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 1fz8_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAAVIL KALPEAPLDG NNKMGYFVTP RWKRLTEYEA DATA SEQUENCE LTVYAQPNAD WIAGGLDWGD WTQKFHGGRP SWGNETTELR TVDWFKHRDP DATA SEQUENCE LRRWHAPYVK DKAEEWRYTD RFLQGYSADG QIRAMNPTWR DEFINRYWGA DATA SEQUENCE FLFNEYGLFN AHSQGAREAL SDVTRVSLAF WGFDKIDIAQ MIQLERGFLA DATA SEQUENCE KIVPGFDEST AVPKAEWTNG EVYKSARLAV EGLWQEVFDW NESAFSVHAV DATA SEQUENCE YDALFGQFVR REFFQRLAPR FGDNLTPFFI NQAQTYFQIA KQGVQDLYYN DATA SEQUENCE CLGDDPEFSD YNRTVMRNWT GKWLEPTIAA LRDFMGLFAK LPAGTTDKEE DATA SEQUENCE ITASLYRVVD DWIEDYASRI DFKADRDQIV KAVLAGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.004 0.000 1.055 2 S CA 0.000 58.202 58.200 0.004 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 M N 1.878 121.481 119.600 0.004 0.000 2.106 3 M HA -0.026 4.454 4.480 -0.000 0.000 0.259 3 M C 1.003 177.306 176.300 0.005 0.000 1.068 3 M CA 1.920 57.223 55.300 0.004 0.000 1.100 3 M CB -0.363 32.239 32.600 0.004 0.000 1.351 3 M HN 0.830 nan 8.290 nan 0.000 0.404 4 L N -0.539 120.687 121.223 0.005 0.000 2.307 4 L HA 0.251 4.591 4.340 -0.000 0.000 0.211 4 L C 1.076 177.950 176.870 0.005 0.000 1.099 4 L CA 0.255 55.098 54.840 0.005 0.000 0.816 4 L CB -0.475 41.587 42.059 0.005 0.000 0.952 4 L HN 0.625 nan 8.230 nan 0.000 0.455 5 G N 0.241 109.044 108.800 0.005 0.000 2.707 5 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.686 5 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.686 5 G C 0.033 174.936 174.900 0.005 0.000 1.315 5 G CA -0.207 44.896 45.100 0.005 0.000 0.832 5 G HN 0.190 nan 8.290 nan 0.000 0.573 6 E N -0.322 119.881 120.200 0.005 0.000 2.166 6 E HA 0.018 4.368 4.350 -0.000 0.000 0.192 6 E C 1.665 178.268 176.600 0.005 0.000 0.967 6 E CA 0.126 56.529 56.400 0.005 0.000 0.840 6 E CB 0.214 29.916 29.700 0.004 0.000 0.795 6 E HN 0.515 nan 8.360 nan 0.000 0.470 7 R N 1.860 122.363 120.500 0.005 0.000 2.449 7 R HA 0.077 4.417 4.340 -0.000 0.000 0.296 7 R C -0.627 175.677 176.300 0.006 0.000 1.047 7 R CA 0.098 56.201 56.100 0.005 0.000 1.018 7 R CB 0.436 30.740 30.300 0.006 0.000 0.962 7 R HN -0.088 nan 8.270 nan 0.000 0.428 8 R N 4.023 124.527 120.500 0.005 0.000 2.312 8 R HA 0.292 4.632 4.340 -0.000 0.000 0.311 8 R C -0.362 175.942 176.300 0.006 0.000 1.004 8 R CA -0.615 55.488 56.100 0.006 0.000 0.902 8 R CB 1.571 31.874 30.300 0.005 0.000 1.073 8 R HN 0.500 nan 8.270 nan 0.000 0.457 9 R N 0.999 121.503 120.500 0.006 0.000 2.346 9 R HA 0.175 4.515 4.340 -0.000 0.000 0.311 9 R C 1.191 177.496 176.300 0.007 0.000 0.983 9 R CA -0.367 55.737 56.100 0.007 0.000 0.880 9 R CB 1.556 31.860 30.300 0.008 0.000 1.100 9 R HN 0.877 nan 8.270 nan 0.000 0.453 10 G N 2.289 111.093 108.800 0.007 0.000 2.479 10 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 10 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 10 G C 1.058 175.962 174.900 0.007 0.000 1.115 10 G CA 0.460 45.564 45.100 0.007 0.000 0.757 10 G HN 0.430 nan 8.290 nan 0.000 0.560 11 L N 1.115 122.342 121.223 0.008 0.000 2.179 11 L HA 0.150 4.490 4.340 -0.000 0.000 0.208 11 L C 2.678 179.553 176.870 0.008 0.000 1.096 11 L CA 2.353 57.198 54.840 0.008 0.000 0.779 11 L CB -0.045 42.020 42.059 0.009 0.000 0.922 11 L HN 0.290 nan 8.230 nan 0.000 0.443 12 T N -5.458 109.101 114.554 0.007 0.000 2.975 12 T HA 0.101 4.450 4.350 -0.000 0.000 0.257 12 T C 0.686 175.390 174.700 0.006 0.000 1.003 12 T CA -0.297 61.807 62.100 0.007 0.000 0.932 12 T CB -0.325 68.547 68.868 0.007 0.000 1.087 12 T HN 0.228 nan 8.240 nan 0.000 0.512 13 D N 3.020 123.424 120.400 0.006 0.000 2.338 13 D HA 0.172 4.811 4.640 -0.000 0.000 0.255 13 D C -1.599 174.704 176.300 0.005 0.000 1.237 13 D CA -1.824 52.180 54.000 0.005 0.000 0.883 13 D CB 1.873 42.676 40.800 0.005 0.000 1.087 13 D HN -0.015 nan 8.370 nan 0.000 0.485 14 P HA -0.218 nan 4.420 nan 0.000 0.216 14 P C 1.145 178.447 177.300 0.004 0.000 1.167 14 P CA 1.293 64.395 63.100 0.004 0.000 0.914 14 P CB 0.232 31.934 31.700 0.004 0.000 0.793 15 E N -1.054 119.148 120.200 0.004 0.000 2.077 15 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 15 E C 1.904 178.506 176.600 0.004 0.000 0.989 15 E CA 1.395 57.797 56.400 0.004 0.000 0.800 15 E CB -0.418 29.284 29.700 0.004 0.000 0.746 15 E HN 0.134 nan 8.360 nan 0.000 0.452 16 M N 0.085 119.687 119.600 0.004 0.000 2.156 16 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 16 M C 2.437 178.739 176.300 0.005 0.000 1.067 16 M CA 1.445 56.747 55.300 0.005 0.000 1.131 16 M CB -0.065 32.538 32.600 0.005 0.000 1.368 16 M HN 0.192 nan 8.290 nan 0.000 0.416 17 A N 0.440 123.263 122.820 0.005 0.000 1.933 17 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 17 A C 2.367 179.954 177.584 0.005 0.000 1.175 17 A CA 1.810 53.850 52.037 0.005 0.000 0.628 17 A CB -0.930 18.073 19.000 0.006 0.000 0.814 17 A HN 0.489 nan 8.150 nan 0.000 0.444 18 A N -0.619 122.203 122.820 0.004 0.000 1.933 18 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 18 A C 2.186 179.772 177.584 0.004 0.000 1.175 18 A CA 1.802 53.842 52.037 0.004 0.000 0.628 18 A CB -0.751 18.251 19.000 0.004 0.000 0.814 18 A HN 0.382 nan 8.150 nan 0.000 0.444 19 V N -0.069 119.847 119.914 0.004 0.000 2.453 19 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 19 V C 2.359 178.455 176.094 0.004 0.000 1.048 19 V CA 1.694 63.996 62.300 0.004 0.000 1.049 19 V CB -0.526 31.299 31.823 0.004 0.000 0.672 19 V HN 0.563 nan 8.190 nan 0.000 0.457 20 I N -0.395 120.177 120.570 0.004 0.000 2.202 20 I HA -0.220 3.949 4.170 -0.000 0.000 0.242 20 I C 2.267 178.387 176.117 0.004 0.000 1.091 20 I CA 1.528 62.831 61.300 0.005 0.000 1.368 20 I CB -0.244 37.759 38.000 0.005 0.000 1.058 20 I HN 0.249 nan 8.210 nan 0.000 0.410 21 L N 0.576 121.802 121.223 0.004 0.000 2.131 21 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 21 L C 2.552 179.424 176.870 0.004 0.000 1.092 21 L CA 1.082 55.925 54.840 0.004 0.000 0.759 21 L CB -0.574 41.487 42.059 0.004 0.000 0.903 21 L HN 0.190 nan 8.230 nan 0.000 0.435 22 K N 1.107 121.509 120.400 0.003 0.000 2.057 22 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 22 K C 1.890 178.492 176.600 0.003 0.000 1.049 22 K CA 1.676 57.965 56.287 0.003 0.000 0.931 22 K CB -0.253 32.249 32.500 0.003 0.000 0.714 22 K HN 0.201 nan 8.250 nan 0.000 0.440 23 A N 0.387 123.209 122.820 0.003 0.000 2.208 23 A HA 0.190 4.510 4.320 -0.000 0.000 0.209 23 A C 0.485 178.070 177.584 0.003 0.000 1.161 23 A CA -0.025 52.014 52.037 0.003 0.000 0.782 23 A CB -0.416 18.586 19.000 0.003 0.000 0.816 23 A HN 0.247 nan 8.150 nan 0.000 0.477 24 L N 1.737 122.961 121.223 0.003 0.000 2.461 24 L HA 0.190 4.529 4.340 -0.000 0.000 0.272 24 L C -1.446 175.425 176.870 0.002 0.000 1.197 24 L CA -1.499 53.343 54.840 0.003 0.000 0.836 24 L CB 0.249 42.310 42.059 0.004 0.000 1.105 24 L HN 0.262 nan 8.230 nan 0.000 0.477 25 P HA 0.060 nan 4.420 nan 0.000 0.277 25 P C 0.030 177.330 177.300 0.001 0.000 1.271 25 P CA -0.479 62.621 63.100 0.001 0.000 0.795 25 P CB 0.949 32.649 31.700 0.000 0.000 1.101 26 E N -0.529 119.671 120.200 0.000 0.000 2.216 26 E HA 0.124 4.474 4.350 -0.000 0.000 0.192 26 E C 0.313 176.913 176.600 -0.000 0.000 0.988 26 E CA 0.368 56.768 56.400 0.000 0.000 0.834 26 E CB 0.091 29.790 29.700 -0.000 0.000 0.772 26 E HN 0.585 nan 8.360 nan 0.000 0.479 27 A N 0.309 123.128 122.820 -0.001 0.000 2.602 27 A HA 0.552 4.872 4.320 -0.000 0.000 0.290 27 A C -2.713 174.870 177.584 -0.003 0.000 1.114 27 A CA -1.332 50.704 52.037 -0.002 0.000 0.683 27 A CB 0.642 19.641 19.000 -0.003 0.000 1.281 27 A HN -0.058 nan 8.150 nan 0.000 0.416 28 P HA 0.208 nan 4.420 nan 0.000 0.266 28 P C 0.460 177.755 177.300 -0.007 0.000 1.195 28 P CA -0.059 63.038 63.100 -0.004 0.000 0.768 28 P CB 0.349 32.046 31.700 -0.005 0.000 0.838 29 L N 0.592 121.811 121.223 -0.007 0.000 2.610 29 L HA 0.076 4.416 4.340 -0.000 0.000 0.232 29 L C 0.686 177.547 176.870 -0.015 0.000 1.149 29 L CA 1.048 55.883 54.840 -0.009 0.000 0.872 29 L CB -0.312 41.743 42.059 -0.006 0.000 0.992 29 L HN 0.457 nan 8.230 nan 0.000 0.447 30 D N -1.550 118.839 120.400 -0.019 0.000 2.836 30 D HA 0.172 4.812 4.640 -0.000 0.000 0.215 30 D C 0.306 176.585 176.300 -0.035 0.000 1.255 30 D CA -0.083 53.897 54.000 -0.033 0.000 0.822 30 D CB 2.085 42.861 40.800 -0.040 0.000 1.656 30 D HN -0.075 nan 8.370 nan 0.000 0.511 31 G N 1.906 110.679 108.800 -0.045 0.000 2.880 31 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.209 31 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.209 31 G C 0.766 175.632 174.900 -0.055 0.000 1.157 31 G CA -0.141 44.935 45.100 -0.040 0.000 0.779 31 G HN 0.358 nan 8.290 nan 0.000 0.539 32 N N 1.790 120.435 118.700 -0.092 0.000 2.605 32 N HA 0.010 4.750 4.740 -0.000 0.000 0.258 32 N C 0.738 176.202 175.510 -0.076 0.000 1.156 32 N CA -0.325 52.643 53.050 -0.136 0.000 1.008 32 N CB -0.583 37.722 38.487 -0.302 0.000 1.354 32 N HN 0.539 nan 8.380 nan 0.000 0.509 33 N N 1.069 119.751 118.700 -0.029 0.000 2.327 33 N HA 0.046 4.786 4.740 -0.000 0.000 0.231 33 N C -0.709 174.820 175.510 0.031 0.000 1.130 33 N CA -0.360 52.693 53.050 0.005 0.000 0.845 33 N CB 0.237 38.726 38.487 0.004 0.000 1.073 33 N HN 0.141 nan 8.380 nan 0.000 0.496 34 K N 1.460 121.893 120.400 0.055 0.000 2.334 34 K HA 0.165 4.485 4.320 -0.000 0.000 0.265 34 K C -0.324 176.380 176.600 0.175 0.000 1.039 34 K CA -0.669 55.674 56.287 0.093 0.000 0.920 34 K CB 1.413 33.973 32.500 0.100 0.000 1.160 34 K HN 0.226 nan 8.250 nan 0.000 0.451 35 M N 1.947 121.610 119.600 0.104 0.000 2.238 35 M HA 0.050 4.530 4.480 -0.000 0.000 0.350 35 M C 0.684 176.985 176.300 0.002 0.000 1.321 35 M CA 1.580 56.938 55.300 0.097 0.000 1.097 35 M CB -0.082 32.536 32.600 0.029 0.000 1.713 35 M HN 0.977 nan 8.290 nan 0.000 0.455 36 G N 5.527 114.277 108.800 -0.084 0.000 2.136 36 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.242 36 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.242 36 G C 0.094 174.666 174.900 -0.547 0.000 0.989 36 G CA 0.707 45.499 45.100 -0.513 0.000 0.682 36 G HN 1.032 nan 8.290 nan 0.000 0.522 37 Y N -0.322 119.897 120.300 -0.134 0.000 2.365 37 Y HA 0.034 4.584 4.550 -0.000 0.000 0.287 37 Y C 2.070 177.958 175.900 -0.021 0.000 1.162 37 Y CA 1.465 59.542 58.100 -0.038 0.000 1.260 37 Y CB -0.871 37.626 38.460 0.060 0.000 0.976 37 Y HN 0.640 nan 8.280 nan 0.000 0.548 38 F N -0.684 118.883 119.950 -0.638 0.000 2.797 38 F HA 0.437 4.964 4.527 -0.000 0.000 0.302 38 F C 0.017 175.722 175.800 -0.158 0.000 1.130 38 F CA -1.141 56.623 58.000 -0.393 0.000 1.387 38 F CB -0.889 37.752 39.000 -0.598 0.000 1.107 38 F HN -0.176 nan 8.300 nan 0.000 0.577 39 V N 1.573 121.169 119.914 -0.531 0.000 2.530 39 V HA 0.108 4.227 4.120 -0.000 0.000 0.282 39 V C 0.494 176.512 176.094 -0.126 0.000 1.048 39 V CA -0.502 61.630 62.300 -0.280 0.000 0.997 39 V CB 1.076 32.670 31.823 -0.381 0.000 0.987 39 V HN 0.243 nan 8.190 nan 0.000 0.477 40 T N 8.198 122.719 114.554 -0.055 0.000 2.751 40 T HA 0.190 4.540 4.350 -0.000 0.000 0.290 40 T C -2.239 172.407 174.700 -0.090 0.000 0.919 40 T CA -0.463 61.609 62.100 -0.046 0.000 1.136 40 T CB 0.371 69.226 68.868 -0.022 0.000 0.875 40 T HN 0.498 nan 8.240 nan 0.000 0.532 41 P HA 0.247 nan 4.420 nan 0.000 0.271 41 P C 0.664 177.868 177.300 -0.160 0.000 1.220 41 P CA -0.535 62.521 63.100 -0.073 0.000 0.768 41 P CB 0.801 32.505 31.700 0.006 0.000 0.848 42 R N 3.940 124.234 120.500 -0.343 0.000 2.073 42 R HA 0.005 4.345 4.340 -0.000 0.000 0.229 42 R C 0.316 176.221 176.300 -0.658 0.000 1.120 42 R CA 1.474 57.159 56.100 -0.692 0.000 0.967 42 R CB -0.164 29.288 30.300 -1.413 0.000 0.862 42 R HN 0.507 nan 8.270 nan 0.000 0.436 43 W N 0.260 121.575 121.300 0.027 0.000 2.767 43 W HA 0.305 4.965 4.660 -0.000 0.000 0.375 43 W C 1.340 177.873 176.519 0.023 0.000 1.461 43 W CA -0.939 56.423 57.345 0.028 0.000 1.415 43 W CB 0.041 29.522 29.460 0.034 0.000 1.581 43 W HN -0.082 nan 8.180 nan 0.000 0.672 44 K N 0.372 120.935 120.400 0.271 0.000 2.034 44 K HA -0.168 4.151 4.320 -0.000 0.000 0.214 44 K C 0.692 177.369 176.600 0.129 0.000 1.051 44 K CA 1.565 57.943 56.287 0.152 0.000 0.931 44 K CB -0.121 32.454 32.500 0.124 0.000 0.715 44 K HN 0.182 nan 8.250 nan 0.000 0.446 45 R N 0.425 121.018 120.500 0.155 0.000 2.740 45 R HA 0.250 4.590 4.340 -0.000 0.000 0.282 45 R C -0.967 175.421 176.300 0.147 0.000 0.969 45 R CA -1.060 55.111 56.100 0.118 0.000 0.918 45 R CB 1.393 31.745 30.300 0.087 0.000 1.175 45 R HN -0.058 nan 8.270 nan 0.000 0.464 46 L N 2.128 123.409 121.223 0.096 0.000 2.559 46 L HA 0.010 4.350 4.340 -0.000 0.000 0.282 46 L C 0.139 177.072 176.870 0.106 0.000 1.232 46 L CA 0.993 55.882 54.840 0.082 0.000 0.885 46 L CB 0.552 42.618 42.059 0.013 0.000 1.131 46 L HN 0.808 nan 8.230 nan 0.000 0.498 47 T N 0.334 114.981 114.554 0.156 0.000 2.912 47 T HA 0.304 4.654 4.350 -0.000 0.000 0.280 47 T C 0.790 175.528 174.700 0.062 0.000 0.989 47 T CA -0.186 62.004 62.100 0.149 0.000 0.995 47 T CB 1.043 70.068 68.868 0.262 0.000 1.077 47 T HN 0.738 nan 8.240 nan 0.000 0.531 48 E N -0.379 119.850 120.200 0.048 0.000 2.110 48 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 48 E C 1.595 178.073 176.600 -0.204 0.000 0.988 48 E CA 0.912 57.262 56.400 -0.083 0.000 0.804 48 E CB -0.279 29.407 29.700 -0.023 0.000 0.745 48 E HN 0.748 nan 8.360 nan 0.000 0.458 49 Y N 1.720 121.945 120.300 -0.125 0.000 2.081 49 Y HA -0.257 4.293 4.550 -0.000 0.000 0.280 49 Y C 1.723 177.568 175.900 -0.092 0.000 1.163 49 Y CA 2.333 60.390 58.100 -0.071 0.000 1.135 49 Y CB -0.368 38.198 38.460 0.177 0.000 0.970 49 Y HN 0.062 nan 8.280 nan 0.000 0.498 50 E N 0.378 120.383 120.200 -0.325 0.000 2.051 50 E HA -0.166 4.183 4.350 -0.000 0.000 0.192 50 E C 2.464 178.844 176.600 -0.367 0.000 0.991 50 E CA 1.068 57.200 56.400 -0.446 0.000 0.799 50 E CB -0.462 29.123 29.700 -0.191 0.000 0.748 50 E HN 0.570 nan 8.360 nan 0.000 0.449 51 A N 1.535 124.194 122.820 -0.268 0.000 1.873 51 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 51 A C 2.217 179.638 177.584 -0.272 0.000 1.193 51 A CA 1.385 53.269 52.037 -0.256 0.000 0.629 51 A CB -0.848 18.039 19.000 -0.189 0.000 0.826 51 A HN 0.162 nan 8.150 nan 0.000 0.447 52 L N -0.909 120.115 121.223 -0.333 0.000 2.456 52 L HA -0.083 4.257 4.340 -0.000 0.000 0.224 52 L C 2.207 178.922 176.870 -0.258 0.000 1.148 52 L CA 1.324 55.967 54.840 -0.329 0.000 0.825 52 L CB -0.428 41.302 42.059 -0.549 0.000 0.937 52 L HN 0.421 nan 8.230 nan 0.000 0.450 53 T N -1.868 112.502 114.554 -0.308 0.000 3.151 53 T HA 0.114 4.464 4.350 -0.000 0.000 0.239 53 T C 0.721 175.269 174.700 -0.254 0.000 0.979 53 T CA -0.220 61.719 62.100 -0.269 0.000 1.194 53 T CB 0.200 68.847 68.868 -0.368 0.000 0.982 53 T HN -0.154 nan 8.240 nan 0.000 0.428 54 V N 3.421 123.120 119.914 -0.357 0.000 2.557 54 V HA 0.000 4.120 4.120 -0.000 0.000 0.301 54 V C 0.260 176.113 176.094 -0.401 0.000 1.026 54 V CA 0.467 62.498 62.300 -0.449 0.000 1.137 54 V CB -1.205 30.242 31.823 -0.626 0.000 0.917 54 V HN 0.674 nan 8.190 nan 0.000 0.484 55 Y N 1.151 121.321 120.300 -0.217 0.000 4.838 55 Y HA -0.279 4.271 4.550 -0.000 0.000 0.247 55 Y C 1.607 177.456 175.900 -0.084 0.000 1.009 55 Y CA 0.582 58.507 58.100 -0.292 0.000 2.046 55 Y CB -2.180 36.112 38.460 -0.280 0.000 1.549 55 Y HN 0.688 nan 8.280 nan 0.000 0.651 56 A N -0.165 122.690 122.820 0.059 0.000 1.968 56 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 56 A C 1.348 178.975 177.584 0.072 0.000 1.169 56 A CA 1.166 53.229 52.037 0.042 0.000 0.638 56 A CB -0.156 18.837 19.000 -0.011 0.000 0.812 56 A HN 0.510 nan 8.150 nan 0.000 0.446 57 Q N 1.093 120.949 119.800 0.093 0.000 2.296 57 Q HA 0.166 4.506 4.340 -0.000 0.000 0.263 57 Q C -2.136 173.971 176.000 0.179 0.000 1.026 57 Q CA -2.006 53.820 55.803 0.039 0.000 0.912 57 Q CB 0.784 29.414 28.738 -0.180 0.000 1.198 57 Q HN 0.237 nan 8.270 nan 0.000 0.407 58 P HA -0.009 nan 4.420 nan 0.000 0.249 58 P C -0.960 176.515 177.300 0.291 0.000 1.686 58 P CA -0.032 63.219 63.100 0.253 0.000 0.873 58 P CB -0.110 31.765 31.700 0.292 0.000 1.828 59 N N 1.021 119.872 118.700 0.252 0.000 2.518 59 N HA 0.266 5.006 4.740 -0.000 0.000 0.266 59 N C 0.532 175.977 175.510 -0.108 0.000 1.196 59 N CA 0.030 53.149 53.050 0.115 0.000 0.947 59 N CB 0.708 39.297 38.487 0.170 0.000 1.098 59 N HN 0.203 nan 8.380 nan 0.000 0.450 60 A N 0.756 123.319 122.820 -0.428 0.000 2.257 60 A HA 0.202 4.522 4.320 -0.000 0.000 0.289 60 A C 0.867 178.315 177.584 -0.226 0.000 1.095 60 A CA -0.475 51.355 52.037 -0.346 0.000 0.836 60 A CB 0.229 18.972 19.000 -0.428 0.000 1.111 60 A HN 0.748 nan 8.150 nan 0.000 0.497 61 D N -0.191 120.213 120.400 0.007 0.000 2.309 61 D HA -0.202 4.438 4.640 -0.000 0.000 0.212 61 D C 1.285 177.678 176.300 0.155 0.000 0.968 61 D CA 1.387 55.444 54.000 0.095 0.000 0.882 61 D CB -0.419 40.464 40.800 0.139 0.000 0.918 61 D HN 0.791 nan 8.370 nan 0.000 0.503 62 W N 0.562 121.914 121.300 0.087 0.000 3.077 62 W HA 0.282 4.942 4.660 -0.000 0.000 0.245 62 W C -0.179 176.428 176.519 0.147 0.000 1.316 62 W CA -0.605 56.798 57.345 0.098 0.000 1.537 62 W CB -0.650 28.850 29.460 0.067 0.000 1.131 62 W HN -0.103 nan 8.180 nan 0.000 0.695 63 I N 2.024 122.555 120.570 -0.066 0.000 2.437 63 I HA 0.338 4.508 4.170 -0.000 0.000 0.279 63 I C 0.686 176.914 176.117 0.186 0.000 1.028 63 I CA -1.081 60.235 61.300 0.026 0.000 1.142 63 I CB 1.119 39.009 38.000 -0.183 0.000 1.266 63 I HN -0.157 nan 8.210 nan 0.000 0.461 64 A N 4.813 127.788 122.820 0.258 0.000 2.568 64 A HA 0.195 4.515 4.320 -0.000 0.000 0.273 64 A C 1.433 179.175 177.584 0.263 0.000 0.978 64 A CA 1.391 53.546 52.037 0.196 0.000 0.946 64 A CB -0.689 18.323 19.000 0.019 0.000 0.842 64 A HN 1.350 nan 8.150 nan 0.000 0.484 65 G N 1.752 110.716 108.800 0.273 0.000 2.232 65 G HA2 0.052 4.012 3.960 -0.000 0.000 0.226 65 G HA3 0.052 4.012 3.960 -0.000 0.000 0.226 65 G C 1.081 176.281 174.900 0.500 0.000 0.996 65 G CA 0.350 45.709 45.100 0.433 0.000 0.626 65 G HN 2.232 nan 8.290 nan 0.000 0.509 66 G N -0.135 108.905 108.800 0.400 0.000 2.432 66 G HA2 0.493 4.452 3.960 -0.000 0.000 0.239 66 G HA3 0.493 4.452 3.960 -0.000 0.000 0.239 66 G C 1.016 175.957 174.900 0.068 0.000 1.291 66 G CA 0.009 45.271 45.100 0.269 0.000 0.863 66 G HN 0.603 nan 8.290 nan 0.000 0.560 67 L N 1.024 122.213 121.223 -0.056 0.000 2.554 67 L HA 0.185 4.524 4.340 -0.000 0.000 0.225 67 L C 1.056 177.887 176.870 -0.064 0.000 1.104 67 L CA -0.172 54.584 54.840 -0.141 0.000 0.866 67 L CB -0.023 41.815 42.059 -0.368 0.000 1.047 67 L HN 0.425 nan 8.230 nan 0.000 0.468 68 D N 0.032 120.400 120.400 -0.054 0.000 2.447 68 D HA 0.147 4.787 4.640 -0.000 0.000 0.265 68 D C -0.776 175.564 176.300 0.067 0.000 1.250 68 D CA -0.247 53.715 54.000 -0.062 0.000 1.046 68 D CB 1.206 41.901 40.800 -0.175 0.000 1.095 68 D HN 0.014 nan 8.370 nan 0.000 0.555 69 W N -1.129 120.144 121.300 -0.045 0.000 3.029 69 W HA 0.514 5.174 4.660 -0.000 0.000 0.339 69 W C -0.209 176.323 176.519 0.022 0.000 1.198 69 W CA -0.815 56.537 57.345 0.011 0.000 1.148 69 W CB 0.135 29.597 29.460 0.005 0.000 1.451 69 W HN 0.770 nan 8.180 nan 0.000 0.564 70 G N 1.479 110.557 108.800 0.463 0.000 2.781 70 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.683 70 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.683 70 G C -0.852 174.121 174.900 0.121 0.000 1.390 70 G CA -0.172 45.082 45.100 0.256 0.000 0.850 70 G HN 0.826 nan 8.290 nan 0.000 0.557 71 D N -0.689 119.729 120.400 0.030 0.000 2.384 71 D HA 0.423 5.062 4.640 -0.000 0.000 0.244 71 D C 0.746 177.025 176.300 -0.034 0.000 1.251 71 D CA -0.288 53.712 54.000 -0.001 0.000 0.961 71 D CB 0.348 41.137 40.800 -0.017 0.000 1.116 71 D HN 0.422 nan 8.370 nan 0.000 0.484 72 W N -0.569 120.880 121.300 0.249 0.000 2.093 72 W HA 0.087 4.747 4.660 -0.000 0.000 0.352 72 W C 2.101 178.650 176.519 0.050 0.000 1.294 72 W CA -0.099 57.331 57.345 0.141 0.000 1.290 72 W CB 0.335 29.882 29.460 0.146 0.000 1.149 72 W HN 0.395 nan 8.180 nan 0.000 0.606 73 T N -1.872 112.849 114.554 0.278 0.000 2.896 73 T HA -0.101 4.248 4.350 -0.000 0.000 0.263 73 T C 0.431 175.183 174.700 0.087 0.000 1.050 73 T CA 0.741 62.914 62.100 0.122 0.000 1.140 73 T CB 0.036 68.947 68.868 0.071 0.000 0.877 73 T HN 0.466 nan 8.240 nan 0.000 0.457 74 Q N 0.198 120.049 119.800 0.085 0.000 2.271 74 Q HA 0.482 4.821 4.340 -0.000 0.000 0.268 74 Q C -1.588 174.403 176.000 -0.015 0.000 1.021 74 Q CA -0.828 54.976 55.803 0.000 0.000 0.802 74 Q CB 1.769 30.465 28.738 -0.070 0.000 1.282 74 Q HN 0.294 nan 8.270 nan 0.000 0.431 75 K N 1.856 122.258 120.400 0.003 0.000 2.316 75 K HA 0.488 4.808 4.320 -0.000 0.000 0.234 75 K C -0.732 175.867 176.600 -0.002 0.000 1.054 75 K CA -0.797 55.524 56.287 0.057 0.000 0.879 75 K CB 0.895 33.505 32.500 0.182 0.000 1.252 75 K HN 0.320 nan 8.250 nan 0.000 0.471 76 F N 1.282 121.196 119.950 -0.060 0.000 2.444 76 F HA 0.062 4.589 4.527 -0.000 0.000 0.331 76 F C 1.373 177.156 175.800 -0.028 0.000 1.167 76 F CA -0.046 57.931 58.000 -0.038 0.000 1.262 76 F CB 0.194 39.192 39.000 -0.002 0.000 1.196 76 F HN 0.243 nan 8.300 nan 0.000 0.583 77 H N 1.081 120.259 119.070 0.181 0.000 3.034 77 H HA 0.165 4.721 4.556 -0.000 0.000 0.324 77 H C 1.175 176.571 175.328 0.113 0.000 1.015 77 H CA 1.528 57.640 56.048 0.106 0.000 1.429 77 H CB 0.353 30.160 29.762 0.074 0.000 1.429 77 H HN 0.856 nan 8.280 nan 0.000 0.585 78 G N 2.094 110.996 108.800 0.170 0.000 2.284 78 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 78 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 78 G C 0.990 175.941 174.900 0.085 0.000 1.009 78 G CA 0.328 45.496 45.100 0.113 0.000 0.625 78 G HN 1.330 nan 8.290 nan 0.000 0.501 79 G N -0.643 108.220 108.800 0.106 0.000 2.211 79 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.201 79 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.201 79 G C 0.308 175.283 174.900 0.125 0.000 0.997 79 G CA 1.040 46.198 45.100 0.097 0.000 0.652 79 G HN 1.002 nan 8.290 nan 0.000 0.500 80 R N 2.164 122.726 120.500 0.104 0.000 2.504 80 R HA 0.212 4.552 4.340 -0.000 0.000 0.291 80 R C -1.857 174.568 176.300 0.208 0.000 0.974 80 R CA -0.410 55.711 56.100 0.036 0.000 1.077 80 R CB 0.307 30.430 30.300 -0.295 0.000 0.926 80 R HN 0.229 nan 8.270 nan 0.000 0.407 81 P HA 0.011 nan 4.420 nan 0.000 0.272 81 P C -0.002 177.408 177.300 0.184 0.000 1.230 81 P CA -0.103 63.249 63.100 0.419 0.000 0.788 81 P CB 0.841 32.976 31.700 0.725 0.000 0.949 82 S N 0.213 115.742 115.700 -0.285 0.000 2.365 82 S HA -0.088 4.382 4.470 -0.000 0.000 0.225 82 S C 0.390 174.559 174.600 -0.718 0.000 1.039 82 S CA 1.152 58.896 58.200 -0.761 0.000 1.033 82 S CB -0.295 61.910 63.200 -1.658 0.000 0.887 82 S HN 0.556 nan 8.310 nan 0.000 0.447 83 W N -0.235 120.852 121.300 -0.354 0.000 3.129 83 W HA 0.605 5.264 4.660 -0.000 0.000 0.333 83 W C 0.047 176.685 176.519 0.200 0.000 1.141 83 W CA -0.897 56.385 57.345 -0.105 0.000 1.224 83 W CB 1.476 30.829 29.460 -0.178 0.000 1.393 83 W HN 0.163 nan 8.180 nan 0.000 0.499 84 G N 1.335 110.364 108.800 0.383 0.000 2.660 84 G HA2 0.148 4.108 3.960 -0.000 0.000 0.290 84 G HA3 0.148 4.108 3.960 -0.000 0.000 0.290 84 G C 0.176 175.258 174.900 0.303 0.000 1.432 84 G CA -0.629 44.722 45.100 0.417 0.000 0.807 84 G HN 0.348 nan 8.290 nan 0.000 0.485 85 N N 0.254 119.161 118.700 0.345 0.000 2.289 85 N HA -0.121 4.618 4.740 -0.000 0.000 0.184 85 N C 1.909 177.576 175.510 0.263 0.000 1.016 85 N CA 1.489 54.721 53.050 0.304 0.000 0.872 85 N CB 0.093 38.766 38.487 0.310 0.000 0.973 85 N HN 0.877 nan 8.380 nan 0.000 0.433 86 E N 0.928 121.276 120.200 0.247 0.000 2.401 86 E HA -0.114 4.235 4.350 -0.000 0.000 0.199 86 E C 1.052 177.766 176.600 0.190 0.000 1.023 86 E CA 1.216 57.732 56.400 0.193 0.000 0.859 86 E CB -0.482 29.314 29.700 0.159 0.000 0.780 86 E HN 0.333 nan 8.360 nan 0.000 0.523 87 T N -2.429 112.267 114.554 0.237 0.000 3.129 87 T HA 0.054 4.404 4.350 -0.000 0.000 0.251 87 T C 0.540 175.423 174.700 0.306 0.000 1.117 87 T CA 0.394 62.663 62.100 0.281 0.000 1.034 87 T CB 0.568 69.632 68.868 0.327 0.000 0.968 87 T HN 0.090 nan 8.240 nan 0.000 0.526 88 T N -0.080 114.612 114.554 0.229 0.000 2.932 88 T HA 0.303 4.653 4.350 -0.000 0.000 0.318 88 T C -0.015 174.807 174.700 0.204 0.000 1.265 88 T CA -0.615 61.554 62.100 0.114 0.000 1.036 88 T CB 1.929 70.680 68.868 -0.195 0.000 1.209 88 T HN -0.090 nan 8.240 nan 0.000 0.484 89 E N 1.949 122.303 120.200 0.256 0.000 2.158 89 E HA 0.111 4.460 4.350 -0.000 0.000 0.191 89 E C 0.777 177.551 176.600 0.290 0.000 0.982 89 E CA 0.412 56.977 56.400 0.274 0.000 0.823 89 E CB 0.019 29.884 29.700 0.275 0.000 0.766 89 E HN 0.569 nan 8.360 nan 0.000 0.468 90 L N 2.016 123.388 121.223 0.248 0.000 2.461 90 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 90 L C 0.783 177.796 176.870 0.238 0.000 1.197 90 L CA 0.316 55.297 54.840 0.235 0.000 0.836 90 L CB 0.227 42.419 42.059 0.222 0.000 1.105 90 L HN -0.139 nan 8.230 nan 0.000 0.477 91 R N 0.811 121.317 120.500 0.011 0.000 2.795 91 R HA 0.693 5.032 4.340 -0.000 0.000 0.275 91 R C -0.658 175.214 176.300 -0.715 0.000 0.981 91 R CA -0.597 55.214 56.100 -0.481 0.000 0.917 91 R CB 2.210 31.879 30.300 -1.051 0.000 1.202 91 R HN 0.668 nan 8.270 nan 0.000 0.469 92 T N -1.172 112.857 114.554 -0.875 0.000 2.769 92 T HA 0.211 4.561 4.350 -0.000 0.000 0.306 92 T C 0.415 174.939 174.700 -0.293 0.000 1.400 92 T CA -0.505 61.261 62.100 -0.558 0.000 1.007 92 T CB 1.523 69.853 68.868 -0.895 0.000 1.392 92 T HN 0.099 nan 8.240 nan 0.000 0.500 93 V N 1.148 121.038 119.914 -0.039 0.000 2.719 93 V HA 0.245 4.364 4.120 -0.000 0.000 0.252 93 V C 0.420 176.501 176.094 -0.022 0.000 1.065 93 V CA 1.474 63.805 62.300 0.051 0.000 1.086 93 V CB -0.132 31.737 31.823 0.077 0.000 0.700 93 V HN 0.819 nan 8.190 nan 0.000 0.467 94 D N -2.655 117.670 120.400 -0.126 0.000 2.688 94 D HA 0.107 4.747 4.640 -0.000 0.000 0.210 94 D C -0.265 175.970 176.300 -0.107 0.000 1.333 94 D CA -0.560 53.430 54.000 -0.018 0.000 0.920 94 D CB 0.620 41.482 40.800 0.103 0.000 1.554 94 D HN 0.108 nan 8.370 nan 0.000 0.579 95 W N 2.296 123.570 121.300 -0.043 0.000 2.611 95 W HA 0.039 4.699 4.660 -0.000 0.000 0.251 95 W C 1.466 177.778 176.519 -0.344 0.000 1.265 95 W CA -0.020 57.194 57.345 -0.218 0.000 1.295 95 W CB 0.025 29.271 29.460 -0.357 0.000 1.129 95 W HN 0.387 nan 8.180 nan 0.000 0.630 96 F N -0.022 119.997 119.950 0.115 0.000 2.765 96 F HA 0.108 4.635 4.527 -0.000 0.000 0.302 96 F C 1.845 177.597 175.800 -0.081 0.000 1.111 96 F CA 0.498 58.465 58.000 -0.054 0.000 1.359 96 F CB -0.385 38.465 39.000 -0.250 0.000 1.097 96 F HN -0.225 nan 8.300 nan 0.000 0.577 97 K N -0.471 119.992 120.400 0.105 0.000 2.097 97 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 97 K C 1.066 177.683 176.600 0.029 0.000 1.050 97 K CA 0.488 56.797 56.287 0.036 0.000 0.938 97 K CB -0.332 32.177 32.500 0.015 0.000 0.718 97 K HN 0.285 nan 8.250 nan 0.000 0.442 98 H N 1.561 120.628 119.070 -0.005 0.000 3.092 98 H HA -0.042 4.513 4.556 -0.000 0.000 0.332 98 H C -0.509 174.846 175.328 0.045 0.000 1.029 98 H CA 0.668 56.725 56.048 0.015 0.000 1.376 98 H CB 0.508 30.287 29.762 0.029 0.000 1.329 98 H HN -0.070 nan 8.280 nan 0.000 0.598 99 R N 3.514 123.631 120.500 -0.640 0.000 2.533 99 R HA 0.073 4.412 4.340 -0.000 0.000 0.288 99 R C -1.113 174.981 176.300 -0.343 0.000 1.039 99 R CA -0.897 55.014 56.100 -0.315 0.000 0.909 99 R CB 1.324 31.548 30.300 -0.128 0.000 1.195 99 R HN 0.736 nan 8.270 nan 0.000 0.438 100 D N 4.004 124.329 120.400 -0.125 0.000 2.358 100 D HA 0.125 4.765 4.640 -0.000 0.000 0.258 100 D C -1.489 174.837 176.300 0.044 0.000 1.223 100 D CA -1.902 52.086 54.000 -0.020 0.000 0.886 100 D CB 1.320 42.079 40.800 -0.068 0.000 1.120 100 D HN 0.106 nan 8.370 nan 0.000 0.482 101 P HA -0.090 nan 4.420 nan 0.000 0.220 101 P C 1.081 178.380 177.300 -0.001 0.000 1.144 101 P CA 0.923 64.132 63.100 0.181 0.000 0.800 101 P CB 0.186 31.986 31.700 0.167 0.000 0.772 102 L N -1.733 119.467 121.223 -0.038 0.000 2.591 102 L HA 0.166 4.506 4.340 -0.000 0.000 0.228 102 L C 0.486 177.229 176.870 -0.211 0.000 1.133 102 L CA -0.040 54.743 54.840 -0.094 0.000 0.880 102 L CB -0.547 41.504 42.059 -0.014 0.000 1.033 102 L HN -0.101 nan 8.230 nan 0.000 0.450 103 R N 0.860 121.109 120.500 -0.418 0.000 3.322 103 R HA -0.188 4.152 4.340 -0.000 0.000 0.253 103 R C -0.306 175.702 176.300 -0.487 0.000 0.987 103 R CA 0.407 55.992 56.100 -0.859 0.000 0.666 103 R CB -1.748 28.309 30.300 -0.404 0.000 1.072 103 R HN 0.404 nan 8.270 nan 0.000 0.447 104 R N 1.734 122.057 120.500 -0.296 0.000 2.210 104 R HA 0.185 4.524 4.340 -0.000 0.000 0.338 104 R C 0.496 177.083 176.300 0.478 0.000 1.062 104 R CA -0.334 55.835 56.100 0.116 0.000 0.902 104 R CB 0.528 30.942 30.300 0.190 0.000 1.050 104 R HN 0.287 nan 8.270 nan 0.000 0.461 105 W N 2.346 123.848 121.300 0.336 0.000 2.630 105 W HA 0.250 4.910 4.660 -0.000 0.000 0.365 105 W C 1.153 177.915 176.519 0.405 0.000 1.270 105 W CA -0.957 56.625 57.345 0.394 0.000 1.291 105 W CB -0.298 29.354 29.460 0.319 0.000 1.440 105 W HN 0.506 nan 8.180 nan 0.000 0.652 106 H N 1.090 120.452 119.070 0.486 0.000 2.289 106 H HA -0.236 4.320 4.556 -0.000 0.000 0.294 106 H C 2.105 177.348 175.328 -0.142 0.000 1.095 106 H CA 3.521 59.712 56.048 0.238 0.000 1.256 106 H CB -0.474 29.440 29.762 0.253 0.000 1.359 106 H HN 0.544 nan 8.280 nan 0.000 0.487 107 A N 1.131 123.711 122.820 -0.400 0.000 1.865 107 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 107 A C -0.074 177.177 177.584 -0.556 0.000 1.191 107 A CA 1.877 53.578 52.037 -0.560 0.000 0.623 107 A CB -1.469 16.980 19.000 -0.919 0.000 0.826 107 A HN 0.435 nan 8.150 nan 0.000 0.444 108 P HA -0.146 nan 4.420 nan 0.000 0.218 108 P C 1.389 178.502 177.300 -0.312 0.000 1.149 108 P CA 1.130 63.971 63.100 -0.432 0.000 0.817 108 P CB -0.154 31.308 31.700 -0.397 0.000 0.785 109 Y N 1.141 121.149 120.300 -0.487 0.000 2.114 109 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 109 Y C 2.023 177.624 175.900 -0.498 0.000 1.143 109 Y CA 1.509 59.253 58.100 -0.593 0.000 1.135 109 Y CB -1.010 36.803 38.460 -1.078 0.000 0.980 109 Y HN -0.182 nan 8.280 nan 0.000 0.499 110 V N -0.978 118.610 119.914 -0.544 0.000 2.871 110 V HA -0.107 4.013 4.120 -0.000 0.000 0.256 110 V C 2.198 178.117 176.094 -0.291 0.000 1.082 110 V CA 1.861 63.891 62.300 -0.450 0.000 1.105 110 V CB -0.796 30.858 31.823 -0.283 0.000 0.713 110 V HN 0.363 nan 8.190 nan 0.000 0.473 111 K N 0.681 120.926 120.400 -0.258 0.000 2.001 111 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 111 K C 1.878 178.382 176.600 -0.161 0.000 1.048 111 K CA 2.213 58.398 56.287 -0.169 0.000 0.932 111 K CB -0.310 32.093 32.500 -0.161 0.000 0.715 111 K HN 0.488 nan 8.250 nan 0.000 0.437 112 D N 0.643 120.914 120.400 -0.214 0.000 2.092 112 D HA -0.171 4.469 4.640 -0.000 0.000 0.193 112 D C 1.791 177.982 176.300 -0.180 0.000 0.994 112 D CA 1.256 55.147 54.000 -0.181 0.000 0.828 112 D CB -0.113 40.567 40.800 -0.200 0.000 0.963 112 D HN 0.229 nan 8.370 nan 0.000 0.450 113 K N 0.305 120.514 120.400 -0.318 0.000 2.152 113 K HA -0.091 4.228 4.320 -0.000 0.000 0.206 113 K C 1.925 178.478 176.600 -0.077 0.000 1.048 113 K CA 1.157 57.288 56.287 -0.259 0.000 0.933 113 K CB -0.033 32.187 32.500 -0.468 0.000 0.721 113 K HN 0.070 nan 8.250 nan 0.000 0.447 114 A N 1.284 124.064 122.820 -0.067 0.000 1.930 114 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 114 A C 1.757 179.414 177.584 0.121 0.000 1.175 114 A CA 1.524 53.601 52.037 0.066 0.000 0.627 114 A CB -0.364 18.652 19.000 0.027 0.000 0.815 114 A HN 0.443 nan 8.150 nan 0.000 0.443 115 E N -0.135 120.097 120.200 0.052 0.000 2.077 115 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 115 E C 1.931 178.613 176.600 0.138 0.000 0.989 115 E CA 1.417 57.863 56.400 0.076 0.000 0.800 115 E CB -0.229 29.485 29.700 0.023 0.000 0.746 115 E HN 0.741 nan 8.360 nan 0.000 0.452 116 E N 0.436 120.699 120.200 0.106 0.000 2.153 116 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 116 E C 1.635 178.437 176.600 0.336 0.000 0.988 116 E CA 0.828 57.310 56.400 0.137 0.000 0.811 116 E CB -0.186 29.563 29.700 0.081 0.000 0.746 116 E HN 0.425 nan 8.360 nan 0.000 0.466 117 W N 1.620 122.963 121.300 0.071 0.000 2.378 117 W HA -0.193 4.467 4.660 -0.000 0.000 0.313 117 W C 1.900 178.489 176.519 0.116 0.000 1.197 117 W CA 0.820 58.218 57.345 0.088 0.000 1.304 117 W CB 0.096 29.578 29.460 0.038 0.000 1.148 117 W HN -0.032 nan 8.180 nan 0.000 0.494 118 R N -0.748 119.823 120.500 0.118 0.000 2.115 118 R HA -0.204 4.136 4.340 -0.000 0.000 0.230 118 R C 2.135 178.452 176.300 0.029 0.000 1.111 118 R CA 1.540 57.596 56.100 -0.074 0.000 0.976 118 R CB -1.224 29.064 30.300 -0.021 0.000 0.870 118 R HN 0.345 nan 8.270 nan 0.000 0.445 119 Y N 2.009 122.330 120.300 0.034 0.000 2.224 119 Y HA -0.208 4.342 4.550 -0.000 0.000 0.289 119 Y C 2.249 178.222 175.900 0.122 0.000 1.146 119 Y CA 1.722 59.865 58.100 0.072 0.000 1.182 119 Y CB -0.020 38.498 38.460 0.096 0.000 0.983 119 Y HN -0.081 nan 8.280 nan 0.000 0.524 120 T N -0.007 114.809 114.554 0.437 0.000 2.746 120 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 120 T C 1.683 176.410 174.700 0.046 0.000 1.039 120 T CA 1.548 63.884 62.100 0.394 0.000 1.142 120 T CB -0.471 68.729 68.868 0.554 0.000 0.866 120 T HN 0.532 nan 8.240 nan 0.000 0.444 121 D N 0.555 120.869 120.400 -0.143 0.000 2.123 121 D HA -0.126 4.513 4.640 -0.000 0.000 0.196 121 D C 2.327 178.501 176.300 -0.209 0.000 0.992 121 D CA 1.043 54.875 54.000 -0.280 0.000 0.833 121 D CB 0.061 40.596 40.800 -0.442 0.000 0.954 121 D HN 0.216 nan 8.370 nan 0.000 0.455 122 R N -0.798 119.596 120.500 -0.176 0.000 2.075 122 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 122 R C 2.277 178.449 176.300 -0.213 0.000 1.126 122 R CA 0.971 56.958 56.100 -0.188 0.000 0.963 122 R CB -0.546 29.631 30.300 -0.205 0.000 0.858 122 R HN 0.205 nan 8.270 nan 0.000 0.435 123 F N 1.093 120.814 119.950 -0.382 0.000 2.069 123 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 123 F C 1.577 177.125 175.800 -0.419 0.000 1.113 123 F CA 1.593 59.308 58.000 -0.475 0.000 1.214 123 F CB -0.385 38.114 39.000 -0.836 0.000 0.978 123 F HN -0.070 nan 8.300 nan 0.000 0.474 124 L N -0.055 120.747 121.223 -0.703 0.000 2.083 124 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 124 L C 2.565 179.222 176.870 -0.356 0.000 1.083 124 L CA 1.552 55.895 54.840 -0.829 0.000 0.752 124 L CB -0.884 40.691 42.059 -0.807 0.000 0.899 124 L HN 0.297 nan 8.230 nan 0.000 0.433 125 Q N -0.435 119.218 119.800 -0.244 0.000 2.119 125 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 125 Q C 2.301 178.223 176.000 -0.130 0.000 0.972 125 Q CA 1.344 57.076 55.803 -0.118 0.000 0.847 125 Q CB -0.235 28.433 28.738 -0.115 0.000 0.903 125 Q HN 0.610 nan 8.270 nan 0.000 0.433 126 G N -0.322 108.351 108.800 -0.211 0.000 2.394 126 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.215 126 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.215 126 G C 1.155 175.935 174.900 -0.200 0.000 1.165 126 G CA 0.383 45.370 45.100 -0.188 0.000 0.784 126 G HN 0.344 nan 8.290 nan 0.000 0.535 127 Y N 2.726 122.736 120.300 -0.483 0.000 2.145 127 Y HA -0.234 4.315 4.550 -0.000 0.000 0.286 127 Y C 3.216 179.030 175.900 -0.144 0.000 1.145 127 Y CA 2.297 60.141 58.100 -0.427 0.000 1.148 127 Y CB -0.131 37.843 38.460 -0.810 0.000 0.981 127 Y HN 0.323 nan 8.280 nan 0.000 0.507 128 S N 0.149 115.955 115.700 0.177 0.000 2.368 128 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 128 S C 2.194 176.778 174.600 -0.027 0.000 1.029 128 S CA 0.890 59.174 58.200 0.139 0.000 0.988 128 S CB -1.110 62.225 63.200 0.225 0.000 0.838 128 S HN 0.492 nan 8.310 nan 0.000 0.462 129 A N 1.483 124.275 122.820 -0.047 0.000 2.015 129 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 129 A C 1.864 179.391 177.584 -0.095 0.000 1.163 129 A CA 1.579 53.576 52.037 -0.067 0.000 0.646 129 A CB -0.777 18.185 19.000 -0.065 0.000 0.806 129 A HN 0.517 nan 8.150 nan 0.000 0.448 130 D N -1.370 118.947 120.400 -0.138 0.000 2.349 130 D HA 0.218 4.858 4.640 -0.000 0.000 0.215 130 D C 1.275 177.465 176.300 -0.184 0.000 1.016 130 D CA 1.039 54.945 54.000 -0.157 0.000 0.870 130 D CB -0.162 40.527 40.800 -0.185 0.000 0.917 130 D HN 0.480 nan 8.370 nan 0.000 0.524 131 G N 1.194 109.876 108.800 -0.198 0.000 2.249 131 G HA2 -0.390 3.569 3.960 -0.000 0.000 0.273 131 G HA3 -0.390 3.569 3.960 -0.000 0.000 0.273 131 G C 0.901 175.648 174.900 -0.255 0.000 1.036 131 G CA 0.593 45.583 45.100 -0.185 0.000 0.824 131 G HN 0.437 nan 8.290 nan 0.000 0.504 132 Q N -1.230 118.279 119.800 -0.487 0.000 2.437 132 Q HA 0.057 4.397 4.340 -0.000 0.000 0.210 132 Q C 2.532 178.328 176.000 -0.339 0.000 0.972 132 Q CA 0.980 56.464 55.803 -0.531 0.000 0.903 132 Q CB -0.032 28.159 28.738 -0.912 0.000 0.967 132 Q HN 0.693 nan 8.270 nan 0.000 0.486 133 I N 0.761 121.190 120.570 -0.236 0.000 2.493 133 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 133 I C 1.752 177.894 176.117 0.043 0.000 1.160 133 I CA 1.153 62.486 61.300 0.056 0.000 1.445 133 I CB -0.013 38.045 38.000 0.097 0.000 1.086 133 I HN 0.010 nan 8.210 nan 0.000 0.433 134 R N 0.537 121.027 120.500 -0.017 0.000 2.139 134 R HA -0.106 4.234 4.340 -0.000 0.000 0.243 134 R C 1.849 178.168 176.300 0.031 0.000 1.145 134 R CA 1.386 57.487 56.100 0.003 0.000 0.976 134 R CB -0.572 29.714 30.300 -0.024 0.000 0.866 134 R HN 0.454 nan 8.270 nan 0.000 0.449 135 A N 0.371 123.209 122.820 0.030 0.000 2.337 135 A HA 0.140 4.460 4.320 -0.000 0.000 0.227 135 A C 0.682 178.325 177.584 0.099 0.000 1.259 135 A CA -0.317 51.750 52.037 0.049 0.000 0.870 135 A CB -0.074 18.939 19.000 0.023 0.000 0.927 135 A HN 0.170 nan 8.150 nan 0.000 0.497 136 M N 1.469 121.154 119.600 0.143 0.000 2.146 136 M HA 0.156 4.635 4.480 -0.000 0.000 0.357 136 M C -0.011 176.428 176.300 0.232 0.000 1.261 136 M CA -0.471 54.958 55.300 0.216 0.000 1.106 136 M CB 0.411 33.176 32.600 0.275 0.000 1.612 136 M HN 0.373 nan 8.290 nan 0.000 0.470 137 N N 6.367 125.237 118.700 0.282 0.000 2.411 137 N HA 0.012 4.752 4.740 -0.000 0.000 0.265 137 N C -2.153 173.546 175.510 0.315 0.000 1.266 137 N CA -0.747 52.487 53.050 0.308 0.000 0.889 137 N CB 1.020 39.775 38.487 0.447 0.000 1.069 137 N HN 0.459 nan 8.380 nan 0.000 0.476 138 P HA -0.111 nan 4.420 nan 0.000 0.215 138 P C 1.122 178.559 177.300 0.228 0.000 1.157 138 P CA 1.722 64.951 63.100 0.215 0.000 0.874 138 P CB 0.135 31.932 31.700 0.163 0.000 0.790 139 T N -1.386 113.308 114.554 0.233 0.000 2.746 139 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 139 T C 1.449 176.323 174.700 0.289 0.000 1.039 139 T CA 1.027 63.268 62.100 0.235 0.000 1.142 139 T CB -0.958 68.058 68.868 0.247 0.000 0.866 139 T HN 0.298 nan 8.240 nan 0.000 0.444 140 W N 2.830 124.173 121.300 0.072 0.000 2.355 140 W HA -0.148 4.512 4.660 -0.000 0.000 0.309 140 W C 2.404 179.055 176.519 0.219 0.000 1.206 140 W CA 1.323 58.659 57.345 -0.015 0.000 1.284 140 W CB -0.402 28.827 29.460 -0.386 0.000 1.145 140 W HN 0.166 nan 8.180 nan 0.000 0.502 141 R N 0.619 121.256 120.500 0.229 0.000 2.070 141 R HA -0.184 4.156 4.340 -0.000 0.000 0.232 141 R C 1.808 178.250 176.300 0.238 0.000 1.138 141 R CA 2.350 58.580 56.100 0.217 0.000 0.936 141 R CB -0.777 29.701 30.300 0.298 0.000 0.839 141 R HN 0.025 nan 8.270 nan 0.000 0.429 142 D N -0.529 119.997 120.400 0.209 0.000 2.224 142 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 142 D C 1.568 177.858 176.300 -0.017 0.000 0.965 142 D CA 1.061 55.126 54.000 0.108 0.000 0.852 142 D CB 0.146 40.988 40.800 0.070 0.000 0.947 142 D HN 0.525 nan 8.370 nan 0.000 0.494 143 E N -0.613 119.581 120.200 -0.011 0.000 2.134 143 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 143 E C 1.599 178.065 176.600 -0.223 0.000 0.937 143 E CA 0.017 56.325 56.400 -0.153 0.000 0.874 143 E CB 0.018 29.615 29.700 -0.171 0.000 0.853 143 E HN 0.020 nan 8.360 nan 0.000 0.471 144 F N 0.819 120.710 119.950 -0.098 0.000 2.293 144 F HA -0.023 4.504 4.527 -0.000 0.000 0.297 144 F C 2.087 177.841 175.800 -0.077 0.000 1.089 144 F CA 0.330 58.264 58.000 -0.111 0.000 1.377 144 F CB 0.051 38.581 39.000 -0.783 0.000 1.051 144 F HN 0.146 nan 8.300 nan 0.000 0.511 145 I N -0.075 120.443 120.570 -0.086 0.000 2.270 145 I HA -0.224 3.946 4.170 -0.000 0.000 0.239 145 I C 2.358 178.613 176.117 0.230 0.000 1.080 145 I CA 1.106 62.474 61.300 0.113 0.000 1.383 145 I CB -1.539 36.532 38.000 0.118 0.000 1.097 145 I HN 0.220 nan 8.210 nan 0.000 0.420 146 N N 1.104 119.922 118.700 0.197 0.000 2.043 146 N HA -0.250 4.490 4.740 -0.000 0.000 0.193 146 N C 2.160 177.660 175.510 -0.016 0.000 1.037 146 N CA 1.716 54.842 53.050 0.126 0.000 0.851 146 N CB 0.262 38.691 38.487 -0.098 0.000 1.027 146 N HN 0.304 nan 8.380 nan 0.000 0.422 147 R N -0.974 119.446 120.500 -0.133 0.000 2.055 147 R HA -0.048 4.291 4.340 -0.000 0.000 0.221 147 R C 2.043 178.196 176.300 -0.245 0.000 1.154 147 R CA 0.881 56.798 56.100 -0.306 0.000 0.975 147 R CB -0.326 29.599 30.300 -0.625 0.000 0.869 147 R HN 0.250 nan 8.270 nan 0.000 0.437 148 Y N -0.902 119.509 120.300 0.185 0.000 2.243 148 Y HA -0.155 4.395 4.550 -0.000 0.000 0.293 148 Y C 2.254 178.474 175.900 0.533 0.000 1.124 148 Y CA 1.080 59.449 58.100 0.448 0.000 1.159 148 Y CB -0.426 38.302 38.460 0.446 0.000 1.008 148 Y HN 0.286 nan 8.280 nan 0.000 0.527 149 W N 1.066 122.471 121.300 0.174 0.000 2.381 149 W HA -0.118 4.542 4.660 -0.000 0.000 0.301 149 W C 2.101 178.589 176.519 -0.051 0.000 1.205 149 W CA 1.183 58.342 57.345 -0.309 0.000 1.285 149 W CB -0.442 28.732 29.460 -0.477 0.000 1.133 149 W HN 0.168 nan 8.180 nan 0.000 0.521 150 G N 0.948 109.769 108.800 0.034 0.000 2.476 150 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 150 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 150 G C 1.625 176.472 174.900 -0.088 0.000 1.164 150 G CA 1.762 46.800 45.100 -0.103 0.000 0.768 150 G HN 0.388 nan 8.290 nan 0.000 0.560 151 A N 0.154 123.004 122.820 0.049 0.000 1.978 151 A HA 0.027 4.347 4.320 -0.000 0.000 0.220 151 A C 2.141 179.610 177.584 -0.192 0.000 1.170 151 A CA 1.512 53.592 52.037 0.072 0.000 0.636 151 A CB -0.549 18.537 19.000 0.143 0.000 0.810 151 A HN 0.388 nan 8.150 nan 0.000 0.448 152 F N 1.089 120.790 119.950 -0.415 0.000 2.333 152 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 152 F C 1.813 177.250 175.800 -0.606 0.000 1.083 152 F CA 1.215 58.918 58.000 -0.496 0.000 1.395 152 F CB -0.284 38.490 39.000 -0.376 0.000 1.056 152 F HN 0.304 nan 8.300 nan 0.000 0.529 153 L N -1.353 119.468 121.223 -0.671 0.000 2.079 153 L HA -0.142 4.197 4.340 -0.000 0.000 0.210 153 L C 1.898 178.243 176.870 -0.875 0.000 1.081 153 L CA 1.861 56.225 54.840 -0.794 0.000 0.752 153 L CB -2.032 39.539 42.059 -0.813 0.000 0.896 153 L HN 0.011 nan 8.230 nan 0.000 0.433 154 F N 0.655 120.068 119.950 -0.895 0.000 2.293 154 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 154 F C 2.610 177.721 175.800 -1.148 0.000 1.086 154 F CA 1.452 58.815 58.000 -1.061 0.000 1.375 154 F CB -0.818 37.151 39.000 -1.718 0.000 1.045 154 F HN 0.374 nan 8.300 nan 0.000 0.516 155 N N 0.699 118.676 118.700 -1.205 0.000 2.109 155 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 155 N C 1.744 176.986 175.510 -0.448 0.000 1.034 155 N CA 1.384 54.009 53.050 -0.708 0.000 0.846 155 N CB -0.006 38.100 38.487 -0.634 0.000 1.010 155 N HN 0.187 nan 8.380 nan 0.000 0.425 156 E N 0.158 119.971 120.200 -0.646 0.000 2.077 156 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 156 E C 1.777 178.253 176.600 -0.207 0.000 0.989 156 E CA 0.710 56.884 56.400 -0.378 0.000 0.800 156 E CB -0.704 28.752 29.700 -0.408 0.000 0.746 156 E HN 0.520 nan 8.360 nan 0.000 0.452 157 Y N 1.510 121.586 120.300 -0.373 0.000 2.181 157 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 157 Y C 2.370 178.170 175.900 -0.166 0.000 1.146 157 Y CA 1.873 59.828 58.100 -0.243 0.000 1.164 157 Y CB -0.681 37.572 38.460 -0.344 0.000 0.982 157 Y HN 0.025 nan 8.280 nan 0.000 0.515 158 G N 0.309 108.977 108.800 -0.219 0.000 2.418 158 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 158 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 158 G C 1.675 176.353 174.900 -0.370 0.000 1.158 158 G CA 1.141 46.080 45.100 -0.267 0.000 0.771 158 G HN 0.454 nan 8.290 nan 0.000 0.545 159 L N -0.393 120.723 121.223 -0.178 0.000 2.141 159 L HA 0.027 4.367 4.340 -0.000 0.000 0.209 159 L C 2.560 179.403 176.870 -0.044 0.000 1.094 159 L CA 0.852 55.633 54.840 -0.099 0.000 0.763 159 L CB -0.473 41.596 42.059 0.016 0.000 0.908 159 L HN 0.310 nan 8.230 nan 0.000 0.437 160 F N 1.582 121.366 119.950 -0.276 0.000 2.051 160 F HA -0.215 4.312 4.527 -0.000 0.000 0.296 160 F C 2.046 177.639 175.800 -0.344 0.000 1.122 160 F CA 1.940 59.769 58.000 -0.284 0.000 1.201 160 F CB -0.732 38.039 39.000 -0.382 0.000 0.978 160 F HN 0.025 nan 8.300 nan 0.000 0.472 161 N N 0.313 118.190 118.700 -1.371 0.000 2.272 161 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 161 N C 1.887 176.694 175.510 -1.172 0.000 1.014 161 N CA 0.960 53.013 53.050 -1.662 0.000 0.870 161 N CB -0.355 36.706 38.487 -2.378 0.000 0.975 161 N HN 0.469 nan 8.380 nan 0.000 0.433 162 A N 0.063 122.384 122.820 -0.831 0.000 2.131 162 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 162 A C 1.150 178.510 177.584 -0.373 0.000 1.158 162 A CA 1.351 53.112 52.037 -0.459 0.000 0.665 162 A CB -0.571 18.210 19.000 -0.365 0.000 0.795 162 A HN 0.395 nan 8.150 nan 0.000 0.460 163 H N -0.407 118.443 119.070 -0.367 0.000 2.548 163 H HA 0.048 4.603 4.556 -0.000 0.000 0.265 163 H C 2.396 177.594 175.328 -0.217 0.000 0.969 163 H CA 0.774 56.703 56.048 -0.198 0.000 1.155 163 H CB 0.084 29.778 29.762 -0.113 0.000 1.394 163 H HN 0.663 nan 8.280 nan 0.000 0.570 164 S N 0.198 115.767 115.700 -0.218 0.000 2.359 164 S HA -0.323 4.147 4.470 -0.000 0.000 0.224 164 S C 2.084 176.633 174.600 -0.084 0.000 1.035 164 S CA 1.567 59.665 58.200 -0.170 0.000 1.018 164 S CB -0.213 62.873 63.200 -0.190 0.000 0.876 164 S HN 0.572 nan 8.310 nan 0.000 0.448 165 Q N 1.484 121.243 119.800 -0.068 0.000 2.119 165 Q HA -0.017 4.323 4.340 -0.000 0.000 0.201 165 Q C 2.261 178.247 176.000 -0.024 0.000 0.972 165 Q CA 1.463 57.247 55.803 -0.032 0.000 0.847 165 Q CB -0.882 27.840 28.738 -0.026 0.000 0.903 165 Q HN 0.710 nan 8.270 nan 0.000 0.433 166 G N 0.248 109.048 108.800 0.001 0.000 2.422 166 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 166 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 166 G C 1.450 176.257 174.900 -0.154 0.000 1.146 166 G CA 0.775 45.871 45.100 -0.006 0.000 0.769 166 G HN 0.487 nan 8.290 nan 0.000 0.547 167 A N 0.834 123.597 122.820 -0.094 0.000 1.940 167 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 167 A C 2.325 179.843 177.584 -0.110 0.000 1.176 167 A CA 2.254 54.222 52.037 -0.114 0.000 0.631 167 A CB -0.334 18.623 19.000 -0.071 0.000 0.814 167 A HN 0.367 nan 8.150 nan 0.000 0.446 168 R N -0.301 120.150 120.500 -0.083 0.000 2.100 168 R HA 0.016 4.356 4.340 -0.000 0.000 0.220 168 R C 1.450 177.756 176.300 0.009 0.000 1.091 168 R CA 1.615 57.694 56.100 -0.036 0.000 0.986 168 R CB -0.173 30.104 30.300 -0.038 0.000 0.888 168 R HN 0.431 nan 8.270 nan 0.000 0.444 169 E N 0.575 120.677 120.200 -0.164 0.000 2.452 169 E HA 0.220 4.570 4.350 -0.000 0.000 0.197 169 E C 0.123 176.120 176.600 -1.004 0.000 1.022 169 E CA 0.531 56.743 56.400 -0.314 0.000 0.890 169 E CB 0.133 29.675 29.700 -0.262 0.000 0.918 169 E HN 0.351 nan 8.360 nan 0.000 0.496 170 A N 1.593 123.634 122.820 -1.297 0.000 2.603 170 A HA -0.058 4.262 4.320 -0.000 0.000 0.235 170 A C 0.979 177.685 177.584 -1.462 0.000 1.035 170 A CA 0.335 51.209 52.037 -1.938 0.000 0.755 170 A CB -0.059 18.292 19.000 -1.081 0.000 0.954 170 A HN 0.243 nan 8.150 nan 0.000 0.511 171 L N 2.165 122.535 121.223 -1.420 0.000 2.645 171 L HA 0.142 4.481 4.340 -0.000 0.000 0.234 171 L C 0.722 177.026 176.870 -0.943 0.000 1.165 171 L CA 0.692 54.878 54.840 -1.089 0.000 0.944 171 L CB -1.013 40.297 42.059 -1.248 0.000 1.149 171 L HN 0.877 nan 8.230 nan 0.000 0.446 172 S N -3.644 111.540 115.700 -0.859 0.000 2.578 172 S HA 0.153 4.623 4.470 -0.000 0.000 0.272 172 S C -0.017 174.279 174.600 -0.507 0.000 1.145 172 S CA -0.604 57.132 58.200 -0.775 0.000 0.835 172 S CB 1.267 63.928 63.200 -0.898 0.000 1.104 172 S HN 0.177 nan 8.310 nan 0.000 0.458 173 D N 1.820 122.040 120.400 -0.300 0.000 2.092 173 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 173 D C 2.181 178.361 176.300 -0.200 0.000 0.994 173 D CA 1.808 55.681 54.000 -0.212 0.000 0.828 173 D CB -0.971 39.773 40.800 -0.095 0.000 0.963 173 D HN 0.692 nan 8.370 nan 0.000 0.450 174 V N -0.139 119.697 119.914 -0.129 0.000 2.332 174 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 174 V C 2.494 178.593 176.094 0.010 0.000 1.055 174 V CA 2.441 64.716 62.300 -0.041 0.000 1.038 174 V CB -1.942 29.890 31.823 0.015 0.000 0.651 174 V HN 0.496 nan 8.190 nan 0.000 0.450 175 T N -0.463 114.047 114.554 -0.073 0.000 2.770 175 T HA -0.221 4.128 4.350 -0.000 0.000 0.263 175 T C 2.050 176.545 174.700 -0.340 0.000 1.039 175 T CA 1.519 63.519 62.100 -0.168 0.000 1.142 175 T CB -0.530 68.274 68.868 -0.107 0.000 0.868 175 T HN 0.588 nan 8.240 nan 0.000 0.435 176 R N 0.993 121.262 120.500 -0.386 0.000 2.083 176 R HA -0.078 4.261 4.340 -0.000 0.000 0.237 176 R C 2.287 178.312 176.300 -0.457 0.000 1.137 176 R CA 1.707 57.561 56.100 -0.411 0.000 0.951 176 R CB -0.842 29.224 30.300 -0.389 0.000 0.851 176 R HN 0.345 nan 8.270 nan 0.000 0.434 177 V N 0.582 120.212 119.914 -0.473 0.000 2.295 177 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 177 V C 2.369 177.853 176.094 -1.018 0.000 1.049 177 V CA 2.160 64.018 62.300 -0.737 0.000 1.024 177 V CB -0.471 31.025 31.823 -0.545 0.000 0.648 177 V HN 0.400 nan 8.190 nan 0.000 0.447 178 S N -0.046 115.223 115.700 -0.718 0.000 2.356 178 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 178 S C 1.885 175.589 174.600 -1.494 0.000 1.032 178 S CA 1.476 59.127 58.200 -0.915 0.000 1.005 178 S CB -0.372 62.452 63.200 -0.627 0.000 0.867 178 S HN 0.355 nan 8.310 nan 0.000 0.449 179 L N 1.535 122.068 121.223 -1.151 0.000 2.046 179 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 179 L C 2.572 179.269 176.870 -0.288 0.000 1.077 179 L CA 1.647 56.092 54.840 -0.657 0.000 0.747 179 L CB -0.981 40.940 42.059 -0.229 0.000 0.896 179 L HN 0.295 nan 8.230 nan 0.000 0.432 180 A N -1.009 121.587 122.820 -0.374 0.000 1.908 180 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 180 A C 2.313 179.873 177.584 -0.040 0.000 1.181 180 A CA 1.652 53.564 52.037 -0.208 0.000 0.627 180 A CB -0.966 17.846 19.000 -0.314 0.000 0.818 180 A HN 0.425 nan 8.150 nan 0.000 0.445 181 F N -1.972 117.744 119.950 -0.391 0.000 2.259 181 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 181 F C 2.277 178.056 175.800 -0.035 0.000 1.088 181 F CA 0.024 57.771 58.000 -0.421 0.000 1.358 181 F CB -0.211 38.365 39.000 -0.706 0.000 1.040 181 F HN 0.354 nan 8.300 nan 0.000 0.505 182 W N 0.625 121.964 121.300 0.066 0.000 2.381 182 W HA 0.006 4.666 4.660 -0.000 0.000 0.301 182 W C 2.498 178.939 176.519 -0.130 0.000 1.205 182 W CA 1.012 58.355 57.345 -0.004 0.000 1.285 182 W CB -1.762 27.705 29.460 0.011 0.000 1.133 182 W HN -0.043 nan 8.180 nan 0.000 0.521 183 G N -0.614 108.110 108.800 -0.128 0.000 2.408 183 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 183 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 183 G C 1.444 176.471 174.900 0.211 0.000 1.150 183 G CA 0.457 45.364 45.100 -0.322 0.000 0.776 183 G HN 0.100 nan 8.290 nan 0.000 0.542 184 F N 1.771 121.773 119.950 0.086 0.000 2.216 184 F HA 0.022 4.549 4.527 -0.000 0.000 0.300 184 F C 2.064 177.862 175.800 -0.004 0.000 1.085 184 F CA 1.188 59.231 58.000 0.072 0.000 1.326 184 F CB 0.027 39.112 39.000 0.142 0.000 1.027 184 F HN 0.077 nan 8.300 nan 0.000 0.497 185 D N -0.343 120.115 120.400 0.097 0.000 2.183 185 D HA -0.109 4.531 4.640 -0.000 0.000 0.203 185 D C 2.239 178.549 176.300 0.017 0.000 0.969 185 D CA 0.743 54.707 54.000 -0.060 0.000 0.842 185 D CB -0.057 40.700 40.800 -0.072 0.000 0.957 185 D HN 0.082 nan 8.370 nan 0.000 0.484 186 K N 0.513 120.940 120.400 0.045 0.000 2.057 186 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 186 K C 2.083 178.607 176.600 -0.127 0.000 1.050 186 K CA 0.267 56.575 56.287 0.034 0.000 0.935 186 K CB -0.513 32.043 32.500 0.093 0.000 0.715 186 K HN 0.205 nan 8.250 nan 0.000 0.439 187 I N 2.061 122.444 120.570 -0.311 0.000 2.394 187 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 187 I C 1.838 177.662 176.117 -0.488 0.000 1.136 187 I CA 1.526 62.462 61.300 -0.607 0.000 1.425 187 I CB -0.345 36.891 38.000 -1.273 0.000 1.079 187 I HN 0.091 nan 8.210 nan 0.000 0.425 188 D N 0.588 120.716 120.400 -0.452 0.000 2.097 188 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 188 D C 2.183 178.371 176.300 -0.187 0.000 0.989 188 D CA 1.811 55.596 54.000 -0.358 0.000 0.827 188 D CB -0.227 40.400 40.800 -0.289 0.000 0.966 188 D HN 0.483 nan 8.370 nan 0.000 0.456 189 I N 0.646 121.171 120.570 -0.075 0.000 2.226 189 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 189 I C 2.553 178.551 176.117 -0.200 0.000 1.100 189 I CA 1.119 62.392 61.300 -0.046 0.000 1.374 189 I CB -0.322 37.706 38.000 0.047 0.000 1.057 189 I HN 0.003 nan 8.210 nan 0.000 0.413 190 A N 0.288 122.942 122.820 -0.277 0.000 1.933 190 A HA -0.249 4.070 4.320 -0.000 0.000 0.218 190 A C 2.230 179.570 177.584 -0.406 0.000 1.175 190 A CA 1.572 53.373 52.037 -0.392 0.000 0.628 190 A CB -0.561 18.214 19.000 -0.375 0.000 0.814 190 A HN 0.516 nan 8.150 nan 0.000 0.444 191 Q N -1.292 118.292 119.800 -0.360 0.000 2.311 191 Q HA 0.033 4.373 4.340 -0.000 0.000 0.203 191 Q C 1.804 177.621 176.000 -0.304 0.000 0.954 191 Q CA 0.849 56.446 55.803 -0.342 0.000 0.885 191 Q CB -0.128 28.398 28.738 -0.354 0.000 0.963 191 Q HN 0.514 nan 8.270 nan 0.000 0.471 192 M N -0.150 119.280 119.600 -0.282 0.000 2.419 192 M HA -0.006 4.473 4.480 -0.000 0.000 0.264 192 M C 1.909 177.909 176.300 -0.501 0.000 1.082 192 M CA 1.055 56.159 55.300 -0.327 0.000 1.119 192 M CB -0.268 32.265 32.600 -0.112 0.000 1.398 192 M HN 0.254 nan 8.290 nan 0.000 0.453 193 I N -0.230 120.105 120.570 -0.391 0.000 2.286 193 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 193 I C 2.556 178.480 176.117 -0.322 0.000 1.104 193 I CA 1.004 62.057 61.300 -0.411 0.000 1.397 193 I CB -0.318 37.272 38.000 -0.684 0.000 1.072 193 I HN 0.243 nan 8.210 nan 0.000 0.417 194 Q N 1.346 120.953 119.800 -0.322 0.000 2.079 194 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 194 Q C 2.073 177.982 176.000 -0.152 0.000 0.974 194 Q CA 1.660 57.328 55.803 -0.224 0.000 0.840 194 Q CB -0.498 28.088 28.738 -0.253 0.000 0.898 194 Q HN 0.416 nan 8.270 nan 0.000 0.430 195 L N 0.791 121.894 121.223 -0.199 0.000 2.013 195 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 195 L C 2.297 179.110 176.870 -0.095 0.000 1.073 195 L CA 2.494 57.263 54.840 -0.119 0.000 0.753 195 L CB -0.592 41.389 42.059 -0.131 0.000 0.890 195 L HN 0.478 nan 8.230 nan 0.000 0.432 196 E N -0.712 119.321 120.200 -0.278 0.000 2.077 196 E HA -0.262 4.087 4.350 -0.000 0.000 0.193 196 E C 2.296 178.932 176.600 0.060 0.000 0.989 196 E CA 1.233 57.584 56.400 -0.081 0.000 0.800 196 E CB -0.079 29.573 29.700 -0.081 0.000 0.746 196 E HN 0.494 nan 8.360 nan 0.000 0.452 197 R N -0.381 120.143 120.500 0.040 0.000 2.115 197 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 197 R C 2.497 178.859 176.300 0.102 0.000 1.111 197 R CA 1.006 57.182 56.100 0.127 0.000 0.976 197 R CB -0.354 30.066 30.300 0.200 0.000 0.870 197 R HN 0.252 nan 8.270 nan 0.000 0.445 198 G N 0.601 109.450 108.800 0.081 0.000 2.408 198 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 198 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 198 G C 1.170 176.133 174.900 0.105 0.000 1.150 198 G CA 0.162 45.316 45.100 0.091 0.000 0.776 198 G HN 0.220 nan 8.290 nan 0.000 0.542 199 F N 1.347 121.274 119.950 -0.039 0.000 2.084 199 F HA 0.072 4.598 4.527 -0.000 0.000 0.296 199 F C 2.456 178.187 175.800 -0.116 0.000 1.111 199 F CA 1.037 59.012 58.000 -0.042 0.000 1.224 199 F CB -0.434 38.563 39.000 -0.005 0.000 0.991 199 F HN 0.029 nan 8.300 nan 0.000 0.471 200 L N 0.033 121.087 121.223 -0.281 0.000 2.127 200 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 200 L C 2.680 179.222 176.870 -0.548 0.000 1.089 200 L CA 1.190 55.648 54.840 -0.636 0.000 0.757 200 L CB -1.130 40.242 42.059 -1.146 0.000 0.899 200 L HN 0.271 nan 8.230 nan 0.000 0.434 201 A N -0.346 122.318 122.820 -0.259 0.000 2.015 201 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 201 A C 2.297 179.860 177.584 -0.035 0.000 1.163 201 A CA 1.359 53.429 52.037 0.056 0.000 0.646 201 A CB -0.211 18.902 19.000 0.190 0.000 0.806 201 A HN 0.349 nan 8.150 nan 0.000 0.448 202 K N -0.468 119.849 120.400 -0.138 0.000 2.211 202 K HA 0.130 4.450 4.320 -0.000 0.000 0.201 202 K C 1.544 178.021 176.600 -0.204 0.000 1.052 202 K CA 1.278 57.481 56.287 -0.139 0.000 0.973 202 K CB -0.080 32.347 32.500 -0.122 0.000 0.766 202 K HN 0.768 nan 8.250 nan 0.000 0.466 203 I N -2.644 117.717 120.570 -0.347 0.000 3.956 203 I HA 0.144 4.314 4.170 -0.000 0.000 0.333 203 I C -0.197 175.816 176.117 -0.173 0.000 1.302 203 I CA -0.198 60.923 61.300 -0.298 0.000 1.122 203 I CB 0.896 38.615 38.000 -0.468 0.000 1.013 203 I HN -0.323 nan 8.210 nan 0.000 0.405 204 V N 3.230 123.063 119.914 -0.135 0.000 2.398 204 V HA 0.428 4.548 4.120 -0.000 0.000 0.282 204 V C -2.435 173.688 176.094 0.049 0.000 1.014 204 V CA -1.433 60.850 62.300 -0.028 0.000 0.838 204 V CB 1.141 32.955 31.823 -0.015 0.000 1.018 204 V HN 0.054 nan 8.190 nan 0.000 0.432 205 P HA 0.246 nan 4.420 nan 0.000 0.262 205 P C 1.094 178.440 177.300 0.077 0.000 1.182 205 P CA 1.537 64.665 63.100 0.046 0.000 0.761 205 P CB 0.688 32.404 31.700 0.026 0.000 0.795 206 G N 2.642 111.487 108.800 0.075 0.000 2.258 206 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.233 206 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.233 206 G C 0.093 175.040 174.900 0.079 0.000 1.006 206 G CA -0.511 44.626 45.100 0.062 0.000 0.620 206 G HN 0.532 nan 8.290 nan 0.000 0.511 207 F N 2.896 122.843 119.950 -0.005 0.000 2.543 207 F HA 0.491 5.018 4.527 -0.000 0.000 0.375 207 F C 0.286 176.081 175.800 -0.008 0.000 1.075 207 F CA -0.172 57.827 58.000 -0.003 0.000 1.225 207 F CB 0.757 39.756 39.000 -0.001 0.000 1.099 207 F HN 0.053 nan 8.300 nan 0.000 0.561 208 D N 5.516 125.777 120.400 -0.231 0.000 2.329 208 D HA 0.062 4.702 4.640 -0.000 0.000 0.232 208 D C 0.658 176.943 176.300 -0.026 0.000 1.088 208 D CA -0.268 53.680 54.000 -0.087 0.000 0.835 208 D CB 1.121 41.836 40.800 -0.142 0.000 1.078 208 D HN 0.779 nan 8.370 nan 0.000 0.495 209 E N 1.588 121.864 120.200 0.128 0.000 2.427 209 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 209 E C 0.684 177.312 176.600 0.046 0.000 1.028 209 E CA -0.258 56.230 56.400 0.146 0.000 0.864 209 E CB 0.128 29.908 29.700 0.133 0.000 0.813 209 E HN 0.186 nan 8.360 nan 0.000 0.514 210 S N 1.165 116.869 115.700 0.007 0.000 2.558 210 S HA -0.063 4.407 4.470 -0.000 0.000 0.291 210 S C 1.249 175.843 174.600 -0.011 0.000 1.306 210 S CA 0.505 58.699 58.200 -0.009 0.000 1.056 210 S CB 0.890 64.077 63.200 -0.022 0.000 0.836 210 S HN 0.433 nan 8.310 nan 0.000 0.504 211 T N 2.836 117.393 114.554 0.004 0.000 3.113 211 T HA 0.172 4.522 4.350 -0.000 0.000 0.256 211 T C 1.917 176.646 174.700 0.049 0.000 1.131 211 T CA 0.608 62.735 62.100 0.045 0.000 1.074 211 T CB -0.492 68.427 68.868 0.085 0.000 0.944 211 T HN 0.774 nan 8.240 nan 0.000 0.516 212 A N 1.865 124.687 122.820 0.004 0.000 1.881 212 A HA -0.128 4.191 4.320 -0.000 0.000 0.219 212 A C 2.545 180.104 177.584 -0.043 0.000 1.215 212 A CA 2.334 54.358 52.037 -0.022 0.000 0.648 212 A CB -1.418 17.562 19.000 -0.034 0.000 0.832 212 A HN 0.423 nan 8.150 nan 0.000 0.455 213 V N 0.464 120.343 119.914 -0.059 0.000 2.261 213 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 213 V C -0.010 176.039 176.094 -0.075 0.000 1.047 213 V CA 2.560 64.809 62.300 -0.086 0.000 1.015 213 V CB -1.612 30.135 31.823 -0.127 0.000 0.642 213 V HN 0.413 nan 8.190 nan 0.000 0.446 214 P HA -0.173 nan 4.420 nan 0.000 0.215 214 P C 1.670 178.973 177.300 0.006 0.000 1.153 214 P CA 1.474 64.592 63.100 0.030 0.000 0.853 214 P CB -0.011 31.759 31.700 0.118 0.000 0.788 215 K N -0.266 120.089 120.400 -0.076 0.000 2.097 215 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 215 K C 1.980 178.434 176.600 -0.243 0.000 1.050 215 K CA 1.331 57.340 56.287 -0.464 0.000 0.938 215 K CB -0.534 31.773 32.500 -0.322 0.000 0.718 215 K HN -0.042 nan 8.250 nan 0.000 0.442 216 A N 0.838 123.585 122.820 -0.122 0.000 1.969 216 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 216 A C 1.925 179.478 177.584 -0.050 0.000 1.169 216 A CA 1.687 53.674 52.037 -0.084 0.000 0.635 216 A CB -0.438 18.521 19.000 -0.069 0.000 0.810 216 A HN 0.435 nan 8.150 nan 0.000 0.445 217 E N -0.439 119.744 120.200 -0.028 0.000 2.047 217 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 217 E C 1.843 178.532 176.600 0.149 0.000 0.987 217 E CA 1.442 57.870 56.400 0.047 0.000 0.799 217 E CB -0.466 29.247 29.700 0.020 0.000 0.752 217 E HN 0.719 nan 8.360 nan 0.000 0.449 218 W N 1.140 122.374 121.300 -0.110 0.000 2.355 218 W HA -0.199 4.461 4.660 -0.000 0.000 0.309 218 W C 1.797 178.257 176.519 -0.098 0.000 1.206 218 W CA 2.713 59.985 57.345 -0.121 0.000 1.284 218 W CB -0.587 28.655 29.460 -0.363 0.000 1.145 218 W HN 0.289 nan 8.180 nan 0.000 0.502 219 T N -1.477 112.990 114.554 -0.145 0.000 2.985 219 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 219 T C 0.964 175.565 174.700 -0.165 0.000 1.076 219 T CA 1.493 63.464 62.100 -0.215 0.000 1.135 219 T CB -0.409 68.388 68.868 -0.118 0.000 0.890 219 T HN 0.088 nan 8.240 nan 0.000 0.480 220 N N 0.382 119.022 118.700 -0.100 0.000 2.145 220 N HA 0.332 5.072 4.740 -0.000 0.000 0.219 220 N C 0.839 176.328 175.510 -0.035 0.000 1.266 220 N CA 0.094 53.102 53.050 -0.070 0.000 0.902 220 N CB 0.685 39.140 38.487 -0.055 0.000 1.078 220 N HN 0.511 nan 8.380 nan 0.000 0.513 221 G N 0.101 108.901 108.800 -0.000 0.000 2.653 221 G HA2 0.086 4.045 3.960 -0.000 0.000 0.265 221 G HA3 0.086 4.045 3.960 -0.000 0.000 0.265 221 G C 0.545 175.470 174.900 0.041 0.000 1.237 221 G CA -0.096 45.034 45.100 0.050 0.000 0.946 221 G HN -0.018 nan 8.290 nan 0.000 0.522 222 E N -0.932 119.301 120.200 0.056 0.000 2.206 222 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 222 E C 2.892 179.515 176.600 0.039 0.000 0.935 222 E CA 0.131 56.549 56.400 0.030 0.000 0.875 222 E CB -0.391 29.317 29.700 0.014 0.000 0.841 222 E HN 0.195 nan 8.360 nan 0.000 0.477 223 V N 0.829 120.762 119.914 0.032 0.000 2.317 223 V HA -0.261 3.859 4.120 -0.000 0.000 0.251 223 V C 1.495 177.583 176.094 -0.009 0.000 1.065 223 V CA 1.809 64.061 62.300 -0.081 0.000 1.049 223 V CB -0.509 31.174 31.823 -0.234 0.000 0.651 223 V HN 0.294 nan 8.190 nan 0.000 0.450 224 Y N -1.188 119.253 120.300 0.235 0.000 2.555 224 Y HA 0.199 4.749 4.550 -0.000 0.000 0.259 224 Y C 1.961 177.821 175.900 -0.066 0.000 1.179 224 Y CA -0.047 58.199 58.100 0.243 0.000 1.230 224 Y CB 0.078 38.786 38.460 0.414 0.000 1.146 224 Y HN 0.121 nan 8.280 nan 0.000 0.526 225 K N 0.293 120.718 120.400 0.042 0.000 2.001 225 K HA -0.199 4.121 4.320 -0.000 0.000 0.214 225 K C 2.002 178.533 176.600 -0.115 0.000 1.050 225 K CA 2.078 58.313 56.287 -0.087 0.000 0.934 225 K CB -0.160 32.309 32.500 -0.051 0.000 0.718 225 K HN 0.132 nan 8.250 nan 0.000 0.443 226 S N 0.109 115.779 115.700 -0.050 0.000 2.423 226 S HA -0.071 4.398 4.470 -0.000 0.000 0.231 226 S C 1.824 176.360 174.600 -0.107 0.000 1.014 226 S CA 0.898 59.059 58.200 -0.065 0.000 0.965 226 S CB -0.116 63.070 63.200 -0.024 0.000 0.785 226 S HN 0.513 nan 8.310 nan 0.000 0.495 227 A N 1.978 124.736 122.820 -0.104 0.000 1.873 227 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 227 A C 2.055 179.581 177.584 -0.098 0.000 1.186 227 A CA 1.574 53.527 52.037 -0.140 0.000 0.616 227 A CB -0.547 18.473 19.000 0.032 0.000 0.823 227 A HN 0.453 nan 8.150 nan 0.000 0.442 228 R N -0.245 120.038 120.500 -0.362 0.000 2.081 228 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 228 R C 1.957 178.126 176.300 -0.218 0.000 1.131 228 R CA 1.536 57.303 56.100 -0.556 0.000 0.960 228 R CB -0.436 29.156 30.300 -1.180 0.000 0.856 228 R HN 0.516 nan 8.270 nan 0.000 0.436 229 L N 0.232 121.336 121.223 -0.198 0.000 2.079 229 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 229 L C 2.701 179.524 176.870 -0.078 0.000 1.081 229 L CA 1.329 56.098 54.840 -0.118 0.000 0.752 229 L CB -0.566 41.435 42.059 -0.097 0.000 0.896 229 L HN 0.356 nan 8.230 nan 0.000 0.433 230 A N -0.426 122.317 122.820 -0.128 0.000 1.898 230 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 230 A C 2.318 179.724 177.584 -0.296 0.000 1.181 230 A CA 1.460 53.390 52.037 -0.178 0.000 0.620 230 A CB -0.675 18.090 19.000 -0.391 0.000 0.819 230 A HN 0.179 nan 8.150 nan 0.000 0.442 231 V N 0.333 120.086 119.914 -0.269 0.000 2.358 231 V HA -0.258 3.861 4.120 -0.000 0.000 0.246 231 V C 2.358 178.485 176.094 0.055 0.000 1.047 231 V CA 2.231 64.462 62.300 -0.115 0.000 1.035 231 V CB -0.894 31.041 31.823 0.187 0.000 0.658 231 V HN 0.640 nan 8.190 nan 0.000 0.452 232 E N 0.361 120.598 120.200 0.063 0.000 2.110 232 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 232 E C 2.299 178.883 176.600 -0.027 0.000 0.988 232 E CA 1.217 57.626 56.400 0.015 0.000 0.804 232 E CB -0.437 29.232 29.700 -0.051 0.000 0.745 232 E HN 0.660 nan 8.360 nan 0.000 0.458 233 G N 1.385 110.195 108.800 0.016 0.000 2.414 233 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 233 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 233 G C 1.587 176.521 174.900 0.057 0.000 1.188 233 G CA 0.355 45.532 45.100 0.128 0.000 0.783 233 G HN 0.068 nan 8.290 nan 0.000 0.537 234 L N -0.915 120.163 121.223 -0.241 0.000 2.079 234 L HA -0.086 4.253 4.340 -0.000 0.000 0.210 234 L C 2.626 179.372 176.870 -0.206 0.000 1.081 234 L CA 1.257 55.776 54.840 -0.536 0.000 0.752 234 L CB -0.323 41.290 42.059 -0.742 0.000 0.896 234 L HN 0.456 nan 8.230 nan 0.000 0.433 235 W N 0.675 121.802 121.300 -0.289 0.000 2.413 235 W HA -0.123 4.537 4.660 -0.000 0.000 0.315 235 W C 2.267 178.644 176.519 -0.237 0.000 1.186 235 W CA 1.187 58.382 57.345 -0.249 0.000 1.326 235 W CB -0.348 28.997 29.460 -0.191 0.000 1.153 235 W HN 0.078 nan 8.180 nan 0.000 0.489 236 Q N -0.044 119.649 119.800 -0.179 0.000 2.319 236 Q HA 0.053 4.393 4.340 -0.000 0.000 0.209 236 Q C 1.463 177.329 176.000 -0.223 0.000 0.884 236 Q CA 0.676 56.272 55.803 -0.345 0.000 0.938 236 Q CB 0.395 28.804 28.738 -0.547 0.000 1.098 236 Q HN 0.538 nan 8.270 nan 0.000 0.517 237 E N 0.077 120.234 120.200 -0.072 0.000 2.476 237 E HA 0.103 4.453 4.350 -0.000 0.000 0.199 237 E C -0.216 176.477 176.600 0.155 0.000 1.021 237 E CA -0.026 56.422 56.400 0.078 0.000 0.907 237 E CB 1.179 30.956 29.700 0.129 0.000 0.974 237 E HN -0.083 nan 8.360 nan 0.000 0.489 238 V N 1.627 121.553 119.914 0.020 0.000 2.350 238 V HA 0.136 4.256 4.120 -0.000 0.000 0.276 238 V C -0.188 175.873 176.094 -0.056 0.000 1.028 238 V CA -0.130 62.198 62.300 0.047 0.000 0.860 238 V CB 0.721 32.504 31.823 -0.067 0.000 0.990 238 V HN 0.150 nan 8.190 nan 0.000 0.453 239 F N 1.256 121.215 119.950 0.016 0.000 2.695 239 F HA 0.291 4.818 4.527 -0.000 0.000 0.303 239 F C 0.951 176.785 175.800 0.056 0.000 1.091 239 F CA -0.281 57.739 58.000 0.034 0.000 1.300 239 F CB 0.522 39.542 39.000 0.034 0.000 1.071 239 F HN 0.437 nan 8.300 nan 0.000 0.578 240 D N 0.525 121.014 120.400 0.149 0.000 2.392 240 D HA -0.009 4.631 4.640 -0.000 0.000 0.228 240 D C 1.183 177.474 176.300 -0.015 0.000 1.074 240 D CA -0.615 53.429 54.000 0.074 0.000 0.838 240 D CB 0.610 41.418 40.800 0.013 0.000 1.067 240 D HN 0.286 nan 8.370 nan 0.000 0.511 241 W N 4.327 125.617 121.300 -0.016 0.000 2.364 241 W HA -0.133 4.527 4.660 -0.000 0.000 0.281 241 W C 0.452 176.970 176.519 -0.002 0.000 1.219 241 W CA 0.134 57.453 57.345 -0.042 0.000 1.220 241 W CB -0.764 28.671 29.460 -0.040 0.000 1.127 241 W HN 0.288 nan 8.180 nan 0.000 0.556 242 N N 1.120 119.501 118.700 -0.532 0.000 2.333 242 N HA -0.141 4.599 4.740 -0.000 0.000 0.178 242 N C 1.760 177.067 175.510 -0.339 0.000 1.018 242 N CA 1.323 54.201 53.050 -0.286 0.000 0.882 242 N CB -0.410 37.948 38.487 -0.216 0.000 0.984 242 N HN 0.403 nan 8.380 nan 0.000 0.434 243 E N 0.717 120.440 120.200 -0.795 0.000 2.077 243 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 243 E C 1.817 178.019 176.600 -0.664 0.000 0.989 243 E CA 0.831 56.379 56.400 -1.419 0.000 0.800 243 E CB 0.066 28.889 29.700 -1.463 0.000 0.746 243 E HN 0.087 nan 8.360 nan 0.000 0.452 244 S N -0.223 115.220 115.700 -0.430 0.000 2.348 244 S HA -0.155 4.314 4.470 -0.000 0.000 0.221 244 S C 2.053 176.453 174.600 -0.334 0.000 1.033 244 S CA 1.418 59.393 58.200 -0.375 0.000 1.010 244 S CB -0.308 62.734 63.200 -0.263 0.000 0.891 244 S HN 0.425 nan 8.310 nan 0.000 0.442 245 A N 0.388 123.128 122.820 -0.134 0.000 1.902 245 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 245 A C 2.028 179.612 177.584 -0.001 0.000 1.181 245 A CA 1.612 53.700 52.037 0.086 0.000 0.623 245 A CB -1.052 18.250 19.000 0.503 0.000 0.818 245 A HN 0.683 nan 8.150 nan 0.000 0.443 246 F N 1.149 120.889 119.950 -0.350 0.000 2.113 246 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 246 F C 2.537 178.185 175.800 -0.253 0.000 1.103 246 F CA 1.945 59.647 58.000 -0.496 0.000 1.248 246 F CB -0.318 38.342 39.000 -0.567 0.000 0.999 246 F HN 0.185 nan 8.300 nan 0.000 0.475 247 S N -0.164 115.374 115.700 -0.270 0.000 2.383 247 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 247 S C 2.178 176.512 174.600 -0.442 0.000 1.026 247 S CA 1.200 59.170 58.200 -0.383 0.000 0.981 247 S CB -0.518 62.268 63.200 -0.690 0.000 0.818 247 S HN 0.250 nan 8.310 nan 0.000 0.472 248 V N 1.650 121.281 119.914 -0.471 0.000 2.270 248 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 248 V C 2.186 178.059 176.094 -0.367 0.000 1.043 248 V CA 1.645 63.689 62.300 -0.426 0.000 1.014 248 V CB -0.562 30.910 31.823 -0.584 0.000 0.645 248 V HN 0.551 nan 8.190 nan 0.000 0.447 249 H N -0.525 118.427 119.070 -0.198 0.000 2.465 249 H HA 0.250 4.806 4.556 -0.000 0.000 0.289 249 H C 1.989 177.134 175.328 -0.304 0.000 1.022 249 H CA 1.321 57.250 56.048 -0.199 0.000 1.340 249 H CB 0.075 29.670 29.762 -0.278 0.000 1.437 249 H HN 0.461 nan 8.280 nan 0.000 0.539 250 A N 0.455 123.040 122.820 -0.390 0.000 2.387 250 A HA 0.351 4.671 4.320 -0.000 0.000 0.234 250 A C 1.461 178.824 177.584 -0.369 0.000 1.253 250 A CA 0.101 51.811 52.037 -0.544 0.000 0.894 250 A CB 0.362 18.966 19.000 -0.659 0.000 0.963 250 A HN 0.135 nan 8.150 nan 0.000 0.508 251 V N -2.675 117.055 119.914 -0.308 0.000 4.478 251 V HA 0.034 4.153 4.120 -0.000 0.000 0.161 251 V C 1.654 177.631 176.094 -0.195 0.000 1.207 251 V CA 0.553 62.733 62.300 -0.200 0.000 1.271 251 V CB -1.227 30.554 31.823 -0.070 0.000 1.593 251 V HN 0.433 nan 8.190 nan 0.000 0.573 252 Y N 1.563 121.738 120.300 -0.207 0.000 2.070 252 Y HA -0.299 4.250 4.550 -0.000 0.000 0.280 252 Y C 2.361 178.262 175.900 0.003 0.000 1.148 252 Y CA 2.700 60.735 58.100 -0.108 0.000 1.125 252 Y CB -0.028 38.350 38.460 -0.136 0.000 0.975 252 Y HN 0.466 nan 8.280 nan 0.000 0.492 253 D N -0.339 120.021 120.400 -0.066 0.000 2.224 253 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 253 D C 1.997 178.318 176.300 0.035 0.000 0.965 253 D CA 1.027 55.019 54.000 -0.014 0.000 0.852 253 D CB -0.199 40.716 40.800 0.192 0.000 0.947 253 D HN 0.444 nan 8.370 nan 0.000 0.494 254 A N -0.486 122.345 122.820 0.018 0.000 2.014 254 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 254 A C 2.083 179.618 177.584 -0.082 0.000 1.163 254 A CA 0.755 52.829 52.037 0.061 0.000 0.652 254 A CB -0.220 18.661 19.000 -0.199 0.000 0.808 254 A HN 0.303 nan 8.150 nan 0.000 0.449 255 L N -3.247 117.842 121.223 -0.224 0.000 2.416 255 L HA 0.174 4.514 4.340 -0.000 0.000 0.188 255 L C 2.279 179.079 176.870 -0.117 0.000 1.145 255 L CA 0.643 55.351 54.840 -0.220 0.000 0.826 255 L CB -0.712 41.099 42.059 -0.414 0.000 1.064 255 L HN 0.363 nan 8.230 nan 0.000 0.490 256 F N 1.305 121.057 119.950 -0.330 0.000 2.051 256 F HA -0.103 4.424 4.527 -0.000 0.000 0.296 256 F C 2.208 177.888 175.800 -0.201 0.000 1.122 256 F CA 1.757 59.573 58.000 -0.306 0.000 1.201 256 F CB -0.795 37.847 39.000 -0.595 0.000 0.978 256 F HN 0.020 nan 8.300 nan 0.000 0.472 257 G N -0.218 108.451 108.800 -0.219 0.000 2.476 257 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 257 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 257 G C 1.527 176.291 174.900 -0.226 0.000 1.164 257 G CA 0.874 45.914 45.100 -0.101 0.000 0.768 257 G HN 0.366 nan 8.290 nan 0.000 0.560 258 Q N -0.524 119.107 119.800 -0.281 0.000 2.084 258 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 258 Q C 2.260 178.147 176.000 -0.189 0.000 0.978 258 Q CA 0.897 56.517 55.803 -0.304 0.000 0.844 258 Q CB -0.486 28.078 28.738 -0.290 0.000 0.898 258 Q HN 0.554 nan 8.270 nan 0.000 0.426 259 F N 0.891 120.673 119.950 -0.280 0.000 2.075 259 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 259 F C 2.223 177.858 175.800 -0.274 0.000 1.113 259 F CA 1.074 58.939 58.000 -0.225 0.000 1.218 259 F CB -0.316 38.549 39.000 -0.225 0.000 0.984 259 F HN -0.192 nan 8.300 nan 0.000 0.472 260 V N 1.015 120.605 119.914 -0.540 0.000 2.237 260 V HA -0.317 3.802 4.120 -0.000 0.000 0.245 260 V C 2.541 178.514 176.094 -0.201 0.000 1.046 260 V CA 2.392 64.311 62.300 -0.634 0.000 1.007 260 V CB -0.739 30.444 31.823 -1.067 0.000 0.638 260 V HN 0.266 nan 8.190 nan 0.000 0.445 261 R N -0.516 119.835 120.500 -0.248 0.000 2.070 261 R HA -0.152 4.187 4.340 -0.000 0.000 0.232 261 R C 2.578 178.847 176.300 -0.051 0.000 1.138 261 R CA 1.951 58.021 56.100 -0.050 0.000 0.936 261 R CB -0.366 29.927 30.300 -0.011 0.000 0.839 261 R HN 0.399 nan 8.270 nan 0.000 0.429 262 R N 0.418 120.839 120.500 -0.131 0.000 2.075 262 R HA -0.044 4.296 4.340 -0.000 0.000 0.220 262 R C 1.745 177.945 176.300 -0.166 0.000 1.118 262 R CA 0.901 56.925 56.100 -0.127 0.000 0.986 262 R CB 0.266 30.493 30.300 -0.121 0.000 0.884 262 R HN 0.088 nan 8.270 nan 0.000 0.439 263 E N -0.457 119.575 120.200 -0.280 0.000 2.299 263 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 263 E C 1.260 177.638 176.600 -0.371 0.000 0.998 263 E CA 0.675 56.854 56.400 -0.368 0.000 0.851 263 E CB 0.059 29.410 29.700 -0.582 0.000 0.795 263 E HN 0.284 nan 8.360 nan 0.000 0.492 264 F N -0.563 119.102 119.950 -0.475 0.000 2.389 264 F HA 0.084 4.611 4.527 -0.000 0.000 0.275 264 F C 1.844 177.459 175.800 -0.309 0.000 1.009 264 F CA 0.456 58.236 58.000 -0.368 0.000 1.187 264 F CB -0.303 38.481 39.000 -0.359 0.000 1.139 264 F HN -0.181 nan 8.300 nan 0.000 0.613 265 F N 0.762 120.813 119.950 0.168 0.000 2.128 265 F HA -0.121 4.405 4.527 -0.000 0.000 0.295 265 F C 2.563 178.298 175.800 -0.108 0.000 1.100 265 F CA 1.503 59.545 58.000 0.070 0.000 1.260 265 F CB -0.840 38.091 39.000 -0.115 0.000 1.009 265 F HN 0.072 nan 8.300 nan 0.000 0.476 266 Q N 0.753 120.559 119.800 0.011 0.000 2.124 266 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 266 Q C 2.250 178.186 176.000 -0.106 0.000 0.977 266 Q CA 1.571 57.338 55.803 -0.060 0.000 0.850 266 Q CB -0.205 28.488 28.738 -0.074 0.000 0.901 266 Q HN 0.289 nan 8.270 nan 0.000 0.429 267 R N -0.908 119.500 120.500 -0.154 0.000 2.075 267 R HA 0.017 4.357 4.340 -0.000 0.000 0.226 267 R C 1.734 177.876 176.300 -0.263 0.000 1.114 267 R CA 1.197 57.181 56.100 -0.194 0.000 0.972 267 R CB 0.023 30.201 30.300 -0.202 0.000 0.869 267 R HN 0.351 nan 8.270 nan 0.000 0.437 268 L N -0.501 120.504 121.223 -0.363 0.000 2.408 268 L HA 0.242 4.582 4.340 -0.000 0.000 0.215 268 L C 2.492 179.015 176.870 -0.579 0.000 1.081 268 L CA 0.449 55.003 54.840 -0.477 0.000 0.840 268 L CB -0.219 41.454 42.059 -0.644 0.000 1.002 268 L HN 0.191 nan 8.230 nan 0.000 0.468 269 A N 1.385 123.938 122.820 -0.443 0.000 1.917 269 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 269 A C -0.127 177.252 177.584 -0.342 0.000 1.182 269 A CA 1.795 53.575 52.037 -0.429 0.000 0.633 269 A CB -1.725 17.352 19.000 0.129 0.000 0.819 269 A HN 0.243 nan 8.150 nan 0.000 0.448 270 P HA -0.143 nan 4.420 nan 0.000 0.218 270 P C 1.180 178.328 177.300 -0.254 0.000 1.148 270 P CA 1.152 64.149 63.100 -0.172 0.000 0.822 270 P CB -0.123 31.494 31.700 -0.140 0.000 0.784 271 R N -1.997 118.262 120.500 -0.402 0.000 2.316 271 R HA 0.033 4.373 4.340 -0.000 0.000 0.202 271 R C 0.662 176.506 176.300 -0.761 0.000 1.029 271 R CA 0.787 56.545 56.100 -0.570 0.000 1.018 271 R CB -0.437 29.434 30.300 -0.715 0.000 0.888 271 R HN 0.291 nan 8.270 nan 0.000 0.471 272 F N -0.532 119.140 119.950 -0.463 0.000 2.735 272 F HA 0.309 4.836 4.527 -0.000 0.000 0.304 272 F C 1.126 176.822 175.800 -0.172 0.000 1.119 272 F CA -0.156 57.627 58.000 -0.361 0.000 1.280 272 F CB 1.187 39.814 39.000 -0.621 0.000 0.994 272 F HN 0.053 nan 8.300 nan 0.000 0.520 273 G N 1.384 110.169 108.800 -0.024 0.000 2.246 273 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.273 273 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.273 273 G C -0.475 174.507 174.900 0.137 0.000 1.055 273 G CA 0.292 45.423 45.100 0.051 0.000 0.851 273 G HN 0.368 nan 8.290 nan 0.000 0.500 274 D N -0.234 120.235 120.400 0.115 0.000 2.472 274 D HA 0.380 5.020 4.640 -0.000 0.000 0.234 274 D C 1.033 177.453 176.300 0.200 0.000 1.088 274 D CA -0.857 53.284 54.000 0.235 0.000 0.882 274 D CB 0.112 41.121 40.800 0.349 0.000 1.037 274 D HN 0.027 nan 8.370 nan 0.000 0.520 275 N N 3.008 121.868 118.700 0.266 0.000 2.299 275 N HA -0.022 4.718 4.740 -0.000 0.000 0.187 275 N C 1.439 177.115 175.510 0.277 0.000 1.099 275 N CA -0.082 53.120 53.050 0.253 0.000 0.867 275 N CB 0.516 39.186 38.487 0.306 0.000 0.974 275 N HN 0.380 nan 8.380 nan 0.000 0.477 276 L N 1.264 122.649 121.223 0.269 0.000 1.988 276 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 276 L C 1.960 178.990 176.870 0.267 0.000 1.071 276 L CA 1.862 56.802 54.840 0.165 0.000 0.744 276 L CB -1.149 40.947 42.059 0.063 0.000 0.893 276 L HN -0.007 nan 8.230 nan 0.000 0.433 277 T N 0.431 115.137 114.554 0.255 0.000 2.746 277 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 277 T C -0.560 174.189 174.700 0.082 0.000 1.039 277 T CA 1.796 63.997 62.100 0.169 0.000 1.142 277 T CB -1.115 67.734 68.868 -0.033 0.000 0.866 277 T HN 0.296 nan 8.240 nan 0.000 0.444 278 P HA -0.026 nan 4.420 nan 0.000 0.220 278 P C 1.158 178.410 177.300 -0.081 0.000 1.148 278 P CA 0.575 63.662 63.100 -0.021 0.000 0.803 278 P CB -0.153 31.545 31.700 -0.003 0.000 0.782 279 F N -0.584 119.217 119.950 -0.248 0.000 2.102 279 F HA -0.165 4.361 4.527 -0.000 0.000 0.298 279 F C 1.796 177.304 175.800 -0.487 0.000 1.105 279 F CA 1.635 59.309 58.000 -0.543 0.000 1.239 279 F CB -0.793 37.576 39.000 -1.052 0.000 0.991 279 F HN -0.190 nan 8.300 nan 0.000 0.474 280 F N 0.047 119.947 119.950 -0.084 0.000 2.367 280 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 280 F C 2.229 177.962 175.800 -0.111 0.000 1.094 280 F CA 0.776 58.721 58.000 -0.093 0.000 1.409 280 F CB -0.470 38.637 39.000 0.177 0.000 1.064 280 F HN -0.072 nan 8.300 nan 0.000 0.528 281 I N -0.026 120.585 120.570 0.070 0.000 2.546 281 I HA -0.253 3.917 4.170 -0.000 0.000 0.255 281 I C 1.897 177.950 176.117 -0.108 0.000 1.163 281 I CA 0.676 61.989 61.300 0.023 0.000 1.457 281 I CB -0.433 37.533 38.000 -0.057 0.000 1.092 281 I HN 0.141 nan 8.210 nan 0.000 0.434 282 N N 0.904 119.468 118.700 -0.227 0.000 2.104 282 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 282 N C 1.826 177.128 175.510 -0.347 0.000 1.024 282 N CA 1.350 54.231 53.050 -0.283 0.000 0.853 282 N CB -0.237 38.018 38.487 -0.388 0.000 1.008 282 N HN 0.498 nan 8.380 nan 0.000 0.424 283 Q N 0.211 119.728 119.800 -0.470 0.000 2.119 283 Q HA 0.045 4.385 4.340 -0.000 0.000 0.201 283 Q C 2.092 177.594 176.000 -0.830 0.000 0.972 283 Q CA 1.315 56.704 55.803 -0.691 0.000 0.847 283 Q CB -0.101 28.243 28.738 -0.657 0.000 0.903 283 Q HN 0.373 nan 8.270 nan 0.000 0.433 284 A N 0.935 123.528 122.820 -0.379 0.000 1.902 284 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 284 A C 2.069 179.663 177.584 0.017 0.000 1.181 284 A CA 1.153 53.117 52.037 -0.122 0.000 0.623 284 A CB -0.292 18.770 19.000 0.104 0.000 0.818 284 A HN 0.205 nan 8.150 nan 0.000 0.443 285 Q N -0.391 119.400 119.800 -0.015 0.000 2.119 285 Q HA -0.097 4.242 4.340 -0.000 0.000 0.201 285 Q C 2.166 178.239 176.000 0.123 0.000 0.972 285 Q CA 1.937 57.785 55.803 0.075 0.000 0.847 285 Q CB -1.123 27.616 28.738 0.002 0.000 0.903 285 Q HN 0.668 nan 8.270 nan 0.000 0.433 286 T N 0.605 115.153 114.554 -0.010 0.000 2.777 286 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 286 T C 1.777 176.612 174.700 0.225 0.000 1.040 286 T CA 1.060 63.187 62.100 0.045 0.000 1.141 286 T CB -0.402 68.429 68.868 -0.062 0.000 0.868 286 T HN 0.395 nan 8.240 nan 0.000 0.444 287 Y N -0.143 120.209 120.300 0.088 0.000 2.181 287 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 287 Y C 2.323 178.300 175.900 0.127 0.000 1.146 287 Y CA 0.547 58.710 58.100 0.105 0.000 1.164 287 Y CB -0.377 38.150 38.460 0.111 0.000 0.982 287 Y HN 0.145 nan 8.280 nan 0.000 0.515 288 F N 1.582 121.665 119.950 0.221 0.000 2.095 288 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 288 F C 2.361 178.232 175.800 0.119 0.000 1.104 288 F CA 1.586 59.679 58.000 0.156 0.000 1.232 288 F CB -0.342 38.743 39.000 0.141 0.000 0.987 288 F HN -0.021 nan 8.300 nan 0.000 0.475 289 Q N 0.361 120.273 119.800 0.187 0.000 2.224 289 Q HA -0.117 4.223 4.340 -0.000 0.000 0.203 289 Q C 2.506 178.508 176.000 0.003 0.000 0.970 289 Q CA 1.530 57.381 55.803 0.081 0.000 0.865 289 Q CB -0.413 28.422 28.738 0.161 0.000 0.922 289 Q HN 0.548 nan 8.270 nan 0.000 0.445 290 I N 0.328 120.930 120.570 0.053 0.000 2.252 290 I HA -0.223 3.946 4.170 -0.000 0.000 0.245 290 I C 2.247 178.377 176.117 0.021 0.000 1.102 290 I CA 0.940 62.281 61.300 0.068 0.000 1.385 290 I CB -0.318 37.761 38.000 0.131 0.000 1.064 290 I HN 0.054 nan 8.210 nan 0.000 0.414 291 A N 0.611 123.374 122.820 -0.095 0.000 1.933 291 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 291 A C 2.358 179.647 177.584 -0.492 0.000 1.175 291 A CA 1.750 53.562 52.037 -0.375 0.000 0.628 291 A CB -0.516 18.104 19.000 -0.632 0.000 0.814 291 A HN 0.324 nan 8.150 nan 0.000 0.444 292 K N -0.311 119.832 120.400 -0.428 0.000 2.074 292 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 292 K C 2.226 178.744 176.600 -0.137 0.000 1.048 292 K CA 1.943 58.046 56.287 -0.308 0.000 0.926 292 K CB -0.236 32.106 32.500 -0.262 0.000 0.713 292 K HN 0.667 nan 8.250 nan 0.000 0.444 293 Q N -0.814 118.956 119.800 -0.051 0.000 2.096 293 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 293 Q C 2.182 178.258 176.000 0.126 0.000 0.982 293 Q CA 1.546 57.377 55.803 0.047 0.000 0.850 293 Q CB -0.235 28.547 28.738 0.073 0.000 0.901 293 Q HN 0.536 nan 8.270 nan 0.000 0.422 294 G N 0.109 109.023 108.800 0.190 0.000 2.408 294 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 294 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 294 G C 1.516 176.649 174.900 0.389 0.000 1.150 294 G CA 0.649 46.035 45.100 0.477 0.000 0.776 294 G HN 0.192 nan 8.290 nan 0.000 0.542 295 V N 0.555 120.435 119.914 -0.056 0.000 2.358 295 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 295 V C 2.900 178.978 176.094 -0.026 0.000 1.047 295 V CA 2.155 64.376 62.300 -0.133 0.000 1.035 295 V CB -0.569 31.031 31.823 -0.370 0.000 0.658 295 V HN 0.418 nan 8.190 nan 0.000 0.452 296 Q N -0.558 119.209 119.800 -0.055 0.000 2.084 296 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 296 Q C 2.225 178.246 176.000 0.036 0.000 0.978 296 Q CA 1.833 57.596 55.803 -0.066 0.000 0.844 296 Q CB -0.306 28.500 28.738 0.113 0.000 0.898 296 Q HN 0.692 nan 8.270 nan 0.000 0.426 297 D N 0.502 120.983 120.400 0.136 0.000 2.097 297 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 297 D C 1.992 178.396 176.300 0.174 0.000 0.989 297 D CA 0.878 54.999 54.000 0.202 0.000 0.827 297 D CB 0.177 41.151 40.800 0.288 0.000 0.966 297 D HN 0.126 nan 8.370 nan 0.000 0.456 298 L N 0.230 121.501 121.223 0.080 0.000 1.976 298 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 298 L C 2.165 178.826 176.870 -0.348 0.000 1.071 298 L CA 1.730 56.420 54.840 -0.249 0.000 0.746 298 L CB -1.233 40.410 42.059 -0.692 0.000 0.890 298 L HN 0.098 nan 8.230 nan 0.000 0.432 299 Y N -2.368 117.914 120.300 -0.029 0.000 2.420 299 Y HA -0.106 4.443 4.550 -0.000 0.000 0.292 299 Y C 1.934 177.869 175.900 0.059 0.000 1.119 299 Y CA 1.497 59.569 58.100 -0.047 0.000 1.229 299 Y CB -0.221 38.205 38.460 -0.058 0.000 1.026 299 Y HN 0.214 nan 8.280 nan 0.000 0.554 300 Y N -1.649 118.808 120.300 0.261 0.000 2.351 300 Y HA -0.056 4.493 4.550 -0.000 0.000 0.291 300 Y C 2.399 178.366 175.900 0.111 0.000 1.153 300 Y CA 0.200 58.406 58.100 0.176 0.000 1.193 300 Y CB -0.356 38.198 38.460 0.156 0.000 1.187 300 Y HN -0.011 nan 8.280 nan 0.000 0.524 301 N N 0.183 119.031 118.700 0.246 0.000 2.106 301 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 301 N C 1.485 177.055 175.510 0.100 0.000 1.029 301 N CA 1.649 54.789 53.050 0.151 0.000 0.848 301 N CB -0.094 38.471 38.487 0.130 0.000 1.007 301 N HN 0.287 nan 8.380 nan 0.000 0.423 302 C N -0.110 119.240 119.300 0.083 0.000 2.538 302 C HA 0.215 4.675 4.460 -0.000 0.000 0.281 302 C C 2.665 177.660 174.990 0.009 0.000 1.320 302 C CA -0.103 58.937 59.018 0.036 0.000 1.714 302 C CB -0.861 26.898 27.740 0.031 0.000 2.095 302 C HN 0.412 nan 8.230 nan 0.000 0.497 303 L N 0.603 121.839 121.223 0.021 0.000 2.189 303 L HA 0.199 4.539 4.340 -0.000 0.000 0.199 303 L C 2.779 179.705 176.870 0.092 0.000 1.074 303 L CA 1.452 56.305 54.840 0.022 0.000 0.783 303 L CB -1.301 40.771 42.059 0.021 0.000 0.955 303 L HN 0.398 nan 8.230 nan 0.000 0.460 304 G N -0.426 108.473 108.800 0.164 0.000 2.498 304 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.219 304 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.219 304 G C 0.616 175.591 174.900 0.125 0.000 1.119 304 G CA 0.836 46.041 45.100 0.174 0.000 0.766 304 G HN 0.307 nan 8.290 nan 0.000 0.552 305 D N -0.078 120.390 120.400 0.113 0.000 2.501 305 D HA 0.096 4.736 4.640 -0.000 0.000 0.224 305 D C 0.033 176.369 176.300 0.059 0.000 1.202 305 D CA -0.415 53.633 54.000 0.079 0.000 0.829 305 D CB 0.259 41.107 40.800 0.081 0.000 1.023 305 D HN 0.233 nan 8.370 nan 0.000 0.499 306 D N 2.299 122.739 120.400 0.068 0.000 2.493 306 D HA -0.043 4.596 4.640 -0.000 0.000 0.240 306 D C -1.127 175.198 176.300 0.043 0.000 1.142 306 D CA -1.014 53.024 54.000 0.064 0.000 0.872 306 D CB 1.935 42.804 40.800 0.115 0.000 1.173 306 D HN -0.011 nan 8.370 nan 0.000 0.467 307 P HA -0.137 nan 4.420 nan 0.000 0.221 307 P C 0.822 178.082 177.300 -0.068 0.000 1.145 307 P CA 1.160 64.251 63.100 -0.015 0.000 0.795 307 P CB 0.403 32.096 31.700 -0.012 0.000 0.775 308 E N -1.735 118.404 120.200 -0.102 0.000 2.399 308 E HA 0.099 4.449 4.350 -0.000 0.000 0.205 308 E C 0.670 176.921 176.600 -0.582 0.000 0.906 308 E CA 0.046 56.230 56.400 -0.360 0.000 0.998 308 E CB 0.280 29.698 29.700 -0.469 0.000 1.002 308 E HN 0.108 nan 8.360 nan 0.000 0.501 309 F N 0.002 119.951 119.950 -0.002 0.000 2.698 309 F HA 0.293 4.820 4.527 -0.000 0.000 0.304 309 F C 1.745 177.589 175.800 0.074 0.000 1.108 309 F CA -0.249 57.779 58.000 0.048 0.000 1.263 309 F CB 0.722 39.750 39.000 0.047 0.000 1.013 309 F HN -0.055 nan 8.300 nan 0.000 0.532 310 S N 0.917 116.699 115.700 0.136 0.000 2.359 310 S HA -0.306 4.163 4.470 -0.000 0.000 0.222 310 S C 2.091 176.742 174.600 0.086 0.000 1.038 310 S CA 2.595 60.853 58.200 0.097 0.000 1.051 310 S CB -0.306 62.925 63.200 0.052 0.000 0.944 310 S HN 0.528 nan 8.310 nan 0.000 0.433 311 D N -1.046 119.399 120.400 0.075 0.000 2.117 311 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 311 D C 1.863 178.209 176.300 0.076 0.000 0.987 311 D CA 1.532 55.567 54.000 0.059 0.000 0.829 311 D CB -0.460 40.368 40.800 0.047 0.000 0.961 311 D HN 0.621 nan 8.370 nan 0.000 0.460 312 Y N 1.089 121.412 120.300 0.038 0.000 2.114 312 Y HA -0.188 4.362 4.550 -0.000 0.000 0.284 312 Y C 1.938 177.826 175.900 -0.020 0.000 1.143 312 Y CA 1.941 60.065 58.100 0.040 0.000 1.135 312 Y CB -0.604 37.943 38.460 0.145 0.000 0.980 312 Y HN -0.033 nan 8.280 nan 0.000 0.499 313 N N 0.507 119.158 118.700 -0.082 0.000 2.166 313 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 313 N C 1.883 177.224 175.510 -0.282 0.000 1.019 313 N CA 1.591 54.494 53.050 -0.244 0.000 0.856 313 N CB -0.363 38.114 38.487 -0.017 0.000 0.993 313 N HN 0.476 nan 8.380 nan 0.000 0.426 314 R N -0.011 120.407 120.500 -0.138 0.000 2.092 314 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 314 R C 2.010 178.213 176.300 -0.162 0.000 1.119 314 R CA 1.250 57.290 56.100 -0.100 0.000 0.970 314 R CB -0.447 29.843 30.300 -0.017 0.000 0.864 314 R HN 0.194 nan 8.270 nan 0.000 0.440 315 T N 0.895 115.328 114.554 -0.202 0.000 2.652 315 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 315 T C 2.021 176.516 174.700 -0.342 0.000 1.039 315 T CA 1.474 63.451 62.100 -0.205 0.000 1.153 315 T CB -0.188 68.566 68.868 -0.189 0.000 0.863 315 T HN -0.009 nan 8.240 nan 0.000 0.428 316 V N 1.564 121.121 119.914 -0.595 0.000 2.295 316 V HA -0.189 3.930 4.120 -0.000 0.000 0.246 316 V C 2.487 177.963 176.094 -1.029 0.000 1.049 316 V CA 1.738 63.514 62.300 -0.873 0.000 1.024 316 V CB -0.610 30.536 31.823 -1.128 0.000 0.648 316 V HN 0.499 nan 8.190 nan 0.000 0.447 317 M N -1.023 118.085 119.600 -0.820 0.000 2.229 317 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 317 M C 2.414 178.613 176.300 -0.169 0.000 1.063 317 M CA 1.565 56.437 55.300 -0.713 0.000 1.114 317 M CB -0.436 31.726 32.600 -0.729 0.000 1.387 317 M HN 0.200 nan 8.290 nan 0.000 0.420 318 R N 0.209 120.672 120.500 -0.061 0.000 2.115 318 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 318 R C 2.091 178.510 176.300 0.199 0.000 1.111 318 R CA 1.099 57.318 56.100 0.199 0.000 0.976 318 R CB -0.510 29.921 30.300 0.219 0.000 0.870 318 R HN 0.445 nan 8.270 nan 0.000 0.445 319 N N 0.553 119.265 118.700 0.020 0.000 2.058 319 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 319 N C 1.491 177.137 175.510 0.228 0.000 1.037 319 N CA 1.296 54.380 53.050 0.058 0.000 0.848 319 N CB -0.093 38.333 38.487 -0.102 0.000 1.021 319 N HN 0.217 nan 8.380 nan 0.000 0.422 320 W N 1.435 122.801 121.300 0.109 0.000 2.358 320 W HA -0.000 4.660 4.660 -0.000 0.000 0.303 320 W C 2.440 179.157 176.519 0.330 0.000 1.208 320 W CA 1.017 58.510 57.345 0.246 0.000 1.274 320 W CB -1.460 28.168 29.460 0.280 0.000 1.138 320 W HN 0.094 nan 8.180 nan 0.000 0.515 321 T N -0.227 114.625 114.554 0.496 0.000 2.746 321 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 321 T C 2.040 176.789 174.700 0.081 0.000 1.039 321 T CA 1.955 64.187 62.100 0.220 0.000 1.142 321 T CB -0.755 68.000 68.868 -0.189 0.000 0.866 321 T HN 0.268 nan 8.240 nan 0.000 0.444 322 G N 1.168 110.075 108.800 0.177 0.000 2.403 322 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 322 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 322 G C 1.467 176.441 174.900 0.123 0.000 1.154 322 G CA 0.861 46.111 45.100 0.250 0.000 0.784 322 G HN 0.475 nan 8.290 nan 0.000 0.538 323 K N -0.592 119.851 120.400 0.073 0.000 2.057 323 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 323 K C 1.983 178.360 176.600 -0.372 0.000 1.049 323 K CA 1.279 57.457 56.287 -0.181 0.000 0.931 323 K CB -0.276 32.074 32.500 -0.250 0.000 0.714 323 K HN 0.498 nan 8.250 nan 0.000 0.440 324 W N 0.332 121.676 121.300 0.073 0.000 3.114 324 W HA 0.109 4.769 4.660 -0.000 0.000 0.279 324 W C 1.556 178.072 176.519 -0.005 0.000 1.277 324 W CA -0.660 56.695 57.345 0.016 0.000 1.630 324 W CB 0.133 29.594 29.460 0.001 0.000 1.087 324 W HN 0.126 nan 8.180 nan 0.000 0.637 325 L N 0.992 122.306 121.223 0.152 0.000 2.093 325 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 325 L C 2.266 179.167 176.870 0.051 0.000 1.085 325 L CA 2.088 56.960 54.840 0.054 0.000 0.755 325 L CB -0.815 41.284 42.059 0.068 0.000 0.904 325 L HN 0.068 nan 8.230 nan 0.000 0.435 326 E N -0.447 119.784 120.200 0.051 0.000 2.031 326 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 326 E C -0.545 176.071 176.600 0.027 0.000 0.994 326 E CA 1.511 57.928 56.400 0.027 0.000 0.800 326 E CB -0.763 28.937 29.700 -0.001 0.000 0.752 326 E HN 0.368 nan 8.360 nan 0.000 0.447 327 P HA -0.074 nan 4.420 nan 0.000 0.220 327 P C 0.947 178.306 177.300 0.099 0.000 1.148 327 P CA 1.422 64.557 63.100 0.058 0.000 0.803 327 P CB 0.059 31.823 31.700 0.108 0.000 0.782 328 T N -0.896 113.746 114.554 0.147 0.000 2.857 328 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 328 T C 1.744 176.490 174.700 0.076 0.000 1.048 328 T CA 0.819 63.028 62.100 0.181 0.000 1.139 328 T CB -0.692 68.261 68.868 0.141 0.000 0.874 328 T HN 0.075 nan 8.240 nan 0.000 0.455 329 I N 1.391 121.979 120.570 0.030 0.000 2.226 329 I HA -0.173 3.996 4.170 -0.000 0.000 0.245 329 I C 2.907 179.041 176.117 0.028 0.000 1.100 329 I CA 1.012 62.317 61.300 0.008 0.000 1.374 329 I CB -0.430 37.572 38.000 0.002 0.000 1.057 329 I HN 0.195 nan 8.210 nan 0.000 0.413 330 A N 0.780 123.617 122.820 0.028 0.000 1.908 330 A HA -0.207 4.112 4.320 -0.000 0.000 0.218 330 A C 2.543 180.149 177.584 0.036 0.000 1.181 330 A CA 1.952 54.004 52.037 0.024 0.000 0.627 330 A CB -0.822 18.183 19.000 0.008 0.000 0.818 330 A HN 0.443 nan 8.150 nan 0.000 0.445 331 A N -0.296 122.536 122.820 0.020 0.000 1.877 331 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 331 A C 2.201 179.893 177.584 0.180 0.000 1.186 331 A CA 1.560 53.565 52.037 -0.053 0.000 0.620 331 A CB -0.655 18.140 19.000 -0.342 0.000 0.822 331 A HN 0.472 nan 8.150 nan 0.000 0.443 332 L N -1.028 120.345 121.223 0.250 0.000 2.046 332 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 332 L C 2.836 179.824 176.870 0.196 0.000 1.077 332 L CA 1.710 56.720 54.840 0.283 0.000 0.747 332 L CB -0.478 41.608 42.059 0.044 0.000 0.896 332 L HN 0.490 nan 8.230 nan 0.000 0.432 333 R N 0.317 120.882 120.500 0.108 0.000 2.083 333 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 333 R C 1.816 178.181 176.300 0.107 0.000 1.137 333 R CA 2.244 58.390 56.100 0.078 0.000 0.951 333 R CB -0.259 30.065 30.300 0.041 0.000 0.851 333 R HN 0.323 nan 8.270 nan 0.000 0.434 334 D N -0.061 120.409 120.400 0.118 0.000 2.117 334 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 334 D C 1.578 177.942 176.300 0.107 0.000 0.987 334 D CA 0.980 55.036 54.000 0.094 0.000 0.829 334 D CB -0.438 40.411 40.800 0.082 0.000 0.961 334 D HN 0.198 nan 8.370 nan 0.000 0.460 335 F N 1.135 121.123 119.950 0.063 0.000 2.236 335 F HA -0.209 4.318 4.527 -0.000 0.000 0.302 335 F C 2.101 177.894 175.800 -0.012 0.000 1.073 335 F CA 0.972 58.968 58.000 -0.006 0.000 1.336 335 F CB -0.103 39.000 39.000 0.172 0.000 1.040 335 F HN -0.143 nan 8.300 nan 0.000 0.507 336 M N -0.032 119.678 119.600 0.184 0.000 2.260 336 M HA -0.144 4.335 4.480 -0.000 0.000 0.261 336 M C 2.491 178.876 176.300 0.142 0.000 1.066 336 M CA 1.326 56.798 55.300 0.286 0.000 1.082 336 M CB -2.263 30.462 32.600 0.208 0.000 1.388 336 M HN 0.273 nan 8.290 nan 0.000 0.419 337 G N -0.211 108.568 108.800 -0.035 0.000 2.470 337 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.220 337 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.220 337 G C 1.519 176.308 174.900 -0.184 0.000 1.121 337 G CA 0.325 45.383 45.100 -0.069 0.000 0.766 337 G HN 0.410 nan 8.290 nan 0.000 0.553 338 L N -0.274 120.663 121.223 -0.478 0.000 2.141 338 L HA 0.229 4.569 4.340 -0.000 0.000 0.209 338 L C 2.338 179.005 176.870 -0.338 0.000 1.094 338 L CA 1.151 55.595 54.840 -0.661 0.000 0.763 338 L CB -0.555 40.702 42.059 -1.337 0.000 0.908 338 L HN 0.240 nan 8.230 nan 0.000 0.437 339 F N -0.302 119.609 119.950 -0.064 0.000 2.250 339 F HA -0.206 4.321 4.527 -0.000 0.000 0.301 339 F C 2.444 178.282 175.800 0.063 0.000 1.077 339 F CA 1.066 59.114 58.000 0.080 0.000 1.348 339 F CB -0.769 38.287 39.000 0.094 0.000 1.040 339 F HN 0.205 nan 8.300 nan 0.000 0.509 340 A N -0.209 122.716 122.820 0.175 0.000 2.015 340 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 340 A C 2.163 179.823 177.584 0.126 0.000 1.163 340 A CA 1.049 53.162 52.037 0.128 0.000 0.646 340 A CB -0.311 18.736 19.000 0.079 0.000 0.806 340 A HN 0.114 nan 8.150 nan 0.000 0.448 341 K N -0.189 120.284 120.400 0.120 0.000 2.365 341 K HA 0.129 4.449 4.320 -0.000 0.000 0.199 341 K C 0.441 177.276 176.600 0.392 0.000 1.045 341 K CA 0.111 56.512 56.287 0.189 0.000 0.962 341 K CB -0.475 32.062 32.500 0.063 0.000 0.759 341 K HN 0.464 nan 8.250 nan 0.000 0.469 342 L N 2.469 123.887 121.223 0.325 0.000 2.467 342 L HA 0.088 4.427 4.340 -0.000 0.000 0.270 342 L C -1.978 175.016 176.870 0.206 0.000 1.205 342 L CA -1.826 53.141 54.840 0.212 0.000 0.828 342 L CB -0.242 41.874 42.059 0.096 0.000 1.101 342 L HN -0.139 nan 8.230 nan 0.000 0.479 343 P HA 0.044 nan 4.420 nan 0.000 0.268 343 P C -0.672 176.712 177.300 0.140 0.000 1.205 343 P CA -0.247 62.970 63.100 0.195 0.000 0.771 343 P CB 0.590 32.441 31.700 0.251 0.000 0.858 344 A N 2.963 125.846 122.820 0.105 0.000 2.565 344 A HA 0.369 4.689 4.320 -0.000 0.000 0.237 344 A C 1.555 179.166 177.584 0.045 0.000 1.053 344 A CA 0.816 52.895 52.037 0.071 0.000 0.755 344 A CB -1.299 17.735 19.000 0.057 0.000 0.980 344 A HN 0.923 nan 8.150 nan 0.000 0.506 345 G N 1.684 110.499 108.800 0.025 0.000 2.159 345 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.256 345 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.256 345 G C 0.876 175.752 174.900 -0.040 0.000 0.977 345 G CA 1.094 46.188 45.100 -0.009 0.000 0.652 345 G HN 1.086 nan 8.290 nan 0.000 0.531 346 T N -0.853 113.692 114.554 -0.015 0.000 2.737 346 T HA 0.257 4.606 4.350 -0.000 0.000 0.265 346 T C 1.223 175.872 174.700 -0.085 0.000 1.038 346 T CA 2.242 64.302 62.100 -0.067 0.000 1.144 346 T CB 0.039 68.933 68.868 0.044 0.000 0.866 346 T HN 0.885 nan 8.240 nan 0.000 0.434 347 T N 0.509 115.047 114.554 -0.026 0.000 2.731 347 T HA 0.511 4.861 4.350 -0.000 0.000 0.300 347 T C -2.331 172.349 174.700 -0.034 0.000 1.283 347 T CA -0.794 61.281 62.100 -0.042 0.000 1.005 347 T CB 1.845 70.697 68.868 -0.027 0.000 1.420 347 T HN 0.327 nan 8.240 nan 0.000 0.503 348 D N -0.167 120.195 120.400 -0.063 0.000 2.610 348 D HA 0.382 5.022 4.640 -0.000 0.000 0.271 348 D C 0.777 177.018 176.300 -0.098 0.000 1.174 348 D CA -0.814 53.149 54.000 -0.061 0.000 0.949 348 D CB 1.053 41.829 40.800 -0.040 0.000 1.430 348 D HN 0.557 nan 8.370 nan 0.000 0.467 349 K N -0.328 120.024 120.400 -0.081 0.000 2.113 349 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 349 K C 1.582 178.143 176.600 -0.065 0.000 1.047 349 K CA 1.969 58.203 56.287 -0.090 0.000 0.928 349 K CB 0.052 32.522 32.500 -0.050 0.000 0.716 349 K HN 0.577 nan 8.250 nan 0.000 0.446 350 E N 0.451 120.629 120.200 -0.037 0.000 2.072 350 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 350 E C 1.643 178.239 176.600 -0.007 0.000 0.985 350 E CA 1.186 57.581 56.400 -0.009 0.000 0.801 350 E CB 0.090 29.788 29.700 -0.004 0.000 0.750 350 E HN 0.357 nan 8.360 nan 0.000 0.452 351 E N 0.358 120.537 120.200 -0.034 0.000 2.077 351 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 351 E C 2.259 178.845 176.600 -0.024 0.000 0.989 351 E CA 1.270 57.652 56.400 -0.030 0.000 0.800 351 E CB -0.106 29.561 29.700 -0.056 0.000 0.746 351 E HN 0.420 nan 8.360 nan 0.000 0.452 352 I N 0.986 121.497 120.570 -0.100 0.000 2.179 352 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 352 I C 2.485 178.609 176.117 0.012 0.000 1.088 352 I CA 1.232 62.458 61.300 -0.124 0.000 1.357 352 I CB -0.451 37.276 38.000 -0.456 0.000 1.051 352 I HN 0.084 nan 8.210 nan 0.000 0.409 353 T N 0.824 115.371 114.554 -0.011 0.000 2.684 353 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 353 T C 2.073 176.863 174.700 0.151 0.000 1.036 353 T CA 1.513 63.632 62.100 0.030 0.000 1.148 353 T CB -0.400 68.508 68.868 0.067 0.000 0.863 353 T HN 0.484 nan 8.240 nan 0.000 0.436 354 A N 1.970 124.891 122.820 0.169 0.000 1.902 354 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 354 A C 2.604 180.312 177.584 0.207 0.000 1.181 354 A CA 2.235 54.397 52.037 0.208 0.000 0.623 354 A CB -0.931 18.137 19.000 0.113 0.000 0.818 354 A HN 0.620 nan 8.150 nan 0.000 0.443 355 S N -0.196 115.611 115.700 0.178 0.000 2.402 355 S HA -0.051 4.419 4.470 -0.000 0.000 0.229 355 S C 1.890 176.686 174.600 0.327 0.000 1.021 355 S CA 1.301 59.627 58.200 0.210 0.000 0.974 355 S CB -0.644 62.658 63.200 0.171 0.000 0.800 355 S HN 0.440 nan 8.310 nan 0.000 0.484 356 L N -0.564 120.839 121.223 0.301 0.000 2.056 356 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 356 L C 2.585 179.504 176.870 0.082 0.000 1.078 356 L CA 1.613 56.531 54.840 0.130 0.000 0.749 356 L CB -0.578 41.392 42.059 -0.149 0.000 0.901 356 L HN 0.301 nan 8.230 nan 0.000 0.433 357 Y N -0.268 120.104 120.300 0.121 0.000 2.274 357 Y HA -0.214 4.335 4.550 -0.000 0.000 0.290 357 Y C 2.809 178.789 175.900 0.133 0.000 1.145 357 Y CA 0.891 59.059 58.100 0.114 0.000 1.203 357 Y CB -0.049 38.462 38.460 0.086 0.000 0.984 357 Y HN 0.054 nan 8.280 nan 0.000 0.533 358 R N -0.673 119.997 120.500 0.283 0.000 2.073 358 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 358 R C 2.119 178.550 176.300 0.218 0.000 1.134 358 R CA 1.670 57.898 56.100 0.213 0.000 0.952 358 R CB -0.679 29.717 30.300 0.160 0.000 0.850 358 R HN 0.197 nan 8.270 nan 0.000 0.433 359 V N 0.442 120.492 119.914 0.226 0.000 2.358 359 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 359 V C 2.354 178.611 176.094 0.271 0.000 1.047 359 V CA 1.439 63.872 62.300 0.222 0.000 1.035 359 V CB -0.242 31.714 31.823 0.221 0.000 0.658 359 V HN 0.114 nan 8.190 nan 0.000 0.452 360 V N 0.155 120.224 119.914 0.258 0.000 2.358 360 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 360 V C 2.263 178.612 176.094 0.425 0.000 1.047 360 V CA 2.088 64.597 62.300 0.348 0.000 1.035 360 V CB -0.678 31.299 31.823 0.257 0.000 0.658 360 V HN 0.536 nan 8.190 nan 0.000 0.452 361 D N 0.020 120.621 120.400 0.335 0.000 2.144 361 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 361 D C 1.904 178.353 176.300 0.249 0.000 0.984 361 D CA 1.236 55.396 54.000 0.268 0.000 0.834 361 D CB -0.284 40.644 40.800 0.213 0.000 0.955 361 D HN 0.420 nan 8.370 nan 0.000 0.465 362 D N -0.515 120.053 120.400 0.279 0.000 2.144 362 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 362 D C 1.862 178.397 176.300 0.391 0.000 0.978 362 D CA 0.437 54.606 54.000 0.282 0.000 0.833 362 D CB -0.406 40.564 40.800 0.283 0.000 0.961 362 D HN 0.319 nan 8.370 nan 0.000 0.470 363 W N 1.799 123.272 121.300 0.288 0.000 2.358 363 W HA -0.074 4.585 4.660 -0.000 0.000 0.303 363 W C 2.021 178.755 176.519 0.358 0.000 1.208 363 W CA 0.987 58.559 57.345 0.378 0.000 1.274 363 W CB -0.528 29.051 29.460 0.199 0.000 1.138 363 W HN -0.146 nan 8.180 nan 0.000 0.515 364 I N 0.587 121.200 120.570 0.073 0.000 2.226 364 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 364 I C 2.337 178.389 176.117 -0.108 0.000 1.100 364 I CA 1.885 63.080 61.300 -0.176 0.000 1.374 364 I CB -0.535 37.489 38.000 0.039 0.000 1.057 364 I HN 0.073 nan 8.210 nan 0.000 0.413 365 E N 0.617 120.826 120.200 0.014 0.000 2.028 365 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 365 E C 1.566 178.128 176.600 -0.064 0.000 0.988 365 E CA 1.371 57.768 56.400 -0.005 0.000 0.799 365 E CB -0.003 29.724 29.700 0.046 0.000 0.755 365 E HN 0.416 nan 8.360 nan 0.000 0.447 366 D N -1.351 119.018 120.400 -0.050 0.000 2.317 366 D HA -0.052 4.588 4.640 -0.000 0.000 0.211 366 D C 0.740 176.714 176.300 -0.544 0.000 0.966 366 D CA 1.033 54.855 54.000 -0.296 0.000 0.876 366 D CB 0.252 40.813 40.800 -0.399 0.000 0.927 366 D HN 0.282 nan 8.370 nan 0.000 0.519 367 Y N -0.437 119.788 120.300 -0.126 0.000 3.280 367 Y HA 0.361 4.911 4.550 -0.000 0.000 0.195 367 Y C 2.200 177.873 175.900 -0.379 0.000 0.916 367 Y CA -0.050 57.955 58.100 -0.159 0.000 1.655 367 Y CB -0.795 37.656 38.460 -0.015 0.000 1.472 367 Y HN -0.149 nan 8.280 nan 0.000 0.384 368 A N 1.081 123.615 122.820 -0.477 0.000 1.884 368 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 368 A C 2.294 179.786 177.584 -0.153 0.000 1.197 368 A CA 3.297 55.088 52.037 -0.411 0.000 0.637 368 A CB -1.421 17.104 19.000 -0.792 0.000 0.827 368 A HN 0.560 nan 8.150 nan 0.000 0.450 369 S N -0.677 114.911 115.700 -0.186 0.000 2.419 369 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 369 S C 1.776 176.281 174.600 -0.157 0.000 1.016 369 S CA 1.078 59.205 58.200 -0.123 0.000 0.974 369 S CB -0.416 62.721 63.200 -0.105 0.000 0.786 369 S HN 0.533 nan 8.310 nan 0.000 0.492 370 R N 1.695 122.015 120.500 -0.300 0.000 2.237 370 R HA 0.146 4.486 4.340 -0.000 0.000 0.219 370 R C 1.889 178.028 176.300 -0.268 0.000 1.080 370 R CA 1.168 57.012 56.100 -0.427 0.000 0.995 370 R CB -0.885 28.753 30.300 -1.103 0.000 0.875 370 R HN 0.845 nan 8.270 nan 0.000 0.462 371 I N -2.888 117.600 120.570 -0.137 0.000 4.050 371 I HA 0.258 4.428 4.170 -0.000 0.000 0.327 371 I C -0.942 175.202 176.117 0.045 0.000 1.473 371 I CA -0.261 61.044 61.300 0.007 0.000 1.124 371 I CB 0.467 38.534 38.000 0.113 0.000 1.129 371 I HN -0.210 nan 8.210 nan 0.000 0.428 372 D N 1.571 121.981 120.400 0.018 0.000 2.907 372 D HA -0.254 4.386 4.640 -0.000 0.000 0.226 372 D C -0.270 176.068 176.300 0.062 0.000 1.141 372 D CA 0.731 54.744 54.000 0.021 0.000 0.779 372 D CB -1.531 39.273 40.800 0.006 0.000 1.095 372 D HN 0.498 nan 8.370 nan 0.000 0.430 373 F N 1.908 121.841 119.950 -0.028 0.000 2.444 373 F HA 0.166 4.693 4.527 -0.000 0.000 0.360 373 F C 0.799 176.600 175.800 0.001 0.000 1.106 373 F CA -0.462 57.545 58.000 0.012 0.000 1.170 373 F CB 0.579 39.607 39.000 0.047 0.000 1.113 373 F HN -0.335 nan 8.300 nan 0.000 0.521 374 K N 6.711 126.786 120.400 -0.541 0.000 2.083 374 K HA 0.273 4.593 4.320 -0.000 0.000 0.246 374 K C -0.072 176.306 176.600 -0.370 0.000 1.160 374 K CA -0.015 56.061 56.287 -0.351 0.000 1.060 374 K CB -0.234 32.109 32.500 -0.262 0.000 1.417 374 K HN 0.603 nan 8.250 nan 0.000 0.329 375 A N 2.173 124.954 122.820 -0.065 0.000 2.354 375 A HA 0.143 4.463 4.320 -0.000 0.000 0.269 375 A C -0.093 177.587 177.584 0.160 0.000 1.109 375 A CA -0.477 51.687 52.037 0.211 0.000 0.800 375 A CB 0.365 19.650 19.000 0.474 0.000 1.045 375 A HN 0.507 nan 8.150 nan 0.000 0.489 376 D N 2.201 122.713 120.400 0.187 0.000 2.485 376 D HA 0.151 4.790 4.640 -0.000 0.000 0.229 376 D C 1.477 177.900 176.300 0.205 0.000 1.101 376 D CA -0.416 53.675 54.000 0.151 0.000 0.906 376 D CB 0.561 41.424 40.800 0.105 0.000 1.019 376 D HN 0.680 nan 8.370 nan 0.000 0.516 377 R N 2.956 123.600 120.500 0.240 0.000 2.103 377 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 377 R C 1.056 177.545 176.300 0.315 0.000 1.142 377 R CA 1.870 58.154 56.100 0.307 0.000 0.960 377 R CB -0.489 30.031 30.300 0.367 0.000 0.858 377 R HN 0.296 nan 8.270 nan 0.000 0.439 378 D N 0.381 120.975 120.400 0.323 0.000 2.183 378 D HA -0.191 4.449 4.640 -0.000 0.000 0.203 378 D C 1.791 178.177 176.300 0.144 0.000 0.969 378 D CA 0.907 55.093 54.000 0.310 0.000 0.842 378 D CB -0.326 40.632 40.800 0.262 0.000 0.957 378 D HN 0.494 nan 8.370 nan 0.000 0.484 379 Q N 0.230 120.103 119.800 0.122 0.000 2.119 379 Q HA -0.019 4.321 4.340 -0.000 0.000 0.201 379 Q C 2.583 178.619 176.000 0.061 0.000 0.972 379 Q CA 0.735 56.588 55.803 0.083 0.000 0.847 379 Q CB 0.088 28.877 28.738 0.086 0.000 0.903 379 Q HN 0.395 nan 8.270 nan 0.000 0.433 380 I N -0.346 120.269 120.570 0.075 0.000 2.202 380 I HA -0.231 3.938 4.170 -0.000 0.000 0.242 380 I C 2.130 178.216 176.117 -0.051 0.000 1.091 380 I CA 0.755 62.078 61.300 0.038 0.000 1.368 380 I CB -0.168 37.884 38.000 0.086 0.000 1.058 380 I HN 0.026 nan 8.210 nan 0.000 0.410 381 V N 0.708 120.546 119.914 -0.127 0.000 2.427 381 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 381 V C 2.480 178.482 176.094 -0.153 0.000 1.051 381 V CA 1.681 63.818 62.300 -0.272 0.000 1.048 381 V CB -0.599 30.805 31.823 -0.698 0.000 0.666 381 V HN 0.296 nan 8.190 nan 0.000 0.456 382 K N 0.687 121.046 120.400 -0.068 0.000 2.032 382 K HA -0.129 4.190 4.320 -0.000 0.000 0.209 382 K C 2.231 178.817 176.600 -0.023 0.000 1.048 382 K CA 1.712 57.985 56.287 -0.022 0.000 0.927 382 K CB -0.894 31.616 32.500 0.017 0.000 0.712 382 K HN 0.447 nan 8.250 nan 0.000 0.441 383 A N 0.067 122.877 122.820 -0.016 0.000 1.908 383 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 383 A C 2.340 179.912 177.584 -0.021 0.000 1.181 383 A CA 2.021 54.053 52.037 -0.009 0.000 0.627 383 A CB -0.817 18.185 19.000 0.003 0.000 0.818 383 A HN 0.098 nan 8.150 nan 0.000 0.445 384 V N 0.077 119.962 119.914 -0.048 0.000 2.307 384 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 384 V C 2.504 178.571 176.094 -0.045 0.000 1.045 384 V CA 1.739 64.005 62.300 -0.056 0.000 1.024 384 V CB -0.796 30.954 31.823 -0.122 0.000 0.651 384 V HN 0.571 nan 8.190 nan 0.000 0.449 385 L N 0.472 121.657 121.223 -0.064 0.000 2.189 385 L HA -0.218 4.121 4.340 -0.000 0.000 0.214 385 L C 2.651 179.512 176.870 -0.014 0.000 1.097 385 L CA 1.398 56.211 54.840 -0.046 0.000 0.764 385 L CB -0.816 41.212 42.059 -0.053 0.000 0.900 385 L HN 0.400 nan 8.230 nan 0.000 0.436 386 A N 0.296 123.111 122.820 -0.008 0.000 2.076 386 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 386 A C 2.287 179.879 177.584 0.014 0.000 1.160 386 A CA 1.589 53.628 52.037 0.004 0.000 0.653 386 A CB -0.909 18.093 19.000 0.005 0.000 0.801 386 A HN 0.475 nan 8.150 nan 0.000 0.455 387 G N -1.020 107.792 108.800 0.021 0.000 2.650 387 G HA2 0.224 4.184 3.960 -0.000 0.000 0.214 387 G HA3 0.224 4.184 3.960 -0.000 0.000 0.214 387 G C 0.567 175.497 174.900 0.050 0.000 1.136 387 G CA -0.222 44.901 45.100 0.037 0.000 0.789 387 G HN 0.424 nan 8.290 nan 0.000 0.536 388 L N 1.430 122.680 121.223 0.045 0.000 2.410 388 L HA 0.200 4.540 4.340 -0.000 0.000 0.273 388 L C 0.580 177.476 176.870 0.042 0.000 1.144 388 L CA -0.129 54.744 54.840 0.055 0.000 0.863 388 L CB 0.877 42.948 42.059 0.021 0.000 1.140 388 L HN 0.121 nan 8.230 nan 0.000 0.463 389 K N 0.000 120.432 120.400 0.053 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.311 56.287 0.040 0.000 0.838 389 K CB 0.000 32.525 32.500 0.041 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543