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 1kp0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAMI?T?KYH NG?KKYTPFS ?AEMTRR??R LRAWMAKS?I DAVLFTSYHN DATA SEQUENCE INYYSGWLYC YFGRKYA?VI ??VKAVTISK GIDGGMPWRR SFG?NIVYTD DATA SEQUENCE WKRDNFYSAV KKLVKGAK?I GIEHDHVTL? HRR?L?KALP GTEFVDVG?P DATA SEQUENCE VMW?RVIKSS EE??LIR?GA RISDIGGAAT AAAISAGVPE YEVAIATT?A DATA SEQUENCE MVR?IAR?FP YVELMDTWIW FQSGINTDGA HNPVT?RVV? RGDILSLNCF DATA SEQUENCE PMIFGYYTAL ERTLFL??V? DASL?IW?KN TAVHRRGL?L IKPGARCKDI DATA SEQUENCE ASELN?MYR? WDLLRYRTFG YGHSFGVL?H YYGREAGVEL REDI?TVLEP DATA SEQUENCE GMVVSMEPMV M?PEGEPGAG GYREHDILVI KEN?TENITG FPFGPEHNII DATA SEQUENCE KA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 A N 0.440 123.261 122.820 0.001 0.000 2.272 2 A HA 0.300 4.621 4.320 0.001 0.000 0.213 2 A C 0.955 178.540 177.584 0.001 0.000 1.183 2 A CA 0.895 52.931 52.037 -0.003 0.000 0.719 2 A CB -0.897 18.092 19.000 -0.019 0.000 0.771 2 A HN 0.563 nan 8.150 nan 0.000 0.484 3 M N 0.451 120.057 119.600 0.009 0.000 2.318 3 M HA 0.390 4.870 4.480 0.001 0.000 0.347 3 M C -0.238 176.171 176.300 0.182 0.000 1.175 3 M CA -0.558 54.764 55.300 0.036 0.000 1.075 3 M CB 1.345 33.846 32.600 -0.165 0.000 1.614 3 M HN 0.228 nan 8.290 nan 0.000 0.456 9 Y N -0.009 120.163 120.300 -0.213 0.000 2.595 9 Y HA 0.322 4.873 4.550 0.001 0.000 0.336 9 Y C -0.687 175.131 175.900 -0.137 0.000 0.996 9 Y CA -1.310 56.664 58.100 -0.209 0.000 1.260 9 Y CB 0.318 38.714 38.460 -0.107 0.000 1.108 9 Y HN 0.475 nan 8.280 nan 0.000 0.509 10 H N 4.312 123.191 119.070 -0.319 0.000 3.092 10 H HA 0.053 4.610 4.556 0.001 0.000 0.263 10 H C -0.348 174.748 175.328 -0.386 0.000 1.611 10 H CA -0.362 55.210 56.048 -0.792 0.000 1.457 10 H CB 0.056 28.655 29.762 -1.939 0.000 1.731 10 H HN 0.741 nan 8.280 nan 0.000 0.532 11 N N 2.921 121.663 118.700 0.070 0.000 2.444 11 N HA 0.258 4.998 4.740 0.001 0.000 0.271 11 N C 0.397 176.046 175.510 0.233 0.000 1.069 11 N CA 0.289 53.383 53.050 0.072 0.000 0.965 11 N CB 0.650 39.123 38.487 -0.024 0.000 1.092 11 N HN 0.827 nan 8.380 nan 0.000 0.476 15 K N 1.703 121.957 120.400 -0.243 0.000 2.109 15 K HA 0.129 4.450 4.320 0.001 0.000 0.243 15 K C 0.067 176.604 176.600 -0.105 0.000 1.006 15 K CA -0.748 55.383 56.287 -0.260 0.000 0.917 15 K CB 0.394 32.619 32.500 -0.458 0.000 1.081 15 K HN 0.393 nan 8.250 nan 0.000 0.468 16 Y N 0.493 120.703 120.300 -0.150 0.000 2.550 16 Y HA 0.031 4.582 4.550 0.001 0.000 0.343 16 Y C 0.006 175.920 175.900 0.024 0.000 1.245 16 Y CA 0.725 58.830 58.100 0.008 0.000 1.462 16 Y CB 0.834 39.377 38.460 0.139 0.000 1.340 16 Y HN 0.504 nan 8.280 nan 0.000 0.604 17 T N 5.824 119.660 114.554 -1.197 0.000 2.933 17 T HA 0.399 4.749 4.350 0.001 0.000 0.305 17 T C -2.376 171.384 174.700 -1.567 0.000 1.092 17 T CA -1.887 59.471 62.100 -1.237 0.000 1.008 17 T CB 1.754 70.281 68.868 -0.568 0.000 1.102 17 T HN 0.482 nan 8.240 nan 0.000 0.469 18 P HA 0.170 nan 4.420 nan 0.000 0.220 18 P C -0.227 176.622 177.300 -0.751 0.000 1.152 18 P CA 0.498 63.028 63.100 -0.949 0.000 0.812 18 P CB 0.016 31.082 31.700 -1.056 0.000 0.792 19 F N 0.455 120.141 119.950 -0.440 0.000 2.412 19 F HA 0.225 4.752 4.527 0.001 0.000 0.348 19 F C 1.540 177.158 175.800 -0.304 0.000 1.102 19 F CA -1.191 56.612 58.000 -0.328 0.000 1.196 19 F CB -0.118 38.681 39.000 -0.335 0.000 1.144 19 F HN -0.193 nan 8.300 nan 0.000 0.541 23 E N -0.320 119.789 120.200 -0.151 0.000 2.047 23 E HA -0.156 4.195 4.350 0.001 0.000 0.191 23 E C 1.959 178.365 176.600 -0.323 0.000 0.987 23 E CA 1.530 57.810 56.400 -0.200 0.000 0.799 23 E CB -0.311 29.285 29.700 -0.174 0.000 0.752 23 E HN 0.418 nan 8.360 nan 0.000 0.449 24 M N 0.117 119.425 119.600 -0.487 0.000 2.132 24 M HA -0.078 4.402 4.480 0.001 0.000 0.263 24 M C 2.190 178.276 176.300 -0.357 0.000 1.065 24 M CA 1.773 56.675 55.300 -0.664 0.000 1.122 24 M CB -1.304 30.378 32.600 -1.529 0.000 1.365 24 M HN 0.115 nan 8.290 nan 0.000 0.411 25 T N -0.031 114.387 114.554 -0.228 0.000 2.746 25 T HA -0.161 4.190 4.350 0.001 0.000 0.267 25 T C 1.897 176.622 174.700 0.042 0.000 1.039 25 T CA 1.491 63.636 62.100 0.076 0.000 1.142 25 T CB -0.302 68.643 68.868 0.129 0.000 0.866 25 T HN 0.371 nan 8.240 nan 0.000 0.444 26 R N 1.189 121.677 120.500 -0.020 0.000 2.113 26 R HA -0.170 4.170 4.340 0.001 0.000 0.244 26 R C 2.504 178.834 176.300 0.049 0.000 1.142 26 R CA 1.619 57.725 56.100 0.011 0.000 0.953 26 R CB -0.128 30.159 30.300 -0.022 0.000 0.860 26 R HN 0.378 nan 8.270 nan 0.000 0.438 31 L N 0.256 121.606 121.223 0.211 0.000 1.976 31 L HA -0.141 4.199 4.340 0.001 0.000 0.209 31 L C 2.707 179.737 176.870 0.265 0.000 1.071 31 L CA 1.417 56.394 54.840 0.227 0.000 0.746 31 L CB -0.496 41.594 42.059 0.051 0.000 0.890 31 L HN 0.131 nan 8.230 nan 0.000 0.432 32 R N 0.000 120.602 120.500 0.169 0.000 2.133 32 R HA -0.213 4.128 4.340 0.001 0.000 0.247 32 R C 2.364 178.741 176.300 0.128 0.000 1.151 32 R CA 1.434 57.613 56.100 0.132 0.000 0.971 32 R CB -0.582 29.776 30.300 0.096 0.000 0.866 32 R HN 0.419 nan 8.270 nan 0.000 0.447 33 A N 0.241 123.154 122.820 0.154 0.000 1.902 33 A HA -0.201 4.120 4.320 0.001 0.000 0.217 33 A C 1.901 179.578 177.584 0.155 0.000 1.181 33 A CA 1.211 53.329 52.037 0.135 0.000 0.623 33 A CB -0.795 18.294 19.000 0.147 0.000 0.818 33 A HN 0.646 nan 8.150 nan 0.000 0.443 34 W N 0.260 121.599 121.300 0.065 0.000 2.388 34 W HA -0.113 4.547 4.660 0.001 0.000 0.294 34 W C 2.056 178.602 176.519 0.044 0.000 1.212 34 W CA 1.815 59.200 57.345 0.065 0.000 1.271 34 W CB -0.198 29.318 29.460 0.094 0.000 1.126 34 W HN 0.273 nan 8.180 nan 0.000 0.535 35 M N 0.565 120.178 119.600 0.022 0.000 2.067 35 M HA -0.192 4.289 4.480 0.001 0.000 0.260 35 M C 2.424 178.553 176.300 -0.285 0.000 1.069 35 M CA 2.148 57.305 55.300 -0.237 0.000 1.117 35 M CB -1.082 31.534 32.600 0.027 0.000 1.334 35 M HN 0.138 nan 8.290 nan 0.000 0.407 36 A N 0.490 123.231 122.820 -0.132 0.000 2.032 36 A HA -0.198 4.123 4.320 0.001 0.000 0.221 36 A C 2.073 179.564 177.584 -0.154 0.000 1.165 36 A CA 1.812 53.784 52.037 -0.109 0.000 0.645 36 A CB -0.543 18.432 19.000 -0.042 0.000 0.807 36 A HN 0.492 nan 8.150 nan 0.000 0.453 37 K N -0.570 119.701 120.400 -0.216 0.000 2.137 37 K HA 0.059 4.379 4.320 0.001 0.000 0.202 37 K C 1.271 177.693 176.600 -0.296 0.000 1.052 37 K CA 1.199 57.359 56.287 -0.211 0.000 0.961 37 K CB 0.072 32.469 32.500 -0.172 0.000 0.741 37 K HN 0.342 nan 8.250 nan 0.000 0.452 41 D N 4.164 124.531 120.400 -0.055 0.000 2.213 41 D HA 0.206 4.846 4.640 0.001 0.000 0.205 41 D C 0.612 176.903 176.300 -0.014 0.000 0.961 41 D CA 0.830 54.807 54.000 -0.038 0.000 0.853 41 D CB 0.913 41.685 40.800 -0.046 0.000 0.967 41 D HN 0.621 nan 8.370 nan 0.000 0.496 42 A N -0.056 122.760 122.820 -0.005 0.000 2.608 42 A HA 0.533 4.854 4.320 0.001 0.000 0.292 42 A C -1.445 176.144 177.584 0.008 0.000 1.066 42 A CA -0.604 51.438 52.037 0.008 0.000 0.676 42 A CB 1.563 20.562 19.000 -0.000 0.000 1.277 42 A HN -0.110 nan 8.150 nan 0.000 0.413 43 V N 1.151 121.048 119.914 -0.028 0.000 2.495 43 V HA 0.599 4.719 4.120 0.001 0.000 0.298 43 V C -0.956 174.990 176.094 -0.247 0.000 1.031 43 V CA -0.477 61.719 62.300 -0.174 0.000 0.871 43 V CB 1.501 33.125 31.823 -0.332 0.000 0.988 43 V HN 0.835 nan 8.190 nan 0.000 0.432 44 L N 5.696 126.765 121.223 -0.257 0.000 2.301 44 L HA 0.635 4.975 4.340 0.001 0.000 0.278 44 L C -0.907 175.846 176.870 -0.195 0.000 1.022 44 L CA 0.113 54.879 54.840 -0.123 0.000 0.854 44 L CB 0.342 42.419 42.059 0.031 0.000 1.226 44 L HN 0.413 nan 8.230 nan 0.000 0.429 45 F N 2.332 122.352 119.950 0.116 0.000 2.375 45 F HA 0.520 5.047 4.527 0.001 0.000 0.333 45 F C 1.505 177.355 175.800 0.083 0.000 1.104 45 F CA 0.271 58.324 58.000 0.088 0.000 1.149 45 F CB 1.693 40.769 39.000 0.126 0.000 1.190 45 F HN 0.604 nan 8.300 nan 0.000 0.533 46 T N -3.558 111.091 114.554 0.159 0.000 3.073 46 T HA 0.132 4.483 4.350 0.001 0.000 0.264 46 T C 0.444 174.928 174.700 -0.359 0.000 0.893 46 T CA 0.244 62.365 62.100 0.035 0.000 0.863 46 T CB -0.465 68.529 68.868 0.210 0.000 1.247 46 T HN 0.484 nan 8.240 nan 0.000 0.546 47 S N 0.456 115.754 115.700 -0.670 0.000 2.614 47 S HA 0.459 4.929 4.470 0.001 0.000 0.265 47 S C 0.738 175.055 174.600 -0.473 0.000 1.303 47 S CA -0.610 57.015 58.200 -0.958 0.000 1.000 47 S CB 0.407 62.949 63.200 -1.096 0.000 0.935 47 S HN 0.179 nan 8.310 nan 0.000 0.551 48 Y N 1.428 121.394 120.300 -0.557 0.000 2.114 48 Y HA -0.138 4.413 4.550 0.001 0.000 0.284 48 Y C 2.809 178.239 175.900 -0.784 0.000 1.143 48 Y CA 2.377 59.923 58.100 -0.923 0.000 1.135 48 Y CB -1.355 36.423 38.460 -1.137 0.000 0.980 48 Y HN 0.994 nan 8.280 nan 0.000 0.499 49 H N -1.858 116.973 119.070 -0.398 0.000 2.352 49 H HA -0.117 4.439 4.556 0.001 0.000 0.299 49 H C 1.690 176.867 175.328 -0.252 0.000 1.097 49 H CA 1.826 57.681 56.048 -0.321 0.000 1.311 49 H CB -0.940 28.741 29.762 -0.134 0.000 1.377 49 H HN 0.348 nan 8.280 nan 0.000 0.504 50 N N 0.419 118.866 118.700 -0.422 0.000 2.106 50 N HA -0.058 4.682 4.740 0.001 0.000 0.188 50 N C 1.785 177.161 175.510 -0.223 0.000 1.029 50 N CA 1.169 54.036 53.050 -0.304 0.000 0.848 50 N CB 0.015 38.371 38.487 -0.218 0.000 1.007 50 N HN 0.258 nan 8.380 nan 0.000 0.423 51 I N 1.035 121.537 120.570 -0.113 0.000 2.335 51 I HA -0.250 3.920 4.170 0.001 0.000 0.251 51 I C 1.986 178.117 176.117 0.022 0.000 1.129 51 I CA 0.999 62.332 61.300 0.055 0.000 1.402 51 I CB -0.275 37.825 38.000 0.168 0.000 1.069 51 I HN 0.218 nan 8.210 nan 0.000 0.424 52 N N 0.270 118.900 118.700 -0.117 0.000 2.250 52 N HA -0.223 4.517 4.740 0.001 0.000 0.181 52 N C 1.913 177.399 175.510 -0.040 0.000 1.017 52 N CA 0.970 53.969 53.050 -0.085 0.000 0.866 52 N CB -0.202 38.156 38.487 -0.214 0.000 0.985 52 N HN 0.283 nan 8.380 nan 0.000 0.429 53 Y N -0.201 119.921 120.300 -0.298 0.000 2.145 53 Y HA -0.170 4.381 4.550 0.001 0.000 0.286 53 Y C 1.189 176.828 175.900 -0.436 0.000 1.145 53 Y CA 1.710 59.547 58.100 -0.438 0.000 1.148 53 Y CB -0.459 37.575 38.460 -0.710 0.000 0.981 53 Y HN 0.141 nan 8.280 nan 0.000 0.507 54 Y N -0.964 119.236 120.300 -0.167 0.000 2.475 54 Y HA 0.000 4.551 4.550 0.001 0.000 0.289 54 Y C 2.632 178.519 175.900 -0.022 0.000 1.121 54 Y CA 0.869 58.856 58.100 -0.188 0.000 1.257 54 Y CB -0.332 37.996 38.460 -0.219 0.000 1.026 54 Y HN 0.285 nan 8.280 nan 0.000 0.555 55 S N -2.685 113.126 115.700 0.185 0.000 2.554 55 S HA 0.397 4.867 4.470 0.001 0.000 0.227 55 S C 1.795 176.548 174.600 0.255 0.000 1.050 55 S CA 0.457 58.822 58.200 0.274 0.000 0.927 55 S CB 0.443 63.859 63.200 0.360 0.000 0.859 55 S HN 0.443 nan 8.310 nan 0.000 0.494 56 G N 0.514 109.431 108.800 0.196 0.000 2.175 56 G HA2 -0.273 3.688 3.960 0.001 0.000 0.244 56 G HA3 -0.273 3.688 3.960 0.001 0.000 0.244 56 G C -0.269 174.829 174.900 0.331 0.000 0.982 56 G CA 0.139 45.379 45.100 0.233 0.000 0.641 56 G HN 0.786 nan 8.290 nan 0.000 0.527 57 W N 1.392 122.773 121.300 0.134 0.000 2.478 57 W HA 0.750 5.410 4.660 0.000 0.000 0.318 57 W C -0.714 175.866 176.519 0.101 0.000 1.062 57 W CA -2.083 55.346 57.345 0.139 0.000 1.210 57 W CB 1.011 30.558 29.460 0.144 0.000 1.325 57 W HN 0.349 nan 8.180 nan 0.000 0.496 58 L N 9.501 130.465 121.223 -0.432 0.000 2.280 58 L HA 0.406 4.746 4.340 0.001 0.000 0.287 58 L C -0.701 175.600 176.870 -0.949 0.000 1.023 58 L CA -1.050 53.392 54.840 -0.662 0.000 0.819 58 L CB -0.085 41.761 42.059 -0.355 0.000 1.212 58 L HN 0.479 nan 8.230 nan 0.000 0.420 59 Y N 3.178 122.752 120.300 -1.209 0.000 2.326 59 Y HA 0.564 5.114 4.550 0.001 0.000 0.324 59 Y C -0.036 175.667 175.900 -0.328 0.000 1.291 59 Y CA -1.323 56.182 58.100 -0.993 0.000 1.348 59 Y CB 0.532 38.096 38.460 -1.492 0.000 1.294 59 Y HN 0.717 nan 8.280 nan 0.000 0.525 60 C N 5.086 124.418 119.300 0.053 0.000 2.281 60 C HA 0.302 4.762 4.460 0.001 0.000 0.325 60 C C 1.129 176.337 174.990 0.362 0.000 1.282 60 C CA -0.776 58.367 59.018 0.208 0.000 1.640 60 C CB -1.293 26.582 27.740 0.224 0.000 2.288 60 C HN 0.983 nan 8.230 nan 0.000 0.507 61 Y N 4.947 125.431 120.300 0.307 0.000 2.079 61 Y HA 0.070 4.620 4.550 0.001 0.000 0.267 61 Y C 1.249 177.373 175.900 0.375 0.000 1.104 61 Y CA 1.981 60.280 58.100 0.333 0.000 1.086 61 Y CB -0.553 38.057 38.460 0.250 0.000 0.989 61 Y HN 0.734 nan 8.280 nan 0.000 0.477 62 F N 0.576 120.459 119.950 -0.111 0.000 3.048 62 F HA -0.165 4.362 4.527 0.001 0.000 0.269 62 F C 1.312 176.770 175.800 -0.569 0.000 0.960 62 F CA 1.457 59.297 58.000 -0.267 0.000 0.909 62 F CB -1.257 37.708 39.000 -0.059 0.000 0.837 62 F HN 0.548 nan 8.300 nan 0.000 0.768 63 G N -0.208 107.809 108.800 -1.305 0.000 2.184 63 G HA2 -0.369 3.591 3.960 0.001 0.000 0.264 63 G HA3 -0.369 3.591 3.960 0.001 0.000 0.264 63 G C 0.644 175.248 174.900 -0.494 0.000 0.975 63 G CA 0.319 44.860 45.100 -0.932 0.000 0.642 63 G HN 0.613 nan 8.290 nan 0.000 0.536 64 R N -0.056 120.242 120.500 -0.336 0.000 2.573 64 R HA 0.542 4.883 4.340 0.001 0.000 0.272 64 R C -0.011 176.222 176.300 -0.112 0.000 1.009 64 R CA -0.873 55.141 56.100 -0.144 0.000 1.059 64 R CB 0.736 30.959 30.300 -0.128 0.000 1.112 64 R HN -0.047 nan 8.270 nan 0.000 0.517 65 K N 1.915 122.052 120.400 -0.439 0.000 2.174 65 K HA 0.267 4.588 4.320 0.001 0.000 0.275 65 K C -0.769 175.276 176.600 -0.924 0.000 1.015 65 K CA 0.049 55.849 56.287 -0.812 0.000 0.933 65 K CB 0.759 32.268 32.500 -1.651 0.000 1.025 65 K HN 0.444 nan 8.250 nan 0.000 0.463 66 Y N -0.779 119.177 120.300 -0.572 0.000 2.605 66 Y HA 0.633 5.183 4.550 0.001 0.000 0.343 66 Y C -0.087 175.801 175.900 -0.021 0.000 1.036 66 Y CA -0.699 57.225 58.100 -0.293 0.000 1.065 66 Y CB 2.485 40.415 38.460 -0.883 0.000 1.288 66 Y HN 0.691 nan 8.280 nan 0.000 0.481 74 K N 0.746 121.167 120.400 0.036 0.000 2.313 74 K HA 0.896 5.217 4.320 0.001 0.000 0.235 74 K C -0.967 175.667 176.600 0.057 0.000 1.035 74 K CA -0.256 56.054 56.287 0.038 0.000 0.868 74 K CB 2.297 34.818 32.500 0.036 0.000 1.232 74 K HN 0.318 nan 8.250 nan 0.000 0.459 75 A N 1.082 123.937 122.820 0.060 0.000 2.547 75 A HA 0.486 4.806 4.320 0.001 0.000 0.279 75 A C -1.399 176.242 177.584 0.097 0.000 1.088 75 A CA -0.607 51.486 52.037 0.094 0.000 0.796 75 A CB 0.687 19.748 19.000 0.101 0.000 1.308 75 A HN 0.287 nan 8.150 nan 0.000 0.415 76 V N 1.770 121.757 119.914 0.122 0.000 2.656 76 V HA 0.767 4.887 4.120 0.001 0.000 0.307 76 V C 0.430 176.628 176.094 0.174 0.000 1.051 76 V CA -0.370 62.007 62.300 0.129 0.000 0.893 76 V CB 2.051 33.934 31.823 0.101 0.000 0.999 76 V HN 1.013 nan 8.190 nan 0.000 0.426 77 T N 1.367 116.031 114.554 0.183 0.000 2.929 77 T HA 0.800 5.151 4.350 0.001 0.000 0.284 77 T C -0.470 174.359 174.700 0.215 0.000 1.014 77 T CA -0.571 61.678 62.100 0.249 0.000 1.051 77 T CB 1.547 70.561 68.868 0.244 0.000 1.028 77 T HN 0.442 nan 8.240 nan 0.000 0.485 78 I N 2.904 123.662 120.570 0.313 0.000 2.464 78 I HA 0.300 4.470 4.170 0.001 0.000 0.277 78 I C 0.505 176.876 176.117 0.424 0.000 1.040 78 I CA -0.726 60.751 61.300 0.295 0.000 1.153 78 I CB 1.180 39.331 38.000 0.250 0.000 1.274 78 I HN 0.868 nan 8.210 nan 0.000 0.469 79 S N 4.595 120.472 115.700 0.296 0.000 2.745 79 S HA 0.674 5.144 4.470 0.001 0.000 0.292 79 S C -0.334 174.268 174.600 0.004 0.000 1.133 79 S CA -0.783 57.634 58.200 0.362 0.000 0.998 79 S CB 2.383 65.712 63.200 0.215 0.000 1.087 79 S HN 0.495 nan 8.310 nan 0.000 0.551 80 K N -0.703 119.604 120.400 -0.155 0.000 2.132 80 K HA 0.645 4.965 4.320 0.001 0.000 0.241 80 K C 1.300 177.714 176.600 -0.310 0.000 1.000 80 K CA 0.016 55.919 56.287 -0.639 0.000 0.911 80 K CB 0.212 32.316 32.500 -0.660 0.000 1.093 80 K HN 0.668 nan 8.250 nan 0.000 0.460 81 G N 1.041 109.588 108.800 -0.421 0.000 2.471 81 G HA2 -0.166 3.795 3.960 0.001 0.000 0.219 81 G HA3 -0.166 3.795 3.960 0.001 0.000 0.219 81 G C 1.225 176.128 174.900 0.004 0.000 1.125 81 G CA 0.706 45.697 45.100 -0.182 0.000 0.775 81 G HN 0.672 nan 8.290 nan 0.000 0.548 82 I N 0.342 120.883 120.570 -0.049 0.000 2.756 82 I HA -0.054 4.116 4.170 0.001 0.000 0.262 82 I C 0.903 177.091 176.117 0.118 0.000 1.225 82 I CA 0.947 62.269 61.300 0.036 0.000 1.472 82 I CB 0.135 38.139 38.000 0.008 0.000 1.094 82 I HN 0.022 nan 8.210 nan 0.000 0.454 83 D N 0.982 121.480 120.400 0.163 0.000 2.339 83 D HA 0.143 4.784 4.640 0.001 0.000 0.217 83 D C 1.453 177.875 176.300 0.203 0.000 1.050 83 D CA 0.841 54.976 54.000 0.225 0.000 0.856 83 D CB 0.151 41.150 40.800 0.332 0.000 0.922 83 D HN 0.500 nan 8.370 nan 0.000 0.518 84 G N 1.416 110.349 108.800 0.221 0.000 2.672 84 G HA2 -0.332 3.628 3.960 0.001 0.000 0.324 84 G HA3 -0.332 3.628 3.960 0.001 0.000 0.324 84 G C 0.919 175.974 174.900 0.259 0.000 1.286 84 G CA 0.382 45.612 45.100 0.217 0.000 1.004 84 G HN 0.449 nan 8.290 nan 0.000 0.548 85 G N -1.090 107.804 108.800 0.157 0.000 3.502 85 G HA2 0.400 4.361 3.960 0.001 0.000 0.267 85 G HA3 0.400 4.361 3.960 0.001 0.000 0.267 85 G C 1.244 176.261 174.900 0.196 0.000 1.090 85 G CA 1.114 46.351 45.100 0.228 0.000 0.795 85 G HN 0.559 nan 8.290 nan 0.000 0.535 86 M N 1.281 120.966 119.600 0.141 0.000 2.099 86 M HA 0.070 4.550 4.480 0.001 0.000 0.262 86 M C -1.018 175.266 176.300 -0.026 0.000 1.067 86 M CA 1.177 56.547 55.300 0.118 0.000 1.124 86 M CB -0.769 31.944 32.600 0.188 0.000 1.353 86 M HN -0.003 nan 8.290 nan 0.000 0.410 87 P HA -0.153 nan 4.420 nan 0.000 0.222 87 P C 0.973 177.939 177.300 -0.557 0.000 1.147 87 P CA 1.189 63.727 63.100 -0.937 0.000 0.790 87 P CB -0.419 30.665 31.700 -1.027 0.000 0.780 88 W N 0.149 121.254 121.300 -0.325 0.000 2.494 88 W HA 0.083 4.743 4.660 0.000 0.000 0.286 88 W C 2.182 178.582 176.519 -0.198 0.000 1.218 88 W CA 0.827 58.008 57.345 -0.273 0.000 1.313 88 W CB -0.377 28.941 29.460 -0.238 0.000 1.105 88 W HN -0.278 nan 8.180 nan 0.000 0.561 89 R N -0.104 120.240 120.500 -0.260 0.000 2.148 89 R HA -0.007 4.333 4.340 0.001 0.000 0.227 89 R C 2.057 178.181 176.300 -0.293 0.000 1.103 89 R CA 1.168 57.054 56.100 -0.357 0.000 0.983 89 R CB -0.111 30.133 30.300 -0.093 0.000 0.874 89 R HN -0.057 nan 8.270 nan 0.000 0.451 90 R N -0.150 120.253 120.500 -0.163 0.000 2.362 90 R HA 0.149 4.489 4.340 0.001 0.000 0.227 90 R C -0.021 176.321 176.300 0.070 0.000 0.905 90 R CA 0.228 56.346 56.100 0.031 0.000 1.067 90 R CB 0.878 31.345 30.300 0.279 0.000 1.078 90 R HN 0.114 nan 8.270 nan 0.000 0.516 91 S N 0.045 115.692 115.700 -0.088 0.000 2.501 91 S HA 0.356 4.826 4.470 0.001 0.000 0.301 91 S C -0.496 174.114 174.600 0.016 0.000 1.096 91 S CA -0.799 57.434 58.200 0.055 0.000 1.063 91 S CB 1.452 64.698 63.200 0.076 0.000 1.042 91 S HN 0.138 nan 8.310 nan 0.000 0.494 92 F N 3.220 123.158 119.950 -0.020 0.000 2.462 92 F HA 0.548 5.076 4.527 0.001 0.000 0.360 92 F C 0.937 176.736 175.800 -0.001 0.000 1.134 92 F CA 1.280 59.259 58.000 -0.036 0.000 1.148 92 F CB -0.574 38.420 39.000 -0.009 0.000 1.147 92 F HN 1.226 nan 8.300 nan 0.000 0.550 96 I N 2.371 123.033 120.570 0.153 0.000 2.865 96 I HA 0.503 4.674 4.170 0.001 0.000 0.302 96 I C -1.220 174.919 176.117 0.038 0.000 1.140 96 I CA -0.743 60.601 61.300 0.073 0.000 1.021 96 I CB 2.255 40.277 38.000 0.035 0.000 1.233 96 I HN 0.220 nan 8.210 nan 0.000 0.427 97 V N 5.781 125.659 119.914 -0.059 0.000 2.864 97 V HA 0.506 4.627 4.120 0.001 0.000 0.314 97 V C -1.180 174.854 176.094 -0.099 0.000 1.073 97 V CA -0.555 61.674 62.300 -0.118 0.000 0.956 97 V CB 1.772 33.406 31.823 -0.314 0.000 1.023 97 V HN 0.674 nan 8.190 nan 0.000 0.435 98 Y N 0.559 120.738 120.300 -0.202 0.000 2.545 98 Y HA 0.870 5.421 4.550 0.001 0.000 0.348 98 Y C -0.031 175.677 175.900 -0.320 0.000 1.002 98 Y CA -0.756 57.210 58.100 -0.223 0.000 1.039 98 Y CB 1.661 40.030 38.460 -0.152 0.000 1.271 98 Y HN 0.709 nan 8.280 nan 0.000 0.467 99 T N -1.787 112.546 114.554 -0.368 0.000 2.937 99 T HA 0.320 4.671 4.350 0.001 0.000 0.283 99 T C -0.153 174.137 174.700 -0.682 0.000 1.012 99 T CA -0.545 61.059 62.100 -0.826 0.000 0.997 99 T CB 1.386 69.433 68.868 -1.369 0.000 1.136 99 T HN 0.667 nan 8.240 nan 0.000 0.551 100 D N -0.776 119.011 120.400 -1.023 0.000 2.348 100 D HA 0.110 4.750 4.640 0.001 0.000 0.211 100 D C 1.492 177.763 176.300 -0.048 0.000 0.998 100 D CA 0.314 54.058 54.000 -0.425 0.000 0.873 100 D CB -0.103 40.520 40.800 -0.295 0.000 0.925 100 D HN 0.726 nan 8.370 nan 0.000 0.524 101 W N 1.539 122.857 121.300 0.030 0.000 2.321 101 W HA -0.104 4.556 4.660 0.001 0.000 0.306 101 W C 1.116 177.658 176.519 0.038 0.000 1.217 101 W CA 0.004 57.365 57.345 0.026 0.000 1.257 101 W CB -0.077 29.394 29.460 0.018 0.000 1.145 101 W HN -0.242 nan 8.180 nan 0.000 0.509 102 K N 0.302 120.834 120.400 0.219 0.000 2.259 102 K HA 0.289 4.610 4.320 0.001 0.000 0.252 102 K C 0.577 177.246 176.600 0.115 0.000 0.936 102 K CA -0.795 55.582 56.287 0.150 0.000 0.810 102 K CB 1.925 34.503 32.500 0.130 0.000 1.143 102 K HN -0.198 nan 8.250 nan 0.000 0.427 103 R N 0.990 121.554 120.500 0.107 0.000 2.285 103 R HA -0.096 4.244 4.340 0.001 0.000 0.213 103 R C 0.374 176.764 176.300 0.151 0.000 1.068 103 R CA 1.357 57.522 56.100 0.108 0.000 1.004 103 R CB 0.110 30.464 30.300 0.089 0.000 0.873 103 R HN 0.605 nan 8.270 nan 0.000 0.467 104 D N -1.885 118.606 120.400 0.151 0.000 2.469 104 D HA 0.010 4.651 4.640 0.001 0.000 0.215 104 D C 0.518 176.906 176.300 0.146 0.000 1.154 104 D CA -0.215 53.928 54.000 0.239 0.000 0.832 104 D CB -0.124 40.778 40.800 0.170 0.000 1.008 104 D HN -0.096 nan 8.370 nan 0.000 0.506 105 N N 0.873 119.614 118.700 0.067 0.000 2.192 105 N HA -0.150 4.590 4.740 0.001 0.000 0.188 105 N C 1.257 176.647 175.510 -0.200 0.000 1.013 105 N CA 0.621 53.677 53.050 0.009 0.000 0.863 105 N CB -0.547 37.999 38.487 0.098 0.000 0.990 105 N HN 0.279 nan 8.380 nan 0.000 0.430 106 F N 0.709 120.240 119.950 -0.699 0.000 2.113 106 F HA -0.175 4.352 4.527 0.001 0.000 0.297 106 F C 1.777 177.175 175.800 -0.670 0.000 1.103 106 F CA 1.246 58.520 58.000 -1.209 0.000 1.248 106 F CB -0.594 37.469 39.000 -1.561 0.000 0.999 106 F HN -0.039 nan 8.300 nan 0.000 0.475 107 Y N -0.331 119.786 120.300 -0.306 0.000 2.224 107 Y HA -0.172 4.378 4.550 0.001 0.000 0.289 107 Y C 3.026 178.772 175.900 -0.256 0.000 1.146 107 Y CA 1.519 59.459 58.100 -0.267 0.000 1.182 107 Y CB -1.415 37.017 38.460 -0.047 0.000 0.983 107 Y HN 0.122 nan 8.280 nan 0.000 0.524 108 S N -0.482 115.173 115.700 -0.074 0.000 2.400 108 S HA -0.205 4.265 4.470 0.001 0.000 0.232 108 S C 2.257 176.773 174.600 -0.139 0.000 1.025 108 S CA 1.012 59.172 58.200 -0.067 0.000 0.993 108 S CB -0.437 62.743 63.200 -0.034 0.000 0.808 108 S HN 0.497 nan 8.310 nan 0.000 0.478 109 A N 0.253 122.915 122.820 -0.264 0.000 1.898 109 A HA 0.057 4.378 4.320 0.001 0.000 0.214 109 A C 2.306 179.724 177.584 -0.276 0.000 1.183 109 A CA 1.370 53.252 52.037 -0.258 0.000 0.622 109 A CB -1.044 17.779 19.000 -0.294 0.000 0.824 109 A HN 0.492 nan 8.150 nan 0.000 0.444 110 V N 0.074 119.729 119.914 -0.432 0.000 2.427 110 V HA -0.222 3.898 4.120 0.001 0.000 0.248 110 V C 2.242 178.256 176.094 -0.134 0.000 1.051 110 V CA 2.790 64.910 62.300 -0.300 0.000 1.048 110 V CB -0.575 31.028 31.823 -0.365 0.000 0.666 110 V HN 0.618 nan 8.190 nan 0.000 0.456 111 K N -0.157 120.179 120.400 -0.108 0.000 2.032 111 K HA -0.227 4.093 4.320 0.001 0.000 0.209 111 K C 2.298 178.868 176.600 -0.050 0.000 1.048 111 K CA 2.067 58.325 56.287 -0.048 0.000 0.927 111 K CB -0.201 32.282 32.500 -0.029 0.000 0.712 111 K HN 0.470 nan 8.250 nan 0.000 0.441 112 K N 0.248 120.610 120.400 -0.063 0.000 2.147 112 K HA -0.098 4.222 4.320 0.001 0.000 0.205 112 K C 1.638 178.215 176.600 -0.038 0.000 1.049 112 K CA 1.072 57.331 56.287 -0.048 0.000 0.936 112 K CB 0.037 32.505 32.500 -0.053 0.000 0.722 112 K HN 0.190 nan 8.250 nan 0.000 0.446 113 L N 0.042 121.239 121.223 -0.044 0.000 2.607 113 L HA 0.045 4.385 4.340 0.001 0.000 0.228 113 L C 1.051 177.911 176.870 -0.017 0.000 1.123 113 L CA -0.044 54.782 54.840 -0.023 0.000 0.890 113 L CB 0.636 42.685 42.059 -0.017 0.000 1.103 113 L HN -0.112 nan 8.230 nan 0.000 0.468 114 V N -1.708 118.192 119.914 -0.025 0.000 3.477 114 V HA 0.107 4.227 4.120 0.001 0.000 0.297 114 V C 0.792 176.871 176.094 -0.025 0.000 1.433 114 V CA -0.276 62.011 62.300 -0.021 0.000 1.052 114 V CB -0.011 31.801 31.823 -0.018 0.000 0.895 114 V HN 0.189 nan 8.190 nan 0.000 0.438 115 K N 1.896 122.282 120.400 -0.023 0.000 2.438 115 K HA 0.015 4.335 4.320 0.001 0.000 0.270 115 K C 1.405 177.990 176.600 -0.025 0.000 1.095 115 K CA 1.214 57.487 56.287 -0.023 0.000 1.174 115 K CB -0.424 32.064 32.500 -0.020 0.000 0.830 115 K HN 0.606 nan 8.250 nan 0.000 0.487 116 G N 1.345 110.128 108.800 -0.030 0.000 2.217 116 G HA2 -0.313 3.648 3.960 0.001 0.000 0.246 116 G HA3 -0.313 3.648 3.960 0.001 0.000 0.246 116 G C 0.364 175.239 174.900 -0.042 0.000 0.990 116 G CA 0.138 45.218 45.100 -0.033 0.000 0.627 116 G HN 0.900 nan 8.290 nan 0.000 0.522 117 A N -0.064 122.727 122.820 -0.048 0.000 2.445 117 A HA 0.676 4.996 4.320 0.001 0.000 0.242 117 A C 1.152 178.684 177.584 -0.087 0.000 1.075 117 A CA 1.409 53.408 52.037 -0.063 0.000 0.777 117 A CB 0.369 19.330 19.000 -0.065 0.000 1.013 117 A HN 0.435 nan 8.150 nan 0.000 0.493 121 G N 6.807 115.690 108.800 0.138 0.000 2.325 121 G HA2 0.665 4.625 3.960 0.001 0.000 0.298 121 G HA3 0.665 4.625 3.960 0.001 0.000 0.298 121 G C -0.514 174.426 174.900 0.067 0.000 1.134 121 G CA -0.326 44.879 45.100 0.174 0.000 0.876 121 G HN 0.652 nan 8.290 nan 0.000 0.452 122 I N -1.431 119.232 120.570 0.155 0.000 3.145 122 I HA 0.617 4.787 4.170 0.001 0.000 0.313 122 I C -0.607 175.592 176.117 0.136 0.000 1.122 122 I CA -1.381 59.969 61.300 0.084 0.000 0.987 122 I CB 2.613 40.653 38.000 0.066 0.000 1.236 122 I HN 0.301 nan 8.210 nan 0.000 0.453 123 E N 1.964 122.233 120.200 0.115 0.000 1.941 123 E HA 0.193 4.543 4.350 0.001 0.000 0.275 123 E C 0.200 176.929 176.600 0.215 0.000 1.113 123 E CA -0.106 56.398 56.400 0.173 0.000 0.878 123 E CB 0.129 29.937 29.700 0.179 0.000 1.070 123 E HN 0.570 nan 8.360 nan 0.000 0.399 124 H N 1.893 120.991 119.070 0.048 0.000 2.518 124 H HA -0.124 4.433 4.556 0.001 0.000 0.292 124 H C 1.192 176.544 175.328 0.040 0.000 1.068 124 H CA 0.959 57.027 56.048 0.032 0.000 1.275 124 H CB 0.471 30.258 29.762 0.041 0.000 1.375 124 H HN 0.533 nan 8.280 nan 0.000 0.563 125 D N -1.102 119.409 120.400 0.185 0.000 2.349 125 D HA -0.095 4.546 4.640 0.001 0.000 0.214 125 D C 1.450 177.844 176.300 0.156 0.000 1.063 125 D CA 0.363 54.442 54.000 0.131 0.000 0.847 125 D CB -0.212 40.651 40.800 0.105 0.000 0.933 125 D HN 0.521 nan 8.370 nan 0.000 0.513 126 H N -0.135 118.976 119.070 0.068 0.000 3.067 126 H HA 0.198 4.755 4.556 0.001 0.000 0.241 126 H C -0.283 175.069 175.328 0.039 0.000 0.961 126 H CA 0.084 56.166 56.048 0.057 0.000 1.123 126 H CB 0.976 30.775 29.762 0.062 0.000 1.448 126 H HN -0.161 nan 8.280 nan 0.000 0.457 127 V N 4.645 124.577 119.914 0.030 0.000 2.485 127 V HA 0.035 4.155 4.120 0.001 0.000 0.287 127 V C 1.136 177.174 176.094 -0.093 0.000 1.022 127 V CA 0.612 62.885 62.300 -0.045 0.000 1.067 127 V CB 0.804 32.537 31.823 -0.149 0.000 0.967 127 V HN 0.547 nan 8.190 nan 0.000 0.479 128 T N 3.321 117.842 114.554 -0.055 0.000 2.754 128 T HA 0.342 4.692 4.350 0.001 0.000 0.286 128 T C 1.270 175.944 174.700 -0.042 0.000 0.997 128 T CA -0.517 61.551 62.100 -0.054 0.000 0.982 128 T CB 0.655 69.500 68.868 -0.040 0.000 1.027 128 T HN 0.318 nan 8.240 nan 0.000 0.529 132 R N 1.259 121.716 120.500 -0.072 0.000 2.075 132 R HA -0.109 4.232 4.340 0.001 0.000 0.232 132 R C 2.453 178.654 176.300 -0.165 0.000 1.126 132 R CA 1.364 57.313 56.100 -0.251 0.000 0.963 132 R CB -0.454 29.693 30.300 -0.255 0.000 0.858 132 R HN 0.369 nan 8.270 nan 0.000 0.435 138 A N 0.563 123.344 122.820 -0.064 0.000 2.021 138 A HA 0.115 4.435 4.320 0.001 0.000 0.216 138 A C 0.928 178.541 177.584 0.048 0.000 1.163 138 A CA 0.460 52.493 52.037 -0.007 0.000 0.676 138 A CB 0.181 19.208 19.000 0.046 0.000 0.818 138 A HN 0.240 nan 8.150 nan 0.000 0.453 139 L N -0.422 120.851 121.223 0.084 0.000 2.529 139 L HA 0.253 4.593 4.340 0.001 0.000 0.246 139 L C -2.161 174.725 176.870 0.026 0.000 1.394 139 L CA -1.571 53.305 54.840 0.060 0.000 0.906 139 L CB 1.379 43.498 42.059 0.101 0.000 1.170 139 L HN 0.021 nan 8.230 nan 0.000 0.501 140 P HA -0.221 nan 4.420 nan 0.000 0.218 140 P C 1.412 178.698 177.300 -0.023 0.000 1.165 140 P CA 1.687 64.785 63.100 -0.003 0.000 0.922 140 P CB 0.294 31.987 31.700 -0.010 0.000 0.794 141 G N -2.754 106.017 108.800 -0.048 0.000 3.189 141 G HA2 0.041 4.001 3.960 0.001 0.000 0.225 141 G HA3 0.041 4.001 3.960 0.001 0.000 0.225 141 G C 0.097 174.927 174.900 -0.117 0.000 1.159 141 G CA 0.074 45.135 45.100 -0.065 0.000 0.763 141 G HN 0.195 nan 8.290 nan 0.000 0.549 142 T N 0.992 115.434 114.554 -0.187 0.000 2.832 142 T HA 0.273 4.623 4.350 0.001 0.000 0.296 142 T C -0.182 174.238 174.700 -0.467 0.000 0.968 142 T CA -0.077 61.810 62.100 -0.356 0.000 1.107 142 T CB 1.924 70.478 68.868 -0.522 0.000 0.916 142 T HN 0.311 nan 8.240 nan 0.000 0.517 143 E N 2.658 122.635 120.200 -0.371 0.000 2.174 143 E HA 0.310 4.660 4.350 0.001 0.000 0.282 143 E C -1.103 175.303 176.600 -0.323 0.000 0.992 143 E CA -0.590 55.666 56.400 -0.240 0.000 0.803 143 E CB 0.511 30.151 29.700 -0.101 0.000 1.090 143 E HN 0.388 nan 8.360 nan 0.000 0.396 144 F N 3.212 123.201 119.950 0.065 0.000 2.408 144 F HA 0.345 4.872 4.527 0.001 0.000 0.344 144 F C 0.096 176.012 175.800 0.192 0.000 1.112 144 F CA -0.516 57.552 58.000 0.113 0.000 1.096 144 F CB 1.494 40.551 39.000 0.096 0.000 1.129 144 F HN 0.147 nan 8.300 nan 0.000 0.486 145 V N 2.033 122.161 119.914 0.357 0.000 2.823 145 V HA 0.239 4.359 4.120 0.001 0.000 0.312 145 V C -0.842 175.357 176.094 0.174 0.000 1.072 145 V CA -1.016 61.425 62.300 0.236 0.000 0.937 145 V CB 2.306 34.237 31.823 0.179 0.000 1.013 145 V HN 0.658 nan 8.190 nan 0.000 0.430 146 D N 1.977 122.278 120.400 -0.166 0.000 2.351 146 D HA 0.260 4.901 4.640 0.001 0.000 0.251 146 D C 0.203 176.483 176.300 -0.033 0.000 1.137 146 D CA 0.321 54.164 54.000 -0.260 0.000 0.879 146 D CB 1.788 42.268 40.800 -0.534 0.000 1.181 146 D HN 0.261 nan 8.370 nan 0.000 0.448 147 V N 3.606 123.458 119.914 -0.104 0.000 3.502 147 V HA 0.304 4.424 4.120 0.001 0.000 0.288 147 V C 1.621 177.596 176.094 -0.198 0.000 1.461 147 V CA 0.972 63.041 62.300 -0.385 0.000 1.029 147 V CB 0.239 31.848 31.823 -0.358 0.000 0.843 147 V HN 0.720 nan 8.190 nan 0.000 0.438 151 V N -0.401 119.454 119.914 -0.098 0.000 2.307 151 V HA -0.259 3.862 4.120 0.001 0.000 0.245 151 V C 2.478 178.523 176.094 -0.081 0.000 1.045 151 V CA 1.811 64.123 62.300 0.019 0.000 1.024 151 V CB -1.229 30.684 31.823 0.151 0.000 0.651 151 V HN 0.159 nan 8.190 nan 0.000 0.449 152 M N -0.663 118.853 119.600 -0.141 0.000 2.088 152 M HA -0.281 4.200 4.480 0.001 0.000 0.256 152 M C 2.115 178.271 176.300 -0.241 0.000 1.071 152 M CA 2.443 57.581 55.300 -0.270 0.000 1.097 152 M CB -0.690 31.675 32.600 -0.391 0.000 1.315 152 M HN 0.484 nan 8.290 nan 0.000 0.406 156 V N -0.651 119.253 119.914 -0.017 0.000 2.720 156 V HA -0.017 4.104 4.120 0.001 0.000 0.256 156 V C 0.990 177.142 176.094 0.096 0.000 1.082 156 V CA 1.057 63.391 62.300 0.056 0.000 1.101 156 V CB -0.342 31.564 31.823 0.138 0.000 0.693 156 V HN -0.020 nan 8.190 nan 0.000 0.479 157 I N 1.749 122.378 120.570 0.098 0.000 2.297 157 I HA 0.512 4.682 4.170 0.001 0.000 0.291 157 I C 0.008 176.191 176.117 0.109 0.000 1.033 157 I CA -0.701 60.662 61.300 0.105 0.000 1.253 157 I CB 0.757 38.821 38.000 0.105 0.000 1.396 157 I HN 0.186 nan 8.210 nan 0.000 0.476 158 K N 4.032 124.502 120.400 0.116 0.000 2.174 158 K HA 0.347 4.667 4.320 0.001 0.000 0.275 158 K C 0.456 177.116 176.600 0.100 0.000 1.015 158 K CA -0.287 56.080 56.287 0.132 0.000 0.933 158 K CB 1.042 33.637 32.500 0.159 0.000 1.025 158 K HN 0.705 nan 8.250 nan 0.000 0.463 159 S N 0.268 116.018 115.700 0.083 0.000 2.655 159 S HA 0.147 4.618 4.470 0.001 0.000 0.265 159 S C 0.812 175.447 174.600 0.058 0.000 1.240 159 S CA -0.432 57.799 58.200 0.051 0.000 0.986 159 S CB 1.217 64.422 63.200 0.007 0.000 0.985 159 S HN 0.407 nan 8.310 nan 0.000 0.562 160 S N 0.574 116.303 115.700 0.048 0.000 2.399 160 S HA -0.095 4.375 4.470 0.001 0.000 0.231 160 S C 1.721 176.361 174.600 0.067 0.000 1.022 160 S CA 1.284 59.515 58.200 0.051 0.000 0.983 160 S CB -0.512 62.712 63.200 0.039 0.000 0.803 160 S HN 0.778 nan 8.310 nan 0.000 0.480 161 E N 0.987 121.235 120.200 0.080 0.000 2.072 161 E HA -0.125 4.225 4.350 0.001 0.000 0.190 161 E C 2.121 178.863 176.600 0.236 0.000 0.982 161 E CA 0.854 57.346 56.400 0.152 0.000 0.803 161 E CB -0.095 29.733 29.700 0.213 0.000 0.755 161 E HN 0.576 nan 8.360 nan 0.000 0.453 166 I N -0.855 119.771 120.570 0.093 0.000 2.226 166 I HA -0.313 3.857 4.170 0.001 0.000 0.245 166 I C 2.691 178.850 176.117 0.071 0.000 1.100 166 I CA 1.272 62.649 61.300 0.128 0.000 1.374 166 I CB -0.386 37.708 38.000 0.158 0.000 1.057 166 I HN 0.286 nan 8.210 nan 0.000 0.413 170 A N 0.662 123.488 122.820 0.010 0.000 1.933 170 A HA -0.002 4.318 4.320 0.001 0.000 0.218 170 A C 2.283 179.864 177.584 -0.006 0.000 1.175 170 A CA 1.797 53.827 52.037 -0.012 0.000 0.628 170 A CB -0.428 18.566 19.000 -0.010 0.000 0.814 170 A HN 0.366 nan 8.150 nan 0.000 0.444 171 R N -0.170 120.333 120.500 0.004 0.000 2.070 171 R HA -0.099 4.241 4.340 0.001 0.000 0.232 171 R C 1.957 178.254 176.300 -0.006 0.000 1.138 171 R CA 1.953 58.055 56.100 0.003 0.000 0.936 171 R CB -0.442 29.858 30.300 -0.001 0.000 0.839 171 R HN 0.533 nan 8.270 nan 0.000 0.429 172 I N 0.575 121.140 120.570 -0.008 0.000 2.335 172 I HA -0.271 3.899 4.170 0.001 0.000 0.251 172 I C 2.317 178.394 176.117 -0.067 0.000 1.129 172 I CA 1.123 62.408 61.300 -0.024 0.000 1.402 172 I CB -0.250 37.749 38.000 -0.002 0.000 1.069 172 I HN 0.211 nan 8.210 nan 0.000 0.424 173 S N 0.399 116.046 115.700 -0.087 0.000 2.383 173 S HA -0.199 4.271 4.470 0.001 0.000 0.229 173 S C 1.585 176.100 174.600 -0.143 0.000 1.030 173 S CA 1.487 59.592 58.200 -0.158 0.000 1.002 173 S CB -0.260 62.844 63.200 -0.160 0.000 0.829 173 S HN 0.451 nan 8.310 nan 0.000 0.467 174 D N 0.794 121.165 120.400 -0.050 0.000 2.183 174 D HA 0.010 4.650 4.640 0.001 0.000 0.203 174 D C 1.756 178.067 176.300 0.020 0.000 0.969 174 D CA 0.578 54.596 54.000 0.030 0.000 0.842 174 D CB -0.268 40.603 40.800 0.118 0.000 0.957 174 D HN 0.271 nan 8.370 nan 0.000 0.484 175 I N 1.211 121.774 120.570 -0.013 0.000 2.179 175 I HA -0.138 4.032 4.170 0.001 0.000 0.242 175 I C 2.568 178.654 176.117 -0.052 0.000 1.088 175 I CA 1.286 62.578 61.300 -0.014 0.000 1.357 175 I CB -0.970 37.016 38.000 -0.023 0.000 1.051 175 I HN -0.005 nan 8.210 nan 0.000 0.409 176 G N -0.145 108.590 108.800 -0.107 0.000 2.418 176 G HA2 -0.173 3.787 3.960 0.001 0.000 0.217 176 G HA3 -0.173 3.787 3.960 0.001 0.000 0.217 176 G C 1.853 176.628 174.900 -0.207 0.000 1.158 176 G CA 0.777 45.786 45.100 -0.152 0.000 0.771 176 G HN 0.515 nan 8.290 nan 0.000 0.545 177 G N 1.286 109.897 108.800 -0.314 0.000 2.513 177 G HA2 -0.067 3.893 3.960 0.001 0.000 0.219 177 G HA3 -0.067 3.893 3.960 0.001 0.000 0.219 177 G C 2.060 176.765 174.900 -0.325 0.000 1.160 177 G CA 1.738 46.454 45.100 -0.639 0.000 0.767 177 G HN 0.695 nan 8.290 nan 0.000 0.571 178 A N 0.976 123.817 122.820 0.033 0.000 1.933 178 A HA 0.295 4.615 4.320 0.001 0.000 0.218 178 A C 2.819 180.433 177.584 0.051 0.000 1.175 178 A CA 2.241 54.393 52.037 0.191 0.000 0.628 178 A CB -0.723 18.374 19.000 0.162 0.000 0.814 178 A HN 0.854 nan 8.150 nan 0.000 0.444 179 A N -1.046 121.758 122.820 -0.026 0.000 1.898 179 A HA -0.061 4.260 4.320 0.001 0.000 0.216 179 A C 2.299 179.828 177.584 -0.092 0.000 1.181 179 A CA 2.236 54.241 52.037 -0.055 0.000 0.620 179 A CB -1.217 17.741 19.000 -0.071 0.000 0.819 179 A HN 0.418 nan 8.150 nan 0.000 0.442 180 T N 0.412 114.888 114.554 -0.130 0.000 2.622 180 T HA -0.084 4.266 4.350 0.001 0.000 0.266 180 T C 2.280 176.899 174.700 -0.135 0.000 1.047 180 T CA 1.894 63.879 62.100 -0.192 0.000 1.159 180 T CB -0.616 68.144 68.868 -0.179 0.000 0.863 180 T HN 0.630 nan 8.240 nan 0.000 0.422 181 A N 1.615 124.426 122.820 -0.015 0.000 1.903 181 A HA -0.079 4.241 4.320 0.001 0.000 0.219 181 A C 2.617 180.216 177.584 0.024 0.000 1.191 181 A CA 2.320 54.400 52.037 0.073 0.000 0.638 181 A CB -1.234 17.893 19.000 0.212 0.000 0.823 181 A HN 0.560 nan 8.150 nan 0.000 0.451 182 A N -0.892 121.931 122.820 0.004 0.000 2.015 182 A HA 0.252 4.572 4.320 0.001 0.000 0.219 182 A C 2.313 179.868 177.584 -0.050 0.000 1.163 182 A CA 1.859 53.889 52.037 -0.012 0.000 0.646 182 A CB -0.666 18.327 19.000 -0.011 0.000 0.806 182 A HN 1.126 nan 8.150 nan 0.000 0.448 183 A N -0.648 122.111 122.820 -0.102 0.000 2.132 183 A HA 0.309 4.630 4.320 0.001 0.000 0.213 183 A C 0.759 178.248 177.584 -0.158 0.000 1.154 183 A CA -0.076 51.874 52.037 -0.147 0.000 0.753 183 A CB -0.174 18.696 19.000 -0.216 0.000 0.826 183 A HN 0.319 nan 8.150 nan 0.000 0.469 184 I N 1.475 121.962 120.570 -0.138 0.000 2.741 184 I HA 0.180 4.351 4.170 0.001 0.000 0.288 184 I C 0.014 176.120 176.117 -0.019 0.000 1.192 184 I CA 0.837 62.091 61.300 -0.077 0.000 1.426 184 I CB -0.501 37.508 38.000 0.014 0.000 1.367 184 I HN 0.040 nan 8.210 nan 0.000 0.563 185 S N 3.745 119.442 115.700 -0.005 0.000 2.542 185 S HA 0.573 5.043 4.470 0.001 0.000 0.276 185 S C -0.354 174.259 174.600 0.021 0.000 1.148 185 S CA -0.762 57.443 58.200 0.008 0.000 0.886 185 S CB 1.918 65.110 63.200 -0.013 0.000 1.109 185 S HN 0.789 nan 8.310 nan 0.000 0.458 186 A N 0.958 123.795 122.820 0.028 0.000 2.520 186 A HA 0.562 4.883 4.320 0.001 0.000 0.245 186 A C 1.477 179.070 177.584 0.016 0.000 1.072 186 A CA 0.866 52.920 52.037 0.029 0.000 0.761 186 A CB -0.910 18.107 19.000 0.029 0.000 1.004 186 A HN 2.103 nan 8.150 nan 0.000 0.499 187 G N 0.793 109.602 108.800 0.015 0.000 2.232 187 G HA2 -0.124 3.836 3.960 0.001 0.000 0.226 187 G HA3 -0.124 3.836 3.960 0.001 0.000 0.226 187 G C 0.419 175.315 174.900 -0.007 0.000 0.996 187 G CA 0.141 45.245 45.100 0.006 0.000 0.626 187 G HN 1.886 nan 8.290 nan 0.000 0.509 188 V N 2.942 122.847 119.914 -0.016 0.000 2.546 188 V HA 0.653 4.774 4.120 0.001 0.000 0.284 188 V C -1.909 174.156 176.094 -0.049 0.000 1.050 188 V CA -1.852 60.414 62.300 -0.056 0.000 0.981 188 V CB 1.478 33.250 31.823 -0.084 0.000 0.990 188 V HN 0.117 nan 8.190 nan 0.000 0.474 189 P HA 0.227 nan 4.420 nan 0.000 0.275 189 P C 0.505 177.753 177.300 -0.086 0.000 1.228 189 P CA -0.137 62.904 63.100 -0.098 0.000 0.786 189 P CB 0.597 32.162 31.700 -0.225 0.000 0.927 190 E N 1.400 121.670 120.200 0.117 0.000 2.070 190 E HA -0.269 4.082 4.350 0.001 0.000 0.197 190 E C 1.711 178.428 176.600 0.195 0.000 1.004 190 E CA 1.638 58.219 56.400 0.302 0.000 0.805 190 E CB -0.724 29.153 29.700 0.295 0.000 0.744 190 E HN 0.663 nan 8.360 nan 0.000 0.451 191 Y N 1.224 121.603 120.300 0.132 0.000 2.315 191 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 191 Y C 1.835 177.763 175.900 0.048 0.000 1.154 191 Y CA 0.953 59.110 58.100 0.095 0.000 1.229 191 Y CB -0.201 38.301 38.460 0.070 0.000 0.980 191 Y HN -0.122 nan 8.280 nan 0.000 0.540 192 E N 0.753 120.586 120.200 -0.611 0.000 2.107 192 E HA -0.095 4.255 4.350 0.001 0.000 0.191 192 E C 2.444 178.904 176.600 -0.233 0.000 0.982 192 E CA 1.216 57.359 56.400 -0.429 0.000 0.809 192 E CB -0.351 29.065 29.700 -0.473 0.000 0.756 192 E HN 0.498 nan 8.360 nan 0.000 0.459 193 V N 1.556 121.307 119.914 -0.272 0.000 2.295 193 V HA -0.252 3.869 4.120 0.001 0.000 0.246 193 V C 2.454 178.410 176.094 -0.231 0.000 1.049 193 V CA 1.776 63.844 62.300 -0.387 0.000 1.024 193 V CB -0.849 30.400 31.823 -0.957 0.000 0.648 193 V HN 0.237 nan 8.190 nan 0.000 0.447 194 A N 0.067 122.845 122.820 -0.070 0.000 1.883 194 A HA -0.227 4.094 4.320 0.001 0.000 0.217 194 A C 2.179 179.775 177.584 0.020 0.000 1.186 194 A CA 2.196 54.261 52.037 0.046 0.000 0.624 194 A CB -0.625 18.483 19.000 0.180 0.000 0.822 194 A HN 0.504 nan 8.150 nan 0.000 0.444 195 I N -0.280 120.309 120.570 0.033 0.000 2.163 195 I HA -0.337 3.834 4.170 0.001 0.000 0.243 195 I C 3.006 179.114 176.117 -0.015 0.000 1.085 195 I CA 1.196 62.516 61.300 0.032 0.000 1.347 195 I CB -0.458 37.576 38.000 0.056 0.000 1.044 195 I HN 0.390 nan 8.210 nan 0.000 0.408 196 A N 0.542 123.327 122.820 -0.057 0.000 1.883 196 A HA -0.220 4.101 4.320 0.001 0.000 0.217 196 A C 2.389 179.931 177.584 -0.071 0.000 1.186 196 A CA 2.623 54.617 52.037 -0.071 0.000 0.624 196 A CB -1.129 17.807 19.000 -0.108 0.000 0.822 196 A HN 0.435 nan 8.150 nan 0.000 0.444 197 T N -0.642 113.859 114.554 -0.089 0.000 2.701 197 T HA -0.107 4.244 4.350 0.001 0.000 0.263 197 T C 2.039 176.697 174.700 -0.071 0.000 1.040 197 T CA 1.834 63.877 62.100 -0.094 0.000 1.147 197 T CB -0.722 68.074 68.868 -0.120 0.000 0.865 197 T HN 0.491 nan 8.240 nan 0.000 0.426 201 M N -0.859 118.714 119.600 -0.044 0.000 2.132 201 M HA -0.115 4.366 4.480 0.001 0.000 0.263 201 M C 2.148 178.437 176.300 -0.018 0.000 1.065 201 M CA 1.330 56.606 55.300 -0.040 0.000 1.122 201 M CB -0.542 32.017 32.600 -0.068 0.000 1.365 201 M HN 0.254 nan 8.290 nan 0.000 0.411 202 V N 0.707 120.612 119.914 -0.015 0.000 2.252 202 V HA -0.311 3.810 4.120 0.001 0.000 0.249 202 V C 2.401 178.493 176.094 -0.004 0.000 1.056 202 V CA 1.956 64.252 62.300 -0.008 0.000 1.022 202 V CB -0.822 30.998 31.823 -0.005 0.000 0.641 202 V HN 0.448 nan 8.190 nan 0.000 0.445 206 A N 0.446 123.302 122.820 0.060 0.000 2.024 206 A HA -0.248 4.072 4.320 0.001 0.000 0.220 206 A C 2.423 180.031 177.584 0.041 0.000 1.164 206 A CA 1.750 53.808 52.037 0.036 0.000 0.643 206 A CB -0.648 18.352 19.000 0.001 0.000 0.806 206 A HN 0.384 nan 8.150 nan 0.000 0.451 210 P HA -0.179 nan 4.420 nan 0.000 0.215 210 P C -0.897 176.426 177.300 0.040 0.000 1.157 210 P CA 1.597 64.618 63.100 -0.132 0.000 0.868 210 P CB 0.149 31.655 31.700 -0.322 0.000 0.788 211 Y N -1.286 118.978 120.300 -0.059 0.000 2.512 211 Y HA 0.637 5.187 4.550 0.001 0.000 0.348 211 Y C -1.246 174.824 175.900 0.285 0.000 0.990 211 Y CA -1.275 56.904 58.100 0.131 0.000 1.033 211 Y CB 1.764 40.348 38.460 0.206 0.000 1.259 211 Y HN -0.237 nan 8.280 nan 0.000 0.461 212 V N 4.255 123.657 119.914 -0.853 0.000 3.174 212 V HA 0.338 4.459 4.120 0.001 0.000 0.280 212 V C -1.981 173.604 176.094 -0.849 0.000 1.554 212 V CA -0.755 61.069 62.300 -0.793 0.000 1.016 212 V CB 2.434 34.013 31.823 -0.407 0.000 1.197 212 V HN 0.886 nan 8.190 nan 0.000 0.453 213 E N 5.179 124.917 120.200 -0.770 0.000 2.113 213 E HA 0.439 4.789 4.350 0.001 0.000 0.273 213 E C -1.130 175.281 176.600 -0.315 0.000 0.924 213 E CA -0.791 55.349 56.400 -0.433 0.000 0.764 213 E CB 1.525 31.055 29.700 -0.283 0.000 1.104 213 E HN 0.392 nan 8.360 nan 0.000 0.406 214 L N 4.729 125.836 121.223 -0.193 0.000 2.407 214 L HA 0.330 4.670 4.340 0.001 0.000 0.282 214 L C -0.074 176.756 176.870 -0.067 0.000 1.110 214 L CA 0.905 55.675 54.840 -0.116 0.000 0.863 214 L CB -0.982 41.035 42.059 -0.070 0.000 1.207 214 L HN 0.640 nan 8.230 nan 0.000 0.454 215 M N 1.980 121.548 119.600 -0.053 0.000 2.593 215 M HA 0.312 4.793 4.480 0.001 0.000 0.290 215 M C 0.499 176.831 176.300 0.055 0.000 1.244 215 M CA -0.773 54.524 55.300 -0.005 0.000 0.857 215 M CB 2.416 35.007 32.600 -0.014 0.000 1.738 215 M HN 0.442 nan 8.290 nan 0.000 0.461 216 D N -1.001 119.446 120.400 0.077 0.000 2.987 216 D HA -0.171 4.469 4.640 0.001 0.000 0.192 216 D C 0.017 176.504 176.300 0.311 0.000 1.174 216 D CA 1.679 55.770 54.000 0.151 0.000 0.925 216 D CB -1.536 39.377 40.800 0.187 0.000 0.967 216 D HN 0.717 nan 8.370 nan 0.000 0.376 217 T N 0.933 115.620 114.554 0.222 0.000 2.891 217 T HA 0.156 4.506 4.350 0.001 0.000 0.296 217 T C 0.374 175.248 174.700 0.291 0.000 1.025 217 T CA 0.842 63.065 62.100 0.205 0.000 1.149 217 T CB 0.049 68.956 68.868 0.064 0.000 1.007 217 T HN 0.417 nan 8.240 nan 0.000 0.528 218 W N 3.394 124.676 121.300 -0.029 0.000 3.025 218 W HA 0.735 5.395 4.660 0.000 0.000 0.343 218 W C -2.208 174.294 176.519 -0.028 0.000 1.246 218 W CA -1.165 56.133 57.345 -0.079 0.000 1.178 218 W CB 1.053 30.379 29.460 -0.223 0.000 1.463 218 W HN 0.257 nan 8.180 nan 0.000 0.578 219 I N 1.839 122.425 120.570 0.027 0.000 2.608 219 I HA 0.348 4.518 4.170 0.001 0.000 0.295 219 I C -1.329 174.945 176.117 0.262 0.000 1.049 219 I CA -1.000 60.288 61.300 -0.020 0.000 1.063 219 I CB 1.618 39.634 38.000 0.027 0.000 1.248 219 I HN 0.561 nan 8.210 nan 0.000 0.424 220 W N 6.105 127.572 121.300 0.277 0.000 2.391 220 W HA 0.340 5.000 4.660 0.000 0.000 0.312 220 W C -1.053 175.592 176.519 0.211 0.000 1.003 220 W CA -1.104 56.431 57.345 0.317 0.000 1.375 220 W CB 1.373 31.090 29.460 0.428 0.000 1.253 220 W HN 0.220 nan 8.180 nan 0.000 0.416 221 F N 4.890 124.996 119.950 0.261 0.000 2.375 221 F HA 0.452 4.979 4.527 0.001 0.000 0.361 221 F C -0.100 175.737 175.800 0.062 0.000 1.117 221 F CA -0.465 57.595 58.000 0.100 0.000 1.037 221 F CB 0.757 39.785 39.000 0.047 0.000 1.192 221 F HN 0.227 nan 8.300 nan 0.000 0.452 222 Q N 3.821 123.280 119.800 -0.569 0.000 2.309 222 Q HA 0.640 4.980 4.340 0.001 0.000 0.264 222 Q C -0.909 174.664 176.000 -0.712 0.000 1.008 222 Q CA -1.153 54.352 55.803 -0.497 0.000 0.853 222 Q CB 2.103 30.656 28.738 -0.309 0.000 1.314 222 Q HN 0.646 nan 8.270 nan 0.000 0.448 223 S N 0.368 115.775 115.700 -0.489 0.000 2.526 223 S HA 0.837 5.307 4.470 0.001 0.000 0.293 223 S C 0.480 174.912 174.600 -0.279 0.000 1.092 223 S CA 0.017 57.968 58.200 -0.414 0.000 0.980 223 S CB 1.620 64.647 63.200 -0.287 0.000 1.048 223 S HN 1.108 nan 8.310 nan 0.000 0.483 224 G N 2.917 111.549 108.800 -0.278 0.000 2.582 224 G HA2 -0.329 3.631 3.960 0.001 0.000 0.288 224 G HA3 -0.329 3.631 3.960 0.001 0.000 0.288 224 G C 0.750 175.530 174.900 -0.201 0.000 1.247 224 G CA 0.322 45.298 45.100 -0.208 0.000 0.972 224 G HN 1.522 nan 8.290 nan 0.000 0.557 225 I N 1.268 121.751 120.570 -0.144 0.000 2.399 225 I HA -0.210 3.961 4.170 0.001 0.000 0.254 225 I C 2.333 178.362 176.117 -0.148 0.000 1.146 225 I CA 2.263 63.486 61.300 -0.129 0.000 1.412 225 I CB -0.252 37.694 38.000 -0.091 0.000 1.076 225 I HN 0.496 nan 8.210 nan 0.000 0.432 226 N N 0.498 119.101 118.700 -0.161 0.000 2.430 226 N HA -0.154 4.586 4.740 0.001 0.000 0.186 226 N C 1.656 177.039 175.510 -0.211 0.000 1.032 226 N CA 1.773 54.720 53.050 -0.172 0.000 0.893 226 N CB -0.491 37.897 38.487 -0.166 0.000 0.957 226 N HN 0.574 nan 8.380 nan 0.000 0.442 227 T N -1.468 112.944 114.554 -0.237 0.000 3.148 227 T HA -0.045 4.306 4.350 0.001 0.000 0.253 227 T C 1.110 175.690 174.700 -0.201 0.000 1.134 227 T CA 0.269 62.217 62.100 -0.254 0.000 1.051 227 T CB -0.030 68.633 68.868 -0.342 0.000 0.959 227 T HN 0.152 nan 8.240 nan 0.000 0.525 228 D N 1.705 122.004 120.400 -0.169 0.000 2.371 228 D HA 0.095 4.735 4.640 0.001 0.000 0.221 228 D C 0.869 177.097 176.300 -0.120 0.000 0.986 228 D CA 0.077 54.003 54.000 -0.123 0.000 0.899 228 D CB -0.371 40.369 40.800 -0.101 0.000 0.902 228 D HN 0.532 nan 8.370 nan 0.000 0.530 229 G N -0.667 108.032 108.800 -0.168 0.000 2.723 229 G HA2 0.506 4.466 3.960 0.001 0.000 0.295 229 G HA3 0.506 4.466 3.960 0.001 0.000 0.295 229 G C 0.611 175.343 174.900 -0.279 0.000 1.464 229 G CA -0.212 44.759 45.100 -0.216 0.000 1.012 229 G HN 0.114 nan 8.290 nan 0.000 0.522 230 A N 1.551 124.185 122.820 -0.310 0.000 2.076 230 A HA -0.049 4.271 4.320 0.001 0.000 0.220 230 A C 1.291 178.674 177.584 -0.335 0.000 1.160 230 A CA 1.305 53.179 52.037 -0.273 0.000 0.653 230 A CB -0.430 18.375 19.000 -0.324 0.000 0.801 230 A HN 0.811 nan 8.150 nan 0.000 0.455 231 H N -0.923 117.757 119.070 -0.651 0.000 2.528 231 H HA 0.144 4.701 4.556 0.001 0.000 0.282 231 H C -0.478 174.109 175.328 -1.236 0.000 1.097 231 H CA -0.958 54.356 56.048 -1.223 0.000 1.121 231 H CB 0.165 29.504 29.762 -0.705 0.000 1.590 231 H HN 0.308 nan 8.280 nan 0.000 0.553 232 N N 2.995 121.250 118.700 -0.741 0.000 2.483 232 N HA 0.040 4.780 4.740 0.001 0.000 0.264 232 N C -2.447 172.713 175.510 -0.584 0.000 1.197 232 N CA -1.332 51.409 53.050 -0.515 0.000 0.927 232 N CB 0.630 38.921 38.487 -0.327 0.000 1.065 232 N HN 0.188 nan 8.380 nan 0.000 0.461 233 P HA 0.051 nan 4.420 nan 0.000 0.272 233 P C -0.111 177.233 177.300 0.075 0.000 1.223 233 P CA -0.371 62.733 63.100 0.008 0.000 0.784 233 P CB 0.638 32.352 31.700 0.024 0.000 0.923 234 V N 1.865 121.930 119.914 0.252 0.000 2.763 234 V HA 0.179 4.300 4.120 0.001 0.000 0.306 234 V C 1.053 177.232 176.094 0.141 0.000 1.059 234 V CA 0.808 63.245 62.300 0.229 0.000 1.138 234 V CB 0.249 32.255 31.823 0.305 0.000 0.940 234 V HN 0.829 nan 8.190 nan 0.000 0.489 238 V N 5.195 125.137 119.914 0.046 0.000 2.614 238 V HA 0.073 4.193 4.120 0.001 0.000 0.291 238 V C 0.214 176.326 176.094 0.030 0.000 1.049 238 V CA -0.353 61.970 62.300 0.038 0.000 1.038 238 V CB 1.550 33.390 31.823 0.029 0.000 0.980 238 V HN 0.501 nan 8.190 nan 0.000 0.481 242 G N 2.311 111.177 108.800 0.110 0.000 2.258 242 G HA2 -0.238 3.722 3.960 0.001 0.000 0.233 242 G HA3 -0.238 3.722 3.960 0.001 0.000 0.233 242 G C -0.043 174.974 174.900 0.195 0.000 1.006 242 G CA -0.141 45.057 45.100 0.164 0.000 0.620 242 G HN 0.608 nan 8.290 nan 0.000 0.511 243 D N 0.781 121.217 120.400 0.059 0.000 2.506 243 D HA 0.237 4.877 4.640 0.001 0.000 0.234 243 D C 0.928 177.043 176.300 -0.308 0.000 1.143 243 D CA 0.184 54.139 54.000 -0.074 0.000 0.871 243 D CB 0.832 41.568 40.800 -0.106 0.000 1.190 243 D HN 0.535 nan 8.370 nan 0.000 0.459 244 I N 2.377 122.608 120.570 -0.565 0.000 2.519 244 I HA 0.207 4.377 4.170 0.001 0.000 0.287 244 I C -0.681 174.915 176.117 -0.868 0.000 1.047 244 I CA -0.349 60.151 61.300 -1.332 0.000 1.381 244 I CB 0.329 37.694 38.000 -1.058 0.000 1.417 244 I HN 0.176 nan 8.210 nan 0.000 0.540 245 L N 5.825 126.513 121.223 -0.892 0.000 2.309 245 L HA 0.522 4.862 4.340 0.001 0.000 0.261 245 L C -0.534 176.023 176.870 -0.521 0.000 1.021 245 L CA -0.736 53.734 54.840 -0.616 0.000 0.823 245 L CB 1.904 43.733 42.059 -0.383 0.000 1.366 245 L HN 0.475 nan 8.230 nan 0.000 0.423 246 S N 1.448 116.873 115.700 -0.459 0.000 2.779 246 S HA 0.493 4.963 4.470 0.001 0.000 0.293 246 S C -1.143 173.399 174.600 -0.096 0.000 1.150 246 S CA -0.534 57.514 58.200 -0.253 0.000 1.057 246 S CB 1.027 64.092 63.200 -0.225 0.000 1.021 246 S HN 0.532 nan 8.310 nan 0.000 0.485 247 L N 5.851 127.078 121.223 0.008 0.000 2.276 247 L HA 0.638 4.979 4.340 0.001 0.000 0.286 247 L C -0.924 175.922 176.870 -0.041 0.000 1.061 247 L CA -0.297 54.580 54.840 0.061 0.000 0.807 247 L CB 0.485 42.543 42.059 -0.001 0.000 1.177 247 L HN 0.615 nan 8.230 nan 0.000 0.429 248 N N 4.860 123.524 118.700 -0.059 0.000 2.461 248 N HA 0.324 5.064 4.740 0.001 0.000 0.284 248 N C -1.637 173.438 175.510 -0.726 0.000 1.049 248 N CA -0.455 52.416 53.050 -0.299 0.000 0.889 248 N CB 1.896 40.502 38.487 0.199 0.000 1.365 248 N HN 0.517 nan 8.380 nan 0.000 0.499 249 C N 2.344 120.991 119.300 -1.088 0.000 2.322 249 C HA 0.587 5.048 4.460 0.001 0.000 0.324 249 C C -0.570 173.540 174.990 -1.467 0.000 1.284 249 C CA -0.489 57.921 59.018 -1.013 0.000 1.606 249 C CB -0.932 26.454 27.740 -0.589 0.000 2.251 249 C HN 0.620 nan 8.230 nan 0.000 0.502 250 F N 4.616 124.111 119.950 -0.757 0.000 2.809 250 F HA 0.333 4.860 4.527 0.000 0.000 0.369 250 F C -2.249 173.204 175.800 -0.578 0.000 1.225 250 F CA -2.158 55.285 58.000 -0.928 0.000 1.201 250 F CB 0.828 38.651 39.000 -1.960 0.000 1.527 250 F HN 0.343 nan 8.300 nan 0.000 0.565 251 P HA 0.263 nan 4.420 nan 0.000 0.293 251 P C -0.571 176.730 177.300 0.001 0.000 1.300 251 P CA -0.316 62.729 63.100 -0.091 0.000 0.792 251 P CB 1.563 33.214 31.700 -0.082 0.000 0.925 252 M N 4.928 124.568 119.600 0.066 0.000 2.080 252 M HA 0.402 4.882 4.480 0.001 0.000 0.350 252 M C 0.082 176.411 176.300 0.048 0.000 1.173 252 M CA -0.353 55.018 55.300 0.118 0.000 1.052 252 M CB 0.309 33.007 32.600 0.164 0.000 1.577 252 M HN 0.277 nan 8.290 nan 0.000 0.455 253 I N 3.923 124.544 120.570 0.085 0.000 2.382 253 I HA 0.277 4.447 4.170 0.001 0.000 0.285 253 I C -0.377 175.802 176.117 0.103 0.000 1.007 253 I CA -0.674 60.609 61.300 -0.028 0.000 1.142 253 I CB 0.802 38.815 38.000 0.022 0.000 1.289 253 I HN 0.578 nan 8.210 nan 0.000 0.453 254 F N 5.523 125.437 119.950 -0.060 0.000 3.067 254 F HA -0.268 4.260 4.527 0.001 0.000 0.279 254 F C 1.524 177.465 175.800 0.234 0.000 0.945 254 F CA 1.276 59.291 58.000 0.024 0.000 0.948 254 F CB -1.534 37.408 39.000 -0.096 0.000 0.898 254 F HN 0.892 nan 8.300 nan 0.000 0.746 255 G N -2.505 106.458 108.800 0.272 0.000 2.284 255 G HA2 -0.376 3.584 3.960 0.001 0.000 0.247 255 G HA3 -0.376 3.584 3.960 0.001 0.000 0.247 255 G C 0.158 175.236 174.900 0.297 0.000 1.012 255 G CA 0.083 45.333 45.100 0.250 0.000 0.618 255 G HN 0.477 nan 8.290 nan 0.000 0.521 256 Y N 0.105 120.548 120.300 0.238 0.000 2.309 256 Y HA 0.578 5.128 4.550 0.001 0.000 0.327 256 Y C 0.442 176.505 175.900 0.273 0.000 1.172 256 Y CA -0.860 57.401 58.100 0.267 0.000 1.280 256 Y CB 0.631 39.265 38.460 0.289 0.000 1.234 256 Y HN 0.294 nan 8.280 nan 0.000 0.512 257 Y N 2.811 123.264 120.300 0.254 0.000 2.360 257 Y HA 0.633 5.183 4.550 0.001 0.000 0.337 257 Y C -0.404 175.732 175.900 0.394 0.000 1.039 257 Y CA -0.662 57.563 58.100 0.208 0.000 1.109 257 Y CB 1.173 39.647 38.460 0.024 0.000 1.201 257 Y HN 0.684 nan 8.280 nan 0.000 0.458 258 T N 2.433 116.853 114.554 -0.224 0.000 2.900 258 T HA 0.927 5.278 4.350 0.001 0.000 0.303 258 T C -1.102 173.325 174.700 -0.455 0.000 1.142 258 T CA -0.638 61.399 62.100 -0.105 0.000 1.007 258 T CB 1.506 70.373 68.868 -0.001 0.000 1.156 258 T HN 1.060 nan 8.240 nan 0.000 0.490 259 A N 1.098 123.779 122.820 -0.232 0.000 2.587 259 A HA 0.866 5.186 4.320 0.001 0.000 0.293 259 A C -1.976 175.442 177.584 -0.277 0.000 1.087 259 A CA -0.916 50.858 52.037 -0.438 0.000 0.692 259 A CB 1.875 20.624 19.000 -0.419 0.000 1.291 259 A HN 1.301 nan 8.150 nan 0.000 0.407 260 L N 0.381 121.343 121.223 -0.435 0.000 2.439 260 L HA 0.733 5.073 4.340 0.001 0.000 0.270 260 L C -0.999 175.702 176.870 -0.281 0.000 0.972 260 L CA 0.089 54.806 54.840 -0.205 0.000 0.836 260 L CB 1.710 43.630 42.059 -0.231 0.000 1.255 260 L HN 0.753 nan 8.230 nan 0.000 0.404 261 E N 4.333 124.506 120.200 -0.045 0.000 2.241 261 E HA 0.666 5.016 4.350 0.001 0.000 0.263 261 E C -1.244 175.418 176.600 0.104 0.000 0.882 261 E CA -0.789 55.615 56.400 0.007 0.000 0.769 261 E CB 2.364 32.141 29.700 0.128 0.000 1.185 261 E HN 0.444 nan 8.360 nan 0.000 0.415 262 R N 0.981 121.523 120.500 0.070 0.000 2.698 262 R HA 0.401 4.741 4.340 0.001 0.000 0.275 262 R C -1.090 175.271 176.300 0.103 0.000 1.001 262 R CA -0.408 55.787 56.100 0.159 0.000 0.896 262 R CB 2.018 32.469 30.300 0.251 0.000 1.218 262 R HN 0.375 nan 8.270 nan 0.000 0.462 263 T N 3.914 118.544 114.554 0.126 0.000 2.897 263 T HA 0.546 4.896 4.350 0.001 0.000 0.294 263 T C -0.436 174.215 174.700 -0.081 0.000 1.004 263 T CA -0.176 61.845 62.100 -0.132 0.000 1.106 263 T CB 0.371 69.025 68.868 -0.356 0.000 0.949 263 T HN 0.250 nan 8.240 nan 0.000 0.520 264 L N 1.653 122.699 121.223 -0.295 0.000 2.403 264 L HA 0.715 5.055 4.340 0.001 0.000 0.253 264 L C -1.384 175.281 176.870 -0.342 0.000 1.045 264 L CA -1.097 53.693 54.840 -0.083 0.000 0.845 264 L CB 1.909 44.013 42.059 0.076 0.000 1.447 264 L HN 0.530 nan 8.230 nan 0.000 0.411 265 F N 0.878 120.797 119.950 -0.052 0.000 2.578 265 F HA 0.505 5.033 4.527 0.001 0.000 0.311 265 F C -0.593 175.239 175.800 0.053 0.000 1.094 265 F CA -0.573 57.405 58.000 -0.037 0.000 0.923 265 F CB 2.187 41.195 39.000 0.013 0.000 1.230 265 F HN 0.123 nan 8.300 nan 0.000 0.450 272 A N 0.870 123.682 122.820 -0.013 0.000 1.865 272 A HA -0.193 4.127 4.320 0.001 0.000 0.217 272 A C 2.531 180.118 177.584 0.004 0.000 1.191 272 A CA 2.271 54.304 52.037 -0.006 0.000 0.623 272 A CB -0.705 18.303 19.000 0.013 0.000 0.826 272 A HN 0.192 nan 8.150 nan 0.000 0.444 273 S N -0.531 115.199 115.700 0.050 0.000 2.368 273 S HA -0.129 4.341 4.470 0.001 0.000 0.225 273 S C 1.871 176.532 174.600 0.101 0.000 1.030 273 S CA 1.335 59.631 58.200 0.160 0.000 0.999 273 S CB -0.488 62.833 63.200 0.201 0.000 0.844 273 S HN 0.511 nan 8.310 nan 0.000 0.459 280 N N 0.575 119.299 118.700 0.039 0.000 2.142 280 N HA -0.110 4.630 4.740 0.001 0.000 0.186 280 N C 1.506 177.119 175.510 0.171 0.000 1.023 280 N CA 1.566 54.740 53.050 0.207 0.000 0.852 280 N CB -0.158 38.502 38.487 0.289 0.000 0.998 280 N HN 0.002 nan 8.380 nan 0.000 0.424 281 T N -0.280 114.364 114.554 0.151 0.000 2.788 281 T HA -0.057 4.293 4.350 0.001 0.000 0.268 281 T C 1.768 176.547 174.700 0.132 0.000 1.044 281 T CA 1.244 63.424 62.100 0.132 0.000 1.139 281 T CB -0.497 68.445 68.868 0.122 0.000 0.867 281 T HN 0.417 nan 8.240 nan 0.000 0.454 282 A N 0.839 123.712 122.820 0.088 0.000 1.930 282 A HA -0.028 4.292 4.320 0.001 0.000 0.217 282 A C 2.545 180.192 177.584 0.106 0.000 1.175 282 A CA 1.197 53.303 52.037 0.114 0.000 0.627 282 A CB -0.864 18.227 19.000 0.152 0.000 0.815 282 A HN 0.370 nan 8.150 nan 0.000 0.443 283 V N -0.611 119.354 119.914 0.085 0.000 2.427 283 V HA -0.254 3.866 4.120 0.001 0.000 0.248 283 V C 2.421 178.509 176.094 -0.009 0.000 1.051 283 V CA 2.403 64.682 62.300 -0.035 0.000 1.048 283 V CB -1.004 30.694 31.823 -0.207 0.000 0.666 283 V HN 0.804 nan 8.190 nan 0.000 0.456 284 H N 0.985 120.020 119.070 -0.059 0.000 2.290 284 H HA -0.151 4.405 4.556 0.001 0.000 0.298 284 H C 2.494 177.755 175.328 -0.112 0.000 1.087 284 H CA 2.207 58.184 56.048 -0.119 0.000 1.291 284 H CB -0.106 29.509 29.762 -0.245 0.000 1.369 284 H HN 0.271 nan 8.280 nan 0.000 0.492 285 R N -0.482 120.002 120.500 -0.027 0.000 2.105 285 R HA -0.157 4.183 4.340 0.001 0.000 0.239 285 R C 2.441 178.699 176.300 -0.071 0.000 1.135 285 R CA 1.491 57.579 56.100 -0.020 0.000 0.967 285 R CB -0.153 30.204 30.300 0.095 0.000 0.861 285 R HN 0.172 nan 8.270 nan 0.000 0.442 286 R N 0.546 121.004 120.500 -0.070 0.000 2.075 286 R HA -0.034 4.306 4.340 0.001 0.000 0.232 286 R C 2.164 178.380 176.300 -0.141 0.000 1.126 286 R CA 1.777 57.822 56.100 -0.092 0.000 0.963 286 R CB -1.056 29.186 30.300 -0.097 0.000 0.858 286 R HN 0.288 nan 8.270 nan 0.000 0.435 287 G N 0.586 109.272 108.800 -0.189 0.000 2.440 287 G HA2 -0.212 3.749 3.960 0.001 0.000 0.218 287 G HA3 -0.212 3.749 3.960 0.001 0.000 0.218 287 G C 1.375 176.154 174.900 -0.203 0.000 1.154 287 G CA 0.909 45.876 45.100 -0.221 0.000 0.767 287 G HN 0.341 nan 8.290 nan 0.000 0.552 291 I N 2.103 122.639 120.570 -0.057 0.000 2.576 291 I HA 0.054 4.225 4.170 0.001 0.000 0.288 291 I C 0.055 176.159 176.117 -0.023 0.000 1.126 291 I CA 0.920 62.198 61.300 -0.036 0.000 1.362 291 I CB -0.558 37.416 38.000 -0.043 0.000 1.419 291 I HN 0.193 nan 8.210 nan 0.000 0.533 292 K N 7.428 127.823 120.400 -0.010 0.000 2.568 292 K HA 0.399 4.720 4.320 0.001 0.000 0.273 292 K C -2.734 173.870 176.600 0.007 0.000 0.951 292 K CA -1.513 54.771 56.287 -0.004 0.000 0.854 292 K CB 3.072 35.567 32.500 -0.009 0.000 1.424 292 K HN 0.212 nan 8.250 nan 0.000 0.427 293 P HA -0.041 nan 4.420 nan 0.000 0.268 293 P C 0.487 177.795 177.300 0.014 0.000 1.204 293 P CA 0.949 64.060 63.100 0.017 0.000 0.768 293 P CB 0.768 32.478 31.700 0.017 0.000 0.842 294 G N 1.764 110.575 108.800 0.018 0.000 2.234 294 G HA2 -0.168 3.792 3.960 0.001 0.000 0.235 294 G HA3 -0.168 3.792 3.960 0.001 0.000 0.235 294 G C 0.334 175.243 174.900 0.014 0.000 0.997 294 G CA 0.069 45.177 45.100 0.014 0.000 0.623 294 G HN 0.882 nan 8.290 nan 0.000 0.514 295 A N 0.811 123.640 122.820 0.015 0.000 2.401 295 A HA 0.719 5.040 4.320 0.001 0.000 0.259 295 A C 0.701 178.301 177.584 0.027 0.000 1.103 295 A CA -0.036 52.009 52.037 0.014 0.000 0.789 295 A CB 0.285 19.288 19.000 0.006 0.000 1.035 295 A HN 0.478 nan 8.150 nan 0.000 0.491 296 R N 1.706 122.222 120.500 0.027 0.000 2.390 296 R HA 0.194 4.534 4.340 0.001 0.000 0.291 296 R C 0.666 176.996 176.300 0.049 0.000 1.070 296 R CA -0.547 55.578 56.100 0.041 0.000 1.014 296 R CB 0.729 31.050 30.300 0.036 0.000 1.007 296 R HN 0.879 nan 8.270 nan 0.000 0.466 297 C N 2.454 121.796 119.300 0.071 0.000 2.376 297 C HA -0.202 4.259 4.460 0.001 0.000 0.275 297 C C 2.489 177.529 174.990 0.083 0.000 1.200 297 C CA 1.441 60.509 59.018 0.084 0.000 1.756 297 C CB -0.741 27.064 27.740 0.108 0.000 2.050 297 C HN 0.861 nan 8.230 nan 0.000 0.460 298 K N 0.677 121.124 120.400 0.079 0.000 2.097 298 K HA -0.165 4.156 4.320 0.001 0.000 0.206 298 K C 1.304 177.938 176.600 0.058 0.000 1.049 298 K CA 2.116 58.450 56.287 0.078 0.000 0.933 298 K CB -0.509 32.032 32.500 0.068 0.000 0.717 298 K HN 0.371 nan 8.250 nan 0.000 0.442 299 D N 1.622 122.045 120.400 0.038 0.000 2.104 299 D HA -0.141 4.499 4.640 0.001 0.000 0.194 299 D C 2.074 178.373 176.300 -0.002 0.000 0.994 299 D CA 1.277 55.287 54.000 0.016 0.000 0.830 299 D CB -0.231 40.574 40.800 0.008 0.000 0.959 299 D HN 0.295 nan 8.370 nan 0.000 0.452 300 I N 1.147 121.714 120.570 -0.005 0.000 2.163 300 I HA -0.287 3.884 4.170 0.001 0.000 0.243 300 I C 2.480 178.543 176.117 -0.091 0.000 1.085 300 I CA 1.177 62.445 61.300 -0.053 0.000 1.347 300 I CB -0.233 37.743 38.000 -0.040 0.000 1.044 300 I HN -0.061 nan 8.210 nan 0.000 0.408 301 A N -0.278 122.555 122.820 0.022 0.000 1.930 301 A HA -0.168 4.152 4.320 0.001 0.000 0.217 301 A C 2.472 180.130 177.584 0.124 0.000 1.175 301 A CA 2.003 54.130 52.037 0.151 0.000 0.627 301 A CB -0.579 18.607 19.000 0.308 0.000 0.815 301 A HN 0.370 nan 8.150 nan 0.000 0.443 302 S N -0.921 114.819 115.700 0.066 0.000 2.368 302 S HA -0.130 4.341 4.470 0.001 0.000 0.224 302 S C 1.960 176.563 174.600 0.005 0.000 1.029 302 S CA 1.279 59.508 58.200 0.049 0.000 0.988 302 S CB -0.190 63.029 63.200 0.032 0.000 0.838 302 S HN 0.729 nan 8.310 nan 0.000 0.462 303 E N 1.028 121.205 120.200 -0.038 0.000 2.031 303 E HA -0.108 4.242 4.350 0.001 0.000 0.193 303 E C 1.980 178.516 176.600 -0.107 0.000 0.994 303 E CA 0.933 57.290 56.400 -0.073 0.000 0.800 303 E CB -0.152 29.495 29.700 -0.087 0.000 0.752 303 E HN 0.391 nan 8.360 nan 0.000 0.447 304 L N 0.765 121.884 121.223 -0.173 0.000 2.042 304 L HA -0.224 4.116 4.340 0.001 0.000 0.210 304 L C 2.240 179.078 176.870 -0.055 0.000 1.076 304 L CA 1.328 56.024 54.840 -0.241 0.000 0.749 304 L CB -0.708 41.000 42.059 -0.586 0.000 0.893 304 L HN 0.260 nan 8.230 nan 0.000 0.432 308 Y N -0.080 120.164 120.300 -0.093 0.000 2.181 308 Y HA -0.188 4.363 4.550 0.001 0.000 0.288 308 Y C 2.613 178.526 175.900 0.022 0.000 1.146 308 Y CA 1.499 59.663 58.100 0.107 0.000 1.164 308 Y CB -0.732 37.825 38.460 0.161 0.000 0.982 308 Y HN 0.177 nan 8.280 nan 0.000 0.515 312 D N 0.583 121.122 120.400 0.231 0.000 2.686 312 D HA -0.234 4.406 4.640 0.001 0.000 0.235 312 D C 0.648 177.062 176.300 0.190 0.000 1.160 312 D CA 0.730 54.824 54.000 0.156 0.000 0.645 312 D CB -0.968 39.903 40.800 0.117 0.000 1.039 312 D HN 0.224 nan 8.370 nan 0.000 0.423 313 L N -0.256 121.130 121.223 0.271 0.000 2.731 313 L HA 0.166 4.506 4.340 0.001 0.000 0.240 313 L C 2.043 178.941 176.870 0.046 0.000 1.120 313 L CA -0.472 54.539 54.840 0.286 0.000 0.913 313 L CB -0.033 42.296 42.059 0.450 0.000 1.213 313 L HN 0.234 nan 8.230 nan 0.000 0.515 314 L N 1.516 122.759 121.223 0.033 0.000 2.021 314 L HA -0.242 4.098 4.340 0.001 0.000 0.215 314 L C 2.681 179.455 176.870 -0.159 0.000 1.074 314 L CA 2.120 56.924 54.840 -0.060 0.000 0.760 314 L CB -0.401 41.671 42.059 0.022 0.000 0.889 314 L HN 0.348 nan 8.230 nan 0.000 0.433 315 R N -2.578 117.781 120.500 -0.234 0.000 2.357 315 R HA -0.146 4.194 4.340 0.001 0.000 0.202 315 R C 0.864 176.967 176.300 -0.328 0.000 1.047 315 R CA 1.311 57.226 56.100 -0.309 0.000 1.034 315 R CB -0.692 29.367 30.300 -0.401 0.000 0.875 315 R HN 0.381 nan 8.270 nan 0.000 0.473 316 Y N 0.721 120.966 120.300 -0.091 0.000 2.467 316 Y HA 0.340 4.890 4.550 0.001 0.000 0.250 316 Y C 0.311 176.127 175.900 -0.140 0.000 1.155 316 Y CA -1.085 56.964 58.100 -0.086 0.000 1.249 316 Y CB 0.197 38.625 38.460 -0.054 0.000 1.146 316 Y HN -0.124 nan 8.280 nan 0.000 0.524 317 R N 0.390 120.824 120.500 -0.109 0.000 2.590 317 R HA 0.076 4.416 4.340 0.001 0.000 0.274 317 R C 1.191 177.442 176.300 -0.082 0.000 1.061 317 R CA 0.982 56.961 56.100 -0.202 0.000 1.081 317 R CB 0.704 30.823 30.300 -0.303 0.000 0.984 317 R HN 0.290 nan 8.270 nan 0.000 0.448 318 T N -0.506 114.020 114.554 -0.047 0.000 3.042 318 T HA 0.124 4.474 4.350 0.001 0.000 0.245 318 T C 0.373 175.194 174.700 0.201 0.000 1.029 318 T CA 0.100 62.259 62.100 0.097 0.000 1.120 318 T CB 0.080 69.078 68.868 0.217 0.000 0.917 318 T HN 0.578 nan 8.240 nan 0.000 0.467 319 F N -0.532 119.342 119.950 -0.128 0.000 2.877 319 F HA 0.739 5.267 4.527 0.001 0.000 0.319 319 F C 0.077 175.768 175.800 -0.183 0.000 1.174 319 F CA -1.953 55.972 58.000 -0.126 0.000 0.903 319 F CB 0.479 39.424 39.000 -0.091 0.000 1.357 319 F HN 0.132 nan 8.300 nan 0.000 0.472 320 G N 0.089 108.902 108.800 0.022 0.000 2.562 320 G HA2 0.128 4.088 3.960 0.001 0.000 0.233 320 G HA3 0.128 4.088 3.960 0.001 0.000 0.233 320 G C -0.397 174.356 174.900 -0.244 0.000 1.266 320 G CA -0.108 44.933 45.100 -0.099 0.000 0.852 320 G HN 0.706 nan 8.290 nan 0.000 0.581 321 Y N 0.929 121.220 120.300 -0.015 0.000 2.352 321 Y HA 0.217 4.767 4.550 0.001 0.000 0.292 321 Y C 1.868 177.803 175.900 0.059 0.000 1.136 321 Y CA 1.211 59.298 58.100 -0.022 0.000 1.227 321 Y CB 0.012 38.481 38.460 0.015 0.000 0.991 321 Y HN 0.756 nan 8.280 nan 0.000 0.545 322 G N -1.681 107.277 108.800 0.262 0.000 2.579 322 G HA2 0.488 4.449 3.960 0.001 0.000 0.292 322 G HA3 0.488 4.449 3.960 0.001 0.000 0.292 322 G C -1.967 173.078 174.900 0.242 0.000 1.484 322 G CA -0.832 44.401 45.100 0.222 0.000 0.813 322 G HN 0.269 nan 8.290 nan 0.000 0.515 323 H N -1.455 117.770 119.070 0.258 0.000 2.907 323 H HA 0.853 5.409 4.556 0.001 0.000 0.361 323 H C 0.100 175.547 175.328 0.198 0.000 1.194 323 H CA -0.502 55.641 56.048 0.158 0.000 1.152 323 H CB 1.439 31.242 29.762 0.068 0.000 1.867 323 H HN 0.609 nan 8.280 nan 0.000 0.561 324 S N -0.090 115.781 115.700 0.285 0.000 2.603 324 S HA 0.364 4.835 4.470 0.001 0.000 0.268 324 S C -0.675 174.120 174.600 0.324 0.000 1.317 324 S CA -0.422 57.938 58.200 0.267 0.000 1.012 324 S CB -0.092 63.179 63.200 0.119 0.000 0.926 324 S HN 0.372 nan 8.310 nan 0.000 0.539 325 F N 0.868 120.929 119.950 0.185 0.000 2.747 325 F HA 0.824 5.352 4.527 0.001 0.000 0.376 325 F C 1.450 177.334 175.800 0.139 0.000 1.256 325 F CA 0.552 58.696 58.000 0.240 0.000 1.121 325 F CB 0.489 39.645 39.000 0.261 0.000 1.654 325 F HN 0.890 nan 8.300 nan 0.000 0.491 326 G N -0.461 108.577 108.800 0.395 0.000 2.715 326 G HA2 -0.142 3.819 3.960 0.001 0.000 0.221 326 G HA3 -0.142 3.819 3.960 0.001 0.000 0.221 326 G C -1.455 173.327 174.900 -0.196 0.000 1.204 326 G CA -0.467 44.734 45.100 0.169 0.000 1.063 326 G HN 0.669 nan 8.290 nan 0.000 0.586 327 V N 2.737 122.414 119.914 -0.395 0.000 2.322 327 V HA 0.607 4.727 4.120 0.001 0.000 0.258 327 V C 0.625 176.632 176.094 -0.146 0.000 1.074 327 V CA 0.944 63.020 62.300 -0.373 0.000 0.909 327 V CB -0.558 31.051 31.823 -0.357 0.000 1.090 327 V HN 1.274 nan 8.190 nan 0.000 0.486 331 Y N -0.856 118.821 120.300 -1.038 0.000 2.636 331 Y HA 0.330 4.881 4.550 0.001 0.000 0.260 331 Y C -0.919 174.770 175.900 -0.351 0.000 1.177 331 Y CA -1.463 56.270 58.100 -0.612 0.000 1.209 331 Y CB -0.670 37.395 38.460 -0.658 0.000 1.166 331 Y HN 0.247 nan 8.280 nan 0.000 0.531 332 Y N -2.808 117.094 120.300 -0.663 0.000 2.702 332 Y HA 0.684 5.234 4.550 0.000 0.000 0.336 332 Y C 0.382 175.993 175.900 -0.483 0.000 1.203 332 Y CA -1.739 56.100 58.100 -0.434 0.000 1.072 332 Y CB 0.580 38.746 38.460 -0.490 0.000 1.327 332 Y HN 0.421 nan 8.280 nan 0.000 0.456 333 G N 1.648 110.290 108.800 -0.262 0.000 2.641 333 G HA2 0.053 4.013 3.960 0.001 0.000 0.254 333 G HA3 0.053 4.013 3.960 0.001 0.000 0.254 333 G C -0.404 174.140 174.900 -0.594 0.000 1.315 333 G CA 0.970 45.647 45.100 -0.705 0.000 0.907 333 G HN 2.022 nan 8.290 nan 0.000 0.572 334 R N -1.283 118.915 120.500 -0.503 0.000 1.061 334 R HA -0.062 4.279 4.340 0.001 0.000 0.428 334 R C -0.794 175.303 176.300 -0.338 0.000 1.293 334 R CA 0.861 56.718 56.100 -0.405 0.000 0.679 334 R CB -1.303 28.746 30.300 -0.418 0.000 2.579 334 R HN 0.855 nan 8.270 nan 0.000 0.518 335 E N 4.202 124.239 120.200 -0.271 0.000 1.858 335 E HA 0.200 4.550 4.350 0.001 0.000 0.267 335 E C 1.200 177.647 176.600 -0.256 0.000 1.215 335 E CA 0.568 56.798 56.400 -0.283 0.000 0.952 335 E CB 0.919 30.469 29.700 -0.250 0.000 1.058 335 E HN 0.597 nan 8.360 nan 0.000 0.407 336 A N 3.356 126.018 122.820 -0.264 0.000 2.139 336 A HA -0.171 4.149 4.320 0.001 0.000 0.221 336 A C 2.142 179.599 177.584 -0.211 0.000 1.159 336 A CA 1.605 53.525 52.037 -0.195 0.000 0.662 336 A CB -0.494 18.407 19.000 -0.165 0.000 0.796 336 A HN 0.696 nan 8.150 nan 0.000 0.463 337 G N -0.970 107.579 108.800 -0.419 0.000 2.432 337 G HA2 0.100 4.061 3.960 0.001 0.000 0.219 337 G HA3 0.100 4.061 3.960 0.001 0.000 0.219 337 G C 0.528 175.366 174.900 -0.103 0.000 1.135 337 G CA 1.108 45.895 45.100 -0.521 0.000 0.767 337 G HN 0.379 nan 8.290 nan 0.000 0.550 338 V N 1.750 121.624 119.914 -0.067 0.000 2.275 338 V HA 0.404 4.525 4.120 0.001 0.000 0.272 338 V C -1.006 175.140 176.094 0.087 0.000 1.028 338 V CA -0.580 61.761 62.300 0.069 0.000 0.810 338 V CB 1.124 33.005 31.823 0.098 0.000 1.043 338 V HN 0.128 nan 8.190 nan 0.000 0.453 339 E N 3.979 124.241 120.200 0.103 0.000 2.260 339 E HA 0.353 4.703 4.350 0.001 0.000 0.266 339 E C -1.005 175.678 176.600 0.138 0.000 0.887 339 E CA -0.937 55.538 56.400 0.125 0.000 0.777 339 E CB 2.639 32.395 29.700 0.094 0.000 1.205 339 E HN 0.296 nan 8.360 nan 0.000 0.414 340 L N 3.420 124.744 121.223 0.168 0.000 2.436 340 L HA 0.100 4.440 4.340 0.001 0.000 0.244 340 L C 0.504 177.496 176.870 0.202 0.000 1.396 340 L CA 0.777 55.731 54.840 0.190 0.000 1.217 340 L CB -1.015 41.187 42.059 0.239 0.000 1.420 340 L HN 0.120 nan 8.230 nan 0.000 0.434 341 R N -0.136 120.452 120.500 0.147 0.000 2.778 341 R HA 0.281 4.622 4.340 0.001 0.000 0.277 341 R C 0.825 177.191 176.300 0.110 0.000 0.977 341 R CA -0.893 55.277 56.100 0.117 0.000 0.950 341 R CB 1.370 31.721 30.300 0.085 0.000 1.165 341 R HN 0.077 nan 8.270 nan 0.000 0.474 342 E N 0.973 121.232 120.200 0.098 0.000 2.233 342 E HA -0.227 4.123 4.350 0.001 0.000 0.199 342 E C 0.551 177.191 176.600 0.068 0.000 1.004 342 E CA 1.714 58.165 56.400 0.085 0.000 0.819 342 E CB -0.031 29.711 29.700 0.071 0.000 0.738 342 E HN 0.553 nan 8.360 nan 0.000 0.478 343 D N -0.756 119.682 120.400 0.063 0.000 2.538 343 D HA 0.019 4.659 4.640 0.001 0.000 0.231 343 D C -0.311 176.029 176.300 0.067 0.000 1.229 343 D CA -0.194 53.841 54.000 0.057 0.000 0.828 343 D CB 0.098 40.926 40.800 0.047 0.000 1.035 343 D HN -0.011 nan 8.370 nan 0.000 0.495 347 V N 5.723 125.682 119.914 0.076 0.000 2.546 347 V HA 0.254 4.375 4.120 0.001 0.000 0.284 347 V C 0.630 176.768 176.094 0.075 0.000 1.050 347 V CA -0.719 61.615 62.300 0.057 0.000 0.981 347 V CB 0.998 32.836 31.823 0.025 0.000 0.990 347 V HN 0.683 nan 8.190 nan 0.000 0.474 348 L N 5.169 126.432 121.223 0.066 0.000 2.367 348 L HA 0.373 4.714 4.340 0.001 0.000 0.275 348 L C 0.313 177.217 176.870 0.057 0.000 1.129 348 L CA 0.008 54.890 54.840 0.071 0.000 0.839 348 L CB 0.355 42.447 42.059 0.055 0.000 1.133 348 L HN 0.628 nan 8.230 nan 0.000 0.453 349 E N 3.787 124.028 120.200 0.068 0.000 2.244 349 E HA 0.438 4.788 4.350 0.001 0.000 0.266 349 E C -2.436 174.197 176.600 0.055 0.000 0.914 349 E CA -2.329 54.105 56.400 0.056 0.000 0.794 349 E CB 1.567 31.304 29.700 0.061 0.000 1.210 349 E HN 0.231 nan 8.360 nan 0.000 0.414 350 P HA 0.083 nan 4.420 nan 0.000 0.264 350 P C 0.650 177.982 177.300 0.054 0.000 1.193 350 P CA 1.040 64.165 63.100 0.042 0.000 0.763 350 P CB 0.421 32.142 31.700 0.034 0.000 0.810 351 G N 1.953 110.786 108.800 0.056 0.000 2.259 351 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 351 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 351 G C 0.245 175.195 174.900 0.083 0.000 1.001 351 G CA -0.380 44.760 45.100 0.068 0.000 0.627 351 G HN 0.426 nan 8.290 nan 0.000 0.501 352 M N 0.670 120.321 119.600 0.085 0.000 2.226 352 M HA 0.514 4.995 4.480 0.001 0.000 0.324 352 M C 0.077 176.434 176.300 0.095 0.000 1.112 352 M CA 0.218 55.579 55.300 0.102 0.000 1.176 352 M CB 1.474 34.138 32.600 0.106 0.000 1.430 352 M HN -0.034 nan 8.290 nan 0.000 0.462 353 V N 3.151 123.142 119.914 0.127 0.000 2.385 353 V HA 0.327 4.448 4.120 0.001 0.000 0.277 353 V C -0.177 176.016 176.094 0.165 0.000 1.012 353 V CA -0.659 61.701 62.300 0.101 0.000 0.832 353 V CB 1.080 32.978 31.823 0.125 0.000 1.028 353 V HN 0.739 nan 8.190 nan 0.000 0.436 354 V N 2.248 122.216 119.914 0.091 0.000 3.267 354 V HA 0.998 5.118 4.120 0.001 0.000 0.317 354 V C 0.184 176.289 176.094 0.019 0.000 1.131 354 V CA -0.481 61.904 62.300 0.141 0.000 1.031 354 V CB 2.092 33.975 31.823 0.099 0.000 1.159 354 V HN 0.791 nan 8.190 nan 0.000 0.454 355 S N 0.951 116.688 115.700 0.061 0.000 2.634 355 S HA 0.861 5.332 4.470 0.001 0.000 0.296 355 S C -0.710 173.861 174.600 -0.050 0.000 1.104 355 S CA -0.745 57.417 58.200 -0.065 0.000 0.920 355 S CB 1.760 64.980 63.200 0.034 0.000 1.111 355 S HN 1.258 nan 8.310 nan 0.000 0.493 356 M N 2.231 121.765 119.600 -0.110 0.000 2.106 356 M HA 0.419 4.899 4.480 0.001 0.000 0.288 356 M C -1.438 174.916 176.300 0.091 0.000 0.941 356 M CA -0.606 54.686 55.300 -0.014 0.000 0.934 356 M CB 0.906 33.425 32.600 -0.134 0.000 1.551 356 M HN 0.863 nan 8.290 nan 0.000 0.437 357 E N 5.518 125.833 120.200 0.192 0.000 3.352 357 E HA 0.416 4.766 4.350 0.001 0.000 0.254 357 E C -2.990 173.718 176.600 0.179 0.000 1.229 357 E CA -1.726 54.829 56.400 0.259 0.000 0.949 357 E CB 0.412 30.371 29.700 0.432 0.000 1.373 357 E HN 0.388 nan 8.360 nan 0.000 0.392 358 P HA 0.045 nan 4.420 nan 0.000 0.271 358 P C -0.563 176.841 177.300 0.172 0.000 1.220 358 P CA -0.053 63.227 63.100 0.301 0.000 0.768 358 P CB 0.943 32.913 31.700 0.450 0.000 0.848 359 M N 4.264 123.869 119.600 0.009 0.000 2.378 359 M HA 0.428 4.908 4.480 0.001 0.000 0.289 359 M C -1.569 174.742 176.300 0.018 0.000 1.136 359 M CA -0.929 54.407 55.300 0.059 0.000 0.917 359 M CB 2.480 35.139 32.600 0.098 0.000 1.669 359 M HN 0.174 nan 8.290 nan 0.000 0.461 360 V N 2.622 122.603 119.914 0.111 0.000 2.823 360 V HA 0.781 4.901 4.120 0.001 0.000 0.312 360 V C -1.040 175.142 176.094 0.146 0.000 1.072 360 V CA -0.756 61.583 62.300 0.064 0.000 0.937 360 V CB 2.110 33.955 31.823 0.037 0.000 1.013 360 V HN 1.000 nan 8.190 nan 0.000 0.430 364 E N 0.261 120.449 120.200 -0.021 0.000 2.373 364 E HA 0.240 4.590 4.350 0.001 0.000 0.267 364 E C 1.363 177.958 176.600 -0.008 0.000 1.032 364 E CA 0.966 57.355 56.400 -0.019 0.000 0.889 364 E CB 0.279 29.967 29.700 -0.020 0.000 0.984 364 E HN 0.772 nan 8.360 nan 0.000 0.425 365 G N 3.196 111.992 108.800 -0.006 0.000 2.225 365 G HA2 -0.316 3.644 3.960 0.001 0.000 0.254 365 G HA3 -0.316 3.644 3.960 0.001 0.000 0.254 365 G C 0.387 175.290 174.900 0.005 0.000 0.988 365 G CA 0.626 45.727 45.100 0.002 0.000 0.625 365 G HN 0.518 nan 8.290 nan 0.000 0.527 366 E N 2.058 122.256 120.200 -0.002 0.000 2.266 366 E HA 0.508 4.858 4.350 0.001 0.000 0.277 366 E C -2.019 174.581 176.600 -0.001 0.000 1.018 366 E CA -2.161 54.236 56.400 -0.005 0.000 0.840 366 E CB 1.437 31.118 29.700 -0.031 0.000 1.082 366 E HN 0.179 nan 8.360 nan 0.000 0.395 367 P HA 0.058 nan 4.420 nan 0.000 0.268 367 P C 0.331 177.646 177.300 0.026 0.000 1.204 367 P CA 0.621 63.731 63.100 0.018 0.000 0.768 367 P CB 0.792 32.501 31.700 0.014 0.000 0.842 368 G N 1.837 110.681 108.800 0.073 0.000 2.148 368 G HA2 -0.178 3.782 3.960 0.001 0.000 0.254 368 G HA3 -0.178 3.782 3.960 0.001 0.000 0.254 368 G C 0.457 175.475 174.900 0.196 0.000 0.981 368 G CA 0.042 45.240 45.100 0.164 0.000 0.670 368 G HN 0.893 nan 8.290 nan 0.000 0.528 369 A N -0.316 122.551 122.820 0.078 0.000 2.587 369 A HA 0.652 4.972 4.320 0.001 0.000 0.235 369 A C 1.455 179.039 177.584 0.001 0.000 1.044 369 A CA 1.976 54.027 52.037 0.023 0.000 0.754 369 A CB 0.189 19.183 19.000 -0.009 0.000 0.968 369 A HN 2.555 nan 8.150 nan 0.000 0.509 370 G N 0.262 109.035 108.800 -0.045 0.000 2.359 370 G HA2 0.539 4.499 3.960 0.001 0.000 0.303 370 G HA3 0.539 4.499 3.960 0.001 0.000 0.303 370 G C -0.281 174.500 174.900 -0.198 0.000 1.293 370 G CA -0.089 44.893 45.100 -0.197 0.000 0.964 370 G HN 1.821 nan 8.290 nan 0.000 0.531 371 G N -0.986 107.610 108.800 -0.340 0.000 2.416 371 G HA2 0.680 4.640 3.960 0.001 0.000 0.324 371 G HA3 0.680 4.640 3.960 0.001 0.000 0.324 371 G C -1.331 173.352 174.900 -0.362 0.000 1.194 371 G CA -0.484 44.498 45.100 -0.196 0.000 0.922 371 G HN 0.617 nan 8.290 nan 0.000 0.467 372 Y N 0.875 121.155 120.300 -0.035 0.000 2.352 372 Y HA 0.728 5.279 4.550 0.001 0.000 0.339 372 Y C 0.559 176.487 175.900 0.048 0.000 0.992 372 Y CA -0.917 57.169 58.100 -0.023 0.000 1.100 372 Y CB 2.385 40.871 38.460 0.043 0.000 1.192 372 Y HN 0.596 nan 8.280 nan 0.000 0.458 373 R N 2.020 122.617 120.500 0.161 0.000 2.563 373 R HA 0.352 4.692 4.340 0.001 0.000 0.262 373 R C -1.914 174.462 176.300 0.127 0.000 1.128 373 R CA -0.561 55.641 56.100 0.171 0.000 0.969 373 R CB 1.390 31.812 30.300 0.205 0.000 1.251 373 R HN 0.606 nan 8.270 nan 0.000 0.442 374 E N 2.973 123.197 120.200 0.041 0.000 2.212 374 E HA 0.278 4.629 4.350 0.001 0.000 0.268 374 E C -1.260 175.339 176.600 -0.003 0.000 0.902 374 E CA -0.656 55.656 56.400 -0.147 0.000 0.779 374 E CB 1.941 31.174 29.700 -0.779 0.000 1.172 374 E HN 0.505 nan 8.360 nan 0.000 0.409 375 H N 2.180 121.267 119.070 0.029 0.000 3.013 375 H HA 0.350 4.906 4.556 0.001 0.000 0.326 375 H C -1.446 174.004 175.328 0.203 0.000 0.973 375 H CA -0.379 55.786 56.048 0.194 0.000 1.369 375 H CB 0.781 30.686 29.762 0.239 0.000 1.598 375 H HN 0.325 nan 8.280 nan 0.000 0.518 376 D N 4.608 124.995 120.400 -0.022 0.000 2.350 376 D HA 0.400 5.040 4.640 0.001 0.000 0.238 376 D C 0.295 176.459 176.300 -0.226 0.000 0.989 376 D CA -0.439 53.560 54.000 -0.002 0.000 0.921 376 D CB 2.531 43.384 40.800 0.087 0.000 1.297 376 D HN 0.488 nan 8.370 nan 0.000 0.490 377 I N 1.684 122.158 120.570 -0.160 0.000 2.378 377 I HA 0.321 4.491 4.170 0.001 0.000 0.291 377 I C -0.854 175.148 176.117 -0.191 0.000 0.992 377 I CA -0.734 60.388 61.300 -0.296 0.000 1.154 377 I CB 1.226 38.987 38.000 -0.398 0.000 1.315 377 I HN -0.002 nan 8.210 nan 0.000 0.448 378 L N 6.964 128.080 121.223 -0.179 0.000 2.362 378 L HA 0.503 4.843 4.340 0.001 0.000 0.275 378 L C -0.350 176.476 176.870 -0.073 0.000 0.998 378 L CA -0.648 54.133 54.840 -0.100 0.000 0.820 378 L CB 1.884 43.898 42.059 -0.076 0.000 1.270 378 L HN 0.210 nan 8.230 nan 0.000 0.415 379 V N 4.156 124.044 119.914 -0.044 0.000 2.432 379 V HA 0.330 4.450 4.120 0.001 0.000 0.275 379 V C 0.155 176.250 176.094 0.000 0.000 1.043 379 V CA -0.398 61.895 62.300 -0.012 0.000 0.925 379 V CB 1.284 33.105 31.823 -0.002 0.000 0.985 379 V HN 0.432 nan 8.190 nan 0.000 0.466 380 I N 6.213 126.793 120.570 0.016 0.000 2.441 380 I HA 0.334 4.504 4.170 0.001 0.000 0.287 380 I C 0.550 176.681 176.117 0.023 0.000 1.049 380 I CA 0.474 61.785 61.300 0.019 0.000 1.381 380 I CB 0.514 38.533 38.000 0.031 0.000 1.409 380 I HN 0.577 nan 8.210 nan 0.000 0.523 381 K N 3.899 124.309 120.400 0.017 0.000 2.312 381 K HA 0.409 4.730 4.320 0.001 0.000 0.236 381 K C 0.683 177.294 176.600 0.017 0.000 1.079 381 K CA -0.774 55.524 56.287 0.018 0.000 0.900 381 K CB 0.815 33.323 32.500 0.012 0.000 1.297 381 K HN 0.280 nan 8.250 nan 0.000 0.498 382 E N 0.874 121.084 120.200 0.016 0.000 2.097 382 E HA -0.234 4.116 4.350 0.001 0.000 0.196 382 E C 0.483 177.089 176.600 0.011 0.000 1.000 382 E CA 1.950 58.359 56.400 0.015 0.000 0.804 382 E CB -0.214 29.494 29.700 0.014 0.000 0.740 382 E HN 0.570 nan 8.360 nan 0.000 0.454 386 E N 1.817 122.009 120.200 -0.013 0.000 2.145 386 E HA 0.256 4.606 4.350 0.001 0.000 0.270 386 E C -0.764 175.822 176.600 -0.022 0.000 0.906 386 E CA -0.772 55.620 56.400 -0.013 0.000 0.761 386 E CB 0.853 30.548 29.700 -0.007 0.000 1.116 386 E HN 0.588 nan 8.360 nan 0.000 0.408 387 N N 5.222 123.912 118.700 -0.016 0.000 2.411 387 N HA 0.068 4.808 4.740 0.001 0.000 0.259 387 N C 0.478 175.986 175.510 -0.003 0.000 1.103 387 N CA -0.066 52.976 53.050 -0.014 0.000 0.954 387 N CB 0.593 39.085 38.487 0.009 0.000 1.085 387 N HN 0.642 nan 8.380 nan 0.000 0.485 388 I N 0.008 120.568 120.570 -0.016 0.000 3.904 388 I HA 0.263 4.433 4.170 0.001 0.000 0.333 388 I C -0.322 175.803 176.117 0.014 0.000 1.361 388 I CA -0.335 60.961 61.300 -0.007 0.000 1.116 388 I CB 0.076 38.062 38.000 -0.023 0.000 1.028 388 I HN 0.087 nan 8.210 nan 0.000 0.398 389 T N 1.617 116.197 114.554 0.043 0.000 2.733 389 T HA 0.405 4.756 4.350 0.001 0.000 0.294 389 T C 1.209 175.978 174.700 0.115 0.000 0.956 389 T CA -0.120 62.035 62.100 0.091 0.000 0.987 389 T CB 1.719 70.673 68.868 0.142 0.000 0.920 389 T HN 0.441 nan 8.240 nan 0.000 0.470 390 G N 2.358 111.222 108.800 0.106 0.000 2.426 390 G HA2 0.032 3.993 3.960 0.001 0.000 0.214 390 G HA3 0.032 3.993 3.960 0.001 0.000 0.214 390 G C 0.392 175.346 174.900 0.089 0.000 1.156 390 G CA -0.317 44.830 45.100 0.077 0.000 0.802 390 G HN 0.640 nan 8.290 nan 0.000 0.534 391 F N 2.778 122.736 119.950 0.013 0.000 2.623 391 F HA 0.222 4.749 4.527 0.001 0.000 0.383 391 F C -1.516 174.287 175.800 0.006 0.000 1.077 391 F CA -1.496 56.509 58.000 0.009 0.000 1.268 391 F CB 0.636 39.660 39.000 0.039 0.000 1.053 391 F HN 0.012 nan 8.300 nan 0.000 0.571 392 P HA 0.137 nan 4.420 nan 0.000 0.272 392 P C -1.258 176.030 177.300 -0.020 0.000 1.230 392 P CA 0.068 62.900 63.100 -0.447 0.000 0.788 392 P CB 0.405 31.604 31.700 -0.835 0.000 0.949 393 F N -1.576 118.420 119.950 0.076 0.000 2.603 393 F HA 0.882 5.409 4.527 0.001 0.000 0.317 393 F C 0.230 176.144 175.800 0.191 0.000 1.066 393 F CA -1.042 57.089 58.000 0.218 0.000 0.941 393 F CB 0.968 40.080 39.000 0.187 0.000 1.291 393 F HN 0.749 nan 8.300 nan 0.000 0.472 394 G N 1.377 110.487 108.800 0.516 0.000 2.662 394 G HA2 -0.008 3.952 3.960 0.001 0.000 0.686 394 G HA3 -0.008 3.952 3.960 0.001 0.000 0.686 394 G C -2.757 171.890 174.900 -0.422 0.000 1.271 394 G CA -0.590 44.479 45.100 -0.051 0.000 0.816 394 G HN 0.587 nan 8.290 nan 0.000 0.608 395 P HA -0.052 nan 4.420 nan 0.000 0.218 395 P C 1.561 178.657 177.300 -0.340 0.000 1.148 395 P CA 1.623 64.231 63.100 -0.820 0.000 0.822 395 P CB 0.135 31.387 31.700 -0.746 0.000 0.784 396 E N -1.273 118.716 120.200 -0.351 0.000 2.333 396 E HA -0.179 4.171 4.350 0.001 0.000 0.198 396 E C 1.138 177.299 176.600 -0.733 0.000 1.007 396 E CA 1.207 57.306 56.400 -0.501 0.000 0.845 396 E CB -0.615 28.738 29.700 -0.578 0.000 0.766 396 E HN 0.599 nan 8.360 nan 0.000 0.507 397 H N -1.896 117.130 119.070 -0.074 0.000 3.899 397 H HA 0.214 4.770 4.556 0.001 0.000 0.260 397 H C 0.478 175.855 175.328 0.083 0.000 1.122 397 H CA -0.250 55.779 56.048 -0.032 0.000 1.165 397 H CB 0.493 30.191 29.762 -0.108 0.000 1.503 397 H HN 0.002 nan 8.280 nan 0.000 0.671 398 N N 1.327 120.223 118.700 0.327 0.000 2.320 398 N HA 0.206 4.946 4.740 0.001 0.000 0.237 398 N C -0.105 175.721 175.510 0.526 0.000 1.129 398 N CA 0.124 53.458 53.050 0.474 0.000 0.854 398 N CB 1.069 39.948 38.487 0.654 0.000 1.083 398 N HN 0.313 nan 8.380 nan 0.000 0.504 399 I N 2.179 122.977 120.570 0.380 0.000 2.310 399 I HA 0.199 4.370 4.170 0.001 0.000 0.287 399 I C -0.082 176.171 176.117 0.227 0.000 1.073 399 I CA -0.571 60.938 61.300 0.349 0.000 1.216 399 I CB 0.682 38.837 38.000 0.259 0.000 1.415 399 I HN -0.195 nan 8.210 nan 0.000 0.480 400 I N 6.928 127.630 120.570 0.220 0.000 2.505 400 I HA 0.058 4.228 4.170 0.001 0.000 0.287 400 I C 0.789 176.977 176.117 0.117 0.000 1.104 400 I CA 0.291 61.684 61.300 0.155 0.000 1.387 400 I CB -0.088 37.999 38.000 0.146 0.000 1.404 400 I HN 0.544 nan 8.210 nan 0.000 0.528 401 K N 5.249 125.701 120.400 0.088 0.000 3.135 401 K HA 0.478 4.799 4.320 0.001 0.000 0.210 401 K C 0.250 176.878 176.600 0.047 0.000 1.176 401 K CA -0.223 56.103 56.287 0.065 0.000 1.064 401 K CB 1.054 33.587 32.500 0.054 0.000 1.009 401 K HN 0.712 nan 8.250 nan 0.000 0.472 402 A N 0.000 122.847 122.820 0.046 0.000 2.254 402 A HA 0.000 4.320 4.320 0.001 0.000 0.244 402 A CA 0.000 52.054 52.037 0.029 0.000 0.836 402 A CB 0.000 19.014 19.000 0.024 0.000 0.831 402 A HN 0.000 nan 8.150 nan 0.000 0.486