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 2bfp_1_B DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPX XXXXXXAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLXXXXX XXXXXXGDRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVDDMP PAVWEGHRSK VPLYQRDSSA DATA SEQUENCE AEVSDVVIFL CSSKAKYITG TCVKVDGGYS LTRA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.596 174.700 -0.173 0.000 1.109 5 T CA 0.000 62.027 62.100 -0.121 0.000 1.349 5 T CB 0.000 68.805 68.868 -0.104 0.000 0.612 6 V N 5.345 125.147 119.914 -0.186 0.000 2.348 6 V HA 0.493 4.613 4.120 -0.000 0.000 0.270 6 V C -1.931 173.976 176.094 -0.311 0.000 1.037 6 V CA -1.510 60.633 62.300 -0.263 0.000 0.872 6 V CB 1.049 32.725 31.823 -0.245 0.000 1.002 6 V HN 0.333 nan 8.190 nan 0.000 0.464 7 P HA 0.321 nan 4.420 nan 0.000 0.274 7 P C -0.827 176.318 177.300 -0.260 0.000 1.237 7 P CA -0.191 62.686 63.100 -0.371 0.000 0.793 7 P CB 1.568 32.911 31.700 -0.595 0.000 0.977 8 V N 1.009 120.877 119.914 -0.076 0.000 2.555 8 V HA 0.638 4.757 4.120 -0.000 0.000 0.302 8 V C 0.132 176.333 176.094 0.178 0.000 1.038 8 V CA -0.697 61.577 62.300 -0.042 0.000 0.887 8 V CB 1.468 33.256 31.823 -0.057 0.000 0.991 8 V HN 0.820 nan 8.190 nan 0.000 0.434 9 A N 4.684 127.600 122.820 0.159 0.000 2.343 9 A HA 0.850 5.170 4.320 -0.000 0.000 0.316 9 A C -1.169 176.500 177.584 0.142 0.000 1.104 9 A CA -0.537 51.570 52.037 0.116 0.000 0.768 9 A CB 1.334 20.282 19.000 -0.087 0.000 1.213 9 A HN 0.863 nan 8.150 nan 0.000 0.456 10 L N 3.702 125.026 121.223 0.169 0.000 2.280 10 L HA 0.690 5.029 4.340 -0.000 0.000 0.287 10 L C -1.130 175.817 176.870 0.127 0.000 1.023 10 L CA -0.154 54.795 54.840 0.181 0.000 0.819 10 L CB 1.356 43.544 42.059 0.215 0.000 1.212 10 L HN 0.359 nan 8.230 nan 0.000 0.420 11 V N 4.030 124.023 119.914 0.132 0.000 2.378 11 V HA 0.472 4.592 4.120 -0.000 0.000 0.288 11 V C 0.356 176.551 176.094 0.168 0.000 1.016 11 V CA -0.372 61.994 62.300 0.110 0.000 0.840 11 V CB 1.563 33.440 31.823 0.089 0.000 0.994 11 V HN 0.884 nan 8.190 nan 0.000 0.431 12 T N 0.746 115.387 114.554 0.145 0.000 2.910 12 T HA 0.528 4.878 4.350 -0.000 0.000 0.293 12 T C 1.048 175.930 174.700 0.304 0.000 1.015 12 T CA 0.319 62.555 62.100 0.226 0.000 1.094 12 T CB 1.342 70.192 68.868 -0.031 0.000 0.968 12 T HN 1.901 nan 8.240 nan 0.000 0.521 13 G N 1.015 110.131 108.800 0.526 0.000 2.338 13 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.296 13 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.296 13 G C 0.741 175.752 174.900 0.186 0.000 1.040 13 G CA 0.035 45.311 45.100 0.294 0.000 1.004 13 G HN 1.499 nan 8.290 nan 0.000 0.509 14 A N -0.820 122.107 122.820 0.179 0.000 2.218 14 A HA 0.637 4.957 4.320 -0.000 0.000 0.209 14 A C 2.542 180.177 177.584 0.084 0.000 1.168 14 A CA 1.446 53.557 52.037 0.123 0.000 0.804 14 A CB -0.241 18.837 19.000 0.131 0.000 0.834 14 A HN 1.796 nan 8.150 nan 0.000 0.482 15 A N 0.584 123.453 122.820 0.082 0.000 1.908 15 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 15 A C 1.306 178.904 177.584 0.024 0.000 1.181 15 A CA 1.622 53.679 52.037 0.034 0.000 0.627 15 A CB -0.160 18.852 19.000 0.019 0.000 0.818 15 A HN 0.637 nan 8.150 nan 0.000 0.445 16 K N -3.685 116.740 120.400 0.042 0.000 2.466 16 K HA 0.646 4.966 4.320 -0.000 0.000 0.277 16 K C 0.038 176.662 176.600 0.041 0.000 1.039 16 K CA -0.839 55.468 56.287 0.033 0.000 0.904 16 K CB 1.402 33.918 32.500 0.027 0.000 1.506 16 K HN 0.116 nan 8.250 nan 0.000 0.441 17 R N -0.726 119.794 120.500 0.033 0.000 3.853 17 R HA -0.287 4.053 4.340 -0.000 0.000 0.440 17 R C 1.701 178.021 176.300 0.034 0.000 0.241 17 R CA 1.692 57.812 56.100 0.034 0.000 1.395 17 R CB -1.886 28.437 30.300 0.038 0.000 0.984 17 R HN 0.618 nan 8.270 nan 0.000 0.570 18 L N -0.083 121.160 121.223 0.034 0.000 2.012 18 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 18 L C 2.585 179.477 176.870 0.037 0.000 1.073 18 L CA 1.976 56.835 54.840 0.031 0.000 0.748 18 L CB -1.004 41.070 42.059 0.026 0.000 0.891 18 L HN 0.869 nan 8.230 nan 0.000 0.431 19 G N 0.022 108.851 108.800 0.049 0.000 2.476 19 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.218 19 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.218 19 G C 1.722 176.653 174.900 0.052 0.000 1.164 19 G CA 1.106 46.242 45.100 0.059 0.000 0.768 19 G HN 0.312 nan 8.290 nan 0.000 0.560 20 R N 0.156 120.683 120.500 0.045 0.000 2.080 20 R HA -0.073 4.267 4.340 -0.000 0.000 0.236 20 R C 2.704 179.021 176.300 0.028 0.000 1.137 20 R CA 1.963 58.083 56.100 0.033 0.000 0.943 20 R CB -0.706 29.608 30.300 0.023 0.000 0.846 20 R HN 0.304 nan 8.270 nan 0.000 0.431 21 S N -0.071 115.645 115.700 0.027 0.000 2.370 21 S HA -0.113 4.357 4.470 -0.000 0.000 0.226 21 S C 1.884 176.500 174.600 0.026 0.000 1.033 21 S CA 1.506 59.721 58.200 0.025 0.000 1.011 21 S CB -0.229 62.986 63.200 0.025 0.000 0.852 21 S HN 0.392 nan 8.310 nan 0.000 0.457 22 I N 1.274 121.859 120.570 0.024 0.000 2.202 22 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 22 I C 2.745 178.867 176.117 0.010 0.000 1.091 22 I CA 1.112 62.419 61.300 0.012 0.000 1.368 22 I CB -0.517 37.489 38.000 0.009 0.000 1.058 22 I HN 0.345 nan 8.210 nan 0.000 0.410 23 A N 0.391 123.227 122.820 0.028 0.000 1.902 23 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 23 A C 2.199 179.820 177.584 0.062 0.000 1.181 23 A CA 1.819 53.881 52.037 0.043 0.000 0.623 23 A CB -0.592 18.441 19.000 0.055 0.000 0.818 23 A HN 0.445 nan 8.150 nan 0.000 0.443 24 E N -0.820 119.408 120.200 0.046 0.000 2.047 24 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 24 E C 2.184 178.841 176.600 0.096 0.000 0.987 24 E CA 0.806 57.240 56.400 0.057 0.000 0.799 24 E CB -0.381 29.336 29.700 0.028 0.000 0.752 24 E HN 0.601 nan 8.360 nan 0.000 0.449 25 G N 0.983 109.820 108.800 0.061 0.000 2.418 25 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 25 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 25 G C 1.557 176.493 174.900 0.060 0.000 1.158 25 G CA 0.470 45.605 45.100 0.057 0.000 0.771 25 G HN 0.082 nan 8.290 nan 0.000 0.545 26 L N -0.627 120.608 121.223 0.020 0.000 2.093 26 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 26 L C 2.655 179.613 176.870 0.147 0.000 1.085 26 L CA 1.082 55.897 54.840 -0.042 0.000 0.755 26 L CB -0.473 41.424 42.059 -0.269 0.000 0.904 26 L HN 0.295 nan 8.230 nan 0.000 0.435 27 H N 0.412 119.516 119.070 0.057 0.000 2.353 27 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 27 H C 2.087 177.455 175.328 0.066 0.000 1.090 27 H CA 1.604 57.693 56.048 0.068 0.000 1.327 27 H CB 0.356 30.143 29.762 0.042 0.000 1.383 27 H HN 0.329 nan 8.280 nan 0.000 0.508 28 A N 0.967 123.887 122.820 0.167 0.000 2.070 28 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 28 A C 2.055 179.667 177.584 0.046 0.000 1.159 28 A CA 1.273 53.370 52.037 0.099 0.000 0.656 28 A CB -0.120 18.941 19.000 0.100 0.000 0.800 28 A HN 0.393 nan 8.150 nan 0.000 0.453 29 E N -1.329 118.921 120.200 0.084 0.000 2.489 29 E HA 0.181 4.530 4.350 -0.000 0.000 0.193 29 E C 1.172 177.782 176.600 0.017 0.000 1.057 29 E CA 0.694 57.150 56.400 0.094 0.000 0.866 29 E CB 0.009 29.828 29.700 0.199 0.000 0.916 29 E HN 0.786 nan 8.360 nan 0.000 0.500 30 G N 0.672 109.437 108.800 -0.058 0.000 2.163 30 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.213 30 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.213 30 G C -0.191 174.555 174.900 -0.256 0.000 0.991 30 G CA -0.358 44.626 45.100 -0.192 0.000 0.653 30 G HN 0.185 nan 8.290 nan 0.000 0.518 31 Y N 1.189 121.356 120.300 -0.222 0.000 2.304 31 Y HA 0.588 5.138 4.550 -0.000 0.000 0.327 31 Y C 0.958 176.685 175.900 -0.288 0.000 1.209 31 Y CA 0.319 58.288 58.100 -0.218 0.000 1.299 31 Y CB 1.299 39.683 38.460 -0.125 0.000 1.249 31 Y HN 0.430 nan 8.280 nan 0.000 0.519 32 A N 2.545 125.202 122.820 -0.272 0.000 2.327 32 A HA 0.660 4.980 4.320 -0.000 0.000 0.283 32 A C -1.044 176.344 177.584 -0.326 0.000 1.127 32 A CA -0.523 51.202 52.037 -0.521 0.000 0.810 32 A CB 0.359 18.539 19.000 -1.366 0.000 1.066 32 A HN 0.521 nan 8.150 nan 0.000 0.492 33 V N 1.623 121.493 119.914 -0.073 0.000 2.531 33 V HA 0.290 4.410 4.120 -0.000 0.000 0.301 33 V C -0.308 175.985 176.094 0.331 0.000 1.034 33 V CA -0.694 61.687 62.300 0.136 0.000 0.865 33 V CB 1.338 33.259 31.823 0.164 0.000 0.995 33 V HN 1.028 nan 8.190 nan 0.000 0.424 34 C N 7.588 127.101 119.300 0.356 0.000 2.256 34 C HA 0.590 5.050 4.460 -0.000 0.000 0.333 34 C C 0.155 175.289 174.990 0.240 0.000 1.183 34 C CA -0.627 58.600 59.018 0.348 0.000 1.692 34 C CB -1.421 26.526 27.740 0.345 0.000 2.274 34 C HN 0.787 nan 8.230 nan 0.000 0.509 35 L N 8.078 129.428 121.223 0.212 0.000 2.268 35 L HA 0.352 4.692 4.340 -0.000 0.000 0.289 35 L C 0.917 177.926 176.870 0.231 0.000 1.064 35 L CA -0.034 54.923 54.840 0.195 0.000 0.824 35 L CB -0.101 42.046 42.059 0.148 0.000 1.202 35 L HN 0.715 nan 8.230 nan 0.000 0.433 36 H N 4.745 123.910 119.070 0.159 0.000 2.562 36 H HA 0.357 4.913 4.556 -0.000 0.000 0.352 36 H C -1.358 174.094 175.328 0.206 0.000 1.125 36 H CA -0.257 55.866 56.048 0.125 0.000 1.379 36 H CB 1.359 31.164 29.762 0.073 0.000 1.464 36 H HN 0.583 nan 8.280 nan 0.000 0.563 37 Y N 1.533 121.236 120.300 -0.995 0.000 2.609 37 Y HA 0.245 4.795 4.550 -0.000 0.000 0.336 37 Y C -0.018 175.568 175.900 -0.524 0.000 1.129 37 Y CA -0.920 56.819 58.100 -0.600 0.000 1.040 37 Y CB 0.944 39.281 38.460 -0.205 0.000 1.310 37 Y HN 0.727 nan 8.280 nan 0.000 0.460 38 H N 1.026 119.996 119.070 -0.166 0.000 2.317 38 H HA 0.427 4.983 4.556 -0.000 0.000 0.291 38 H C 0.789 176.183 175.328 0.110 0.000 0.999 38 H CA 0.155 56.172 56.048 -0.052 0.000 1.336 38 H CB 0.684 30.501 29.762 0.091 0.000 1.485 38 H HN 0.763 nan 8.280 nan 0.000 0.597 39 R N 0.255 120.743 120.500 -0.019 0.000 2.335 39 R HA 0.208 4.548 4.340 -0.000 0.000 0.210 39 R C 0.267 176.589 176.300 0.037 0.000 0.892 39 R CA 0.097 56.146 56.100 -0.085 0.000 1.048 39 R CB 0.867 31.062 30.300 -0.176 0.000 1.067 39 R HN 0.017 nan 8.270 nan 0.000 0.524 40 S N 1.470 117.224 115.700 0.090 0.000 3.548 40 S HA 0.227 4.697 4.470 -0.000 0.000 0.195 40 S C 0.987 175.436 174.600 -0.253 0.000 1.432 40 S CA -0.263 57.918 58.200 -0.031 0.000 1.087 40 S CB 0.975 64.172 63.200 -0.006 0.000 1.337 40 S HN 0.310 nan 8.310 nan 0.000 0.505 41 A N 2.285 124.921 122.820 -0.307 0.000 1.883 41 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 41 A C 2.340 179.674 177.584 -0.417 0.000 1.186 41 A CA 1.739 53.398 52.037 -0.630 0.000 0.624 41 A CB -0.985 17.873 19.000 -0.236 0.000 0.822 41 A HN 0.695 nan 8.150 nan 0.000 0.444 42 A N -0.332 122.357 122.820 -0.219 0.000 1.883 42 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 42 A C 1.902 179.399 177.584 -0.144 0.000 1.186 42 A CA 2.046 53.995 52.037 -0.148 0.000 0.624 42 A CB -0.538 18.407 19.000 -0.091 0.000 0.822 42 A HN 0.523 nan 8.150 nan 0.000 0.444 43 E N -0.025 120.092 120.200 -0.139 0.000 2.106 43 E HA 0.042 4.392 4.350 -0.000 0.000 0.192 43 E C 2.230 178.755 176.600 -0.125 0.000 0.984 43 E CA 1.193 57.531 56.400 -0.103 0.000 0.806 43 E CB -0.431 29.228 29.700 -0.067 0.000 0.750 43 E HN 0.580 nan 8.360 nan 0.000 0.458 44 A N 1.414 124.105 122.820 -0.216 0.000 1.858 44 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 44 A C 1.872 179.356 177.584 -0.166 0.000 1.190 44 A CA 1.672 53.581 52.037 -0.215 0.000 0.617 44 A CB -0.581 18.135 19.000 -0.474 0.000 0.827 44 A HN 0.156 nan 8.150 nan 0.000 0.443 45 N N 0.500 119.071 118.700 -0.215 0.000 2.166 45 N HA -0.118 4.621 4.740 -0.000 0.000 0.186 45 N C 1.849 177.311 175.510 -0.080 0.000 1.019 45 N CA 1.532 54.506 53.050 -0.127 0.000 0.856 45 N CB -0.572 37.839 38.487 -0.128 0.000 0.993 45 N HN 0.492 nan 8.380 nan 0.000 0.426 46 A N 1.046 123.817 122.820 -0.082 0.000 1.898 46 A HA -0.076 4.243 4.320 -0.000 0.000 0.216 46 A C 2.229 179.784 177.584 -0.049 0.000 1.181 46 A CA 0.888 52.891 52.037 -0.057 0.000 0.620 46 A CB -0.648 18.320 19.000 -0.053 0.000 0.819 46 A HN 0.231 nan 8.150 nan 0.000 0.442 47 L N -0.287 120.904 121.223 -0.053 0.000 2.046 47 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 47 L C 2.531 179.372 176.870 -0.048 0.000 1.077 47 L CA 2.551 57.363 54.840 -0.047 0.000 0.747 47 L CB -0.847 41.191 42.059 -0.035 0.000 0.896 47 L HN 0.322 nan 8.230 nan 0.000 0.432 48 S N -0.790 114.892 115.700 -0.031 0.000 2.356 48 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 48 S C 2.167 176.761 174.600 -0.010 0.000 1.032 48 S CA 1.272 59.468 58.200 -0.007 0.000 1.005 48 S CB -0.498 62.706 63.200 0.006 0.000 0.867 48 S HN 0.684 nan 8.310 nan 0.000 0.449 49 A N 0.443 123.252 122.820 -0.018 0.000 1.883 49 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 49 A C 2.383 179.957 177.584 -0.017 0.000 1.186 49 A CA 2.395 54.425 52.037 -0.011 0.000 0.624 49 A CB -1.622 17.368 19.000 -0.017 0.000 0.822 49 A HN 0.575 nan 8.150 nan 0.000 0.444 50 T N 0.533 115.065 114.554 -0.037 0.000 2.674 50 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 50 T C 1.832 176.487 174.700 -0.076 0.000 1.039 50 T CA 1.597 63.669 62.100 -0.048 0.000 1.150 50 T CB -0.425 68.408 68.868 -0.058 0.000 0.864 50 T HN 0.385 nan 8.240 nan 0.000 0.427 51 L N 1.069 122.205 121.223 -0.144 0.000 2.046 51 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 51 L C 2.589 179.434 176.870 -0.042 0.000 1.077 51 L CA 1.039 55.695 54.840 -0.306 0.000 0.747 51 L CB -0.652 41.101 42.059 -0.511 0.000 0.896 51 L HN 0.234 nan 8.230 nan 0.000 0.432 52 N N 0.329 119.047 118.700 0.029 0.000 2.309 52 N HA -0.121 4.619 4.740 -0.000 0.000 0.182 52 N C 1.842 177.398 175.510 0.078 0.000 1.018 52 N CA 1.397 54.504 53.050 0.096 0.000 0.876 52 N CB -0.049 38.494 38.487 0.093 0.000 0.972 52 N HN 0.321 nan 8.380 nan 0.000 0.434 53 A N 1.597 124.443 122.820 0.043 0.000 1.929 53 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 53 A C 2.235 179.851 177.584 0.054 0.000 1.176 53 A CA 0.773 52.834 52.037 0.040 0.000 0.628 53 A CB -0.200 18.813 19.000 0.020 0.000 0.816 53 A HN 0.199 nan 8.150 nan 0.000 0.444 54 R N -1.381 119.157 120.500 0.065 0.000 2.092 54 R HA 0.043 4.383 4.340 -0.000 0.000 0.231 54 R C 0.629 177.003 176.300 0.123 0.000 1.119 54 R CA 1.039 57.198 56.100 0.098 0.000 0.970 54 R CB -0.025 30.361 30.300 0.143 0.000 0.864 54 R HN 0.328 nan 8.270 nan 0.000 0.440 55 R N 0.459 121.055 120.500 0.160 0.000 2.549 55 R HA 0.258 4.598 4.340 -0.000 0.000 0.291 55 R C -2.836 173.553 176.300 0.148 0.000 1.164 55 R CA -1.885 54.296 56.100 0.135 0.000 0.973 55 R CB 2.059 32.433 30.300 0.124 0.000 1.210 55 R HN -0.137 nan 8.270 nan 0.000 0.422 56 P HA -0.001 nan 4.420 nan 0.000 0.266 56 P C -0.540 176.868 177.300 0.180 0.000 1.195 56 P CA 0.344 63.521 63.100 0.127 0.000 0.768 56 P CB 0.492 32.248 31.700 0.094 0.000 0.838 57 N N 1.302 120.141 118.700 0.231 0.000 2.735 57 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 57 N C 0.182 176.008 175.510 0.526 0.000 1.083 57 N CA 1.215 54.493 53.050 0.380 0.000 0.703 57 N CB -1.531 37.170 38.487 0.357 0.000 1.005 57 N HN 0.338 nan 8.380 nan 0.000 0.550 58 S N -2.315 113.617 115.700 0.387 0.000 2.539 58 S HA 0.682 5.152 4.470 -0.000 0.000 0.221 58 S C 0.339 175.165 174.600 0.377 0.000 0.987 58 S CA 0.254 58.627 58.200 0.290 0.000 0.929 58 S CB 0.742 64.097 63.200 0.258 0.000 0.832 58 S HN 0.795 nan 8.310 nan 0.000 0.492 59 A N 1.284 124.398 122.820 0.491 0.000 2.547 59 A HA 0.780 5.100 4.320 -0.000 0.000 0.297 59 A C -0.851 176.913 177.584 0.301 0.000 1.056 59 A CA -0.982 51.302 52.037 0.411 0.000 0.688 59 A CB 1.005 20.122 19.000 0.196 0.000 1.282 59 A HN 0.905 nan 8.150 nan 0.000 0.400 60 I N -1.355 119.356 120.570 0.235 0.000 3.191 60 I HA 0.944 5.114 4.170 -0.000 0.000 0.313 60 I C -0.418 175.739 176.117 0.066 0.000 1.193 60 I CA -0.787 60.506 61.300 -0.011 0.000 0.968 60 I CB 2.521 40.305 38.000 -0.361 0.000 1.262 60 I HN 0.698 nan 8.210 nan 0.000 0.456 61 T N 0.616 115.200 114.554 0.051 0.000 2.861 61 T HA 0.817 5.167 4.350 -0.000 0.000 0.287 61 T C -0.743 174.047 174.700 0.151 0.000 1.003 61 T CA -0.661 61.535 62.100 0.159 0.000 0.977 61 T CB 1.702 70.697 68.868 0.212 0.000 0.996 61 T HN 0.603 nan 8.240 nan 0.000 0.448 62 V N 2.292 122.286 119.914 0.133 0.000 2.789 62 V HA 0.595 4.715 4.120 -0.000 0.000 0.311 62 V C -0.486 175.435 176.094 -0.288 0.000 1.073 62 V CA -0.953 61.349 62.300 0.004 0.000 0.921 62 V CB 1.843 33.692 31.823 0.043 0.000 1.009 62 V HN 0.983 nan 8.190 nan 0.000 0.426 63 Q N 2.212 121.763 119.800 -0.415 0.000 2.256 63 Q HA 0.814 5.154 4.340 -0.000 0.000 0.257 63 Q C -0.812 175.062 176.000 -0.211 0.000 0.936 63 Q CA -0.379 54.985 55.803 -0.733 0.000 0.903 63 Q CB 1.961 30.360 28.738 -0.566 0.000 1.263 63 Q HN 1.108 nan 8.270 nan 0.000 0.440 64 A N 3.420 126.197 122.820 -0.072 0.000 2.547 64 A HA 0.246 4.566 4.320 -0.000 0.000 0.298 64 A C -1.581 176.097 177.584 0.156 0.000 1.062 64 A CA -0.762 51.344 52.037 0.115 0.000 0.748 64 A CB 1.171 20.254 19.000 0.138 0.000 1.288 64 A HN 0.677 nan 8.150 nan 0.000 0.396 65 D N 2.410 122.810 120.400 -0.001 0.000 2.325 65 D HA 0.361 5.001 4.640 -0.000 0.000 0.251 65 D C 0.478 176.687 176.300 -0.153 0.000 1.196 65 D CA -0.063 53.728 54.000 -0.348 0.000 0.866 65 D CB 0.682 41.379 40.800 -0.172 0.000 1.101 65 D HN 0.421 nan 8.370 nan 0.000 0.476 66 L N 2.579 123.710 121.223 -0.154 0.000 2.629 66 L HA 0.100 4.440 4.340 -0.000 0.000 0.230 66 L C 1.188 178.064 176.870 0.010 0.000 1.151 66 L CA -0.225 54.589 54.840 -0.043 0.000 0.924 66 L CB -0.136 41.891 42.059 -0.052 0.000 1.137 66 L HN 0.256 nan 8.230 nan 0.000 0.457 67 S N 0.656 116.347 115.700 -0.015 0.000 2.564 67 S HA 0.000 4.470 4.470 -0.000 0.000 0.278 67 S C 0.737 175.389 174.600 0.086 0.000 1.333 67 S CA -0.476 57.757 58.200 0.054 0.000 1.048 67 S CB 0.506 63.737 63.200 0.052 0.000 0.900 67 S HN 0.313 nan 8.310 nan 0.000 0.505 68 N N 3.218 121.991 118.700 0.123 0.000 3.059 68 N HA 0.125 4.865 4.740 -0.000 0.000 0.321 68 N C -0.548 175.023 175.510 0.101 0.000 1.224 68 N CA -0.028 53.102 53.050 0.135 0.000 1.197 68 N CB -0.878 37.699 38.487 0.149 0.000 1.453 68 N HN 0.504 nan 8.380 nan 0.000 0.544 69 V N -1.912 118.050 119.914 0.081 0.000 3.007 69 V HA 0.879 4.999 4.120 -0.000 0.000 0.311 69 V C -0.040 176.083 176.094 0.049 0.000 1.120 69 V CA -1.563 60.775 62.300 0.063 0.000 0.980 69 V CB 1.204 33.065 31.823 0.063 0.000 1.033 69 V HN 0.203 nan 8.190 nan 0.000 0.429 70 A N 2.295 125.139 122.820 0.040 0.000 2.401 70 A HA 0.755 5.075 4.320 -0.000 0.000 0.259 70 A C 0.597 178.198 177.584 0.030 0.000 1.103 70 A CA 0.359 52.413 52.037 0.029 0.000 0.789 70 A CB 0.064 19.078 19.000 0.023 0.000 1.035 70 A HN 1.558 nan 8.150 nan 0.000 0.491 71 T N -0.345 114.223 114.554 0.024 0.000 2.922 71 T HA 0.750 5.100 4.350 -0.000 0.000 0.281 71 T C 0.225 174.937 174.700 0.021 0.000 1.005 71 T CA -0.146 61.971 62.100 0.029 0.000 0.982 71 T CB 1.340 70.227 68.868 0.031 0.000 1.158 71 T HN 1.348 nan 8.240 nan 0.000 0.566 72 A N 1.858 124.692 122.820 0.023 0.000 2.327 72 A HA 0.685 5.005 4.320 -0.000 0.000 0.283 72 A C -1.651 175.940 177.584 0.013 0.000 1.127 72 A CA -1.304 50.744 52.037 0.018 0.000 0.810 72 A CB -0.792 18.220 19.000 0.020 0.000 1.066 72 A HN 0.821 nan 8.150 nan 0.000 0.492 82 P HA 0.413 nan 4.420 nan 0.000 0.269 82 P C -0.531 176.771 177.300 0.003 0.000 1.215 82 P CA -0.271 62.833 63.100 0.007 0.000 0.780 82 P CB 0.533 32.239 31.700 0.011 0.000 0.898 83 V N 1.991 121.906 119.914 0.001 0.000 2.432 83 V HA 0.283 4.403 4.120 -0.000 0.000 0.275 83 V C 0.925 177.015 176.094 -0.007 0.000 1.043 83 V CA -0.404 61.891 62.300 -0.009 0.000 0.925 83 V CB 0.815 32.629 31.823 -0.014 0.000 0.985 83 V HN 0.785 nan 8.190 nan 0.000 0.466 84 T N 2.300 116.844 114.554 -0.016 0.000 2.874 84 T HA 0.347 4.697 4.350 -0.000 0.000 0.281 84 T C 0.978 175.659 174.700 -0.032 0.000 0.994 84 T CA -0.500 61.592 62.100 -0.014 0.000 1.015 84 T CB 1.230 70.091 68.868 -0.012 0.000 1.028 84 T HN 0.360 nan 8.240 nan 0.000 0.523 85 L N 1.256 122.472 121.223 -0.012 0.000 2.042 85 L HA 0.051 4.391 4.340 -0.000 0.000 0.210 85 L C 2.080 178.912 176.870 -0.062 0.000 1.076 85 L CA 1.815 56.661 54.840 0.010 0.000 0.749 85 L CB -1.492 40.638 42.059 0.117 0.000 0.893 85 L HN 0.811 nan 8.230 nan 0.000 0.432 86 F N 0.290 119.958 119.950 -0.470 0.000 2.065 86 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 86 F C 2.345 177.990 175.800 -0.258 0.000 1.112 86 F CA 2.319 59.918 58.000 -0.668 0.000 1.212 86 F CB -1.140 37.267 39.000 -0.988 0.000 0.975 86 F HN 0.116 nan 8.300 nan 0.000 0.476 87 T N 1.174 115.498 114.554 -0.383 0.000 2.684 87 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 87 T C 2.108 176.654 174.700 -0.256 0.000 1.036 87 T CA 1.806 63.681 62.100 -0.376 0.000 1.148 87 T CB -0.276 68.484 68.868 -0.181 0.000 0.863 87 T HN 0.272 nan 8.240 nan 0.000 0.436 88 R N 0.050 120.462 120.500 -0.147 0.000 2.105 88 R HA -0.074 4.266 4.340 -0.000 0.000 0.239 88 R C 2.767 179.019 176.300 -0.080 0.000 1.135 88 R CA 1.360 57.410 56.100 -0.083 0.000 0.967 88 R CB -0.830 29.449 30.300 -0.035 0.000 0.861 88 R HN 0.402 nan 8.270 nan 0.000 0.442 89 C N -0.010 119.238 119.300 -0.088 0.000 2.453 89 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 89 C C 2.971 177.917 174.990 -0.073 0.000 1.262 89 C CA 0.764 59.766 59.018 -0.027 0.000 1.718 89 C CB -0.922 26.884 27.740 0.111 0.000 2.031 89 C HN 0.593 nan 8.230 nan 0.000 0.480 90 A N 0.463 123.134 122.820 -0.249 0.000 1.940 90 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 90 A C 1.986 179.497 177.584 -0.121 0.000 1.176 90 A CA 1.756 53.647 52.037 -0.243 0.000 0.631 90 A CB -0.612 18.083 19.000 -0.508 0.000 0.814 90 A HN 0.727 nan 8.150 nan 0.000 0.446 91 E N -0.238 119.889 120.200 -0.122 0.000 2.153 91 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 91 E C 1.910 178.509 176.600 -0.001 0.000 0.988 91 E CA 0.915 57.281 56.400 -0.057 0.000 0.811 91 E CB -0.250 29.414 29.700 -0.060 0.000 0.746 91 E HN 0.635 nan 8.360 nan 0.000 0.466 92 L N 0.309 121.540 121.223 0.014 0.000 2.027 92 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 92 L C 2.487 179.421 176.870 0.108 0.000 1.074 92 L CA 0.896 55.773 54.840 0.061 0.000 0.745 92 L CB -0.490 41.603 42.059 0.056 0.000 0.898 92 L HN 0.077 nan 8.230 nan 0.000 0.433 93 V N 0.202 120.189 119.914 0.122 0.000 2.343 93 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 93 V C 2.778 179.017 176.094 0.242 0.000 1.051 93 V CA 1.741 64.163 62.300 0.204 0.000 1.036 93 V CB -0.838 31.109 31.823 0.207 0.000 0.654 93 V HN 0.473 nan 8.190 nan 0.000 0.451 94 A N 0.119 123.022 122.820 0.137 0.000 1.940 94 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 94 A C 2.431 180.103 177.584 0.147 0.000 1.176 94 A CA 2.088 54.202 52.037 0.127 0.000 0.631 94 A CB -0.816 18.197 19.000 0.020 0.000 0.814 94 A HN 0.600 nan 8.150 nan 0.000 0.446 95 A N -1.155 121.724 122.820 0.098 0.000 1.978 95 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 95 A C 2.252 179.882 177.584 0.076 0.000 1.170 95 A CA 1.789 53.862 52.037 0.060 0.000 0.636 95 A CB -1.182 17.837 19.000 0.031 0.000 0.810 95 A HN 0.621 nan 8.150 nan 0.000 0.448 96 C N -2.637 116.753 119.300 0.150 0.000 2.466 96 C HA 0.004 4.464 4.460 -0.000 0.000 0.278 96 C C 2.439 177.498 174.990 0.114 0.000 1.288 96 C CA 0.753 59.880 59.018 0.182 0.000 1.722 96 C CB -1.531 26.305 27.740 0.160 0.000 2.017 96 C HN 0.720 nan 8.230 nan 0.000 0.488 97 Y N 1.127 121.493 120.300 0.109 0.000 2.200 97 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 97 Y C 2.832 178.760 175.900 0.046 0.000 1.137 97 Y CA 1.961 60.105 58.100 0.073 0.000 1.163 97 Y CB -0.950 37.519 38.460 0.014 0.000 0.988 97 Y HN 0.232 nan 8.280 nan 0.000 0.518 98 T N -1.536 113.116 114.554 0.164 0.000 2.720 98 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 98 T C 1.531 176.236 174.700 0.010 0.000 1.037 98 T CA 2.119 64.261 62.100 0.070 0.000 1.144 98 T CB -0.410 68.485 68.868 0.045 0.000 0.864 98 T HN 0.447 nan 8.240 nan 0.000 0.444 99 H N -1.341 117.639 119.070 -0.150 0.000 2.384 99 H HA 0.063 4.619 4.556 -0.000 0.000 0.300 99 H C 1.259 176.385 175.328 -0.337 0.000 1.057 99 H CA 1.170 56.997 56.048 -0.368 0.000 1.370 99 H CB 0.193 29.511 29.762 -0.741 0.000 1.417 99 H HN 0.329 nan 8.280 nan 0.000 0.527 100 W N -0.699 120.630 121.300 0.048 0.000 2.714 100 W HA 0.390 5.050 4.660 -0.000 0.000 0.353 100 W C 0.983 177.470 176.519 -0.053 0.000 0.999 100 W CA 0.681 58.013 57.345 -0.022 0.000 1.629 100 W CB 0.176 29.651 29.460 0.026 0.000 1.106 100 W HN 0.458 nan 8.180 nan 0.000 0.545 101 G N 2.542 111.427 108.800 0.141 0.000 2.153 101 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 101 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 101 G C 0.233 175.120 174.900 -0.021 0.000 0.994 101 G CA 0.732 45.899 45.100 0.111 0.000 0.698 101 G HN 0.374 nan 8.290 nan 0.000 0.521 102 R N -2.672 117.637 120.500 -0.318 0.000 2.728 102 R HA 0.666 5.006 4.340 -0.000 0.000 0.274 102 R C -1.587 174.289 176.300 -0.706 0.000 1.032 102 R CA -0.503 55.226 56.100 -0.618 0.000 0.866 102 R CB 0.788 30.982 30.300 -0.177 0.000 1.263 102 R HN 0.665 nan 8.270 nan 0.000 0.475 103 C N 1.842 120.799 119.300 -0.573 0.000 2.892 103 C HA 0.357 4.817 4.460 -0.000 0.000 0.360 103 C C -0.076 174.947 174.990 0.055 0.000 1.054 103 C CA -0.431 58.471 59.018 -0.192 0.000 1.326 103 C CB 0.671 28.312 27.740 -0.165 0.000 1.806 103 C HN 0.939 nan 8.230 nan 0.000 0.490 104 D N 1.808 122.326 120.400 0.197 0.000 2.277 104 D HA 0.122 4.761 4.640 -0.000 0.000 0.209 104 D C 0.398 177.033 176.300 0.558 0.000 0.970 104 D CA 1.042 55.222 54.000 0.300 0.000 0.874 104 D CB 0.786 41.640 40.800 0.090 0.000 0.982 104 D HN 0.378 nan 8.370 nan 0.000 0.504 105 V N 1.512 121.704 119.914 0.463 0.000 2.789 105 V HA 0.375 4.495 4.120 -0.000 0.000 0.311 105 V C -1.002 175.239 176.094 0.245 0.000 1.073 105 V CA -0.919 61.550 62.300 0.281 0.000 0.921 105 V CB 2.879 34.729 31.823 0.045 0.000 1.009 105 V HN -0.045 nan 8.190 nan 0.000 0.426 106 L N 5.502 126.743 121.223 0.030 0.000 2.381 106 L HA 0.790 5.130 4.340 -0.000 0.000 0.274 106 L C -1.003 175.827 176.870 -0.066 0.000 0.988 106 L CA -0.172 54.660 54.840 -0.014 0.000 0.824 106 L CB 2.071 44.023 42.059 -0.179 0.000 1.263 106 L HN 0.412 nan 8.230 nan 0.000 0.410 107 V N 5.037 124.940 119.914 -0.019 0.000 2.326 107 V HA 0.437 4.557 4.120 -0.000 0.000 0.281 107 V C -0.200 175.891 176.094 -0.005 0.000 1.015 107 V CA -0.701 61.584 62.300 -0.024 0.000 0.823 107 V CB 1.178 32.991 31.823 -0.017 0.000 1.009 107 V HN 0.720 nan 8.190 nan 0.000 0.436 108 N N 3.924 122.612 118.700 -0.020 0.000 2.605 108 N HA 0.072 4.812 4.740 -0.000 0.000 0.258 108 N C 0.777 176.293 175.510 0.010 0.000 1.156 108 N CA 0.200 53.245 53.050 -0.007 0.000 1.008 108 N CB 0.684 39.161 38.487 -0.018 0.000 1.354 108 N HN 0.787 nan 8.380 nan 0.000 0.509 109 N N 1.297 120.017 118.700 0.033 0.000 2.510 109 N HA 0.059 4.799 4.740 -0.000 0.000 0.186 109 N C 0.230 175.785 175.510 0.075 0.000 1.051 109 N CA -0.181 52.899 53.050 0.050 0.000 0.877 109 N CB 0.248 38.769 38.487 0.057 0.000 1.183 109 N HN 0.365 nan 8.380 nan 0.000 0.443 110 A N 0.368 123.247 122.820 0.099 0.000 2.587 110 A HA 0.370 4.690 4.320 -0.000 0.000 0.235 110 A C 0.087 177.740 177.584 0.115 0.000 1.044 110 A CA 0.648 52.767 52.037 0.138 0.000 0.754 110 A CB -0.227 18.871 19.000 0.163 0.000 0.968 110 A HN 0.368 nan 8.150 nan 0.000 0.509 111 S N 1.362 117.148 115.700 0.143 0.000 2.563 111 S HA 0.548 5.018 4.470 -0.000 0.000 0.279 111 S C -0.470 174.250 174.600 0.199 0.000 1.155 111 S CA -0.047 58.245 58.200 0.154 0.000 0.928 111 S CB 0.713 64.003 63.200 0.150 0.000 1.107 111 S HN 1.801 nan 8.310 nan 0.000 0.462 112 S N 3.179 118.998 115.700 0.199 0.000 2.616 112 S HA 0.853 5.323 4.470 -0.000 0.000 0.277 112 S C -0.782 173.946 174.600 0.213 0.000 1.234 112 S CA -0.635 57.697 58.200 0.219 0.000 1.028 112 S CB 1.067 64.400 63.200 0.221 0.000 0.988 112 S HN 1.200 nan 8.310 nan 0.000 0.522 113 F N 2.802 122.722 119.950 -0.049 0.000 2.991 113 F HA 0.551 5.078 4.527 0.000 0.000 0.355 113 F C -1.854 173.946 175.800 0.000 0.000 1.262 113 F CA -0.694 57.203 58.000 -0.172 0.000 1.127 113 F CB 0.627 39.496 39.000 -0.217 0.000 1.447 113 F HN 0.820 nan 8.300 nan 0.000 0.584 114 Y N 3.159 123.267 120.300 -0.320 0.000 2.713 114 Y HA 0.812 5.362 4.550 -0.000 0.000 0.335 114 Y C -3.254 172.222 175.900 -0.707 0.000 1.222 114 Y CA -3.291 54.556 58.100 -0.421 0.000 1.061 114 Y CB 0.302 38.646 38.460 -0.192 0.000 1.314 114 Y HN 0.232 nan 8.280 nan 0.000 0.453 115 P HA 0.263 nan 4.420 nan 0.000 0.271 115 P C -0.413 176.697 177.300 -0.316 0.000 1.218 115 P CA -0.096 62.480 63.100 -0.872 0.000 0.780 115 P CB 0.737 32.066 31.700 -0.618 0.000 0.901 116 T N -1.056 113.333 114.554 -0.276 0.000 3.428 116 T HA 0.387 4.737 4.350 -0.000 0.000 0.301 116 T C -2.823 171.826 174.700 -0.085 0.000 1.323 116 T CA -2.091 59.949 62.100 -0.100 0.000 1.647 116 T CB -0.295 68.547 68.868 -0.044 0.000 0.871 116 T HN 0.082 nan 8.240 nan 0.000 0.627 117 P HA 0.266 nan 4.420 nan 0.000 0.268 117 P C 0.837 178.124 177.300 -0.021 0.000 1.205 117 P CA -0.578 62.489 63.100 -0.054 0.000 0.771 117 P CB 0.965 32.634 31.700 -0.052 0.000 0.858 118 L N 0.947 122.167 121.223 -0.005 0.000 2.209 118 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 118 L C 1.157 178.029 176.870 0.003 0.000 1.094 118 L CA 0.746 55.589 54.840 0.005 0.000 0.790 118 L CB -0.182 41.884 42.059 0.012 0.000 0.932 118 L HN 0.333 nan 8.230 nan 0.000 0.447 132 D N -0.052 120.350 120.400 0.003 0.000 1.943 132 D HA -0.038 4.602 4.640 -0.000 0.000 0.555 132 D C 2.207 178.513 176.300 0.010 0.000 0.861 132 D CA 0.538 54.540 54.000 0.003 0.000 1.048 132 D CB 0.201 41.002 40.800 0.002 0.000 1.518 132 D HN 0.336 nan 8.370 nan 0.000 0.494 133 R N 1.115 121.622 120.500 0.012 0.000 2.119 133 R HA 0.112 4.452 4.340 -0.000 0.000 0.222 133 R C 1.572 177.885 176.300 0.022 0.000 1.088 133 R CA 0.987 57.097 56.100 0.017 0.000 0.984 133 R CB -0.254 30.055 30.300 0.015 0.000 0.884 133 R HN -0.073 nan 8.270 nan 0.000 0.447 134 E N 1.410 121.622 120.200 0.019 0.000 2.150 134 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 134 E C 2.038 178.654 176.600 0.028 0.000 0.985 134 E CA 1.401 57.815 56.400 0.024 0.000 0.814 134 E CB -0.068 29.643 29.700 0.018 0.000 0.752 134 E HN 0.498 nan 8.360 nan 0.000 0.466 135 A N 0.319 123.150 122.820 0.019 0.000 1.855 135 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 135 A C 2.129 179.740 177.584 0.044 0.000 1.191 135 A CA 1.596 53.644 52.037 0.018 0.000 0.613 135 A CB -0.421 18.579 19.000 0.000 0.000 0.829 135 A HN 0.231 nan 8.150 nan 0.000 0.442 136 M N -0.964 118.661 119.600 0.043 0.000 2.200 136 M HA -0.027 4.453 4.480 -0.000 0.000 0.265 136 M C 1.770 178.115 176.300 0.074 0.000 1.066 136 M CA 1.715 57.051 55.300 0.059 0.000 1.127 136 M CB -0.220 32.408 32.600 0.046 0.000 1.379 136 M HN 0.415 nan 8.290 nan 0.000 0.420 137 E N -0.764 119.473 120.200 0.061 0.000 2.106 137 E HA -0.128 4.221 4.350 -0.000 0.000 0.192 137 E C 1.891 178.542 176.600 0.085 0.000 0.984 137 E CA 1.937 58.376 56.400 0.065 0.000 0.806 137 E CB -0.223 29.506 29.700 0.048 0.000 0.750 137 E HN 0.686 nan 8.360 nan 0.000 0.458 138 T N -2.249 112.357 114.554 0.087 0.000 2.978 138 T HA 0.134 4.484 4.350 -0.000 0.000 0.262 138 T C 2.006 176.802 174.700 0.159 0.000 1.063 138 T CA 0.747 62.912 62.100 0.108 0.000 1.140 138 T CB -0.198 68.722 68.868 0.086 0.000 0.886 138 T HN 0.134 nan 8.240 nan 0.000 0.470 139 A N 1.917 124.843 122.820 0.177 0.000 1.902 139 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 139 A C 2.593 180.297 177.584 0.200 0.000 1.181 139 A CA 2.072 54.268 52.037 0.266 0.000 0.623 139 A CB -1.517 17.649 19.000 0.276 0.000 0.818 139 A HN 0.507 nan 8.150 nan 0.000 0.443 140 T N 0.276 114.940 114.554 0.183 0.000 2.674 140 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 140 T C 2.241 177.102 174.700 0.269 0.000 1.039 140 T CA 1.769 64.015 62.100 0.242 0.000 1.150 140 T CB -0.469 68.513 68.868 0.191 0.000 0.864 140 T HN 0.592 nan 8.240 nan 0.000 0.427 141 A N 1.317 124.250 122.820 0.189 0.000 1.898 141 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 141 A C 2.105 179.794 177.584 0.176 0.000 1.181 141 A CA 2.032 54.172 52.037 0.171 0.000 0.620 141 A CB -0.750 18.325 19.000 0.124 0.000 0.819 141 A HN 0.519 nan 8.150 nan 0.000 0.442 142 D N -0.118 120.385 120.400 0.173 0.000 2.077 142 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 142 D C 1.873 178.252 176.300 0.132 0.000 0.986 142 D CA 1.376 55.477 54.000 0.169 0.000 0.829 142 D CB -0.266 40.679 40.800 0.242 0.000 0.983 142 D HN 0.363 nan 8.370 nan 0.000 0.453 143 L N -0.785 120.485 121.223 0.078 0.000 2.017 143 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 143 L C 2.388 179.213 176.870 -0.074 0.000 1.073 143 L CA 0.837 55.640 54.840 -0.062 0.000 0.745 143 L CB -0.439 41.497 42.059 -0.205 0.000 0.894 143 L HN 0.074 nan 8.230 nan 0.000 0.432 144 F N 0.012 119.978 119.950 0.027 0.000 2.259 144 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 144 F C 2.364 178.178 175.800 0.024 0.000 1.088 144 F CA 1.152 59.158 58.000 0.011 0.000 1.358 144 F CB -0.908 38.095 39.000 0.005 0.000 1.040 144 F HN -0.021 nan 8.300 nan 0.000 0.505 145 G N -0.547 108.390 108.800 0.228 0.000 2.414 145 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.215 145 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.215 145 G C 1.836 176.810 174.900 0.124 0.000 1.188 145 G CA 1.150 46.353 45.100 0.172 0.000 0.783 145 G HN 0.422 nan 8.290 nan 0.000 0.537 146 S N 1.066 116.824 115.700 0.096 0.000 2.356 146 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 146 S C 1.989 176.625 174.600 0.059 0.000 1.032 146 S CA 1.422 59.666 58.200 0.074 0.000 1.005 146 S CB -0.440 62.815 63.200 0.092 0.000 0.867 146 S HN 0.366 nan 8.310 nan 0.000 0.449 147 N N 1.490 120.214 118.700 0.040 0.000 2.446 147 N HA 0.280 5.020 4.740 -0.000 0.000 0.179 147 N C 1.267 176.779 175.510 0.003 0.000 1.054 147 N CA 1.056 54.103 53.050 -0.005 0.000 0.905 147 N CB 0.247 38.677 38.487 -0.095 0.000 0.973 147 N HN 0.663 nan 8.380 nan 0.000 0.448 148 A N 0.022 122.878 122.820 0.061 0.000 1.703 148 A HA 0.187 4.507 4.320 -0.000 0.000 0.211 148 A C 1.585 179.217 177.584 0.079 0.000 1.773 148 A CA -0.149 51.936 52.037 0.080 0.000 1.186 148 A CB 0.009 19.100 19.000 0.152 0.000 1.117 148 A HN -0.049 nan 8.150 nan 0.000 0.501 149 I N 1.558 122.190 120.570 0.102 0.000 2.179 149 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 149 I C 2.901 179.094 176.117 0.127 0.000 1.088 149 I CA 1.873 63.205 61.300 0.053 0.000 1.357 149 I CB -1.828 36.241 38.000 0.115 0.000 1.051 149 I HN 0.364 nan 8.210 nan 0.000 0.409 150 A N 1.705 124.637 122.820 0.186 0.000 1.883 150 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 150 A C 0.270 177.942 177.584 0.147 0.000 1.186 150 A CA 1.785 53.950 52.037 0.213 0.000 0.624 150 A CB -2.090 16.982 19.000 0.119 0.000 0.822 150 A HN 0.295 nan 8.150 nan 0.000 0.444 151 P HA -0.193 nan 4.420 nan 0.000 0.216 151 P C 1.429 178.745 177.300 0.026 0.000 1.150 151 P CA 1.360 64.484 63.100 0.040 0.000 0.837 151 P CB -0.189 31.525 31.700 0.025 0.000 0.786 152 Y N -0.558 119.686 120.300 -0.095 0.000 2.145 152 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 152 Y C 1.955 177.786 175.900 -0.114 0.000 1.145 152 Y CA 1.605 59.590 58.100 -0.193 0.000 1.148 152 Y CB -1.067 37.152 38.460 -0.402 0.000 0.981 152 Y HN -0.189 nan 8.280 nan 0.000 0.507 153 F N -0.245 119.693 119.950 -0.021 0.000 2.259 153 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 153 F C 2.195 178.031 175.800 0.061 0.000 1.088 153 F CA 0.983 59.002 58.000 0.031 0.000 1.358 153 F CB -0.885 38.311 39.000 0.328 0.000 1.040 153 F HN 0.071 nan 8.300 nan 0.000 0.505 154 L N -0.558 120.784 121.223 0.199 0.000 2.056 154 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 154 L C 2.379 179.320 176.870 0.118 0.000 1.078 154 L CA 1.175 56.101 54.840 0.144 0.000 0.749 154 L CB -0.545 41.566 42.059 0.087 0.000 0.901 154 L HN 0.086 nan 8.230 nan 0.000 0.433 155 I N -0.269 120.302 120.570 0.003 0.000 2.226 155 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 155 I C 2.652 178.782 176.117 0.021 0.000 1.100 155 I CA 1.285 62.561 61.300 -0.040 0.000 1.374 155 I CB -0.270 37.657 38.000 -0.122 0.000 1.057 155 I HN 0.260 nan 8.210 nan 0.000 0.413 156 K N 1.360 121.716 120.400 -0.074 0.000 2.026 156 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 156 K C 2.232 178.939 176.600 0.179 0.000 1.048 156 K CA 1.630 57.907 56.287 -0.017 0.000 0.929 156 K CB -0.147 32.285 32.500 -0.115 0.000 0.713 156 K HN 0.268 nan 8.250 nan 0.000 0.439 157 A N 0.721 123.692 122.820 0.252 0.000 1.883 157 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 157 A C 2.048 179.760 177.584 0.215 0.000 1.186 157 A CA 1.588 53.765 52.037 0.234 0.000 0.624 157 A CB -0.924 18.172 19.000 0.161 0.000 0.822 157 A HN 0.545 nan 8.150 nan 0.000 0.444 158 F N 1.030 121.028 119.950 0.080 0.000 2.126 158 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 158 F C 2.476 178.290 175.800 0.024 0.000 1.096 158 F CA 1.295 59.345 58.000 0.083 0.000 1.255 158 F CB -0.460 38.587 39.000 0.078 0.000 0.997 158 F HN 0.239 nan 8.300 nan 0.000 0.479 159 A N -0.939 122.091 122.820 0.349 0.000 1.930 159 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 159 A C 2.066 179.699 177.584 0.082 0.000 1.175 159 A CA 1.792 53.937 52.037 0.180 0.000 0.627 159 A CB -1.279 17.803 19.000 0.138 0.000 0.815 159 A HN 0.640 nan 8.150 nan 0.000 0.443 160 H N 0.059 119.124 119.070 -0.008 0.000 2.389 160 H HA -0.008 4.548 4.556 -0.000 0.000 0.299 160 H C 2.081 177.336 175.328 -0.121 0.000 1.081 160 H CA 1.672 57.695 56.048 -0.042 0.000 1.345 160 H CB -0.051 29.710 29.762 -0.001 0.000 1.393 160 H HN 0.242 nan 8.280 nan 0.000 0.520 161 R N 0.011 120.343 120.500 -0.280 0.000 2.092 161 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 161 R C 2.536 178.628 176.300 -0.345 0.000 1.119 161 R CA 1.051 56.843 56.100 -0.513 0.000 0.970 161 R CB -0.957 28.922 30.300 -0.702 0.000 0.864 161 R HN 0.307 nan 8.270 nan 0.000 0.440 162 V N 1.281 121.026 119.914 -0.282 0.000 2.307 162 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 162 V C 2.556 178.563 176.094 -0.145 0.000 1.045 162 V CA 1.801 63.931 62.300 -0.283 0.000 1.024 162 V CB -0.960 30.537 31.823 -0.544 0.000 0.651 162 V HN 0.292 nan 8.190 nan 0.000 0.449 163 A N 0.660 123.426 122.820 -0.089 0.000 1.940 163 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 163 A C 2.272 179.842 177.584 -0.023 0.000 1.176 163 A CA 2.020 54.046 52.037 -0.018 0.000 0.631 163 A CB -1.121 17.910 19.000 0.051 0.000 0.814 163 A HN 0.579 nan 8.150 nan 0.000 0.446 164 G N -1.526 107.222 108.800 -0.087 0.000 2.848 164 G HA2 0.242 4.202 3.960 -0.000 0.000 0.208 164 G HA3 0.242 4.202 3.960 -0.000 0.000 0.208 164 G C 0.490 175.329 174.900 -0.102 0.000 1.152 164 G CA 0.792 45.825 45.100 -0.112 0.000 0.789 164 G HN 0.386 nan 8.290 nan 0.000 0.531 165 T N 2.751 117.260 114.554 -0.074 0.000 2.771 165 T HA 0.407 4.757 4.350 -0.000 0.000 0.291 165 T C -2.478 172.237 174.700 0.025 0.000 0.954 165 T CA -1.000 61.092 62.100 -0.014 0.000 1.045 165 T CB 1.920 70.822 68.868 0.056 0.000 0.917 165 T HN -0.101 nan 8.240 nan 0.000 0.484 166 P HA 0.147 nan 4.420 nan 0.000 0.265 166 P C 0.597 177.964 177.300 0.111 0.000 1.193 166 P CA -0.144 62.990 63.100 0.057 0.000 0.765 166 P CB 0.418 32.145 31.700 0.045 0.000 0.823 167 A N 5.647 128.521 122.820 0.089 0.000 1.971 167 A HA -0.274 4.046 4.320 -0.000 0.000 0.222 167 A C 1.868 179.515 177.584 0.104 0.000 1.182 167 A CA 1.918 54.012 52.037 0.094 0.000 0.649 167 A CB -1.015 18.026 19.000 0.069 0.000 0.818 167 A HN 0.626 nan 8.150 nan 0.000 0.458 168 K N -0.889 119.579 120.400 0.113 0.000 2.362 168 K HA -0.158 4.162 4.320 -0.000 0.000 0.200 168 K C 1.008 177.616 176.600 0.013 0.000 1.046 168 K CA 1.947 58.276 56.287 0.071 0.000 0.952 168 K CB -0.521 32.027 32.500 0.081 0.000 0.753 168 K HN 0.627 nan 8.250 nan 0.000 0.466 169 H N 0.097 119.192 119.070 0.041 0.000 2.740 169 H HA 0.281 4.837 4.556 -0.000 0.000 0.265 169 H C 0.117 175.486 175.328 0.067 0.000 0.978 169 H CA -0.311 55.763 56.048 0.044 0.000 1.198 169 H CB 0.485 30.274 29.762 0.044 0.000 1.467 169 H HN 0.058 nan 8.280 nan 0.000 0.511 170 R N 0.596 121.211 120.500 0.192 0.000 2.756 170 R HA 0.157 4.497 4.340 -0.000 0.000 0.264 170 R C 0.727 177.090 176.300 0.105 0.000 1.026 170 R CA 0.347 56.588 56.100 0.235 0.000 1.121 170 R CB 0.358 30.827 30.300 0.283 0.000 0.999 170 R HN 0.259 nan 8.270 nan 0.000 0.449 171 G N -0.308 108.482 108.800 -0.017 0.000 2.606 171 G HA2 0.070 4.030 3.960 -0.000 0.000 0.252 171 G HA3 0.070 4.030 3.960 -0.000 0.000 0.252 171 G C 0.707 175.423 174.900 -0.306 0.000 1.206 171 G CA -0.382 44.520 45.100 -0.329 0.000 0.861 171 G HN 0.692 nan 8.290 nan 0.000 0.561 172 T N -2.458 111.951 114.554 -0.241 0.000 3.105 172 T HA 0.184 4.534 4.350 -0.000 0.000 0.253 172 T C 0.617 175.244 174.700 -0.123 0.000 1.047 172 T CA -0.196 61.828 62.100 -0.126 0.000 0.944 172 T CB 0.068 68.886 68.868 -0.082 0.000 1.016 172 T HN 0.406 nan 8.240 nan 0.000 0.544 173 N N 0.547 119.108 118.700 -0.231 0.000 2.732 173 N HA 0.199 4.939 4.740 -0.000 0.000 0.230 173 N C -1.924 173.543 175.510 -0.072 0.000 1.487 173 N CA -0.567 52.422 53.050 -0.101 0.000 0.765 173 N CB 0.001 38.449 38.487 -0.064 0.000 1.384 173 N HN 0.212 nan 8.380 nan 0.000 0.530 174 Y N 0.532 120.911 120.300 0.130 0.000 2.335 174 Y HA 0.463 5.013 4.550 -0.000 0.000 0.331 174 Y C 0.873 176.860 175.900 0.144 0.000 1.094 174 Y CA -0.026 58.209 58.100 0.226 0.000 1.253 174 Y CB 1.361 40.001 38.460 0.300 0.000 1.203 174 Y HN 0.237 nan 8.280 nan 0.000 0.508 175 S N 4.679 120.542 115.700 0.272 0.000 2.614 175 S HA 0.651 5.121 4.470 -0.000 0.000 0.275 175 S C -1.308 173.257 174.600 -0.058 0.000 1.161 175 S CA -0.626 57.617 58.200 0.072 0.000 0.969 175 S CB 0.247 63.469 63.200 0.037 0.000 1.059 175 S HN 0.546 nan 8.310 nan 0.000 0.482 176 I N 5.313 125.793 120.570 -0.150 0.000 2.406 176 I HA 0.524 4.694 4.170 -0.000 0.000 0.290 176 I C -0.724 175.318 176.117 -0.125 0.000 0.999 176 I CA -0.854 60.311 61.300 -0.224 0.000 1.124 176 I CB 1.627 39.423 38.000 -0.340 0.000 1.289 176 I HN 0.482 nan 8.210 nan 0.000 0.441 177 I N 5.488 125.998 120.570 -0.100 0.000 2.436 177 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 177 I C -0.567 175.519 176.117 -0.052 0.000 1.010 177 I CA -0.634 60.629 61.300 -0.062 0.000 1.098 177 I CB 1.628 39.601 38.000 -0.045 0.000 1.266 177 I HN 0.513 nan 8.210 nan 0.000 0.434 178 N N 6.892 125.567 118.700 -0.042 0.000 2.408 178 N HA 0.366 5.106 4.740 -0.000 0.000 0.280 178 N C -0.376 175.122 175.510 -0.021 0.000 1.002 178 N CA -0.650 52.381 53.050 -0.032 0.000 0.907 178 N CB 1.907 40.373 38.487 -0.034 0.000 1.161 178 N HN 0.365 nan 8.380 nan 0.000 0.488 179 M N 2.854 122.446 119.600 -0.012 0.000 2.264 179 M HA 0.116 4.596 4.480 -0.000 0.000 0.340 179 M C 0.723 177.014 176.300 -0.015 0.000 1.420 179 M CA -0.377 54.920 55.300 -0.006 0.000 1.254 179 M CB -0.527 32.077 32.600 0.008 0.000 1.575 179 M HN 0.314 nan 8.290 nan 0.000 0.452 180 V N 0.140 120.041 119.914 -0.021 0.000 4.175 180 V HA 0.644 4.764 4.120 -0.000 0.000 0.272 180 V C -0.072 176.006 176.094 -0.027 0.000 1.171 180 V CA -0.531 61.745 62.300 -0.038 0.000 0.803 180 V CB 1.112 32.910 31.823 -0.042 0.000 1.223 180 V HN 0.679 nan 8.190 nan 0.000 0.413 181 D N -1.442 118.939 120.400 -0.031 0.000 2.763 181 D HA 0.575 5.215 4.640 -0.000 0.000 0.235 181 D C 0.485 176.777 176.300 -0.014 0.000 1.334 181 D CA 0.096 54.091 54.000 -0.007 0.000 0.950 181 D CB 1.898 42.712 40.800 0.023 0.000 1.433 181 D HN 0.837 nan 8.370 nan 0.000 0.580 182 A N 3.924 126.739 122.820 -0.008 0.000 2.070 182 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 182 A C 1.596 179.157 177.584 -0.039 0.000 1.159 182 A CA 1.089 53.116 52.037 -0.016 0.000 0.656 182 A CB -0.162 18.838 19.000 0.001 0.000 0.800 182 A HN 0.590 nan 8.150 nan 0.000 0.453 183 M N -0.255 119.322 119.600 -0.038 0.000 2.371 183 M HA 0.024 4.504 4.480 -0.000 0.000 0.246 183 M C 1.745 178.014 176.300 -0.052 0.000 1.103 183 M CA 1.298 56.549 55.300 -0.082 0.000 1.010 183 M CB -1.234 31.299 32.600 -0.113 0.000 1.457 183 M HN 0.554 nan 8.290 nan 0.000 0.486 184 T N -1.177 113.366 114.554 -0.017 0.000 2.929 184 T HA -0.086 4.264 4.350 -0.000 0.000 0.271 184 T C 1.453 176.140 174.700 -0.022 0.000 1.085 184 T CA 1.221 63.319 62.100 -0.003 0.000 1.125 184 T CB -0.373 68.478 68.868 -0.029 0.000 0.874 184 T HN 0.222 nan 8.240 nan 0.000 0.494 185 N N 1.633 120.309 118.700 -0.039 0.000 2.494 185 N HA 0.033 4.773 4.740 -0.000 0.000 0.182 185 N C 0.402 175.885 175.510 -0.045 0.000 1.076 185 N CA 0.520 53.546 53.050 -0.039 0.000 0.908 185 N CB -0.023 38.439 38.487 -0.042 0.000 0.967 185 N HN 0.642 nan 8.380 nan 0.000 0.449 186 Q N 0.483 120.245 119.800 -0.064 0.000 2.788 186 Q HA 0.326 4.666 4.340 -0.000 0.000 0.261 186 Q C -2.524 173.443 176.000 -0.055 0.000 1.029 186 Q CA -1.643 54.115 55.803 -0.075 0.000 0.848 186 Q CB 1.460 30.117 28.738 -0.135 0.000 1.185 186 Q HN 0.057 nan 8.270 nan 0.000 0.482 187 P HA -0.113 nan 4.420 nan 0.000 0.265 187 P C -0.821 176.492 177.300 0.023 0.000 1.187 187 P CA -0.355 62.758 63.100 0.022 0.000 0.766 187 P CB 0.532 32.257 31.700 0.042 0.000 0.820 188 L N 4.710 125.958 121.223 0.041 0.000 2.369 188 L HA 0.145 4.485 4.340 -0.000 0.000 0.279 188 L C -0.211 176.739 176.870 0.133 0.000 1.108 188 L CA -0.489 54.358 54.840 0.013 0.000 0.852 188 L CB -0.476 41.497 42.059 -0.144 0.000 1.169 188 L HN 0.229 nan 8.230 nan 0.000 0.452 189 L N 6.296 127.588 121.223 0.116 0.000 2.667 189 L HA 0.251 4.591 4.340 -0.000 0.000 0.278 189 L C 1.267 178.261 176.870 0.206 0.000 1.217 189 L CA 1.667 56.587 54.840 0.133 0.000 0.935 189 L CB 0.089 42.201 42.059 0.089 0.000 1.193 189 L HN 0.904 nan 8.230 nan 0.000 0.493 190 G N 3.280 112.161 108.800 0.136 0.000 2.157 190 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.248 190 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.248 190 G C 0.195 175.052 174.900 -0.072 0.000 0.979 190 G CA 0.334 45.455 45.100 0.033 0.000 0.650 190 G HN 0.609 nan 8.290 nan 0.000 0.529 191 Y N 1.027 121.314 120.300 -0.021 0.000 2.734 191 Y HA 0.328 4.878 4.550 -0.000 0.000 0.278 191 Y C 2.298 178.221 175.900 0.038 0.000 1.108 191 Y CA 0.407 58.490 58.100 -0.028 0.000 1.211 191 Y CB 0.068 38.506 38.460 -0.038 0.000 1.182 191 Y HN 0.186 nan 8.280 nan 0.000 0.547 192 T N 0.503 115.119 114.554 0.104 0.000 2.592 192 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 192 T C 2.012 176.733 174.700 0.034 0.000 1.060 192 T CA 1.910 64.053 62.100 0.073 0.000 1.167 192 T CB -0.066 68.831 68.868 0.049 0.000 0.863 192 T HN 0.286 nan 8.240 nan 0.000 0.431 193 I N 0.138 120.704 120.570 -0.006 0.000 2.226 193 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 193 I C 2.250 178.199 176.117 -0.280 0.000 1.100 193 I CA 1.542 62.765 61.300 -0.128 0.000 1.374 193 I CB -1.161 36.785 38.000 -0.090 0.000 1.057 193 I HN 0.337 nan 8.210 nan 0.000 0.413 194 Y N 2.276 122.450 120.300 -0.211 0.000 2.128 194 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 194 Y C 2.735 178.572 175.900 -0.105 0.000 1.154 194 Y CA 2.473 60.484 58.100 -0.149 0.000 1.149 194 Y CB -0.646 37.849 38.460 0.059 0.000 0.976 194 Y HN 0.061 nan 8.280 nan 0.000 0.505 195 T N 1.301 115.838 114.554 -0.028 0.000 2.788 195 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 195 T C 1.865 176.457 174.700 -0.179 0.000 1.044 195 T CA 1.975 64.008 62.100 -0.111 0.000 1.139 195 T CB -0.303 68.610 68.868 0.076 0.000 0.867 195 T HN 0.400 nan 8.240 nan 0.000 0.454 196 M N 0.875 120.385 119.600 -0.150 0.000 2.117 196 M HA -0.028 4.452 4.480 -0.000 0.000 0.262 196 M C 2.838 179.049 176.300 -0.148 0.000 1.065 196 M CA 1.547 56.802 55.300 -0.076 0.000 1.114 196 M CB -0.453 32.194 32.600 0.079 0.000 1.361 196 M HN 0.295 nan 8.290 nan 0.000 0.408 197 A N 0.220 122.743 122.820 -0.495 0.000 1.933 197 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 197 A C 2.146 179.577 177.584 -0.255 0.000 1.175 197 A CA 1.397 53.172 52.037 -0.436 0.000 0.628 197 A CB -0.384 18.197 19.000 -0.699 0.000 0.814 197 A HN 0.250 nan 8.150 nan 0.000 0.444 198 K N -0.345 119.825 120.400 -0.383 0.000 2.148 198 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 198 K C 2.065 178.570 176.600 -0.158 0.000 1.050 198 K CA 1.185 57.291 56.287 -0.301 0.000 0.942 198 K CB -0.971 31.277 32.500 -0.420 0.000 0.724 198 K HN 0.477 nan 8.250 nan 0.000 0.446 199 G N 1.102 109.827 108.800 -0.125 0.000 2.418 199 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 199 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 199 G C 1.700 176.581 174.900 -0.032 0.000 1.158 199 G CA 1.083 46.146 45.100 -0.061 0.000 0.771 199 G HN 0.367 nan 8.290 nan 0.000 0.545 200 A N 0.394 123.211 122.820 -0.005 0.000 1.933 200 A HA 0.067 4.387 4.320 -0.000 0.000 0.218 200 A C 2.328 179.907 177.584 -0.009 0.000 1.175 200 A CA 1.594 53.642 52.037 0.018 0.000 0.628 200 A CB -0.423 18.640 19.000 0.104 0.000 0.814 200 A HN 0.408 nan 8.150 nan 0.000 0.444 201 L N 0.136 121.342 121.223 -0.027 0.000 2.131 201 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 201 L C 2.110 178.961 176.870 -0.032 0.000 1.092 201 L CA 2.250 57.072 54.840 -0.031 0.000 0.759 201 L CB -0.596 41.432 42.059 -0.052 0.000 0.903 201 L HN 0.524 nan 8.230 nan 0.000 0.435 202 E N -0.960 119.216 120.200 -0.039 0.000 2.072 202 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 202 E C 2.093 178.677 176.600 -0.026 0.000 0.985 202 E CA 0.926 57.306 56.400 -0.033 0.000 0.801 202 E CB -0.472 29.206 29.700 -0.036 0.000 0.750 202 E HN 0.649 nan 8.360 nan 0.000 0.452 203 G N 1.390 110.175 108.800 -0.025 0.000 2.418 203 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 203 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 203 G C 1.552 176.442 174.900 -0.017 0.000 1.158 203 G CA 0.568 45.654 45.100 -0.023 0.000 0.771 203 G HN 0.159 nan 8.290 nan 0.000 0.545 204 L N 1.174 122.391 121.223 -0.011 0.000 2.042 204 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 204 L C 2.842 179.712 176.870 -0.001 0.000 1.076 204 L CA 2.674 57.520 54.840 0.011 0.000 0.749 204 L CB -1.119 40.957 42.059 0.029 0.000 0.893 204 L HN 0.188 nan 8.230 nan 0.000 0.432 205 T N -0.122 114.423 114.554 -0.015 0.000 2.665 205 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 205 T C 1.996 176.683 174.700 -0.023 0.000 1.035 205 T CA 1.966 64.051 62.100 -0.024 0.000 1.151 205 T CB -0.238 68.614 68.868 -0.027 0.000 0.862 205 T HN 0.395 nan 8.240 nan 0.000 0.438 206 R N 0.522 121.010 120.500 -0.020 0.000 2.075 206 R HA 0.017 4.357 4.340 -0.000 0.000 0.232 206 R C 2.982 179.273 176.300 -0.016 0.000 1.126 206 R CA 1.333 57.422 56.100 -0.020 0.000 0.963 206 R CB -0.534 29.754 30.300 -0.019 0.000 0.858 206 R HN 0.255 nan 8.270 nan 0.000 0.435 207 S N 0.480 116.174 115.700 -0.010 0.000 2.355 207 S HA -0.111 4.359 4.470 -0.000 0.000 0.222 207 S C 2.051 176.653 174.600 0.002 0.000 1.031 207 S CA 1.239 59.437 58.200 -0.003 0.000 0.993 207 S CB -0.103 63.099 63.200 0.003 0.000 0.859 207 S HN 0.435 nan 8.310 nan 0.000 0.453 208 A N 1.313 124.135 122.820 0.003 0.000 1.930 208 A HA 0.222 4.542 4.320 -0.000 0.000 0.217 208 A C 2.430 180.005 177.584 -0.016 0.000 1.175 208 A CA 1.774 53.808 52.037 -0.005 0.000 0.627 208 A CB -1.327 17.660 19.000 -0.020 0.000 0.815 208 A HN 0.712 nan 8.150 nan 0.000 0.443 209 A N -0.440 122.366 122.820 -0.023 0.000 1.908 209 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 209 A C 2.158 179.727 177.584 -0.024 0.000 1.181 209 A CA 1.882 53.902 52.037 -0.028 0.000 0.627 209 A CB -0.621 18.358 19.000 -0.035 0.000 0.818 209 A HN 0.640 nan 8.150 nan 0.000 0.445 210 L N -0.370 120.841 121.223 -0.020 0.000 2.027 210 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 210 L C 2.312 179.177 176.870 -0.009 0.000 1.074 210 L CA 2.571 57.400 54.840 -0.017 0.000 0.745 210 L CB -0.549 41.501 42.059 -0.015 0.000 0.898 210 L HN 0.577 nan 8.230 nan 0.000 0.433 211 E N -0.836 119.361 120.200 -0.004 0.000 2.150 211 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 211 E C 1.874 178.477 176.600 0.005 0.000 0.985 211 E CA 0.887 57.288 56.400 0.002 0.000 0.814 211 E CB -0.026 29.679 29.700 0.008 0.000 0.752 211 E HN 0.558 nan 8.360 nan 0.000 0.466 212 L N -0.260 120.965 121.223 0.003 0.000 2.607 212 L HA 0.250 4.590 4.340 -0.000 0.000 0.228 212 L C 2.187 179.065 176.870 0.014 0.000 1.123 212 L CA 0.139 54.986 54.840 0.011 0.000 0.890 212 L CB 0.079 42.146 42.059 0.013 0.000 1.103 212 L HN 0.116 nan 8.230 nan 0.000 0.468 213 A N 1.552 124.374 122.820 0.003 0.000 1.917 213 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 213 A C -0.032 177.561 177.584 0.016 0.000 1.182 213 A CA 1.646 53.684 52.037 0.001 0.000 0.633 213 A CB -1.606 17.384 19.000 -0.017 0.000 0.819 213 A HN 0.279 nan 8.150 nan 0.000 0.448 214 P HA -0.092 nan 4.420 nan 0.000 0.219 214 P C 0.987 178.308 177.300 0.034 0.000 1.146 214 P CA 0.808 63.922 63.100 0.023 0.000 0.808 214 P CB -0.071 31.640 31.700 0.018 0.000 0.779 215 L N -1.290 119.953 121.223 0.034 0.000 2.592 215 L HA 0.101 4.441 4.340 -0.000 0.000 0.227 215 L C 0.509 177.430 176.870 0.085 0.000 1.127 215 L CA 0.263 55.126 54.840 0.039 0.000 0.884 215 L CB -0.648 41.410 42.059 -0.002 0.000 1.065 215 L HN 0.005 nan 8.230 nan 0.000 0.457 216 Q N -0.215 119.637 119.800 0.088 0.000 2.494 216 Q HA -0.205 4.135 4.340 -0.000 0.000 0.266 216 Q C -0.103 176.006 176.000 0.182 0.000 1.053 216 Q CA 0.664 56.541 55.803 0.125 0.000 1.029 216 Q CB -1.913 26.914 28.738 0.149 0.000 1.423 216 Q HN 0.495 nan 8.270 nan 0.000 0.516 217 I N 1.723 122.374 120.570 0.135 0.000 2.297 217 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 217 I C 0.661 176.821 176.117 0.072 0.000 1.033 217 I CA -0.248 61.148 61.300 0.159 0.000 1.253 217 I CB 0.714 38.788 38.000 0.122 0.000 1.396 217 I HN -0.002 nan 8.210 nan 0.000 0.476 218 R N 5.214 125.754 120.500 0.066 0.000 2.390 218 R HA 0.566 4.906 4.340 -0.000 0.000 0.291 218 R C -0.961 175.321 176.300 -0.030 0.000 1.070 218 R CA -0.560 55.544 56.100 0.006 0.000 1.014 218 R CB 1.486 31.788 30.300 0.002 0.000 1.007 218 R HN 0.343 nan 8.270 nan 0.000 0.466 219 V N 3.646 123.534 119.914 -0.044 0.000 2.482 219 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 219 V C -0.470 175.596 176.094 -0.047 0.000 1.026 219 V CA -0.946 61.318 62.300 -0.061 0.000 0.856 219 V CB 1.428 33.212 31.823 -0.065 0.000 1.001 219 V HN 0.779 nan 8.190 nan 0.000 0.424 220 N N 2.221 120.894 118.700 -0.045 0.000 2.405 220 N HA 0.734 5.474 4.740 -0.000 0.000 0.285 220 N C -0.272 175.222 175.510 -0.026 0.000 1.262 220 N CA -0.371 52.662 53.050 -0.029 0.000 0.773 220 N CB 2.926 41.403 38.487 -0.017 0.000 1.490 220 N HN 0.802 nan 8.380 nan 0.000 0.486 221 G N -0.464 108.327 108.800 -0.014 0.000 2.482 221 G HA2 0.595 4.555 3.960 -0.000 0.000 0.317 221 G HA3 0.595 4.555 3.960 -0.000 0.000 0.317 221 G C -1.152 173.748 174.900 0.000 0.000 1.241 221 G CA -0.339 44.754 45.100 -0.013 0.000 0.967 221 G HN 0.260 nan 8.290 nan 0.000 0.482 222 V N 0.611 120.526 119.914 0.001 0.000 2.531 222 V HA 0.749 4.869 4.120 -0.000 0.000 0.301 222 V C 0.419 176.515 176.094 0.004 0.000 1.034 222 V CA -0.479 61.828 62.300 0.011 0.000 0.865 222 V CB 1.853 33.688 31.823 0.019 0.000 0.995 222 V HN 1.026 nan 8.190 nan 0.000 0.424 223 G N 5.860 114.663 108.800 0.005 0.000 2.671 223 G HA2 0.661 4.621 3.960 -0.000 0.000 0.318 223 G HA3 0.661 4.621 3.960 -0.000 0.000 0.318 223 G C -3.001 171.902 174.900 0.007 0.000 1.250 223 G CA -1.470 43.630 45.100 0.000 0.000 1.028 223 G HN 0.483 nan 8.290 nan 0.000 0.501 224 P HA 0.217 nan 4.420 nan 0.000 0.272 224 P C 0.897 178.206 177.300 0.017 0.000 1.240 224 P CA 0.010 63.116 63.100 0.010 0.000 0.791 224 P CB 1.691 33.390 31.700 -0.002 0.000 0.978 225 G N 0.621 109.444 108.800 0.038 0.000 2.571 225 G HA2 0.283 4.243 3.960 -0.000 0.000 0.225 225 G HA3 0.283 4.243 3.960 -0.000 0.000 0.225 225 G C -0.550 174.391 174.900 0.067 0.000 1.731 225 G CA -0.129 45.027 45.100 0.094 0.000 0.858 225 G HN 0.365 nan 8.290 nan 0.000 0.611 226 L N 1.800 123.044 121.223 0.033 0.000 2.319 226 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 226 L C -0.965 175.894 176.870 -0.019 0.000 1.005 226 L CA -0.338 54.488 54.840 -0.023 0.000 0.828 226 L CB 2.156 44.155 42.059 -0.100 0.000 1.227 226 L HN 0.115 nan 8.230 nan 0.000 0.415 227 S N 1.241 116.935 115.700 -0.010 0.000 2.532 227 S HA 0.338 4.808 4.470 -0.000 0.000 0.299 227 S C 0.191 174.811 174.600 0.033 0.000 1.105 227 S CA -0.692 57.515 58.200 0.011 0.000 1.018 227 S CB 2.118 65.322 63.200 0.007 0.000 1.021 227 S HN 0.575 nan 8.310 nan 0.000 0.483 228 V N 0.220 120.170 119.914 0.061 0.000 5.482 228 V HA -0.207 3.913 4.120 -0.000 0.000 0.262 228 V C 0.112 176.281 176.094 0.124 0.000 0.664 228 V CA 0.055 62.411 62.300 0.093 0.000 0.609 228 V CB -2.323 29.538 31.823 0.063 0.000 0.306 228 V HN 0.740 nan 8.190 nan 0.000 0.731 229 L N 1.719 123.046 121.223 0.173 0.000 2.628 229 L HA 0.259 4.599 4.340 -0.000 0.000 0.274 229 L C 0.749 177.799 176.870 0.300 0.000 1.209 229 L CA 0.752 55.727 54.840 0.226 0.000 0.930 229 L CB 0.788 42.989 42.059 0.236 0.000 1.183 229 L HN 0.409 nan 8.230 nan 0.000 0.492 230 V N 5.426 125.459 119.914 0.198 0.000 2.617 230 V HA 0.008 4.128 4.120 -0.000 0.000 0.304 230 V C 0.577 176.786 176.094 0.190 0.000 1.040 230 V CA 0.432 62.825 62.300 0.155 0.000 1.149 230 V CB 0.489 32.398 31.823 0.143 0.000 0.914 230 V HN 0.940 nan 8.190 nan 0.000 0.487 231 D N 2.481 122.890 120.400 0.014 0.000 2.670 231 D HA 0.034 4.674 4.640 -0.000 0.000 0.255 231 D C 0.139 176.377 176.300 -0.104 0.000 1.286 231 D CA -0.461 53.442 54.000 -0.162 0.000 0.830 231 D CB 0.087 40.405 40.800 -0.803 0.000 1.065 231 D HN 0.657 nan 8.370 nan 0.000 0.486 232 D N 1.486 121.889 120.400 0.005 0.000 2.688 232 D HA 0.157 4.797 4.640 -0.000 0.000 0.228 232 D C 0.651 176.973 176.300 0.037 0.000 1.116 232 D CA -0.279 53.726 54.000 0.007 0.000 1.023 232 D CB -0.330 40.489 40.800 0.031 0.000 1.100 232 D HN 0.469 nan 8.370 nan 0.000 0.487 233 M N -2.227 117.387 119.600 0.022 0.000 2.895 233 M HA 0.475 4.955 4.480 -0.000 0.000 0.271 233 M C -3.219 173.100 176.300 0.031 0.000 1.174 233 M CA -1.620 53.710 55.300 0.051 0.000 0.816 233 M CB 1.188 33.853 32.600 0.109 0.000 1.647 233 M HN -0.367 nan 8.290 nan 0.000 0.506 234 P HA 0.239 nan 4.420 nan 0.000 0.266 234 P C -2.233 175.105 177.300 0.064 0.000 1.195 234 P CA -0.532 62.585 63.100 0.029 0.000 0.768 234 P CB -0.141 31.573 31.700 0.023 0.000 0.838 235 P HA -0.252 nan 4.420 nan 0.000 0.215 235 P C 1.248 178.644 177.300 0.160 0.000 1.157 235 P CA 2.027 65.207 63.100 0.132 0.000 0.874 235 P CB -0.327 31.418 31.700 0.076 0.000 0.790 236 A N -0.737 122.128 122.820 0.075 0.000 1.940 236 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 236 A C 2.342 179.921 177.584 -0.008 0.000 1.176 236 A CA 1.961 54.020 52.037 0.035 0.000 0.631 236 A CB -1.701 17.307 19.000 0.014 0.000 0.814 236 A HN 0.072 nan 8.150 nan 0.000 0.446 237 V N -2.389 117.515 119.914 -0.015 0.000 2.379 237 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 237 V C 2.160 178.115 176.094 -0.233 0.000 1.044 237 V CA 1.712 63.924 62.300 -0.146 0.000 1.036 237 V CB -0.968 30.797 31.823 -0.097 0.000 0.664 237 V HN 0.869 nan 8.190 nan 0.000 0.453 238 W N 1.426 122.614 121.300 -0.186 0.000 2.358 238 W HA -0.200 4.460 4.660 -0.000 0.000 0.303 238 W C 2.416 178.885 176.519 -0.084 0.000 1.208 238 W CA 2.054 59.336 57.345 -0.106 0.000 1.274 238 W CB -0.095 29.344 29.460 -0.035 0.000 1.138 238 W HN 0.242 nan 8.180 nan 0.000 0.515 239 E N -0.501 119.676 120.200 -0.038 0.000 2.150 239 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 239 E C 2.421 178.901 176.600 -0.201 0.000 0.985 239 E CA 1.723 58.011 56.400 -0.188 0.000 0.814 239 E CB -0.839 28.864 29.700 0.005 0.000 0.752 239 E HN 0.263 nan 8.360 nan 0.000 0.466 240 G N -0.880 107.817 108.800 -0.172 0.000 2.404 240 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 240 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 240 G C 1.179 176.013 174.900 -0.109 0.000 1.174 240 G CA 1.089 46.105 45.100 -0.141 0.000 0.780 240 G HN 0.393 nan 8.290 nan 0.000 0.537 241 H N 0.688 119.672 119.070 -0.144 0.000 2.293 241 H HA -0.039 4.517 4.556 -0.000 0.000 0.300 241 H C 2.956 178.087 175.328 -0.327 0.000 1.082 241 H CA 1.220 57.156 56.048 -0.187 0.000 1.308 241 H CB 0.089 29.772 29.762 -0.131 0.000 1.375 241 H HN 0.298 nan 8.280 nan 0.000 0.495 242 R N 0.730 121.025 120.500 -0.342 0.000 2.120 242 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 242 R C 2.506 178.626 176.300 -0.300 0.000 1.123 242 R CA 1.279 57.135 56.100 -0.407 0.000 0.975 242 R CB -0.366 29.587 30.300 -0.578 0.000 0.866 242 R HN 0.267 nan 8.270 nan 0.000 0.446 243 S N 1.163 116.723 115.700 -0.234 0.000 2.469 243 S HA -0.078 4.392 4.470 -0.000 0.000 0.238 243 S C 1.503 176.024 174.600 -0.132 0.000 0.998 243 S CA 0.775 58.883 58.200 -0.154 0.000 0.957 243 S CB -0.029 63.105 63.200 -0.109 0.000 0.764 243 S HN 0.146 nan 8.310 nan 0.000 0.514 244 K N 1.116 121.419 120.400 -0.163 0.000 2.432 244 K HA 0.238 4.558 4.320 -0.000 0.000 0.196 244 K C 0.287 176.772 176.600 -0.192 0.000 1.038 244 K CA 0.097 56.309 56.287 -0.126 0.000 0.986 244 K CB -0.577 31.889 32.500 -0.057 0.000 0.782 244 K HN 0.351 nan 8.250 nan 0.000 0.485 245 V N 4.049 123.771 119.914 -0.320 0.000 2.439 245 V HA 0.014 4.134 4.120 -0.000 0.000 0.271 245 V C -1.476 174.538 176.094 -0.133 0.000 1.040 245 V CA -0.929 61.210 62.300 -0.269 0.000 1.002 245 V CB 0.986 32.635 31.823 -0.291 0.000 1.000 245 V HN 0.028 nan 8.190 nan 0.000 0.477 246 P HA -0.099 nan 4.420 nan 0.000 0.215 246 P C 0.369 177.577 177.300 -0.152 0.000 1.153 246 P CA 0.591 63.642 63.100 -0.081 0.000 0.853 246 P CB 0.202 31.871 31.700 -0.051 0.000 0.788 247 L N -0.079 121.003 121.223 -0.235 0.000 2.278 247 L HA 0.170 4.510 4.340 -0.000 0.000 0.287 247 L C -0.067 176.501 176.870 -0.504 0.000 1.072 247 L CA -0.252 54.289 54.840 -0.497 0.000 0.819 247 L CB -1.084 40.593 42.059 -0.637 0.000 1.176 247 L HN 0.122 nan 8.230 nan 0.000 0.435 248 Y N 2.137 122.410 120.300 -0.046 0.000 4.784 248 Y HA -0.372 4.178 4.550 -0.000 0.000 0.278 248 Y C 1.140 176.995 175.900 -0.075 0.000 0.980 248 Y CA 0.672 58.740 58.100 -0.053 0.000 1.845 248 Y CB -2.385 36.046 38.460 -0.048 0.000 1.177 248 Y HN 0.716 nan 8.280 nan 0.000 0.460 249 Q N -0.474 119.323 119.800 -0.004 0.000 2.453 249 Q HA -0.223 4.117 4.340 -0.000 0.000 0.294 249 Q C 0.239 176.180 176.000 -0.099 0.000 1.295 249 Q CA 1.748 57.509 55.803 -0.069 0.000 0.853 249 Q CB -1.176 27.529 28.738 -0.056 0.000 1.193 249 Q HN 0.850 nan 8.270 nan 0.000 0.461 250 R N -1.309 119.143 120.500 -0.081 0.000 2.734 250 R HA 0.603 4.943 4.340 -0.000 0.000 0.271 250 R C -1.306 174.928 176.300 -0.111 0.000 1.021 250 R CA -0.904 55.119 56.100 -0.128 0.000 0.893 250 R CB 1.082 31.348 30.300 -0.057 0.000 1.244 250 R HN 0.002 nan 8.270 nan 0.000 0.464 251 D N 1.083 121.398 120.400 -0.141 0.000 2.371 251 D HA 0.099 4.738 4.640 -0.000 0.000 0.242 251 D C -0.132 176.166 176.300 -0.003 0.000 1.218 251 D CA -0.353 53.599 54.000 -0.079 0.000 0.945 251 D CB 0.957 41.725 40.800 -0.053 0.000 1.137 251 D HN 0.616 nan 8.370 nan 0.000 0.464 252 S N -0.777 114.934 115.700 0.018 0.000 2.669 252 S HA 0.438 4.908 4.470 -0.000 0.000 0.270 252 S C 0.277 174.898 174.600 0.036 0.000 1.225 252 S CA -0.687 57.537 58.200 0.039 0.000 0.991 252 S CB 0.899 64.125 63.200 0.044 0.000 0.987 252 S HN 0.687 nan 8.310 nan 0.000 0.552 253 S N 0.401 116.119 115.700 0.029 0.000 2.669 253 S HA 0.658 5.128 4.470 -0.000 0.000 0.270 253 S C 1.279 175.895 174.600 0.027 0.000 1.225 253 S CA -0.444 57.772 58.200 0.027 0.000 0.991 253 S CB 0.709 63.916 63.200 0.013 0.000 0.987 253 S HN 1.295 nan 8.310 nan 0.000 0.552 254 A N 1.215 124.051 122.820 0.027 0.000 1.898 254 A HA 0.194 4.514 4.320 -0.000 0.000 0.216 254 A C 2.362 179.960 177.584 0.024 0.000 1.181 254 A CA 1.664 53.716 52.037 0.026 0.000 0.620 254 A CB -1.683 17.333 19.000 0.025 0.000 0.819 254 A HN 1.339 nan 8.150 nan 0.000 0.442 255 A N -0.171 122.662 122.820 0.022 0.000 1.933 255 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 255 A C 1.856 179.455 177.584 0.024 0.000 1.175 255 A CA 1.682 53.732 52.037 0.022 0.000 0.628 255 A CB -0.565 18.445 19.000 0.017 0.000 0.814 255 A HN 0.628 nan 8.150 nan 0.000 0.444 256 E N -0.675 119.539 120.200 0.023 0.000 2.209 256 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 256 E C 1.768 178.388 176.600 0.034 0.000 0.993 256 E CA 1.266 57.684 56.400 0.029 0.000 0.819 256 E CB -0.104 29.618 29.700 0.037 0.000 0.745 256 E HN 0.474 nan 8.360 nan 0.000 0.477 257 V N 0.156 120.089 119.914 0.031 0.000 2.581 257 V HA -0.154 3.966 4.120 -0.000 0.000 0.240 257 V C 2.325 178.439 176.094 0.033 0.000 1.054 257 V CA 1.401 63.720 62.300 0.031 0.000 1.076 257 V CB 0.021 31.859 31.823 0.025 0.000 0.748 257 V HN 0.323 nan 8.190 nan 0.000 0.474 258 S N 0.137 115.856 115.700 0.031 0.000 2.399 258 S HA -0.255 4.215 4.470 -0.000 0.000 0.231 258 S C 1.559 176.183 174.600 0.041 0.000 1.022 258 S CA 1.711 59.929 58.200 0.030 0.000 0.983 258 S CB -0.531 62.684 63.200 0.026 0.000 0.803 258 S HN 0.563 nan 8.310 nan 0.000 0.480 259 D N 1.322 121.750 120.400 0.046 0.000 2.219 259 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 259 D C 2.037 178.396 176.300 0.098 0.000 0.970 259 D CA 0.876 54.914 54.000 0.063 0.000 0.851 259 D CB -0.285 40.543 40.800 0.047 0.000 0.943 259 D HN 0.393 nan 8.370 nan 0.000 0.488 260 V N 0.502 120.468 119.914 0.086 0.000 2.379 260 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 260 V C 2.667 178.847 176.094 0.144 0.000 1.044 260 V CA 0.767 63.142 62.300 0.125 0.000 1.036 260 V CB -0.380 31.491 31.823 0.080 0.000 0.664 260 V HN 0.036 nan 8.190 nan 0.000 0.453 261 V N 0.062 120.022 119.914 0.077 0.000 2.255 261 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 261 V C 2.331 178.442 176.094 0.028 0.000 1.051 261 V CA 2.157 64.481 62.300 0.040 0.000 1.018 261 V CB -0.617 31.212 31.823 0.010 0.000 0.641 261 V HN 0.396 nan 8.190 nan 0.000 0.445 262 I N -0.563 120.031 120.570 0.040 0.000 2.208 262 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 262 I C 2.172 178.329 176.117 0.066 0.000 1.097 262 I CA 1.594 62.910 61.300 0.025 0.000 1.363 262 I CB -0.795 37.234 38.000 0.048 0.000 1.051 262 I HN 0.361 nan 8.210 nan 0.000 0.413 263 F N 0.789 120.744 119.950 0.008 0.000 2.134 263 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 263 F C 2.173 177.985 175.800 0.021 0.000 1.097 263 F CA 1.611 59.623 58.000 0.019 0.000 1.264 263 F CB -0.417 38.595 39.000 0.019 0.000 1.001 263 F HN -0.044 nan 8.300 nan 0.000 0.479 264 L N -0.829 120.326 121.223 -0.113 0.000 2.265 264 L HA -0.248 4.092 4.340 -0.000 0.000 0.215 264 L C 2.339 179.088 176.870 -0.201 0.000 1.117 264 L CA 0.783 55.503 54.840 -0.199 0.000 0.782 264 L CB -0.821 41.230 42.059 -0.014 0.000 0.914 264 L HN 0.292 nan 8.230 nan 0.000 0.441 265 C N -0.849 118.366 119.300 -0.142 0.000 2.514 265 C HA 0.030 4.490 4.460 -0.000 0.000 0.271 265 C C 1.916 176.869 174.990 -0.062 0.000 1.399 265 C CA -0.081 58.886 59.018 -0.086 0.000 1.765 265 C CB -0.761 26.919 27.740 -0.101 0.000 1.893 265 C HN 0.571 nan 8.230 nan 0.000 0.531 266 S N 1.126 116.739 115.700 -0.144 0.000 2.593 266 S HA 0.141 4.611 4.470 -0.000 0.000 0.269 266 S C 1.180 175.698 174.600 -0.136 0.000 1.334 266 S CA 0.392 58.529 58.200 -0.105 0.000 1.015 266 S CB 0.875 64.010 63.200 -0.108 0.000 0.912 266 S HN 0.569 nan 8.310 nan 0.000 0.541 267 S N 1.122 116.780 115.700 -0.069 0.000 2.469 267 S HA -0.071 4.399 4.470 -0.000 0.000 0.238 267 S C 1.338 175.901 174.600 -0.061 0.000 0.998 267 S CA 0.710 58.878 58.200 -0.054 0.000 0.957 267 S CB -0.516 62.666 63.200 -0.030 0.000 0.764 267 S HN 0.789 nan 8.310 nan 0.000 0.514 268 K N 1.077 121.422 120.400 -0.093 0.000 2.365 268 K HA 0.245 4.565 4.320 -0.000 0.000 0.199 268 K C 1.576 178.108 176.600 -0.113 0.000 1.045 268 K CA 0.791 57.052 56.287 -0.043 0.000 0.962 268 K CB -0.150 32.396 32.500 0.077 0.000 0.759 268 K HN 0.498 nan 8.250 nan 0.000 0.469 269 A N 1.363 123.994 122.820 -0.315 0.000 2.460 269 A HA 0.018 4.338 4.320 -0.000 0.000 0.258 269 A C 1.307 178.840 177.584 -0.086 0.000 1.300 269 A CA -0.191 51.675 52.037 -0.284 0.000 0.913 269 A CB -0.287 18.345 19.000 -0.613 0.000 1.031 269 A HN 0.278 nan 8.150 nan 0.000 0.512 270 K N -1.772 118.614 120.400 -0.023 0.000 2.574 270 K HA -0.099 4.221 4.320 -0.000 0.000 0.193 270 K C 0.959 177.624 176.600 0.108 0.000 1.035 270 K CA 1.295 57.602 56.287 0.033 0.000 0.982 270 K CB -0.355 32.167 32.500 0.035 0.000 0.795 270 K HN 0.396 nan 8.250 nan 0.000 0.491 271 Y N 1.083 121.379 120.300 -0.007 0.000 2.467 271 Y HA 0.376 4.926 4.550 -0.000 0.000 0.250 271 Y C -0.043 175.864 175.900 0.012 0.000 1.155 271 Y CA -1.038 57.068 58.100 0.009 0.000 1.249 271 Y CB 0.659 39.130 38.460 0.017 0.000 1.146 271 Y HN -0.091 nan 8.280 nan 0.000 0.524 272 I N 0.918 121.512 120.570 0.041 0.000 2.342 272 I HA 0.267 4.436 4.170 -0.000 0.000 0.291 272 I C 0.072 176.160 176.117 -0.049 0.000 1.010 272 I CA 0.019 61.322 61.300 0.005 0.000 1.308 272 I CB 1.247 39.274 38.000 0.046 0.000 1.400 272 I HN -0.071 nan 8.210 nan 0.000 0.488 273 T N 3.425 117.935 114.554 -0.072 0.000 2.942 273 T HA 0.507 4.857 4.350 -0.000 0.000 0.327 273 T C 0.276 174.943 174.700 -0.055 0.000 1.360 273 T CA 0.269 62.329 62.100 -0.066 0.000 1.055 273 T CB 1.417 70.233 68.868 -0.086 0.000 1.261 273 T HN 0.957 nan 8.240 nan 0.000 0.485 274 G N 2.295 111.070 108.800 -0.041 0.000 2.153 274 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.252 274 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.252 274 G C 0.211 175.098 174.900 -0.022 0.000 0.994 274 G CA 1.015 46.095 45.100 -0.033 0.000 0.698 274 G HN 1.518 nan 8.290 nan 0.000 0.521 275 T N -2.497 112.048 114.554 -0.015 0.000 2.885 275 T HA 0.619 4.969 4.350 -0.000 0.000 0.285 275 T C -0.046 174.655 174.700 0.000 0.000 1.019 275 T CA -0.315 61.783 62.100 -0.003 0.000 1.010 275 T CB 2.382 71.256 68.868 0.010 0.000 1.022 275 T HN 0.627 nan 8.240 nan 0.000 0.466 276 C N 3.323 122.624 119.300 0.001 0.000 2.298 276 C HA 0.678 5.138 4.460 -0.000 0.000 0.323 276 C C 0.070 175.066 174.990 0.010 0.000 1.284 276 C CA -0.732 58.287 59.018 0.001 0.000 1.577 276 C CB 0.324 28.059 27.740 -0.009 0.000 2.249 276 C HN 0.817 nan 8.230 nan 0.000 0.497 277 V N 4.738 124.664 119.914 0.019 0.000 2.350 277 V HA 0.264 4.384 4.120 -0.000 0.000 0.276 277 V C 0.253 176.358 176.094 0.018 0.000 1.028 277 V CA -0.464 61.851 62.300 0.026 0.000 0.860 277 V CB 0.923 32.775 31.823 0.048 0.000 0.990 277 V HN 0.779 nan 8.190 nan 0.000 0.453 278 K N 3.278 123.685 120.400 0.011 0.000 2.350 278 K HA 0.466 4.786 4.320 -0.000 0.000 0.279 278 K C -0.633 175.976 176.600 0.014 0.000 1.027 278 K CA -0.184 56.108 56.287 0.009 0.000 0.969 278 K CB 1.268 33.769 32.500 0.003 0.000 0.954 278 K HN 0.492 nan 8.250 nan 0.000 0.474 279 V N 4.084 124.009 119.914 0.018 0.000 2.383 279 V HA 0.065 4.185 4.120 -0.000 0.000 0.261 279 V C -0.514 175.597 176.094 0.028 0.000 0.987 279 V CA -0.542 61.772 62.300 0.023 0.000 0.853 279 V CB 0.517 32.356 31.823 0.027 0.000 1.095 279 V HN 0.927 nan 8.190 nan 0.000 0.461 280 D N 1.203 121.620 120.400 0.028 0.000 2.562 280 D HA 0.151 4.790 4.640 -0.000 0.000 0.246 280 D C 1.314 177.636 176.300 0.036 0.000 1.347 280 D CA 0.358 54.387 54.000 0.048 0.000 0.800 280 D CB 0.618 41.462 40.800 0.072 0.000 1.111 280 D HN 0.626 nan 8.370 nan 0.000 0.508 281 G N 0.671 109.468 108.800 -0.005 0.000 2.296 281 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.282 281 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.282 281 G C 1.276 176.141 174.900 -0.058 0.000 1.014 281 G CA 0.829 45.887 45.100 -0.070 0.000 0.812 281 G HN 1.461 nan 8.290 nan 0.000 0.508 282 G N -1.996 106.798 108.800 -0.009 0.000 2.159 282 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.256 282 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.256 282 G C 0.953 175.902 174.900 0.081 0.000 0.977 282 G CA 1.131 46.236 45.100 0.007 0.000 0.652 282 G HN 1.325 nan 8.290 nan 0.000 0.531 283 Y N 2.668 122.933 120.300 -0.058 0.000 2.165 283 Y HA -0.163 4.387 4.550 -0.000 0.000 0.286 283 Y C 2.846 178.721 175.900 -0.042 0.000 1.155 283 Y CA 2.185 60.254 58.100 -0.051 0.000 1.164 283 Y CB -0.649 37.780 38.460 -0.053 0.000 0.978 283 Y HN 0.638 nan 8.280 nan 0.000 0.513 284 S N -0.661 115.009 115.700 -0.050 0.000 2.547 284 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 284 S C 1.699 176.247 174.600 -0.088 0.000 0.980 284 S CA 1.082 59.202 58.200 -0.134 0.000 0.941 284 S CB -0.875 62.274 63.200 -0.085 0.000 0.763 284 S HN 0.487 nan 8.310 nan 0.000 0.532 285 L N 1.981 123.181 121.223 -0.037 0.000 2.558 285 L HA 0.150 4.490 4.340 -0.000 0.000 0.225 285 L C 1.368 178.224 176.870 -0.023 0.000 1.128 285 L CA 0.252 55.077 54.840 -0.026 0.000 0.868 285 L CB -0.828 41.223 42.059 -0.012 0.000 1.006 285 L HN 0.420 nan 8.230 nan 0.000 0.454 286 T N -0.511 114.028 114.554 -0.025 0.000 2.874 286 T HA 0.539 4.889 4.350 -0.000 0.000 0.281 286 T C 0.036 174.711 174.700 -0.042 0.000 0.994 286 T CA -0.739 61.358 62.100 -0.005 0.000 1.015 286 T CB 1.597 70.510 68.868 0.075 0.000 1.028 286 T HN 0.335 nan 8.240 nan 0.000 0.523 287 R N -0.001 120.489 120.500 -0.017 0.000 2.774 287 R HA 0.786 5.126 4.340 -0.000 0.000 0.272 287 R C -0.387 175.912 176.300 -0.002 0.000 1.000 287 R CA -1.273 54.814 56.100 -0.022 0.000 0.906 287 R CB 1.207 31.497 30.300 -0.016 0.000 1.227 287 R HN 0.781 nan 8.270 nan 0.000 0.468 288 A N 0.000 122.818 122.820 -0.003 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.044 52.037 0.011 0.000 0.836 288 A CB 0.000 19.006 19.000 0.010 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486