0.585 4.545 3.960 0.000 0.000 0.329 272 G C -0.786 174.193 174.900 0.131 0.000 1.177 272 G CA -0.244 44.953 45.100 0.161 0.000 0.951 272 G HN 0.241 nan 8.290 nan 0.000 0.485 273 A N -0.951 121.921 122.820 0.087 0.000 2.507 273 A HA 0.503 4.823 4.320 0.000 0.000 0.235 273 A C 0.819 178.448 177.584 0.074 0.000 1.070 273 A CA 0.631 52.659 52.037 -0.014 0.000 0.768 273 A CB -0.601 18.416 19.000 0.028 0.000 1.011 273 A HN 2.083 nan 8.150 nan 0.000 0.502 274 C N -1.219 118.003 119.300 -0.129 0.000 3.318 274 C HA 1.011 5.471 4.460 0.000 0.000 0.322 274 C C -0.221 174.607 174.990 -0.270 0.000 1.398 274 C CA -0.065 58.850 59.018 -0.172 0.000 1.339 274 C CB 0.935 28.508 27.740 -0.279 0.000 1.668 274 C HN 2.313 nan 8.230 nan 0.000 0.462 275 A N 0.456 123.042 122.820 -0.390 0.000 2.601 275 A HA 0.991 5.311 4.320 0.000 0.000 0.291 275 A C -1.299 176.095 177.584 -0.317 0.000 1.075 275 A CA -0.295 51.546 52.037 -0.327 0.000 0.671 275 A CB 1.164 20.161 19.000 -0.004 0.000 1.277 275 A HN 2.325 nan 8.150 nan 0.000 0.417 276 F N -1.262 118.530 119.950 -0.264 0.000 2.654 276 F HA 0.791 5.318 4.527 0.000 0.000 0.308 276 F C -0.921 174.747 175.800 -0.220 0.000 1.108 276 F CA -0.672 57.188 58.000 -0.233 0.000 0.957 276 F CB 1.707 40.625 39.000 -0.136 0.000 1.309 276 F HN 0.704 nan 8.300 nan 0.000 0.446 277 Q N 2.451 122.280 119.800 0.047 0.000 2.331 277 Q HA 0.634 4.974 4.340 0.000 0.000 0.267 277 Q C -1.568 174.442 176.000 0.017 0.000 1.006 277 Q CA -0.987 54.775 55.803 -0.068 0.000 0.818 277 Q CB 2.322 30.957 28.738 -0.171 0.000 1.276 277 Q HN 0.808 nan 8.270 nan 0.000 0.450 278 V N 4.734 124.660 119.914 0.020 0.000 2.585 278 V HA -0.045 4.075 4.120 0.000 0.000 0.296 278 V C 0.699 176.760 176.094 -0.055 0.000 1.035 278 V CA 0.260 62.559 62.300 -0.003 0.000 1.084 278 V CB 1.210 33.035 31.823 0.003 0.000 0.953 278 V HN 0.891 nan 8.190 nan 0.000 0.483 279 Q N 2.639 122.433 119.800 -0.010 0.000 2.387 279 Q HA 0.261 4.601 4.340 0.000 0.000 0.212 279 Q C 0.632 176.678 176.000 0.076 0.000 0.925 279 Q CA 0.570 56.406 55.803 0.054 0.000 0.901 279 Q CB 0.813 29.641 28.738 0.150 0.000 1.020 279 Q HN 0.861 nan 8.270 nan 0.000 0.545 280 E N -1.005 119.244 120.200 0.081 0.000 2.314 280 E HA 0.470 4.821 4.350 0.000 0.000 0.272 280 E C -0.519 176.137 176.600 0.093 0.000 0.884 280 E CA 0.020 56.493 56.400 0.122 0.000 0.753 280 E CB 1.659 31.494 29.700 0.226 0.000 1.213 280 E HN 0.229 nan 8.360 nan 0.000 0.432 281 G N 2.685 111.549 108.800 0.107 0.000 2.545 281 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 281 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 281 G C -1.059 173.868 174.900 0.046 0.000 1.314 281 G CA -0.501 44.654 45.100 0.091 0.000 0.906 281 G HN 0.566 nan 8.290 nan 0.000 0.563 282 R N -1.022 119.495 120.500 0.029 0.000 2.514 282 R HA 0.591 4.931 4.340 0.000 0.000 0.296 282 R C -1.205 175.086 176.300 -0.015 0.000 1.012 282 R CA -0.753 55.353 56.100 0.010 0.000 0.897 282 R CB 2.472 32.780 30.300 0.013 0.000 1.184 282 R HN 0.538 nan 8.270 nan 0.000 0.440 283 V N 3.477 123.376 119.914 -0.025 0.000 2.531 283 V HA 0.358 4.478 4.120 0.000 0.000 0.301 283 V C -0.143 175.902 176.094 -0.082 0.000 1.034 283 V CA -0.917 61.350 62.300 -0.054 0.000 0.865 283 V CB 2.233 34.041 31.823 -0.026 0.000 0.995 283 V HN 0.446 nan 8.190 nan 0.000 0.424 284 V N 5.220 124.962 119.914 -0.287 0.000 2.439 284 V HA 0.526 4.646 4.120 0.000 0.000 0.282 284 V C -0.126 175.871 176.094 -0.162 0.000 1.039 284 V CA -0.446 61.645 62.300 -0.350 0.000 0.913 284 V CB 1.789 33.112 31.823 -0.832 0.000 0.983 284 V HN 0.604 nan 8.190 nan 0.000 0.460 285 V N 5.384 125.311 119.914 0.022 0.000 2.531 285 V HA 0.498 4.618 4.120 0.000 0.000 0.301 285 V C -0.522 175.665 176.094 0.155 0.000 1.034 285 V CA -0.299 62.114 62.300 0.188 0.000 0.865 285 V CB 1.829 33.794 31.823 0.237 0.000 0.995 285 V HN 0.985 nan 8.190 nan 0.000 0.424 286 Q N 6.401 126.338 119.800 0.227 0.000 2.401 286 Q HA 0.554 4.894 4.340 0.000 0.000 0.260 286 Q C -1.491 174.668 176.000 0.265 0.000 1.034 286 Q CA -0.449 55.477 55.803 0.205 0.000 0.737 286 Q CB 1.375 30.219 28.738 0.177 0.000 1.227 286 Q HN 0.789 nan 8.270 nan 0.000 0.488 287 I N 3.489 124.207 120.570 0.248 0.000 2.354 287 I HA 0.480 4.650 4.170 0.000 0.000 0.292 287 I C 1.058 177.346 176.117 0.285 0.000 0.989 287 I CA -0.248 61.214 61.300 0.270 0.000 1.188 287 I CB 1.479 39.572 38.000 0.156 0.000 1.342 287 I HN 0.919 nan 8.210 nan 0.000 0.457 288 G N 5.682 114.620 108.800 0.230 0.000 2.611 288 G HA2 -0.380 3.580 3.960 0.000 0.000 0.301 288 G HA3 -0.380 3.580 3.960 0.000 0.000 0.301 288 G C 0.364 175.311 174.900 0.079 0.000 1.233 288 G CA 0.808 46.000 45.100 0.153 0.000 0.993 288 G HN 0.863 nan 8.290 nan 0.000 0.553 289 D N -0.229 120.145 120.400 -0.043 0.000 2.340 289 D HA 0.302 4.942 4.640 0.000 0.000 0.220 289 D C 0.726 176.951 176.300 -0.125 0.000 1.039 289 D CA 0.135 54.068 54.000 -0.112 0.000 0.866 289 D CB -0.126 40.565 40.800 -0.182 0.000 0.913 289 D HN 0.487 nan 8.370 nan 0.000 0.523 290 Y N 1.366 121.702 120.300 0.060 0.000 2.281 290 Y HA 0.448 4.998 4.550 0.000 0.000 0.337 290 Y C 1.189 177.123 175.900 0.057 0.000 1.304 290 Y CA -1.141 56.994 58.100 0.057 0.000 1.465 290 Y CB 0.471 38.967 38.460 0.059 0.000 1.350 290 Y HN -0.036 nan 8.280 nan 0.000 0.575 291 A N 1.146 124.119 122.820 0.254 0.000 2.425 291 A HA 0.566 4.886 4.320 0.000 0.000 0.249 291 A C -0.073 177.591 177.584 0.133 0.000 1.084 291 A CA -0.305 51.824 52.037 0.152 0.000 0.781 291 A CB -0.457 18.616 19.000 0.122 0.000 1.019 291 A HN 0.864 nan 8.150 nan 0.000 0.490 292 A N 2.510 125.397 122.820 0.112 0.000 2.545 292 A HA 0.487 4.807 4.320 0.000 0.000 0.253 292 A C 0.522 178.145 177.584 0.064 0.000 1.074 292 A CA 0.618 52.713 52.037 0.097 0.000 0.760 292 A CB -0.522 18.546 19.000 0.113 0.000 1.005 292 A HN 0.842 nan 8.150 nan 0.000 0.506 293 T N 2.723 117.300 114.554 0.039 0.000 2.848 293 T HA 0.380 4.730 4.350 0.000 0.000 0.285 293 T C -0.439 174.255 174.700 -0.009 0.000 0.995 293 T CA -0.467 61.643 62.100 0.018 0.000 0.970 293 T CB 1.419 70.295 68.868 0.013 0.000 0.976 293 T HN 0.743 nan 8.240 nan 0.000 0.441 294 E N 2.602 122.796 120.200 -0.010 0.000 2.200 294 E HA 0.432 4.782 4.350 0.000 0.000 0.283 294 E C -1.176 175.418 176.600 -0.010 0.000 1.015 294 E CA -0.654 55.733 56.400 -0.022 0.000 0.819 294 E CB 0.512 30.204 29.700 -0.012 0.000 1.081 294 E HN 0.277 nan 8.360 nan 0.000 0.397 295 L N 3.401 124.622 121.223 -0.003 0.000 2.317 295 L HA 0.552 4.892 4.340 0.000 0.000 0.281 295 L C 0.612 177.481 176.870 -0.001 0.000 1.024 295 L CA -0.128 54.709 54.840 -0.004 0.000 0.810 295 L CB 1.888 43.954 42.059 0.012 0.000 1.240 295 L HN 0.628 nan 8.230 nan 0.000 0.427 296 G N -0.048 108.743 108.800 -0.015 0.000 2.938 296 G HA2 0.487 4.447 3.960 0.000 0.000 0.258 296 G HA3 0.487 4.447 3.960 0.000 0.000 0.258 296 G C -0.639 174.232 174.900 -0.048 0.000 1.356 296 G CA -0.362 44.733 45.100 -0.009 0.000 1.052 296 G HN 0.633 nan 8.290 nan 0.000 0.550 297 S N -0.959 114.718 115.700 -0.037 0.000 2.596 297 S HA 0.365 4.835 4.470 0.000 0.000 0.298 297 S C 1.467 175.871 174.600 -0.327 0.000 1.255 297 S CA 0.827 58.967 58.200 -0.101 0.000 1.083 297 S CB 0.208 63.403 63.200 -0.009 0.000 0.837 297 S HN 2.551 nan 8.310 nan 0.000 0.499 298 G N 2.666 111.144 108.800 -0.537 0.000 2.225 298 G HA2 -0.232 3.728 3.960 0.000 0.000 0.254 298 G HA3 -0.232 3.728 3.960 0.000 0.000 0.254 298 G C -0.218 174.292 174.900 -0.651 0.000 0.988 298 G CA 0.168 44.623 45.100 -1.075 0.000 0.625 298 G HN 0.787 nan 8.290 nan 0.000 0.527 299 D N 0.277 120.460 120.400 -0.362 0.000 2.399 299 D HA 0.484 5.124 4.640 0.000 0.000 0.241 299 D C 0.440 176.552 176.300 -0.313 0.000 1.133 299 D CA 0.246 54.081 54.000 -0.274 0.000 0.890 299 D CB 1.794 42.509 40.800 -0.143 0.000 1.201 299 D HN 0.229 nan 8.370 nan 0.000 0.432 300 V N 0.817 120.523 119.914 -0.346 0.000 2.604 300 V HA 0.688 4.808 4.120 0.000 0.000 0.305 300 V C -0.111 175.715 176.094 -0.446 0.000 1.043 300 V CA -0.868 61.200 62.300 -0.388 0.000 0.888 300 V CB 1.790 33.404 31.823 -0.348 0.000 0.995 300 V HN 0.685 nan 8.190 nan 0.000 0.429 301 A N 4.169 126.550 122.820 -0.732 0.000 2.331 301 A HA 0.869 5.189 4.320 0.000 0.000 0.320 301 A C -1.342 175.807 177.584 -0.724 0.000 1.138 301 A CA -0.411 51.162 52.037 -0.773 0.000 0.790 301 A CB 1.115 19.514 19.000 -1.001 0.000 1.206 301 A HN 0.793 nan 8.150 nan 0.000 0.470 302 F N 2.698 122.138 119.950 -0.851 0.000 2.467 302 F HA 0.754 5.281 4.527 0.000 0.000 0.336 302 F C -1.162 174.310 175.800 -0.546 0.000 1.123 302 F CA -1.128 56.428 58.000 -0.740 0.000 0.964 302 F CB 1.326 39.704 39.000 -1.036 0.000 1.136 302 F HN 0.354 nan 8.300 nan 0.000 0.447 303 I N 8.089 127.850 120.570 -1.349 0.000 2.411 303 I HA 0.395 4.565 4.170 0.000 0.000 0.284 303 I C -2.400 173.103 176.117 -1.023 0.000 1.012 303 I CA -2.230 58.466 61.300 -1.007 0.000 1.119 303 I CB 1.503 38.946 38.000 -0.928 0.000 1.261 303 I HN 0.422 nan 8.210 nan 0.000 0.448 304 P HA 0.109 nan 4.420 nan 0.000 0.269 304 P C 0.384 177.626 177.300 -0.097 0.000 1.209 304 P CA -0.227 62.706 63.100 -0.277 0.000 0.776 304 P CB 0.515 32.210 31.700 -0.009 0.000 0.876 305 G N 1.077 109.880 108.800 0.006 0.000 2.414 305 G HA2 0.309 4.269 3.960 0.000 0.000 0.236 305 G HA3 0.309 4.269 3.960 0.000 0.000 0.236 305 G C 1.026 175.994 174.900 0.113 0.000 1.293 305 G CA 0.272 45.435 45.100 0.104 0.000 0.869 305 G HN 0.877 nan 8.290 nan 0.000 0.556 306 G N -0.249 108.640 108.800 0.148 0.000 2.179 306 G HA2 -0.199 3.762 3.960 0.000 0.000 0.260 306 G HA3 -0.199 3.762 3.960 0.000 0.000 0.260 306 G C 0.250 175.221 174.900 0.117 0.000 0.977 306 G CA 0.378 45.548 45.100 0.117 0.000 0.641 306 G HN 1.300 nan 8.290 nan 0.000 0.533 307 V N 1.382 121.382 119.914 0.143 0.000 2.398 307 V HA 0.396 4.516 4.120 0.000 0.000 0.286 307 V C 0.621 176.868 176.094 0.256 0.000 1.026 307 V CA -0.770 61.622 62.300 0.153 0.000 0.868 307 V CB 1.625 33.513 31.823 0.109 0.000 0.982 307 V HN 0.391 nan 8.190 nan 0.000 0.443 308 E N 4.477 124.802 120.200 0.208 0.000 2.392 308 E HA 0.434 4.785 4.350 0.000 0.000 0.264 308 E C -0.897 175.924 176.600 0.369 0.000 1.024 308 E CA 0.128 56.659 56.400 0.219 0.000 0.903 308 E CB 0.851 30.606 29.700 0.093 0.000 0.963 308 E HN 0.560 nan 8.360 nan 0.000 0.432 309 F N -0.321 119.721 119.950 0.154 0.000 2.693 309 F HA 0.580 5.107 4.527 0.000 0.000 0.309 309 F C -1.440 174.512 175.800 0.252 0.000 1.129 309 F CA -1.226 56.889 58.000 0.193 0.000 0.948 309 F CB 1.185 40.310 39.000 0.208 0.000 1.315 309 F HN 0.098 nan 8.300 nan 0.000 0.447 310 K N 1.764 122.311 120.400 0.245 0.000 2.375 310 K HA 0.644 4.964 4.320 0.000 0.000 0.249 310 K C -1.981 174.823 176.600 0.340 0.000 0.942 310 K CA -0.996 55.370 56.287 0.132 0.000 0.806 310 K CB 2.954 35.499 32.500 0.075 0.000 1.227 310 K HN 0.835 nan 8.250 nan 0.000 0.430 311 Y N -0.513 119.903 120.300 0.193 0.000 2.571 311 Y HA 0.670 5.220 4.550 0.000 0.000 0.341 311 Y C -1.477 174.500 175.900 0.129 0.000 1.076 311 Y CA -1.341 56.837 58.100 0.130 0.000 1.029 311 Y CB 1.163 39.720 38.460 0.162 0.000 1.308 311 Y HN 0.677 nan 8.280 nan 0.000 0.461 312 Y N -0.611 119.726 120.300 0.061 0.000 2.677 312 Y HA 0.697 5.247 4.550 0.000 0.000 0.334 312 Y C -1.471 174.463 175.900 0.057 0.000 1.196 312 Y CA -1.403 56.671 58.100 -0.043 0.000 1.059 312 Y CB 1.120 39.517 38.460 -0.105 0.000 1.315 312 Y HN 0.807 nan 8.280 nan 0.000 0.455 313 S N 0.739 116.582 115.700 0.238 0.000 2.442 313 S HA 0.286 4.756 4.470 0.000 0.000 0.297 313 S C 0.459 175.190 174.600 0.219 0.000 1.131 313 S CA -0.146 58.133 58.200 0.132 0.000 1.092 313 S CB 1.269 64.521 63.200 0.086 0.000 0.998 313 S HN 0.859 nan 8.310 nan 0.000 0.478 314 E N 4.876 125.148 120.200 0.121 0.000 2.122 314 E HA 0.279 4.629 4.350 0.000 0.000 0.190 314 E C 0.770 177.362 176.600 -0.014 0.000 0.977 314 E CA 0.777 57.244 56.400 0.112 0.000 0.820 314 E CB -0.100 29.646 29.700 0.077 0.000 0.770 314 E HN 0.801 nan 8.360 nan 0.000 0.462 315 A N -0.379 122.444 122.820 0.004 0.000 2.366 315 A HA 0.127 4.447 4.320 0.000 0.000 0.249 315 A C 0.097 177.721 177.584 0.066 0.000 1.084 315 A CA -0.199 51.833 52.037 -0.008 0.000 0.794 315 A CB -0.112 18.938 19.000 0.083 0.000 1.034 315 A HN 0.363 nan 8.150 nan 0.000 0.491 316 Y N -0.354 120.078 120.300 0.221 0.000 2.333 316 Y HA 0.034 4.585 4.550 0.000 0.000 0.290 316 Y C 0.462 176.620 175.900 0.429 0.000 1.144 316 Y CA 1.645 59.917 58.100 0.287 0.000 1.228 316 Y CB -0.202 38.407 38.460 0.247 0.000 0.985 316 Y HN 0.503 nan 8.280 nan 0.000 0.542 317 F N -0.542 119.614 119.950 0.344 0.000 2.607 317 F HA 0.573 5.100 4.527 0.000 0.000 0.322 317 F C -0.764 175.152 175.800 0.194 0.000 1.176 317 F CA -0.927 57.261 58.000 0.314 0.000 0.977 317 F CB 1.139 40.282 39.000 0.240 0.000 1.242 317 F HN -0.408 nan 8.300 nan 0.000 0.465 318 S N 5.073 120.583 115.700 -0.317 0.000 2.599 318 S HA 0.655 5.125 4.470 0.000 0.000 0.294 318 S C -1.520 172.778 174.600 -0.504 0.000 1.094 318 S CA -0.942 57.113 58.200 -0.242 0.000 0.931 318 S CB 2.214 65.346 63.200 -0.113 0.000 1.093 318 S HN 0.656 nan 8.310 nan 0.000 0.488 319 K N 1.547 121.810 120.400 -0.230 0.000 2.513 319 K HA 0.672 4.992 4.320 0.000 0.000 0.251 319 K C -1.402 175.128 176.600 -0.117 0.000 0.939 319 K CA -0.654 55.526 56.287 -0.179 0.000 0.793 319 K CB 1.450 33.950 32.500 0.000 0.000 1.241 319 K HN 0.547 nan 8.250 nan 0.000 0.431 320 V N 1.187 120.992 119.914 -0.182 0.000 3.040 320 V HA 0.645 4.765 4.120 0.000 0.000 0.312 320 V C -1.352 174.636 176.094 -0.176 0.000 1.115 320 V CA -1.203 60.995 62.300 -0.170 0.000 0.998 320 V CB 1.688 33.327 31.823 -0.307 0.000 1.042 320 V HN 0.708 nan 8.190 nan 0.000 0.433 321 L N 3.320 124.440 121.223 -0.173 0.000 2.264 321 L HA 0.700 5.040 4.340 0.000 0.000 0.289 321 L C -0.864 175.945 176.870 -0.102 0.000 1.044 321 L CA -0.200 54.491 54.840 -0.248 0.000 0.807 321 L CB 0.781 42.598 42.059 -0.403 0.000 1.192 321 L HN 0.803 nan 8.230 nan 0.000 0.425 322 F N 5.784 125.570 119.950 -0.274 0.000 2.520 322 F HA 0.709 5.236 4.527 0.000 0.000 0.322 322 F C -1.253 174.381 175.800 -0.277 0.000 1.103 322 F CA -0.662 57.190 58.000 -0.246 0.000 0.926 322 F CB 1.752 40.565 39.000 -0.311 0.000 1.154 322 F HN 0.323 nan 8.300 nan 0.000 0.453 323 V N 5.027 124.141 119.914 -1.333 0.000 2.789 323 V HA 0.803 4.923 4.120 0.000 0.000 0.311 323 V C -1.474 173.786 176.094 -1.390 0.000 1.073 323 V CA -0.151 61.456 62.300 -1.155 0.000 0.921 323 V CB 2.068 33.266 31.823 -1.042 0.000 1.009 323 V HN 0.937 nan 8.190 nan 0.000 0.426 324 S N 4.027 119.271 115.700 -0.760 0.000 2.575 324 S HA 0.536 5.007 4.470 0.000 0.000 0.278 324 S C -0.770 173.816 174.600 -0.023 0.000 1.139 324 S CA -0.184 57.791 58.200 -0.375 0.000 0.954 324 S CB 1.853 64.927 63.200 -0.209 0.000 1.054 324 S HN 1.235 nan 8.310 nan 0.000 0.483 325 S N 3.201 119.001 115.700 0.166 0.000 2.523 325 S HA 0.711 5.181 4.470 0.000 0.000 0.275 325 S C 0.542 175.232 174.600 0.149 0.000 1.281 325 S CA 0.981 59.317 58.200 0.227 0.000 1.050 325 S CB -0.249 63.104 63.200 0.255 0.000 0.937 325 S HN 2.116 nan 8.310 nan 0.000 0.492 326 G N 2.706 111.593 108.800 0.145 0.000 2.541 326 G HA2 -0.124 3.836 3.960 0.000 0.000 0.686 326 G HA3 -0.124 3.836 3.960 0.000 0.000 0.686 326 G C 0.268 175.217 174.900 0.082 0.000 1.286 326 G CA -0.062 45.107 45.100 0.115 0.000 0.894 326 G HN 1.538 nan 8.290 nan 0.000 0.575 327 S N -1.767 113.976 115.700 0.070 0.000 2.540 327 S HA 0.382 4.852 4.470 0.000 0.000 0.218 327 S C 0.545 175.171 174.600 0.042 0.000 0.977 327 S CA 1.070 59.292 58.200 0.037 0.000 0.918 327 S CB 0.587 63.809 63.200 0.036 0.000 0.806 327 S HN 0.538 nan 8.310 nan 0.000 0.496 328 D N 1.205 121.654 120.400 0.081 0.000 2.957 328 D HA 0.431 5.071 4.640 0.000 0.000 0.352 328 D C 0.651 177.042 176.300 0.152 0.000 1.352 328 D CA -0.144 53.926 54.000 0.117 0.000 0.831 328 D CB 0.489 41.385 40.800 0.159 0.000 1.147 328 D HN 0.458 nan 8.370 nan 0.000 0.467 329 G N -0.072 108.725 108.800 -0.006 0.000 2.588 329 G HA2 0.136 4.096 3.960 0.000 0.000 0.278 329 G HA3 0.136 4.096 3.960 0.000 0.000 0.278 329 G C 1.096 175.760 174.900 -0.394 0.000 1.307 329 G CA -0.535 44.373 45.100 -0.320 0.000 1.016 329 G HN 0.256 nan 8.290 nan 0.000 0.503 330 L N 0.197 120.875 121.223 -0.907 0.000 2.021 330 L HA -0.188 4.152 4.340 0.000 0.000 0.215 330 L C 2.586 179.072 176.870 -0.640 0.000 1.074 330 L CA 3.140 57.491 54.840 -0.815 0.000 0.760 330 L CB -0.657 40.707 42.059 -1.158 0.000 0.889 330 L HN 0.730 nan 8.230 nan 0.000 0.433 331 D N -1.481 118.514 120.400 -0.674 0.000 2.097 331 D HA -0.281 4.359 4.640 0.000 0.000 0.197 331 D C 2.042 178.197 176.300 -0.241 0.000 0.984 331 D CA 1.532 55.258 54.000 -0.457 0.000 0.826 331 D CB -0.713 39.891 40.800 -0.328 0.000 0.973 331 D HN 0.491 nan 8.370 nan 0.000 0.460 332 Q N 0.754 120.458 119.800 -0.160 0.000 2.124 332 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 332 Q C 1.865 177.830 176.000 -0.058 0.000 0.977 332 Q CA 1.787 57.523 55.803 -0.112 0.000 0.850 332 Q CB -0.603 28.099 28.738 -0.061 0.000 0.901 332 Q HN 0.417 nan 8.270 nan 0.000 0.429 333 N N -1.058 117.642 118.700 0.000 0.000 2.069 333 N HA -0.131 4.609 4.740 0.000 0.000 0.191 333 N C 1.453 177.022 175.510 0.098 0.000 1.031 333 N CA 1.499 54.622 53.050 0.122 0.000 0.852 333 N CB -0.116 38.550 38.487 0.298 0.000 1.018 333 N HN 0.297 nan 8.380 nan 0.000 0.423 334 L N -0.470 120.760 121.223 0.012 0.000 2.093 334 L HA -0.120 4.220 4.340 0.000 0.000 0.208 334 L C 2.154 179.020 176.870 -0.006 0.000 1.085 334 L CA 0.580 55.444 54.840 0.041 0.000 0.755 334 L CB -0.395 41.644 42.059 -0.033 0.000 0.904 334 L HN 0.120 nan 8.230 nan 0.000 0.435 335 V N 0.237 120.091 119.914 -0.099 0.000 2.261 335 V HA -0.296 3.824 4.120 0.000 0.000 0.246 335 V C 1.995 178.012 176.094 -0.128 0.000 1.047 335 V CA 2.262 64.437 62.300 -0.208 0.000 1.015 335 V CB -0.774 30.773 31.823 -0.460 0.000 0.642 335 V HN 0.515 nan 8.190 nan 0.000 0.446 336 N N 0.313 118.964 118.700 -0.082 0.000 2.205 336 N HA -0.132 4.608 4.740 0.000 0.000 0.186 336 N C 1.711 177.229 175.510 0.013 0.000 1.015 336 N CA 1.116 54.149 53.050 -0.028 0.000 0.862 336 N CB -0.276 38.214 38.487 0.005 0.000 0.986 336 N HN 0.548 nan 8.380 nan 0.000 0.429 337 G N -0.450 108.371 108.800 0.035 0.000 2.880 337 G HA2 0.192 4.152 3.960 0.000 0.000 0.209 337 G HA3 0.192 4.152 3.960 0.000 0.000 0.209 337 G C 0.565 175.478 174.900 0.021 0.000 1.157 337 G CA 0.234 45.357 45.100 0.038 0.000 0.779 337 G HN 0.321 nan 8.290 nan 0.000 0.539 338 G N -0.282 108.542 108.800 0.039 0.000 3.039 338 G HA2 0.608 4.568 3.960 0.000 0.000 0.159 338 G HA3 0.608 4.568 3.960 0.000 0.000 0.159 338 G C -0.647 174.320 174.900 0.112 0.000 1.284 338 G CA -0.383 44.753 45.100 0.060 0.000 0.996 338 G HN 0.382 nan 8.290 nan 0.000 0.592 339 E N -0.565 119.732 120.200 0.162 0.000 2.416 339 E HA 0.410 4.760 4.350 0.000 0.000 0.273 339 E C -1.173 175.601 176.600 0.290 0.000 0.935 339 E CA -0.683 55.841 56.400 0.207 0.000 0.784 339 E CB 2.010 31.799 29.700 0.149 0.000 1.301 339 E HN 0.367 nan 8.360 nan 0.000 0.454 340 E N 1.064 121.399 120.200 0.225 0.000 2.413 340 E HA 0.026 4.376 4.350 0.000 0.000 0.263 340 E C -1.153 175.545 176.600 0.163 0.000 1.015 340 E CA 0.234 56.641 56.400 0.011 0.000 0.916 340 E CB 0.830 30.511 29.700 -0.032 0.000 0.947 340 E HN 0.366 nan 8.360 nan 0.000 0.440 341 W N 1.631 122.810 121.300 -0.201 0.000 3.022 341 W HA 0.171 4.831 4.660 -0.000 0.000 0.335 341 W C -0.267 176.174 176.519 -0.130 0.000 1.133 341 W CA -0.719 56.558 57.345 -0.113 0.000 1.219 341 W CB 1.876 31.299 29.460 -0.061 0.000 1.409 341 W HN 0.573 nan 8.180 nan 0.000 0.507 342 S N 1.873 117.157 115.700 -0.694 0.000 2.602 342 S HA 0.223 4.693 4.470 0.000 0.000 0.240 342 S C -0.196 174.042 174.600 -0.602 0.000 0.992 342 S CA -0.272 57.615 58.200 -0.522 0.000 0.971 342 S CB 0.572 63.532 63.200 -0.401 0.000 0.855 342 S HN 0.275 nan 8.310 nan 0.000 0.481 343 S N 0.604 115.808 115.700 -0.828 0.000 2.569 343 S HA 0.494 4.964 4.470 0.000 0.000 0.280 343 S C 0.730 175.290 174.600 -0.067 0.000 1.111 343 S CA -0.280 57.641 58.200 -0.464 0.000 0.887 343 S CB 1.728 64.618 63.200 -0.516 0.000 1.095 343 S HN 0.582 nan 8.310 nan 0.000 0.476 344 V N 1.242 121.125 119.914 -0.052 0.000 3.306 344 V HA 0.344 4.464 4.120 0.000 0.000 0.264 344 V C 0.660 176.835 176.094 0.135 0.000 1.149 344 V CA 0.547 62.887 62.300 0.067 0.000 1.143 344 V CB -0.361 31.442 31.823 -0.034 0.000 0.767 344 V HN 0.510 nan 8.190 nan 0.000 0.476 345 S N 1.005 116.740 115.700 0.057 0.000 2.593 345 S HA 0.774 5.244 4.470 0.000 0.000 0.297 345 S C -0.440 174.261 174.600 0.170 0.000 1.112 345 S CA -0.510 57.652 58.200 -0.064 0.000 1.043 345 S CB 1.284 64.345 63.200 -0.232 0.000 1.054 345 S HN 0.541 nan 8.310 nan 0.000 0.516 346 F N 0.530 120.564 119.950 0.141 0.000 2.411 346 F HA 0.745 5.272 4.527 0.000 0.000 0.324 346 F C -2.604 173.056 175.800 -0.234 0.000 1.086 346 F CA -3.124 54.786 58.000 -0.149 0.000 1.028 346 F CB -1.487 37.312 39.000 -0.334 0.000 1.284 346 F HN 0.234 nan 8.300 nan 0.000 0.501 347 P HA 0.162 nan 4.420 nan 0.000 0.267 347 P C 0.044 177.305 177.300 -0.065 0.000 1.200 347 P CA 0.126 63.122 63.100 -0.175 0.000 0.772 347 P CB 0.845 32.342 31.700 -0.338 0.000 0.855 348 A N 2.088 124.876 122.820 -0.053 0.000 2.168 348 A HA -0.018 4.303 4.320 0.000 0.000 0.215 348 A C 0.428 177.928 177.584 -0.140 0.000 1.152 348 A CA 1.066 53.052 52.037 -0.085 0.000 0.716 348 A CB -0.349 18.604 19.000 -0.079 0.000 0.794 348 A HN 0.516 nan 8.150 nan 0.000 0.465 349 D N -2.056 118.294 120.400 -0.084 0.000 2.619 349 D HA 0.340 4.981 4.640 0.000 0.000 0.241 349 D C -0.552 175.772 176.300 0.041 0.000 1.087 349 D CA -0.489 53.453 54.000 -0.097 0.000 0.851 349 D CB 0.758 41.561 40.800 0.005 0.000 1.474 349 D HN 0.381 nan 8.370 nan 0.000 0.478 350 W N 0.000 121.391 121.300 0.152 0.000 2.388 350 W HA 0.000 4.660 4.660 0.000 0.000 0.303 350 W CA 0.000 57.361 57.345 0.027 0.000 1.226 350 W CB 0.000 29.418 29.460 -0.070 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535