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 1ukb_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLEIGKSILA AGVLTNYHDV GEGQPVILIH GSGPGVSAYA NWRLTIPALS DATA SEQUENCE KFYRVIAPDM VGFGFTDRPE NYNYSKDSWV DHIIGIMDAL EIEKAHIVGN DATA SEQUENCE AFGGGLAIAT ALRYSERVDR MVLMGAAGTR FDVTEGLNAV WGYTPSIENM DATA SEQUENCE RNLLDIFAYD RSLVTDELAR LRYEASIQPG FQESFSSMFP EPRQRWIDAL DATA SEQUENCE ASSDEDIKTL PNETLIIHGR EDQVVPLSSS LRLGELIDRA QLHVFGRCGH DATA SEQUENCE WTQIEQTDRF NRLVVEFFNE A 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.375 175.510 -0.226 0.000 1.280 3 N CA 0.000 52.950 53.050 -0.168 0.000 0.885 3 N CB 0.000 38.350 38.487 -0.228 0.000 1.341 4 L N 1.843 122.915 121.223 -0.252 0.000 2.456 4 L HA -0.011 4.326 4.340 -0.005 0.000 0.224 4 L C 1.620 178.140 176.870 -0.584 0.000 1.148 4 L CA 0.935 55.496 54.840 -0.463 0.000 0.825 4 L CB 0.045 41.719 42.059 -0.642 0.000 0.937 4 L HN 0.554 nan 8.230 nan 0.000 0.450 5 E N 0.208 120.247 120.200 -0.269 0.000 2.347 5 E HA 0.014 4.361 4.350 -0.005 0.000 0.196 5 E C 0.569 177.235 176.600 0.109 0.000 1.008 5 E CA 0.294 56.745 56.400 0.085 0.000 0.852 5 E CB 0.234 30.167 29.700 0.389 0.000 0.783 5 E HN 0.464 nan 8.360 nan 0.000 0.505 6 I N 0.896 121.325 120.570 -0.235 0.000 2.342 6 I HA 0.150 4.317 4.170 -0.005 0.000 0.291 6 I C 0.839 176.820 176.117 -0.227 0.000 1.010 6 I CA -0.395 60.718 61.300 -0.312 0.000 1.308 6 I CB 1.478 39.186 38.000 -0.486 0.000 1.400 6 I HN -0.016 nan 8.210 nan 0.000 0.488 7 G N 6.070 114.665 108.800 -0.341 0.000 3.387 7 G HA2 0.398 4.355 3.960 -0.005 0.000 0.194 7 G HA3 0.398 4.355 3.960 -0.005 0.000 0.194 7 G C -0.364 174.309 174.900 -0.378 0.000 1.417 7 G CA -0.389 44.410 45.100 -0.501 0.000 0.777 7 G HN 0.426 nan 8.290 nan 0.000 0.721 8 K N -0.237 119.839 120.400 -0.539 0.000 2.106 8 K HA 0.610 4.927 4.320 -0.005 0.000 0.246 8 K C -0.788 175.696 176.600 -0.193 0.000 0.987 8 K CA -0.284 55.740 56.287 -0.438 0.000 0.904 8 K CB 1.721 33.786 32.500 -0.725 0.000 1.071 8 K HN 0.308 nan 8.250 nan 0.000 0.453 9 S N 1.151 116.885 115.700 0.055 0.000 2.500 9 S HA 0.680 5.147 4.470 -0.005 0.000 0.301 9 S C -1.233 173.547 174.600 0.300 0.000 1.092 9 S CA -0.770 57.556 58.200 0.209 0.000 1.030 9 S CB 0.500 63.763 63.200 0.104 0.000 1.031 9 S HN 0.556 nan 8.310 nan 0.000 0.483 10 I N 3.623 124.351 120.570 0.263 0.000 2.841 10 I HA 0.462 4.629 4.170 -0.005 0.000 0.298 10 I C -1.780 174.378 176.117 0.069 0.000 1.304 10 I CA -1.057 60.319 61.300 0.126 0.000 1.019 10 I CB 1.751 39.748 38.000 -0.005 0.000 1.282 10 I HN 0.659 nan 8.210 nan 0.000 0.432 11 L N 7.028 128.279 121.223 0.046 0.000 2.313 11 L HA 0.726 5.063 4.340 -0.005 0.000 0.282 11 L C -0.432 176.457 176.870 0.032 0.000 1.092 11 L CA 0.351 55.218 54.840 0.045 0.000 0.831 11 L CB 0.770 42.850 42.059 0.034 0.000 1.159 11 L HN 0.614 nan 8.230 nan 0.000 0.442 12 A N 4.802 127.665 122.820 0.072 0.000 2.375 12 A HA 0.706 5.023 4.320 -0.005 0.000 0.295 12 A C 0.543 178.219 177.584 0.153 0.000 1.066 12 A CA -0.188 51.901 52.037 0.087 0.000 0.722 12 A CB 1.120 20.163 19.000 0.072 0.000 1.206 12 A HN 1.977 nan 8.150 nan 0.000 0.435 13 A N 1.456 124.338 122.820 0.103 0.000 2.799 13 A HA 0.235 4.552 4.320 -0.005 0.000 0.287 13 A C 2.061 179.691 177.584 0.076 0.000 1.484 13 A CA 1.966 54.066 52.037 0.104 0.000 0.813 13 A CB -1.712 17.394 19.000 0.177 0.000 1.009 13 A HN 3.137 nan 8.150 nan 0.000 0.545 14 G N -3.919 104.913 108.800 0.053 0.000 2.162 14 G HA2 0.018 3.975 3.960 -0.005 0.000 0.260 14 G HA3 0.018 3.975 3.960 -0.005 0.000 0.260 14 G C 0.261 175.170 174.900 0.014 0.000 0.976 14 G CA 0.620 45.740 45.100 0.034 0.000 0.655 14 G HN 1.877 nan 8.290 nan 0.000 0.533 15 V N 0.997 120.917 119.914 0.009 0.000 2.448 15 V HA 0.617 4.734 4.120 -0.005 0.000 0.295 15 V C 0.427 176.541 176.094 0.033 0.000 1.025 15 V CA -1.028 61.245 62.300 -0.045 0.000 0.859 15 V CB 1.764 33.453 31.823 -0.223 0.000 0.988 15 V HN 0.361 nan 8.190 nan 0.000 0.431 16 L N 5.336 126.577 121.223 0.031 0.000 2.530 16 L HA 0.337 4.674 4.340 -0.005 0.000 0.273 16 L C 0.400 177.344 176.870 0.123 0.000 1.141 16 L CA 1.228 56.113 54.840 0.075 0.000 0.905 16 L CB 0.406 42.502 42.059 0.062 0.000 1.202 16 L HN 0.806 nan 8.230 nan 0.000 0.473 17 T N 4.341 119.003 114.554 0.180 0.000 2.797 17 T HA 0.303 4.650 4.350 -0.005 0.000 0.279 17 T C -0.273 174.612 174.700 0.308 0.000 0.991 17 T CA -0.551 61.707 62.100 0.264 0.000 0.979 17 T CB 0.999 70.050 68.868 0.304 0.000 0.943 17 T HN 0.591 nan 8.240 nan 0.000 0.444 18 N N 2.260 121.154 118.700 0.324 0.000 2.455 18 N HA 0.494 5.231 4.740 -0.005 0.000 0.280 18 N C -1.124 174.609 175.510 0.372 0.000 1.055 18 N CA -0.408 52.820 53.050 0.297 0.000 0.961 18 N CB 0.373 39.039 38.487 0.298 0.000 1.121 18 N HN 0.685 nan 8.380 nan 0.000 0.476 19 Y N -0.404 119.897 120.300 0.002 0.000 2.689 19 Y HA 0.509 5.056 4.550 -0.005 0.000 0.333 19 Y C -1.670 174.110 175.900 -0.199 0.000 1.208 19 Y CA -1.190 56.923 58.100 0.022 0.000 1.055 19 Y CB 0.640 39.146 38.460 0.077 0.000 1.304 19 Y HN 0.502 nan 8.280 nan 0.000 0.455 20 H N 0.590 119.710 119.070 0.083 0.000 2.569 20 H HA 0.600 5.153 4.556 -0.005 0.000 0.357 20 H C -1.489 173.883 175.328 0.073 0.000 1.153 20 H CA -0.757 55.281 56.048 -0.017 0.000 1.193 20 H CB 1.855 31.697 29.762 0.133 0.000 1.602 20 H HN 0.639 nan 8.280 nan 0.000 0.523 21 D N 2.347 122.804 120.400 0.096 0.000 2.479 21 D HA 0.333 4.970 4.640 -0.005 0.000 0.246 21 D C -1.468 174.890 176.300 0.097 0.000 1.336 21 D CA -0.352 53.735 54.000 0.144 0.000 0.967 21 D CB 1.071 41.980 40.800 0.182 0.000 1.275 21 D HN 0.266 nan 8.370 nan 0.000 0.577 22 V N 2.023 122.000 119.914 0.105 0.000 2.760 22 V HA 0.965 5.082 4.120 -0.005 0.000 0.309 22 V C 0.665 176.798 176.094 0.066 0.000 1.077 22 V CA -0.014 62.333 62.300 0.077 0.000 0.910 22 V CB 1.308 33.183 31.823 0.087 0.000 1.008 22 V HN 0.864 nan 8.190 nan 0.000 0.424 23 G N 4.019 112.844 108.800 0.041 0.000 2.655 23 G HA2 0.007 3.964 3.960 -0.005 0.000 0.680 23 G HA3 0.007 3.964 3.960 -0.005 0.000 0.680 23 G C -1.083 173.832 174.900 0.025 0.000 1.302 23 G CA -0.462 44.654 45.100 0.027 0.000 0.872 23 G HN 0.773 nan 8.290 nan 0.000 0.540 24 E N -0.796 119.410 120.200 0.009 0.000 2.393 24 E HA 0.704 5.051 4.350 -0.005 0.000 0.273 24 E C 0.494 177.093 176.600 -0.001 0.000 0.918 24 E CA -0.231 56.172 56.400 0.005 0.000 0.773 24 E CB 2.101 31.795 29.700 -0.010 0.000 1.275 24 E HN 2.277 nan 8.360 nan 0.000 0.451 25 G N 1.275 110.075 108.800 -0.000 0.000 2.418 25 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.206 25 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.206 25 G C -0.710 174.205 174.900 0.025 0.000 1.202 25 G CA -0.299 44.796 45.100 -0.008 0.000 1.061 25 G HN 0.524 nan 8.290 nan 0.000 0.563 26 Q N 2.804 122.643 119.800 0.064 0.000 2.263 26 Q HA 0.457 4.794 4.340 -0.005 0.000 0.289 26 Q C -1.826 174.230 176.000 0.093 0.000 1.061 26 Q CA -0.648 55.210 55.803 0.093 0.000 0.927 26 Q CB 0.777 29.658 28.738 0.238 0.000 1.154 26 Q HN 0.531 nan 8.270 nan 0.000 0.378 27 P HA 0.098 nan 4.420 nan 0.000 0.279 27 P C -1.130 176.057 177.300 -0.189 0.000 1.239 27 P CA -0.238 62.814 63.100 -0.081 0.000 0.789 27 P CB 1.106 32.750 31.700 -0.094 0.000 0.933 28 V N 4.803 124.631 119.914 -0.143 0.000 2.525 28 V HA 0.296 4.413 4.120 -0.005 0.000 0.299 28 V C 0.146 176.156 176.094 -0.140 0.000 1.034 28 V CA -0.662 61.505 62.300 -0.222 0.000 0.863 28 V CB 1.911 33.577 31.823 -0.261 0.000 0.999 28 V HN 0.388 nan 8.190 nan 0.000 0.423 29 I N 5.813 126.300 120.570 -0.139 0.000 2.336 29 I HA 0.447 4.614 4.170 -0.005 0.000 0.292 29 I C -0.189 175.825 176.117 -0.172 0.000 0.991 29 I CA -0.419 60.811 61.300 -0.117 0.000 1.227 29 I CB 1.447 39.394 38.000 -0.088 0.000 1.366 29 I HN 0.401 nan 8.210 nan 0.000 0.466 30 L N 6.481 127.543 121.223 -0.268 0.000 2.282 30 L HA 0.518 4.855 4.340 -0.005 0.000 0.288 30 L C -0.385 176.375 176.870 -0.184 0.000 1.033 30 L CA -0.557 53.941 54.840 -0.569 0.000 0.807 30 L CB 1.597 42.852 42.059 -1.340 0.000 1.209 30 L HN 0.314 nan 8.230 nan 0.000 0.423 31 I N 2.850 123.452 120.570 0.054 0.000 2.382 31 I HA 0.232 4.399 4.170 -0.005 0.000 0.286 31 I C 0.295 176.682 176.117 0.449 0.000 1.002 31 I CA -0.638 60.767 61.300 0.176 0.000 1.135 31 I CB 1.013 39.015 38.000 0.003 0.000 1.288 31 I HN 0.654 nan 8.210 nan 0.000 0.448 32 H N 4.228 123.635 119.070 0.562 0.000 2.703 32 H HA 0.565 5.117 4.556 -0.006 0.000 0.377 32 H C 0.759 176.204 175.328 0.196 0.000 1.392 32 H CA -0.275 55.950 56.048 0.294 0.000 1.458 32 H CB 0.145 30.002 29.762 0.159 0.000 1.529 32 H HN 0.606 nan 8.280 nan 0.000 0.619 33 G N -1.244 107.770 108.800 0.356 0.000 2.494 33 G HA2 0.332 4.289 3.960 -0.005 0.000 0.270 33 G HA3 0.332 4.289 3.960 -0.005 0.000 0.270 33 G C -0.028 175.008 174.900 0.227 0.000 1.423 33 G CA -0.321 44.979 45.100 0.333 0.000 1.055 33 G HN 1.017 nan 8.290 nan 0.000 0.536 34 S N -1.239 114.550 115.700 0.148 0.000 2.809 34 S HA 0.474 4.941 4.470 -0.005 0.000 0.248 34 S C 0.658 175.507 174.600 0.415 0.000 1.071 34 S CA 0.113 58.301 58.200 -0.020 0.000 1.059 34 S CB 0.272 63.347 63.200 -0.209 0.000 0.923 34 S HN 0.896 nan 8.310 nan 0.000 0.516 35 G N 2.381 111.325 108.800 0.240 0.000 2.580 35 G HA2 0.571 4.528 3.960 -0.005 0.000 0.278 35 G HA3 0.571 4.528 3.960 -0.005 0.000 0.278 35 G C -2.794 171.915 174.900 -0.319 0.000 1.212 35 G CA -1.907 43.244 45.100 0.084 0.000 0.939 35 G HN 0.306 nan 8.290 nan 0.000 0.513 36 P HA 0.151 nan 4.420 nan 0.000 0.271 36 P C 0.785 177.728 177.300 -0.594 0.000 1.220 36 P CA 1.153 63.527 63.100 -1.210 0.000 0.768 36 P CB 1.046 31.912 31.700 -1.391 0.000 0.848 37 G N 1.779 110.401 108.800 -0.296 0.000 2.162 37 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.260 37 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.260 37 G C 0.160 175.028 174.900 -0.054 0.000 0.976 37 G CA 0.058 45.111 45.100 -0.079 0.000 0.655 37 G HN 0.653 nan 8.290 nan 0.000 0.533 38 V N 1.176 121.027 119.914 -0.104 0.000 2.872 38 V HA 0.618 4.735 4.120 -0.005 0.000 0.307 38 V C 0.697 176.713 176.094 -0.129 0.000 1.072 38 V CA 1.196 63.426 62.300 -0.116 0.000 1.148 38 V CB 1.581 33.321 31.823 -0.138 0.000 0.954 38 V HN 1.744 nan 8.190 nan 0.000 0.490 39 S N 3.959 119.578 115.700 -0.134 0.000 2.588 39 S HA 0.706 5.173 4.470 -0.005 0.000 0.269 39 S C 0.493 175.117 174.600 0.039 0.000 1.157 39 S CA -0.173 58.001 58.200 -0.043 0.000 0.824 39 S CB 1.334 64.682 63.200 0.247 0.000 1.126 39 S HN 1.517 nan 8.310 nan 0.000 0.464 40 A N 0.739 123.740 122.820 0.303 0.000 1.908 40 A HA -0.016 4.301 4.320 -0.005 0.000 0.218 40 A C 1.832 179.627 177.584 0.352 0.000 1.181 40 A CA 1.961 54.314 52.037 0.526 0.000 0.627 40 A CB -1.444 17.963 19.000 0.678 0.000 0.818 40 A HN 1.085 nan 8.150 nan 0.000 0.445 41 Y N 0.496 120.873 120.300 0.127 0.000 2.145 41 Y HA -0.066 4.481 4.550 -0.005 0.000 0.286 41 Y C 2.708 178.612 175.900 0.006 0.000 1.145 41 Y CA 1.221 59.286 58.100 -0.057 0.000 1.148 41 Y CB -0.598 37.809 38.460 -0.088 0.000 0.981 41 Y HN 0.310 nan 8.280 nan 0.000 0.507 42 A N 0.225 123.088 122.820 0.073 0.000 1.940 42 A HA -0.257 4.060 4.320 -0.005 0.000 0.219 42 A C 2.164 179.686 177.584 -0.102 0.000 1.176 42 A CA 2.111 54.148 52.037 -0.001 0.000 0.631 42 A CB -0.961 18.088 19.000 0.082 0.000 0.814 42 A HN 0.696 nan 8.150 nan 0.000 0.446 43 N N -1.971 116.593 118.700 -0.227 0.000 2.207 43 N HA -0.119 4.618 4.740 -0.005 0.000 0.182 43 N C 0.900 175.846 175.510 -0.940 0.000 1.020 43 N CA 1.236 53.870 53.050 -0.693 0.000 0.858 43 N CB -0.062 37.824 38.487 -1.002 0.000 0.991 43 N HN 0.759 nan 8.380 nan 0.000 0.427 44 W N 1.384 122.557 121.300 -0.212 0.000 2.991 44 W HA 0.261 4.918 4.660 -0.006 0.000 0.391 44 W C 1.607 177.952 176.519 -0.290 0.000 1.054 44 W CA -0.801 56.412 57.345 -0.220 0.000 1.856 44 W CB 0.228 29.637 29.460 -0.084 0.000 1.132 44 W HN 0.006 nan 8.180 nan 0.000 0.601 45 R N 0.850 121.144 120.500 -0.343 0.000 2.127 45 R HA -0.132 4.205 4.340 -0.005 0.000 0.238 45 R C 1.130 177.315 176.300 -0.192 0.000 1.134 45 R CA 1.319 57.113 56.100 -0.510 0.000 0.975 45 R CB -0.837 28.924 30.300 -0.898 0.000 0.865 45 R HN 0.318 nan 8.270 nan 0.000 0.447 46 L N 0.604 121.747 121.223 -0.133 0.000 2.607 46 L HA 0.155 4.492 4.340 -0.005 0.000 0.228 46 L C 1.199 178.087 176.870 0.029 0.000 1.123 46 L CA 0.300 55.106 54.840 -0.057 0.000 0.890 46 L CB 0.374 42.378 42.059 -0.092 0.000 1.103 46 L HN 0.205 nan 8.230 nan 0.000 0.468 47 T N -0.559 114.051 114.554 0.094 0.000 3.021 47 T HA 0.121 4.468 4.350 -0.005 0.000 0.245 47 T C 1.945 176.737 174.700 0.155 0.000 1.028 47 T CA 0.409 62.630 62.100 0.202 0.000 1.139 47 T CB 0.224 69.330 68.868 0.396 0.000 0.884 47 T HN 0.066 nan 8.240 nan 0.000 0.457 48 I N 1.890 122.536 120.570 0.126 0.000 2.163 48 I HA -0.133 4.034 4.170 -0.005 0.000 0.243 48 I C -0.795 175.377 176.117 0.090 0.000 1.085 48 I CA 1.461 62.821 61.300 0.100 0.000 1.347 48 I CB -1.272 36.787 38.000 0.100 0.000 1.044 48 I HN 0.173 nan 8.210 nan 0.000 0.408 49 P HA -0.201 nan 4.420 nan 0.000 0.216 49 P C 1.458 178.789 177.300 0.051 0.000 1.153 49 P CA 1.995 65.128 63.100 0.055 0.000 0.858 49 P CB -0.019 31.709 31.700 0.047 0.000 0.789 50 A N -1.036 121.834 122.820 0.084 0.000 1.855 50 A HA -0.140 4.177 4.320 -0.005 0.000 0.215 50 A C 2.041 179.725 177.584 0.167 0.000 1.191 50 A CA 1.502 53.607 52.037 0.113 0.000 0.613 50 A CB -1.614 17.468 19.000 0.136 0.000 0.829 50 A HN 0.062 nan 8.150 nan 0.000 0.442 51 L N 0.924 122.265 121.223 0.197 0.000 2.141 51 L HA -0.116 4.221 4.340 -0.005 0.000 0.209 51 L C 2.812 179.843 176.870 0.270 0.000 1.094 51 L CA 2.079 57.099 54.840 0.300 0.000 0.763 51 L CB -0.634 41.575 42.059 0.250 0.000 0.908 51 L HN 0.563 nan 8.230 nan 0.000 0.437 52 S N -1.524 114.256 115.700 0.134 0.000 2.537 52 S HA -0.126 4.340 4.470 -0.005 0.000 0.240 52 S C 1.812 176.383 174.600 -0.049 0.000 0.981 52 S CA 0.531 58.775 58.200 0.072 0.000 0.948 52 S CB -0.338 62.893 63.200 0.051 0.000 0.759 52 S HN 0.291 nan 8.310 nan 0.000 0.531 53 K N 0.294 120.585 120.400 -0.182 0.000 2.366 53 K HA 0.170 4.487 4.320 -0.005 0.000 0.198 53 K C 0.333 176.451 176.600 -0.804 0.000 1.044 53 K CA 0.694 56.653 56.287 -0.545 0.000 0.973 53 K CB -0.276 31.736 32.500 -0.814 0.000 0.767 53 K HN 0.612 nan 8.250 nan 0.000 0.475 54 F N -2.113 117.818 119.950 -0.031 0.000 2.831 54 F HA 0.243 4.767 4.527 -0.005 0.000 0.334 54 F C 0.160 175.611 175.800 -0.582 0.000 1.071 54 F CA -0.636 57.204 58.000 -0.267 0.000 1.172 54 F CB 0.449 39.284 39.000 -0.274 0.000 1.054 54 F HN -0.208 nan 8.300 nan 0.000 0.572 55 Y N -0.641 119.757 120.300 0.163 0.000 2.638 55 Y HA 0.497 5.044 4.550 -0.005 0.000 0.339 55 Y C -0.023 175.902 175.900 0.042 0.000 1.084 55 Y CA -1.961 56.197 58.100 0.097 0.000 1.068 55 Y CB 1.115 39.640 38.460 0.109 0.000 1.294 55 Y HN -0.344 nan 8.280 nan 0.000 0.480 56 R N 1.530 122.144 120.500 0.191 0.000 2.198 56 R HA 0.615 4.952 4.340 -0.005 0.000 0.339 56 R C -1.907 174.452 176.300 0.099 0.000 1.020 56 R CA -0.314 55.848 56.100 0.104 0.000 0.864 56 R CB 0.339 30.676 30.300 0.061 0.000 1.105 56 R HN 0.523 nan 8.270 nan 0.000 0.463 57 V N 7.298 127.269 119.914 0.095 0.000 2.370 57 V HA 0.359 4.476 4.120 -0.005 0.000 0.279 57 V C 0.181 176.323 176.094 0.080 0.000 1.029 57 V CA -0.567 61.773 62.300 0.066 0.000 0.870 57 V CB 1.344 33.209 31.823 0.071 0.000 0.984 57 V HN 0.696 nan 8.190 nan 0.000 0.451 58 I N 4.190 124.792 120.570 0.053 0.000 2.362 58 I HA 0.719 4.886 4.170 -0.005 0.000 0.289 58 I C 0.194 176.369 176.117 0.097 0.000 0.994 58 I CA -0.399 60.973 61.300 0.120 0.000 1.158 58 I CB 1.798 39.847 38.000 0.081 0.000 1.315 58 I HN 0.670 nan 8.210 nan 0.000 0.451 59 A N 9.009 131.963 122.820 0.222 0.000 2.545 59 A HA 0.716 5.033 4.320 -0.005 0.000 0.300 59 A C -2.798 175.045 177.584 0.432 0.000 1.252 59 A CA -1.353 50.835 52.037 0.251 0.000 0.753 59 A CB 0.648 19.801 19.000 0.255 0.000 1.144 59 A HN 0.356 nan 8.150 nan 0.000 0.457 60 P HA 0.431 nan 4.420 nan 0.000 0.287 60 P C -1.257 176.333 177.300 0.484 0.000 1.279 60 P CA -0.356 62.976 63.100 0.386 0.000 0.867 60 P CB 1.615 33.417 31.700 0.171 0.000 1.127 61 D N 2.370 123.077 120.400 0.512 0.000 2.313 61 D HA 0.232 4.869 4.640 -0.005 0.000 0.239 61 D C 0.630 177.317 176.300 0.646 0.000 1.142 61 D CA -0.024 54.341 54.000 0.607 0.000 0.847 61 D CB 0.376 41.453 40.800 0.462 0.000 1.082 61 D HN 0.159 nan 8.370 nan 0.000 0.480 62 M N 1.259 121.337 119.600 0.797 0.000 2.252 62 M HA 0.012 4.489 4.480 -0.005 0.000 0.333 62 M C 0.576 177.370 176.300 0.823 0.000 1.111 62 M CA -0.384 55.376 55.300 0.766 0.000 1.140 62 M CB 0.498 33.436 32.600 0.563 0.000 1.538 62 M HN 0.098 nan 8.290 nan 0.000 0.448 63 V N 3.826 124.156 119.914 0.694 0.000 2.584 63 V HA 0.284 4.401 4.120 -0.005 0.000 0.303 63 V C 1.222 177.627 176.094 0.519 0.000 1.035 63 V CA 2.007 64.466 62.300 0.265 0.000 1.172 63 V CB 0.177 31.803 31.823 -0.328 0.000 0.896 63 V HN 1.128 nan 8.190 nan 0.000 0.486 64 G N 4.720 113.602 108.800 0.137 0.000 2.213 64 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.226 64 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.226 64 G C -0.214 174.230 174.900 -0.760 0.000 0.992 64 G CA 0.176 45.070 45.100 -0.343 0.000 0.632 64 G HN 0.809 nan 8.290 nan 0.000 0.511 65 F N -0.124 119.811 119.950 -0.024 0.000 2.611 65 F HA 0.664 5.189 4.527 -0.004 0.000 0.324 65 F C 1.336 176.995 175.800 -0.235 0.000 1.061 65 F CA 0.196 58.109 58.000 -0.145 0.000 0.954 65 F CB 1.280 40.307 39.000 0.046 0.000 1.301 65 F HN 0.891 nan 8.300 nan 0.000 0.482 66 G N 0.820 109.499 108.800 -0.201 0.000 2.614 66 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.303 66 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.303 66 G C 0.050 174.671 174.900 -0.464 0.000 1.270 66 G CA 0.617 45.584 45.100 -0.223 0.000 0.988 66 G HN 0.566 nan 8.290 nan 0.000 0.551 67 F N 2.097 122.157 119.950 0.184 0.000 2.641 67 F HA 0.369 4.893 4.527 -0.005 0.000 0.302 67 F C 1.823 177.696 175.800 0.122 0.000 1.098 67 F CA 0.536 58.641 58.000 0.174 0.000 1.318 67 F CB 0.448 39.567 39.000 0.199 0.000 1.035 67 F HN 0.308 nan 8.300 nan 0.000 0.551 68 T N 0.228 114.910 114.554 0.213 0.000 2.868 68 T HA 0.070 4.417 4.350 -0.005 0.000 0.292 68 T C -0.087 174.654 174.700 0.070 0.000 1.028 68 T CA -0.388 61.824 62.100 0.186 0.000 1.059 68 T CB 0.484 69.503 68.868 0.252 0.000 0.991 68 T HN -0.090 nan 8.240 nan 0.000 0.531 69 D N 1.460 121.884 120.400 0.041 0.000 2.423 69 D HA 0.129 4.766 4.640 -0.005 0.000 0.238 69 D C 0.353 176.597 176.300 -0.094 0.000 1.142 69 D CA 0.435 54.425 54.000 -0.018 0.000 0.884 69 D CB 0.466 41.252 40.800 -0.024 0.000 1.199 69 D HN 0.262 nan 8.370 nan 0.000 0.438 70 R N 2.447 122.896 120.500 -0.086 0.000 2.505 70 R HA 0.290 4.627 4.340 -0.005 0.000 0.284 70 R C -2.200 174.054 176.300 -0.076 0.000 1.324 70 R CA -1.530 54.518 56.100 -0.087 0.000 1.432 70 R CB 0.823 31.079 30.300 -0.073 0.000 1.107 70 R HN 0.251 nan 8.270 nan 0.000 0.587 71 P HA -0.141 nan 4.420 nan 0.000 0.264 71 P C -0.355 176.939 177.300 -0.010 0.000 1.183 71 P CA 0.093 63.149 63.100 -0.074 0.000 0.763 71 P CB 0.565 32.215 31.700 -0.083 0.000 0.807 72 E N 3.091 123.289 120.200 -0.004 0.000 2.417 72 E HA -0.089 4.258 4.350 -0.005 0.000 0.261 72 E C 0.027 176.622 176.600 -0.008 0.000 1.000 72 E CA 0.159 56.558 56.400 -0.002 0.000 0.919 72 E CB -0.540 29.157 29.700 -0.006 0.000 0.955 72 E HN 0.426 nan 8.360 nan 0.000 0.455 73 N N 2.009 120.700 118.700 -0.015 0.000 2.741 73 N HA -0.309 4.428 4.740 -0.005 0.000 0.251 73 N C -0.913 174.533 175.510 -0.106 0.000 1.112 73 N CA 0.213 53.233 53.050 -0.050 0.000 0.750 73 N CB -1.250 37.204 38.487 -0.055 0.000 1.119 73 N HN 0.503 nan 8.380 nan 0.000 0.561 74 Y N 2.122 122.256 120.300 -0.275 0.000 2.597 74 Y HA 0.092 4.639 4.550 -0.006 0.000 0.336 74 Y C 0.666 176.203 175.900 -0.605 0.000 1.216 74 Y CA 0.086 57.895 58.100 -0.486 0.000 1.463 74 Y CB 0.414 38.444 38.460 -0.716 0.000 1.303 74 Y HN 0.084 nan 8.280 nan 0.000 0.576 75 N N 5.003 123.053 118.700 -1.084 0.000 2.558 75 N HA 0.134 4.871 4.740 -0.005 0.000 0.233 75 N C -1.910 173.057 175.510 -0.906 0.000 1.038 75 N CA -0.285 52.305 53.050 -0.767 0.000 0.934 75 N CB -0.251 37.910 38.487 -0.543 0.000 1.175 75 N HN 0.417 nan 8.380 nan 0.000 0.512 76 Y N 1.744 121.750 120.300 -0.489 0.000 2.442 76 Y HA 0.295 4.842 4.550 -0.004 0.000 0.330 76 Y C 0.987 176.462 175.900 -0.708 0.000 1.129 76 Y CA 0.005 57.689 58.100 -0.693 0.000 1.365 76 Y CB 0.721 38.812 38.460 -0.614 0.000 1.233 76 Y HN 0.537 nan 8.280 nan 0.000 0.529 77 S N 1.264 116.523 115.700 -0.734 0.000 2.595 77 S HA 0.266 4.733 4.470 -0.005 0.000 0.270 77 S C 0.304 174.922 174.600 0.029 0.000 1.145 77 S CA -1.164 56.890 58.200 -0.244 0.000 0.825 77 S CB 1.549 64.677 63.200 -0.120 0.000 1.107 77 S HN 0.675 nan 8.310 nan 0.000 0.461 78 K N 0.475 121.091 120.400 0.361 0.000 2.044 78 K HA -0.186 4.131 4.320 -0.005 0.000 0.210 78 K C 0.981 177.775 176.600 0.323 0.000 1.049 78 K CA 2.305 58.880 56.287 0.480 0.000 0.927 78 K CB -0.478 32.235 32.500 0.356 0.000 0.713 78 K HN 0.648 nan 8.250 nan 0.000 0.443 79 D N -0.036 120.476 120.400 0.186 0.000 2.144 79 D HA -0.089 4.548 4.640 -0.005 0.000 0.200 79 D C 1.985 178.359 176.300 0.122 0.000 0.978 79 D CA 1.025 55.111 54.000 0.143 0.000 0.833 79 D CB -0.057 40.793 40.800 0.084 0.000 0.961 79 D HN 0.174 nan 8.370 nan 0.000 0.470 80 S N -0.026 115.684 115.700 0.016 0.000 2.383 80 S HA -0.112 4.355 4.470 -0.005 0.000 0.227 80 S C 1.717 176.401 174.600 0.140 0.000 1.026 80 S CA 0.430 58.608 58.200 -0.037 0.000 0.981 80 S CB -0.052 62.966 63.200 -0.302 0.000 0.818 80 S HN 0.392 nan 8.310 nan 0.000 0.472 81 W N 1.342 122.804 121.300 0.271 0.000 2.388 81 W HA 0.032 4.691 4.660 -0.002 0.000 0.294 81 W C 2.169 178.814 176.519 0.211 0.000 1.212 81 W CA 0.148 57.675 57.345 0.304 0.000 1.271 81 W CB -1.137 28.502 29.460 0.297 0.000 1.126 81 W HN 0.117 nan 8.180 nan 0.000 0.535 82 V N 0.651 120.789 119.914 0.373 0.000 2.343 82 V HA -0.275 3.842 4.120 -0.005 0.000 0.247 82 V C 1.966 178.172 176.094 0.187 0.000 1.051 82 V CA 2.120 64.570 62.300 0.250 0.000 1.036 82 V CB -0.795 31.184 31.823 0.261 0.000 0.654 82 V HN -0.033 nan 8.190 nan 0.000 0.451 83 D N -1.227 119.296 120.400 0.205 0.000 2.144 83 D HA -0.186 4.451 4.640 -0.005 0.000 0.199 83 D C 2.004 178.405 176.300 0.168 0.000 0.984 83 D CA 1.489 55.575 54.000 0.144 0.000 0.834 83 D CB -0.311 40.571 40.800 0.138 0.000 0.955 83 D HN 0.627 nan 8.370 nan 0.000 0.465 84 H N 0.302 119.456 119.070 0.139 0.000 2.326 84 H HA -0.027 4.526 4.556 -0.004 0.000 0.301 84 H C 2.356 177.732 175.328 0.080 0.000 1.081 84 H CA 0.671 56.803 56.048 0.140 0.000 1.334 84 H CB 0.091 30.007 29.762 0.257 0.000 1.385 84 H HN 0.054 nan 8.280 nan 0.000 0.504 85 I N 0.875 121.477 120.570 0.053 0.000 2.163 85 I HA -0.296 3.871 4.170 -0.005 0.000 0.243 85 I C 2.284 178.325 176.117 -0.127 0.000 1.085 85 I CA 0.776 62.027 61.300 -0.082 0.000 1.347 85 I CB -0.163 37.825 38.000 -0.021 0.000 1.044 85 I HN 0.348 nan 8.210 nan 0.000 0.408 86 I N 0.960 121.440 120.570 -0.150 0.000 2.286 86 I HA -0.177 3.990 4.170 -0.005 0.000 0.248 86 I C 2.688 178.705 176.117 -0.167 0.000 1.115 86 I CA 1.685 62.826 61.300 -0.264 0.000 1.392 86 I CB -1.928 35.739 38.000 -0.555 0.000 1.065 86 I HN 0.246 nan 8.210 nan 0.000 0.418 87 G N 1.017 109.767 108.800 -0.083 0.000 2.422 87 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.218 87 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.218 87 G C 1.823 176.679 174.900 -0.074 0.000 1.146 87 G CA 0.428 45.508 45.100 -0.033 0.000 0.769 87 G HN 0.343 nan 8.290 nan 0.000 0.547 88 I N 0.281 120.772 120.570 -0.132 0.000 2.252 88 I HA -0.164 4.003 4.170 -0.005 0.000 0.245 88 I C 2.939 178.951 176.117 -0.174 0.000 1.102 88 I CA 1.030 62.212 61.300 -0.198 0.000 1.385 88 I CB -0.184 37.649 38.000 -0.278 0.000 1.064 88 I HN 0.167 nan 8.210 nan 0.000 0.414 89 M N 0.124 119.634 119.600 -0.151 0.000 2.117 89 M HA -0.219 4.258 4.480 -0.005 0.000 0.262 89 M C 1.814 178.050 176.300 -0.107 0.000 1.065 89 M CA 1.696 56.919 55.300 -0.128 0.000 1.114 89 M CB -0.523 32.000 32.600 -0.129 0.000 1.361 89 M HN 0.163 nan 8.290 nan 0.000 0.408 90 D N 0.688 121.027 120.400 -0.102 0.000 2.097 90 D HA -0.106 4.531 4.640 -0.005 0.000 0.195 90 D C 2.011 178.272 176.300 -0.064 0.000 0.989 90 D CA 1.718 55.674 54.000 -0.074 0.000 0.827 90 D CB -0.306 40.456 40.800 -0.063 0.000 0.966 90 D HN 0.337 nan 8.370 nan 0.000 0.456 91 A N 0.279 123.053 122.820 -0.076 0.000 1.978 91 A HA -0.101 4.216 4.320 -0.005 0.000 0.220 91 A C 2.113 179.651 177.584 -0.077 0.000 1.170 91 A CA 0.941 52.934 52.037 -0.072 0.000 0.636 91 A CB -0.548 18.396 19.000 -0.092 0.000 0.810 91 A HN 0.261 nan 8.150 nan 0.000 0.448 92 L N -1.203 119.962 121.223 -0.097 0.000 2.628 92 L HA 0.125 4.462 4.340 -0.005 0.000 0.229 92 L C 0.682 177.523 176.870 -0.048 0.000 1.137 92 L CA 0.022 54.817 54.840 -0.075 0.000 0.909 92 L CB 0.098 42.096 42.059 -0.101 0.000 1.137 92 L HN 0.347 nan 8.230 nan 0.000 0.470 93 E N 1.402 121.573 120.200 -0.048 0.000 2.586 93 E HA -0.230 4.117 4.350 -0.005 0.000 0.259 93 E C -0.295 176.279 176.600 -0.043 0.000 1.107 93 E CA 0.385 56.762 56.400 -0.038 0.000 0.754 93 E CB -0.710 28.976 29.700 -0.024 0.000 1.335 93 E HN 0.208 nan 8.360 nan 0.000 0.411 94 I N 1.618 122.154 120.570 -0.058 0.000 2.281 94 I HA 0.073 4.240 4.170 -0.005 0.000 0.293 94 I C 1.720 177.796 176.117 -0.068 0.000 1.085 94 I CA 0.149 61.409 61.300 -0.066 0.000 1.257 94 I CB 0.661 38.614 38.000 -0.079 0.000 1.430 94 I HN 0.093 nan 8.210 nan 0.000 0.489 95 E N 4.425 124.590 120.200 -0.059 0.000 2.112 95 E HA -0.040 4.307 4.350 -0.005 0.000 0.190 95 E C 0.622 177.189 176.600 -0.055 0.000 0.979 95 E CA 0.832 57.203 56.400 -0.049 0.000 0.814 95 E CB 0.527 30.205 29.700 -0.037 0.000 0.762 95 E HN 0.419 nan 8.360 nan 0.000 0.460 96 K N -0.367 119.985 120.400 -0.079 0.000 2.543 96 K HA 0.591 4.908 4.320 -0.005 0.000 0.255 96 K C -1.993 174.510 176.600 -0.161 0.000 0.934 96 K CA -0.445 55.784 56.287 -0.097 0.000 0.810 96 K CB 2.119 34.568 32.500 -0.086 0.000 1.315 96 K HN 0.035 nan 8.250 nan 0.000 0.433 97 A N 2.320 125.030 122.820 -0.183 0.000 2.609 97 A HA 0.547 4.864 4.320 -0.005 0.000 0.291 97 A C -1.644 175.774 177.584 -0.276 0.000 1.096 97 A CA -0.808 51.060 52.037 -0.280 0.000 0.684 97 A CB 0.874 19.758 19.000 -0.194 0.000 1.282 97 A HN 0.736 nan 8.150 nan 0.000 0.412 98 H N -0.096 118.791 119.070 -0.306 0.000 2.547 98 H HA 0.622 5.175 4.556 -0.005 0.000 0.362 98 H C -0.599 174.582 175.328 -0.245 0.000 1.181 98 H CA -0.030 55.791 56.048 -0.378 0.000 1.376 98 H CB 0.931 30.084 29.762 -1.015 0.000 1.488 98 H HN 0.483 nan 8.280 nan 0.000 0.583 99 I N 1.612 122.215 120.570 0.053 0.000 2.533 99 I HA 0.145 4.312 4.170 -0.005 0.000 0.290 99 I C -0.604 175.586 176.117 0.122 0.000 1.056 99 I CA -0.842 60.483 61.300 0.041 0.000 1.057 99 I CB 2.374 40.395 38.000 0.036 0.000 1.240 99 I HN 0.089 nan 8.210 nan 0.000 0.423 100 V N 4.662 124.610 119.914 0.057 0.000 2.334 100 V HA 0.573 4.690 4.120 -0.005 0.000 0.281 100 V C 0.439 176.583 176.094 0.082 0.000 1.016 100 V CA -0.424 61.924 62.300 0.080 0.000 0.832 100 V CB 1.389 33.187 31.823 -0.042 0.000 0.999 100 V HN 0.901 nan 8.190 nan 0.000 0.439 101 G N 2.930 111.823 108.800 0.154 0.000 2.422 101 G HA2 0.435 4.392 3.960 -0.005 0.000 0.317 101 G HA3 0.435 4.392 3.960 -0.005 0.000 0.317 101 G C -0.600 174.438 174.900 0.230 0.000 1.210 101 G CA -0.577 44.626 45.100 0.172 0.000 0.930 101 G HN 0.613 nan 8.290 nan 0.000 0.468 102 N N 2.073 120.958 118.700 0.309 0.000 2.426 102 N HA 0.512 5.249 4.740 -0.005 0.000 0.257 102 N C 0.988 176.572 175.510 0.123 0.000 1.002 102 N CA 0.821 53.977 53.050 0.177 0.000 0.942 102 N CB 1.178 39.699 38.487 0.057 0.000 1.112 102 N HN 1.022 nan 8.380 nan 0.000 0.499 103 A N 3.799 126.669 122.820 0.084 0.000 5.175 103 A HA -0.386 3.931 4.320 -0.005 0.000 0.332 103 A C 1.528 179.255 177.584 0.237 0.000 1.800 103 A CA 1.748 53.888 52.037 0.172 0.000 0.707 103 A CB -2.024 17.103 19.000 0.211 0.000 1.405 103 A HN 0.849 nan 8.150 nan 0.000 0.388 104 F N 1.755 121.779 119.950 0.123 0.000 2.063 104 F HA -0.088 4.436 4.527 -0.006 0.000 0.298 104 F C 2.374 178.195 175.800 0.034 0.000 1.105 104 F CA 3.219 61.271 58.000 0.087 0.000 1.215 104 F CB -1.034 37.975 39.000 0.015 0.000 0.972 104 F HN 0.721 nan 8.300 nan 0.000 0.483 105 G N -0.799 107.982 108.800 -0.031 0.000 2.448 105 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.219 105 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.219 105 G C 1.880 176.747 174.900 -0.055 0.000 1.127 105 G CA 0.655 45.665 45.100 -0.150 0.000 0.766 105 G HN 0.710 nan 8.290 nan 0.000 0.552 106 G N 0.704 109.528 108.800 0.041 0.000 2.408 106 G HA2 0.096 4.053 3.960 -0.005 0.000 0.217 106 G HA3 0.096 4.053 3.960 -0.005 0.000 0.217 106 G C 1.720 176.652 174.900 0.053 0.000 1.150 106 G CA 1.233 46.375 45.100 0.071 0.000 0.776 106 G HN 0.522 nan 8.290 nan 0.000 0.542 107 G N 0.885 109.708 108.800 0.039 0.000 2.408 107 G HA2 -0.106 3.851 3.960 -0.005 0.000 0.217 107 G HA3 -0.106 3.851 3.960 -0.005 0.000 0.217 107 G C 1.773 176.681 174.900 0.014 0.000 1.150 107 G CA 0.590 45.727 45.100 0.061 0.000 0.776 107 G HN 0.412 nan 8.290 nan 0.000 0.542 108 L N 0.582 121.740 121.223 -0.108 0.000 2.093 108 L HA -0.018 4.319 4.340 -0.005 0.000 0.208 108 L C 3.392 180.266 176.870 0.006 0.000 1.085 108 L CA 0.877 55.669 54.840 -0.080 0.000 0.755 108 L CB -0.450 41.462 42.059 -0.245 0.000 0.904 108 L HN 0.305 nan 8.230 nan 0.000 0.435 109 A N 0.640 123.463 122.820 0.005 0.000 1.877 109 A HA -0.191 4.126 4.320 -0.005 0.000 0.216 109 A C 2.218 179.845 177.584 0.071 0.000 1.186 109 A CA 1.549 53.612 52.037 0.043 0.000 0.620 109 A CB -0.642 18.391 19.000 0.055 0.000 0.822 109 A HN 0.322 nan 8.150 nan 0.000 0.443 110 I N -0.246 120.368 120.570 0.074 0.000 2.163 110 I HA -0.305 3.862 4.170 -0.005 0.000 0.243 110 I C 2.973 179.145 176.117 0.092 0.000 1.085 110 I CA 1.169 62.520 61.300 0.084 0.000 1.347 110 I CB -0.347 37.706 38.000 0.088 0.000 1.044 110 I HN 0.367 nan 8.210 nan 0.000 0.408 111 A N 0.096 122.975 122.820 0.099 0.000 1.933 111 A HA -0.191 4.126 4.320 -0.005 0.000 0.218 111 A C 2.358 180.026 177.584 0.140 0.000 1.175 111 A CA 2.358 54.466 52.037 0.117 0.000 0.628 111 A CB -0.983 18.099 19.000 0.137 0.000 0.814 111 A HN 0.401 nan 8.150 nan 0.000 0.444 112 T N 0.109 114.751 114.554 0.146 0.000 2.812 112 T HA 0.055 4.402 4.350 -0.005 0.000 0.264 112 T C 2.219 177.034 174.700 0.192 0.000 1.042 112 T CA 1.341 63.561 62.100 0.200 0.000 1.140 112 T CB -0.376 68.570 68.868 0.131 0.000 0.870 112 T HN 0.577 nan 8.240 nan 0.000 0.445 113 A N 0.995 123.891 122.820 0.128 0.000 1.972 113 A HA 0.061 4.378 4.320 -0.005 0.000 0.219 113 A C 2.240 179.876 177.584 0.087 0.000 1.169 113 A CA 1.062 53.163 52.037 0.107 0.000 0.635 113 A CB -0.705 18.349 19.000 0.090 0.000 0.810 113 A HN 0.469 nan 8.150 nan 0.000 0.446 114 L N -1.663 119.607 121.223 0.078 0.000 2.095 114 L HA -0.055 4.282 4.340 -0.005 0.000 0.204 114 L C 2.803 179.673 176.870 -0.001 0.000 1.080 114 L CA 1.061 55.927 54.840 0.044 0.000 0.759 114 L CB -0.303 41.785 42.059 0.049 0.000 0.914 114 L HN 0.307 nan 8.230 nan 0.000 0.439 115 R N -1.321 119.173 120.500 -0.010 0.000 2.173 115 R HA 0.002 4.339 4.340 -0.005 0.000 0.208 115 R C 0.023 176.047 176.300 -0.461 0.000 1.035 115 R CA 0.665 56.637 56.100 -0.213 0.000 1.004 115 R CB 0.298 30.479 30.300 -0.200 0.000 0.917 115 R HN 0.222 nan 8.270 nan 0.000 0.462 116 Y N -0.567 119.751 120.300 0.031 0.000 2.473 116 Y HA 0.197 4.743 4.550 -0.006 0.000 0.345 116 Y C 1.123 177.035 175.900 0.019 0.000 0.932 116 Y CA -0.469 57.644 58.100 0.022 0.000 1.124 116 Y CB 1.066 39.538 38.460 0.021 0.000 1.162 116 Y HN -0.107 nan 8.280 nan 0.000 0.629 117 S N 1.080 116.834 115.700 0.091 0.000 2.387 117 S HA -0.234 4.233 4.470 -0.005 0.000 0.230 117 S C 2.179 176.821 174.600 0.070 0.000 1.035 117 S CA 2.266 60.509 58.200 0.071 0.000 1.014 117 S CB 0.064 63.287 63.200 0.038 0.000 0.836 117 S HN 0.749 nan 8.310 nan 0.000 0.466 118 E N 0.491 120.734 120.200 0.072 0.000 2.409 118 E HA -0.104 4.243 4.350 -0.005 0.000 0.198 118 E C 1.400 178.029 176.600 0.049 0.000 1.024 118 E CA 0.598 57.031 56.400 0.054 0.000 0.861 118 E CB -0.310 29.420 29.700 0.051 0.000 0.788 118 E HN 0.439 nan 8.360 nan 0.000 0.521 119 R N 0.637 121.182 120.500 0.075 0.000 2.312 119 R HA 0.256 4.593 4.340 -0.005 0.000 0.205 119 R C 0.239 176.544 176.300 0.007 0.000 0.904 119 R CA 0.046 56.166 56.100 0.034 0.000 1.052 119 R CB 0.557 30.878 30.300 0.035 0.000 1.014 119 R HN 0.016 nan 8.270 nan 0.000 0.503 120 V N 1.555 121.489 119.914 0.033 0.000 2.459 120 V HA 0.160 4.277 4.120 -0.005 0.000 0.295 120 V C 0.490 176.603 176.094 0.032 0.000 1.029 120 V CA -0.657 61.660 62.300 0.028 0.000 0.874 120 V CB 2.449 34.310 31.823 0.063 0.000 0.985 120 V HN -0.029 nan 8.190 nan 0.000 0.438 121 D N 3.308 123.724 120.400 0.026 0.000 2.556 121 D HA 0.222 4.859 4.640 -0.005 0.000 0.260 121 D C 0.648 177.048 176.300 0.168 0.000 1.329 121 D CA 0.193 54.237 54.000 0.074 0.000 1.088 121 D CB 0.714 41.512 40.800 -0.003 0.000 0.925 121 D HN 0.435 nan 8.370 nan 0.000 0.247 122 R N -0.105 120.592 120.500 0.328 0.000 2.536 122 R HA 0.563 4.900 4.340 -0.005 0.000 0.279 122 R C -0.211 176.272 176.300 0.305 0.000 1.001 122 R CA -0.370 55.852 56.100 0.202 0.000 1.027 122 R CB 1.876 32.082 30.300 -0.157 0.000 1.096 122 R HN 0.323 nan 8.270 nan 0.000 0.502 123 M N 1.373 121.198 119.600 0.376 0.000 2.530 123 M HA 0.406 4.883 4.480 -0.005 0.000 0.307 123 M C -1.128 175.340 176.300 0.279 0.000 1.161 123 M CA -1.042 54.440 55.300 0.303 0.000 0.903 123 M CB 2.707 35.414 32.600 0.180 0.000 1.711 123 M HN 0.207 nan 8.290 nan 0.000 0.451 124 V N 4.298 124.328 119.914 0.193 0.000 2.444 124 V HA 0.513 4.630 4.120 -0.005 0.000 0.294 124 V C -0.791 175.351 176.094 0.079 0.000 1.022 124 V CA -0.587 61.730 62.300 0.028 0.000 0.850 124 V CB 1.853 33.669 31.823 -0.012 0.000 0.992 124 V HN 0.682 nan 8.190 nan 0.000 0.426 125 L N 6.144 127.395 121.223 0.048 0.000 2.316 125 L HA 0.637 4.974 4.340 -0.005 0.000 0.280 125 L C -0.482 176.445 176.870 0.096 0.000 1.006 125 L CA -0.359 54.533 54.840 0.086 0.000 0.836 125 L CB 1.507 43.610 42.059 0.073 0.000 1.221 125 L HN 0.539 nan 8.230 nan 0.000 0.418 126 M N 2.235 121.907 119.600 0.120 0.000 2.149 126 M HA 0.415 4.892 4.480 -0.005 0.000 0.342 126 M C 1.058 177.347 176.300 -0.018 0.000 1.068 126 M CA -0.439 54.908 55.300 0.080 0.000 0.991 126 M CB 1.683 34.344 32.600 0.102 0.000 1.596 126 M HN 0.740 nan 8.290 nan 0.000 0.439 127 G N 2.434 111.177 108.800 -0.094 0.000 2.450 127 G HA2 -0.153 3.804 3.960 -0.005 0.000 0.302 127 G HA3 -0.153 3.804 3.960 -0.005 0.000 0.302 127 G C 0.239 175.175 174.900 0.061 0.000 0.957 127 G CA 0.434 45.423 45.100 -0.184 0.000 1.005 127 G HN 1.052 nan 8.290 nan 0.000 0.514 128 A N -0.442 122.443 122.820 0.109 0.000 2.407 128 A HA 0.817 5.134 4.320 -0.005 0.000 0.248 128 A C 1.029 178.727 177.584 0.190 0.000 1.082 128 A CA 0.679 52.801 52.037 0.141 0.000 0.785 128 A CB 0.592 19.666 19.000 0.124 0.000 1.020 128 A HN 2.053 nan 8.150 nan 0.000 0.489 129 A N 0.314 123.270 122.820 0.227 0.000 2.280 129 A HA 0.657 4.974 4.320 -0.005 0.000 0.268 129 A C 1.279 179.003 177.584 0.233 0.000 1.111 129 A CA 0.437 52.657 52.037 0.305 0.000 0.814 129 A CB 0.205 19.391 19.000 0.309 0.000 1.093 129 A HN 2.515 nan 8.150 nan 0.000 0.498 130 G N -1.684 107.261 108.800 0.242 0.000 2.901 130 G HA2 0.111 4.068 3.960 -0.005 0.000 0.194 130 G HA3 0.111 4.068 3.960 -0.005 0.000 0.194 130 G C 0.362 175.368 174.900 0.175 0.000 1.020 130 G CA 0.843 46.051 45.100 0.180 0.000 0.787 130 G HN 1.947 nan 8.290 nan 0.000 0.477 131 T N -1.044 113.647 114.554 0.228 0.000 2.924 131 T HA 0.738 5.085 4.350 -0.005 0.000 0.291 131 T C -0.378 174.463 174.700 0.235 0.000 1.045 131 T CA -0.708 61.514 62.100 0.205 0.000 1.015 131 T CB 2.247 71.230 68.868 0.192 0.000 1.103 131 T HN 0.311 nan 8.240 nan 0.000 0.496 132 R N 1.486 122.071 120.500 0.141 0.000 2.216 132 R HA 0.534 4.871 4.340 -0.005 0.000 0.332 132 R C -0.812 175.562 176.300 0.122 0.000 1.056 132 R CA -0.474 55.654 56.100 0.046 0.000 0.901 132 R CB 0.163 30.476 30.300 0.022 0.000 1.039 132 R HN 0.699 nan 8.270 nan 0.000 0.456 133 F N -1.055 118.917 119.950 0.036 0.000 2.588 133 F HA 0.409 4.933 4.527 -0.005 0.000 0.314 133 F C -0.547 175.260 175.800 0.011 0.000 1.069 133 F CA -1.722 56.288 58.000 0.016 0.000 0.931 133 F CB 0.968 39.974 39.000 0.010 0.000 1.260 133 F HN 0.179 nan 8.300 nan 0.000 0.465 134 D N 2.284 122.789 120.400 0.175 0.000 2.458 134 D HA 0.064 4.701 4.640 -0.005 0.000 0.243 134 D C 0.094 176.459 176.300 0.108 0.000 1.146 134 D CA 0.159 54.200 54.000 0.068 0.000 0.877 134 D CB 1.948 42.791 40.800 0.073 0.000 1.176 134 D HN 0.614 nan 8.370 nan 0.000 0.461 135 V N 3.437 123.337 119.914 -0.024 0.000 2.752 135 V HA -0.021 4.096 4.120 -0.005 0.000 0.306 135 V C 0.525 176.665 176.094 0.076 0.000 1.099 135 V CA 0.501 62.801 62.300 0.001 0.000 1.240 135 V CB 0.405 32.221 31.823 -0.012 0.000 0.887 135 V HN 0.748 nan 8.190 nan 0.000 0.499 136 T N 2.720 117.332 114.554 0.095 0.000 2.934 136 T HA 0.387 4.734 4.350 -0.005 0.000 0.283 136 T C 0.792 175.495 174.700 0.006 0.000 1.005 136 T CA 0.031 62.159 62.100 0.046 0.000 1.041 136 T CB 1.513 70.389 68.868 0.012 0.000 1.042 136 T HN 0.739 nan 8.240 nan 0.000 0.505 137 E N 1.405 121.607 120.200 0.004 0.000 2.150 137 E HA 0.018 4.365 4.350 -0.005 0.000 0.193 137 E C 2.131 178.727 176.600 -0.006 0.000 0.985 137 E CA 1.864 58.270 56.400 0.009 0.000 0.814 137 E CB -1.066 28.642 29.700 0.013 0.000 0.752 137 E HN 0.873 nan 8.360 nan 0.000 0.466 138 G N 0.743 109.518 108.800 -0.041 0.000 2.421 138 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.216 138 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.216 138 G C 1.485 176.320 174.900 -0.109 0.000 1.171 138 G CA 0.944 46.001 45.100 -0.072 0.000 0.775 138 G HN 0.374 nan 8.290 nan 0.000 0.543 139 L N 1.077 122.190 121.223 -0.184 0.000 2.093 139 L HA 0.091 4.428 4.340 -0.005 0.000 0.208 139 L C 2.249 178.981 176.870 -0.230 0.000 1.085 139 L CA 1.984 56.611 54.840 -0.355 0.000 0.755 139 L CB -0.786 40.990 42.059 -0.471 0.000 0.904 139 L HN 0.249 nan 8.230 nan 0.000 0.435 140 N N -0.404 118.266 118.700 -0.051 0.000 2.223 140 N HA -0.131 4.606 4.740 -0.005 0.000 0.185 140 N C 1.763 177.363 175.510 0.149 0.000 1.016 140 N CA 1.388 54.496 53.050 0.097 0.000 0.863 140 N CB -0.101 38.441 38.487 0.092 0.000 0.983 140 N HN 0.468 nan 8.380 nan 0.000 0.429 141 A N -0.318 122.563 122.820 0.103 0.000 1.897 141 A HA -0.014 4.303 4.320 -0.005 0.000 0.215 141 A C 2.372 180.092 177.584 0.227 0.000 1.181 141 A CA 1.269 53.394 52.037 0.147 0.000 0.620 141 A CB -0.764 18.297 19.000 0.102 0.000 0.821 141 A HN 0.147 nan 8.150 nan 0.000 0.443 142 V N -1.720 118.301 119.914 0.177 0.000 2.261 142 V HA -0.251 3.866 4.120 -0.005 0.000 0.246 142 V C 2.350 178.777 176.094 0.556 0.000 1.047 142 V CA 1.746 64.203 62.300 0.261 0.000 1.015 142 V CB -0.914 30.997 31.823 0.146 0.000 0.642 142 V HN 0.787 nan 8.190 nan 0.000 0.446 143 W N 0.547 122.023 121.300 0.292 0.000 2.519 143 W HA 0.131 4.790 4.660 -0.003 0.000 0.266 143 W C 2.231 178.886 176.519 0.226 0.000 1.253 143 W CA 0.965 58.450 57.345 0.233 0.000 1.274 143 W CB -1.086 28.427 29.460 0.088 0.000 1.114 143 W HN 0.356 nan 8.180 nan 0.000 0.596 144 G N -1.485 107.595 108.800 0.467 0.000 3.233 144 G HA2 -0.074 3.883 3.960 -0.005 0.000 0.227 144 G HA3 -0.074 3.883 3.960 -0.005 0.000 0.227 144 G C -0.158 174.955 174.900 0.355 0.000 1.175 144 G CA -0.473 44.829 45.100 0.336 0.000 0.781 144 G HN 0.090 nan 8.290 nan 0.000 0.542 145 Y N 2.056 122.572 120.300 0.360 0.000 2.811 145 Y HA 0.287 4.834 4.550 -0.006 0.000 0.334 145 Y C -0.005 176.042 175.900 0.245 0.000 1.247 145 Y CA 0.516 58.786 58.100 0.283 0.000 1.526 145 Y CB 0.674 39.308 38.460 0.289 0.000 1.284 145 Y HN -0.049 nan 8.280 nan 0.000 0.586 146 T N 8.797 123.044 114.554 -0.510 0.000 2.861 146 T HA 0.334 4.681 4.350 -0.005 0.000 0.287 146 T C -2.773 171.354 174.700 -0.955 0.000 1.003 146 T CA -1.533 60.295 62.100 -0.454 0.000 0.977 146 T CB 1.662 70.420 68.868 -0.182 0.000 0.996 146 T HN 0.423 nan 8.240 nan 0.000 0.448 147 P HA 0.295 nan 4.420 nan 0.000 0.264 147 P C -0.743 176.569 177.300 0.019 0.000 1.193 147 P CA 0.140 63.098 63.100 -0.237 0.000 0.763 147 P CB 0.406 32.156 31.700 0.084 0.000 0.810 148 S N 1.849 117.639 115.700 0.150 0.000 2.715 148 S HA 0.128 4.595 4.470 -0.005 0.000 0.290 148 S C 0.692 175.166 174.600 -0.211 0.000 1.008 148 S CA -0.765 57.344 58.200 -0.152 0.000 0.850 148 S CB -0.285 62.839 63.200 -0.127 0.000 1.059 148 S HN 0.354 nan 8.310 nan 0.000 0.455 149 I N -0.916 119.349 120.570 -0.509 0.000 2.361 149 I HA 0.024 4.191 4.170 -0.005 0.000 0.251 149 I C 2.017 178.072 176.117 -0.104 0.000 1.133 149 I CA 1.172 62.299 61.300 -0.289 0.000 1.413 149 I CB -0.417 37.394 38.000 -0.314 0.000 1.073 149 I HN 0.592 nan 8.210 nan 0.000 0.424 150 E N 1.861 122.000 120.200 -0.101 0.000 2.072 150 E HA -0.129 4.218 4.350 -0.005 0.000 0.190 150 E C 1.929 178.531 176.600 0.003 0.000 0.982 150 E CA 0.979 57.351 56.400 -0.048 0.000 0.803 150 E CB -0.352 29.317 29.700 -0.053 0.000 0.755 150 E HN 0.589 nan 8.360 nan 0.000 0.453 151 N N 0.537 119.254 118.700 0.030 0.000 2.188 151 N HA -0.132 4.605 4.740 -0.005 0.000 0.184 151 N C 1.739 177.388 175.510 0.232 0.000 1.018 151 N CA 0.834 53.950 53.050 0.109 0.000 0.858 151 N CB -0.263 38.243 38.487 0.031 0.000 0.989 151 N HN 0.119 nan 8.380 nan 0.000 0.426 152 M N 1.111 120.871 119.600 0.265 0.000 2.200 152 M HA -0.001 4.476 4.480 -0.005 0.000 0.265 152 M C 1.967 178.264 176.300 -0.006 0.000 1.066 152 M CA 1.290 56.676 55.300 0.143 0.000 1.127 152 M CB -0.237 32.446 32.600 0.139 0.000 1.379 152 M HN 0.004 nan 8.290 nan 0.000 0.420 153 R N -0.356 120.143 120.500 -0.002 0.000 2.091 153 R HA -0.212 4.125 4.340 -0.005 0.000 0.238 153 R C 2.049 178.331 176.300 -0.031 0.000 1.136 153 R CA 2.041 58.120 56.100 -0.035 0.000 0.959 153 R CB -0.581 29.700 30.300 -0.032 0.000 0.856 153 R HN 0.559 nan 8.270 nan 0.000 0.437 154 N N 0.340 119.041 118.700 0.001 0.000 2.120 154 N HA -0.132 4.605 4.740 -0.005 0.000 0.188 154 N C 1.762 177.278 175.510 0.009 0.000 1.024 154 N CA 1.407 54.464 53.050 0.011 0.000 0.852 154 N CB -0.125 38.384 38.487 0.035 0.000 1.003 154 N HN 0.258 nan 8.380 nan 0.000 0.424 155 L N -0.035 121.186 121.223 -0.002 0.000 2.056 155 L HA -0.102 4.234 4.340 -0.005 0.000 0.207 155 L C 2.161 178.962 176.870 -0.114 0.000 1.078 155 L CA 0.774 55.590 54.840 -0.041 0.000 0.749 155 L CB -0.498 41.475 42.059 -0.144 0.000 0.901 155 L HN 0.267 nan 8.230 nan 0.000 0.433 156 L N -0.528 120.581 121.223 -0.190 0.000 2.083 156 L HA -0.217 4.120 4.340 -0.005 0.000 0.209 156 L C 2.203 179.025 176.870 -0.080 0.000 1.083 156 L CA 0.992 55.695 54.840 -0.229 0.000 0.752 156 L CB -0.636 41.293 42.059 -0.217 0.000 0.899 156 L HN 0.274 nan 8.230 nan 0.000 0.433 157 D N 0.357 120.731 120.400 -0.043 0.000 2.144 157 D HA -0.134 4.503 4.640 -0.005 0.000 0.199 157 D C 2.291 178.603 176.300 0.020 0.000 0.984 157 D CA 1.228 55.217 54.000 -0.017 0.000 0.834 157 D CB -0.013 40.775 40.800 -0.021 0.000 0.955 157 D HN 0.331 nan 8.370 nan 0.000 0.465 158 I N -0.088 120.514 120.570 0.053 0.000 2.394 158 I HA -0.238 3.929 4.170 -0.005 0.000 0.251 158 I C 1.955 178.134 176.117 0.104 0.000 1.136 158 I CA 0.620 61.962 61.300 0.071 0.000 1.425 158 I CB -0.076 37.978 38.000 0.091 0.000 1.079 158 I HN -0.117 nan 8.210 nan 0.000 0.425 159 F N 1.010 120.891 119.950 -0.115 0.000 2.259 159 F HA 0.114 4.638 4.527 -0.005 0.000 0.298 159 F C 1.441 177.227 175.800 -0.023 0.000 1.088 159 F CA 0.335 58.272 58.000 -0.106 0.000 1.358 159 F CB -0.291 38.513 39.000 -0.327 0.000 1.040 159 F HN -0.090 nan 8.300 nan 0.000 0.505 160 A N -1.972 120.930 122.820 0.138 0.000 2.330 160 A HA 0.384 4.701 4.320 -0.005 0.000 0.329 160 A C 0.138 177.792 177.584 0.117 0.000 1.135 160 A CA -0.525 51.591 52.037 0.133 0.000 0.817 160 A CB 0.263 19.321 19.000 0.096 0.000 1.269 160 A HN 0.303 nan 8.150 nan 0.000 0.469 161 Y N 0.951 121.277 120.300 0.043 0.000 2.206 161 Y HA 0.042 4.589 4.550 -0.005 0.000 0.292 161 Y C 0.651 176.564 175.900 0.022 0.000 1.123 161 Y CA 1.764 59.881 58.100 0.029 0.000 1.142 161 Y CB 0.223 38.702 38.460 0.032 0.000 1.006 161 Y HN 0.581 nan 8.280 nan 0.000 0.518 162 D N 0.770 121.129 120.400 -0.068 0.000 2.441 162 D HA 0.132 4.769 4.640 -0.005 0.000 0.221 162 D C 0.710 176.957 176.300 -0.090 0.000 1.156 162 D CA -0.012 53.900 54.000 -0.147 0.000 0.896 162 D CB 0.335 41.158 40.800 0.039 0.000 1.028 162 D HN 0.275 nan 8.370 nan 0.000 0.509 163 R N 1.411 121.830 120.500 -0.135 0.000 2.241 163 R HA -0.093 4.244 4.340 -0.005 0.000 0.224 163 R C 1.941 178.206 176.300 -0.058 0.000 1.101 163 R CA 1.001 57.051 56.100 -0.083 0.000 0.995 163 R CB -0.055 30.191 30.300 -0.090 0.000 0.870 163 R HN 0.457 nan 8.270 nan 0.000 0.463 164 S N 0.624 116.292 115.700 -0.055 0.000 2.469 164 S HA -0.061 4.406 4.470 -0.005 0.000 0.238 164 S C 1.833 176.421 174.600 -0.020 0.000 0.998 164 S CA 0.751 58.931 58.200 -0.034 0.000 0.957 164 S CB -0.217 62.967 63.200 -0.026 0.000 0.764 164 S HN 0.286 nan 8.310 nan 0.000 0.514 165 L N 1.171 122.385 121.223 -0.015 0.000 2.395 165 L HA 0.191 4.528 4.340 -0.005 0.000 0.218 165 L C 0.235 177.096 176.870 -0.016 0.000 1.130 165 L CA 0.076 54.915 54.840 -0.003 0.000 0.826 165 L CB -0.226 41.844 42.059 0.020 0.000 0.941 165 L HN 0.197 nan 8.230 nan 0.000 0.451 166 V N 1.302 121.198 119.914 -0.031 0.000 2.338 166 V HA 0.087 4.204 4.120 -0.005 0.000 0.255 166 V C 0.711 176.783 176.094 -0.037 0.000 1.082 166 V CA -0.241 62.032 62.300 -0.045 0.000 0.951 166 V CB 0.063 31.853 31.823 -0.055 0.000 1.102 166 V HN 0.330 nan 8.190 nan 0.000 0.489 167 T N -0.300 114.235 114.554 -0.032 0.000 2.912 167 T HA 0.294 4.641 4.350 -0.005 0.000 0.280 167 T C 0.831 175.515 174.700 -0.027 0.000 0.989 167 T CA -0.750 61.335 62.100 -0.025 0.000 0.995 167 T CB 1.646 70.504 68.868 -0.016 0.000 1.077 167 T HN 0.420 nan 8.240 nan 0.000 0.531 168 D N 0.026 120.411 120.400 -0.024 0.000 2.144 168 D HA -0.121 4.516 4.640 -0.005 0.000 0.199 168 D C 1.746 178.035 176.300 -0.018 0.000 0.984 168 D CA 1.304 55.289 54.000 -0.025 0.000 0.834 168 D CB -0.007 40.779 40.800 -0.024 0.000 0.955 168 D HN 0.868 nan 8.370 nan 0.000 0.465 169 E N 0.261 120.454 120.200 -0.012 0.000 2.047 169 E HA -0.170 4.177 4.350 -0.005 0.000 0.191 169 E C 2.185 178.783 176.600 -0.004 0.000 0.987 169 E CA 0.443 56.841 56.400 -0.003 0.000 0.799 169 E CB -0.039 29.661 29.700 -0.001 0.000 0.752 169 E HN 0.055 nan 8.360 nan 0.000 0.449 170 L N 0.913 122.128 121.223 -0.014 0.000 2.046 170 L HA -0.082 4.255 4.340 -0.005 0.000 0.208 170 L C 2.279 179.128 176.870 -0.035 0.000 1.077 170 L CA 2.206 57.031 54.840 -0.026 0.000 0.747 170 L CB -0.749 41.286 42.059 -0.039 0.000 0.896 170 L HN 0.196 nan 8.230 nan 0.000 0.432 171 A N -0.472 122.327 122.820 -0.034 0.000 1.902 171 A HA -0.248 4.069 4.320 -0.005 0.000 0.217 171 A C 2.548 180.150 177.584 0.030 0.000 1.181 171 A CA 1.808 53.829 52.037 -0.026 0.000 0.623 171 A CB -0.654 18.325 19.000 -0.034 0.000 0.818 171 A HN 0.514 nan 8.150 nan 0.000 0.443 172 R N -0.330 120.188 120.500 0.030 0.000 2.073 172 R HA -0.063 4.274 4.340 -0.005 0.000 0.234 172 R C 2.014 178.381 176.300 0.111 0.000 1.134 172 R CA 1.604 57.753 56.100 0.082 0.000 0.952 172 R CB -0.409 29.916 30.300 0.042 0.000 0.850 172 R HN 0.522 nan 8.270 nan 0.000 0.433 173 L N 0.366 121.616 121.223 0.045 0.000 2.046 173 L HA -0.156 4.181 4.340 -0.005 0.000 0.208 173 L C 2.596 179.462 176.870 -0.006 0.000 1.077 173 L CA 1.059 55.912 54.840 0.021 0.000 0.747 173 L CB -0.356 41.710 42.059 0.012 0.000 0.896 173 L HN 0.134 nan 8.230 nan 0.000 0.432 174 R N -0.834 119.653 120.500 -0.023 0.000 2.153 174 R HA -0.133 4.204 4.340 -0.005 0.000 0.218 174 R C 2.008 178.268 176.300 -0.067 0.000 1.072 174 R CA 0.916 56.964 56.100 -0.086 0.000 0.990 174 R CB -0.971 29.233 30.300 -0.160 0.000 0.889 174 R HN 0.387 nan 8.270 nan 0.000 0.452 175 Y N 2.145 122.399 120.300 -0.077 0.000 2.163 175 Y HA -0.135 4.412 4.550 -0.005 0.000 0.288 175 Y C 1.805 177.687 175.900 -0.031 0.000 1.136 175 Y CA 1.546 59.638 58.100 -0.013 0.000 1.147 175 Y CB -0.134 38.334 38.460 0.014 0.000 0.987 175 Y HN 0.071 nan 8.280 nan 0.000 0.509 176 E N 0.227 120.296 120.200 -0.218 0.000 2.110 176 E HA -0.206 4.141 4.350 -0.005 0.000 0.193 176 E C 2.355 178.761 176.600 -0.324 0.000 0.988 176 E CA 1.043 57.253 56.400 -0.317 0.000 0.804 176 E CB -0.334 29.306 29.700 -0.099 0.000 0.745 176 E HN 0.605 nan 8.360 nan 0.000 0.458 177 A N 1.299 123.973 122.820 -0.243 0.000 1.933 177 A HA -0.191 4.126 4.320 -0.005 0.000 0.218 177 A C 2.289 179.627 177.584 -0.410 0.000 1.175 177 A CA 1.798 53.660 52.037 -0.291 0.000 0.628 177 A CB -0.556 18.350 19.000 -0.156 0.000 0.814 177 A HN 0.330 nan 8.150 nan 0.000 0.444 178 S N 0.296 115.814 115.700 -0.303 0.000 2.453 178 S HA -0.047 4.420 4.470 -0.005 0.000 0.231 178 S C 1.444 175.939 174.600 -0.174 0.000 1.005 178 S CA 1.020 59.099 58.200 -0.201 0.000 0.949 178 S CB -0.712 62.412 63.200 -0.126 0.000 0.774 178 S HN 0.888 nan 8.310 nan 0.000 0.510 179 I N -1.298 119.071 120.570 -0.336 0.000 3.904 179 I HA 0.316 4.483 4.170 -0.005 0.000 0.333 179 I C 0.091 176.050 176.117 -0.262 0.000 1.361 179 I CA -0.802 60.339 61.300 -0.264 0.000 1.116 179 I CB -0.320 37.462 38.000 -0.364 0.000 1.028 179 I HN 0.091 nan 8.210 nan 0.000 0.398 180 Q N 2.524 122.042 119.800 -0.469 0.000 2.474 180 Q HA 0.208 4.545 4.340 -0.005 0.000 0.256 180 Q C -2.135 173.776 176.000 -0.148 0.000 1.048 180 Q CA -1.715 53.799 55.803 -0.481 0.000 0.922 180 Q CB -0.374 27.714 28.738 -1.083 0.000 1.288 180 Q HN 0.124 nan 8.270 nan 0.000 0.484 181 P HA -0.151 nan 4.420 nan 0.000 0.257 181 P C 0.488 177.918 177.300 0.217 0.000 1.162 181 P CA 1.673 64.830 63.100 0.095 0.000 0.762 181 P CB 0.012 31.765 31.700 0.087 0.000 0.753 182 G N 2.303 111.193 108.800 0.150 0.000 2.212 182 G HA2 -0.384 3.573 3.960 -0.005 0.000 0.266 182 G HA3 -0.384 3.573 3.960 -0.005 0.000 0.266 182 G C 0.933 175.907 174.900 0.125 0.000 0.978 182 G CA 0.106 45.275 45.100 0.116 0.000 0.632 182 G HN 0.370 nan 8.290 nan 0.000 0.537 183 F N 0.680 120.586 119.950 -0.074 0.000 2.051 183 F HA 0.003 4.527 4.527 -0.005 0.000 0.296 183 F C 2.837 178.626 175.800 -0.018 0.000 1.122 183 F CA 2.259 60.204 58.000 -0.091 0.000 1.201 183 F CB -0.779 38.137 39.000 -0.140 0.000 0.978 183 F HN 0.310 nan 8.300 nan 0.000 0.472 184 Q N 0.614 120.548 119.800 0.223 0.000 2.124 184 Q HA -0.185 4.152 4.340 -0.005 0.000 0.202 184 Q C 1.813 177.910 176.000 0.162 0.000 0.977 184 Q CA 1.734 57.669 55.803 0.220 0.000 0.850 184 Q CB -0.261 28.580 28.738 0.172 0.000 0.901 184 Q HN 0.375 nan 8.270 nan 0.000 0.429 185 E N -0.410 119.842 120.200 0.088 0.000 2.058 185 E HA -0.167 4.180 4.350 -0.005 0.000 0.194 185 E C 1.979 178.565 176.600 -0.024 0.000 0.997 185 E CA 1.708 58.127 56.400 0.032 0.000 0.801 185 E CB -0.374 29.338 29.700 0.019 0.000 0.746 185 E HN 0.523 nan 8.360 nan 0.000 0.450 186 S N -0.341 115.320 115.700 -0.065 0.000 2.414 186 S HA -0.100 4.367 4.470 -0.005 0.000 0.227 186 S C 1.950 176.390 174.600 -0.265 0.000 1.022 186 S CA 0.401 58.484 58.200 -0.195 0.000 0.958 186 S CB -0.382 62.653 63.200 -0.275 0.000 0.797 186 S HN 0.276 nan 8.310 nan 0.000 0.493 187 F N 3.789 123.583 119.950 -0.260 0.000 2.084 187 F HA -0.034 4.490 4.527 -0.005 0.000 0.296 187 F C 2.681 178.402 175.800 -0.131 0.000 1.111 187 F CA 1.703 59.578 58.000 -0.208 0.000 1.224 187 F CB -0.819 38.168 39.000 -0.022 0.000 0.991 187 F HN 0.382 nan 8.300 nan 0.000 0.471 188 S N -0.700 114.966 115.700 -0.056 0.000 2.419 188 S HA -0.167 4.300 4.470 -0.005 0.000 0.233 188 S C 1.878 176.357 174.600 -0.202 0.000 1.016 188 S CA 1.092 59.230 58.200 -0.103 0.000 0.974 188 S CB -1.175 62.055 63.200 0.050 0.000 0.786 188 S HN 0.493 nan 8.310 nan 0.000 0.492 189 S N -0.338 115.215 115.700 -0.245 0.000 2.556 189 S HA 0.304 4.771 4.470 -0.005 0.000 0.216 189 S C 1.449 175.779 174.600 -0.450 0.000 0.970 189 S CA 0.103 58.151 58.200 -0.254 0.000 0.912 189 S CB -0.152 62.945 63.200 -0.172 0.000 0.790 189 S HN 0.341 nan 8.310 nan 0.000 0.504 190 M N 1.322 120.500 119.600 -0.703 0.000 2.160 190 M HA 0.370 4.847 4.480 -0.005 0.000 0.264 190 M C -0.438 174.950 176.300 -1.520 0.000 1.073 190 M CA 1.242 55.846 55.300 -1.160 0.000 1.142 190 M CB -0.250 31.468 32.600 -1.470 0.000 1.358 190 M HN 0.315 nan 8.290 nan 0.000 0.422 191 F N 0.901 120.322 119.950 -0.882 0.000 2.597 191 F HA 0.444 4.969 4.527 -0.003 0.000 0.336 191 F C -2.232 173.462 175.800 -0.176 0.000 1.432 191 F CA -2.922 54.487 58.000 -0.986 0.000 1.120 191 F CB -0.482 37.631 39.000 -1.477 0.000 1.253 191 F HN 0.031 nan 8.300 nan 0.000 0.546 192 P HA 0.013 nan 4.420 nan 0.000 0.272 192 P C 0.045 177.596 177.300 0.418 0.000 1.230 192 P CA -0.050 63.208 63.100 0.265 0.000 0.788 192 P CB 1.125 32.919 31.700 0.158 0.000 0.949 193 E N 2.091 122.436 120.200 0.243 0.000 2.413 193 E HA 0.104 4.451 4.350 -0.005 0.000 0.263 193 E C -1.622 175.041 176.600 0.106 0.000 1.015 193 E CA -1.065 55.437 56.400 0.171 0.000 0.916 193 E CB -0.376 29.398 29.700 0.123 0.000 0.947 193 E HN 0.423 nan 8.360 nan 0.000 0.440 194 P HA 0.192 nan 4.420 nan 0.000 0.282 194 P C 0.019 177.276 177.300 -0.072 0.000 1.262 194 P CA -0.193 62.901 63.100 -0.011 0.000 0.773 194 P CB 0.774 32.439 31.700 -0.059 0.000 0.879 195 R N 1.631 122.183 120.500 0.087 0.000 2.280 195 R HA -0.107 4.230 4.340 -0.005 0.000 0.207 195 R C 1.921 178.278 176.300 0.096 0.000 1.043 195 R CA 0.590 56.825 56.100 0.225 0.000 1.006 195 R CB -0.140 30.497 30.300 0.562 0.000 0.885 195 R HN 0.486 nan 8.270 nan 0.000 0.467 196 Q N 1.613 121.388 119.800 -0.042 0.000 2.170 196 Q HA -0.127 4.210 4.340 -0.005 0.000 0.203 196 Q C 1.669 177.567 176.000 -0.170 0.000 0.976 196 Q CA 1.546 57.296 55.803 -0.089 0.000 0.858 196 Q CB 0.001 28.681 28.738 -0.096 0.000 0.907 196 Q HN 0.216 nan 8.270 nan 0.000 0.433 197 R N -1.200 119.064 120.500 -0.394 0.000 2.105 197 R HA -0.168 4.169 4.340 -0.005 0.000 0.239 197 R C 1.908 177.958 176.300 -0.417 0.000 1.135 197 R CA 1.862 57.603 56.100 -0.598 0.000 0.967 197 R CB -0.423 29.185 30.300 -1.154 0.000 0.861 197 R HN 0.471 nan 8.270 nan 0.000 0.442 198 W N 0.190 121.602 121.300 0.186 0.000 2.576 198 W HA 0.107 4.763 4.660 -0.006 0.000 0.270 198 W C 1.860 178.562 176.519 0.306 0.000 1.255 198 W CA -0.363 57.135 57.345 0.254 0.000 1.314 198 W CB -0.100 29.469 29.460 0.182 0.000 1.101 198 W HN -0.028 nan 8.180 nan 0.000 0.595 199 I N 0.710 121.500 120.570 0.367 0.000 2.202 199 I HA -0.270 3.897 4.170 -0.005 0.000 0.242 199 I C 1.830 178.003 176.117 0.093 0.000 1.091 199 I CA 1.360 62.742 61.300 0.137 0.000 1.368 199 I CB -0.445 37.379 38.000 -0.293 0.000 1.058 199 I HN -0.114 nan 8.210 nan 0.000 0.410 200 D N 1.107 121.535 120.400 0.046 0.000 2.144 200 D HA -0.122 4.515 4.640 -0.005 0.000 0.200 200 D C 2.225 178.604 176.300 0.131 0.000 0.978 200 D CA 1.464 55.492 54.000 0.047 0.000 0.833 200 D CB -0.208 40.586 40.800 -0.010 0.000 0.961 200 D HN 0.323 nan 8.370 nan 0.000 0.470 201 A N 0.354 123.301 122.820 0.212 0.000 1.969 201 A HA -0.054 4.263 4.320 -0.005 0.000 0.218 201 A C 2.217 179.992 177.584 0.318 0.000 1.169 201 A CA 0.746 52.957 52.037 0.289 0.000 0.635 201 A CB -0.580 18.694 19.000 0.457 0.000 0.810 201 A HN 0.215 nan 8.150 nan 0.000 0.445 202 L N -0.796 120.644 121.223 0.360 0.000 2.492 202 L HA 0.142 4.479 4.340 -0.005 0.000 0.223 202 L C 1.496 178.511 176.870 0.242 0.000 1.132 202 L CA 0.039 55.085 54.840 0.343 0.000 0.850 202 L CB -0.393 41.920 42.059 0.423 0.000 0.966 202 L HN 0.399 nan 8.230 nan 0.000 0.454 203 A N -0.504 122.438 122.820 0.203 0.000 2.313 203 A HA 0.533 4.850 4.320 -0.005 0.000 0.261 203 A C 0.152 177.818 177.584 0.136 0.000 1.090 203 A CA -0.099 52.034 52.037 0.161 0.000 0.807 203 A CB 0.597 19.675 19.000 0.131 0.000 1.055 203 A HN 0.109 nan 8.150 nan 0.000 0.492 204 S N -0.314 115.456 115.700 0.117 0.000 2.568 204 S HA 0.581 5.048 4.470 -0.005 0.000 0.302 204 S C 0.251 174.899 174.600 0.080 0.000 1.082 204 S CA -0.247 58.010 58.200 0.096 0.000 1.009 204 S CB 1.533 64.787 63.200 0.092 0.000 1.069 204 S HN 1.170 nan 8.310 nan 0.000 0.500 205 S N 1.330 117.069 115.700 0.066 0.000 2.579 205 S HA 0.138 4.604 4.470 -0.005 0.000 0.275 205 S C 0.399 175.029 174.600 0.050 0.000 1.345 205 S CA -0.320 57.913 58.200 0.054 0.000 1.031 205 S CB 0.324 63.550 63.200 0.044 0.000 0.892 205 S HN 0.618 nan 8.310 nan 0.000 0.529 206 D N 1.784 122.211 120.400 0.045 0.000 2.123 206 D HA -0.105 4.532 4.640 -0.005 0.000 0.196 206 D C 1.769 178.090 176.300 0.034 0.000 0.992 206 D CA 1.697 55.721 54.000 0.040 0.000 0.833 206 D CB -0.372 40.449 40.800 0.033 0.000 0.954 206 D HN 0.739 nan 8.370 nan 0.000 0.455 207 E N 0.848 121.066 120.200 0.031 0.000 2.038 207 E HA -0.148 4.199 4.350 -0.005 0.000 0.195 207 E C 1.727 178.344 176.600 0.028 0.000 1.000 207 E CA 1.127 57.543 56.400 0.026 0.000 0.803 207 E CB -0.287 29.427 29.700 0.023 0.000 0.750 207 E HN 0.273 nan 8.360 nan 0.000 0.448 208 D N -0.031 120.389 120.400 0.033 0.000 2.097 208 D HA -0.084 4.553 4.640 -0.005 0.000 0.197 208 D C 2.038 178.362 176.300 0.039 0.000 0.984 208 D CA 0.734 54.755 54.000 0.035 0.000 0.826 208 D CB -0.241 40.583 40.800 0.040 0.000 0.973 208 D HN 0.176 nan 8.370 nan 0.000 0.460 209 I N 0.843 121.440 120.570 0.045 0.000 2.264 209 I HA -0.257 3.910 4.170 -0.005 0.000 0.248 209 I C 2.087 178.228 176.117 0.040 0.000 1.111 209 I CA 1.100 62.429 61.300 0.048 0.000 1.382 209 I CB -0.187 37.845 38.000 0.053 0.000 1.060 209 I HN -0.043 nan 8.210 nan 0.000 0.418 210 K N 0.289 120.709 120.400 0.034 0.000 2.280 210 K HA -0.143 4.174 4.320 -0.005 0.000 0.202 210 K C 1.951 178.567 176.600 0.028 0.000 1.047 210 K CA 1.819 58.123 56.287 0.029 0.000 0.942 210 K CB -0.268 32.246 32.500 0.024 0.000 0.739 210 K HN 0.510 nan 8.250 nan 0.000 0.457 211 T N -1.009 113.562 114.554 0.029 0.000 3.088 211 T HA 0.080 4.427 4.350 -0.005 0.000 0.259 211 T C 0.755 175.474 174.700 0.031 0.000 1.122 211 T CA -0.093 62.022 62.100 0.026 0.000 1.095 211 T CB -0.209 68.672 68.868 0.023 0.000 0.930 211 T HN -0.018 nan 8.240 nan 0.000 0.508 212 L N 3.382 124.627 121.223 0.038 0.000 2.534 212 L HA 0.184 4.521 4.340 -0.005 0.000 0.271 212 L C -0.917 175.981 176.870 0.045 0.000 1.178 212 L CA -1.209 53.658 54.840 0.046 0.000 0.907 212 L CB 0.544 42.636 42.059 0.055 0.000 1.164 212 L HN 0.159 nan 8.230 nan 0.000 0.482 213 P HA 0.028 nan 4.420 nan 0.000 0.257 213 P C -0.286 177.047 177.300 0.054 0.000 1.241 213 P CA -0.073 63.053 63.100 0.043 0.000 0.816 213 P CB 0.259 31.980 31.700 0.035 0.000 1.150 214 N N 1.504 120.245 118.700 0.068 0.000 2.492 214 N HA 0.050 4.787 4.740 -0.005 0.000 0.260 214 N C 0.351 175.930 175.510 0.114 0.000 1.215 214 N CA 0.131 53.235 53.050 0.089 0.000 0.923 214 N CB 0.145 38.696 38.487 0.106 0.000 1.092 214 N HN -0.021 nan 8.380 nan 0.000 0.448 215 E N 0.934 121.211 120.200 0.129 0.000 2.376 215 E HA 0.120 4.467 4.350 -0.005 0.000 0.266 215 E C -0.417 176.400 176.600 0.363 0.000 1.009 215 E CA 0.466 56.984 56.400 0.197 0.000 0.902 215 E CB 0.512 30.285 29.700 0.121 0.000 0.972 215 E HN 0.493 nan 8.360 nan 0.000 0.439 216 T N 2.890 117.626 114.554 0.303 0.000 2.893 216 T HA 0.427 4.774 4.350 -0.005 0.000 0.293 216 T C -0.844 173.757 174.700 -0.164 0.000 1.027 216 T CA -0.675 61.529 62.100 0.173 0.000 0.988 216 T CB 1.247 70.165 68.868 0.084 0.000 1.043 216 T HN 0.200 nan 8.240 nan 0.000 0.461 217 L N 3.834 124.755 121.223 -0.503 0.000 2.342 217 L HA 0.651 4.988 4.340 -0.005 0.000 0.276 217 L C -1.313 175.361 176.870 -0.326 0.000 0.997 217 L CA -0.571 53.845 54.840 -0.706 0.000 0.838 217 L CB 0.446 41.642 42.059 -1.438 0.000 1.224 217 L HN 0.631 nan 8.230 nan 0.000 0.416 218 I N 6.271 126.728 120.570 -0.189 0.000 2.331 218 I HA 0.416 4.583 4.170 -0.005 0.000 0.292 218 I C -0.327 175.767 176.117 -0.038 0.000 0.998 218 I CA -0.257 61.002 61.300 -0.069 0.000 1.267 218 I CB 1.185 39.166 38.000 -0.032 0.000 1.386 218 I HN 0.497 nan 8.210 nan 0.000 0.476 219 I N 5.521 126.114 120.570 0.038 0.000 2.509 219 I HA 0.452 4.619 4.170 -0.005 0.000 0.293 219 I C -0.773 175.441 176.117 0.162 0.000 1.020 219 I CA -0.608 60.755 61.300 0.105 0.000 1.088 219 I CB 2.007 40.139 38.000 0.220 0.000 1.267 219 I HN 0.589 nan 8.210 nan 0.000 0.430 220 H N 2.370 121.480 119.070 0.067 0.000 3.038 220 H HA 0.522 5.075 4.556 -0.005 0.000 0.362 220 H C -0.420 174.970 175.328 0.104 0.000 1.167 220 H CA -0.461 55.623 56.048 0.060 0.000 1.197 220 H CB 2.025 31.781 29.762 -0.010 0.000 1.840 220 H HN 0.694 nan 8.280 nan 0.000 0.540 221 G N 2.691 111.545 108.800 0.090 0.000 2.325 221 G HA2 0.152 4.108 3.960 -0.005 0.000 0.298 221 G HA3 0.152 4.108 3.960 -0.005 0.000 0.298 221 G C 0.708 175.730 174.900 0.204 0.000 1.134 221 G CA -0.543 44.654 45.100 0.161 0.000 0.876 221 G HN 0.825 nan 8.290 nan 0.000 0.452 222 R N 1.385 121.961 120.500 0.126 0.000 2.113 222 R HA -0.150 4.187 4.340 -0.005 0.000 0.244 222 R C 1.274 177.617 176.300 0.073 0.000 1.142 222 R CA 1.852 57.994 56.100 0.071 0.000 0.953 222 R CB 0.070 30.369 30.300 -0.001 0.000 0.860 222 R HN 0.539 nan 8.270 nan 0.000 0.438 223 E N 0.835 121.076 120.200 0.069 0.000 2.403 223 E HA 0.006 4.353 4.350 -0.005 0.000 0.187 223 E C -0.711 175.938 176.600 0.081 0.000 1.073 223 E CA -0.043 56.413 56.400 0.093 0.000 0.888 223 E CB 0.009 29.817 29.700 0.181 0.000 1.035 223 E HN 0.226 nan 8.360 nan 0.000 0.471 224 D N 1.220 121.666 120.400 0.078 0.000 2.502 224 D HA -0.097 4.540 4.640 -0.005 0.000 0.249 224 D C 0.376 176.649 176.300 -0.045 0.000 1.188 224 D CA 0.566 54.573 54.000 0.011 0.000 0.890 224 D CB 0.735 41.536 40.800 0.002 0.000 1.140 224 D HN 0.210 nan 8.370 nan 0.000 0.505 225 Q N 2.177 121.913 119.800 -0.107 0.000 2.408 225 Q HA 0.023 4.360 4.340 -0.005 0.000 0.205 225 Q C 1.692 177.563 176.000 -0.215 0.000 0.919 225 Q CA 0.192 55.924 55.803 -0.119 0.000 0.932 225 Q CB 0.776 29.468 28.738 -0.077 0.000 1.058 225 Q HN 0.399 nan 8.270 nan 0.000 0.517 226 V N -0.383 119.284 119.914 -0.412 0.000 2.492 226 V HA 0.023 4.140 4.120 -0.005 0.000 0.241 226 V C 0.776 176.595 176.094 -0.457 0.000 1.041 226 V CA 0.706 62.671 62.300 -0.559 0.000 1.057 226 V CB 0.627 31.756 31.823 -1.158 0.000 0.711 226 V HN -0.048 nan 8.190 nan 0.000 0.468 227 V N 3.050 122.678 119.914 -0.476 0.000 2.444 227 V HA 0.397 4.514 4.120 -0.005 0.000 0.294 227 V C -2.529 173.426 176.094 -0.232 0.000 1.022 227 V CA -1.926 60.080 62.300 -0.489 0.000 0.850 227 V CB 1.829 33.458 31.823 -0.325 0.000 0.992 227 V HN 0.250 nan 8.190 nan 0.000 0.426 228 P HA 0.056 nan 4.420 nan 0.000 0.271 228 P C 0.758 177.860 177.300 -0.330 0.000 1.216 228 P CA -0.213 62.754 63.100 -0.222 0.000 0.776 228 P CB 1.455 33.030 31.700 -0.208 0.000 0.881 229 L N 3.931 124.930 121.223 -0.372 0.000 2.127 229 L HA -0.217 4.120 4.340 -0.005 0.000 0.211 229 L C 2.443 179.034 176.870 -0.465 0.000 1.089 229 L CA 2.603 57.024 54.840 -0.698 0.000 0.757 229 L CB -1.528 40.320 42.059 -0.351 0.000 0.899 229 L HN 0.492 nan 8.230 nan 0.000 0.434 230 S N -2.156 113.383 115.700 -0.269 0.000 2.402 230 S HA -0.253 4.214 4.470 -0.005 0.000 0.233 230 S C 2.161 176.671 174.600 -0.150 0.000 1.030 230 S CA 1.465 59.564 58.200 -0.167 0.000 1.003 230 S CB -1.101 62.041 63.200 -0.097 0.000 0.813 230 S HN 0.606 nan 8.310 nan 0.000 0.477 231 S N 1.316 116.898 115.700 -0.197 0.000 2.355 231 S HA -0.063 4.404 4.470 -0.005 0.000 0.222 231 S C 2.057 176.605 174.600 -0.086 0.000 1.031 231 S CA 1.483 59.616 58.200 -0.111 0.000 0.993 231 S CB -0.831 62.252 63.200 -0.195 0.000 0.859 231 S HN 0.615 nan 8.310 nan 0.000 0.453 232 S N 1.352 116.949 115.700 -0.172 0.000 2.406 232 S HA 0.141 4.608 4.470 -0.005 0.000 0.228 232 S C 1.739 176.283 174.600 -0.094 0.000 1.020 232 S CA 0.920 59.067 58.200 -0.088 0.000 0.965 232 S CB -0.390 62.770 63.200 -0.067 0.000 0.798 232 S HN 0.463 nan 8.310 nan 0.000 0.488 233 L N 0.880 122.018 121.223 -0.140 0.000 2.083 233 L HA -0.090 4.247 4.340 -0.005 0.000 0.209 233 L C 2.672 179.508 176.870 -0.057 0.000 1.083 233 L CA 1.083 55.863 54.840 -0.100 0.000 0.752 233 L CB -0.391 41.602 42.059 -0.110 0.000 0.899 233 L HN 0.181 nan 8.230 nan 0.000 0.433 234 R N 0.890 121.364 120.500 -0.044 0.000 2.081 234 R HA -0.116 4.221 4.340 -0.005 0.000 0.235 234 R C 2.127 178.428 176.300 0.002 0.000 1.131 234 R CA 1.589 57.683 56.100 -0.011 0.000 0.960 234 R CB -0.718 29.587 30.300 0.009 0.000 0.856 234 R HN 0.248 nan 8.270 nan 0.000 0.436 235 L N -0.719 120.509 121.223 0.008 0.000 2.083 235 L HA -0.031 4.306 4.340 -0.005 0.000 0.209 235 L C 2.300 179.174 176.870 0.006 0.000 1.083 235 L CA 1.442 56.295 54.840 0.021 0.000 0.752 235 L CB -0.774 41.306 42.059 0.035 0.000 0.899 235 L HN 0.460 nan 8.230 nan 0.000 0.433 236 G N -0.925 107.867 108.800 -0.013 0.000 2.471 236 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.219 236 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.219 236 G C 1.490 176.381 174.900 -0.016 0.000 1.125 236 G CA 0.272 45.358 45.100 -0.022 0.000 0.775 236 G HN 0.269 nan 8.290 nan 0.000 0.548 237 E N -0.151 120.042 120.200 -0.012 0.000 2.276 237 E HA 0.156 4.503 4.350 -0.005 0.000 0.193 237 E C 2.563 179.165 176.600 0.003 0.000 0.983 237 E CA 0.016 56.412 56.400 -0.007 0.000 0.861 237 E CB 0.129 29.824 29.700 -0.009 0.000 0.817 237 E HN 0.420 nan 8.360 nan 0.000 0.485 238 L N 0.457 121.686 121.223 0.010 0.000 2.127 238 L HA 0.111 4.448 4.340 -0.005 0.000 0.203 238 L C 1.208 178.091 176.870 0.022 0.000 1.080 238 L CA 0.421 55.272 54.840 0.019 0.000 0.768 238 L CB -0.007 42.068 42.059 0.027 0.000 0.924 238 L HN -0.053 nan 8.230 nan 0.000 0.444 239 I N 0.839 121.422 120.570 0.023 0.000 2.396 239 I HA -0.067 4.100 4.170 -0.005 0.000 0.289 239 I C 0.981 177.113 176.117 0.024 0.000 1.056 239 I CA -0.058 61.259 61.300 0.029 0.000 1.365 239 I CB 1.171 39.191 38.000 0.034 0.000 1.407 239 I HN 0.078 nan 8.210 nan 0.000 0.509 240 D N 5.219 125.635 120.400 0.027 0.000 2.087 240 D HA -0.152 4.485 4.640 -0.005 0.000 0.192 240 D C 1.171 177.487 176.300 0.027 0.000 0.993 240 D CA 1.656 55.670 54.000 0.023 0.000 0.828 240 D CB 0.282 41.097 40.800 0.024 0.000 0.968 240 D HN 0.391 nan 8.370 nan 0.000 0.448 241 R N 0.102 120.626 120.500 0.040 0.000 4.680 241 R HA 0.505 4.842 4.340 -0.005 0.000 0.222 241 R C -0.684 175.652 176.300 0.061 0.000 1.803 241 R CA -0.364 55.767 56.100 0.052 0.000 1.560 241 R CB 0.583 30.923 30.300 0.066 0.000 1.412 241 R HN 0.058 nan 8.270 nan 0.000 0.815 242 A N 1.045 123.883 122.820 0.030 0.000 2.356 242 A HA 0.510 4.827 4.320 -0.005 0.000 0.323 242 A C -0.648 176.921 177.584 -0.025 0.000 1.119 242 A CA -0.653 51.386 52.037 0.004 0.000 0.790 242 A CB 1.426 20.423 19.000 -0.005 0.000 1.273 242 A HN 0.377 nan 8.150 nan 0.000 0.452 243 Q N -0.209 119.547 119.800 -0.074 0.000 2.375 243 Q HA 0.594 4.931 4.340 -0.005 0.000 0.271 243 Q C -1.748 174.184 176.000 -0.114 0.000 1.074 243 Q CA -0.789 54.959 55.803 -0.092 0.000 0.808 243 Q CB 2.758 31.421 28.738 -0.125 0.000 1.327 243 Q HN 0.616 nan 8.270 nan 0.000 0.441 244 L N 1.561 122.727 121.223 -0.095 0.000 2.356 244 L HA 0.493 4.830 4.340 -0.005 0.000 0.277 244 L C -1.712 175.090 176.870 -0.113 0.000 0.996 244 L CA -0.269 54.513 54.840 -0.096 0.000 0.822 244 L CB 1.501 43.505 42.059 -0.091 0.000 1.256 244 L HN 0.680 nan 8.230 nan 0.000 0.413 245 H N 3.434 122.367 119.070 -0.228 0.000 2.727 245 H HA 0.695 5.248 4.556 -0.005 0.000 0.330 245 H C -1.516 173.582 175.328 -0.384 0.000 0.986 245 H CA -0.522 55.318 56.048 -0.347 0.000 1.251 245 H CB 1.535 31.019 29.762 -0.464 0.000 1.493 245 H HN 0.466 nan 8.280 nan 0.000 0.515 246 V N 6.443 126.035 119.914 -0.537 0.000 2.370 246 V HA 0.235 4.352 4.120 -0.005 0.000 0.283 246 V C -0.571 175.302 176.094 -0.369 0.000 1.023 246 V CA -0.570 61.547 62.300 -0.304 0.000 0.857 246 V CB 0.597 32.306 31.823 -0.190 0.000 0.985 246 V HN 0.614 nan 8.190 nan 0.000 0.443 247 F N 3.083 123.041 119.950 0.014 0.000 2.391 247 F HA 0.630 5.154 4.527 -0.005 0.000 0.359 247 F C 1.112 176.877 175.800 -0.058 0.000 1.122 247 F CA -0.442 57.564 58.000 0.010 0.000 1.120 247 F CB 1.224 40.262 39.000 0.063 0.000 1.142 247 F HN 0.579 nan 8.300 nan 0.000 0.483 248 G N 2.052 110.902 108.800 0.083 0.000 2.539 248 G HA2 0.386 4.343 3.960 -0.005 0.000 0.258 248 G HA3 0.386 4.343 3.960 -0.005 0.000 0.258 248 G C 0.026 174.822 174.900 -0.174 0.000 1.202 248 G CA -0.801 44.268 45.100 -0.052 0.000 0.851 248 G HN 0.799 nan 8.290 nan 0.000 0.556 249 R N -2.037 118.189 120.500 -0.457 0.000 3.267 249 R HA -0.184 4.153 4.340 -0.005 0.000 0.254 249 R C -0.431 175.464 176.300 -0.674 0.000 0.993 249 R CA 0.650 56.066 56.100 -1.141 0.000 0.670 249 R CB -2.214 27.649 30.300 -0.729 0.000 1.125 249 R HN 0.560 nan 8.270 nan 0.000 0.434 250 C N -1.103 118.009 119.300 -0.314 0.000 3.006 250 C HA 0.708 5.165 4.460 -0.005 0.000 0.359 250 C C 1.110 176.150 174.990 0.083 0.000 1.103 250 C CA 0.133 59.140 59.018 -0.017 0.000 1.286 250 C CB 1.483 29.239 27.740 0.027 0.000 1.694 250 C HN 0.642 nan 8.230 nan 0.000 0.511 251 G N 1.500 110.382 108.800 0.136 0.000 3.022 251 G HA2 0.251 4.208 3.960 -0.005 0.000 0.157 251 G HA3 0.251 4.208 3.960 -0.005 0.000 0.157 251 G C 0.318 175.257 174.900 0.064 0.000 1.468 251 G CA 0.261 45.431 45.100 0.117 0.000 1.058 251 G HN 0.905 nan 8.290 nan 0.000 0.581 252 H N -1.569 117.430 119.070 -0.117 0.000 2.533 252 H HA 0.167 4.720 4.556 -0.005 0.000 0.271 252 H C 0.153 175.478 175.328 -0.005 0.000 1.000 252 H CA -0.335 55.562 56.048 -0.250 0.000 1.149 252 H CB -0.027 29.366 29.762 -0.615 0.000 1.375 252 H HN 0.375 nan 8.280 nan 0.000 0.582 253 W N 1.182 122.361 121.300 -0.201 0.000 1.903 253 W HA 0.098 4.754 4.660 -0.005 0.000 0.349 253 W C 0.245 176.611 176.519 -0.256 0.000 0.814 253 W CA -0.207 57.021 57.345 -0.195 0.000 2.728 253 W CB 0.651 30.103 29.460 -0.012 0.000 1.621 253 W HN 0.095 nan 8.180 nan 0.000 0.644 254 T N 0.521 114.929 114.554 -0.242 0.000 2.680 254 T HA -0.356 3.991 4.350 -0.005 0.000 0.268 254 T C 2.226 176.549 174.700 -0.628 0.000 1.033 254 T CA 2.203 64.102 62.100 -0.335 0.000 1.152 254 T CB -0.111 68.657 68.868 -0.167 0.000 0.859 254 T HN 0.389 nan 8.240 nan 0.000 0.452 255 Q N 0.633 119.819 119.800 -1.023 0.000 2.364 255 Q HA -0.075 4.262 4.340 -0.005 0.000 0.209 255 Q C 1.882 177.470 176.000 -0.687 0.000 0.977 255 Q CA 1.245 56.322 55.803 -1.209 0.000 0.885 255 Q CB -0.320 27.667 28.738 -1.252 0.000 0.941 255 Q HN 0.451 nan 8.270 nan 0.000 0.464 256 I N 0.494 120.659 120.570 -0.675 0.000 3.172 256 I HA 0.045 4.212 4.170 -0.005 0.000 0.278 256 I C 1.854 177.872 176.117 -0.165 0.000 1.174 256 I CA 0.467 61.527 61.300 -0.399 0.000 1.445 256 I CB -0.433 37.313 38.000 -0.424 0.000 1.175 256 I HN 0.183 nan 8.210 nan 0.000 0.447 257 E N 0.799 120.917 120.200 -0.135 0.000 2.158 257 E HA -0.068 4.279 4.350 -0.005 0.000 0.191 257 E C 0.587 177.106 176.600 -0.135 0.000 0.982 257 E CA 0.690 57.059 56.400 -0.053 0.000 0.823 257 E CB 0.238 29.947 29.700 0.016 0.000 0.766 257 E HN 0.383 nan 8.360 nan 0.000 0.468 258 Q N 0.200 119.841 119.800 -0.264 0.000 2.333 258 Q HA 0.173 4.510 4.340 -0.005 0.000 0.365 258 Q C 0.402 176.248 176.000 -0.256 0.000 0.882 258 Q CA 0.002 55.599 55.803 -0.343 0.000 1.124 258 Q CB 1.279 29.566 28.738 -0.752 0.000 1.345 258 Q HN 0.100 nan 8.270 nan 0.000 0.409 259 T N 0.945 115.404 114.554 -0.158 0.000 2.597 259 T HA -0.198 4.149 4.350 -0.005 0.000 0.267 259 T C 1.176 175.891 174.700 0.024 0.000 1.053 259 T CA 1.999 64.060 62.100 -0.067 0.000 1.165 259 T CB 0.050 68.882 68.868 -0.061 0.000 0.863 259 T HN 0.353 nan 8.240 nan 0.000 0.427 260 D N 0.620 121.018 120.400 -0.004 0.000 2.117 260 D HA -0.043 4.594 4.640 -0.005 0.000 0.197 260 D C 2.432 178.744 176.300 0.021 0.000 0.987 260 D CA 0.967 54.979 54.000 0.020 0.000 0.829 260 D CB -0.302 40.505 40.800 0.012 0.000 0.961 260 D HN 0.353 nan 8.370 nan 0.000 0.460 261 R N -0.394 120.099 120.500 -0.011 0.000 2.081 261 R HA -0.099 4.238 4.340 -0.005 0.000 0.235 261 R C 2.303 178.641 176.300 0.063 0.000 1.131 261 R CA 0.755 56.868 56.100 0.023 0.000 0.960 261 R CB -0.452 29.856 30.300 0.013 0.000 0.856 261 R HN 0.177 nan 8.270 nan 0.000 0.436 262 F N 2.359 122.232 119.950 -0.129 0.000 2.075 262 F HA -0.205 4.319 4.527 -0.005 0.000 0.297 262 F C 1.857 177.632 175.800 -0.042 0.000 1.113 262 F CA 1.575 59.541 58.000 -0.056 0.000 1.218 262 F CB -0.256 38.665 39.000 -0.132 0.000 0.984 262 F HN -0.061 nan 8.300 nan 0.000 0.472 263 N N 0.578 119.319 118.700 0.068 0.000 2.104 263 N HA -0.166 4.571 4.740 -0.005 0.000 0.190 263 N C 2.025 177.477 175.510 -0.097 0.000 1.024 263 N CA 1.330 54.369 53.050 -0.017 0.000 0.853 263 N CB -0.537 38.020 38.487 0.116 0.000 1.008 263 N HN 0.360 nan 8.380 nan 0.000 0.424 264 R N 0.195 120.660 120.500 -0.059 0.000 2.080 264 R HA -0.080 4.257 4.340 -0.005 0.000 0.236 264 R C 2.111 178.326 176.300 -0.142 0.000 1.137 264 R CA 0.915 56.976 56.100 -0.065 0.000 0.943 264 R CB -0.516 29.764 30.300 -0.032 0.000 0.846 264 R HN 0.120 nan 8.270 nan 0.000 0.431 265 L N 0.494 121.594 121.223 -0.204 0.000 2.017 265 L HA -0.164 4.173 4.340 -0.005 0.000 0.208 265 L C 2.112 178.768 176.870 -0.358 0.000 1.073 265 L CA 1.559 56.230 54.840 -0.281 0.000 0.745 265 L CB -0.314 41.531 42.059 -0.357 0.000 0.894 265 L HN -0.044 nan 8.230 nan 0.000 0.432 266 V N -1.529 118.074 119.914 -0.518 0.000 2.307 266 V HA -0.257 3.860 4.120 -0.005 0.000 0.245 266 V C 2.445 178.197 176.094 -0.570 0.000 1.045 266 V CA 1.596 63.490 62.300 -0.676 0.000 1.024 266 V CB -0.451 30.878 31.823 -0.823 0.000 0.651 266 V HN 0.305 nan 8.190 nan 0.000 0.449 267 V N 0.033 119.785 119.914 -0.269 0.000 2.343 267 V HA -0.270 3.847 4.120 -0.005 0.000 0.247 267 V C 2.420 178.478 176.094 -0.060 0.000 1.051 267 V CA 2.132 64.406 62.300 -0.043 0.000 1.036 267 V CB -0.681 31.183 31.823 0.067 0.000 0.654 267 V HN 0.631 nan 8.190 nan 0.000 0.451 268 E N -0.693 119.440 120.200 -0.112 0.000 2.150 268 E HA -0.215 4.132 4.350 -0.005 0.000 0.193 268 E C 2.044 178.610 176.600 -0.056 0.000 0.985 268 E CA 1.314 57.664 56.400 -0.084 0.000 0.814 268 E CB -0.215 29.435 29.700 -0.083 0.000 0.752 268 E HN 0.624 nan 8.360 nan 0.000 0.466 269 F N 0.972 120.744 119.950 -0.297 0.000 2.102 269 F HA -0.195 4.329 4.527 -0.005 0.000 0.298 269 F C 1.735 177.409 175.800 -0.210 0.000 1.105 269 F CA 1.269 59.080 58.000 -0.316 0.000 1.239 269 F CB -0.197 38.495 39.000 -0.512 0.000 0.991 269 F HN -0.099 nan 8.300 nan 0.000 0.474 270 F N 0.834 120.558 119.950 -0.377 0.000 2.259 270 F HA -0.061 4.462 4.527 -0.005 0.000 0.298 270 F C 2.245 177.945 175.800 -0.166 0.000 1.088 270 F CA 1.050 58.717 58.000 -0.555 0.000 1.358 270 F CB -1.794 36.782 39.000 -0.707 0.000 1.040 270 F HN 0.093 nan 8.300 nan 0.000 0.505 271 N N 0.185 118.972 118.700 0.145 0.000 2.272 271 N HA -0.183 4.554 4.740 -0.005 0.000 0.185 271 N C 1.572 177.091 175.510 0.014 0.000 1.014 271 N CA 0.964 54.076 53.050 0.104 0.000 0.870 271 N CB -0.180 38.300 38.487 -0.011 0.000 0.975 271 N HN 0.427 nan 8.380 nan 0.000 0.433 272 E N 1.033 121.201 120.200 -0.053 0.000 2.110 272 E HA -0.086 4.261 4.350 -0.005 0.000 0.193 272 E C 0.972 177.541 176.600 -0.051 0.000 0.988 272 E CA 0.351 56.712 56.400 -0.065 0.000 0.804 272 E CB 0.015 29.653 29.700 -0.102 0.000 0.745 272 E HN 0.340 nan 8.360 nan 0.000 0.458 273 A N 0.000 122.784 122.820 -0.059 0.000 2.254 273 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 273 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 273 A CB 0.000 19.032 19.000 0.054 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486