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 1jsw_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSNNIRIEED LLGTREVPAD AYYGVHTLRA IENFYISNNK ISDIPEFVRG DATA SEQUENCE MVMVKKAAAM ANKELQTIPK SVANAIIAAC DEVLNNGKCM DQFPVDVYQG DATA SEQUENCE GAGTSVNMNT NEVLANIGLE LMGHQKGEYQ YLNPNDHVNK CQSTNDAYPT DATA SEQUENCE GFRIAVYSSL IKLVDAINQL REGFERKAVE FQDILKMGRT QLQDAVPMTL DATA SEQUENCE GQEFRAFSIL LKEEVKNIQR TAELLLEVNL GATAIGTGLN TPKEYSPLAV DATA SEQUENCE KKLAEVTGFP CVPAEDLIEA TSDCGAYVMV HGALKRLAVK MSKICNDLRL DATA SEQUENCE LSSGPRAGLN EINLPELQAG SSIMPAKVNP VVPEVVNQVC FKVIGNDTTV DATA SEQUENCE TMAAEAGQLQ LNVMEPVIGQ AMFESVHILT NACYNLLEKC INGITANKEV DATA SEQUENCE CEGYVYNSIG IVTYLNPFIG HHNGDIVGKI CAETGKSVRE VVLERGLLTE DATA SEQUENCE AELDDIFSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 S N -0.089 115.619 115.700 0.013 0.000 2.614 2 S HA 0.222 4.692 4.470 -0.000 0.000 0.230 2 S C 0.371 174.972 174.600 0.002 0.000 0.952 2 S CA 0.317 58.522 58.200 0.010 0.000 0.949 2 S CB -0.966 62.238 63.200 0.008 0.000 0.786 2 S HN 0.638 nan 8.310 nan 0.000 0.478 3 N N 1.818 120.518 118.700 0.001 0.000 2.334 3 N HA -0.017 4.722 4.740 -0.000 0.000 0.187 3 N C 0.183 175.686 175.510 -0.012 0.000 1.016 3 N CA 1.054 54.101 53.050 -0.004 0.000 0.879 3 N CB -0.041 38.445 38.487 -0.002 0.000 0.965 3 N HN 0.480 nan 8.380 nan 0.000 0.438 4 N N -1.657 117.032 118.700 -0.017 0.000 2.927 4 N HA 0.482 5.222 4.740 -0.000 0.000 0.248 4 N C -1.739 173.749 175.510 -0.037 0.000 1.443 4 N CA -0.775 52.258 53.050 -0.028 0.000 0.870 4 N CB 1.920 40.387 38.487 -0.034 0.000 1.444 4 N HN -0.099 nan 8.380 nan 0.000 0.519 5 I N -2.727 117.816 120.570 -0.046 0.000 3.421 5 I HA 0.665 4.835 4.170 -0.000 0.000 0.319 5 I C -1.669 174.408 176.117 -0.066 0.000 1.258 5 I CA -0.869 60.398 61.300 -0.055 0.000 0.913 5 I CB 1.800 39.778 38.000 -0.038 0.000 1.328 5 I HN 0.774 nan 8.210 nan 0.000 0.480 6 R N 1.421 121.880 120.500 -0.068 0.000 2.633 6 R HA 0.584 4.924 4.340 -0.000 0.000 0.256 6 R C -1.988 174.280 176.300 -0.053 0.000 1.131 6 R CA -0.809 55.251 56.100 -0.067 0.000 0.994 6 R CB 1.741 31.987 30.300 -0.091 0.000 1.261 6 R HN 0.770 nan 8.270 nan 0.000 0.446 7 I N 3.005 123.552 120.570 -0.038 0.000 2.322 7 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 7 I C -0.483 175.618 176.117 -0.026 0.000 1.060 7 I CA -0.183 61.100 61.300 -0.027 0.000 1.309 7 I CB 0.714 38.702 38.000 -0.019 0.000 1.415 7 I HN 0.704 nan 8.210 nan 0.000 0.492 8 E N 6.523 126.706 120.200 -0.028 0.000 2.227 8 E HA 0.357 4.707 4.350 -0.000 0.000 0.268 8 E C -1.070 175.511 176.600 -0.031 0.000 0.990 8 E CA -0.705 55.676 56.400 -0.032 0.000 0.856 8 E CB 2.230 31.905 29.700 -0.041 0.000 1.159 8 E HN 0.603 nan 8.360 nan 0.000 0.401 9 E N 1.691 121.868 120.200 -0.039 0.000 2.266 9 E HA 0.174 4.523 4.350 -0.000 0.000 0.268 9 E C -1.467 175.100 176.600 -0.056 0.000 0.879 9 E CA -0.620 55.758 56.400 -0.036 0.000 0.762 9 E CB 1.199 30.884 29.700 -0.025 0.000 1.199 9 E HN 0.482 nan 8.360 nan 0.000 0.422 10 D N 3.225 123.602 120.400 -0.039 0.000 2.714 10 D HA 0.131 4.770 4.640 -0.000 0.000 0.278 10 D C 1.219 177.526 176.300 0.013 0.000 1.102 10 D CA -0.642 53.337 54.000 -0.035 0.000 1.108 10 D CB 0.167 40.943 40.800 -0.040 0.000 1.444 10 D HN 0.325 nan 8.370 nan 0.000 0.568 11 L N -0.511 120.738 121.223 0.044 0.000 2.081 11 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 11 L C 2.223 179.117 176.870 0.039 0.000 1.080 11 L CA 1.387 56.253 54.840 0.043 0.000 0.754 11 L CB -1.324 40.772 42.059 0.061 0.000 0.893 11 L HN 0.470 nan 8.230 nan 0.000 0.433 12 L N -1.856 119.397 121.223 0.051 0.000 2.084 12 L HA 0.168 4.508 4.340 -0.000 0.000 0.202 12 L C 1.312 178.198 176.870 0.026 0.000 1.074 12 L CA 1.002 55.865 54.840 0.040 0.000 0.757 12 L CB -0.481 41.608 42.059 0.049 0.000 0.918 12 L HN 0.413 nan 8.230 nan 0.000 0.444 13 G N -0.856 107.958 108.800 0.024 0.000 2.435 13 G HA2 0.326 4.286 3.960 -0.000 0.000 0.296 13 G HA3 0.326 4.286 3.960 -0.000 0.000 0.296 13 G C -1.257 173.646 174.900 0.006 0.000 1.240 13 G CA 0.199 45.306 45.100 0.013 0.000 0.872 13 G HN -0.018 nan 8.290 nan 0.000 0.480 14 T N -1.252 113.304 114.554 0.003 0.000 2.815 14 T HA 0.755 5.105 4.350 -0.000 0.000 0.289 14 T C -0.771 173.929 174.700 0.001 0.000 1.000 14 T CA -0.672 61.427 62.100 -0.003 0.000 0.958 14 T CB 1.885 70.749 68.868 -0.006 0.000 0.944 14 T HN 0.439 nan 8.240 nan 0.000 0.442 15 R N 2.737 123.239 120.500 0.002 0.000 2.439 15 R HA 0.320 4.660 4.340 -0.000 0.000 0.310 15 R C -0.120 176.181 176.300 0.002 0.000 0.955 15 R CA -0.799 55.306 56.100 0.007 0.000 0.853 15 R CB 1.224 31.536 30.300 0.020 0.000 1.171 15 R HN 0.844 nan 8.270 nan 0.000 0.449 16 E N 2.830 123.027 120.200 -0.004 0.000 2.238 16 E HA 0.110 4.460 4.350 -0.000 0.000 0.264 16 E C 0.168 176.757 176.600 -0.018 0.000 1.136 16 E CA -0.424 55.967 56.400 -0.016 0.000 0.929 16 E CB 0.571 30.259 29.700 -0.019 0.000 1.010 16 E HN 0.288 nan 8.360 nan 0.000 0.440 17 V N 1.509 121.399 119.914 -0.039 0.000 2.785 17 V HA 0.337 4.457 4.120 -0.000 0.000 0.300 17 V C -2.464 173.553 176.094 -0.127 0.000 1.062 17 V CA -2.307 59.949 62.300 -0.075 0.000 1.029 17 V CB 1.016 32.763 31.823 -0.126 0.000 1.024 17 V HN 0.459 nan 8.190 nan 0.000 0.477 18 P HA 0.159 nan 4.420 nan 0.000 0.267 18 P C 0.445 177.633 177.300 -0.188 0.000 1.200 18 P CA 0.692 63.707 63.100 -0.143 0.000 0.772 18 P CB 0.716 32.343 31.700 -0.121 0.000 0.855 19 A N 2.850 125.586 122.820 -0.139 0.000 2.067 19 A HA -0.179 4.140 4.320 -0.000 0.000 0.219 19 A C 1.410 178.879 177.584 -0.191 0.000 1.158 19 A CA 2.030 53.974 52.037 -0.155 0.000 0.661 19 A CB -1.151 17.784 19.000 -0.109 0.000 0.801 19 A HN 0.701 nan 8.150 nan 0.000 0.452 20 D N -1.035 119.274 120.400 -0.151 0.000 2.367 20 D HA 0.385 5.024 4.640 -0.000 0.000 0.207 20 D C 0.725 176.962 176.300 -0.104 0.000 1.034 20 D CA 0.422 54.361 54.000 -0.101 0.000 0.861 20 D CB -0.030 40.765 40.800 -0.008 0.000 0.943 20 D HN 0.292 nan 8.370 nan 0.000 0.515 21 A N 0.246 122.917 122.820 -0.248 0.000 2.396 21 A HA 0.244 4.564 4.320 -0.000 0.000 0.279 21 A C -0.452 176.893 177.584 -0.399 0.000 1.165 21 A CA -0.438 51.330 52.037 -0.448 0.000 0.824 21 A CB -0.154 18.237 19.000 -1.015 0.000 1.100 21 A HN 0.279 nan 8.150 nan 0.000 0.516 22 Y N 1.669 121.825 120.300 -0.239 0.000 2.490 22 Y HA 0.077 4.627 4.550 -0.000 0.000 0.281 22 Y C 0.608 176.458 175.900 -0.083 0.000 1.174 22 Y CA 0.223 58.253 58.100 -0.116 0.000 1.295 22 Y CB -0.705 37.736 38.460 -0.032 0.000 1.062 22 Y HN 0.771 nan 8.280 nan 0.000 0.522 23 Y N -1.453 118.887 120.300 0.067 0.000 2.374 23 Y HA 0.761 5.311 4.550 -0.000 0.000 0.322 23 Y C 0.696 176.596 175.900 -0.001 0.000 1.275 23 Y CA -1.730 56.370 58.100 0.002 0.000 1.307 23 Y CB 0.278 38.720 38.460 -0.030 0.000 1.282 23 Y HN -0.100 nan 8.280 nan 0.000 0.509 24 G N -0.098 108.830 108.800 0.214 0.000 2.753 24 G HA2 0.405 4.365 3.960 -0.000 0.000 0.285 24 G HA3 0.405 4.365 3.960 -0.000 0.000 0.285 24 G C 0.574 175.568 174.900 0.156 0.000 1.344 24 G CA -0.576 44.581 45.100 0.094 0.000 1.050 24 G HN 1.038 nan 8.290 nan 0.000 0.532 25 V N -1.688 118.252 119.914 0.044 0.000 2.277 25 V HA -0.300 3.820 4.120 -0.000 0.000 0.253 25 V C 2.348 178.535 176.094 0.154 0.000 1.067 25 V CA 2.536 64.876 62.300 0.067 0.000 1.047 25 V CB -1.463 30.358 31.823 -0.005 0.000 0.649 25 V HN 0.615 nan 8.190 nan 0.000 0.447 26 H N 1.351 120.459 119.070 0.062 0.000 2.257 26 H HA -0.146 4.410 4.556 -0.000 0.000 0.292 26 H C 2.663 178.001 175.328 0.016 0.000 1.075 26 H CA 2.522 58.594 56.048 0.041 0.000 1.212 26 H CB -1.322 28.473 29.762 0.054 0.000 1.354 26 H HN 0.500 nan 8.280 nan 0.000 0.497 27 T N 1.587 116.245 114.554 0.172 0.000 2.665 27 T HA -0.174 4.175 4.350 -0.000 0.000 0.268 27 T C 2.261 176.886 174.700 -0.124 0.000 1.035 27 T CA 1.417 63.503 62.100 -0.024 0.000 1.151 27 T CB -0.624 68.162 68.868 -0.137 0.000 0.862 27 T HN 0.098 nan 8.240 nan 0.000 0.438 28 L N 1.026 122.265 121.223 0.026 0.000 2.042 28 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 28 L C 2.488 179.350 176.870 -0.013 0.000 1.076 28 L CA 1.776 56.648 54.840 0.053 0.000 0.749 28 L CB -0.421 41.783 42.059 0.241 0.000 0.893 28 L HN 0.109 nan 8.230 nan 0.000 0.432 29 R N -0.760 119.748 120.500 0.013 0.000 2.062 29 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 29 R C 2.148 178.345 176.300 -0.173 0.000 1.136 29 R CA 1.307 57.383 56.100 -0.040 0.000 0.948 29 R CB -0.736 29.581 30.300 0.028 0.000 0.845 29 R HN 0.487 nan 8.270 nan 0.000 0.430 30 A N 0.560 123.269 122.820 -0.185 0.000 2.225 30 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 30 A C 1.918 179.309 177.584 -0.320 0.000 1.164 30 A CA 1.001 52.821 52.037 -0.363 0.000 0.710 30 A CB -0.486 18.449 19.000 -0.109 0.000 0.780 30 A HN 0.239 nan 8.150 nan 0.000 0.473 31 I N -1.031 119.423 120.570 -0.194 0.000 2.480 31 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 31 I C 2.380 178.440 176.117 -0.095 0.000 1.124 31 I CA 0.956 62.184 61.300 -0.119 0.000 1.444 31 I CB -0.096 37.824 38.000 -0.133 0.000 1.098 31 I HN 0.396 nan 8.210 nan 0.000 0.428 32 E N 0.601 120.719 120.200 -0.137 0.000 2.042 32 E HA -0.106 4.243 4.350 -0.000 0.000 0.189 32 E C 1.717 178.275 176.600 -0.071 0.000 0.974 32 E CA 0.676 57.006 56.400 -0.117 0.000 0.806 32 E CB -0.219 29.415 29.700 -0.111 0.000 0.769 32 E HN 0.382 nan 8.360 nan 0.000 0.451 33 N N 0.721 119.273 118.700 -0.245 0.000 2.096 33 N HA -0.150 4.590 4.740 -0.000 0.000 0.195 33 N C 0.157 175.660 175.510 -0.010 0.000 1.017 33 N CA 1.244 54.114 53.050 -0.299 0.000 0.870 33 N CB -0.274 37.758 38.487 -0.759 0.000 1.024 33 N HN 0.046 nan 8.380 nan 0.000 0.434 34 F N -0.578 119.501 119.950 0.214 0.000 2.507 34 F HA 0.401 4.928 4.527 -0.000 0.000 0.325 34 F C -0.721 175.243 175.800 0.274 0.000 1.116 34 F CA -1.770 56.318 58.000 0.147 0.000 0.930 34 F CB 0.799 39.846 39.000 0.078 0.000 1.146 34 F HN -0.024 nan 8.300 nan 0.000 0.447 35 Y N 1.800 122.211 120.300 0.185 0.000 2.532 35 Y HA 0.533 5.083 4.550 -0.000 0.000 0.318 35 Y C -0.966 174.972 175.900 0.064 0.000 1.138 35 Y CA -1.034 57.131 58.100 0.107 0.000 1.306 35 Y CB -0.565 37.930 38.460 0.059 0.000 1.106 35 Y HN 0.367 nan 8.280 nan 0.000 0.588 36 I N 0.497 121.069 120.570 0.005 0.000 2.947 36 I HA 0.105 4.275 4.170 -0.000 0.000 0.263 36 I C 1.193 177.270 176.117 -0.066 0.000 1.130 36 I CA 0.744 61.959 61.300 -0.142 0.000 1.448 36 I CB -0.294 37.498 38.000 -0.347 0.000 1.222 36 I HN 0.558 nan 8.210 nan 0.000 0.453 37 S N 0.869 116.612 115.700 0.072 0.000 2.739 37 S HA 0.401 4.871 4.470 -0.000 0.000 0.306 37 S C 0.162 174.855 174.600 0.156 0.000 1.115 37 S CA -0.565 57.721 58.200 0.143 0.000 0.985 37 S CB 1.842 65.249 63.200 0.345 0.000 1.133 37 S HN 0.136 nan 8.310 nan 0.000 0.541 38 N N 1.164 119.944 118.700 0.133 0.000 2.320 38 N HA 0.282 5.022 4.740 -0.000 0.000 0.237 38 N C -1.217 174.359 175.510 0.111 0.000 1.129 38 N CA -0.043 53.073 53.050 0.110 0.000 0.854 38 N CB -0.433 38.104 38.487 0.083 0.000 1.083 38 N HN 0.458 nan 8.380 nan 0.000 0.504 39 N N 0.492 119.275 118.700 0.138 0.000 2.746 39 N HA 0.189 4.929 4.740 -0.000 0.000 0.250 39 N C -0.233 175.346 175.510 0.115 0.000 1.146 39 N CA -0.284 52.833 53.050 0.112 0.000 0.828 39 N CB 1.198 39.744 38.487 0.099 0.000 1.158 39 N HN 0.004 nan 8.380 nan 0.000 0.519 40 K N 0.320 120.785 120.400 0.108 0.000 2.386 40 K HA 0.403 4.723 4.320 -0.000 0.000 0.249 40 K C 0.479 177.138 176.600 0.099 0.000 1.055 40 K CA -0.471 55.886 56.287 0.116 0.000 0.930 40 K CB 0.968 33.533 32.500 0.108 0.000 1.230 40 K HN 0.296 nan 8.250 nan 0.000 0.507 41 I N 2.391 123.038 120.570 0.129 0.000 2.426 41 I HA -0.088 4.082 4.170 -0.000 0.000 0.282 41 I C 0.831 176.994 176.117 0.077 0.000 1.064 41 I CA 0.067 61.436 61.300 0.115 0.000 2.047 41 I CB -0.625 37.505 38.000 0.217 0.000 1.497 41 I HN 0.539 nan 8.210 nan 0.000 0.899 42 S N 2.099 117.826 115.700 0.045 0.000 2.359 42 S HA -0.256 4.214 4.470 -0.000 0.000 0.222 42 S C 0.648 175.232 174.600 -0.026 0.000 1.038 42 S CA 1.485 59.701 58.200 0.026 0.000 1.051 42 S CB -0.310 62.908 63.200 0.030 0.000 0.944 42 S HN 0.917 nan 8.310 nan 0.000 0.433 43 D N -0.722 119.632 120.400 -0.076 0.000 4.353 43 D HA -0.123 4.517 4.640 -0.000 0.000 0.242 43 D C 0.169 176.368 176.300 -0.167 0.000 1.063 43 D CA 0.290 54.184 54.000 -0.177 0.000 1.224 43 D CB -0.765 39.932 40.800 -0.171 0.000 0.831 43 D HN 0.135 nan 8.370 nan 0.000 0.405 44 I N 3.561 124.024 120.570 -0.178 0.000 3.526 44 I HA 0.149 4.319 4.170 -0.000 0.000 0.294 44 I C -0.459 175.511 176.117 -0.246 0.000 1.229 44 I CA -0.130 61.052 61.300 -0.197 0.000 1.408 44 I CB -2.114 35.756 38.000 -0.216 0.000 1.127 44 I HN 0.341 nan 8.210 nan 0.000 0.439 45 P HA -0.020 nan 4.420 nan 0.000 0.217 45 P C 1.118 178.337 177.300 -0.135 0.000 1.154 45 P CA 1.272 64.271 63.100 -0.169 0.000 0.841 45 P CB 0.849 32.529 31.700 -0.034 0.000 0.790 46 E N -5.258 114.808 120.200 -0.224 0.000 1.884 46 E HA -0.120 4.230 4.350 -0.000 0.000 0.260 46 E C 1.057 177.577 176.600 -0.133 0.000 1.063 46 E CA 0.060 56.386 56.400 -0.123 0.000 1.812 46 E CB -1.094 28.603 29.700 -0.004 0.000 3.592 46 E HN -0.196 nan 8.360 nan 0.000 0.989 47 F N 2.125 121.879 119.950 -0.326 0.000 2.213 47 F HA -0.502 4.025 4.527 -0.000 0.000 0.230 47 F C 1.870 177.540 175.800 -0.216 0.000 1.178 47 F CA 3.172 61.037 58.000 -0.225 0.000 1.774 47 F CB -1.457 37.321 39.000 -0.370 0.000 0.685 47 F HN 0.147 nan 8.300 nan 0.000 0.400 48 V N 0.237 119.932 119.914 -0.365 0.000 2.231 48 V HA -0.402 3.718 4.120 -0.000 0.000 0.250 48 V C 2.468 178.306 176.094 -0.427 0.000 1.058 48 V CA 2.734 64.654 62.300 -0.634 0.000 1.022 48 V CB -0.797 30.578 31.823 -0.746 0.000 0.640 48 V HN 0.427 nan 8.190 nan 0.000 0.445 49 R N -0.015 120.327 120.500 -0.263 0.000 2.127 49 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 49 R C 2.365 178.591 176.300 -0.123 0.000 1.134 49 R CA 1.414 57.422 56.100 -0.154 0.000 0.975 49 R CB -0.706 29.536 30.300 -0.096 0.000 0.865 49 R HN 0.650 nan 8.270 nan 0.000 0.447 50 G N -0.006 108.711 108.800 -0.138 0.000 2.448 50 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 50 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 50 G C 1.270 176.082 174.900 -0.145 0.000 1.135 50 G CA 0.201 45.250 45.100 -0.085 0.000 0.784 50 G HN 0.169 nan 8.290 nan 0.000 0.543 51 M N 0.766 120.192 119.600 -0.290 0.000 2.200 51 M HA 0.060 4.540 4.480 -0.000 0.000 0.265 51 M C 2.385 178.623 176.300 -0.103 0.000 1.066 51 M CA 1.012 56.146 55.300 -0.276 0.000 1.127 51 M CB 0.062 32.368 32.600 -0.491 0.000 1.379 51 M HN 0.039 nan 8.290 nan 0.000 0.420 52 V N -0.842 119.020 119.914 -0.088 0.000 2.667 52 V HA -0.182 3.938 4.120 -0.000 0.000 0.252 52 V C 2.243 178.332 176.094 -0.007 0.000 1.065 52 V CA 1.368 63.664 62.300 -0.007 0.000 1.083 52 V CB -1.060 30.764 31.823 0.001 0.000 0.692 52 V HN 0.476 nan 8.190 nan 0.000 0.468 53 M N -0.306 119.277 119.600 -0.029 0.000 2.374 53 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 53 M C 2.232 178.531 176.300 -0.002 0.000 1.067 53 M CA 1.282 56.572 55.300 -0.017 0.000 1.103 53 M CB -0.175 32.414 32.600 -0.018 0.000 1.402 53 M HN 0.366 nan 8.290 nan 0.000 0.444 54 V N 0.244 120.159 119.914 0.002 0.000 2.426 54 V HA -0.146 3.974 4.120 -0.000 0.000 0.242 54 V C 2.172 178.295 176.094 0.049 0.000 1.036 54 V CA 1.450 63.764 62.300 0.024 0.000 1.044 54 V CB -0.216 31.623 31.823 0.027 0.000 0.688 54 V HN 0.311 nan 8.190 nan 0.000 0.462 55 K N 0.317 120.749 120.400 0.054 0.000 2.211 55 K HA -0.243 4.077 4.320 -0.000 0.000 0.204 55 K C 2.078 178.723 176.600 0.075 0.000 1.047 55 K CA 1.705 58.039 56.287 0.079 0.000 0.935 55 K CB -0.310 32.239 32.500 0.083 0.000 0.728 55 K HN 0.471 nan 8.250 nan 0.000 0.452 56 K N 0.627 121.059 120.400 0.052 0.000 2.076 56 K HA -0.007 4.313 4.320 -0.000 0.000 0.204 56 K C 2.104 178.729 176.600 0.043 0.000 1.051 56 K CA 0.908 57.221 56.287 0.043 0.000 0.949 56 K CB 0.005 32.518 32.500 0.022 0.000 0.726 56 K HN 0.040 nan 8.250 nan 0.000 0.443 57 A N 1.253 124.092 122.820 0.032 0.000 1.930 57 A HA -0.069 4.250 4.320 -0.000 0.000 0.217 57 A C 2.293 179.908 177.584 0.053 0.000 1.175 57 A CA 1.690 53.740 52.037 0.021 0.000 0.627 57 A CB -0.692 18.307 19.000 -0.002 0.000 0.815 57 A HN 0.463 nan 8.150 nan 0.000 0.443 58 A N 0.170 123.047 122.820 0.095 0.000 1.873 58 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 58 A C 2.550 180.267 177.584 0.221 0.000 1.193 58 A CA 2.569 54.725 52.037 0.199 0.000 0.629 58 A CB -1.202 17.924 19.000 0.211 0.000 0.826 58 A HN 1.118 nan 8.150 nan 0.000 0.447 59 A N -0.773 122.131 122.820 0.141 0.000 1.877 59 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 59 A C 2.223 179.870 177.584 0.104 0.000 1.186 59 A CA 1.873 53.980 52.037 0.117 0.000 0.620 59 A CB -0.625 18.427 19.000 0.087 0.000 0.822 59 A HN 0.532 nan 8.150 nan 0.000 0.443 60 M N -0.675 118.972 119.600 0.077 0.000 2.419 60 M HA -0.228 4.252 4.480 -0.000 0.000 0.260 60 M C 2.042 178.383 176.300 0.069 0.000 1.073 60 M CA 1.353 56.686 55.300 0.055 0.000 1.056 60 M CB -0.275 32.342 32.600 0.029 0.000 1.394 60 M HN 0.556 nan 8.290 nan 0.000 0.444 61 A N -0.593 122.296 122.820 0.114 0.000 2.108 61 A HA 0.063 4.383 4.320 -0.000 0.000 0.206 61 A C 1.571 179.288 177.584 0.222 0.000 1.212 61 A CA 0.463 52.591 52.037 0.153 0.000 0.843 61 A CB -0.304 18.769 19.000 0.122 0.000 0.902 61 A HN 0.468 nan 8.150 nan 0.000 0.477 62 N N 0.033 118.861 118.700 0.213 0.000 2.300 62 N HA -0.076 4.664 4.740 -0.000 0.000 0.179 62 N C 1.796 177.359 175.510 0.087 0.000 1.016 62 N CA 1.125 54.251 53.050 0.125 0.000 0.876 62 N CB -0.058 38.480 38.487 0.084 0.000 0.979 62 N HN 0.542 nan 8.380 nan 0.000 0.432 63 K N 1.846 122.297 120.400 0.085 0.000 1.978 63 K HA -0.244 4.076 4.320 -0.000 0.000 0.214 63 K C 1.835 178.469 176.600 0.057 0.000 1.049 63 K CA 1.509 57.834 56.287 0.062 0.000 0.939 63 K CB -0.093 32.439 32.500 0.054 0.000 0.721 63 K HN 0.095 nan 8.250 nan 0.000 0.441 64 E N 0.588 120.825 120.200 0.062 0.000 2.017 64 E HA -0.246 4.104 4.350 -0.000 0.000 0.220 64 E C 2.026 178.659 176.600 0.055 0.000 1.032 64 E CA 2.420 58.852 56.400 0.054 0.000 0.888 64 E CB -0.310 29.425 29.700 0.058 0.000 0.801 64 E HN 0.399 nan 8.360 nan 0.000 0.503 65 L N -0.360 120.907 121.223 0.072 0.000 2.349 65 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 65 L C 0.707 177.604 176.870 0.045 0.000 1.130 65 L CA 0.933 55.811 54.840 0.064 0.000 0.791 65 L CB -0.495 41.618 42.059 0.090 0.000 0.918 65 L HN 0.425 nan 8.230 nan 0.000 0.444 66 Q N -0.827 119.000 119.800 0.046 0.000 2.451 66 Q HA -0.165 4.175 4.340 -0.000 0.000 0.292 66 Q C 0.994 177.009 176.000 0.025 0.000 1.390 66 Q CA 0.522 56.347 55.803 0.037 0.000 0.753 66 Q CB -1.636 27.120 28.738 0.031 0.000 1.128 66 Q HN 0.615 nan 8.270 nan 0.000 0.402 67 T N -2.473 112.089 114.554 0.014 0.000 3.067 67 T HA 0.267 4.616 4.350 -0.000 0.000 0.261 67 T C 0.978 175.688 174.700 0.016 0.000 1.110 67 T CA 0.907 62.996 62.100 -0.019 0.000 1.113 67 T CB -0.170 68.645 68.868 -0.088 0.000 0.917 67 T HN 0.567 nan 8.240 nan 0.000 0.499 68 I N -2.581 118.024 120.570 0.058 0.000 2.894 68 I HA 0.623 4.793 4.170 -0.000 0.000 0.302 68 I C -3.426 172.743 176.117 0.087 0.000 1.188 68 I CA -3.487 57.890 61.300 0.128 0.000 1.014 68 I CB 2.022 40.131 38.000 0.183 0.000 1.242 68 I HN -0.373 nan 8.210 nan 0.000 0.430 69 P HA 0.175 nan 4.420 nan 0.000 0.266 69 P C 0.086 177.405 177.300 0.032 0.000 1.215 69 P CA -0.161 62.965 63.100 0.045 0.000 0.763 69 P CB 0.705 32.425 31.700 0.034 0.000 0.806 70 K N 1.619 122.038 120.400 0.031 0.000 2.108 70 K HA -0.315 4.005 4.320 -0.000 0.000 0.219 70 K C 2.033 178.646 176.600 0.021 0.000 1.054 70 K CA 2.452 58.756 56.287 0.027 0.000 0.945 70 K CB -0.837 31.676 32.500 0.022 0.000 0.728 70 K HN 0.456 nan 8.250 nan 0.000 0.462 71 S N 0.783 116.493 115.700 0.016 0.000 2.354 71 S HA -0.163 4.307 4.470 -0.000 0.000 0.219 71 S C 2.155 176.761 174.600 0.011 0.000 1.035 71 S CA 2.104 60.312 58.200 0.013 0.000 1.037 71 S CB -0.558 62.650 63.200 0.013 0.000 0.956 71 S HN 0.289 nan 8.310 nan 0.000 0.428 72 V N 0.936 120.848 119.914 -0.005 0.000 2.392 72 V HA 0.031 4.150 4.120 -0.000 0.000 0.249 72 V C 2.666 178.761 176.094 0.001 0.000 1.059 72 V CA 1.859 64.142 62.300 -0.027 0.000 1.051 72 V CB -1.946 29.794 31.823 -0.138 0.000 0.658 72 V HN 0.606 nan 8.190 nan 0.000 0.455 73 A N 1.088 123.919 122.820 0.018 0.000 1.908 73 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 73 A C 2.037 179.643 177.584 0.036 0.000 1.181 73 A CA 2.392 54.453 52.037 0.040 0.000 0.627 73 A CB -0.973 18.055 19.000 0.047 0.000 0.818 73 A HN 0.621 nan 8.150 nan 0.000 0.445 74 N N 0.074 118.790 118.700 0.027 0.000 2.270 74 N HA 0.005 4.745 4.740 -0.000 0.000 0.181 74 N C 1.771 177.296 175.510 0.026 0.000 1.016 74 N CA 1.328 54.393 53.050 0.024 0.000 0.870 74 N CB -0.494 38.004 38.487 0.018 0.000 0.979 74 N HN 0.465 nan 8.380 nan 0.000 0.431 75 A N 0.819 123.655 122.820 0.028 0.000 1.930 75 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 75 A C 2.232 179.843 177.584 0.045 0.000 1.175 75 A CA 0.757 52.815 52.037 0.036 0.000 0.627 75 A CB -0.528 18.498 19.000 0.043 0.000 0.815 75 A HN 0.183 nan 8.150 nan 0.000 0.443 76 I N 0.011 120.608 120.570 0.046 0.000 2.072 76 I HA -0.250 3.919 4.170 -0.000 0.000 0.235 76 I C 2.494 178.641 176.117 0.051 0.000 1.058 76 I CA 1.874 63.208 61.300 0.057 0.000 1.320 76 I CB -0.386 37.654 38.000 0.066 0.000 1.047 76 I HN 0.549 nan 8.210 nan 0.000 0.397 77 I N 0.455 121.052 120.570 0.044 0.000 2.657 77 I HA -0.232 3.938 4.170 -0.000 0.000 0.261 77 I C 2.393 178.526 176.117 0.026 0.000 1.212 77 I CA 1.566 62.887 61.300 0.035 0.000 1.453 77 I CB -0.179 37.839 38.000 0.031 0.000 1.092 77 I HN 0.163 nan 8.210 nan 0.000 0.452 78 A N 1.156 123.992 122.820 0.027 0.000 1.930 78 A HA 0.139 4.458 4.320 -0.000 0.000 0.215 78 A C 2.545 180.143 177.584 0.023 0.000 1.176 78 A CA 1.230 53.279 52.037 0.021 0.000 0.632 78 A CB -0.864 18.148 19.000 0.020 0.000 0.819 78 A HN 0.588 nan 8.150 nan 0.000 0.445 79 A N -0.602 122.239 122.820 0.035 0.000 1.902 79 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 79 A C 2.294 179.895 177.584 0.029 0.000 1.181 79 A CA 1.647 53.708 52.037 0.038 0.000 0.623 79 A CB -1.291 17.745 19.000 0.060 0.000 0.818 79 A HN 0.597 nan 8.150 nan 0.000 0.443 80 C N -0.092 119.227 119.300 0.032 0.000 2.413 80 C HA -0.132 4.328 4.460 -0.000 0.000 0.278 80 C C 2.321 177.316 174.990 0.009 0.000 1.224 80 C CA 1.060 60.093 59.018 0.025 0.000 1.732 80 C CB -1.293 26.462 27.740 0.025 0.000 2.050 80 C HN 0.612 nan 8.230 nan 0.000 0.463 81 D N 0.489 120.892 120.400 0.005 0.000 2.271 81 D HA -0.116 4.524 4.640 -0.000 0.000 0.207 81 D C 2.080 178.376 176.300 -0.008 0.000 0.983 81 D CA 1.045 55.043 54.000 -0.004 0.000 0.878 81 D CB -0.462 40.336 40.800 -0.004 0.000 0.920 81 D HN 0.587 nan 8.370 nan 0.000 0.479 82 E N 0.413 120.609 120.200 -0.005 0.000 2.072 82 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 82 E C 2.512 179.100 176.600 -0.021 0.000 0.982 82 E CA 0.203 56.595 56.400 -0.013 0.000 0.803 82 E CB -0.197 29.495 29.700 -0.013 0.000 0.755 82 E HN 0.174 nan 8.360 nan 0.000 0.453 83 V N 1.504 121.407 119.914 -0.017 0.000 2.343 83 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 83 V C 2.356 178.436 176.094 -0.023 0.000 1.051 83 V CA 1.423 63.712 62.300 -0.017 0.000 1.036 83 V CB -0.485 31.342 31.823 0.006 0.000 0.654 83 V HN 0.192 nan 8.190 nan 0.000 0.451 84 L N 1.562 122.772 121.223 -0.022 0.000 2.554 84 L HA 0.010 4.350 4.340 -0.000 0.000 0.226 84 L C 1.944 178.798 176.870 -0.026 0.000 1.137 84 L CA 0.491 55.314 54.840 -0.028 0.000 0.863 84 L CB -0.852 41.190 42.059 -0.027 0.000 0.985 84 L HN 0.516 nan 8.230 nan 0.000 0.451 85 N N 0.945 119.632 118.700 -0.022 0.000 2.696 85 N HA -0.225 4.515 4.740 -0.000 0.000 0.196 85 N C 0.549 176.046 175.510 -0.021 0.000 1.220 85 N CA 1.259 54.297 53.050 -0.020 0.000 0.940 85 N CB -0.644 37.833 38.487 -0.017 0.000 0.999 85 N HN 0.745 nan 8.380 nan 0.000 0.447 86 N N -4.398 114.288 118.700 -0.024 0.000 2.520 86 N HA -0.113 4.627 4.740 -0.000 0.000 0.175 86 N C 0.253 175.746 175.510 -0.029 0.000 1.631 86 N CA 0.117 53.153 53.050 -0.025 0.000 3.225 86 N CB -1.222 37.252 38.487 -0.021 0.000 1.492 86 N HN 0.352 nan 8.380 nan 0.000 1.113 87 G N 1.659 110.440 108.800 -0.032 0.000 2.414 87 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.256 87 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.256 87 G C 0.366 175.248 174.900 -0.029 0.000 1.128 87 G CA 0.635 45.713 45.100 -0.038 0.000 0.944 87 G HN 0.512 nan 8.290 nan 0.000 0.500 88 K N -0.020 120.364 120.400 -0.026 0.000 1.974 88 K HA 0.114 4.434 4.320 -0.000 0.000 0.211 88 K C 2.338 178.924 176.600 -0.024 0.000 1.039 88 K CA 1.993 58.266 56.287 -0.023 0.000 0.947 88 K CB -0.603 31.882 32.500 -0.026 0.000 0.735 88 K HN 0.656 nan 8.250 nan 0.000 0.441 89 C N 2.140 121.416 119.300 -0.039 0.000 2.340 89 C HA 0.175 4.635 4.460 -0.000 0.000 0.375 89 C C 1.748 176.752 174.990 0.024 0.000 1.306 89 C CA -0.469 58.511 59.018 -0.063 0.000 1.622 89 C CB -1.840 25.814 27.740 -0.144 0.000 1.719 89 C HN 0.400 nan 8.230 nan 0.000 0.592 90 M N 2.517 122.139 119.600 0.036 0.000 2.132 90 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 90 M C 2.207 178.603 176.300 0.161 0.000 1.065 90 M CA 1.689 57.025 55.300 0.061 0.000 1.122 90 M CB -1.249 31.342 32.600 -0.015 0.000 1.365 90 M HN 0.616 nan 8.290 nan 0.000 0.411 91 D N -0.005 120.472 120.400 0.128 0.000 2.389 91 D HA -0.187 4.453 4.640 -0.000 0.000 0.221 91 D C 0.401 176.846 176.300 0.242 0.000 0.974 91 D CA 0.746 54.842 54.000 0.159 0.000 0.923 91 D CB -0.348 40.518 40.800 0.109 0.000 0.892 91 D HN 0.311 nan 8.370 nan 0.000 0.518 92 Q N 0.019 119.997 119.800 0.297 0.000 3.170 92 Q HA 0.162 4.502 4.340 -0.000 0.000 0.346 92 Q C -0.885 175.171 176.000 0.094 0.000 1.333 92 Q CA -0.089 55.859 55.803 0.242 0.000 0.958 92 Q CB -0.702 28.115 28.738 0.132 0.000 1.600 92 Q HN 0.308 nan 8.270 nan 0.000 0.482 93 F N 0.933 120.943 119.950 0.100 0.000 2.824 93 F HA 0.222 4.749 4.527 -0.000 0.000 0.368 93 F C -1.748 174.074 175.800 0.036 0.000 1.398 93 F CA -1.415 56.627 58.000 0.071 0.000 1.142 93 F CB 1.561 40.616 39.000 0.091 0.000 1.997 93 F HN 0.045 nan 8.300 nan 0.000 0.598 94 P HA 0.007 nan 4.420 nan 0.000 0.245 94 P C 0.472 177.786 177.300 0.024 0.000 1.212 94 P CA 0.574 63.684 63.100 0.017 0.000 0.774 94 P CB 0.227 31.874 31.700 -0.088 0.000 0.999 95 V N -2.227 117.717 119.914 0.050 0.000 3.096 95 V HA 0.240 4.359 4.120 -0.000 0.000 0.306 95 V C 0.620 176.814 176.094 0.167 0.000 1.088 95 V CA -0.616 61.745 62.300 0.102 0.000 1.129 95 V CB 0.221 32.131 31.823 0.145 0.000 1.014 95 V HN -0.086 nan 8.190 nan 0.000 0.486 96 D N 0.719 121.243 120.400 0.207 0.000 2.363 96 D HA 0.101 4.741 4.640 -0.000 0.000 0.240 96 D C 1.201 177.605 176.300 0.174 0.000 1.236 96 D CA 0.562 54.691 54.000 0.214 0.000 0.927 96 D CB 1.876 42.848 40.800 0.287 0.000 1.150 96 D HN 0.661 nan 8.370 nan 0.000 0.458 97 V N 0.131 120.101 119.914 0.094 0.000 2.951 97 V HA 0.013 4.132 4.120 -0.000 0.000 0.255 97 V C 0.423 176.438 176.094 -0.132 0.000 1.088 97 V CA 0.592 62.855 62.300 -0.061 0.000 1.109 97 V CB -0.850 30.854 31.823 -0.197 0.000 0.724 97 V HN 0.314 nan 8.190 nan 0.000 0.471 98 Y N 3.386 123.708 120.300 0.038 0.000 2.367 98 Y HA 0.655 5.205 4.550 -0.000 0.000 0.342 98 Y C 0.307 176.183 175.900 -0.040 0.000 0.979 98 Y CA -0.561 57.529 58.100 -0.017 0.000 1.161 98 Y CB 0.825 39.275 38.460 -0.017 0.000 1.155 98 Y HN 0.508 nan 8.280 nan 0.000 0.503 99 Q N 1.355 121.138 119.800 -0.030 0.000 2.438 99 Q HA 0.622 4.962 4.340 -0.000 0.000 0.272 99 Q C -0.634 175.079 176.000 -0.478 0.000 0.994 99 Q CA -1.079 54.540 55.803 -0.308 0.000 0.887 99 Q CB 1.294 30.052 28.738 0.033 0.000 1.432 99 Q HN 0.655 nan 8.270 nan 0.000 0.392 100 G N 0.321 108.551 108.800 -0.950 0.000 2.504 100 G HA2 0.455 4.415 3.960 -0.000 0.000 0.257 100 G HA3 0.455 4.415 3.960 -0.000 0.000 0.257 100 G C 0.906 175.608 174.900 -0.330 0.000 1.451 100 G CA -0.186 44.579 45.100 -0.558 0.000 1.059 100 G HN 1.623 nan 8.290 nan 0.000 0.550 101 G N -1.802 106.892 108.800 -0.178 0.000 2.220 101 G HA2 0.093 4.053 3.960 -0.000 0.000 0.269 101 G HA3 0.093 4.053 3.960 -0.000 0.000 0.269 101 G C 1.235 176.059 174.900 -0.127 0.000 0.977 101 G CA 1.517 46.571 45.100 -0.076 0.000 0.634 101 G HN 2.432 nan 8.290 nan 0.000 0.539 102 A N -1.367 121.332 122.820 -0.201 0.000 2.826 102 A HA 0.374 4.694 4.320 -0.000 0.000 0.274 102 A C 2.231 179.502 177.584 -0.521 0.000 1.443 102 A CA 1.796 53.654 52.037 -0.297 0.000 0.833 102 A CB -1.410 17.463 19.000 -0.212 0.000 1.023 102 A HN 2.896 nan 8.150 nan 0.000 0.600 103 G N -3.630 104.926 108.800 -0.407 0.000 2.184 103 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.206 103 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.206 103 G C 1.556 176.479 174.900 0.039 0.000 0.995 103 G CA 1.266 46.121 45.100 -0.408 0.000 0.651 103 G HN 2.160 nan 8.290 nan 0.000 0.511 104 T N -1.255 113.308 114.554 0.015 0.000 2.788 104 T HA -0.010 4.340 4.350 -0.000 0.000 0.268 104 T C 2.338 177.111 174.700 0.122 0.000 1.044 104 T CA 2.290 64.430 62.100 0.067 0.000 1.139 104 T CB -0.331 68.550 68.868 0.022 0.000 0.867 104 T HN 0.370 nan 8.240 nan 0.000 0.454 105 S N 0.768 116.566 115.700 0.163 0.000 2.428 105 S HA 0.062 4.531 4.470 -0.000 0.000 0.230 105 S C 2.086 176.842 174.600 0.259 0.000 1.014 105 S CA 0.672 58.996 58.200 0.208 0.000 0.957 105 S CB -0.264 63.123 63.200 0.311 0.000 0.784 105 S HN 0.418 nan 8.310 nan 0.000 0.499 106 V N 2.050 122.180 119.914 0.359 0.000 2.685 106 V HA 0.005 4.125 4.120 -0.000 0.000 0.244 106 V C 2.279 178.600 176.094 0.379 0.000 1.054 106 V CA 1.090 63.665 62.300 0.458 0.000 1.076 106 V CB -0.667 31.571 31.823 0.692 0.000 0.725 106 V HN 0.388 nan 8.190 nan 0.000 0.467 107 N N 0.674 119.590 118.700 0.360 0.000 2.043 107 N HA -0.194 4.545 4.740 -0.000 0.000 0.193 107 N C 1.757 177.394 175.510 0.211 0.000 1.037 107 N CA 1.905 55.120 53.050 0.276 0.000 0.851 107 N CB -0.239 38.397 38.487 0.248 0.000 1.027 107 N HN 0.143 nan 8.380 nan 0.000 0.422 108 M N 0.800 120.517 119.600 0.195 0.000 2.175 108 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 108 M C 1.827 178.213 176.300 0.143 0.000 1.063 108 M CA 0.866 56.278 55.300 0.187 0.000 1.119 108 M CB -1.694 31.052 32.600 0.244 0.000 1.377 108 M HN 0.303 nan 8.290 nan 0.000 0.415 109 N N 0.209 118.981 118.700 0.120 0.000 2.061 109 N HA -0.152 4.588 4.740 -0.000 0.000 0.193 109 N C 1.373 176.786 175.510 -0.163 0.000 1.030 109 N CA 2.254 55.282 53.050 -0.037 0.000 0.856 109 N CB -0.086 38.390 38.487 -0.019 0.000 1.023 109 N HN 0.352 nan 8.380 nan 0.000 0.424 110 T N 1.410 115.999 114.554 0.058 0.000 2.668 110 T HA -0.063 4.287 4.350 -0.000 0.000 0.262 110 T C 1.626 176.383 174.700 0.097 0.000 1.045 110 T CA 1.057 63.249 62.100 0.154 0.000 1.152 110 T CB -0.506 68.524 68.868 0.271 0.000 0.864 110 T HN 0.256 nan 8.240 nan 0.000 0.419 111 N N 1.290 120.059 118.700 0.116 0.000 2.096 111 N HA -0.160 4.580 4.740 -0.000 0.000 0.195 111 N C 1.838 177.406 175.510 0.096 0.000 1.017 111 N CA 1.531 54.648 53.050 0.112 0.000 0.870 111 N CB -0.292 38.269 38.487 0.123 0.000 1.024 111 N HN 0.625 nan 8.380 nan 0.000 0.434 112 E N -0.189 120.059 120.200 0.080 0.000 2.033 112 E HA -0.009 4.341 4.350 -0.000 0.000 0.189 112 E C 2.093 178.748 176.600 0.091 0.000 0.979 112 E CA 0.671 57.120 56.400 0.081 0.000 0.802 112 E CB -0.117 29.633 29.700 0.083 0.000 0.763 112 E HN -0.001 nan 8.360 nan 0.000 0.449 113 V N 1.403 121.345 119.914 0.046 0.000 2.324 113 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 113 V C 2.193 178.349 176.094 0.103 0.000 1.060 113 V CA 1.585 63.924 62.300 0.065 0.000 1.042 113 V CB -0.434 31.340 31.823 -0.082 0.000 0.650 113 V HN 0.190 nan 8.190 nan 0.000 0.450 114 L N 0.041 121.321 121.223 0.095 0.000 2.156 114 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 114 L C 2.569 179.506 176.870 0.111 0.000 1.095 114 L CA 1.874 56.773 54.840 0.098 0.000 0.770 114 L CB -1.135 40.982 42.059 0.097 0.000 0.914 114 L HN 0.257 nan 8.230 nan 0.000 0.439 115 A N -0.070 122.819 122.820 0.114 0.000 1.883 115 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 115 A C 2.198 179.863 177.584 0.135 0.000 1.186 115 A CA 1.960 54.066 52.037 0.115 0.000 0.624 115 A CB -0.599 18.464 19.000 0.105 0.000 0.822 115 A HN 0.484 nan 8.150 nan 0.000 0.444 116 N N 0.067 118.867 118.700 0.166 0.000 2.106 116 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 116 N C 1.759 177.425 175.510 0.259 0.000 1.029 116 N CA 1.630 54.801 53.050 0.201 0.000 0.848 116 N CB -0.430 38.189 38.487 0.219 0.000 1.007 116 N HN 0.553 nan 8.380 nan 0.000 0.423 117 I N 1.083 121.828 120.570 0.292 0.000 2.264 117 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 117 I C 2.427 178.632 176.117 0.147 0.000 1.111 117 I CA 1.038 62.472 61.300 0.224 0.000 1.382 117 I CB -0.732 37.323 38.000 0.091 0.000 1.060 117 I HN 0.120 nan 8.210 nan 0.000 0.418 118 G N 2.327 111.205 108.800 0.129 0.000 2.736 118 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.214 118 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.214 118 G C 1.540 176.512 174.900 0.120 0.000 1.327 118 G CA 1.266 46.429 45.100 0.104 0.000 0.818 118 G HN 0.434 nan 8.290 nan 0.000 0.611 119 L N -0.472 120.848 121.223 0.162 0.000 2.129 119 L HA 0.012 4.352 4.340 -0.000 0.000 0.212 119 L C 2.466 179.453 176.870 0.195 0.000 1.087 119 L CA 2.576 57.566 54.840 0.250 0.000 0.757 119 L CB -0.880 41.380 42.059 0.335 0.000 0.896 119 L HN 0.401 nan 8.230 nan 0.000 0.434 120 E N 0.659 120.947 120.200 0.147 0.000 2.051 120 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 120 E C 2.262 178.882 176.600 0.033 0.000 0.991 120 E CA 1.431 57.884 56.400 0.089 0.000 0.799 120 E CB -0.149 29.618 29.700 0.111 0.000 0.748 120 E HN 0.614 nan 8.360 nan 0.000 0.449 121 L N 0.042 121.293 121.223 0.046 0.000 2.046 121 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 121 L C 2.674 179.520 176.870 -0.040 0.000 1.077 121 L CA 1.056 55.903 54.840 0.010 0.000 0.747 121 L CB -0.367 41.706 42.059 0.025 0.000 0.896 121 L HN 0.299 nan 8.230 nan 0.000 0.432 122 M N -0.705 118.872 119.600 -0.038 0.000 2.426 122 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 122 M C 1.404 177.495 176.300 -0.348 0.000 1.068 122 M CA 1.484 56.710 55.300 -0.123 0.000 1.066 122 M CB -0.343 32.261 32.600 0.007 0.000 1.399 122 M HN 0.556 nan 8.290 nan 0.000 0.449 123 G N -0.928 107.692 108.800 -0.299 0.000 2.168 123 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.197 123 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.197 123 G C -0.120 174.558 174.900 -0.370 0.000 0.997 123 G CA -0.554 44.349 45.100 -0.328 0.000 0.658 123 G HN 0.481 nan 8.290 nan 0.000 0.513 124 H N 0.269 119.341 119.070 0.003 0.000 2.488 124 H HA 0.577 5.133 4.556 -0.000 0.000 0.347 124 H C 0.578 175.949 175.328 0.072 0.000 1.174 124 H CA -0.221 55.898 56.048 0.118 0.000 1.307 124 H CB 0.899 30.790 29.762 0.215 0.000 1.517 124 H HN 0.272 nan 8.280 nan 0.000 0.554 125 Q N 0.898 120.749 119.800 0.084 0.000 2.373 125 Q HA 0.122 4.462 4.340 -0.000 0.000 0.255 125 Q C 0.054 176.051 176.000 -0.005 0.000 0.980 125 Q CA 0.093 55.811 55.803 -0.141 0.000 0.882 125 Q CB 0.875 29.314 28.738 -0.499 0.000 1.249 125 Q HN 0.367 nan 8.270 nan 0.000 0.438 126 K N 0.744 121.092 120.400 -0.087 0.000 2.350 126 K HA 0.456 4.776 4.320 -0.000 0.000 0.279 126 K C -0.053 176.494 176.600 -0.088 0.000 1.027 126 K CA 0.844 57.060 56.287 -0.117 0.000 0.969 126 K CB 0.204 32.532 32.500 -0.286 0.000 0.954 126 K HN 0.751 nan 8.250 nan 0.000 0.474 127 G N 1.961 110.736 108.800 -0.042 0.000 2.353 127 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.615 127 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.615 127 G C -0.157 174.776 174.900 0.055 0.000 1.280 127 G CA -0.427 44.660 45.100 -0.022 0.000 1.000 127 G HN 0.678 nan 8.290 nan 0.000 0.516 128 E N -0.902 119.324 120.200 0.043 0.000 2.517 128 E HA -0.114 4.236 4.350 -0.000 0.000 0.207 128 E C 0.034 176.681 176.600 0.079 0.000 1.144 128 E CA 0.136 56.559 56.400 0.039 0.000 0.920 128 E CB -0.219 29.486 29.700 0.009 0.000 0.867 128 E HN 0.361 nan 8.360 nan 0.000 0.580 129 Y N 1.409 121.695 120.300 -0.022 0.000 2.604 129 Y HA 0.038 4.588 4.550 -0.000 0.000 0.341 129 Y C -0.192 175.685 175.900 -0.038 0.000 1.249 129 Y CA -0.033 58.071 58.100 0.007 0.000 1.926 129 Y CB -0.311 38.260 38.460 0.185 0.000 1.941 129 Y HN -0.053 nan 8.280 nan 0.000 0.426 130 Q N 1.906 121.573 119.800 -0.221 0.000 2.534 130 Q HA 0.121 4.461 4.340 -0.000 0.000 0.223 130 Q C -0.777 174.982 176.000 -0.402 0.000 1.239 130 Q CA 0.331 56.014 55.803 -0.200 0.000 0.936 130 Q CB -0.230 28.444 28.738 -0.107 0.000 1.457 130 Q HN 0.565 nan 8.270 nan 0.000 0.547 131 Y N 1.374 121.545 120.300 -0.214 0.000 2.681 131 Y HA 0.206 4.756 4.550 -0.000 0.000 0.267 131 Y C 0.592 176.346 175.900 -0.244 0.000 1.166 131 Y CA -0.135 57.796 58.100 -0.281 0.000 1.209 131 Y CB 0.873 39.048 38.460 -0.476 0.000 1.161 131 Y HN 0.458 nan 8.280 nan 0.000 0.534 132 L N -0.852 120.312 121.223 -0.099 0.000 3.481 132 L HA 0.242 4.581 4.340 -0.000 0.000 0.338 132 L C -0.051 176.846 176.870 0.044 0.000 1.039 132 L CA 0.275 55.011 54.840 -0.175 0.000 1.313 132 L CB 0.041 42.099 42.059 -0.001 0.000 2.046 132 L HN 0.212 nan 8.230 nan 0.000 0.609 133 N N 1.163 119.952 118.700 0.147 0.000 3.326 133 N HA -0.156 4.584 4.740 -0.000 0.000 0.297 133 N C -1.915 173.708 175.510 0.189 0.000 1.752 133 N CA 0.695 53.868 53.050 0.205 0.000 2.285 133 N CB 0.709 39.353 38.487 0.262 0.000 0.764 133 N HN 0.195 nan 8.380 nan 0.000 0.692 134 P HA -0.218 nan 4.420 nan 0.000 0.213 134 P C 1.064 178.421 177.300 0.096 0.000 1.170 134 P CA 1.699 64.861 63.100 0.104 0.000 0.898 134 P CB 0.048 31.799 31.700 0.085 0.000 0.787 135 N N 0.500 119.240 118.700 0.067 0.000 2.025 135 N HA -0.154 4.586 4.740 -0.000 0.000 0.194 135 N C 1.499 176.998 175.510 -0.019 0.000 1.069 135 N CA 2.036 55.108 53.050 0.037 0.000 0.855 135 N CB -1.065 37.439 38.487 0.029 0.000 1.054 135 N HN -0.124 nan 8.380 nan 0.000 0.427 136 D N -1.424 118.920 120.400 -0.094 0.000 2.254 136 D HA -0.188 4.452 4.640 -0.000 0.000 0.201 136 D C 1.151 177.181 176.300 -0.451 0.000 0.998 136 D CA 1.586 55.409 54.000 -0.295 0.000 0.885 136 D CB -0.237 40.301 40.800 -0.436 0.000 0.915 136 D HN 0.643 nan 8.370 nan 0.000 0.460 137 H N -1.435 117.637 119.070 0.004 0.000 2.247 137 H HA 0.161 4.717 4.556 -0.000 0.000 0.267 137 H C 2.252 177.593 175.328 0.022 0.000 0.952 137 H CA 0.124 56.177 56.048 0.009 0.000 1.250 137 H CB -0.147 29.625 29.762 0.018 0.000 1.441 137 H HN -0.154 nan 8.280 nan 0.000 0.553 138 V N 1.122 121.144 119.914 0.180 0.000 2.332 138 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 138 V C 1.032 177.186 176.094 0.101 0.000 1.055 138 V CA 2.066 64.443 62.300 0.128 0.000 1.038 138 V CB -0.523 31.372 31.823 0.121 0.000 0.651 138 V HN 0.376 nan 8.190 nan 0.000 0.450 139 N N 0.337 119.085 118.700 0.081 0.000 2.575 139 N HA 0.079 4.819 4.740 -0.000 0.000 0.275 139 N C 0.102 175.622 175.510 0.017 0.000 1.202 139 N CA -0.089 53.002 53.050 0.067 0.000 0.945 139 N CB -0.008 38.523 38.487 0.073 0.000 1.247 139 N HN 0.116 nan 8.380 nan 0.000 0.510 140 K N 0.553 120.946 120.400 -0.012 0.000 2.276 140 K HA 0.153 4.473 4.320 -0.000 0.000 0.283 140 K C 0.087 176.559 176.600 -0.214 0.000 1.044 140 K CA -0.030 56.194 56.287 -0.105 0.000 0.944 140 K CB 0.488 32.920 32.500 -0.112 0.000 1.012 140 K HN 0.399 nan 8.250 nan 0.000 0.472 141 C N 2.473 121.639 119.300 -0.223 0.000 4.350 141 C HA -0.179 4.281 4.460 -0.000 0.000 0.302 141 C C 0.290 175.249 174.990 -0.053 0.000 1.390 141 C CA 0.566 59.423 59.018 -0.268 0.000 2.016 141 C CB -2.319 24.950 27.740 -0.785 0.000 1.271 141 C HN 0.739 nan 8.230 nan 0.000 0.760 142 Q N -0.969 118.841 119.800 0.018 0.000 2.544 142 Q HA 0.834 5.174 4.340 -0.000 0.000 0.291 142 Q C -0.393 175.657 176.000 0.083 0.000 1.068 142 Q CA -0.385 55.479 55.803 0.102 0.000 0.785 142 Q CB 2.458 31.268 28.738 0.121 0.000 1.481 142 Q HN 0.396 nan 8.270 nan 0.000 0.430 143 S N -1.678 114.086 115.700 0.106 0.000 2.595 143 S HA 0.218 4.688 4.470 -0.000 0.000 0.270 143 S C 0.217 174.891 174.600 0.123 0.000 1.145 143 S CA -0.318 57.940 58.200 0.096 0.000 0.825 143 S CB 1.313 64.559 63.200 0.076 0.000 1.107 143 S HN 0.658 nan 8.310 nan 0.000 0.461 144 T N 3.112 117.734 114.554 0.114 0.000 2.624 144 T HA -0.168 4.181 4.350 -0.000 0.000 0.268 144 T C 1.626 176.418 174.700 0.153 0.000 1.041 144 T CA 2.232 64.415 62.100 0.139 0.000 1.159 144 T CB -0.752 68.158 68.868 0.070 0.000 0.863 144 T HN 0.680 nan 8.240 nan 0.000 0.434 145 N N 2.002 120.765 118.700 0.104 0.000 2.144 145 N HA -0.157 4.583 4.740 -0.000 0.000 0.195 145 N C 1.560 177.155 175.510 0.142 0.000 1.006 145 N CA 1.875 54.987 53.050 0.102 0.000 0.880 145 N CB -0.464 38.066 38.487 0.072 0.000 1.018 145 N HN 0.764 nan 8.380 nan 0.000 0.443 146 D N -1.308 119.182 120.400 0.150 0.000 2.455 146 D HA 0.194 4.834 4.640 -0.000 0.000 0.228 146 D C 1.557 177.965 176.300 0.179 0.000 1.070 146 D CA 0.390 54.484 54.000 0.156 0.000 0.881 146 D CB -0.111 40.769 40.800 0.132 0.000 1.087 146 D HN 0.151 nan 8.370 nan 0.000 0.498 147 A N 0.907 123.842 122.820 0.191 0.000 1.840 147 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 147 A C 2.166 179.884 177.584 0.224 0.000 1.198 147 A CA 1.048 53.196 52.037 0.185 0.000 0.608 147 A CB -1.294 17.812 19.000 0.176 0.000 0.839 147 A HN 0.256 nan 8.150 nan 0.000 0.443 148 Y N 1.373 121.772 120.300 0.164 0.000 2.128 148 Y HA -0.131 4.419 4.550 -0.000 0.000 0.284 148 Y C -0.642 175.435 175.900 0.295 0.000 1.154 148 Y CA 2.468 60.702 58.100 0.222 0.000 1.149 148 Y CB -1.222 37.360 38.460 0.203 0.000 0.976 148 Y HN 0.253 nan 8.280 nan 0.000 0.505 149 P HA -0.139 nan 4.420 nan 0.000 0.210 149 P C 1.751 179.282 177.300 0.385 0.000 1.191 149 P CA 2.954 66.361 63.100 0.512 0.000 0.917 149 P CB -0.225 31.712 31.700 0.395 0.000 0.778 150 T N -0.658 114.052 114.554 0.261 0.000 2.649 150 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 150 T C 1.958 176.736 174.700 0.130 0.000 1.036 150 T CA 2.130 64.332 62.100 0.169 0.000 1.157 150 T CB -1.501 67.440 68.868 0.123 0.000 0.861 150 T HN 0.244 nan 8.240 nan 0.000 0.445 151 G N 0.647 109.516 108.800 0.116 0.000 2.433 151 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 151 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 151 G C 1.348 176.292 174.900 0.073 0.000 1.186 151 G CA 0.780 45.902 45.100 0.035 0.000 0.779 151 G HN 0.480 nan 8.290 nan 0.000 0.543 152 F N 2.238 122.204 119.950 0.026 0.000 2.115 152 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 152 F C 2.814 178.660 175.800 0.077 0.000 1.092 152 F CA 1.995 60.095 58.000 0.166 0.000 1.245 152 F CB -0.233 38.820 39.000 0.088 0.000 0.995 152 F HN 0.040 nan 8.300 nan 0.000 0.481 153 R N 0.079 120.453 120.500 -0.210 0.000 2.073 153 R HA -0.170 4.169 4.340 -0.000 0.000 0.234 153 R C 2.197 178.388 176.300 -0.181 0.000 1.134 153 R CA 1.699 57.619 56.100 -0.300 0.000 0.952 153 R CB -0.756 29.533 30.300 -0.018 0.000 0.850 153 R HN 0.296 nan 8.270 nan 0.000 0.433 154 I N 1.408 121.947 120.570 -0.051 0.000 2.087 154 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 154 I C 2.566 178.707 176.117 0.039 0.000 1.054 154 I CA 1.710 63.022 61.300 0.021 0.000 1.311 154 I CB -1.533 36.509 38.000 0.070 0.000 1.024 154 I HN 0.184 nan 8.210 nan 0.000 0.402 155 A N -0.158 122.688 122.820 0.044 0.000 2.070 155 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 155 A C 2.444 180.112 177.584 0.141 0.000 1.159 155 A CA 1.567 53.682 52.037 0.130 0.000 0.656 155 A CB -0.612 18.550 19.000 0.271 0.000 0.800 155 A HN 0.317 nan 8.150 nan 0.000 0.453 156 V N -2.360 117.501 119.914 -0.088 0.000 3.125 156 V HA -0.082 4.038 4.120 -0.000 0.000 0.249 156 V C 2.058 178.027 176.094 -0.208 0.000 1.113 156 V CA 1.078 63.241 62.300 -0.228 0.000 1.106 156 V CB -0.768 30.635 31.823 -0.699 0.000 0.768 156 V HN 0.685 nan 8.190 nan 0.000 0.468 157 Y N 1.818 121.923 120.300 -0.324 0.000 2.200 157 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 157 Y C 2.696 178.323 175.900 -0.454 0.000 1.137 157 Y CA 1.965 59.810 58.100 -0.424 0.000 1.163 157 Y CB -0.058 38.046 38.460 -0.593 0.000 0.988 157 Y HN 0.260 nan 8.280 nan 0.000 0.518 158 S N -0.783 114.813 115.700 -0.174 0.000 2.383 158 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 158 S C 2.140 176.718 174.600 -0.037 0.000 1.026 158 S CA 1.240 59.422 58.200 -0.030 0.000 0.981 158 S CB -0.508 62.827 63.200 0.224 0.000 0.818 158 S HN 0.413 nan 8.310 nan 0.000 0.472 159 S N 2.158 117.837 115.700 -0.034 0.000 2.348 159 S HA 0.044 4.514 4.470 -0.000 0.000 0.221 159 S C 1.831 176.384 174.600 -0.078 0.000 1.033 159 S CA 1.036 59.227 58.200 -0.016 0.000 1.010 159 S CB -0.601 62.641 63.200 0.070 0.000 0.891 159 S HN 0.394 nan 8.310 nan 0.000 0.442 160 L N 0.958 122.085 121.223 -0.159 0.000 2.189 160 L HA -0.167 4.173 4.340 -0.000 0.000 0.214 160 L C 2.126 178.885 176.870 -0.185 0.000 1.097 160 L CA 0.946 55.671 54.840 -0.192 0.000 0.764 160 L CB -0.744 41.149 42.059 -0.277 0.000 0.900 160 L HN 0.309 nan 8.230 nan 0.000 0.436 161 I N -0.024 120.426 120.570 -0.200 0.000 2.202 161 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 161 I C 2.425 178.509 176.117 -0.054 0.000 1.091 161 I CA 1.435 62.653 61.300 -0.136 0.000 1.368 161 I CB -0.166 37.785 38.000 -0.082 0.000 1.058 161 I HN 0.182 nan 8.210 nan 0.000 0.410 162 K N 0.085 120.469 120.400 -0.026 0.000 2.360 162 K HA -0.168 4.152 4.320 -0.000 0.000 0.201 162 K C 1.861 178.467 176.600 0.010 0.000 1.046 162 K CA 0.895 57.192 56.287 0.017 0.000 0.945 162 K CB -0.057 32.460 32.500 0.029 0.000 0.750 162 K HN 0.203 nan 8.250 nan 0.000 0.464 163 L N 0.600 121.799 121.223 -0.040 0.000 2.102 163 L HA -0.098 4.242 4.340 -0.000 0.000 0.202 163 L C 2.076 178.894 176.870 -0.086 0.000 1.076 163 L CA 1.046 55.847 54.840 -0.066 0.000 0.761 163 L CB -0.319 41.692 42.059 -0.081 0.000 0.921 163 L HN 0.015 nan 8.230 nan 0.000 0.444 164 V N -2.836 117.029 119.914 -0.081 0.000 2.688 164 V HA -0.219 3.901 4.120 -0.000 0.000 0.256 164 V C 1.880 177.939 176.094 -0.058 0.000 1.084 164 V CA 2.078 64.335 62.300 -0.071 0.000 1.103 164 V CB -1.047 30.735 31.823 -0.069 0.000 0.688 164 V HN 0.409 nan 8.190 nan 0.000 0.480 165 D N 1.025 121.401 120.400 -0.041 0.000 2.162 165 D HA 0.090 4.730 4.640 -0.000 0.000 0.203 165 D C 2.297 178.546 176.300 -0.086 0.000 0.967 165 D CA 1.668 55.663 54.000 -0.009 0.000 0.840 165 D CB -0.156 40.681 40.800 0.061 0.000 0.972 165 D HN 0.593 nan 8.370 nan 0.000 0.482 166 A N 1.055 123.743 122.820 -0.221 0.000 1.832 166 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 166 A C 2.273 179.609 177.584 -0.412 0.000 1.200 166 A CA 0.925 52.564 52.037 -0.663 0.000 0.610 166 A CB -0.917 17.715 19.000 -0.612 0.000 0.842 166 A HN 0.186 nan 8.150 nan 0.000 0.444 167 I N 0.176 120.610 120.570 -0.228 0.000 2.502 167 I HA -0.302 3.868 4.170 -0.000 0.000 0.258 167 I C 2.004 178.085 176.117 -0.061 0.000 1.172 167 I CA 1.620 62.850 61.300 -0.116 0.000 1.430 167 I CB -0.613 37.347 38.000 -0.067 0.000 1.086 167 I HN 0.454 nan 8.210 nan 0.000 0.440 168 N N -0.114 118.543 118.700 -0.071 0.000 2.387 168 N HA -0.130 4.610 4.740 -0.000 0.000 0.176 168 N C 1.846 177.343 175.510 -0.022 0.000 1.022 168 N CA 0.144 53.181 53.050 -0.022 0.000 0.883 168 N CB 0.061 38.541 38.487 -0.012 0.000 1.019 168 N HN 0.169 nan 8.380 nan 0.000 0.435 169 Q N 1.014 120.776 119.800 -0.062 0.000 2.226 169 Q HA -0.066 4.274 4.340 -0.000 0.000 0.204 169 Q C 1.826 177.788 176.000 -0.062 0.000 0.975 169 Q CA 0.937 56.723 55.803 -0.029 0.000 0.866 169 Q CB -0.006 28.741 28.738 0.016 0.000 0.915 169 Q HN 0.341 nan 8.270 nan 0.000 0.440 170 L N -0.367 120.788 121.223 -0.113 0.000 2.068 170 L HA -0.041 4.299 4.340 -0.000 0.000 0.204 170 L C 2.056 178.926 176.870 -0.000 0.000 1.076 170 L CA 1.471 56.233 54.840 -0.130 0.000 0.753 170 L CB -0.232 41.750 42.059 -0.129 0.000 0.910 170 L HN 0.028 nan 8.230 nan 0.000 0.439 171 R N -0.168 120.406 120.500 0.124 0.000 2.117 171 R HA -0.193 4.147 4.340 -0.000 0.000 0.243 171 R C 2.119 178.529 176.300 0.183 0.000 1.143 171 R CA 1.967 58.211 56.100 0.240 0.000 0.968 171 R CB -0.373 30.008 30.300 0.135 0.000 0.863 171 R HN 0.580 nan 8.270 nan 0.000 0.444 172 E N -0.842 119.406 120.200 0.079 0.000 2.072 172 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 172 E C 2.082 178.702 176.600 0.032 0.000 0.985 172 E CA 1.114 57.543 56.400 0.050 0.000 0.801 172 E CB -0.162 29.551 29.700 0.023 0.000 0.750 172 E HN 0.485 nan 8.360 nan 0.000 0.452 173 G N 0.839 109.628 108.800 -0.020 0.000 2.402 173 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 173 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 173 G C 1.221 176.114 174.900 -0.013 0.000 1.162 173 G CA 0.327 45.381 45.100 -0.077 0.000 0.777 173 G HN 0.065 nan 8.290 nan 0.000 0.539 174 F N 0.966 120.948 119.950 0.052 0.000 2.011 174 F HA -0.063 4.464 4.527 -0.000 0.000 0.296 174 F C 2.590 178.460 175.800 0.117 0.000 1.144 174 F CA 1.720 59.808 58.000 0.148 0.000 1.185 174 F CB -0.822 38.285 39.000 0.179 0.000 0.961 174 F HN 0.252 nan 8.300 nan 0.000 0.485 175 E N -0.155 120.226 120.200 0.303 0.000 2.401 175 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 175 E C 2.306 178.940 176.600 0.057 0.000 1.023 175 E CA 0.614 57.109 56.400 0.158 0.000 0.859 175 E CB -0.071 29.697 29.700 0.113 0.000 0.780 175 E HN 0.258 nan 8.360 nan 0.000 0.523 176 R N 0.226 120.740 120.500 0.023 0.000 2.092 176 R HA -0.078 4.261 4.340 -0.000 0.000 0.231 176 R C 1.747 177.944 176.300 -0.172 0.000 1.119 176 R CA 1.109 57.171 56.100 -0.062 0.000 0.970 176 R CB 0.178 30.434 30.300 -0.073 0.000 0.864 176 R HN -0.072 nan 8.270 nan 0.000 0.440 177 K N 0.088 120.350 120.400 -0.231 0.000 2.296 177 K HA 0.055 4.375 4.320 -0.000 0.000 0.200 177 K C 1.728 178.047 176.600 -0.468 0.000 1.048 177 K CA 0.947 56.858 56.287 -0.626 0.000 0.966 177 K CB 0.084 32.084 32.500 -0.832 0.000 0.754 177 K HN 0.250 nan 8.250 nan 0.000 0.466 178 A N 0.867 123.640 122.820 -0.078 0.000 1.841 178 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 178 A C 2.355 179.943 177.584 0.007 0.000 1.195 178 A CA 1.392 53.466 52.037 0.061 0.000 0.611 178 A CB -0.839 18.230 19.000 0.115 0.000 0.835 178 A HN 0.028 nan 8.150 nan 0.000 0.443 179 V N 0.308 120.209 119.914 -0.021 0.000 2.546 179 V HA -0.285 3.835 4.120 -0.000 0.000 0.254 179 V C 2.469 178.538 176.094 -0.040 0.000 1.076 179 V CA 2.539 64.828 62.300 -0.019 0.000 1.087 179 V CB -0.570 31.240 31.823 -0.023 0.000 0.674 179 V HN 0.789 nan 8.190 nan 0.000 0.470 180 E N -0.471 119.653 120.200 -0.127 0.000 2.030 180 E HA -0.111 4.239 4.350 -0.000 0.000 0.189 180 E C 1.600 178.217 176.600 0.028 0.000 0.974 180 E CA 0.705 57.020 56.400 -0.143 0.000 0.807 180 E CB -0.069 29.405 29.700 -0.377 0.000 0.771 180 E HN 0.502 nan 8.360 nan 0.000 0.451 181 F N 2.543 122.447 119.950 -0.078 0.000 2.772 181 F HA 0.042 4.569 4.527 -0.000 0.000 0.301 181 F C 1.800 177.597 175.800 -0.005 0.000 1.250 181 F CA 0.223 58.188 58.000 -0.058 0.000 1.441 181 F CB -1.015 37.926 39.000 -0.099 0.000 1.112 181 F HN 0.168 nan 8.300 nan 0.000 0.563 182 Q N 0.477 120.374 119.800 0.162 0.000 1.943 182 Q HA -0.268 4.072 4.340 -0.000 0.000 0.213 182 Q C 0.837 176.892 176.000 0.091 0.000 1.017 182 Q CA 2.293 58.159 55.803 0.105 0.000 0.874 182 Q CB -0.392 28.387 28.738 0.069 0.000 0.960 182 Q HN 0.270 nan 8.270 nan 0.000 0.417 183 D N -0.153 120.294 120.400 0.079 0.000 2.395 183 D HA 0.104 4.744 4.640 -0.000 0.000 0.250 183 D C -0.638 175.688 176.300 0.044 0.000 1.203 183 D CA 0.332 54.370 54.000 0.063 0.000 0.872 183 D CB -0.062 40.774 40.800 0.060 0.000 0.941 183 D HN 0.181 nan 8.370 nan 0.000 0.504 184 I N 1.746 122.340 120.570 0.040 0.000 2.310 184 I HA 0.151 4.320 4.170 -0.000 0.000 0.287 184 I C 0.300 176.392 176.117 -0.041 0.000 1.073 184 I CA -0.591 60.694 61.300 -0.025 0.000 1.216 184 I CB 0.482 38.432 38.000 -0.084 0.000 1.415 184 I HN -0.152 nan 8.210 nan 0.000 0.480 185 L N 7.215 128.394 121.223 -0.073 0.000 2.425 185 L HA 0.302 4.642 4.340 -0.000 0.000 0.225 185 L C 0.474 177.271 176.870 -0.122 0.000 1.222 185 L CA 0.433 55.213 54.840 -0.101 0.000 0.832 185 L CB 0.293 42.236 42.059 -0.193 0.000 1.238 185 L HN 0.674 nan 8.230 nan 0.000 0.533 186 K N -0.899 119.437 120.400 -0.106 0.000 4.085 186 K HA 0.470 4.790 4.320 -0.000 0.000 0.515 186 K C -1.562 175.034 176.600 -0.006 0.000 0.970 186 K CA -0.946 55.311 56.287 -0.050 0.000 0.835 186 K CB 0.417 32.912 32.500 -0.008 0.000 1.590 186 K HN 0.245 nan 8.250 nan 0.000 0.659 187 M N 1.441 121.071 119.600 0.050 0.000 2.106 187 M HA 0.413 4.893 4.480 -0.000 0.000 0.288 187 M C -0.806 175.502 176.300 0.013 0.000 0.941 187 M CA 0.046 55.363 55.300 0.028 0.000 0.934 187 M CB 2.004 34.620 32.600 0.027 0.000 1.551 187 M HN 0.712 nan 8.290 nan 0.000 0.437 188 G N 4.830 113.628 108.800 -0.004 0.000 2.354 188 G HA2 0.395 4.355 3.960 -0.000 0.000 0.266 188 G HA3 0.395 4.355 3.960 -0.000 0.000 0.266 188 G C -0.491 174.396 174.900 -0.022 0.000 1.242 188 G CA -0.511 44.577 45.100 -0.019 0.000 0.923 188 G HN 0.706 nan 8.290 nan 0.000 0.476 189 R N 1.428 121.913 120.500 -0.026 0.000 2.349 189 R HA 0.513 4.853 4.340 -0.000 0.000 0.299 189 R C -0.215 176.068 176.300 -0.027 0.000 1.027 189 R CA -0.414 55.669 56.100 -0.029 0.000 0.958 189 R CB 1.217 31.498 30.300 -0.032 0.000 1.047 189 R HN 0.575 nan 8.270 nan 0.000 0.468 190 T N 0.006 114.545 114.554 -0.024 0.000 2.864 190 T HA 0.217 4.567 4.350 -0.000 0.000 0.299 190 T C -0.075 174.614 174.700 -0.019 0.000 1.011 190 T CA -0.990 61.097 62.100 -0.022 0.000 0.975 190 T CB 1.386 70.243 68.868 -0.020 0.000 0.962 190 T HN 0.718 nan 8.240 nan 0.000 0.448 191 Q N 2.022 121.812 119.800 -0.017 0.000 2.504 191 Q HA -0.159 4.181 4.340 -0.000 0.000 0.274 191 Q C 0.567 176.556 176.000 -0.017 0.000 1.103 191 Q CA 0.511 56.306 55.803 -0.014 0.000 0.962 191 Q CB -1.744 26.986 28.738 -0.013 0.000 1.322 191 Q HN 0.956 nan 8.270 nan 0.000 0.500 192 L N -2.786 118.426 121.223 -0.019 0.000 4.988 192 L HA -0.316 4.024 4.340 -0.000 0.000 0.439 192 L C 0.363 177.212 176.870 -0.036 0.000 1.080 192 L CA 1.341 56.166 54.840 -0.025 0.000 1.018 192 L CB -1.168 40.879 42.059 -0.020 0.000 1.945 192 L HN 0.368 nan 8.230 nan 0.000 0.782 193 Q N 0.715 120.495 119.800 -0.033 0.000 2.230 193 Q HA 0.276 4.616 4.340 -0.000 0.000 0.248 193 Q C -0.038 175.936 176.000 -0.043 0.000 0.915 193 Q CA -0.283 55.497 55.803 -0.038 0.000 0.900 193 Q CB 0.881 29.603 28.738 -0.027 0.000 1.229 193 Q HN 0.015 nan 8.270 nan 0.000 0.439 194 D N 1.432 121.799 120.400 -0.055 0.000 2.349 194 D HA 0.145 4.785 4.640 -0.000 0.000 0.266 194 D C 0.315 176.598 176.300 -0.027 0.000 1.293 194 D CA 0.208 54.176 54.000 -0.054 0.000 0.926 194 D CB 0.914 41.670 40.800 -0.073 0.000 1.090 194 D HN 0.544 nan 8.370 nan 0.000 0.502 195 A N 3.145 125.953 122.820 -0.020 0.000 3.272 195 A HA 0.377 4.697 4.320 -0.000 0.000 0.201 195 A C 0.539 178.125 177.584 0.004 0.000 2.039 195 A CA 0.296 52.328 52.037 -0.008 0.000 0.955 195 A CB -0.197 18.797 19.000 -0.011 0.000 1.292 195 A HN 0.402 nan 8.150 nan 0.000 0.453 196 V N -3.638 116.279 119.914 0.006 0.000 2.864 196 V HA 0.634 4.754 4.120 -0.000 0.000 0.314 196 V C -3.104 173.001 176.094 0.018 0.000 1.073 196 V CA -2.705 59.606 62.300 0.019 0.000 0.956 196 V CB 1.088 32.923 31.823 0.019 0.000 1.023 196 V HN 0.369 nan 8.190 nan 0.000 0.435 197 P HA 0.391 nan 4.420 nan 0.000 0.270 197 P C -0.278 177.034 177.300 0.019 0.000 1.227 197 P CA -0.094 63.023 63.100 0.029 0.000 0.788 197 P CB 0.301 32.043 31.700 0.070 0.000 0.926 198 M N -2.679 116.926 119.600 0.009 0.000 3.506 198 M HA 0.395 4.875 4.480 -0.000 0.000 0.338 198 M C -1.700 174.604 176.300 0.006 0.000 1.270 198 M CA -0.852 54.453 55.300 0.009 0.000 0.907 198 M CB 1.389 33.987 32.600 -0.003 0.000 2.012 198 M HN 0.227 nan 8.290 nan 0.000 0.541 199 T N -0.190 114.376 114.554 0.020 0.000 2.792 199 T HA 0.494 4.844 4.350 -0.000 0.000 0.280 199 T C 0.413 175.153 174.700 0.066 0.000 0.990 199 T CA -0.808 61.312 62.100 0.034 0.000 0.960 199 T CB 1.780 70.680 68.868 0.054 0.000 0.939 199 T HN 0.776 nan 8.240 nan 0.000 0.439 200 L N 3.780 125.045 121.223 0.070 0.000 2.351 200 L HA 0.107 4.447 4.340 -0.000 0.000 0.220 200 L C 2.193 179.284 176.870 0.367 0.000 1.127 200 L CA 2.334 57.273 54.840 0.165 0.000 0.786 200 L CB -0.940 41.151 42.059 0.053 0.000 0.914 200 L HN 0.981 nan 8.230 nan 0.000 0.443 201 G N -1.200 107.770 108.800 0.284 0.000 2.453 201 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.215 201 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.215 201 G C 1.365 176.416 174.900 0.252 0.000 1.201 201 G CA 0.770 46.056 45.100 0.310 0.000 0.784 201 G HN 0.564 nan 8.290 nan 0.000 0.545 202 Q N -0.049 119.832 119.800 0.135 0.000 2.181 202 Q HA -0.110 4.230 4.340 -0.000 0.000 0.205 202 Q C 2.407 178.404 176.000 -0.005 0.000 0.980 202 Q CA 1.081 56.916 55.803 0.053 0.000 0.862 202 Q CB -0.174 28.570 28.738 0.009 0.000 0.905 202 Q HN 0.512 nan 8.270 nan 0.000 0.429 203 E N 0.345 120.553 120.200 0.014 0.000 2.033 203 E HA -0.193 4.156 4.350 -0.000 0.000 0.199 203 E C 1.748 178.090 176.600 -0.430 0.000 1.011 203 E CA 1.323 57.590 56.400 -0.222 0.000 0.815 203 E CB -0.127 29.513 29.700 -0.099 0.000 0.755 203 E HN 0.334 nan 8.360 nan 0.000 0.451 204 F N 0.387 120.354 119.950 0.028 0.000 2.234 204 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 204 F C 2.592 178.441 175.800 0.082 0.000 1.087 204 F CA 0.994 59.185 58.000 0.318 0.000 1.340 204 F CB -0.330 38.952 39.000 0.470 0.000 1.031 204 F HN -0.035 nan 8.300 nan 0.000 0.500 205 R N 1.051 121.645 120.500 0.157 0.000 2.115 205 R HA -0.017 4.322 4.340 -0.000 0.000 0.230 205 R C 2.098 178.344 176.300 -0.090 0.000 1.111 205 R CA 1.329 57.460 56.100 0.053 0.000 0.976 205 R CB -0.830 29.502 30.300 0.052 0.000 0.870 205 R HN 0.160 nan 8.270 nan 0.000 0.445 206 A N -0.052 122.630 122.820 -0.231 0.000 1.902 206 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 206 A C 1.897 179.278 177.584 -0.338 0.000 1.181 206 A CA 1.453 53.300 52.037 -0.316 0.000 0.623 206 A CB -0.797 17.928 19.000 -0.457 0.000 0.818 206 A HN 0.356 nan 8.150 nan 0.000 0.443 207 F N 0.962 120.692 119.950 -0.366 0.000 2.120 207 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 207 F C 2.848 178.304 175.800 -0.574 0.000 1.095 207 F CA 1.542 59.159 58.000 -0.638 0.000 1.249 207 F CB -0.931 37.290 39.000 -1.298 0.000 0.995 207 F HN 0.145 nan 8.300 nan 0.000 0.480 208 S N 0.131 115.678 115.700 -0.255 0.000 2.368 208 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 208 S C 2.147 176.720 174.600 -0.046 0.000 1.029 208 S CA 0.802 58.954 58.200 -0.081 0.000 0.988 208 S CB -0.331 62.899 63.200 0.050 0.000 0.838 208 S HN 0.156 nan 8.310 nan 0.000 0.462 209 I N 1.772 122.305 120.570 -0.063 0.000 2.315 209 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 209 I C 2.180 178.269 176.117 -0.047 0.000 1.125 209 I CA 1.121 62.392 61.300 -0.048 0.000 1.392 209 I CB -1.251 36.711 38.000 -0.065 0.000 1.065 209 I HN 0.300 nan 8.210 nan 0.000 0.424 210 L N -0.060 121.123 121.223 -0.066 0.000 1.988 210 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 210 L C 2.447 179.304 176.870 -0.023 0.000 1.071 210 L CA 1.291 56.103 54.840 -0.046 0.000 0.744 210 L CB -0.173 41.857 42.059 -0.048 0.000 0.893 210 L HN 0.072 nan 8.230 nan 0.000 0.433 211 L N 0.420 121.633 121.223 -0.016 0.000 2.083 211 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 211 L C 2.589 179.466 176.870 0.011 0.000 1.083 211 L CA 1.626 56.476 54.840 0.018 0.000 0.752 211 L CB -1.561 40.544 42.059 0.076 0.000 0.899 211 L HN 0.425 nan 8.230 nan 0.000 0.433 212 K N 0.073 120.478 120.400 0.008 0.000 2.097 212 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 212 K C 1.724 178.321 176.600 -0.005 0.000 1.049 212 K CA 1.123 57.413 56.287 0.005 0.000 0.933 212 K CB 0.206 32.709 32.500 0.006 0.000 0.717 212 K HN 0.270 nan 8.250 nan 0.000 0.442 213 E N 0.985 121.180 120.200 -0.009 0.000 2.106 213 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 213 E C 1.947 178.540 176.600 -0.012 0.000 0.984 213 E CA 0.795 57.189 56.400 -0.011 0.000 0.806 213 E CB -0.030 29.663 29.700 -0.013 0.000 0.750 213 E HN 0.357 nan 8.360 nan 0.000 0.458 214 E N 0.721 120.914 120.200 -0.011 0.000 2.038 214 E HA -0.136 4.213 4.350 -0.000 0.000 0.195 214 E C 2.404 178.990 176.600 -0.024 0.000 1.000 214 E CA 0.747 57.139 56.400 -0.015 0.000 0.803 214 E CB -0.590 29.103 29.700 -0.011 0.000 0.750 214 E HN 0.090 nan 8.360 nan 0.000 0.448 215 V N 1.902 121.802 119.914 -0.024 0.000 2.282 215 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 215 V C 2.362 178.435 176.094 -0.035 0.000 1.057 215 V CA 2.211 64.491 62.300 -0.034 0.000 1.032 215 V CB -0.501 31.308 31.823 -0.024 0.000 0.645 215 V HN 0.257 nan 8.190 nan 0.000 0.447 216 K N 0.103 120.490 120.400 -0.023 0.000 2.009 216 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 216 K C 2.225 178.811 176.600 -0.023 0.000 1.049 216 K CA 1.865 58.141 56.287 -0.019 0.000 0.929 216 K CB -0.510 31.983 32.500 -0.012 0.000 0.714 216 K HN 0.499 nan 8.250 nan 0.000 0.440 217 N N 1.432 120.120 118.700 -0.021 0.000 2.036 217 N HA -0.206 4.534 4.740 -0.000 0.000 0.195 217 N C 1.824 177.314 175.510 -0.034 0.000 1.037 217 N CA 1.624 54.662 53.050 -0.020 0.000 0.855 217 N CB -0.098 38.380 38.487 -0.015 0.000 1.033 217 N HN 0.144 nan 8.380 nan 0.000 0.423 218 I N 1.122 121.663 120.570 -0.048 0.000 2.208 218 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 218 I C 2.581 178.639 176.117 -0.099 0.000 1.097 218 I CA 0.988 62.241 61.300 -0.078 0.000 1.363 218 I CB -0.388 37.558 38.000 -0.090 0.000 1.051 218 I HN 0.252 nan 8.210 nan 0.000 0.413 219 Q N 0.828 120.581 119.800 -0.079 0.000 2.050 219 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 219 Q C 2.366 178.335 176.000 -0.052 0.000 0.980 219 Q CA 1.598 57.354 55.803 -0.079 0.000 0.840 219 Q CB -0.327 28.384 28.738 -0.045 0.000 0.898 219 Q HN 0.561 nan 8.270 nan 0.000 0.424 220 R N -0.130 120.353 120.500 -0.028 0.000 2.082 220 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 220 R C 2.448 178.744 176.300 -0.006 0.000 1.136 220 R CA 1.831 57.927 56.100 -0.007 0.000 0.935 220 R CB -0.823 29.475 30.300 -0.003 0.000 0.842 220 R HN 0.225 nan 8.270 nan 0.000 0.430 221 T N 1.246 115.789 114.554 -0.018 0.000 2.737 221 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 221 T C 1.958 176.645 174.700 -0.022 0.000 1.040 221 T CA 1.582 63.673 62.100 -0.014 0.000 1.142 221 T CB -0.322 68.532 68.868 -0.024 0.000 0.861 221 T HN 0.439 nan 8.240 nan 0.000 0.456 222 A N 1.697 124.470 122.820 -0.078 0.000 1.972 222 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 222 A C 2.284 179.911 177.584 0.072 0.000 1.169 222 A CA 1.788 53.745 52.037 -0.134 0.000 0.635 222 A CB -0.590 18.153 19.000 -0.427 0.000 0.810 222 A HN 0.667 nan 8.150 nan 0.000 0.446 223 E N 0.814 121.073 120.200 0.098 0.000 2.086 223 E HA -0.260 4.090 4.350 -0.000 0.000 0.200 223 E C 1.853 178.530 176.600 0.127 0.000 1.012 223 E CA 1.793 58.291 56.400 0.162 0.000 0.812 223 E CB -0.537 29.216 29.700 0.088 0.000 0.743 223 E HN 0.635 nan 8.360 nan 0.000 0.453 224 L N 0.577 121.853 121.223 0.088 0.000 2.089 224 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 224 L C 2.868 179.800 176.870 0.102 0.000 1.079 224 L CA 1.190 56.080 54.840 0.082 0.000 0.758 224 L CB -0.595 41.510 42.059 0.077 0.000 0.891 224 L HN 0.226 nan 8.230 nan 0.000 0.433 225 L N -0.921 120.377 121.223 0.125 0.000 2.187 225 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 225 L C 2.399 179.307 176.870 0.064 0.000 1.100 225 L CA 0.543 55.455 54.840 0.121 0.000 0.765 225 L CB -0.425 41.715 42.059 0.136 0.000 0.904 225 L HN 0.273 nan 8.230 nan 0.000 0.437 226 L N -0.127 121.111 121.223 0.025 0.000 2.275 226 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 226 L C 1.200 178.061 176.870 -0.015 0.000 1.119 226 L CA 1.106 55.902 54.840 -0.073 0.000 0.790 226 L CB -0.820 41.167 42.059 -0.121 0.000 0.919 226 L HN 0.164 nan 8.230 nan 0.000 0.443 227 E N 0.043 120.258 120.200 0.025 0.000 1.881 227 E HA 0.177 4.527 4.350 -0.000 0.000 0.264 227 E C -0.299 176.330 176.600 0.048 0.000 1.243 227 E CA -0.216 56.202 56.400 0.031 0.000 0.965 227 E CB 0.207 29.930 29.700 0.039 0.000 1.055 227 E HN 0.156 nan 8.360 nan 0.000 0.412 228 V N 1.689 121.624 119.914 0.035 0.000 2.973 228 V HA 0.441 4.561 4.120 -0.000 0.000 0.314 228 V C 0.414 176.538 176.094 0.051 0.000 1.066 228 V CA -0.838 61.494 62.300 0.054 0.000 1.021 228 V CB 1.878 33.724 31.823 0.038 0.000 1.076 228 V HN 0.677 nan 8.190 nan 0.000 0.462 229 N N 1.097 119.839 118.700 0.071 0.000 2.497 229 N HA 0.185 4.925 4.740 -0.000 0.000 0.284 229 N C -0.614 174.937 175.510 0.069 0.000 1.459 229 N CA -0.461 52.627 53.050 0.064 0.000 0.899 229 N CB 0.332 38.863 38.487 0.073 0.000 1.316 229 N HN 0.684 nan 8.380 nan 0.000 0.500 230 L N 1.439 122.692 121.223 0.051 0.000 2.499 230 L HA 0.389 4.729 4.340 -0.000 0.000 0.273 230 L C 1.198 178.098 176.870 0.050 0.000 1.195 230 L CA 1.412 56.284 54.840 0.054 0.000 0.882 230 L CB -0.057 42.007 42.059 0.009 0.000 1.133 230 L HN 0.623 nan 8.230 nan 0.000 0.483 231 G N 3.436 112.328 108.800 0.153 0.000 2.298 231 G HA2 0.028 3.988 3.960 -0.000 0.000 0.287 231 G HA3 0.028 3.988 3.960 -0.000 0.000 0.287 231 G C 0.106 175.102 174.900 0.160 0.000 1.075 231 G CA 0.411 45.666 45.100 0.257 0.000 0.960 231 G HN 1.174 nan 8.290 nan 0.000 0.502 232 A N -0.956 121.935 122.820 0.119 0.000 3.120 232 A HA 0.961 5.281 4.320 -0.000 0.000 0.213 232 A C 1.349 178.977 177.584 0.073 0.000 1.202 232 A CA 1.035 53.123 52.037 0.084 0.000 0.876 232 A CB -0.057 18.983 19.000 0.067 0.000 1.456 232 A HN 1.788 nan 8.150 nan 0.000 0.530 233 T N -1.656 112.931 114.554 0.055 0.000 4.006 233 T HA 0.072 4.421 4.350 -0.000 0.000 0.475 233 T C 1.040 175.765 174.700 0.041 0.000 0.970 233 T CA 3.316 65.441 62.100 0.043 0.000 1.169 233 T CB -0.379 68.510 68.868 0.034 0.000 1.151 233 T HN 2.192 nan 8.240 nan 0.000 0.460 234 A N -1.435 121.404 122.820 0.032 0.000 1.475 234 A HA 0.329 4.649 4.320 -0.000 0.000 0.201 234 A C 1.177 178.773 177.584 0.019 0.000 1.981 234 A CA 0.804 52.858 52.037 0.027 0.000 1.612 234 A CB -0.367 18.647 19.000 0.024 0.000 1.532 234 A HN 0.885 nan 8.150 nan 0.000 0.294 235 I N -3.522 117.058 120.570 0.016 0.000 3.493 235 I HA 0.638 4.808 4.170 -0.000 0.000 0.262 235 I C 1.499 177.621 176.117 0.009 0.000 1.085 235 I CA 0.812 62.119 61.300 0.010 0.000 1.692 235 I CB 0.042 38.047 38.000 0.008 0.000 1.712 235 I HN 0.282 nan 8.210 nan 0.000 0.412 236 G N -0.688 108.118 108.800 0.010 0.000 3.979 236 G HA2 0.580 4.540 3.960 -0.000 0.000 0.287 236 G HA3 0.580 4.540 3.960 -0.000 0.000 0.287 236 G C 0.123 175.030 174.900 0.011 0.000 1.011 236 G CA 0.765 45.870 45.100 0.009 0.000 0.818 236 G HN 0.391 nan 8.290 nan 0.000 0.470 237 T N -1.129 113.435 114.554 0.015 0.000 3.484 237 T HA 0.486 4.836 4.350 -0.000 0.000 0.123 237 T C 0.182 174.897 174.700 0.025 0.000 0.695 237 T CA 0.477 62.588 62.100 0.018 0.000 0.749 237 T CB 1.021 69.898 68.868 0.016 0.000 0.945 237 T HN 0.886 nan 8.240 nan 0.000 0.241 238 G N 1.145 109.961 108.800 0.027 0.000 2.717 238 G HA2 0.535 4.494 3.960 -0.000 0.000 0.300 238 G HA3 0.535 4.494 3.960 -0.000 0.000 0.300 238 G C -0.559 174.360 174.900 0.032 0.000 1.424 238 G CA -0.493 44.628 45.100 0.035 0.000 1.033 238 G HN 0.291 nan 8.290 nan 0.000 0.577 239 L N 1.449 122.693 121.223 0.034 0.000 2.448 239 L HA 0.331 4.671 4.340 -0.000 0.000 0.184 239 L C 1.483 178.369 176.870 0.026 0.000 1.310 239 L CA 0.945 55.801 54.840 0.026 0.000 2.940 239 L CB -0.225 41.849 42.059 0.024 0.000 2.857 239 L HN 0.719 nan 8.230 nan 0.000 1.053 240 N N -2.033 116.680 118.700 0.021 0.000 2.177 240 N HA -0.037 4.703 4.740 -0.000 0.000 0.218 240 N C 1.282 176.806 175.510 0.024 0.000 1.182 240 N CA 0.486 53.547 53.050 0.019 0.000 0.882 240 N CB 0.620 39.110 38.487 0.005 0.000 1.052 240 N HN 0.605 nan 8.380 nan 0.000 0.519 241 T N -1.009 113.569 114.554 0.040 0.000 2.867 241 T HA 0.048 4.398 4.350 -0.000 0.000 0.268 241 T C -1.913 172.881 174.700 0.157 0.000 1.057 241 T CA 0.097 62.242 62.100 0.075 0.000 1.136 241 T CB -0.980 67.966 68.868 0.130 0.000 0.874 241 T HN -0.026 nan 8.240 nan 0.000 0.466 242 P HA 0.276 nan 4.420 nan 0.000 0.268 242 P C -0.046 177.308 177.300 0.089 0.000 1.204 242 P CA 0.317 63.477 63.100 0.101 0.000 0.768 242 P CB 1.241 32.980 31.700 0.065 0.000 0.842 243 K N 1.845 122.299 120.400 0.091 0.000 2.887 243 K HA -0.006 4.314 4.320 -0.000 0.000 0.407 243 K C 0.535 177.177 176.600 0.070 0.000 0.920 243 K CA -0.325 56.007 56.287 0.074 0.000 0.631 243 K CB -0.650 31.901 32.500 0.084 0.000 2.393 243 K HN 0.395 nan 8.250 nan 0.000 0.872 244 E N -0.096 120.155 120.200 0.085 0.000 2.372 244 E HA -0.010 4.340 4.350 -0.000 0.000 0.201 244 E C 1.610 178.248 176.600 0.063 0.000 0.938 244 E CA 0.114 56.549 56.400 0.059 0.000 0.944 244 E CB 0.224 29.956 29.700 0.054 0.000 0.937 244 E HN 0.425 nan 8.360 nan 0.000 0.495 245 Y N 2.135 122.445 120.300 0.017 0.000 2.151 245 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 245 Y C 2.200 178.113 175.900 0.021 0.000 1.166 245 Y CA 2.213 60.324 58.100 0.019 0.000 1.163 245 Y CB -0.410 38.062 38.460 0.021 0.000 0.974 245 Y HN 0.006 nan 8.280 nan 0.000 0.511 246 S N 1.372 117.042 115.700 -0.050 0.000 2.378 246 S HA -0.172 4.297 4.470 -0.000 0.000 0.221 246 S C -0.438 174.066 174.600 -0.161 0.000 1.037 246 S CA 1.857 59.998 58.200 -0.100 0.000 1.069 246 S CB -1.773 61.443 63.200 0.027 0.000 1.006 246 S HN 0.525 nan 8.310 nan 0.000 0.423 247 P HA 0.187 nan 4.420 nan 0.000 0.249 247 P C 1.115 178.355 177.300 -0.099 0.000 1.229 247 P CA 0.323 63.374 63.100 -0.081 0.000 0.788 247 P CB 0.137 31.814 31.700 -0.038 0.000 1.072 248 L N 0.597 121.735 121.223 -0.141 0.000 2.130 248 L HA 0.232 4.572 4.340 -0.000 0.000 0.200 248 L C 2.542 179.311 176.870 -0.170 0.000 1.075 248 L CA 1.724 56.492 54.840 -0.120 0.000 0.768 248 L CB -1.384 40.626 42.059 -0.081 0.000 0.933 248 L HN -0.109 nan 8.230 nan 0.000 0.451 249 A N -0.371 122.246 122.820 -0.339 0.000 1.978 249 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 249 A C 2.306 179.778 177.584 -0.186 0.000 1.170 249 A CA 2.339 54.175 52.037 -0.335 0.000 0.636 249 A CB -1.464 17.107 19.000 -0.714 0.000 0.810 249 A HN 0.566 nan 8.150 nan 0.000 0.448 250 V N -2.120 117.693 119.914 -0.169 0.000 2.515 250 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 250 V C 2.068 178.119 176.094 -0.071 0.000 1.058 250 V CA 2.481 64.725 62.300 -0.094 0.000 1.064 250 V CB -0.758 31.022 31.823 -0.072 0.000 0.675 250 V HN 0.499 nan 8.190 nan 0.000 0.461 251 K N -0.175 120.179 120.400 -0.076 0.000 2.097 251 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 251 K C 2.303 178.871 176.600 -0.053 0.000 1.050 251 K CA 1.149 57.403 56.287 -0.056 0.000 0.938 251 K CB -0.046 32.425 32.500 -0.048 0.000 0.718 251 K HN 0.376 nan 8.250 nan 0.000 0.442 252 K N 0.919 121.283 120.400 -0.059 0.000 2.057 252 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 252 K C 2.006 178.580 176.600 -0.044 0.000 1.050 252 K CA 0.634 56.894 56.287 -0.045 0.000 0.935 252 K CB -0.472 32.007 32.500 -0.036 0.000 0.715 252 K HN 0.187 nan 8.250 nan 0.000 0.439 253 L N 1.374 122.569 121.223 -0.046 0.000 1.994 253 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 253 L C 2.232 179.071 176.870 -0.051 0.000 1.071 253 L CA 2.038 56.857 54.840 -0.036 0.000 0.745 253 L CB -1.262 40.783 42.059 -0.023 0.000 0.892 253 L HN 0.122 nan 8.230 nan 0.000 0.431 254 A N -0.324 122.465 122.820 -0.051 0.000 1.927 254 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 254 A C 2.120 179.647 177.584 -0.095 0.000 1.185 254 A CA 2.093 54.092 52.037 -0.063 0.000 0.639 254 A CB -0.597 18.373 19.000 -0.049 0.000 0.820 254 A HN 0.637 nan 8.150 nan 0.000 0.451 255 E N -1.082 119.072 120.200 -0.077 0.000 2.015 255 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 255 E C 1.873 178.413 176.600 -0.101 0.000 0.991 255 E CA 1.183 57.535 56.400 -0.080 0.000 0.802 255 E CB -0.331 29.337 29.700 -0.055 0.000 0.759 255 E HN 0.337 nan 8.360 nan 0.000 0.447 256 V N 1.340 121.202 119.914 -0.086 0.000 3.241 256 V HA -0.148 3.972 4.120 -0.000 0.000 0.269 256 V C 1.864 177.875 176.094 -0.138 0.000 1.151 256 V CA 2.136 64.384 62.300 -0.087 0.000 1.158 256 V CB -0.405 31.387 31.823 -0.052 0.000 0.764 256 V HN 0.504 nan 8.190 nan 0.000 0.508 257 T N -5.776 108.653 114.554 -0.209 0.000 2.954 257 T HA 0.393 4.743 4.350 -0.000 0.000 0.252 257 T C 1.604 175.866 174.700 -0.730 0.000 0.983 257 T CA 0.985 62.847 62.100 -0.397 0.000 0.941 257 T CB 0.983 69.676 68.868 -0.292 0.000 1.141 257 T HN 0.922 nan 8.240 nan 0.000 0.500 258 G N 1.616 110.136 108.800 -0.467 0.000 2.383 258 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.229 258 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.229 258 G C -0.110 174.598 174.900 -0.319 0.000 1.089 258 G CA -0.135 44.722 45.100 -0.406 0.000 0.640 258 G HN 0.525 nan 8.290 nan 0.000 0.510 259 F N 3.471 123.358 119.950 -0.105 0.000 2.572 259 F HA 0.396 4.922 4.527 -0.000 0.000 0.370 259 F C -1.133 174.554 175.800 -0.189 0.000 1.103 259 F CA -1.903 55.970 58.000 -0.212 0.000 1.286 259 F CB 0.047 38.778 39.000 -0.449 0.000 1.105 259 F HN -0.055 nan 8.300 nan 0.000 0.583 260 P HA 0.010 nan 4.420 nan 0.000 0.238 260 P C -0.642 176.631 177.300 -0.044 0.000 1.729 260 P CA -0.105 62.985 63.100 -0.017 0.000 1.055 260 P CB -0.640 31.061 31.700 0.001 0.000 1.980 261 C N 2.900 122.175 119.300 -0.042 0.000 2.667 261 C HA 0.170 4.630 4.460 -0.000 0.000 0.392 261 C C 1.410 176.381 174.990 -0.031 0.000 1.332 261 C CA -0.547 58.444 59.018 -0.044 0.000 1.594 261 C CB -1.485 26.238 27.740 -0.029 0.000 2.345 261 C HN 0.385 nan 8.230 nan 0.000 0.594 262 V N 2.899 122.798 119.914 -0.025 0.000 2.630 262 V HA 0.658 4.778 4.120 -0.000 0.000 0.305 262 V C -2.592 173.498 176.094 -0.007 0.000 1.046 262 V CA -2.555 59.737 62.300 -0.014 0.000 0.934 262 V CB 1.129 32.948 31.823 -0.007 0.000 1.003 262 V HN 0.475 nan 8.190 nan 0.000 0.451 263 P HA 0.362 nan 4.420 nan 0.000 0.274 263 P C -0.211 177.095 177.300 0.010 0.000 1.246 263 P CA -0.086 63.014 63.100 0.000 0.000 0.795 263 P CB 0.448 32.144 31.700 -0.007 0.000 1.006 264 A N 1.746 124.576 122.820 0.017 0.000 2.565 264 A HA -0.011 4.309 4.320 -0.000 0.000 0.237 264 A C 1.083 178.675 177.584 0.013 0.000 1.053 264 A CA 0.116 52.164 52.037 0.019 0.000 0.755 264 A CB -0.312 18.702 19.000 0.023 0.000 0.980 264 A HN 0.645 nan 8.150 nan 0.000 0.506 265 E N 1.452 121.659 120.200 0.012 0.000 2.510 265 E HA -0.044 4.306 4.350 -0.000 0.000 0.202 265 E C 0.067 176.672 176.600 0.009 0.000 1.072 265 E CA 1.740 58.146 56.400 0.010 0.000 0.883 265 E CB -0.020 29.686 29.700 0.009 0.000 0.818 265 E HN 0.652 nan 8.360 nan 0.000 0.548 266 D N -1.312 119.094 120.400 0.010 0.000 4.515 266 D HA 0.321 4.960 4.640 -0.000 0.000 0.237 266 D C 0.961 177.269 176.300 0.014 0.000 1.726 266 D CA 0.362 54.368 54.000 0.010 0.000 1.128 266 D CB -0.019 40.785 40.800 0.008 0.000 1.677 266 D HN 0.147 nan 8.370 nan 0.000 0.603 267 L N -1.397 119.834 121.223 0.014 0.000 4.831 267 L HA 0.368 4.708 4.340 -0.000 0.000 0.493 267 L C -0.488 176.394 176.870 0.019 0.000 0.843 267 L CA -0.331 54.521 54.840 0.020 0.000 2.008 267 L CB 0.286 42.359 42.059 0.022 0.000 2.083 267 L HN 0.281 nan 8.230 nan 0.000 0.609 268 I N -1.385 119.192 120.570 0.012 0.000 2.750 268 I HA 0.709 4.879 4.170 -0.000 0.000 0.308 268 I C 1.001 177.118 176.117 -0.000 0.000 1.016 268 I CA -0.192 61.113 61.300 0.008 0.000 1.098 268 I CB 1.831 39.836 38.000 0.007 0.000 1.279 268 I HN 0.293 nan 8.210 nan 0.000 0.454 269 E N 3.072 123.270 120.200 -0.004 0.000 4.067 269 E HA -0.318 4.032 4.350 -0.000 0.000 0.346 269 E C 1.111 177.694 176.600 -0.027 0.000 0.613 269 E CA 1.720 58.111 56.400 -0.016 0.000 1.252 269 E CB -1.528 28.161 29.700 -0.018 0.000 1.731 269 E HN 0.965 nan 8.360 nan 0.000 0.406 270 A N -0.319 122.490 122.820 -0.019 0.000 1.883 270 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 270 A C 2.421 179.984 177.584 -0.034 0.000 1.186 270 A CA 2.694 54.712 52.037 -0.031 0.000 0.624 270 A CB -1.111 17.889 19.000 -0.000 0.000 0.822 270 A HN 0.494 nan 8.150 nan 0.000 0.444 271 T N -0.432 114.124 114.554 0.003 0.000 2.904 271 T HA -0.061 4.288 4.350 -0.000 0.000 0.267 271 T C 1.687 176.382 174.700 -0.008 0.000 1.059 271 T CA 1.685 63.799 62.100 0.023 0.000 1.137 271 T CB -0.398 68.495 68.868 0.042 0.000 0.879 271 T HN 0.468 nan 8.240 nan 0.000 0.467 272 S N 0.940 116.627 115.700 -0.021 0.000 2.607 272 S HA 0.143 4.613 4.470 -0.000 0.000 0.224 272 S C 0.041 174.609 174.600 -0.053 0.000 0.969 272 S CA 0.223 58.405 58.200 -0.031 0.000 0.927 272 S CB -0.229 62.957 63.200 -0.024 0.000 0.772 272 S HN 0.711 nan 8.310 nan 0.000 0.533 273 D N -0.380 119.970 120.400 -0.084 0.000 3.635 273 D HA -0.138 4.502 4.640 -0.000 0.000 0.170 273 D C -0.913 175.267 176.300 -0.201 0.000 1.102 273 D CA -0.314 53.599 54.000 -0.145 0.000 1.546 273 D CB -0.907 39.833 40.800 -0.100 0.000 1.928 273 D HN 0.212 nan 8.370 nan 0.000 0.658 274 C N 3.412 122.482 119.300 -0.384 0.000 2.388 274 C HA 0.881 5.340 4.460 -0.000 0.000 0.362 274 C C 2.033 176.796 174.990 -0.379 0.000 1.266 274 C CA 0.479 59.279 59.018 -0.364 0.000 2.028 274 C CB 0.097 27.593 27.740 -0.406 0.000 2.440 274 C HN 0.732 nan 8.230 nan 0.000 0.547 275 G N 3.202 111.904 108.800 -0.163 0.000 2.813 275 G HA2 0.169 4.129 3.960 -0.000 0.000 0.209 275 G HA3 0.169 4.129 3.960 -0.000 0.000 0.209 275 G C 1.457 176.363 174.900 0.011 0.000 1.150 275 G CA 0.761 45.819 45.100 -0.070 0.000 0.785 275 G HN 1.197 nan 8.290 nan 0.000 0.535 276 A N 0.522 123.360 122.820 0.029 0.000 2.024 276 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 276 A C 2.084 179.845 177.584 0.296 0.000 1.164 276 A CA 1.252 53.381 52.037 0.153 0.000 0.643 276 A CB -0.487 18.628 19.000 0.192 0.000 0.806 276 A HN 0.362 nan 8.150 nan 0.000 0.451 277 Y N -0.144 120.201 120.300 0.076 0.000 2.133 277 Y HA -0.122 4.428 4.550 -0.000 0.000 0.287 277 Y C 2.675 178.624 175.900 0.082 0.000 1.134 277 Y CA 0.665 58.825 58.100 0.100 0.000 1.133 277 Y CB -1.384 37.156 38.460 0.133 0.000 0.987 277 Y HN 0.103 nan 8.280 nan 0.000 0.502 278 V N -0.378 119.668 119.914 0.219 0.000 2.469 278 V HA -0.310 3.810 4.120 -0.000 0.000 0.251 278 V C 2.326 178.483 176.094 0.105 0.000 1.064 278 V CA 1.545 63.918 62.300 0.121 0.000 1.066 278 V CB -0.641 31.218 31.823 0.059 0.000 0.667 278 V HN 0.310 nan 8.190 nan 0.000 0.461 279 M N 0.022 119.685 119.600 0.105 0.000 2.288 279 M HA -0.024 4.456 4.480 -0.000 0.000 0.266 279 M C 2.317 178.662 176.300 0.074 0.000 1.072 279 M CA 1.527 56.873 55.300 0.076 0.000 1.132 279 M CB -0.852 31.784 32.600 0.060 0.000 1.386 279 M HN 0.507 nan 8.290 nan 0.000 0.432 280 V N -2.235 117.733 119.914 0.091 0.000 2.273 280 V HA -0.173 3.947 4.120 -0.000 0.000 0.242 280 V C 2.467 178.592 176.094 0.052 0.000 1.035 280 V CA 1.759 64.082 62.300 0.038 0.000 1.013 280 V CB -1.408 30.409 31.823 -0.011 0.000 0.652 280 V HN 0.351 nan 8.190 nan 0.000 0.452 281 H N 1.923 120.992 119.070 -0.002 0.000 2.457 281 H HA -0.071 4.485 4.556 -0.000 0.000 0.297 281 H C 2.218 177.546 175.328 0.001 0.000 1.092 281 H CA 1.837 57.879 56.048 -0.010 0.000 1.309 281 H CB -0.637 29.127 29.762 0.004 0.000 1.382 281 H HN 0.560 nan 8.280 nan 0.000 0.535 282 G N -0.272 108.650 108.800 0.202 0.000 2.408 282 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 282 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 282 G C 1.990 176.943 174.900 0.088 0.000 1.150 282 G CA 0.976 46.153 45.100 0.127 0.000 0.776 282 G HN 0.553 nan 8.290 nan 0.000 0.542 283 A N 0.215 123.068 122.820 0.053 0.000 1.930 283 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 283 A C 2.294 179.879 177.584 0.002 0.000 1.175 283 A CA 1.174 53.220 52.037 0.014 0.000 0.627 283 A CB -0.293 18.700 19.000 -0.012 0.000 0.815 283 A HN 0.293 nan 8.150 nan 0.000 0.443 284 L N -0.140 121.076 121.223 -0.011 0.000 2.109 284 L HA -0.066 4.273 4.340 -0.000 0.000 0.207 284 L C 2.352 179.236 176.870 0.023 0.000 1.086 284 L CA 2.082 56.889 54.840 -0.055 0.000 0.760 284 L CB -0.578 41.351 42.059 -0.217 0.000 0.910 284 L HN 0.486 nan 8.230 nan 0.000 0.437 285 K N -0.298 120.173 120.400 0.118 0.000 2.057 285 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 285 K C 2.382 179.025 176.600 0.070 0.000 1.049 285 K CA 1.237 57.601 56.287 0.128 0.000 0.931 285 K CB -0.026 32.557 32.500 0.139 0.000 0.714 285 K HN 0.158 nan 8.250 nan 0.000 0.440 286 R N 0.793 121.323 120.500 0.050 0.000 2.073 286 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 286 R C 2.430 178.743 176.300 0.022 0.000 1.134 286 R CA 1.402 57.521 56.100 0.032 0.000 0.952 286 R CB -0.437 29.875 30.300 0.021 0.000 0.850 286 R HN 0.251 nan 8.270 nan 0.000 0.433 287 L N 1.183 122.413 121.223 0.010 0.000 1.971 287 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 287 L C 2.393 179.265 176.870 0.003 0.000 1.072 287 L CA 2.486 57.325 54.840 -0.002 0.000 0.758 287 L CB -0.984 41.062 42.059 -0.022 0.000 0.889 287 L HN 0.272 nan 8.230 nan 0.000 0.433 288 A N -1.172 121.653 122.820 0.008 0.000 1.986 288 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 288 A C 2.193 179.788 177.584 0.018 0.000 1.171 288 A CA 2.069 54.109 52.037 0.005 0.000 0.640 288 A CB -1.160 17.855 19.000 0.024 0.000 0.811 288 A HN 0.398 nan 8.150 nan 0.000 0.451 289 V N 0.352 120.290 119.914 0.039 0.000 2.227 289 V HA -0.223 3.897 4.120 -0.000 0.000 0.238 289 V C 2.467 178.584 176.094 0.038 0.000 1.039 289 V CA 2.039 64.370 62.300 0.051 0.000 0.990 289 V CB -0.630 31.223 31.823 0.050 0.000 0.635 289 V HN 0.431 nan 8.190 nan 0.000 0.453 290 K N -0.485 119.932 120.400 0.029 0.000 2.160 290 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 290 K C 2.011 178.628 176.600 0.027 0.000 1.047 290 K CA 1.856 58.159 56.287 0.026 0.000 0.930 290 K CB -0.563 31.947 32.500 0.017 0.000 0.720 290 K HN 0.472 nan 8.250 nan 0.000 0.450 291 M N 0.162 119.773 119.600 0.018 0.000 2.064 291 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 291 M C 2.377 178.674 176.300 -0.004 0.000 1.073 291 M CA 1.669 56.977 55.300 0.014 0.000 1.124 291 M CB -0.202 32.398 32.600 -0.000 0.000 1.326 291 M HN 0.054 nan 8.290 nan 0.000 0.410 292 S N 0.452 116.140 115.700 -0.020 0.000 2.387 292 S HA -0.227 4.243 4.470 -0.000 0.000 0.230 292 S C 2.029 176.631 174.600 0.004 0.000 1.035 292 S CA 1.738 59.913 58.200 -0.043 0.000 1.014 292 S CB -0.480 62.694 63.200 -0.043 0.000 0.836 292 S HN 0.426 nan 8.310 nan 0.000 0.466 293 K N 1.138 121.557 120.400 0.032 0.000 2.009 293 K HA -0.087 4.232 4.320 -0.000 0.000 0.210 293 K C 2.101 178.730 176.600 0.048 0.000 1.049 293 K CA 1.882 58.199 56.287 0.050 0.000 0.929 293 K CB -0.778 31.753 32.500 0.052 0.000 0.714 293 K HN 0.527 nan 8.250 nan 0.000 0.440 294 I N 1.060 121.655 120.570 0.042 0.000 2.151 294 I HA -0.404 3.766 4.170 -0.000 0.000 0.243 294 I C 2.723 178.774 176.117 -0.110 0.000 1.080 294 I CA 1.333 62.626 61.300 -0.011 0.000 1.339 294 I CB -0.454 37.499 38.000 -0.078 0.000 1.039 294 I HN 0.269 nan 8.210 nan 0.000 0.409 295 C N 0.864 120.121 119.300 -0.071 0.000 2.393 295 C HA -0.200 4.259 4.460 -0.000 0.000 0.276 295 C C 2.622 177.588 174.990 -0.040 0.000 1.215 295 C CA 1.235 60.211 59.018 -0.071 0.000 1.743 295 C CB -1.527 26.170 27.740 -0.072 0.000 2.044 295 C HN 0.561 nan 8.230 nan 0.000 0.464 296 N N 1.089 119.786 118.700 -0.005 0.000 2.205 296 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 296 N C 1.103 176.633 175.510 0.033 0.000 1.015 296 N CA 1.472 54.538 53.050 0.028 0.000 0.862 296 N CB -0.576 37.944 38.487 0.055 0.000 0.986 296 N HN 0.560 nan 8.380 nan 0.000 0.429 297 D N 0.265 120.689 120.400 0.039 0.000 2.149 297 D HA -0.001 4.639 4.640 -0.000 0.000 0.201 297 D C 2.105 178.432 176.300 0.045 0.000 0.972 297 D CA 0.332 54.377 54.000 0.075 0.000 0.835 297 D CB -0.255 40.661 40.800 0.193 0.000 0.966 297 D HN 0.204 nan 8.370 nan 0.000 0.476 298 L N 0.360 121.564 121.223 -0.032 0.000 2.042 298 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 298 L C 2.340 179.223 176.870 0.022 0.000 1.076 298 L CA 1.232 56.053 54.840 -0.031 0.000 0.749 298 L CB -0.270 41.739 42.059 -0.084 0.000 0.893 298 L HN -0.016 nan 8.230 nan 0.000 0.432 299 R N -0.693 119.817 120.500 0.017 0.000 2.237 299 R HA -0.124 4.216 4.340 -0.000 0.000 0.219 299 R C 1.986 178.310 176.300 0.041 0.000 1.080 299 R CA 0.773 56.891 56.100 0.029 0.000 0.995 299 R CB -0.156 30.160 30.300 0.026 0.000 0.875 299 R HN 0.234 nan 8.270 nan 0.000 0.462 300 L N 0.102 121.353 121.223 0.046 0.000 2.185 300 L HA 0.050 4.390 4.340 -0.000 0.000 0.198 300 L C 1.629 178.537 176.870 0.064 0.000 1.079 300 L CA 1.176 56.047 54.840 0.051 0.000 0.780 300 L CB -0.067 42.020 42.059 0.047 0.000 0.955 300 L HN 0.010 nan 8.230 nan 0.000 0.462 301 L N -0.368 120.900 121.223 0.076 0.000 2.642 301 L HA -0.090 4.250 4.340 -0.000 0.000 0.236 301 L C 1.847 178.776 176.870 0.098 0.000 1.169 301 L CA 1.056 55.953 54.840 0.095 0.000 0.851 301 L CB -0.716 41.405 42.059 0.104 0.000 0.968 301 L HN 0.466 nan 8.230 nan 0.000 0.453 302 S N -3.048 112.702 115.700 0.083 0.000 2.559 302 S HA 0.086 4.556 4.470 -0.000 0.000 0.226 302 S C 0.907 175.544 174.600 0.061 0.000 1.030 302 S CA 0.018 58.263 58.200 0.076 0.000 0.956 302 S CB -0.110 63.136 63.200 0.077 0.000 0.900 302 S HN 0.360 nan 8.310 nan 0.000 0.510 303 S N 1.682 117.418 115.700 0.059 0.000 2.546 303 S HA 0.265 4.735 4.470 -0.000 0.000 0.298 303 S C 1.013 175.641 174.600 0.048 0.000 1.277 303 S CA 0.043 58.273 58.200 0.050 0.000 1.033 303 S CB -1.182 62.047 63.200 0.048 0.000 0.760 303 S HN 1.434 nan 8.310 nan 0.000 0.488 304 G N 3.120 111.943 108.800 0.039 0.000 2.855 304 G HA2 0.065 4.025 3.960 -0.000 0.000 0.289 304 G HA3 0.065 4.025 3.960 -0.000 0.000 0.289 304 G C -1.921 173.001 174.900 0.037 0.000 0.364 304 G CA -0.348 44.772 45.100 0.034 0.000 1.168 304 G HN 0.804 nan 8.290 nan 0.000 0.195 305 P HA 0.029 nan 4.420 nan 0.000 0.264 305 P C 0.787 178.105 177.300 0.030 0.000 1.193 305 P CA -0.125 62.992 63.100 0.028 0.000 0.763 305 P CB 0.727 32.439 31.700 0.021 0.000 0.810 306 R N 1.633 122.154 120.500 0.035 0.000 3.973 306 R HA -0.240 4.100 4.340 -0.000 0.000 0.322 306 R C 0.735 177.059 176.300 0.039 0.000 1.238 306 R CA 1.509 57.632 56.100 0.039 0.000 0.937 306 R CB -2.487 27.829 30.300 0.027 0.000 1.340 306 R HN 0.732 nan 8.270 nan 0.000 0.552 307 A N -1.776 121.068 122.820 0.040 0.000 2.733 307 A HA 0.488 4.808 4.320 -0.000 0.000 0.232 307 A C 0.614 178.220 177.584 0.036 0.000 1.251 307 A CA 0.617 52.673 52.037 0.033 0.000 1.015 307 A CB 0.894 19.908 19.000 0.025 0.000 1.291 307 A HN 0.430 nan 8.150 nan 0.000 0.595 308 G N -1.241 107.589 108.800 0.049 0.000 2.975 308 G HA2 0.488 4.448 3.960 -0.000 0.000 0.291 308 G HA3 0.488 4.448 3.960 -0.000 0.000 0.291 308 G C 0.454 175.407 174.900 0.087 0.000 1.334 308 G CA -0.302 44.830 45.100 0.053 0.000 0.843 308 G HN -0.069 nan 8.290 nan 0.000 0.548 309 L N 0.248 121.530 121.223 0.099 0.000 1.937 309 L HA -0.004 4.335 4.340 -0.000 0.000 0.213 309 L C 1.574 178.554 176.870 0.184 0.000 1.077 309 L CA 2.258 57.203 54.840 0.175 0.000 0.758 309 L CB -1.140 41.006 42.059 0.145 0.000 0.888 309 L HN 0.927 nan 8.230 nan 0.000 0.433 310 N N -0.291 118.470 118.700 0.101 0.000 2.780 310 N HA -0.189 4.551 4.740 -0.000 0.000 0.247 310 N C 0.791 176.294 175.510 -0.012 0.000 1.076 310 N CA 0.520 53.597 53.050 0.045 0.000 0.688 310 N CB -0.286 38.221 38.487 0.032 0.000 0.957 310 N HN 0.513 nan 8.380 nan 0.000 0.551 311 E N -0.044 120.162 120.200 0.010 0.000 2.021 311 E HA 0.026 4.376 4.350 -0.000 0.000 0.189 311 E C 1.271 177.835 176.600 -0.061 0.000 0.980 311 E CA 1.366 57.729 56.400 -0.062 0.000 0.803 311 E CB 0.154 29.861 29.700 0.011 0.000 0.766 311 E HN 0.641 nan 8.360 nan 0.000 0.449 312 I N -0.769 119.817 120.570 0.027 0.000 2.750 312 I HA 0.430 4.600 4.170 -0.000 0.000 0.308 312 I C -0.675 175.492 176.117 0.082 0.000 1.016 312 I CA -1.144 60.191 61.300 0.058 0.000 1.098 312 I CB 1.564 39.712 38.000 0.248 0.000 1.279 312 I HN -0.230 nan 8.210 nan 0.000 0.454 313 N N 4.374 123.124 118.700 0.085 0.000 2.321 313 N HA 0.588 5.328 4.740 -0.000 0.000 0.299 313 N C -0.942 174.622 175.510 0.089 0.000 1.048 313 N CA -0.482 52.611 53.050 0.073 0.000 0.836 313 N CB 2.462 40.975 38.487 0.043 0.000 1.269 313 N HN 0.567 nan 8.380 nan 0.000 0.486 314 L N 1.756 123.022 121.223 0.072 0.000 2.399 314 L HA 0.509 4.849 4.340 -0.000 0.000 0.265 314 L C -1.862 175.033 176.870 0.041 0.000 1.089 314 L CA -1.730 53.147 54.840 0.062 0.000 0.802 314 L CB 0.344 42.434 42.059 0.051 0.000 1.180 314 L HN 0.211 nan 8.230 nan 0.000 0.454 315 P HA 0.025 nan 4.420 nan 0.000 0.268 315 P C -0.772 176.536 177.300 0.014 0.000 1.205 315 P CA -0.128 62.982 63.100 0.018 0.000 0.771 315 P CB 0.439 32.145 31.700 0.009 0.000 0.858 316 E N 2.713 122.920 120.200 0.012 0.000 2.180 316 E HA 0.087 4.437 4.350 -0.000 0.000 0.283 316 E C 0.415 177.020 176.600 0.007 0.000 1.061 316 E CA 0.083 56.489 56.400 0.010 0.000 0.861 316 E CB 0.437 30.143 29.700 0.010 0.000 1.056 316 E HN 0.435 nan 8.360 nan 0.000 0.407 317 L N 1.950 123.177 121.223 0.006 0.000 2.526 317 L HA 0.120 4.460 4.340 -0.000 0.000 0.210 317 L C 0.829 177.702 176.870 0.004 0.000 1.048 317 L CA 0.021 54.863 54.840 0.004 0.000 0.852 317 L CB 0.098 42.158 42.059 0.002 0.000 1.128 317 L HN 0.310 nan 8.230 nan 0.000 0.482 318 Q N 1.403 121.206 119.800 0.006 0.000 2.235 318 Q HA 0.407 4.747 4.340 -0.000 0.000 0.250 318 Q C -0.112 175.892 176.000 0.007 0.000 0.909 318 Q CA -0.309 55.498 55.803 0.006 0.000 0.910 318 Q CB 1.815 30.557 28.738 0.008 0.000 1.223 318 Q HN 0.174 nan 8.270 nan 0.000 0.432 319 A N 2.458 125.281 122.820 0.006 0.000 2.550 319 A HA 0.277 4.597 4.320 -0.000 0.000 0.263 319 A C 0.990 178.578 177.584 0.007 0.000 1.065 319 A CA 0.733 52.774 52.037 0.006 0.000 0.786 319 A CB -0.602 18.401 19.000 0.006 0.000 0.985 319 A HN 0.749 nan 8.150 nan 0.000 0.518 320 G N 2.187 110.992 108.800 0.007 0.000 2.413 320 G HA2 0.337 4.297 3.960 -0.000 0.000 0.300 320 G HA3 0.337 4.297 3.960 -0.000 0.000 0.300 320 G C 0.598 175.503 174.900 0.008 0.000 1.370 320 G CA 0.325 45.430 45.100 0.008 0.000 1.110 320 G HN 1.621 nan 8.290 nan 0.000 0.596 321 S N -1.468 114.237 115.700 0.009 0.000 2.508 321 S HA 0.514 4.984 4.470 -0.000 0.000 0.284 321 S C 0.941 175.545 174.600 0.008 0.000 1.192 321 S CA 0.224 58.429 58.200 0.008 0.000 1.070 321 S CB 1.917 65.123 63.200 0.009 0.000 1.004 321 S HN 0.843 nan 8.310 nan 0.000 0.493 322 S N 3.711 119.415 115.700 0.007 0.000 2.357 322 S HA 0.008 4.478 4.470 -0.000 0.000 0.209 322 S C 2.087 176.691 174.600 0.006 0.000 1.023 322 S CA 0.456 58.660 58.200 0.006 0.000 0.933 322 S CB -0.919 62.285 63.200 0.006 0.000 0.897 322 S HN 0.815 nan 8.310 nan 0.000 0.529 323 I N 1.868 122.442 120.570 0.006 0.000 2.058 323 I HA 0.028 4.198 4.170 -0.000 0.000 0.235 323 I C 1.193 177.313 176.117 0.007 0.000 1.053 323 I CA 1.547 62.851 61.300 0.006 0.000 1.313 323 I CB -1.660 36.344 38.000 0.006 0.000 1.039 323 I HN 0.421 nan 8.210 nan 0.000 0.396 324 M N 1.869 121.473 119.600 0.007 0.000 2.268 324 M HA 0.664 5.143 4.480 -0.000 0.000 0.340 324 M C -3.019 173.286 176.300 0.009 0.000 1.099 324 M CA -2.622 52.682 55.300 0.008 0.000 1.053 324 M CB -0.743 31.861 32.600 0.008 0.000 1.284 324 M HN -0.056 nan 8.290 nan 0.000 0.410 325 P HA 0.565 nan 4.420 nan 0.000 0.271 325 P C -0.144 177.163 177.300 0.011 0.000 1.216 325 P CA 0.150 63.256 63.100 0.009 0.000 0.776 325 P CB 0.938 32.643 31.700 0.009 0.000 0.881 326 A N 1.506 124.333 122.820 0.012 0.000 2.263 326 A HA 0.107 4.427 4.320 -0.000 0.000 0.224 326 A C -0.420 177.174 177.584 0.016 0.000 2.879 326 A CA -0.442 51.603 52.037 0.014 0.000 1.767 326 A CB -1.009 17.999 19.000 0.014 0.000 0.207 326 A HN 0.461 nan 8.150 nan 0.000 0.702 327 K N -0.463 119.946 120.400 0.015 0.000 2.527 327 K HA 0.713 5.033 4.320 -0.000 0.000 0.260 327 K C -0.947 175.663 176.600 0.018 0.000 0.937 327 K CA -0.851 55.446 56.287 0.017 0.000 0.826 327 K CB 3.042 35.552 32.500 0.016 0.000 1.359 327 K HN 0.259 nan 8.250 nan 0.000 0.434 328 V N 1.894 121.820 119.914 0.020 0.000 3.076 328 V HA 0.069 4.189 4.120 -0.000 0.000 0.374 328 V C -0.719 175.389 176.094 0.022 0.000 1.303 328 V CA -0.988 61.325 62.300 0.021 0.000 1.602 328 V CB 0.448 32.285 31.823 0.024 0.000 1.167 328 V HN 0.738 nan 8.190 nan 0.000 0.596 329 N N 4.131 122.843 118.700 0.020 0.000 2.225 329 N HA 0.015 4.755 4.740 -0.000 0.000 0.257 329 N C -1.798 173.722 175.510 0.018 0.000 1.252 329 N CA -0.192 52.870 53.050 0.019 0.000 0.833 329 N CB 0.863 39.360 38.487 0.017 0.000 1.068 329 N HN 0.323 nan 8.380 nan 0.000 0.468 330 P HA 0.044 nan 4.420 nan 0.000 0.218 330 P C 1.013 178.317 177.300 0.007 0.000 1.793 330 P CA -0.106 63.003 63.100 0.014 0.000 0.941 330 P CB 0.117 31.827 31.700 0.016 0.000 1.919 331 V N 1.794 121.712 119.914 0.007 0.000 2.370 331 V HA -0.249 3.871 4.120 -0.000 0.000 0.252 331 V C 2.217 178.308 176.094 -0.006 0.000 1.068 331 V CA 2.004 64.306 62.300 0.003 0.000 1.061 331 V CB -0.205 31.620 31.823 0.004 0.000 0.656 331 V HN 0.118 nan 8.190 nan 0.000 0.455 332 V N -0.421 119.487 119.914 -0.011 0.000 2.331 332 V HA -0.013 4.107 4.120 -0.000 0.000 0.242 332 V C -0.016 176.057 176.094 -0.036 0.000 1.034 332 V CA 1.894 64.180 62.300 -0.023 0.000 1.027 332 V CB -1.508 30.300 31.823 -0.024 0.000 0.667 332 V HN 0.476 nan 8.190 nan 0.000 0.457 333 P HA -0.179 nan 4.420 nan 0.000 0.218 333 P C 1.468 178.736 177.300 -0.053 0.000 1.146 333 P CA 1.403 64.476 63.100 -0.046 0.000 0.813 333 P CB 0.177 31.860 31.700 -0.029 0.000 0.778 334 E N -0.698 119.482 120.200 -0.033 0.000 2.001 334 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 334 E C 1.961 178.523 176.600 -0.065 0.000 1.002 334 E CA 1.085 57.469 56.400 -0.027 0.000 0.819 334 E CB -1.121 28.579 29.700 -0.001 0.000 0.769 334 E HN -0.131 nan 8.360 nan 0.000 0.454 335 V N 0.135 120.017 119.914 -0.053 0.000 2.317 335 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 335 V C 2.137 178.161 176.094 -0.117 0.000 1.065 335 V CA 2.062 64.322 62.300 -0.066 0.000 1.049 335 V CB -0.254 31.545 31.823 -0.041 0.000 0.651 335 V HN 0.243 nan 8.190 nan 0.000 0.450 336 V N 0.361 120.204 119.914 -0.120 0.000 2.392 336 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 336 V C 2.098 178.035 176.094 -0.261 0.000 1.059 336 V CA 2.641 64.854 62.300 -0.146 0.000 1.051 336 V CB -1.269 30.488 31.823 -0.111 0.000 0.658 336 V HN 0.673 nan 8.190 nan 0.000 0.455 337 N N -0.152 118.344 118.700 -0.339 0.000 2.106 337 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 337 N C 1.971 176.764 175.510 -1.194 0.000 1.029 337 N CA 1.294 53.912 53.050 -0.719 0.000 0.848 337 N CB -0.196 37.985 38.487 -0.510 0.000 1.007 337 N HN 0.572 nan 8.380 nan 0.000 0.423 338 Q N 0.372 119.819 119.800 -0.587 0.000 2.096 338 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 338 Q C 2.446 178.333 176.000 -0.188 0.000 0.982 338 Q CA 1.816 57.457 55.803 -0.271 0.000 0.850 338 Q CB -0.286 28.425 28.738 -0.045 0.000 0.901 338 Q HN 0.455 nan 8.270 nan 0.000 0.422 339 V N -1.632 118.168 119.914 -0.189 0.000 2.307 339 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 339 V C 2.199 178.235 176.094 -0.097 0.000 1.045 339 V CA 1.672 63.912 62.300 -0.100 0.000 1.024 339 V CB -1.119 30.655 31.823 -0.081 0.000 0.651 339 V HN 0.441 nan 8.190 nan 0.000 0.449 340 C N 0.548 119.726 119.300 -0.203 0.000 2.385 340 C HA -0.170 4.290 4.460 -0.000 0.000 0.275 340 C C 2.517 177.527 174.990 0.033 0.000 1.207 340 C CA 1.614 60.555 59.018 -0.127 0.000 1.760 340 C CB -1.870 25.736 27.740 -0.223 0.000 2.051 340 C HN 0.637 nan 8.230 nan 0.000 0.467 341 F N 1.566 121.527 119.950 0.018 0.000 2.154 341 F HA -0.141 4.386 4.527 -0.000 0.000 0.301 341 F C 2.319 178.133 175.800 0.024 0.000 1.087 341 F CA 1.811 59.822 58.000 0.018 0.000 1.274 341 F CB -1.135 37.873 39.000 0.013 0.000 1.009 341 F HN 0.212 nan 8.300 nan 0.000 0.485 342 K N 0.519 121.033 120.400 0.190 0.000 2.062 342 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 342 K C 2.048 178.723 176.600 0.125 0.000 1.051 342 K CA 0.838 57.201 56.287 0.127 0.000 0.941 342 K CB -0.501 32.048 32.500 0.081 0.000 0.719 342 K HN 0.046 nan 8.250 nan 0.000 0.440 343 V N 1.197 121.184 119.914 0.122 0.000 2.255 343 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 343 V C 2.180 178.401 176.094 0.212 0.000 1.051 343 V CA 2.088 64.492 62.300 0.172 0.000 1.018 343 V CB -0.399 31.490 31.823 0.110 0.000 0.641 343 V HN 0.321 nan 8.190 nan 0.000 0.445 344 I N 0.555 121.217 120.570 0.154 0.000 2.264 344 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 344 I C 2.497 178.652 176.117 0.064 0.000 1.111 344 I CA 1.726 63.094 61.300 0.113 0.000 1.382 344 I CB -0.828 37.251 38.000 0.133 0.000 1.060 344 I HN 0.428 nan 8.210 nan 0.000 0.418 345 G N 0.482 109.330 108.800 0.079 0.000 2.421 345 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 345 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 345 G C 1.317 176.226 174.900 0.015 0.000 1.143 345 G CA 0.315 45.441 45.100 0.043 0.000 0.784 345 G HN 0.290 nan 8.290 nan 0.000 0.541 346 N N 0.820 119.547 118.700 0.045 0.000 2.550 346 N HA -0.028 4.712 4.740 -0.000 0.000 0.186 346 N C 1.454 176.775 175.510 -0.314 0.000 1.110 346 N CA 0.470 53.529 53.050 0.015 0.000 0.912 346 N CB 0.042 38.679 38.487 0.250 0.000 0.968 346 N HN 0.427 nan 8.380 nan 0.000 0.448 347 D N -0.268 119.944 120.400 -0.312 0.000 2.183 347 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 347 D C 0.855 177.024 176.300 -0.218 0.000 0.962 347 D CA 0.849 54.594 54.000 -0.426 0.000 0.849 347 D CB 0.465 41.158 40.800 -0.179 0.000 0.978 347 D HN 0.058 nan 8.370 nan 0.000 0.488 348 T N -0.448 114.035 114.554 -0.118 0.000 2.942 348 T HA -0.054 4.296 4.350 -0.000 0.000 0.265 348 T C 1.824 176.484 174.700 -0.068 0.000 1.062 348 T CA 1.120 63.177 62.100 -0.071 0.000 1.139 348 T CB -0.114 68.729 68.868 -0.041 0.000 0.883 348 T HN 0.115 nan 8.240 nan 0.000 0.468 349 T N 1.640 116.149 114.554 -0.075 0.000 2.821 349 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 349 T C 2.081 176.745 174.700 -0.060 0.000 1.046 349 T CA 0.722 62.793 62.100 -0.047 0.000 1.139 349 T CB -0.268 68.586 68.868 -0.023 0.000 0.871 349 T HN 0.159 nan 8.240 nan 0.000 0.454 350 V N 1.252 121.095 119.914 -0.118 0.000 2.591 350 V HA -0.106 4.013 4.120 -0.000 0.000 0.249 350 V C 2.685 178.751 176.094 -0.047 0.000 1.053 350 V CA 1.608 63.856 62.300 -0.087 0.000 1.068 350 V CB -0.826 30.891 31.823 -0.177 0.000 0.689 350 V HN 0.496 nan 8.190 nan 0.000 0.462 351 T N -0.128 114.387 114.554 -0.064 0.000 2.668 351 T HA -0.149 4.201 4.350 -0.000 0.000 0.262 351 T C 1.988 176.672 174.700 -0.026 0.000 1.045 351 T CA 1.531 63.609 62.100 -0.037 0.000 1.152 351 T CB -0.280 68.564 68.868 -0.039 0.000 0.864 351 T HN 0.206 nan 8.240 nan 0.000 0.419 352 M N 0.996 120.579 119.600 -0.029 0.000 2.108 352 M HA -0.181 4.299 4.480 -0.000 0.000 0.257 352 M C 2.750 179.038 176.300 -0.021 0.000 1.071 352 M CA 1.827 57.112 55.300 -0.023 0.000 1.093 352 M CB -0.734 31.853 32.600 -0.022 0.000 1.345 352 M HN 0.346 nan 8.290 nan 0.000 0.403 353 A N 0.026 122.835 122.820 -0.019 0.000 1.898 353 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 353 A C 2.294 179.871 177.584 -0.012 0.000 1.181 353 A CA 1.725 53.752 52.037 -0.016 0.000 0.620 353 A CB -0.827 18.166 19.000 -0.012 0.000 0.819 353 A HN 0.520 nan 8.150 nan 0.000 0.442 354 A N -0.957 121.860 122.820 -0.004 0.000 2.178 354 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 354 A C 1.951 179.524 177.584 -0.019 0.000 1.157 354 A CA 1.599 53.633 52.037 -0.006 0.000 0.689 354 A CB -0.291 18.712 19.000 0.005 0.000 0.787 354 A HN 0.529 nan 8.150 nan 0.000 0.465 355 E N -0.140 120.049 120.200 -0.019 0.000 2.276 355 E HA 0.120 4.470 4.350 -0.000 0.000 0.193 355 E C 1.600 178.186 176.600 -0.024 0.000 0.983 355 E CA 0.707 57.094 56.400 -0.021 0.000 0.861 355 E CB -0.027 29.661 29.700 -0.020 0.000 0.817 355 E HN 0.449 nan 8.360 nan 0.000 0.485 356 A N 1.242 124.047 122.820 -0.025 0.000 2.236 356 A HA 0.201 4.520 4.320 -0.000 0.000 0.214 356 A C 1.031 178.596 177.584 -0.032 0.000 1.287 356 A CA 0.569 52.590 52.037 -0.028 0.000 0.909 356 A CB -0.839 18.142 19.000 -0.030 0.000 0.839 356 A HN 0.148 nan 8.150 nan 0.000 0.486 357 G N -0.630 108.151 108.800 -0.031 0.000 2.403 357 G HA2 0.458 4.418 3.960 -0.000 0.000 0.259 357 G HA3 0.458 4.418 3.960 -0.000 0.000 0.259 357 G C -0.299 174.583 174.900 -0.029 0.000 1.244 357 G CA -0.288 44.792 45.100 -0.034 0.000 0.849 357 G HN 0.471 nan 8.290 nan 0.000 0.532 358 Q N 1.782 121.565 119.800 -0.029 0.000 2.320 358 Q HA 0.437 4.777 4.340 -0.000 0.000 0.268 358 Q C 0.511 176.499 176.000 -0.021 0.000 1.023 358 Q CA -0.572 55.216 55.803 -0.024 0.000 0.744 358 Q CB 1.917 30.640 28.738 -0.025 0.000 1.246 358 Q HN 0.628 nan 8.270 nan 0.000 0.462 359 L N 0.454 121.666 121.223 -0.018 0.000 5.891 359 L HA -0.475 3.865 4.340 -0.000 0.000 0.053 359 L C 1.498 178.359 176.870 -0.015 0.000 2.528 359 L CA 1.566 56.398 54.840 -0.015 0.000 1.612 359 L CB -1.100 40.951 42.059 -0.012 0.000 2.817 359 L HN 0.720 nan 8.230 nan 0.000 0.990 360 Q N 0.622 120.416 119.800 -0.012 0.000 2.482 360 Q HA 0.269 4.608 4.340 -0.000 0.000 0.209 360 Q C -0.003 175.991 176.000 -0.011 0.000 0.961 360 Q CA 0.741 56.538 55.803 -0.009 0.000 0.945 360 Q CB 0.394 29.130 28.738 -0.004 0.000 1.012 360 Q HN 0.466 nan 8.270 nan 0.000 0.515 361 L N 0.750 121.962 121.223 -0.017 0.000 2.641 361 L HA 0.411 4.751 4.340 -0.000 0.000 0.261 361 L C -1.907 174.944 176.870 -0.033 0.000 0.926 361 L CA -0.405 54.422 54.840 -0.022 0.000 0.917 361 L CB 2.116 44.164 42.059 -0.019 0.000 1.361 361 L HN -0.130 nan 8.230 nan 0.000 0.417 362 N N 2.780 121.457 118.700 -0.037 0.000 2.472 362 N HA 0.367 5.107 4.740 -0.000 0.000 0.277 362 N C 0.517 175.992 175.510 -0.059 0.000 1.081 362 N CA 0.357 53.380 53.050 -0.045 0.000 0.973 362 N CB 2.014 40.474 38.487 -0.046 0.000 1.105 362 N HN 0.655 nan 8.380 nan 0.000 0.470 363 V N 1.538 121.410 119.914 -0.070 0.000 3.528 363 V HA 0.246 4.366 4.120 -0.000 0.000 0.294 363 V C 1.060 177.084 176.094 -0.116 0.000 1.404 363 V CA 0.147 62.385 62.300 -0.104 0.000 1.065 363 V CB 0.030 31.794 31.823 -0.100 0.000 0.904 363 V HN 0.484 nan 8.190 nan 0.000 0.435 364 M N 0.347 119.898 119.600 -0.082 0.000 2.571 364 M HA 0.331 4.811 4.480 -0.000 0.000 0.235 364 M C 1.287 177.546 176.300 -0.068 0.000 1.216 364 M CA 0.255 55.511 55.300 -0.073 0.000 0.979 364 M CB -0.461 32.111 32.600 -0.046 0.000 1.616 364 M HN 0.482 nan 8.290 nan 0.000 0.469 365 E N 1.107 121.258 120.200 -0.082 0.000 2.077 365 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 365 E C -0.771 175.721 176.600 -0.180 0.000 0.989 365 E CA 1.328 57.691 56.400 -0.063 0.000 0.800 365 E CB -1.004 28.697 29.700 0.001 0.000 0.746 365 E HN 0.344 nan 8.360 nan 0.000 0.452 366 P HA -0.221 nan 4.420 nan 0.000 0.216 366 P C 1.547 178.745 177.300 -0.170 0.000 1.154 366 P CA 1.021 64.047 63.100 -0.124 0.000 0.865 366 P CB 0.076 31.702 31.700 -0.122 0.000 0.789 367 V N -0.986 118.846 119.914 -0.136 0.000 2.719 367 V HA -0.110 4.010 4.120 -0.000 0.000 0.252 367 V C 1.943 177.974 176.094 -0.105 0.000 1.065 367 V CA 1.214 63.443 62.300 -0.117 0.000 1.086 367 V CB -0.796 31.005 31.823 -0.036 0.000 0.700 367 V HN -0.017 nan 8.190 nan 0.000 0.467 368 I N 0.365 120.869 120.570 -0.110 0.000 2.546 368 I HA -0.038 4.132 4.170 -0.000 0.000 0.255 368 I C 2.398 178.421 176.117 -0.157 0.000 1.163 368 I CA 1.208 62.469 61.300 -0.066 0.000 1.457 368 I CB -0.770 37.239 38.000 0.016 0.000 1.092 368 I HN 0.421 nan 8.210 nan 0.000 0.434 369 G N 1.086 109.660 108.800 -0.377 0.000 2.424 369 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.214 369 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.214 369 G C 1.510 176.329 174.900 -0.135 0.000 1.202 369 G CA 0.833 45.646 45.100 -0.479 0.000 0.793 369 G HN 0.462 nan 8.290 nan 0.000 0.534 370 Q N 0.611 120.343 119.800 -0.114 0.000 2.364 370 Q HA 0.252 4.592 4.340 -0.000 0.000 0.209 370 Q C 2.195 178.187 176.000 -0.012 0.000 0.977 370 Q CA 1.970 57.739 55.803 -0.055 0.000 0.885 370 Q CB -0.278 28.301 28.738 -0.265 0.000 0.941 370 Q HN 0.364 nan 8.270 nan 0.000 0.464 371 A N 0.015 122.827 122.820 -0.014 0.000 1.943 371 A HA 0.084 4.404 4.320 -0.000 0.000 0.213 371 A C 2.008 179.674 177.584 0.136 0.000 1.181 371 A CA 0.968 53.052 52.037 0.078 0.000 0.653 371 A CB -0.388 18.658 19.000 0.077 0.000 0.833 371 A HN 0.480 nan 8.150 nan 0.000 0.451 372 M N -1.252 118.368 119.600 0.033 0.000 2.099 372 M HA 0.007 4.487 4.480 -0.000 0.000 0.262 372 M C 1.594 177.775 176.300 -0.197 0.000 1.067 372 M CA 1.748 56.963 55.300 -0.142 0.000 1.124 372 M CB -0.488 31.968 32.600 -0.241 0.000 1.353 372 M HN 0.302 nan 8.290 nan 0.000 0.410 373 F N 0.564 120.519 119.950 0.008 0.000 2.102 373 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 373 F C 2.495 178.309 175.800 0.023 0.000 1.105 373 F CA 1.919 59.918 58.000 -0.002 0.000 1.239 373 F CB -1.264 37.732 39.000 -0.006 0.000 0.991 373 F HN 0.322 nan 8.300 nan 0.000 0.474 374 E N 0.037 120.356 120.200 0.198 0.000 2.097 374 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 374 E C 2.274 178.914 176.600 0.068 0.000 1.000 374 E CA 1.829 58.293 56.400 0.106 0.000 0.804 374 E CB -0.091 29.648 29.700 0.066 0.000 0.740 374 E HN 0.302 nan 8.360 nan 0.000 0.454 375 S N 0.074 115.788 115.700 0.022 0.000 2.355 375 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 375 S C 2.181 176.758 174.600 -0.038 0.000 1.031 375 S CA 1.281 59.449 58.200 -0.053 0.000 0.993 375 S CB -0.303 62.741 63.200 -0.261 0.000 0.859 375 S HN 0.461 nan 8.310 nan 0.000 0.453 376 V N 0.177 120.076 119.914 -0.026 0.000 2.626 376 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 376 V C 1.969 178.126 176.094 0.105 0.000 1.067 376 V CA 2.175 64.479 62.300 0.007 0.000 1.081 376 V CB -1.104 30.726 31.823 0.010 0.000 0.686 376 V HN 0.619 nan 8.190 nan 0.000 0.468 377 H N 1.380 120.469 119.070 0.032 0.000 2.268 377 H HA -0.052 4.504 4.556 -0.000 0.000 0.304 377 H C 2.341 177.682 175.328 0.021 0.000 1.064 377 H CA 2.211 58.280 56.048 0.035 0.000 1.316 377 H CB -0.009 29.778 29.762 0.042 0.000 1.386 377 H HN 0.541 nan 8.280 nan 0.000 0.496 378 I N -0.564 120.073 120.570 0.112 0.000 2.454 378 I HA -0.166 4.004 4.170 -0.000 0.000 0.254 378 I C 1.822 177.959 176.117 0.034 0.000 1.156 378 I CA 1.079 62.392 61.300 0.021 0.000 1.433 378 I CB -0.359 37.605 38.000 -0.060 0.000 1.082 378 I HN 0.273 nan 8.210 nan 0.000 0.432 379 L N 0.998 122.236 121.223 0.025 0.000 2.072 379 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 379 L C 2.751 179.615 176.870 -0.011 0.000 1.079 379 L CA 1.730 56.564 54.840 -0.011 0.000 0.752 379 L CB -0.711 41.328 42.059 -0.034 0.000 0.906 379 L HN 0.288 nan 8.230 nan 0.000 0.436 380 T N -0.396 114.174 114.554 0.027 0.000 2.674 380 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 380 T C 1.588 176.348 174.700 0.101 0.000 1.039 380 T CA 1.518 63.636 62.100 0.029 0.000 1.150 380 T CB -0.254 68.669 68.868 0.091 0.000 0.864 380 T HN 0.267 nan 8.240 nan 0.000 0.427 381 N N 1.248 120.051 118.700 0.171 0.000 2.453 381 N HA 0.111 4.851 4.740 -0.000 0.000 0.183 381 N C 1.785 177.359 175.510 0.106 0.000 1.041 381 N CA 0.821 53.987 53.050 0.193 0.000 0.900 381 N CB -0.382 38.219 38.487 0.191 0.000 0.961 381 N HN 0.446 nan 8.380 nan 0.000 0.443 382 A N 0.123 122.965 122.820 0.038 0.000 1.874 382 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 382 A C 2.469 180.029 177.584 -0.040 0.000 1.189 382 A CA 0.841 52.870 52.037 -0.012 0.000 0.615 382 A CB -0.891 18.086 19.000 -0.039 0.000 0.830 382 A HN 0.389 nan 8.150 nan 0.000 0.443 383 C N -1.707 117.541 119.300 -0.087 0.000 2.413 383 C HA -0.138 4.322 4.460 -0.000 0.000 0.276 383 C C 2.533 177.422 174.990 -0.167 0.000 1.236 383 C CA 1.008 59.925 59.018 -0.169 0.000 1.735 383 C CB -1.732 25.845 27.740 -0.272 0.000 2.031 383 C HN 0.678 nan 8.230 nan 0.000 0.474 384 Y N 1.115 121.390 120.300 -0.042 0.000 2.242 384 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 384 Y C 2.336 178.206 175.900 -0.050 0.000 1.137 384 Y CA 1.723 59.796 58.100 -0.045 0.000 1.181 384 Y CB -0.976 37.467 38.460 -0.029 0.000 0.989 384 Y HN 0.466 nan 8.280 nan 0.000 0.527 385 N N -0.228 118.535 118.700 0.105 0.000 2.058 385 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 385 N C 1.871 177.377 175.510 -0.007 0.000 1.037 385 N CA 0.962 54.036 53.050 0.040 0.000 0.848 385 N CB -0.248 38.252 38.487 0.021 0.000 1.021 385 N HN 0.154 nan 8.380 nan 0.000 0.422 386 L N 1.107 122.304 121.223 -0.042 0.000 1.956 386 L HA -0.142 4.198 4.340 -0.000 0.000 0.216 386 L C 2.130 178.934 176.870 -0.111 0.000 1.073 386 L CA 1.543 56.331 54.840 -0.087 0.000 0.762 386 L CB -1.167 40.819 42.059 -0.123 0.000 0.889 386 L HN 0.383 nan 8.230 nan 0.000 0.433 387 L N -0.571 120.572 121.223 -0.134 0.000 2.189 387 L HA -0.240 4.100 4.340 -0.000 0.000 0.214 387 L C 2.153 178.981 176.870 -0.070 0.000 1.097 387 L CA 2.002 56.756 54.840 -0.144 0.000 0.764 387 L CB -0.563 41.423 42.059 -0.121 0.000 0.900 387 L HN 0.520 nan 8.230 nan 0.000 0.436 388 E N -1.338 118.849 120.200 -0.022 0.000 2.251 388 E HA 0.036 4.386 4.350 -0.000 0.000 0.194 388 E C 0.631 177.220 176.600 -0.020 0.000 0.964 388 E CA 0.197 56.591 56.400 -0.009 0.000 0.868 388 E CB 0.248 29.959 29.700 0.019 0.000 0.828 388 E HN 0.197 nan 8.360 nan 0.000 0.481 389 K N -0.117 120.270 120.400 -0.022 0.000 2.726 389 K HA 0.261 4.581 4.320 -0.000 0.000 0.209 389 K C 0.023 176.609 176.600 -0.022 0.000 1.082 389 K CA -0.073 56.203 56.287 -0.018 0.000 1.081 389 K CB 0.561 33.054 32.500 -0.011 0.000 0.830 389 K HN 0.104 nan 8.250 nan 0.000 0.470 390 C N -1.131 118.149 119.300 -0.035 0.000 3.416 390 C HA 0.199 4.659 4.460 -0.000 0.000 0.116 390 C C 1.100 176.066 174.990 -0.040 0.000 2.702 390 C CA -0.317 58.683 59.018 -0.031 0.000 0.814 390 C CB -0.467 27.250 27.740 -0.038 0.000 1.549 390 C HN 0.495 nan 8.230 nan 0.000 0.640 391 I N 1.643 122.163 120.570 -0.083 0.000 3.441 391 I HA 0.181 4.351 4.170 -0.000 0.000 0.316 391 I C 0.838 176.880 176.117 -0.124 0.000 1.214 391 I CA 1.364 62.602 61.300 -0.103 0.000 1.226 391 I CB -0.766 37.089 38.000 -0.241 0.000 0.993 391 I HN 0.372 nan 8.210 nan 0.000 0.563 392 N N 1.515 120.161 118.700 -0.090 0.000 2.294 392 N HA 0.196 4.936 4.740 -0.000 0.000 0.186 392 N C 1.032 176.497 175.510 -0.074 0.000 1.107 392 N CA 0.755 53.752 53.050 -0.088 0.000 0.884 392 N CB 0.957 39.404 38.487 -0.067 0.000 1.030 392 N HN 0.523 nan 8.380 nan 0.000 0.482 393 G N 0.347 109.117 108.800 -0.050 0.000 4.917 393 G HA2 0.268 4.228 3.960 -0.000 0.000 0.244 393 G HA3 0.268 4.228 3.960 -0.000 0.000 0.244 393 G C -0.321 174.581 174.900 0.002 0.000 1.072 393 G CA -0.260 44.820 45.100 -0.033 0.000 0.850 393 G HN -0.069 nan 8.290 nan 0.000 0.559 394 I N 1.507 122.084 120.570 0.012 0.000 2.764 394 I HA 0.439 4.609 4.170 -0.000 0.000 0.294 394 I C 0.800 177.022 176.117 0.175 0.000 1.045 394 I CA 0.232 61.597 61.300 0.109 0.000 1.340 394 I CB 1.180 39.294 38.000 0.190 0.000 1.436 394 I HN 0.075 nan 8.210 nan 0.000 0.567 395 T N 2.640 117.323 114.554 0.215 0.000 2.773 395 T HA 0.842 5.192 4.350 -0.000 0.000 0.278 395 T C -0.673 174.093 174.700 0.110 0.000 1.011 395 T CA -0.778 61.450 62.100 0.213 0.000 1.014 395 T CB 2.138 71.063 68.868 0.094 0.000 1.293 395 T HN 0.734 nan 8.240 nan 0.000 0.554 396 A N 0.925 123.714 122.820 -0.051 0.000 2.455 396 A HA 0.657 4.977 4.320 -0.000 0.000 0.300 396 A C -0.844 176.646 177.584 -0.158 0.000 1.040 396 A CA -0.895 50.975 52.037 -0.279 0.000 0.697 396 A CB 0.982 19.525 19.000 -0.762 0.000 1.265 396 A HN 0.688 nan 8.150 nan 0.000 0.407 397 N N 2.200 120.807 118.700 -0.154 0.000 3.324 397 N HA 0.045 4.785 4.740 -0.000 0.000 0.302 397 N C 1.015 176.432 175.510 -0.155 0.000 1.360 397 N CA -0.203 52.774 53.050 -0.123 0.000 1.190 397 N CB 1.130 39.552 38.487 -0.109 0.000 1.462 397 N HN 0.871 nan 8.380 nan 0.000 0.532 398 K N 1.669 121.981 120.400 -0.147 0.000 2.097 398 K HA -0.345 3.975 4.320 -0.000 0.000 0.223 398 K C 0.787 177.305 176.600 -0.136 0.000 1.049 398 K CA 2.275 58.480 56.287 -0.137 0.000 0.956 398 K CB 0.199 32.652 32.500 -0.077 0.000 0.746 398 K HN 0.272 nan 8.250 nan 0.000 0.461 399 E N 0.140 120.281 120.200 -0.100 0.000 2.070 399 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 399 E C 2.009 178.522 176.600 -0.144 0.000 1.004 399 E CA 1.796 58.147 56.400 -0.082 0.000 0.805 399 E CB -0.478 29.193 29.700 -0.048 0.000 0.744 399 E HN 0.484 nan 8.360 nan 0.000 0.451 400 V N -0.414 119.369 119.914 -0.218 0.000 2.548 400 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 400 V C 1.944 177.633 176.094 -0.675 0.000 1.055 400 V CA 1.579 63.649 62.300 -0.383 0.000 1.065 400 V CB -0.588 31.003 31.823 -0.388 0.000 0.681 400 V HN 0.441 nan 8.190 nan 0.000 0.462 401 C N 0.656 119.661 119.300 -0.491 0.000 2.446 401 C HA 0.054 4.514 4.460 -0.000 0.000 0.279 401 C C 2.588 177.387 174.990 -0.319 0.000 1.366 401 C CA 1.045 59.806 59.018 -0.429 0.000 1.763 401 C CB -1.235 26.340 27.740 -0.275 0.000 1.929 401 C HN 0.679 nan 8.230 nan 0.000 0.509 402 E N 0.708 120.724 120.200 -0.307 0.000 2.318 402 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 402 E C 2.393 178.815 176.600 -0.297 0.000 0.998 402 E CA 0.733 56.883 56.400 -0.417 0.000 0.859 402 E CB -0.210 29.325 29.700 -0.275 0.000 0.812 402 E HN 0.708 nan 8.360 nan 0.000 0.492 403 G N 0.847 109.550 108.800 -0.162 0.000 2.422 403 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 403 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 403 G C 1.107 176.073 174.900 0.110 0.000 1.146 403 G CA 0.618 45.710 45.100 -0.013 0.000 0.769 403 G HN 0.167 nan 8.290 nan 0.000 0.547 404 Y N 0.102 120.348 120.300 -0.091 0.000 2.184 404 Y HA 0.000 4.550 4.550 -0.000 0.000 0.290 404 Y C 2.903 178.739 175.900 -0.106 0.000 1.129 404 Y CA 0.112 58.164 58.100 -0.080 0.000 1.144 404 Y CB -1.282 37.133 38.460 -0.074 0.000 0.995 404 Y HN 0.107 nan 8.280 nan 0.000 0.513 405 V N -0.365 119.527 119.914 -0.038 0.000 2.358 405 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 405 V C 1.874 177.906 176.094 -0.103 0.000 1.047 405 V CA 1.870 64.091 62.300 -0.132 0.000 1.035 405 V CB -0.614 31.028 31.823 -0.303 0.000 0.658 405 V HN 0.335 nan 8.190 nan 0.000 0.452 406 Y N 0.676 120.918 120.300 -0.096 0.000 2.516 406 Y HA 0.048 4.598 4.550 -0.000 0.000 0.291 406 Y C 2.486 178.312 175.900 -0.124 0.000 1.131 406 Y CA 0.705 58.678 58.100 -0.212 0.000 1.281 406 Y CB -0.958 37.370 38.460 -0.219 0.000 1.013 406 Y HN 0.360 nan 8.280 nan 0.000 0.554 407 N N -0.024 118.731 118.700 0.092 0.000 2.081 407 N HA -0.094 4.646 4.740 -0.000 0.000 0.191 407 N C 0.541 176.072 175.510 0.035 0.000 1.053 407 N CA 0.795 53.885 53.050 0.067 0.000 0.846 407 N CB -0.608 37.933 38.487 0.090 0.000 1.032 407 N HN 0.017 nan 8.380 nan 0.000 0.431 408 S N 1.005 116.719 115.700 0.024 0.000 2.573 408 S HA -0.043 4.427 4.470 -0.000 0.000 0.297 408 S C 1.596 176.214 174.600 0.029 0.000 1.280 408 S CA -0.311 57.897 58.200 0.013 0.000 1.061 408 S CB 0.219 63.419 63.200 0.001 0.000 0.812 408 S HN 0.123 nan 8.310 nan 0.000 0.500 409 I N 3.706 124.293 120.570 0.029 0.000 2.657 409 I HA -0.116 4.054 4.170 -0.000 0.000 0.261 409 I C 2.405 178.559 176.117 0.062 0.000 1.212 409 I CA 1.202 62.528 61.300 0.043 0.000 1.453 409 I CB -1.090 36.932 38.000 0.037 0.000 1.092 409 I HN 0.804 nan 8.210 nan 0.000 0.452 410 G N 2.408 111.242 108.800 0.056 0.000 2.556 410 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.220 410 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.220 410 G C 1.670 176.639 174.900 0.114 0.000 1.156 410 G CA 1.467 46.609 45.100 0.071 0.000 0.766 410 G HN 0.677 nan 8.290 nan 0.000 0.583 411 I N -0.409 120.245 120.570 0.139 0.000 2.462 411 I HA -0.234 3.935 4.170 -0.000 0.000 0.259 411 I C 2.304 178.597 176.117 0.294 0.000 1.156 411 I CA 1.173 62.623 61.300 0.251 0.000 1.417 411 I CB -0.822 37.317 38.000 0.233 0.000 1.088 411 I HN 0.082 nan 8.210 nan 0.000 0.442 412 V N 2.560 122.591 119.914 0.195 0.000 2.317 412 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 412 V C 2.840 179.026 176.094 0.154 0.000 1.065 412 V CA 2.801 65.200 62.300 0.165 0.000 1.049 412 V CB -1.952 29.936 31.823 0.109 0.000 0.651 412 V HN 0.778 nan 8.190 nan 0.000 0.450 413 T N -0.969 113.674 114.554 0.148 0.000 2.567 413 T HA -0.436 3.914 4.350 -0.000 0.000 0.261 413 T C 1.833 176.628 174.700 0.160 0.000 1.123 413 T CA 2.628 64.806 62.100 0.129 0.000 1.166 413 T CB -0.911 68.031 68.868 0.123 0.000 0.860 413 T HN 0.432 nan 8.240 nan 0.000 0.436 414 Y N 2.643 122.972 120.300 0.048 0.000 2.373 414 Y HA 0.219 4.769 4.550 -0.000 0.000 0.293 414 Y C 2.173 178.073 175.900 -0.000 0.000 1.129 414 Y CA -0.032 58.065 58.100 -0.005 0.000 1.226 414 Y CB -0.643 37.858 38.460 0.069 0.000 1.000 414 Y HN 0.274 nan 8.280 nan 0.000 0.549 415 L N -0.222 121.067 121.223 0.109 0.000 2.465 415 L HA -0.142 4.198 4.340 -0.000 0.000 0.224 415 L C 2.320 179.199 176.870 0.016 0.000 1.145 415 L CA 0.805 55.743 54.840 0.164 0.000 0.834 415 L CB -0.609 41.530 42.059 0.134 0.000 0.944 415 L HN 0.203 nan 8.230 nan 0.000 0.451 416 N N 1.144 119.789 118.700 -0.092 0.000 2.120 416 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 416 N C -0.761 174.507 175.510 -0.404 0.000 1.024 416 N CA 1.327 54.251 53.050 -0.210 0.000 0.852 416 N CB -0.526 37.859 38.487 -0.171 0.000 1.003 416 N HN 0.193 nan 8.380 nan 0.000 0.424 417 P HA 0.008 nan 4.420 nan 0.000 0.234 417 P C 0.323 177.285 177.300 -0.564 0.000 1.167 417 P CA 0.829 63.590 63.100 -0.565 0.000 0.763 417 P CB -0.058 31.276 31.700 -0.611 0.000 0.835 418 F N -1.157 118.701 119.950 -0.154 0.000 2.399 418 F HA 0.201 4.728 4.527 -0.000 0.000 0.282 418 F C 2.032 177.764 175.800 -0.113 0.000 1.027 418 F CA 0.128 58.042 58.000 -0.144 0.000 1.333 418 F CB -1.292 37.587 39.000 -0.201 0.000 1.132 418 F HN -0.235 nan 8.300 nan 0.000 0.590 419 I N -0.977 119.639 120.570 0.076 0.000 3.251 419 I HA 0.489 4.659 4.170 -0.000 0.000 0.277 419 I C 0.748 176.855 176.117 -0.018 0.000 1.268 419 I CA 0.664 61.977 61.300 0.022 0.000 1.449 419 I CB -0.492 37.521 38.000 0.021 0.000 1.083 419 I HN 0.192 nan 8.210 nan 0.000 0.464 420 G N 1.305 110.058 108.800 -0.078 0.000 2.785 420 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 420 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 420 G C 0.067 174.922 174.900 -0.075 0.000 1.155 420 G CA -0.048 45.011 45.100 -0.068 0.000 0.760 420 G HN 0.416 nan 8.290 nan 0.000 0.624 421 H N 0.879 119.981 119.070 0.052 0.000 2.319 421 H HA -0.178 4.378 4.556 -0.000 0.000 0.299 421 H C 2.236 177.635 175.328 0.119 0.000 1.092 421 H CA 2.114 58.199 56.048 0.062 0.000 1.302 421 H CB -0.029 29.757 29.762 0.040 0.000 1.373 421 H HN 0.717 nan 8.280 nan 0.000 0.497 422 H N 1.682 120.833 119.070 0.134 0.000 2.289 422 H HA -0.116 4.440 4.556 -0.000 0.000 0.296 422 H C 1.696 177.054 175.328 0.049 0.000 1.091 422 H CA 1.831 57.925 56.048 0.076 0.000 1.274 422 H CB -0.270 29.526 29.762 0.057 0.000 1.364 422 H HN 0.223 nan 8.280 nan 0.000 0.490 423 N N -0.387 118.354 118.700 0.068 0.000 2.309 423 N HA -0.060 4.680 4.740 -0.000 0.000 0.182 423 N C 2.022 177.554 175.510 0.036 0.000 1.018 423 N CA 1.033 54.070 53.050 -0.022 0.000 0.876 423 N CB -0.596 37.867 38.487 -0.041 0.000 0.972 423 N HN 0.509 nan 8.380 nan 0.000 0.434 424 G N -0.002 108.834 108.800 0.060 0.000 2.443 424 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 424 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 424 G C 1.173 176.124 174.900 0.085 0.000 1.131 424 G CA 0.566 45.699 45.100 0.056 0.000 0.775 424 G HN 0.253 nan 8.290 nan 0.000 0.547 425 D N 0.558 121.032 120.400 0.123 0.000 2.120 425 D HA -0.011 4.629 4.640 -0.000 0.000 0.202 425 D C 2.628 178.986 176.300 0.096 0.000 0.972 425 D CA 0.299 54.369 54.000 0.116 0.000 0.837 425 D CB 0.067 40.950 40.800 0.138 0.000 0.989 425 D HN 0.294 nan 8.370 nan 0.000 0.469 426 I N 1.213 121.843 120.570 0.101 0.000 2.151 426 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 426 I C 2.554 178.699 176.117 0.047 0.000 1.080 426 I CA 0.801 62.140 61.300 0.065 0.000 1.339 426 I CB -0.314 37.705 38.000 0.032 0.000 1.039 426 I HN -0.115 nan 8.210 nan 0.000 0.409 427 V N 1.156 121.096 119.914 0.045 0.000 2.282 427 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 427 V C 2.587 178.709 176.094 0.047 0.000 1.057 427 V CA 2.354 64.680 62.300 0.043 0.000 1.032 427 V CB -1.528 30.325 31.823 0.050 0.000 0.645 427 V HN 0.615 nan 8.190 nan 0.000 0.447 428 G N -0.195 108.638 108.800 0.055 0.000 2.422 428 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 428 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 428 G C 1.623 176.548 174.900 0.042 0.000 1.140 428 G CA 0.557 45.687 45.100 0.051 0.000 0.775 428 G HN 0.434 nan 8.290 nan 0.000 0.545 429 K N 0.527 120.953 120.400 0.043 0.000 1.984 429 K HA 0.032 4.352 4.320 -0.000 0.000 0.209 429 K C 2.424 179.041 176.600 0.030 0.000 1.046 429 K CA 0.522 56.831 56.287 0.036 0.000 0.934 429 K CB -0.679 31.846 32.500 0.042 0.000 0.717 429 K HN 0.206 nan 8.250 nan 0.000 0.438 430 I N 1.934 122.522 120.570 0.029 0.000 2.113 430 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 430 I C 2.660 178.790 176.117 0.021 0.000 1.064 430 I CA 1.245 62.559 61.300 0.023 0.000 1.320 430 I CB -1.609 36.404 38.000 0.021 0.000 1.028 430 I HN 0.112 nan 8.210 nan 0.000 0.406 431 C N 0.938 120.252 119.300 0.024 0.000 2.413 431 C HA -0.104 4.356 4.460 -0.000 0.000 0.276 431 C C 3.175 178.176 174.990 0.019 0.000 1.248 431 C CA 0.719 59.751 59.018 0.022 0.000 1.742 431 C CB -1.451 26.306 27.740 0.027 0.000 2.017 431 C HN 0.625 nan 8.230 nan 0.000 0.481 432 A N 0.546 123.379 122.820 0.020 0.000 1.877 432 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 432 A C 1.979 179.571 177.584 0.014 0.000 1.186 432 A CA 2.070 54.117 52.037 0.016 0.000 0.620 432 A CB -0.558 18.453 19.000 0.018 0.000 0.822 432 A HN 0.572 nan 8.150 nan 0.000 0.443 433 E N -0.449 119.760 120.200 0.015 0.000 2.007 433 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 433 E C 2.445 179.051 176.600 0.011 0.000 0.999 433 E CA 2.347 58.755 56.400 0.013 0.000 0.811 433 E CB -0.418 29.291 29.700 0.015 0.000 0.762 433 E HN 0.776 nan 8.360 nan 0.000 0.450 434 T N -3.103 111.458 114.554 0.012 0.000 2.564 434 T HA 0.020 4.370 4.350 -0.000 0.000 0.259 434 T C 1.544 176.250 174.700 0.010 0.000 1.087 434 T CA 1.108 63.214 62.100 0.010 0.000 1.184 434 T CB -0.572 68.302 68.868 0.011 0.000 0.864 434 T HN 0.415 nan 8.240 nan 0.000 0.403 435 G N 1.105 109.911 108.800 0.011 0.000 2.247 435 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.111 435 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.111 435 G C -0.288 174.619 174.900 0.012 0.000 1.045 435 G CA -0.273 44.834 45.100 0.011 0.000 0.715 435 G HN 0.739 nan 8.290 nan 0.000 0.485 436 K N 0.185 120.593 120.400 0.013 0.000 2.280 436 K HA 0.782 5.102 4.320 -0.000 0.000 0.234 436 K C 0.599 177.208 176.600 0.015 0.000 1.028 436 K CA -0.244 56.050 56.287 0.012 0.000 0.882 436 K CB 1.472 33.978 32.500 0.011 0.000 1.194 436 K HN 0.383 nan 8.250 nan 0.000 0.458 437 S N -0.766 114.941 115.700 0.012 0.000 2.654 437 S HA 0.142 4.612 4.470 -0.000 0.000 0.283 437 S C 1.216 175.826 174.600 0.017 0.000 1.180 437 S CA -0.918 57.288 58.200 0.011 0.000 1.021 437 S CB 1.411 64.609 63.200 -0.003 0.000 1.018 437 S HN 0.299 nan 8.310 nan 0.000 0.532 438 V N 1.320 121.252 119.914 0.031 0.000 2.636 438 V HA -0.207 3.913 4.120 -0.000 0.000 0.258 438 V C 2.676 178.809 176.094 0.065 0.000 1.092 438 V CA 2.335 64.673 62.300 0.062 0.000 1.110 438 V CB -1.385 30.503 31.823 0.109 0.000 0.685 438 V HN 0.905 nan 8.190 nan 0.000 0.481 439 R N 1.379 121.896 120.500 0.029 0.000 2.089 439 R HA -0.166 4.174 4.340 -0.000 0.000 0.222 439 R C 2.499 178.809 176.300 0.017 0.000 1.151 439 R CA 2.074 58.188 56.100 0.024 0.000 0.908 439 R CB -0.698 29.578 30.300 -0.040 0.000 0.813 439 R HN 0.696 nan 8.270 nan 0.000 0.440 440 E N -0.052 120.150 120.200 0.002 0.000 2.187 440 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 440 E C 1.872 178.477 176.600 0.008 0.000 1.004 440 E CA 1.728 58.130 56.400 0.002 0.000 0.813 440 E CB -0.474 29.226 29.700 -0.001 0.000 0.736 440 E HN 0.245 nan 8.360 nan 0.000 0.468 441 V N 1.631 121.555 119.914 0.016 0.000 2.244 441 V HA -0.213 3.907 4.120 -0.000 0.000 0.244 441 V C 2.518 178.623 176.094 0.018 0.000 1.042 441 V CA 1.549 63.860 62.300 0.018 0.000 1.006 441 V CB -0.286 31.552 31.823 0.025 0.000 0.641 441 V HN 0.169 nan 8.190 nan 0.000 0.446 442 V N -0.240 119.691 119.914 0.028 0.000 2.688 442 V HA -0.218 3.902 4.120 -0.000 0.000 0.256 442 V C 2.115 178.215 176.094 0.009 0.000 1.084 442 V CA 1.633 63.947 62.300 0.024 0.000 1.103 442 V CB -0.489 31.359 31.823 0.043 0.000 0.688 442 V HN 0.422 nan 8.190 nan 0.000 0.480 443 L N 1.048 122.277 121.223 0.009 0.000 1.947 443 L HA -0.147 4.192 4.340 -0.000 0.000 0.211 443 L C 2.717 179.585 176.870 -0.004 0.000 1.098 443 L CA 2.430 57.270 54.840 -0.000 0.000 0.767 443 L CB -0.814 41.244 42.059 -0.001 0.000 0.891 443 L HN 0.539 nan 8.230 nan 0.000 0.436 444 E N -0.615 119.584 120.200 -0.002 0.000 2.097 444 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 444 E C 1.314 177.912 176.600 -0.005 0.000 1.000 444 E CA 1.098 57.495 56.400 -0.004 0.000 0.804 444 E CB -0.509 29.190 29.700 -0.002 0.000 0.740 444 E HN 0.149 nan 8.360 nan 0.000 0.454 445 R N 2.209 122.708 120.500 -0.003 0.000 4.576 445 R HA 0.100 4.440 4.340 -0.000 0.000 0.185 445 R C -0.281 176.014 176.300 -0.009 0.000 1.837 445 R CA 0.408 56.505 56.100 -0.005 0.000 1.520 445 R CB -0.977 29.322 30.300 -0.001 0.000 1.403 445 R HN 0.320 nan 8.270 nan 0.000 0.831 446 G N 3.122 111.915 108.800 -0.011 0.000 2.775 446 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.298 446 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.298 446 G C 0.504 175.393 174.900 -0.018 0.000 0.415 446 G CA -0.145 44.946 45.100 -0.015 0.000 1.178 446 G HN 0.459 nan 8.290 nan 0.000 0.205 447 L N 2.004 123.216 121.223 -0.019 0.000 2.463 447 L HA 0.447 4.787 4.340 -0.000 0.000 0.208 447 L C 0.456 177.308 176.870 -0.030 0.000 1.082 447 L CA 0.711 55.539 54.840 -0.020 0.000 0.997 447 L CB -0.490 41.562 42.059 -0.011 0.000 1.953 447 L HN 0.413 nan 8.230 nan 0.000 0.499 448 L N -0.436 120.767 121.223 -0.034 0.000 2.279 448 L HA 0.549 4.889 4.340 -0.000 0.000 0.262 448 L C 0.363 177.201 176.870 -0.054 0.000 1.019 448 L CA -0.290 54.515 54.840 -0.059 0.000 0.823 448 L CB 1.738 43.750 42.059 -0.078 0.000 1.358 448 L HN 0.268 nan 8.230 nan 0.000 0.432 449 T N -3.342 111.168 114.554 -0.073 0.000 2.943 449 T HA 0.332 4.682 4.350 -0.000 0.000 0.284 449 T C 0.838 175.504 174.700 -0.058 0.000 1.015 449 T CA -0.587 61.477 62.100 -0.060 0.000 1.042 449 T CB 1.275 70.103 68.868 -0.065 0.000 1.055 449 T HN 0.492 nan 8.240 nan 0.000 0.500 450 E N 0.977 121.152 120.200 -0.043 0.000 2.065 450 E HA -0.218 4.132 4.350 -0.000 0.000 0.201 450 E C 2.359 178.932 176.600 -0.046 0.000 1.016 450 E CA 1.882 58.260 56.400 -0.036 0.000 0.818 450 E CB -0.860 28.822 29.700 -0.029 0.000 0.749 450 E HN 0.841 nan 8.360 nan 0.000 0.453 451 A N 1.352 124.139 122.820 -0.056 0.000 1.841 451 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 451 A C 2.081 179.604 177.584 -0.102 0.000 1.199 451 A CA 1.998 53.995 52.037 -0.066 0.000 0.621 451 A CB -0.791 18.171 19.000 -0.064 0.000 0.835 451 A HN 0.287 nan 8.150 nan 0.000 0.445 452 E N -0.928 119.192 120.200 -0.133 0.000 2.068 452 E HA -0.278 4.072 4.350 -0.000 0.000 0.207 452 E C 1.932 178.389 176.600 -0.239 0.000 1.032 452 E CA 1.563 57.834 56.400 -0.215 0.000 0.839 452 E CB -0.379 29.186 29.700 -0.224 0.000 0.758 452 E HN 0.400 nan 8.360 nan 0.000 0.457 453 L N 1.428 122.559 121.223 -0.154 0.000 2.042 453 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 453 L C 1.778 178.613 176.870 -0.057 0.000 1.076 453 L CA 2.313 57.095 54.840 -0.096 0.000 0.749 453 L CB -0.571 41.503 42.059 0.025 0.000 0.893 453 L HN 0.225 nan 8.230 nan 0.000 0.432 454 D N -3.324 117.057 120.400 -0.031 0.000 2.349 454 D HA -0.106 4.533 4.640 -0.000 0.000 0.215 454 D C 1.186 177.467 176.300 -0.032 0.000 1.016 454 D CA 0.307 54.316 54.000 0.016 0.000 0.870 454 D CB -0.392 40.412 40.800 0.006 0.000 0.917 454 D HN 0.224 nan 8.370 nan 0.000 0.524 455 D N -0.033 120.299 120.400 -0.113 0.000 2.378 455 D HA 0.092 4.732 4.640 -0.000 0.000 0.227 455 D C 0.020 176.242 176.300 -0.130 0.000 1.012 455 D CA 0.394 54.323 54.000 -0.118 0.000 0.905 455 D CB 0.381 41.085 40.800 -0.160 0.000 0.895 455 D HN 0.321 nan 8.370 nan 0.000 0.532 456 I N -1.294 119.158 120.570 -0.197 0.000 2.724 456 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 456 I C -1.485 174.409 176.117 -0.371 0.000 1.388 456 I CA -0.412 60.779 61.300 -0.182 0.000 1.081 456 I CB 0.919 38.805 38.000 -0.191 0.000 1.368 456 I HN -0.245 nan 8.210 nan 0.000 0.429 457 F N 3.651 123.717 119.950 0.193 0.000 3.430 457 F HA 0.177 4.703 4.527 -0.000 0.000 0.379 457 F C 0.481 176.427 175.800 0.243 0.000 1.157 457 F CA 0.136 58.290 58.000 0.257 0.000 0.700 457 F CB -0.435 38.745 39.000 0.300 0.000 1.878 457 F HN 0.432 nan 8.300 nan 0.000 0.454 458 S N 1.730 117.623 115.700 0.322 0.000 2.592 458 S HA 0.733 5.203 4.470 -0.000 0.000 0.305 458 S C -0.536 174.149 174.600 0.143 0.000 1.118 458 S CA -0.051 58.276 58.200 0.213 0.000 1.075 458 S CB 0.130 63.430 63.200 0.167 0.000 1.107 458 S HN 0.152 nan 8.310 nan 0.000 0.503 459 V N 0.000 119.987 119.914 0.122 0.000 2.409 459 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 459 V CA 0.000 62.345 62.300 0.074 0.000 1.235 459 V CB 0.000 31.858 31.823 0.058 0.000 1.184 459 V HN 0.000 nan 8.190 nan 0.000 0.556