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 2gdq_1_A DATA FIRST_RESID 3 DATA SEQUENCE LVKIVRIETF PLFHRLEKPY GDANGFKRYR TCYLIRIITE SGIDGWGECV DATA SEQUENCE DWLPALHVGF TKRIIPFLLG KQAGSRLSLV RTIQKWHQRA ASAVSMALTE DATA SEQUENCE IAAKAADCSV CELWGGRYRE EIPVYASFQS YSDSPQWISR SVSNVEAQLK DATA SEQUENCE KGFEQIKVKI GGTSFKEDVR HINALQHTAG SSITMILDAN QSYDAAAAFK DATA SEQUENCE WERYFSEWTN IGWLEEPLPF DQPQDYAMLR SRLSVPVAGG ENMKGPAQYV DATA SEQUENCE PLLSQRCLDI IQPDVMHVNG IDEFRDCLQL ARYFGVRASA HAYDGSLSRL DATA SEQUENCE YALFAQACLP PWSKMKNDHI EPIEWDVMEN PFTDLVSLQP SKGMVHIPKG DATA SEQUENCE KGIGTEINME IVNRYKWDGS AYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.871 176.870 0.001 0.000 1.165 3 L CA 0.000 54.841 54.840 0.002 0.000 0.813 3 L CB 0.000 42.062 42.059 0.004 0.000 0.961 4 V N -1.426 118.489 119.914 0.001 0.000 3.319 4 V HA 0.356 4.481 4.120 0.009 0.000 0.317 4 V C 0.768 176.858 176.094 -0.007 0.000 1.411 4 V CA -0.178 62.122 62.300 0.001 0.000 1.112 4 V CB -0.105 31.723 31.823 0.008 0.000 1.031 4 V HN 0.374 nan 8.190 nan 0.000 0.448 5 K N 1.701 122.095 120.400 -0.011 0.000 2.484 5 K HA 0.224 4.549 4.320 0.009 0.000 0.280 5 K C -0.150 176.436 176.600 -0.024 0.000 1.013 5 K CA -0.186 56.089 56.287 -0.021 0.000 1.029 5 K CB 0.335 32.823 32.500 -0.021 0.000 0.902 5 K HN 0.532 nan 8.250 nan 0.000 0.481 6 I N 6.018 126.569 120.570 -0.033 0.000 2.517 6 I HA -0.075 4.100 4.170 0.009 0.000 0.285 6 I C 1.227 177.323 176.117 -0.035 0.000 1.106 6 I CA -0.228 61.052 61.300 -0.034 0.000 1.402 6 I CB 0.965 38.941 38.000 -0.040 0.000 1.399 6 I HN 0.601 nan 8.210 nan 0.000 0.535 7 V N 2.759 122.654 119.914 -0.031 0.000 3.455 7 V HA 0.386 4.511 4.120 0.009 0.000 0.250 7 V C 0.696 176.771 176.094 -0.031 0.000 1.230 7 V CA 0.022 62.305 62.300 -0.029 0.000 1.105 7 V CB 0.019 31.829 31.823 -0.023 0.000 0.850 7 V HN 0.785 nan 8.190 nan 0.000 0.461 8 R N -0.373 120.105 120.500 -0.036 0.000 2.604 8 R HA 0.757 5.102 4.340 0.009 0.000 0.270 8 R C -1.989 174.276 176.300 -0.057 0.000 1.052 8 R CA -0.588 55.486 56.100 -0.043 0.000 0.902 8 R CB 2.375 32.648 30.300 -0.044 0.000 1.233 8 R HN 0.355 nan 8.270 nan 0.000 0.455 9 I N 2.567 123.100 120.570 -0.062 0.000 2.478 9 I HA 0.318 4.494 4.170 0.009 0.000 0.287 9 I C -0.634 175.405 176.117 -0.130 0.000 1.042 9 I CA -0.672 60.579 61.300 -0.083 0.000 1.067 9 I CB 2.270 40.253 38.000 -0.028 0.000 1.233 9 I HN 0.515 nan 8.210 nan 0.000 0.431 10 E N 3.911 123.993 120.200 -0.196 0.000 2.204 10 E HA 0.505 4.860 4.350 0.009 0.000 0.276 10 E C -0.582 175.720 176.600 -0.497 0.000 0.974 10 E CA -0.645 55.552 56.400 -0.338 0.000 0.815 10 E CB 2.102 31.623 29.700 -0.299 0.000 1.119 10 E HN 0.612 nan 8.360 nan 0.000 0.393 11 T N -0.801 113.335 114.554 -0.696 0.000 2.863 11 T HA 0.620 4.975 4.350 0.009 0.000 0.285 11 T C -0.664 173.435 174.700 -1.001 0.000 1.009 11 T CA -0.786 60.931 62.100 -0.637 0.000 0.989 11 T CB 0.478 69.207 68.868 -0.232 0.000 1.004 11 T HN 0.313 nan 8.240 nan 0.000 0.455 12 F N 2.546 122.239 119.950 -0.428 0.000 2.769 12 F HA 0.363 4.899 4.527 0.016 0.000 0.358 12 F C -2.471 173.040 175.800 -0.482 0.000 1.285 12 F CA -2.279 55.545 58.000 -0.293 0.000 1.199 12 F CB 1.442 40.401 39.000 -0.068 0.000 1.558 12 F HN 0.353 nan 8.300 nan 0.000 0.583 13 P HA 0.159 nan 4.420 nan 0.000 0.268 13 P C -0.605 176.760 177.300 0.108 0.000 1.204 13 P CA 0.346 63.340 63.100 -0.176 0.000 0.768 13 P CB 1.494 33.273 31.700 0.131 0.000 0.842 14 L N 3.462 124.727 121.223 0.071 0.000 2.388 14 L HA 0.644 4.990 4.340 0.009 0.000 0.264 14 L C -0.421 176.635 176.870 0.309 0.000 0.998 14 L CA -0.919 54.031 54.840 0.184 0.000 0.817 14 L CB 2.036 44.043 42.059 -0.087 0.000 1.338 14 L HN 0.293 nan 8.230 nan 0.000 0.414 15 F N 1.751 121.958 119.950 0.428 0.000 2.596 15 F HA 0.478 5.016 4.527 0.019 0.000 0.311 15 F C -1.082 175.019 175.800 0.503 0.000 1.116 15 F CA -0.318 57.897 58.000 0.358 0.000 0.957 15 F CB 1.634 40.758 39.000 0.207 0.000 1.250 15 F HN 0.469 nan 8.300 nan 0.000 0.444 16 H N 5.825 124.564 119.070 -0.551 0.000 3.018 16 H HA 0.328 4.889 4.556 0.008 0.000 0.334 16 H C -1.126 173.837 175.328 -0.609 0.000 0.983 16 H CA -0.807 54.987 56.048 -0.424 0.000 1.363 16 H CB 1.409 30.836 29.762 -0.558 0.000 1.668 16 H HN 0.850 nan 8.280 nan 0.000 0.513 17 R N 5.622 125.662 120.500 -0.768 0.000 2.401 17 R HA 0.176 4.521 4.340 0.009 0.000 0.299 17 R C -0.188 175.698 176.300 -0.690 0.000 1.064 17 R CA -0.438 55.374 56.100 -0.480 0.000 1.000 17 R CB 0.367 30.633 30.300 -0.058 0.000 0.973 17 R HN 0.541 nan 8.270 nan 0.000 0.438 18 L N 4.590 125.565 121.223 -0.412 0.000 2.453 18 L HA -0.006 4.339 4.340 0.009 0.000 0.272 18 L C 1.493 178.267 176.870 -0.160 0.000 1.182 18 L CA 0.133 54.804 54.840 -0.281 0.000 0.858 18 L CB 0.812 42.708 42.059 -0.271 0.000 1.120 18 L HN 0.746 nan 8.230 nan 0.000 0.474 19 E N 1.738 121.902 120.200 -0.060 0.000 2.051 19 E HA -0.100 4.255 4.350 0.009 0.000 0.192 19 E C -0.091 176.500 176.600 -0.015 0.000 0.991 19 E CA 1.431 57.825 56.400 -0.009 0.000 0.799 19 E CB 0.204 29.932 29.700 0.046 0.000 0.748 19 E HN 0.424 nan 8.360 nan 0.000 0.449 20 K N 0.750 121.147 120.400 -0.005 0.000 2.502 20 K HA 0.315 4.640 4.320 0.009 0.000 0.254 20 K C -2.704 173.847 176.600 -0.082 0.000 0.947 20 K CA -2.073 54.204 56.287 -0.017 0.000 0.834 20 K CB 2.190 34.718 32.500 0.047 0.000 1.112 20 K HN -0.140 nan 8.250 nan 0.000 0.427 21 P HA -0.010 nan 4.420 nan 0.000 0.269 21 P C -1.379 175.830 177.300 -0.151 0.000 1.215 21 P CA 0.111 63.041 63.100 -0.284 0.000 0.780 21 P CB 0.220 31.770 31.700 -0.251 0.000 0.898 22 Y N -1.229 119.127 120.300 0.094 0.000 2.625 22 Y HA 0.864 5.420 4.550 0.010 0.000 0.338 22 Y C 0.122 176.196 175.900 0.290 0.000 1.123 22 Y CA -1.102 57.115 58.100 0.195 0.000 1.046 22 Y CB 1.066 39.611 38.460 0.142 0.000 1.299 22 Y HN 0.638 nan 8.280 nan 0.000 0.464 23 G N 0.248 109.390 108.800 0.571 0.000 2.588 23 G HA2 0.505 4.470 3.960 0.009 0.000 0.281 23 G HA3 0.505 4.470 3.960 0.009 0.000 0.281 23 G C -2.032 172.991 174.900 0.206 0.000 1.223 23 G CA -0.160 45.133 45.100 0.321 0.000 0.871 23 G HN 0.934 nan 8.290 nan 0.000 0.492 24 D N -2.344 118.120 120.400 0.105 0.000 2.958 24 D HA 0.610 5.256 4.640 0.009 0.000 0.306 24 D C 1.217 177.551 176.300 0.056 0.000 1.226 24 D CA 0.368 54.454 54.000 0.145 0.000 1.032 24 D CB 0.742 41.545 40.800 0.005 0.000 1.400 24 D HN 0.898 nan 8.370 nan 0.000 0.587 25 A N -0.741 122.097 122.820 0.030 0.000 2.168 25 A HA -0.074 4.252 4.320 0.009 0.000 0.215 25 A C 1.342 178.825 177.584 -0.168 0.000 1.152 25 A CA 0.826 52.797 52.037 -0.111 0.000 0.716 25 A CB -0.868 18.079 19.000 -0.088 0.000 0.794 25 A HN 0.468 nan 8.150 nan 0.000 0.465 26 N N -0.157 118.466 118.700 -0.129 0.000 2.467 26 N HA 0.218 4.964 4.740 0.009 0.000 0.184 26 N C 0.875 176.281 175.510 -0.174 0.000 1.106 26 N CA 1.139 54.115 53.050 -0.124 0.000 0.892 26 N CB 0.360 38.803 38.487 -0.072 0.000 0.969 26 N HN 0.619 nan 8.380 nan 0.000 0.454 27 G N -0.036 108.597 108.800 -0.278 0.000 2.331 27 G HA2 -0.043 3.922 3.960 0.009 0.000 0.402 27 G HA3 -0.043 3.922 3.960 0.009 0.000 0.402 27 G C -1.594 173.080 174.900 -0.377 0.000 1.275 27 G CA -1.004 43.854 45.100 -0.403 0.000 1.003 27 G HN -0.017 nan 8.290 nan 0.000 0.500 28 F N 1.436 121.350 119.950 -0.061 0.000 2.404 28 F HA 0.561 5.093 4.527 0.008 0.000 0.345 28 F C 1.133 176.862 175.800 -0.117 0.000 1.110 28 F CA -0.423 57.537 58.000 -0.067 0.000 1.130 28 F CB 1.559 40.517 39.000 -0.070 0.000 1.129 28 F HN 0.298 nan 8.300 nan 0.000 0.500 29 K N 3.660 124.077 120.400 0.029 0.000 2.322 29 K HA 0.264 4.589 4.320 0.009 0.000 0.283 29 K C 0.810 177.229 176.600 -0.303 0.000 1.042 29 K CA -0.416 55.758 56.287 -0.189 0.000 0.958 29 K CB 1.063 33.455 32.500 -0.181 0.000 0.984 29 K HN 0.505 nan 8.250 nan 0.000 0.473 30 R N 1.790 122.072 120.500 -0.365 0.000 2.279 30 R HA 0.091 4.436 4.340 0.009 0.000 0.195 30 R C 0.019 176.195 176.300 -0.206 0.000 0.905 30 R CA 0.448 56.414 56.100 -0.224 0.000 1.044 30 R CB 0.268 30.570 30.300 0.003 0.000 1.056 30 R HN 0.697 nan 8.270 nan 0.000 0.535 31 Y N -1.825 118.369 120.300 -0.176 0.000 2.670 31 Y HA 0.680 5.239 4.550 0.016 0.000 0.334 31 Y C -0.701 175.067 175.900 -0.220 0.000 1.185 31 Y CA -1.647 56.252 58.100 -0.334 0.000 1.053 31 Y CB 0.891 39.024 38.460 -0.545 0.000 1.298 31 Y HN -0.399 nan 8.280 nan 0.000 0.459 32 R N 0.987 121.488 120.500 0.002 0.000 2.740 32 R HA 0.720 5.065 4.340 0.009 0.000 0.282 32 R C -0.905 175.580 176.300 0.307 0.000 0.969 32 R CA -0.567 55.641 56.100 0.180 0.000 0.918 32 R CB 1.798 32.204 30.300 0.177 0.000 1.175 32 R HN 1.033 nan 8.270 nan 0.000 0.464 33 T N -2.734 112.006 114.554 0.311 0.000 2.901 33 T HA 0.655 5.011 4.350 0.009 0.000 0.293 33 T C -0.600 174.026 174.700 -0.122 0.000 1.084 33 T CA -0.735 61.449 62.100 0.140 0.000 1.008 33 T CB 1.928 70.882 68.868 0.143 0.000 1.170 33 T HN 0.659 nan 8.240 nan 0.000 0.509 34 C N 1.509 120.602 119.300 -0.346 0.000 3.082 34 C HA 0.774 5.239 4.460 0.009 0.000 0.324 34 C C -2.161 172.758 174.990 -0.118 0.000 1.210 34 C CA -0.768 58.026 59.018 -0.373 0.000 1.366 34 C CB 0.650 27.805 27.740 -0.975 0.000 1.756 34 C HN 1.055 nan 8.230 nan 0.000 0.485 35 Y N 5.298 125.535 120.300 -0.105 0.000 2.349 35 Y HA 0.676 5.226 4.550 -0.001 0.000 0.324 35 Y C -0.895 175.009 175.900 0.006 0.000 1.005 35 Y CA -0.639 57.445 58.100 -0.027 0.000 1.240 35 Y CB 0.827 39.292 38.460 0.008 0.000 1.117 35 Y HN 0.709 nan 8.280 nan 0.000 0.463 36 L N 7.368 128.580 121.223 -0.018 0.000 2.334 36 L HA 0.617 4.962 4.340 0.009 0.000 0.275 36 L C -0.302 176.674 176.870 0.177 0.000 1.036 36 L CA -1.120 53.830 54.840 0.183 0.000 0.807 36 L CB 1.638 43.865 42.059 0.280 0.000 1.231 36 L HN 0.625 nan 8.230 nan 0.000 0.438 37 I N -0.004 120.676 120.570 0.184 0.000 2.646 37 I HA 0.614 4.789 4.170 0.009 0.000 0.299 37 I C -0.704 175.338 176.117 -0.125 0.000 1.036 37 I CA -0.816 60.485 61.300 0.002 0.000 1.074 37 I CB 2.226 40.138 38.000 -0.146 0.000 1.258 37 I HN 0.628 nan 8.210 nan 0.000 0.430 38 R N 6.437 126.729 120.500 -0.347 0.000 2.435 38 R HA 0.588 4.933 4.340 0.009 0.000 0.308 38 R C -1.659 174.419 176.300 -0.370 0.000 0.975 38 R CA -0.608 55.037 56.100 -0.758 0.000 0.867 38 R CB 1.349 30.945 30.300 -1.174 0.000 1.171 38 R HN 0.811 nan 8.270 nan 0.000 0.470 39 I N 6.287 126.695 120.570 -0.270 0.000 2.342 39 I HA 0.259 4.435 4.170 0.009 0.000 0.291 39 I C -0.231 175.809 176.117 -0.128 0.000 1.010 39 I CA -0.686 60.532 61.300 -0.136 0.000 1.308 39 I CB 1.352 39.320 38.000 -0.053 0.000 1.400 39 I HN 0.476 nan 8.210 nan 0.000 0.488 40 I N 5.592 126.106 120.570 -0.094 0.000 2.378 40 I HA 0.283 4.458 4.170 0.009 0.000 0.291 40 I C 0.616 176.709 176.117 -0.040 0.000 0.992 40 I CA -0.240 61.020 61.300 -0.067 0.000 1.154 40 I CB 1.921 39.884 38.000 -0.061 0.000 1.315 40 I HN 0.565 nan 8.210 nan 0.000 0.448 41 T N 0.240 114.779 114.554 -0.026 0.000 2.912 41 T HA 0.357 4.713 4.350 0.009 0.000 0.280 41 T C 0.888 175.580 174.700 -0.013 0.000 0.989 41 T CA -0.625 61.465 62.100 -0.017 0.000 0.995 41 T CB 1.281 70.144 68.868 -0.008 0.000 1.077 41 T HN 0.627 nan 8.240 nan 0.000 0.531 42 E N 0.472 120.666 120.200 -0.011 0.000 2.130 42 E HA -0.165 4.191 4.350 0.009 0.000 0.196 42 E C 2.150 178.748 176.600 -0.004 0.000 0.998 42 E CA 1.706 58.101 56.400 -0.009 0.000 0.806 42 E CB -0.179 29.517 29.700 -0.008 0.000 0.738 42 E HN 0.819 nan 8.360 nan 0.000 0.459 43 S N -1.280 114.419 115.700 -0.002 0.000 2.562 43 S HA 0.131 4.607 4.470 0.009 0.000 0.221 43 S C 1.586 176.189 174.600 0.004 0.000 0.975 43 S CA 0.529 58.730 58.200 0.002 0.000 0.918 43 S CB 0.619 63.822 63.200 0.004 0.000 0.772 43 S HN 0.401 nan 8.310 nan 0.000 0.531 44 G N 1.084 109.886 108.800 0.002 0.000 2.217 44 G HA2 -0.240 3.725 3.960 0.009 0.000 0.246 44 G HA3 -0.240 3.725 3.960 0.009 0.000 0.246 44 G C 0.072 174.978 174.900 0.010 0.000 0.990 44 G CA -0.016 45.087 45.100 0.006 0.000 0.627 44 G HN 0.575 nan 8.290 nan 0.000 0.522 45 I N 2.880 123.457 120.570 0.010 0.000 2.683 45 I HA 0.326 4.501 4.170 0.009 0.000 0.286 45 I C 0.401 176.524 176.117 0.009 0.000 1.175 45 I CA 0.327 61.638 61.300 0.018 0.000 1.429 45 I CB 0.468 38.479 38.000 0.019 0.000 1.371 45 I HN 0.402 nan 8.210 nan 0.000 0.569 46 D N 4.860 125.271 120.400 0.018 0.000 2.423 46 D HA 0.775 5.420 4.640 0.009 0.000 0.235 46 D C -0.446 175.860 176.300 0.011 0.000 1.011 46 D CA -0.699 53.288 54.000 -0.021 0.000 0.963 46 D CB 1.988 42.749 40.800 -0.065 0.000 1.349 46 D HN 0.587 nan 8.370 nan 0.000 0.508 47 G N -1.255 107.510 108.800 -0.059 0.000 2.704 47 G HA2 0.506 4.471 3.960 0.009 0.000 0.293 47 G HA3 0.506 4.471 3.960 0.009 0.000 0.293 47 G C -2.007 172.844 174.900 -0.081 0.000 1.421 47 G CA -1.104 44.024 45.100 0.048 0.000 0.870 47 G HN 0.316 nan 8.290 nan 0.000 0.492 48 W N -0.169 121.194 121.300 0.104 0.000 2.570 48 W HA 0.710 5.375 4.660 0.008 0.000 0.337 48 W C 0.474 177.052 176.519 0.098 0.000 1.067 48 W CA -0.135 57.266 57.345 0.094 0.000 1.229 48 W CB 2.664 32.169 29.460 0.075 0.000 1.355 48 W HN 0.803 nan 8.180 nan 0.000 0.555 49 G N 0.715 109.703 108.800 0.314 0.000 2.642 49 G HA2 0.613 4.578 3.960 0.009 0.000 0.293 49 G HA3 0.613 4.578 3.960 0.009 0.000 0.293 49 G C -2.015 173.011 174.900 0.210 0.000 1.341 49 G CA -0.718 44.501 45.100 0.198 0.000 0.916 49 G HN 0.390 nan 8.290 nan 0.000 0.474 50 E N -1.273 119.017 120.200 0.149 0.000 2.292 50 E HA 0.598 4.953 4.350 0.009 0.000 0.272 50 E C -0.575 176.103 176.600 0.131 0.000 0.881 50 E CA -0.855 55.625 56.400 0.134 0.000 0.754 50 E CB 1.976 31.723 29.700 0.079 0.000 1.201 50 E HN 0.872 nan 8.360 nan 0.000 0.425 51 C N 0.542 119.943 119.300 0.167 0.000 3.236 51 C HA 0.898 5.363 4.460 0.009 0.000 0.312 51 C C -1.031 174.051 174.990 0.154 0.000 1.374 51 C CA -0.740 58.371 59.018 0.156 0.000 1.455 51 C CB 0.701 28.548 27.740 0.178 0.000 1.834 51 C HN 0.451 nan 8.230 nan 0.000 0.460 52 V N 1.809 121.812 119.914 0.148 0.000 2.569 52 V HA 0.787 4.912 4.120 0.009 0.000 0.301 52 V C -1.084 175.122 176.094 0.187 0.000 1.044 52 V CA 0.345 62.738 62.300 0.156 0.000 0.874 52 V CB 1.480 33.390 31.823 0.145 0.000 1.002 52 V HN 1.090 nan 8.190 nan 0.000 0.424 53 D N 1.736 122.253 120.400 0.196 0.000 2.725 53 D HA 0.187 4.832 4.640 0.009 0.000 0.292 53 D C -1.573 174.893 176.300 0.277 0.000 1.288 53 D CA -0.576 53.571 54.000 0.245 0.000 0.784 53 D CB 1.575 42.519 40.800 0.240 0.000 1.308 53 D HN 0.408 nan 8.370 nan 0.000 0.429 54 W N 2.911 124.292 121.300 0.136 0.000 2.505 54 W HA 0.152 4.825 4.660 0.022 0.000 0.332 54 W C 0.783 177.309 176.519 0.013 0.000 1.434 54 W CA 0.182 57.596 57.345 0.114 0.000 1.320 54 W CB -0.012 29.488 29.460 0.067 0.000 1.363 54 W HN 0.376 nan 8.180 nan 0.000 0.565 55 L N 8.395 129.289 121.223 -0.548 0.000 2.046 55 L HA -0.137 4.208 4.340 0.009 0.000 0.208 55 L C -0.290 176.117 176.870 -0.771 0.000 1.077 55 L CA 0.976 55.411 54.840 -0.675 0.000 0.747 55 L CB -1.833 39.552 42.059 -1.122 0.000 0.896 55 L HN 0.334 nan 8.230 nan 0.000 0.432 56 P HA -0.213 nan 4.420 nan 0.000 0.216 56 P C 1.408 178.502 177.300 -0.344 0.000 1.153 56 P CA 1.964 64.684 63.100 -0.634 0.000 0.858 56 P CB 0.018 31.110 31.700 -1.013 0.000 0.789 57 A N -1.253 121.338 122.820 -0.383 0.000 1.930 57 A HA -0.101 4.224 4.320 0.009 0.000 0.215 57 A C 2.100 179.712 177.584 0.047 0.000 1.176 57 A CA 1.004 53.059 52.037 0.030 0.000 0.632 57 A CB -1.539 17.654 19.000 0.321 0.000 0.819 57 A HN 0.118 nan 8.150 nan 0.000 0.445 58 L N -0.703 120.521 121.223 0.001 0.000 2.017 58 L HA -0.161 4.184 4.340 0.009 0.000 0.208 58 L C 2.311 179.142 176.870 -0.064 0.000 1.073 58 L CA 2.713 57.516 54.840 -0.062 0.000 0.745 58 L CB -0.891 41.067 42.059 -0.168 0.000 0.894 58 L HN 0.599 nan 8.230 nan 0.000 0.432 59 H N -1.602 117.441 119.070 -0.045 0.000 2.353 59 H HA -0.140 4.406 4.556 -0.016 0.000 0.300 59 H C 2.252 177.668 175.328 0.147 0.000 1.090 59 H CA 2.014 58.172 56.048 0.184 0.000 1.327 59 H CB -0.299 29.673 29.762 0.350 0.000 1.383 59 H HN 0.195 nan 8.280 nan 0.000 0.508 60 V N -0.088 119.855 119.914 0.049 0.000 2.515 60 V HA -0.127 3.999 4.120 0.009 0.000 0.250 60 V C 2.451 178.506 176.094 -0.066 0.000 1.058 60 V CA 1.832 64.116 62.300 -0.027 0.000 1.064 60 V CB -0.876 30.958 31.823 0.018 0.000 0.675 60 V HN 0.709 nan 8.190 nan 0.000 0.461 61 G N -1.113 107.650 108.800 -0.062 0.000 2.418 61 G HA2 -0.251 3.714 3.960 0.009 0.000 0.217 61 G HA3 -0.251 3.714 3.960 0.009 0.000 0.217 61 G C 1.435 176.197 174.900 -0.230 0.000 1.158 61 G CA 1.015 46.033 45.100 -0.137 0.000 0.771 61 G HN 0.487 nan 8.290 nan 0.000 0.545 62 F N 1.635 121.477 119.950 -0.180 0.000 2.060 62 F HA -0.057 4.470 4.527 0.000 0.000 0.295 62 F C 3.316 179.037 175.800 -0.132 0.000 1.120 62 F CA 2.012 59.932 58.000 -0.133 0.000 1.205 62 F CB -0.882 38.067 39.000 -0.085 0.000 0.986 62 F HN 0.222 nan 8.300 nan 0.000 0.470 63 T N -2.156 112.395 114.554 -0.005 0.000 2.867 63 T HA -0.123 4.232 4.350 0.009 0.000 0.268 63 T C 1.679 176.335 174.700 -0.073 0.000 1.057 63 T CA 1.056 63.104 62.100 -0.086 0.000 1.136 63 T CB -0.135 68.592 68.868 -0.235 0.000 0.874 63 T HN 0.041 nan 8.240 nan 0.000 0.466 64 K N 0.095 120.438 120.400 -0.095 0.000 2.354 64 K HA 0.345 4.670 4.320 0.009 0.000 0.194 64 K C 2.122 178.623 176.600 -0.166 0.000 1.045 64 K CA 0.178 56.399 56.287 -0.110 0.000 1.026 64 K CB 0.461 32.900 32.500 -0.102 0.000 0.866 64 K HN 0.370 nan 8.250 nan 0.000 0.530 65 R N -0.500 119.871 120.500 -0.215 0.000 2.493 65 R HA 0.335 4.680 4.340 0.009 0.000 0.177 65 R C 2.236 178.348 176.300 -0.313 0.000 0.861 65 R CA 0.071 55.934 56.100 -0.395 0.000 1.083 65 R CB 0.108 30.041 30.300 -0.610 0.000 1.328 65 R HN -0.062 nan 8.270 nan 0.000 0.615 66 I N 1.222 121.695 120.570 -0.162 0.000 2.233 66 I HA -0.200 3.976 4.170 0.009 0.000 0.243 66 I C 2.283 178.528 176.117 0.213 0.000 1.093 66 I CA 1.344 62.690 61.300 0.076 0.000 1.380 66 I CB -0.129 37.821 38.000 -0.084 0.000 1.067 66 I HN 0.085 nan 8.210 nan 0.000 0.413 67 I N 0.790 121.457 120.570 0.162 0.000 2.142 67 I HA -0.185 3.990 4.170 0.009 0.000 0.240 67 I C -0.366 175.802 176.117 0.085 0.000 1.078 67 I CA 1.587 62.969 61.300 0.138 0.000 1.343 67 I CB -1.768 36.293 38.000 0.102 0.000 1.046 67 I HN 0.133 nan 8.210 nan 0.000 0.405 68 P HA -0.233 nan 4.420 nan 0.000 0.216 68 P C 1.683 179.035 177.300 0.087 0.000 1.150 68 P CA 1.545 64.666 63.100 0.035 0.000 0.843 68 P CB -0.152 31.546 31.700 -0.004 0.000 0.787 69 F N 0.108 120.068 119.950 0.016 0.000 2.113 69 F HA -0.128 4.403 4.527 0.006 0.000 0.297 69 F C 1.921 177.787 175.800 0.110 0.000 1.103 69 F CA 1.456 59.519 58.000 0.106 0.000 1.248 69 F CB -0.950 38.215 39.000 0.276 0.000 0.999 69 F HN -0.255 nan 8.300 nan 0.000 0.475 70 L N 0.236 121.393 121.223 -0.111 0.000 2.093 70 L HA -0.087 4.258 4.340 0.009 0.000 0.208 70 L C 0.875 177.647 176.870 -0.164 0.000 1.085 70 L CA 0.164 54.876 54.840 -0.214 0.000 0.755 70 L CB -0.686 41.388 42.059 0.024 0.000 0.904 70 L HN -0.001 nan 8.230 nan 0.000 0.435 71 L N 0.754 121.927 121.223 -0.083 0.000 2.601 71 L HA -0.014 4.331 4.340 0.009 0.000 0.277 71 L C 1.365 178.181 176.870 -0.090 0.000 1.219 71 L CA 0.824 55.625 54.840 -0.065 0.000 0.915 71 L CB -0.092 41.945 42.059 -0.035 0.000 1.160 71 L HN 0.435 nan 8.230 nan 0.000 0.494 72 G N 1.812 110.567 108.800 -0.075 0.000 2.217 72 G HA2 -0.216 3.749 3.960 0.009 0.000 0.246 72 G HA3 -0.216 3.749 3.960 0.009 0.000 0.246 72 G C 0.410 175.256 174.900 -0.089 0.000 0.990 72 G CA -0.338 44.720 45.100 -0.071 0.000 0.627 72 G HN 0.468 nan 8.290 nan 0.000 0.522 73 K N 0.585 120.905 120.400 -0.133 0.000 2.126 73 K HA 0.436 4.762 4.320 0.009 0.000 0.257 73 K C 0.447 177.000 176.600 -0.079 0.000 1.007 73 K CA -0.423 55.778 56.287 -0.143 0.000 0.928 73 K CB 0.478 32.825 32.500 -0.255 0.000 1.013 73 K HN 0.198 nan 8.250 nan 0.000 0.473 74 Q N 0.813 120.580 119.800 -0.055 0.000 2.295 74 Q HA 0.156 4.502 4.340 0.009 0.000 0.259 74 Q C 0.773 176.765 176.000 -0.013 0.000 0.976 74 Q CA -0.034 55.754 55.803 -0.025 0.000 0.923 74 Q CB 1.359 30.090 28.738 -0.012 0.000 1.185 74 Q HN 0.712 nan 8.270 nan 0.000 0.410 75 A N 3.181 125.998 122.820 -0.005 0.000 1.972 75 A HA -0.108 4.217 4.320 0.009 0.000 0.219 75 A C 1.746 179.347 177.584 0.028 0.000 1.169 75 A CA 1.724 53.768 52.037 0.011 0.000 0.635 75 A CB -0.371 18.637 19.000 0.013 0.000 0.810 75 A HN 0.793 nan 8.150 nan 0.000 0.446 76 G N -1.102 107.713 108.800 0.025 0.000 2.679 76 G HA2 0.097 4.062 3.960 0.009 0.000 0.212 76 G HA3 0.097 4.062 3.960 0.009 0.000 0.212 76 G C 0.807 175.731 174.900 0.040 0.000 1.137 76 G CA 0.748 45.870 45.100 0.036 0.000 0.787 76 G HN 0.417 nan 8.290 nan 0.000 0.534 77 S N 0.283 116.003 115.700 0.034 0.000 3.513 77 S HA 0.220 4.696 4.470 0.009 0.000 0.209 77 S C 1.636 176.268 174.600 0.052 0.000 1.446 77 S CA -0.572 57.651 58.200 0.039 0.000 1.150 77 S CB 0.499 63.717 63.200 0.031 0.000 1.266 77 S HN 0.493 nan 8.310 nan 0.000 0.502 78 R N 1.376 121.913 120.500 0.061 0.000 2.070 78 R HA -0.060 4.286 4.340 0.009 0.000 0.233 78 R C 1.700 178.041 176.300 0.069 0.000 1.137 78 R CA 1.410 57.554 56.100 0.074 0.000 0.945 78 R CB -0.311 30.043 30.300 0.091 0.000 0.845 78 R HN 0.462 nan 8.270 nan 0.000 0.430 79 L N -0.077 121.183 121.223 0.062 0.000 2.012 79 L HA -0.212 4.133 4.340 0.009 0.000 0.210 79 L C 2.744 179.637 176.870 0.040 0.000 1.073 79 L CA 1.697 56.566 54.840 0.049 0.000 0.748 79 L CB -0.690 41.395 42.059 0.042 0.000 0.891 79 L HN 0.320 nan 8.230 nan 0.000 0.431 80 S N 0.157 115.883 115.700 0.044 0.000 2.348 80 S HA -0.150 4.325 4.470 0.009 0.000 0.221 80 S C 2.021 176.660 174.600 0.066 0.000 1.033 80 S CA 1.260 59.486 58.200 0.045 0.000 1.010 80 S CB -0.238 62.992 63.200 0.051 0.000 0.891 80 S HN 0.288 nan 8.310 nan 0.000 0.442 81 L N 0.961 122.245 121.223 0.102 0.000 2.046 81 L HA -0.051 4.294 4.340 0.009 0.000 0.208 81 L C 2.526 179.473 176.870 0.129 0.000 1.077 81 L CA 0.939 55.889 54.840 0.183 0.000 0.747 81 L CB -0.587 41.571 42.059 0.165 0.000 0.896 81 L HN 0.235 nan 8.230 nan 0.000 0.432 82 V N 0.046 120.004 119.914 0.074 0.000 2.358 82 V HA -0.287 3.838 4.120 0.009 0.000 0.246 82 V C 2.681 178.757 176.094 -0.030 0.000 1.047 82 V CA 2.017 64.339 62.300 0.037 0.000 1.035 82 V CB -0.684 31.167 31.823 0.047 0.000 0.658 82 V HN 0.490 nan 8.190 nan 0.000 0.452 83 R N 0.028 120.507 120.500 -0.036 0.000 2.091 83 R HA -0.182 4.164 4.340 0.009 0.000 0.238 83 R C 2.231 178.420 176.300 -0.186 0.000 1.136 83 R CA 2.230 58.280 56.100 -0.083 0.000 0.959 83 R CB -0.567 29.702 30.300 -0.052 0.000 0.856 83 R HN 0.530 nan 8.270 nan 0.000 0.437 84 T N 1.345 115.768 114.554 -0.218 0.000 2.674 84 T HA -0.074 4.282 4.350 0.009 0.000 0.265 84 T C 1.854 176.070 174.700 -0.806 0.000 1.039 84 T CA 1.673 63.485 62.100 -0.480 0.000 1.150 84 T CB -0.151 68.454 68.868 -0.438 0.000 0.864 84 T HN 0.225 nan 8.240 nan 0.000 0.427 85 I N 1.092 121.328 120.570 -0.557 0.000 2.361 85 I HA -0.193 3.982 4.170 0.009 0.000 0.251 85 I C 2.694 178.606 176.117 -0.342 0.000 1.133 85 I CA 1.196 62.203 61.300 -0.487 0.000 1.413 85 I CB -0.517 37.451 38.000 -0.054 0.000 1.073 85 I HN 0.285 nan 8.210 nan 0.000 0.424 86 Q N 0.891 120.538 119.800 -0.255 0.000 2.297 86 Q HA -0.214 4.131 4.340 0.009 0.000 0.208 86 Q C 2.069 177.948 176.000 -0.202 0.000 0.981 86 Q CA 1.320 57.025 55.803 -0.163 0.000 0.876 86 Q CB 0.021 28.688 28.738 -0.118 0.000 0.921 86 Q HN 0.495 nan 8.270 nan 0.000 0.446 87 K N -0.716 119.467 120.400 -0.362 0.000 2.103 87 K HA -0.122 4.203 4.320 0.009 0.000 0.204 87 K C 1.651 178.123 176.600 -0.213 0.000 1.052 87 K CA 1.065 57.145 56.287 -0.345 0.000 0.945 87 K CB 0.054 32.262 32.500 -0.485 0.000 0.722 87 K HN 0.324 nan 8.250 nan 0.000 0.443 88 W N -0.304 120.929 121.300 -0.111 0.000 2.539 88 W HA 0.076 4.748 4.660 0.019 0.000 0.281 88 W C 0.969 177.448 176.519 -0.067 0.000 1.220 88 W CA 0.423 57.709 57.345 -0.097 0.000 1.332 88 W CB -0.086 29.308 29.460 -0.111 0.000 1.095 88 W HN 0.095 nan 8.180 nan 0.000 0.571 89 H N 0.614 119.716 119.070 0.054 0.000 3.289 89 H HA 0.063 4.622 4.556 0.006 0.000 0.330 89 H C 1.166 176.450 175.328 -0.072 0.000 1.187 89 H CA 0.141 56.171 56.048 -0.031 0.000 1.601 89 H CB 0.709 30.421 29.762 -0.085 0.000 1.997 89 H HN 0.088 nan 8.280 nan 0.000 0.489 90 Q N 3.554 123.398 119.800 0.073 0.000 2.084 90 Q HA -0.099 4.247 4.340 0.009 0.000 0.202 90 Q C 0.911 176.971 176.000 0.099 0.000 0.978 90 Q CA 0.949 56.770 55.803 0.030 0.000 0.844 90 Q CB 0.200 28.896 28.738 -0.069 0.000 0.898 90 Q HN 0.367 nan 8.270 nan 0.000 0.426 91 R N 0.558 121.204 120.500 0.244 0.000 2.081 91 R HA -0.052 4.294 4.340 0.009 0.000 0.235 91 R C 2.400 178.747 176.300 0.078 0.000 1.131 91 R CA 1.405 57.613 56.100 0.180 0.000 0.960 91 R CB -0.896 29.576 30.300 0.286 0.000 0.856 91 R HN 0.494 nan 8.270 nan 0.000 0.436 92 A N 1.411 124.172 122.820 -0.099 0.000 1.898 92 A HA -0.035 4.290 4.320 0.009 0.000 0.216 92 A C 2.430 180.014 177.584 -0.000 0.000 1.181 92 A CA 1.672 53.538 52.037 -0.285 0.000 0.620 92 A CB -0.532 17.913 19.000 -0.925 0.000 0.819 92 A HN 0.352 nan 8.150 nan 0.000 0.442 93 A N -0.658 122.171 122.820 0.014 0.000 1.933 93 A HA -0.125 4.200 4.320 0.009 0.000 0.218 93 A C 2.467 180.091 177.584 0.066 0.000 1.175 93 A CA 2.206 54.270 52.037 0.045 0.000 0.628 93 A CB -0.958 18.050 19.000 0.013 0.000 0.814 93 A HN 0.584 nan 8.150 nan 0.000 0.444 94 S N -0.306 115.433 115.700 0.065 0.000 2.353 94 S HA -0.090 4.385 4.470 0.009 0.000 0.222 94 S C 2.227 176.860 174.600 0.056 0.000 1.035 94 S CA 1.766 59.999 58.200 0.055 0.000 1.025 94 S CB -0.558 62.675 63.200 0.056 0.000 0.902 94 S HN 0.886 nan 8.310 nan 0.000 0.440 95 A N 0.822 123.712 122.820 0.116 0.000 1.908 95 A HA -0.043 4.283 4.320 0.009 0.000 0.218 95 A C 2.365 180.032 177.584 0.139 0.000 1.181 95 A CA 1.946 54.070 52.037 0.146 0.000 0.627 95 A CB -1.142 18.011 19.000 0.254 0.000 0.818 95 A HN 0.478 nan 8.150 nan 0.000 0.445 96 V N 0.912 120.933 119.914 0.178 0.000 2.295 96 V HA -0.273 3.852 4.120 0.009 0.000 0.246 96 V C 3.043 179.194 176.094 0.096 0.000 1.049 96 V CA 2.449 64.844 62.300 0.159 0.000 1.024 96 V CB -1.090 30.846 31.823 0.187 0.000 0.648 96 V HN 0.855 nan 8.190 nan 0.000 0.447 97 S N -0.039 115.702 115.700 0.070 0.000 2.374 97 S HA -0.311 4.165 4.470 0.009 0.000 0.227 97 S C 1.998 176.599 174.600 0.003 0.000 1.037 97 S CA 2.229 60.459 58.200 0.049 0.000 1.024 97 S CB -0.575 62.651 63.200 0.044 0.000 0.861 97 S HN 0.522 nan 8.310 nan 0.000 0.456 98 M N 1.571 121.111 119.600 -0.099 0.000 2.086 98 M HA -0.004 4.481 4.480 0.009 0.000 0.261 98 M C 2.829 179.117 176.300 -0.020 0.000 1.067 98 M CA 1.660 56.774 55.300 -0.310 0.000 1.116 98 M CB -0.801 31.532 32.600 -0.445 0.000 1.348 98 M HN 0.568 nan 8.290 nan 0.000 0.407 99 A N 0.535 123.389 122.820 0.057 0.000 1.877 99 A HA -0.135 4.191 4.320 0.009 0.000 0.216 99 A C 2.079 179.722 177.584 0.098 0.000 1.186 99 A CA 1.458 53.556 52.037 0.102 0.000 0.620 99 A CB -1.029 18.011 19.000 0.065 0.000 0.822 99 A HN 0.474 nan 8.150 nan 0.000 0.443 100 L N -0.737 120.537 121.223 0.086 0.000 2.201 100 L HA -0.135 4.210 4.340 0.009 0.000 0.212 100 L C 2.667 179.606 176.870 0.115 0.000 1.105 100 L CA 1.553 56.446 54.840 0.088 0.000 0.775 100 L CB -0.890 41.219 42.059 0.084 0.000 0.913 100 L HN 0.349 nan 8.230 nan 0.000 0.440 101 T N -0.927 113.716 114.554 0.148 0.000 2.737 101 T HA -0.213 4.142 4.350 0.009 0.000 0.265 101 T C 1.775 176.582 174.700 0.179 0.000 1.038 101 T CA 1.370 63.594 62.100 0.207 0.000 1.144 101 T CB -0.057 69.009 68.868 0.329 0.000 0.866 101 T HN 0.363 nan 8.240 nan 0.000 0.434 102 E N 0.659 120.994 120.200 0.226 0.000 2.058 102 E HA -0.136 4.219 4.350 0.009 0.000 0.194 102 E C 2.137 178.802 176.600 0.108 0.000 0.997 102 E CA 1.132 57.646 56.400 0.190 0.000 0.801 102 E CB -0.262 29.597 29.700 0.265 0.000 0.746 102 E HN 0.472 nan 8.360 nan 0.000 0.450 103 I N 0.956 121.585 120.570 0.098 0.000 2.163 103 I HA -0.318 3.858 4.170 0.009 0.000 0.243 103 I C 2.622 178.768 176.117 0.049 0.000 1.085 103 I CA 1.156 62.494 61.300 0.062 0.000 1.347 103 I CB -0.441 37.589 38.000 0.049 0.000 1.044 103 I HN 0.220 nan 8.210 nan 0.000 0.408 104 A N 0.788 123.643 122.820 0.059 0.000 1.873 104 A HA -0.255 4.070 4.320 0.009 0.000 0.218 104 A C 2.547 180.143 177.584 0.021 0.000 1.193 104 A CA 2.308 54.374 52.037 0.049 0.000 0.629 104 A CB -1.066 17.980 19.000 0.076 0.000 0.826 104 A HN 0.460 nan 8.150 nan 0.000 0.447 105 A N -0.567 122.253 122.820 0.001 0.000 1.902 105 A HA -0.173 4.152 4.320 0.009 0.000 0.217 105 A C 2.130 179.693 177.584 -0.034 0.000 1.181 105 A CA 1.906 53.912 52.037 -0.052 0.000 0.623 105 A CB -0.471 18.453 19.000 -0.127 0.000 0.818 105 A HN 0.558 nan 8.150 nan 0.000 0.443 106 K N -0.431 119.964 120.400 -0.007 0.000 2.032 106 K HA -0.103 4.222 4.320 0.009 0.000 0.209 106 K C 2.271 178.872 176.600 0.002 0.000 1.048 106 K CA 1.230 57.518 56.287 0.002 0.000 0.927 106 K CB -0.330 32.184 32.500 0.025 0.000 0.712 106 K HN 0.447 nan 8.250 nan 0.000 0.441 107 A N 1.082 123.907 122.820 0.008 0.000 1.969 107 A HA -0.056 4.269 4.320 0.009 0.000 0.218 107 A C 2.152 179.737 177.584 0.002 0.000 1.169 107 A CA 1.692 53.734 52.037 0.008 0.000 0.635 107 A CB -0.410 18.599 19.000 0.014 0.000 0.810 107 A HN 0.338 nan 8.150 nan 0.000 0.445 108 A N -1.320 121.498 122.820 -0.003 0.000 2.238 108 A HA 0.279 4.605 4.320 0.009 0.000 0.208 108 A C 0.801 178.374 177.584 -0.019 0.000 1.177 108 A CA 1.001 53.032 52.037 -0.009 0.000 0.804 108 A CB -0.364 18.629 19.000 -0.012 0.000 0.823 108 A HN 0.511 nan 8.150 nan 0.000 0.482 109 D N -1.337 119.051 120.400 -0.020 0.000 2.708 109 D HA -0.169 4.476 4.640 0.009 0.000 0.236 109 D C -0.015 176.260 176.300 -0.041 0.000 1.146 109 D CA 0.994 54.979 54.000 -0.025 0.000 0.662 109 D CB -1.890 38.900 40.800 -0.017 0.000 1.059 109 D HN 0.850 nan 8.370 nan 0.000 0.428 110 C N -1.763 117.501 119.300 -0.061 0.000 3.285 110 C HA 0.894 5.359 4.460 0.009 0.000 0.320 110 C C 0.797 175.704 174.990 -0.137 0.000 1.411 110 C CA -0.202 58.762 59.018 -0.090 0.000 1.429 110 C CB 1.293 28.980 27.740 -0.088 0.000 1.812 110 C HN 0.486 nan 8.230 nan 0.000 0.454 111 S N 0.601 116.187 115.700 -0.190 0.000 2.600 111 S HA 0.358 4.833 4.470 0.009 0.000 0.265 111 S C 0.935 175.271 174.600 -0.440 0.000 1.325 111 S CA 0.055 58.070 58.200 -0.309 0.000 1.002 111 S CB 0.730 63.720 63.200 -0.349 0.000 0.921 111 S HN 1.119 nan 8.310 nan 0.000 0.554 112 V N 0.612 120.127 119.914 -0.665 0.000 2.287 112 V HA -0.223 3.902 4.120 0.009 0.000 0.248 112 V C 2.707 178.137 176.094 -1.106 0.000 1.053 112 V CA 2.174 63.918 62.300 -0.926 0.000 1.027 112 V CB -1.261 29.911 31.823 -1.085 0.000 0.646 112 V HN 1.091 nan 8.190 nan 0.000 0.447 113 C N -0.209 118.536 119.300 -0.925 0.000 2.429 113 C HA -0.154 4.311 4.460 0.009 0.000 0.277 113 C C 2.646 177.493 174.990 -0.239 0.000 1.262 113 C CA 0.993 59.728 59.018 -0.473 0.000 1.733 113 C CB -1.090 26.487 27.740 -0.273 0.000 2.010 113 C HN 0.632 nan 8.230 nan 0.000 0.483 114 E N 0.429 120.476 120.200 -0.254 0.000 2.106 114 E HA -0.204 4.151 4.350 0.009 0.000 0.192 114 E C 1.983 178.523 176.600 -0.101 0.000 0.984 114 E CA 0.781 57.098 56.400 -0.140 0.000 0.806 114 E CB -0.283 29.339 29.700 -0.130 0.000 0.750 114 E HN 0.480 nan 8.360 nan 0.000 0.458 115 L N 0.298 121.410 121.223 -0.185 0.000 2.081 115 L HA -0.181 4.164 4.340 0.009 0.000 0.212 115 L C 1.474 178.410 176.870 0.109 0.000 1.080 115 L CA 1.514 56.298 54.840 -0.093 0.000 0.754 115 L CB -0.272 41.672 42.059 -0.191 0.000 0.893 115 L HN 0.272 nan 8.230 nan 0.000 0.433 116 W N -0.215 121.082 121.300 -0.004 0.000 3.180 116 W HA 0.422 5.086 4.660 0.008 0.000 0.254 116 W C 1.617 178.136 176.519 -0.001 0.000 1.318 116 W CA 0.533 57.890 57.345 0.021 0.000 1.608 116 W CB -0.929 28.562 29.460 0.051 0.000 1.124 116 W HN 0.414 nan 8.180 nan 0.000 0.694 117 G N -0.391 108.503 108.800 0.158 0.000 2.154 117 G HA2 0.184 4.149 3.960 0.009 0.000 0.186 117 G HA3 0.184 4.149 3.960 0.009 0.000 0.186 117 G C 0.542 175.432 174.900 -0.016 0.000 1.000 117 G CA -0.230 44.905 45.100 0.059 0.000 0.664 117 G HN 0.827 nan 8.290 nan 0.000 0.513 118 G N -0.586 108.205 108.800 -0.015 0.000 2.719 118 G HA2 0.353 4.318 3.960 0.009 0.000 0.686 118 G HA3 0.353 4.318 3.960 0.009 0.000 0.686 118 G C -0.033 174.810 174.900 -0.095 0.000 1.201 118 G CA 0.417 45.475 45.100 -0.070 0.000 0.768 118 G HN 1.725 nan 8.290 nan 0.000 0.629 119 R N 0.508 120.972 120.500 -0.059 0.000 2.560 119 R HA 0.557 4.902 4.340 0.009 0.000 0.270 119 R C 0.355 176.612 176.300 -0.072 0.000 1.074 119 R CA -0.420 55.678 56.100 -0.004 0.000 1.140 119 R CB 0.669 31.015 30.300 0.078 0.000 1.073 119 R HN 0.525 nan 8.270 nan 0.000 0.527 120 Y N 0.028 120.381 120.300 0.089 0.000 2.490 120 Y HA 0.089 4.644 4.550 0.009 0.000 0.285 120 Y C 0.771 176.713 175.900 0.070 0.000 1.117 120 Y CA 0.710 58.852 58.100 0.070 0.000 1.262 120 Y CB 0.286 38.788 38.460 0.071 0.000 1.043 120 Y HN 0.596 nan 8.280 nan 0.000 0.553 121 R N -1.687 118.947 120.500 0.223 0.000 2.716 121 R HA 0.365 4.710 4.340 0.009 0.000 0.271 121 R C -0.826 175.544 176.300 0.118 0.000 1.028 121 R CA -0.616 55.579 56.100 0.159 0.000 0.883 121 R CB 0.915 31.318 30.300 0.172 0.000 1.250 121 R HN -0.202 nan 8.270 nan 0.000 0.465 122 E N 0.166 120.411 120.200 0.075 0.000 2.511 122 E HA 0.173 4.528 4.350 0.009 0.000 0.209 122 E C -0.874 175.725 176.600 -0.002 0.000 0.986 122 E CA 0.396 56.830 56.400 0.056 0.000 0.974 122 E CB 0.785 30.519 29.700 0.057 0.000 1.030 122 E HN 0.538 nan 8.360 nan 0.000 0.490 123 E N 0.384 120.552 120.200 -0.053 0.000 2.314 123 E HA 0.455 4.810 4.350 0.009 0.000 0.272 123 E C -0.753 175.797 176.600 -0.084 0.000 0.884 123 E CA -0.749 55.536 56.400 -0.191 0.000 0.753 123 E CB 2.387 31.835 29.700 -0.419 0.000 1.213 123 E HN -0.133 nan 8.360 nan 0.000 0.432 124 I N 2.402 122.924 120.570 -0.079 0.000 2.498 124 I HA 0.319 4.494 4.170 0.009 0.000 0.290 124 I C -2.493 173.615 176.117 -0.016 0.000 1.032 124 I CA -2.810 58.492 61.300 0.003 0.000 1.073 124 I CB 1.533 39.575 38.000 0.069 0.000 1.251 124 I HN 0.291 nan 8.210 nan 0.000 0.426 125 P HA 0.245 nan 4.420 nan 0.000 0.271 125 P C -0.601 176.762 177.300 0.105 0.000 1.218 125 P CA -0.008 63.118 63.100 0.043 0.000 0.780 125 P CB 1.203 32.950 31.700 0.079 0.000 0.901 126 V N 0.519 120.496 119.914 0.105 0.000 3.001 126 V HA 0.730 4.856 4.120 0.009 0.000 0.314 126 V C -1.000 175.270 176.094 0.294 0.000 1.099 126 V CA -1.254 61.147 62.300 0.169 0.000 0.989 126 V CB 1.630 33.532 31.823 0.130 0.000 1.040 126 V HN 0.573 nan 8.190 nan 0.000 0.434 127 Y N 1.022 121.458 120.300 0.228 0.000 2.468 127 Y HA 0.929 5.485 4.550 0.009 0.000 0.342 127 Y C 0.141 176.041 175.900 -0.001 0.000 1.021 127 Y CA -1.049 57.136 58.100 0.142 0.000 1.079 127 Y CB 1.474 39.956 38.460 0.035 0.000 1.226 127 Y HN 1.020 nan 8.280 nan 0.000 0.460 128 A N 2.609 125.315 122.820 -0.190 0.000 2.444 128 A HA 0.398 4.724 4.320 0.009 0.000 0.273 128 A C 0.061 177.419 177.584 -0.377 0.000 1.136 128 A CA -0.247 51.352 52.037 -0.731 0.000 0.799 128 A CB -0.241 17.979 19.000 -1.300 0.000 1.081 128 A HN 0.721 nan 8.150 nan 0.000 0.509 129 S N 2.247 117.708 115.700 -0.398 0.000 2.442 129 S HA 0.693 5.168 4.470 0.009 0.000 0.297 129 S C -0.885 173.519 174.600 -0.325 0.000 1.131 129 S CA -0.348 57.777 58.200 -0.126 0.000 1.092 129 S CB -0.201 63.020 63.200 0.036 0.000 0.998 129 S HN 0.411 nan 8.310 nan 0.000 0.478 130 F N 2.764 122.691 119.950 -0.037 0.000 2.469 130 F HA 0.417 4.950 4.527 0.009 0.000 0.332 130 F C 0.631 176.344 175.800 -0.146 0.000 1.103 130 F CA -0.857 57.085 58.000 -0.097 0.000 0.979 130 F CB 1.580 40.526 39.000 -0.091 0.000 1.137 130 F HN 0.331 nan 8.300 nan 0.000 0.463 131 Q N 2.337 122.114 119.800 -0.040 0.000 2.566 131 Q HA 0.176 4.522 4.340 0.009 0.000 0.221 131 Q C 0.651 176.681 176.000 0.051 0.000 1.195 131 Q CA -0.037 55.735 55.803 -0.051 0.000 0.967 131 Q CB 1.090 29.810 28.738 -0.031 0.000 1.337 131 Q HN 0.731 nan 8.270 nan 0.000 0.553 132 S N 1.137 116.823 115.700 -0.023 0.000 2.423 132 S HA -0.057 4.418 4.470 0.009 0.000 0.231 132 S C 0.254 174.838 174.600 -0.027 0.000 1.014 132 S CA 0.816 58.990 58.200 -0.042 0.000 0.965 132 S CB -0.014 63.100 63.200 -0.142 0.000 0.785 132 S HN 0.474 nan 8.310 nan 0.000 0.495 133 Y N 2.636 122.954 120.300 0.030 0.000 2.335 133 Y HA 0.406 4.961 4.550 0.008 0.000 0.331 133 Y C 0.884 176.930 175.900 0.243 0.000 1.094 133 Y CA -1.113 56.938 58.100 -0.081 0.000 1.253 133 Y CB 0.485 38.781 38.460 -0.274 0.000 1.203 133 Y HN 0.037 nan 8.280 nan 0.000 0.508 134 S N 0.550 116.477 115.700 0.378 0.000 2.638 134 S HA 0.332 4.807 4.470 0.009 0.000 0.302 134 S C -0.856 173.706 174.600 -0.064 0.000 1.096 134 S CA -1.159 57.144 58.200 0.171 0.000 0.953 134 S CB 1.910 65.208 63.200 0.163 0.000 1.107 134 S HN 0.574 nan 8.310 nan 0.000 0.503 135 D N 1.428 121.522 120.400 -0.510 0.000 2.558 135 D HA 0.438 5.083 4.640 0.009 0.000 0.221 135 D C -0.705 175.519 176.300 -0.126 0.000 1.143 135 D CA 0.526 54.217 54.000 -0.514 0.000 1.010 135 D CB -0.187 40.153 40.800 -0.767 0.000 1.068 135 D HN 0.567 nan 8.370 nan 0.000 0.511 136 S N 2.421 118.151 115.700 0.050 0.000 2.579 136 S HA 0.321 4.796 4.470 0.009 0.000 0.290 136 S C -2.417 172.321 174.600 0.230 0.000 1.123 136 S CA -0.917 57.349 58.200 0.111 0.000 0.894 136 S CB 1.589 64.848 63.200 0.098 0.000 1.095 136 S HN -0.052 nan 8.310 nan 0.000 0.450 137 P HA 0.000 nan 4.420 nan 0.000 0.220 137 P C 0.627 178.005 177.300 0.130 0.000 1.148 137 P CA 0.885 64.090 63.100 0.175 0.000 0.803 137 P CB 0.160 31.917 31.700 0.095 0.000 0.782 138 Q N -1.123 118.734 119.800 0.094 0.000 2.228 138 Q HA 0.007 4.352 4.340 0.009 0.000 0.211 138 Q C 1.433 177.446 176.000 0.020 0.000 0.890 138 Q CA 0.024 55.836 55.803 0.014 0.000 0.953 138 Q CB -0.835 27.913 28.738 0.016 0.000 1.053 138 Q HN 0.602 nan 8.270 nan 0.000 0.471 139 W N -0.303 121.007 121.300 0.016 0.000 2.342 139 W HA -0.185 4.481 4.660 0.010 0.000 0.297 139 W C 1.024 177.515 176.519 -0.047 0.000 1.213 139 W CA 0.561 57.913 57.345 0.011 0.000 1.251 139 W CB -0.923 28.580 29.460 0.072 0.000 1.136 139 W HN 0.079 nan 8.180 nan 0.000 0.526 140 I N 2.589 122.572 120.570 -0.979 0.000 2.142 140 I HA -0.343 3.833 4.170 0.009 0.000 0.240 140 I C 3.028 178.950 176.117 -0.324 0.000 1.078 140 I CA 2.466 63.231 61.300 -0.892 0.000 1.343 140 I CB -0.865 36.584 38.000 -0.918 0.000 1.046 140 I HN 0.009 nan 8.210 nan 0.000 0.405 141 S N 1.314 116.878 115.700 -0.228 0.000 2.370 141 S HA -0.195 4.281 4.470 0.009 0.000 0.226 141 S C 2.101 176.664 174.600 -0.061 0.000 1.033 141 S CA 0.831 58.964 58.200 -0.112 0.000 1.011 141 S CB -0.524 62.628 63.200 -0.080 0.000 0.852 141 S HN 0.341 nan 8.310 nan 0.000 0.457 142 R N 1.424 121.905 120.500 -0.031 0.000 2.070 142 R HA -0.019 4.327 4.340 0.009 0.000 0.233 142 R C 2.852 179.163 176.300 0.017 0.000 1.137 142 R CA 1.495 57.607 56.100 0.021 0.000 0.945 142 R CB -1.584 28.762 30.300 0.076 0.000 0.845 142 R HN 0.605 nan 8.270 nan 0.000 0.430 143 S N 0.779 116.490 115.700 0.017 0.000 2.353 143 S HA -0.127 4.349 4.470 0.009 0.000 0.222 143 S C 2.229 176.784 174.600 -0.076 0.000 1.035 143 S CA 1.670 59.871 58.200 0.003 0.000 1.025 143 S CB -0.304 62.944 63.200 0.080 0.000 0.902 143 S HN 0.110 nan 8.310 nan 0.000 0.440 144 V N 1.644 121.522 119.914 -0.061 0.000 2.278 144 V HA -0.211 3.915 4.120 0.009 0.000 0.251 144 V C 2.757 178.800 176.094 -0.084 0.000 1.062 144 V CA 2.444 64.688 62.300 -0.094 0.000 1.038 144 V CB -1.256 30.521 31.823 -0.077 0.000 0.646 144 V HN 0.542 nan 8.190 nan 0.000 0.447 145 S N -0.130 115.542 115.700 -0.047 0.000 2.356 145 S HA -0.210 4.265 4.470 0.009 0.000 0.223 145 S C 1.918 176.515 174.600 -0.004 0.000 1.032 145 S CA 1.672 59.861 58.200 -0.019 0.000 1.005 145 S CB -0.563 62.637 63.200 0.001 0.000 0.867 145 S HN 0.639 nan 8.310 nan 0.000 0.449 146 N N 1.283 119.982 118.700 -0.000 0.000 2.069 146 N HA -0.088 4.657 4.740 0.009 0.000 0.191 146 N C 1.534 177.067 175.510 0.039 0.000 1.031 146 N CA 1.218 54.304 53.050 0.060 0.000 0.852 146 N CB -0.493 38.050 38.487 0.092 0.000 1.018 146 N HN 0.180 nan 8.380 nan 0.000 0.423 147 V N 0.807 120.581 119.914 -0.233 0.000 2.343 147 V HA -0.176 3.950 4.120 0.009 0.000 0.247 147 V C 1.997 178.059 176.094 -0.053 0.000 1.051 147 V CA 1.632 63.721 62.300 -0.352 0.000 1.036 147 V CB -0.514 30.979 31.823 -0.551 0.000 0.654 147 V HN 0.378 nan 8.190 nan 0.000 0.451 148 E N 0.222 120.394 120.200 -0.046 0.000 2.110 148 E HA -0.198 4.157 4.350 0.009 0.000 0.193 148 E C 2.338 178.968 176.600 0.050 0.000 0.988 148 E CA 1.258 57.658 56.400 -0.001 0.000 0.804 148 E CB -0.337 29.356 29.700 -0.012 0.000 0.745 148 E HN 0.610 nan 8.360 nan 0.000 0.458 149 A N 1.370 124.231 122.820 0.068 0.000 1.865 149 A HA -0.243 4.082 4.320 0.009 0.000 0.217 149 A C 2.131 179.801 177.584 0.143 0.000 1.191 149 A CA 1.370 53.463 52.037 0.095 0.000 0.623 149 A CB -0.357 18.703 19.000 0.100 0.000 0.826 149 A HN 0.119 nan 8.150 nan 0.000 0.444 150 Q N -0.277 119.649 119.800 0.210 0.000 2.172 150 Q HA -0.003 4.342 4.340 0.009 0.000 0.200 150 Q C 2.165 178.369 176.000 0.340 0.000 0.964 150 Q CA 0.938 56.919 55.803 0.296 0.000 0.855 150 Q CB -0.499 28.400 28.738 0.267 0.000 0.918 150 Q HN 0.731 nan 8.270 nan 0.000 0.444 151 L N 0.616 121.973 121.223 0.223 0.000 2.127 151 L HA -0.197 4.148 4.340 0.009 0.000 0.211 151 L C 2.288 179.232 176.870 0.123 0.000 1.089 151 L CA 1.186 56.129 54.840 0.172 0.000 0.757 151 L CB -0.397 41.715 42.059 0.088 0.000 0.899 151 L HN 0.173 nan 8.230 nan 0.000 0.434 152 K N 0.291 120.751 120.400 0.101 0.000 2.211 152 K HA -0.159 4.166 4.320 0.009 0.000 0.204 152 K C 1.690 178.319 176.600 0.048 0.000 1.047 152 K CA 1.066 57.390 56.287 0.062 0.000 0.935 152 K CB -0.002 32.530 32.500 0.053 0.000 0.728 152 K HN 0.331 nan 8.250 nan 0.000 0.452 153 K N -0.513 119.937 120.400 0.084 0.000 2.487 153 K HA 0.050 4.375 4.320 0.009 0.000 0.192 153 K C 0.784 177.316 176.600 -0.114 0.000 1.027 153 K CA 0.655 56.941 56.287 -0.001 0.000 1.054 153 K CB 0.678 33.205 32.500 0.045 0.000 0.824 153 K HN 0.322 nan 8.250 nan 0.000 0.510 154 G N 1.738 110.519 108.800 -0.032 0.000 2.132 154 G HA2 -0.251 3.714 3.960 0.009 0.000 0.234 154 G HA3 -0.251 3.714 3.960 0.009 0.000 0.234 154 G C -0.116 174.725 174.900 -0.100 0.000 0.989 154 G CA -0.524 44.531 45.100 -0.074 0.000 0.676 154 G HN 0.188 nan 8.290 nan 0.000 0.522 155 F N 0.929 120.874 119.950 -0.009 0.000 2.578 155 F HA 0.363 4.895 4.527 0.009 0.000 0.376 155 F C 1.595 177.404 175.800 0.015 0.000 1.085 155 F CA 0.686 58.688 58.000 0.004 0.000 1.260 155 F CB 0.712 39.733 39.000 0.035 0.000 1.095 155 F HN 0.182 nan 8.300 nan 0.000 0.573 156 E N 1.203 121.519 120.200 0.193 0.000 2.489 156 E HA 0.094 4.449 4.350 0.009 0.000 0.204 156 E C -0.271 176.390 176.600 0.102 0.000 1.006 156 E CA 0.175 56.641 56.400 0.109 0.000 0.936 156 E CB 0.463 30.201 29.700 0.063 0.000 1.002 156 E HN 0.631 nan 8.360 nan 0.000 0.488 157 Q N 0.947 120.845 119.800 0.162 0.000 2.315 157 Q HA 0.493 4.838 4.340 0.009 0.000 0.273 157 Q C -0.825 175.250 176.000 0.125 0.000 1.053 157 Q CA -0.511 55.347 55.803 0.091 0.000 0.817 157 Q CB 2.913 31.715 28.738 0.108 0.000 1.326 157 Q HN 0.121 nan 8.270 nan 0.000 0.423 158 I N -1.897 118.684 120.570 0.018 0.000 2.934 158 I HA 0.710 4.885 4.170 0.009 0.000 0.306 158 I C -1.421 174.672 176.117 -0.041 0.000 1.110 158 I CA -1.030 60.330 61.300 0.100 0.000 1.019 158 I CB 2.559 40.660 38.000 0.169 0.000 1.227 158 I HN 0.391 nan 8.210 nan 0.000 0.434 159 K N 4.193 124.663 120.400 0.117 0.000 2.345 159 K HA 0.745 5.070 4.320 0.009 0.000 0.255 159 K C -1.241 175.427 176.600 0.113 0.000 0.934 159 K CA -0.650 55.624 56.287 -0.022 0.000 0.801 159 K CB 2.257 34.736 32.500 -0.035 0.000 1.137 159 K HN 0.717 nan 8.250 nan 0.000 0.424 160 V N -0.122 119.771 119.914 -0.035 0.000 3.141 160 V HA 0.662 4.787 4.120 0.009 0.000 0.312 160 V C -1.363 174.677 176.094 -0.090 0.000 1.157 160 V CA -1.128 61.153 62.300 -0.031 0.000 1.041 160 V CB 1.893 33.647 31.823 -0.115 0.000 1.071 160 V HN 0.559 nan 8.190 nan 0.000 0.441 161 K N 2.553 122.876 120.400 -0.127 0.000 2.159 161 K HA 0.730 5.055 4.320 0.009 0.000 0.266 161 K C -0.445 176.042 176.600 -0.187 0.000 0.975 161 K CA -0.215 55.953 56.287 -0.198 0.000 0.865 161 K CB 1.715 34.029 32.500 -0.308 0.000 1.087 161 K HN 0.972 nan 8.250 nan 0.000 0.446 162 I N -3.775 116.764 120.570 -0.053 0.000 3.145 162 I HA 0.734 4.909 4.170 0.009 0.000 0.313 162 I C 0.735 176.936 176.117 0.140 0.000 1.122 162 I CA -0.671 60.701 61.300 0.120 0.000 0.987 162 I CB 2.242 40.242 38.000 -0.001 0.000 1.236 162 I HN 0.620 nan 8.210 nan 0.000 0.453 163 G N 1.412 110.366 108.800 0.256 0.000 2.175 163 G HA2 -0.212 3.753 3.960 0.009 0.000 0.244 163 G HA3 -0.212 3.753 3.960 0.009 0.000 0.244 163 G C 0.829 175.732 174.900 0.004 0.000 0.982 163 G CA 0.302 45.388 45.100 -0.024 0.000 0.641 163 G HN 1.360 nan 8.290 nan 0.000 0.527 164 G N -1.239 107.580 108.800 0.032 0.000 2.777 164 G HA2 0.441 4.407 3.960 0.009 0.000 0.211 164 G HA3 0.441 4.407 3.960 0.009 0.000 0.211 164 G C 0.570 175.246 174.900 -0.374 0.000 1.149 164 G CA 1.944 46.823 45.100 -0.369 0.000 0.785 164 G HN 1.022 nan 8.290 nan 0.000 0.536 165 T N -0.822 113.660 114.554 -0.120 0.000 2.696 165 T HA 0.478 4.834 4.350 0.009 0.000 0.291 165 T C 0.086 174.884 174.700 0.162 0.000 1.095 165 T CA 0.220 62.306 62.100 -0.023 0.000 1.026 165 T CB 1.076 69.929 68.868 -0.025 0.000 1.390 165 T HN 0.282 nan 8.240 nan 0.000 0.513 166 S N 0.788 116.585 115.700 0.161 0.000 2.573 166 S HA 0.164 4.639 4.470 0.009 0.000 0.277 166 S C 1.197 175.957 174.600 0.266 0.000 1.346 166 S CA -0.318 58.003 58.200 0.202 0.000 1.034 166 S CB -0.051 63.237 63.200 0.148 0.000 0.879 166 S HN 0.637 nan 8.310 nan 0.000 0.528 167 F N 2.632 122.651 119.950 0.114 0.000 2.087 167 F HA -0.206 4.327 4.527 0.009 0.000 0.299 167 F C 2.451 178.219 175.800 -0.053 0.000 1.100 167 F CA 2.446 60.449 58.000 0.005 0.000 1.226 167 F CB -0.399 38.505 39.000 -0.160 0.000 0.983 167 F HN 0.850 nan 8.300 nan 0.000 0.479 168 K N 0.305 120.704 120.400 -0.003 0.000 2.032 168 K HA -0.297 4.029 4.320 0.009 0.000 0.209 168 K C 2.228 178.775 176.600 -0.089 0.000 1.048 168 K CA 2.063 58.293 56.287 -0.096 0.000 0.927 168 K CB -0.519 32.006 32.500 0.041 0.000 0.712 168 K HN 0.557 nan 8.250 nan 0.000 0.441 169 E N 0.088 120.319 120.200 0.051 0.000 2.107 169 E HA -0.171 4.185 4.350 0.009 0.000 0.191 169 E C 1.493 178.231 176.600 0.230 0.000 0.982 169 E CA 1.225 57.715 56.400 0.149 0.000 0.809 169 E CB 0.088 29.944 29.700 0.260 0.000 0.756 169 E HN 0.314 nan 8.360 nan 0.000 0.459 170 D N 0.075 120.632 120.400 0.262 0.000 2.117 170 D HA -0.140 4.506 4.640 0.009 0.000 0.197 170 D C 2.029 178.464 176.300 0.224 0.000 0.987 170 D CA 0.888 55.139 54.000 0.419 0.000 0.829 170 D CB -0.069 41.094 40.800 0.606 0.000 0.961 170 D HN 0.104 nan 8.370 nan 0.000 0.460 171 V N 1.170 120.925 119.914 -0.264 0.000 2.343 171 V HA -0.238 3.887 4.120 0.009 0.000 0.247 171 V C 2.503 178.473 176.094 -0.207 0.000 1.051 171 V CA 1.481 63.479 62.300 -0.504 0.000 1.036 171 V CB -0.350 30.806 31.823 -1.112 0.000 0.654 171 V HN 0.152 nan 8.190 nan 0.000 0.451 172 R N -0.913 119.517 120.500 -0.116 0.000 2.091 172 R HA -0.207 4.138 4.340 0.009 0.000 0.238 172 R C 2.369 178.653 176.300 -0.027 0.000 1.136 172 R CA 1.952 58.021 56.100 -0.052 0.000 0.959 172 R CB -0.647 29.631 30.300 -0.037 0.000 0.856 172 R HN 0.708 nan 8.270 nan 0.000 0.437 173 H N 0.479 119.489 119.070 -0.100 0.000 2.293 173 H HA -0.113 4.448 4.556 0.009 0.000 0.300 173 H C 1.944 177.193 175.328 -0.131 0.000 1.082 173 H CA 1.462 57.417 56.048 -0.154 0.000 1.308 173 H CB 0.258 30.015 29.762 -0.008 0.000 1.375 173 H HN 0.024 nan 8.280 nan 0.000 0.495 174 I N 1.734 122.177 120.570 -0.211 0.000 2.226 174 I HA -0.259 3.916 4.170 0.009 0.000 0.245 174 I C 2.142 178.027 176.117 -0.387 0.000 1.100 174 I CA 0.879 61.962 61.300 -0.362 0.000 1.374 174 I CB -1.434 36.508 38.000 -0.096 0.000 1.057 174 I HN 0.366 nan 8.210 nan 0.000 0.413 175 N N 1.368 119.934 118.700 -0.223 0.000 2.094 175 N HA -0.159 4.586 4.740 0.009 0.000 0.191 175 N C 1.930 177.143 175.510 -0.496 0.000 1.023 175 N CA 1.823 54.696 53.050 -0.295 0.000 0.857 175 N CB -0.286 38.170 38.487 -0.053 0.000 1.013 175 N HN 0.408 nan 8.380 nan 0.000 0.426 176 A N 1.163 123.842 122.820 -0.234 0.000 1.877 176 A HA -0.067 4.259 4.320 0.009 0.000 0.216 176 A C 2.430 179.888 177.584 -0.209 0.000 1.186 176 A CA 0.957 52.917 52.037 -0.128 0.000 0.620 176 A CB -0.755 18.195 19.000 -0.083 0.000 0.822 176 A HN 0.234 nan 8.150 nan 0.000 0.443 177 L N -0.814 120.219 121.223 -0.316 0.000 2.017 177 L HA -0.242 4.103 4.340 0.009 0.000 0.208 177 L C 2.916 179.577 176.870 -0.349 0.000 1.073 177 L CA 1.318 55.953 54.840 -0.343 0.000 0.745 177 L CB -0.664 41.116 42.059 -0.465 0.000 0.894 177 L HN 0.394 nan 8.230 nan 0.000 0.432 178 Q N -0.270 119.241 119.800 -0.482 0.000 2.096 178 Q HA -0.229 4.116 4.340 0.009 0.000 0.204 178 Q C 2.091 177.914 176.000 -0.295 0.000 0.982 178 Q CA 1.890 57.400 55.803 -0.490 0.000 0.850 178 Q CB -0.443 27.892 28.738 -0.672 0.000 0.901 178 Q HN 0.691 nan 8.270 nan 0.000 0.422 179 H N -1.076 117.928 119.070 -0.110 0.000 2.428 179 H HA 0.003 4.564 4.556 0.009 0.000 0.296 179 H C 2.009 177.298 175.328 -0.066 0.000 1.062 179 H CA 1.379 57.390 56.048 -0.061 0.000 1.350 179 H CB 0.317 30.056 29.762 -0.037 0.000 1.403 179 H HN 0.166 nan 8.280 nan 0.000 0.533 180 T N -0.040 114.512 114.554 -0.003 0.000 2.894 180 T HA 0.012 4.368 4.350 0.009 0.000 0.258 180 T C 2.297 176.967 174.700 -0.049 0.000 1.043 180 T CA 0.912 62.995 62.100 -0.028 0.000 1.141 180 T CB -0.162 68.673 68.868 -0.055 0.000 0.873 180 T HN 0.434 nan 8.240 nan 0.000 0.449 181 A N 0.797 123.560 122.820 -0.095 0.000 1.935 181 A HA 0.545 4.871 4.320 0.009 0.000 0.214 181 A C 1.525 179.067 177.584 -0.068 0.000 1.178 181 A CA 0.967 52.951 52.037 -0.089 0.000 0.640 181 A CB -1.005 17.915 19.000 -0.133 0.000 0.825 181 A HN 0.847 nan 8.150 nan 0.000 0.447 182 G N -1.096 107.656 108.800 -0.081 0.000 2.855 182 G HA2 -0.118 3.847 3.960 0.009 0.000 0.352 182 G HA3 -0.118 3.847 3.960 0.009 0.000 0.352 182 G C 0.719 175.584 174.900 -0.060 0.000 1.415 182 G CA 0.586 45.658 45.100 -0.047 0.000 0.871 182 G HN 1.473 nan 8.290 nan 0.000 0.543 183 S N -1.040 114.644 115.700 -0.025 0.000 2.515 183 S HA 0.040 4.515 4.470 0.009 0.000 0.231 183 S C 2.467 177.059 174.600 -0.014 0.000 0.987 183 S CA 1.680 59.869 58.200 -0.018 0.000 0.936 183 S CB -0.247 62.966 63.200 0.022 0.000 0.766 183 S HN 2.230 nan 8.310 nan 0.000 0.528 184 S N 1.146 116.840 115.700 -0.011 0.000 2.474 184 S HA 0.150 4.626 4.470 0.009 0.000 0.235 184 S C 0.676 175.269 174.600 -0.011 0.000 0.997 184 S CA -0.014 58.184 58.200 -0.004 0.000 0.949 184 S CB -0.612 62.589 63.200 0.002 0.000 0.766 184 S HN 0.447 nan 8.310 nan 0.000 0.517 185 I N 2.887 123.438 120.570 -0.033 0.000 2.336 185 I HA 0.310 4.486 4.170 0.009 0.000 0.292 185 I C -0.006 176.067 176.117 -0.073 0.000 0.991 185 I CA -0.298 60.978 61.300 -0.041 0.000 1.227 185 I CB 0.805 38.771 38.000 -0.056 0.000 1.366 185 I HN 0.040 nan 8.210 nan 0.000 0.466 186 T N 7.683 122.198 114.554 -0.064 0.000 2.851 186 T HA 0.350 4.705 4.350 0.009 0.000 0.298 186 T C 0.099 174.689 174.700 -0.183 0.000 0.977 186 T CA -0.175 61.858 62.100 -0.111 0.000 1.126 186 T CB 0.594 69.407 68.868 -0.091 0.000 0.916 186 T HN 0.458 nan 8.240 nan 0.000 0.529 187 M N 4.480 123.936 119.600 -0.239 0.000 2.227 187 M HA 0.547 5.032 4.480 0.009 0.000 0.335 187 M C -1.423 174.641 176.300 -0.393 0.000 1.053 187 M CA -0.627 54.493 55.300 -0.301 0.000 0.973 187 M CB 0.681 33.086 32.600 -0.325 0.000 1.623 187 M HN 0.521 nan 8.290 nan 0.000 0.434 188 I N 5.968 126.240 120.570 -0.496 0.000 2.354 188 I HA 0.362 4.538 4.170 0.009 0.000 0.292 188 I C -1.023 174.830 176.117 -0.440 0.000 0.989 188 I CA -0.551 60.332 61.300 -0.694 0.000 1.188 188 I CB 1.375 38.644 38.000 -1.218 0.000 1.342 188 I HN 0.599 nan 8.210 nan 0.000 0.457 189 L N 5.476 126.491 121.223 -0.347 0.000 2.296 189 L HA 0.468 4.813 4.340 0.009 0.000 0.286 189 L C -0.681 176.095 176.870 -0.158 0.000 1.023 189 L CA -0.490 54.201 54.840 -0.248 0.000 0.812 189 L CB 1.328 43.221 42.059 -0.276 0.000 1.223 189 L HN 0.518 nan 8.230 nan 0.000 0.421 190 D N 2.245 122.574 120.400 -0.119 0.000 2.440 190 D HA 0.426 5.071 4.640 0.009 0.000 0.239 190 D C 0.362 176.623 176.300 -0.066 0.000 1.084 190 D CA -0.394 53.585 54.000 -0.036 0.000 0.843 190 D CB 2.234 43.037 40.800 0.006 0.000 1.097 190 D HN 0.567 nan 8.370 nan 0.000 0.531 191 A N 3.761 126.538 122.820 -0.071 0.000 2.178 191 A HA 0.077 4.403 4.320 0.009 0.000 0.211 191 A C 0.829 178.316 177.584 -0.162 0.000 1.157 191 A CA 0.096 52.017 52.037 -0.195 0.000 0.780 191 A CB -0.648 18.168 19.000 -0.306 0.000 0.828 191 A HN 0.790 nan 8.150 nan 0.000 0.476 192 N N -0.052 118.617 118.700 -0.052 0.000 2.714 192 N HA -0.251 4.494 4.740 0.009 0.000 0.252 192 N C -0.125 175.359 175.510 -0.044 0.000 1.014 192 N CA 0.840 53.873 53.050 -0.027 0.000 0.735 192 N CB -1.481 36.985 38.487 -0.035 0.000 0.924 192 N HN 0.681 nan 8.380 nan 0.000 0.540 193 Q N -3.093 116.690 119.800 -0.029 0.000 2.481 193 Q HA -0.324 4.022 4.340 0.009 0.000 0.258 193 Q C 1.080 177.037 176.000 -0.072 0.000 0.961 193 Q CA 0.943 56.733 55.803 -0.022 0.000 1.121 193 Q CB -1.754 27.003 28.738 0.032 0.000 1.503 193 Q HN 0.599 nan 8.270 nan 0.000 0.544 194 S N -0.984 114.603 115.700 -0.190 0.000 2.402 194 S HA -0.056 4.419 4.470 0.009 0.000 0.229 194 S C 0.465 175.031 174.600 -0.056 0.000 1.021 194 S CA 0.728 58.803 58.200 -0.208 0.000 0.974 194 S CB 0.171 63.119 63.200 -0.420 0.000 0.800 194 S HN 0.402 nan 8.310 nan 0.000 0.484 195 Y N 2.142 122.464 120.300 0.037 0.000 2.458 195 Y HA 0.480 5.036 4.550 0.010 0.000 0.322 195 Y C 0.486 176.380 175.900 -0.009 0.000 1.259 195 Y CA -2.245 55.878 58.100 0.037 0.000 1.302 195 Y CB 0.295 38.799 38.460 0.073 0.000 1.314 195 Y HN 0.300 nan 8.280 nan 0.000 0.509 196 D N -0.805 119.703 120.400 0.180 0.000 2.494 196 D HA 0.475 5.121 4.640 0.009 0.000 0.259 196 D C 0.789 177.105 176.300 0.026 0.000 1.109 196 D CA -0.376 53.657 54.000 0.054 0.000 1.040 196 D CB 0.618 41.431 40.800 0.022 0.000 1.175 196 D HN 0.514 nan 8.370 nan 0.000 0.584 197 A N 0.069 122.873 122.820 -0.027 0.000 1.883 197 A HA -0.003 4.322 4.320 0.009 0.000 0.217 197 A C 2.154 179.743 177.584 0.008 0.000 1.186 197 A CA 2.827 54.847 52.037 -0.029 0.000 0.624 197 A CB -1.419 17.543 19.000 -0.064 0.000 0.822 197 A HN 0.708 nan 8.150 nan 0.000 0.444 198 A N -0.305 122.500 122.820 -0.025 0.000 1.902 198 A HA 0.176 4.501 4.320 0.009 0.000 0.217 198 A C 2.510 180.060 177.584 -0.057 0.000 1.181 198 A CA 2.095 54.117 52.037 -0.026 0.000 0.623 198 A CB -1.004 17.961 19.000 -0.059 0.000 0.818 198 A HN 1.072 nan 8.150 nan 0.000 0.443 199 A N -0.081 122.670 122.820 -0.115 0.000 1.902 199 A HA 0.157 4.483 4.320 0.009 0.000 0.217 199 A C 2.514 179.809 177.584 -0.481 0.000 1.181 199 A CA 2.107 53.964 52.037 -0.299 0.000 0.623 199 A CB -1.049 17.820 19.000 -0.219 0.000 0.818 199 A HN 1.069 nan 8.150 nan 0.000 0.443 200 A N -1.370 121.282 122.820 -0.281 0.000 1.933 200 A HA -0.085 4.240 4.320 0.009 0.000 0.218 200 A C 2.027 179.691 177.584 0.134 0.000 1.175 200 A CA 1.597 53.615 52.037 -0.030 0.000 0.628 200 A CB -0.715 18.388 19.000 0.170 0.000 0.814 200 A HN 0.705 nan 8.150 nan 0.000 0.444 201 F N 0.699 120.616 119.950 -0.054 0.000 2.365 201 F HA -0.055 4.477 4.527 0.009 0.000 0.300 201 F C 1.899 177.618 175.800 -0.135 0.000 1.090 201 F CA 1.491 59.468 58.000 -0.037 0.000 1.408 201 F CB -0.130 38.833 39.000 -0.062 0.000 1.060 201 F HN 0.136 nan 8.300 nan 0.000 0.534 202 K N -0.833 119.357 120.400 -0.348 0.000 2.218 202 K HA -0.235 4.091 4.320 0.009 0.000 0.205 202 K C 1.555 177.789 176.600 -0.611 0.000 1.046 202 K CA 1.869 57.730 56.287 -0.710 0.000 0.933 202 K CB -0.467 31.225 32.500 -1.347 0.000 0.728 202 K HN 0.403 nan 8.250 nan 0.000 0.454 203 W N 1.085 122.145 121.300 -0.400 0.000 2.519 203 W HA -0.075 4.590 4.660 0.009 0.000 0.266 203 W C 2.068 177.976 176.519 -1.019 0.000 1.253 203 W CA 0.485 57.516 57.345 -0.524 0.000 1.274 203 W CB -0.040 28.997 29.460 -0.705 0.000 1.114 203 W HN 0.127 nan 8.180 nan 0.000 0.596 204 E N 1.641 121.451 120.200 -0.650 0.000 2.118 204 E HA -0.260 4.095 4.350 0.009 0.000 0.195 204 E C 2.125 178.492 176.600 -0.388 0.000 0.992 204 E CA 1.962 58.074 56.400 -0.480 0.000 0.804 204 E CB -0.224 29.012 29.700 -0.773 0.000 0.741 204 E HN 0.418 nan 8.360 nan 0.000 0.458 205 R N -1.214 119.000 120.500 -0.477 0.000 2.148 205 R HA -0.137 4.209 4.340 0.009 0.000 0.227 205 R C 1.694 177.623 176.300 -0.618 0.000 1.103 205 R CA 1.541 57.356 56.100 -0.474 0.000 0.983 205 R CB -0.690 29.312 30.300 -0.497 0.000 0.874 205 R HN 0.232 nan 8.270 nan 0.000 0.451 206 Y N -0.161 119.811 120.300 -0.547 0.000 2.314 206 Y HA 0.064 4.619 4.550 0.009 0.000 0.294 206 Y C 1.789 177.301 175.900 -0.646 0.000 1.119 206 Y CA 0.593 58.154 58.100 -0.899 0.000 1.179 206 Y CB -0.159 37.501 38.460 -1.333 0.000 1.025 206 Y HN -0.097 nan 8.280 nan 0.000 0.541 207 F N -0.375 119.518 119.950 -0.095 0.000 2.250 207 F HA -0.208 4.324 4.527 0.009 0.000 0.301 207 F C 2.438 178.236 175.800 -0.005 0.000 1.077 207 F CA 0.935 58.977 58.000 0.069 0.000 1.348 207 F CB -1.386 37.680 39.000 0.111 0.000 1.040 207 F HN -0.074 nan 8.300 nan 0.000 0.509 208 S N -0.326 115.411 115.700 0.063 0.000 2.402 208 S HA -0.181 4.294 4.470 0.009 0.000 0.229 208 S C 1.975 176.566 174.600 -0.016 0.000 1.021 208 S CA 1.423 59.624 58.200 0.002 0.000 0.974 208 S CB -0.272 62.878 63.200 -0.084 0.000 0.800 208 S HN 0.682 nan 8.310 nan 0.000 0.484 209 E N -0.947 119.188 120.200 -0.108 0.000 2.127 209 E HA -0.023 4.332 4.350 0.009 0.000 0.191 209 E C -0.034 176.638 176.600 0.120 0.000 0.964 209 E CA 0.027 56.385 56.400 -0.071 0.000 0.832 209 E CB -0.203 29.384 29.700 -0.187 0.000 0.790 209 E HN 0.336 nan 8.360 nan 0.000 0.465 210 W N 2.647 124.039 121.300 0.154 0.000 2.170 210 W HA 0.165 4.830 4.660 0.009 0.000 0.336 210 W C 1.111 177.688 176.519 0.098 0.000 1.283 210 W CA 0.169 57.594 57.345 0.133 0.000 1.224 210 W CB 1.021 30.589 29.460 0.179 0.000 1.132 210 W HN 0.104 nan 8.180 nan 0.000 0.571 211 T N -2.006 112.724 114.554 0.293 0.000 3.040 211 T HA -0.031 4.324 4.350 0.009 0.000 0.266 211 T C 0.441 175.205 174.700 0.107 0.000 1.005 211 T CA -0.116 62.084 62.100 0.166 0.000 0.906 211 T CB -0.205 68.736 68.868 0.122 0.000 1.082 211 T HN 0.387 nan 8.240 nan 0.000 0.531 212 N N 1.043 119.798 118.700 0.092 0.000 2.299 212 N HA 0.154 4.899 4.740 0.009 0.000 0.246 212 N C -0.414 175.064 175.510 -0.053 0.000 1.254 212 N CA -0.532 52.518 53.050 -0.000 0.000 0.879 212 N CB 0.120 38.578 38.487 -0.049 0.000 1.214 212 N HN 0.281 nan 8.380 nan 0.000 0.510 213 I N 1.397 121.962 120.570 -0.009 0.000 2.379 213 I HA 0.242 4.418 4.170 0.009 0.000 0.290 213 I C 1.721 177.758 176.117 -0.134 0.000 1.063 213 I CA -0.148 61.097 61.300 -0.092 0.000 1.351 213 I CB 0.678 38.642 38.000 -0.060 0.000 1.410 213 I HN 0.152 nan 8.210 nan 0.000 0.505 214 G N 7.012 115.672 108.800 -0.234 0.000 2.434 214 G HA2 -0.067 3.898 3.960 0.009 0.000 0.214 214 G HA3 -0.067 3.898 3.960 0.009 0.000 0.214 214 G C 0.018 174.925 174.900 0.012 0.000 1.202 214 G CA 0.511 45.492 45.100 -0.197 0.000 0.788 214 G HN 0.741 nan 8.290 nan 0.000 0.539 215 W N -2.649 118.535 121.300 -0.193 0.000 2.989 215 W HA 0.658 5.323 4.660 0.008 0.000 0.344 215 W C -1.946 174.460 176.519 -0.189 0.000 1.233 215 W CA -1.653 55.578 57.345 -0.190 0.000 1.187 215 W CB 0.597 29.968 29.460 -0.149 0.000 1.443 215 W HN 0.108 nan 8.180 nan 0.000 0.573 216 L N 2.601 123.923 121.223 0.164 0.000 2.265 216 L HA 0.490 4.836 4.340 0.009 0.000 0.289 216 L C -0.140 176.929 176.870 0.332 0.000 1.033 216 L CA -0.452 54.477 54.840 0.148 0.000 0.814 216 L CB 0.976 43.109 42.059 0.122 0.000 1.203 216 L HN 0.581 nan 8.230 nan 0.000 0.423 217 E N 4.319 124.710 120.200 0.318 0.000 2.197 217 E HA 0.192 4.547 4.350 0.009 0.000 0.281 217 E C -0.512 176.224 176.600 0.227 0.000 0.995 217 E CA -0.297 56.315 56.400 0.354 0.000 0.808 217 E CB 0.574 30.509 29.700 0.391 0.000 1.093 217 E HN 0.639 nan 8.360 nan 0.000 0.394 218 E N 3.311 123.672 120.200 0.269 0.000 2.183 218 E HA -0.183 4.172 4.350 0.009 0.000 0.196 218 E C -1.798 174.890 176.600 0.147 0.000 1.364 218 E CA 0.225 56.781 56.400 0.260 0.000 0.700 218 E CB -0.548 29.285 29.700 0.221 0.000 1.106 218 E HN 0.581 nan 8.360 nan 0.000 0.347 219 P HA -0.120 nan 4.420 nan 0.000 0.217 219 P C 0.809 178.115 177.300 0.010 0.000 1.150 219 P CA 1.345 64.501 63.100 0.092 0.000 0.832 219 P CB 0.255 32.012 31.700 0.095 0.000 0.787 220 L N -0.868 120.274 121.223 -0.135 0.000 2.323 220 L HA 0.546 4.891 4.340 0.009 0.000 0.265 220 L C -2.548 174.266 176.870 -0.094 0.000 1.012 220 L CA -3.088 51.645 54.840 -0.178 0.000 0.820 220 L CB 1.596 43.386 42.059 -0.450 0.000 1.334 220 L HN -0.310 nan 8.230 nan 0.000 0.427 221 P HA 0.073 nan 4.420 nan 0.000 0.272 221 P C -0.265 177.021 177.300 -0.023 0.000 1.240 221 P CA 0.016 63.127 63.100 0.019 0.000 0.791 221 P CB 0.498 32.224 31.700 0.042 0.000 0.978 222 F N -0.531 119.490 119.950 0.117 0.000 2.693 222 F HA 0.047 4.580 4.527 0.009 0.000 0.303 222 F C 1.761 177.588 175.800 0.045 0.000 1.097 222 F CA 0.389 58.434 58.000 0.074 0.000 1.330 222 F CB -0.328 38.627 39.000 -0.075 0.000 1.067 222 F HN 0.176 nan 8.300 nan 0.000 0.565 223 D N -0.072 120.419 120.400 0.153 0.000 2.123 223 D HA -0.143 4.502 4.640 0.009 0.000 0.196 223 D C 0.924 177.274 176.300 0.084 0.000 0.992 223 D CA 1.254 55.311 54.000 0.095 0.000 0.833 223 D CB -0.028 40.808 40.800 0.060 0.000 0.954 223 D HN 0.260 nan 8.370 nan 0.000 0.455 224 Q N 0.388 120.238 119.800 0.083 0.000 2.626 224 Q HA 0.184 4.530 4.340 0.009 0.000 0.239 224 Q C -1.857 174.211 176.000 0.114 0.000 1.101 224 Q CA -1.583 54.264 55.803 0.073 0.000 0.918 224 Q CB 1.624 30.387 28.738 0.041 0.000 1.151 224 Q HN 0.052 nan 8.270 nan 0.000 0.531 225 P HA -0.236 nan 4.420 nan 0.000 0.218 225 P C 1.273 178.662 177.300 0.148 0.000 1.152 225 P CA 1.358 64.554 63.100 0.160 0.000 0.857 225 P CB 0.472 32.234 31.700 0.104 0.000 0.787 226 Q N -0.760 119.095 119.800 0.092 0.000 2.226 226 Q HA -0.159 4.186 4.340 0.009 0.000 0.204 226 Q C 1.586 177.620 176.000 0.057 0.000 0.975 226 Q CA 1.268 57.112 55.803 0.068 0.000 0.866 226 Q CB -0.897 27.866 28.738 0.041 0.000 0.915 226 Q HN 0.403 nan 8.270 nan 0.000 0.440 227 D N -0.712 119.715 120.400 0.045 0.000 2.178 227 D HA -0.128 4.517 4.640 0.009 0.000 0.202 227 D C 1.712 177.976 176.300 -0.060 0.000 0.974 227 D CA 0.770 54.757 54.000 -0.021 0.000 0.841 227 D CB -0.210 40.555 40.800 -0.058 0.000 0.953 227 D HN 0.310 nan 8.370 nan 0.000 0.478 228 Y N 1.455 121.732 120.300 -0.039 0.000 2.163 228 Y HA -0.155 4.400 4.550 0.009 0.000 0.288 228 Y C 2.541 178.446 175.900 0.009 0.000 1.136 228 Y CA 1.379 59.460 58.100 -0.032 0.000 1.147 228 Y CB -0.327 38.109 38.460 -0.041 0.000 0.987 228 Y HN -0.070 nan 8.280 nan 0.000 0.509 229 A N -0.124 122.794 122.820 0.163 0.000 1.902 229 A HA -0.254 4.072 4.320 0.009 0.000 0.217 229 A C 2.326 179.950 177.584 0.067 0.000 1.181 229 A CA 1.825 53.926 52.037 0.107 0.000 0.623 229 A CB -0.859 18.191 19.000 0.084 0.000 0.818 229 A HN 0.568 nan 8.150 nan 0.000 0.443 230 M N -0.936 118.687 119.600 0.039 0.000 2.065 230 M HA -0.171 4.315 4.480 0.009 0.000 0.259 230 M C 2.099 178.405 176.300 0.010 0.000 1.069 230 M CA 2.346 57.651 55.300 0.009 0.000 1.110 230 M CB -0.245 32.345 32.600 -0.017 0.000 1.328 230 M HN 0.385 nan 8.290 nan 0.000 0.405 231 L N 0.607 121.829 121.223 -0.002 0.000 2.046 231 L HA -0.174 4.171 4.340 0.009 0.000 0.208 231 L C 2.559 179.481 176.870 0.086 0.000 1.077 231 L CA 1.916 56.771 54.840 0.026 0.000 0.747 231 L CB -0.889 41.140 42.059 -0.049 0.000 0.896 231 L HN 0.369 nan 8.230 nan 0.000 0.432 232 R N -0.430 120.120 120.500 0.083 0.000 2.096 232 R HA -0.194 4.151 4.340 0.009 0.000 0.240 232 R C 2.239 178.598 176.300 0.099 0.000 1.139 232 R CA 1.949 58.112 56.100 0.104 0.000 0.952 232 R CB -0.449 29.918 30.300 0.111 0.000 0.854 232 R HN 0.670 nan 8.270 nan 0.000 0.436 233 S N -0.381 115.368 115.700 0.083 0.000 2.555 233 S HA -0.012 4.464 4.470 0.009 0.000 0.230 233 S C 1.607 176.263 174.600 0.094 0.000 0.978 233 S CA 0.409 58.654 58.200 0.075 0.000 0.934 233 S CB -0.040 63.191 63.200 0.053 0.000 0.766 233 S HN 0.404 nan 8.310 nan 0.000 0.533 234 R N -0.040 120.537 120.500 0.128 0.000 2.254 234 R HA 0.396 4.741 4.340 0.009 0.000 0.193 234 R C 0.177 176.664 176.300 0.312 0.000 0.929 234 R CA 0.046 56.268 56.100 0.204 0.000 1.038 234 R CB -0.023 30.371 30.300 0.156 0.000 1.009 234 R HN 0.381 nan 8.270 nan 0.000 0.512 235 L N 0.418 121.798 121.223 0.261 0.000 2.399 235 L HA 0.186 4.531 4.340 0.009 0.000 0.266 235 L C 0.993 177.968 176.870 0.174 0.000 1.114 235 L CA -0.154 54.843 54.840 0.261 0.000 0.804 235 L CB 1.617 43.831 42.059 0.259 0.000 1.146 235 L HN -0.064 nan 8.230 nan 0.000 0.451 236 S N 0.506 116.312 115.700 0.177 0.000 2.631 236 S HA 0.119 4.594 4.470 0.009 0.000 0.217 236 S C 0.020 174.629 174.600 0.015 0.000 0.958 236 S CA -0.261 58.005 58.200 0.110 0.000 0.920 236 S CB -0.174 63.116 63.200 0.150 0.000 0.776 236 S HN 0.454 nan 8.310 nan 0.000 0.517 237 V N -1.429 118.439 119.914 -0.077 0.000 2.962 237 V HA 0.685 4.811 4.120 0.009 0.000 0.313 237 V C -3.193 172.865 176.094 -0.059 0.000 1.099 237 V CA -3.046 59.154 62.300 -0.167 0.000 0.971 237 V CB 1.277 32.788 31.823 -0.521 0.000 1.028 237 V HN -0.206 nan 8.190 nan 0.000 0.430 238 P HA 0.291 nan 4.420 nan 0.000 0.268 238 P C -0.726 176.609 177.300 0.058 0.000 1.208 238 P CA 0.002 63.114 63.100 0.019 0.000 0.777 238 P CB 0.622 32.329 31.700 0.011 0.000 0.875 239 V N 1.290 121.234 119.914 0.050 0.000 2.495 239 V HA 0.684 4.810 4.120 0.009 0.000 0.298 239 V C 0.199 176.299 176.094 0.010 0.000 1.031 239 V CA -0.628 61.737 62.300 0.107 0.000 0.871 239 V CB 1.366 33.299 31.823 0.184 0.000 0.988 239 V HN 0.731 nan 8.190 nan 0.000 0.432 240 A N 3.086 125.897 122.820 -0.015 0.000 2.356 240 A HA 1.068 5.394 4.320 0.009 0.000 0.323 240 A C 0.143 177.759 177.584 0.054 0.000 1.119 240 A CA 0.057 51.968 52.037 -0.211 0.000 0.790 240 A CB 1.982 20.517 19.000 -0.776 0.000 1.273 240 A HN 1.516 nan 8.150 nan 0.000 0.452 241 G N -1.395 107.427 108.800 0.036 0.000 2.325 241 G HA2 0.584 4.550 3.960 0.009 0.000 0.295 241 G HA3 0.584 4.550 3.960 0.009 0.000 0.295 241 G C 0.326 175.232 174.900 0.010 0.000 1.274 241 G CA 0.709 45.907 45.100 0.163 0.000 0.857 241 G HN 2.335 nan 8.290 nan 0.000 0.499 242 G N -0.767 107.933 108.800 -0.166 0.000 2.143 242 G HA2 -0.141 3.825 3.960 0.009 0.000 0.175 242 G HA3 -0.141 3.825 3.960 0.009 0.000 0.175 242 G C 0.917 175.686 174.900 -0.217 0.000 1.004 242 G CA 1.318 46.155 45.100 -0.438 0.000 0.671 242 G HN 1.499 nan 8.290 nan 0.000 0.512 243 E N 0.102 120.201 120.200 -0.168 0.000 2.265 243 E HA -0.116 4.240 4.350 0.009 0.000 0.196 243 E C 1.402 177.785 176.600 -0.362 0.000 0.996 243 E CA 1.245 57.523 56.400 -0.204 0.000 0.832 243 E CB -0.367 29.057 29.700 -0.460 0.000 0.756 243 E HN 0.623 nan 8.360 nan 0.000 0.491 244 N N 0.090 118.524 118.700 -0.443 0.000 2.268 244 N HA 0.096 4.841 4.740 0.009 0.000 0.204 244 N C -0.301 175.001 175.510 -0.347 0.000 1.124 244 N CA -0.453 52.206 53.050 -0.652 0.000 0.838 244 N CB 0.269 38.483 38.487 -0.456 0.000 0.994 244 N HN 0.076 nan 8.380 nan 0.000 0.489 245 M N 0.818 120.205 119.600 -0.355 0.000 2.245 245 M HA 0.051 4.537 4.480 0.009 0.000 0.344 245 M C 1.167 177.425 176.300 -0.069 0.000 1.170 245 M CA 0.590 55.653 55.300 -0.395 0.000 1.135 245 M CB 0.575 32.557 32.600 -1.030 0.000 1.574 245 M HN -0.005 nan 8.290 nan 0.000 0.452 246 K N 0.803 121.166 120.400 -0.062 0.000 2.379 246 K HA 0.283 4.608 4.320 0.009 0.000 0.194 246 K C 0.791 177.402 176.600 0.019 0.000 1.031 246 K CA 0.224 56.526 56.287 0.025 0.000 1.037 246 K CB 0.597 33.079 32.500 -0.031 0.000 0.824 246 K HN 0.930 nan 8.250 nan 0.000 0.516 247 G N 0.138 108.932 108.800 -0.009 0.000 2.328 247 G HA2 0.079 4.044 3.960 0.009 0.000 0.295 247 G HA3 0.079 4.044 3.960 0.009 0.000 0.295 247 G C -2.804 172.153 174.900 0.095 0.000 1.413 247 G CA -0.892 44.244 45.100 0.061 0.000 0.817 247 G HN -0.344 nan 8.290 nan 0.000 0.546 248 P HA -0.060 nan 4.420 nan 0.000 0.216 248 P C 2.145 179.512 177.300 0.111 0.000 1.150 248 P CA 2.368 65.575 63.100 0.177 0.000 0.843 248 P CB 0.136 31.895 31.700 0.098 0.000 0.787 249 A N -0.374 122.473 122.820 0.045 0.000 1.978 249 A HA -0.261 4.065 4.320 0.009 0.000 0.220 249 A C 2.204 179.767 177.584 -0.035 0.000 1.170 249 A CA 1.559 53.605 52.037 0.014 0.000 0.636 249 A CB -1.197 17.803 19.000 -0.000 0.000 0.810 249 A HN 0.246 nan 8.150 nan 0.000 0.448 250 Q N -2.109 117.629 119.800 -0.104 0.000 2.245 250 Q HA -0.094 4.251 4.340 0.009 0.000 0.201 250 Q C 1.587 177.398 176.000 -0.315 0.000 0.955 250 Q CA 1.209 56.876 55.803 -0.226 0.000 0.870 250 Q CB -0.165 28.387 28.738 -0.311 0.000 0.945 250 Q HN 0.888 nan 8.270 nan 0.000 0.461 251 Y N -0.519 119.690 120.300 -0.151 0.000 2.337 251 Y HA -0.174 4.381 4.550 0.009 0.000 0.293 251 Y C 2.263 178.019 175.900 -0.240 0.000 1.123 251 Y CA 0.370 58.343 58.100 -0.212 0.000 1.201 251 Y CB 0.127 38.462 38.460 -0.209 0.000 1.011 251 Y HN -0.101 nan 8.280 nan 0.000 0.545 252 V N 1.511 121.415 119.914 -0.017 0.000 2.231 252 V HA -0.286 3.840 4.120 0.009 0.000 0.248 252 V C -0.368 175.669 176.094 -0.094 0.000 1.054 252 V CA 2.318 64.590 62.300 -0.046 0.000 1.015 252 V CB -1.847 30.027 31.823 0.086 0.000 0.638 252 V HN 0.307 nan 8.190 nan 0.000 0.444 253 P HA -0.126 nan 4.420 nan 0.000 0.217 253 P C 1.927 179.189 177.300 -0.062 0.000 1.150 253 P CA 1.448 64.528 63.100 -0.034 0.000 0.832 253 P CB -0.098 31.590 31.700 -0.020 0.000 0.787 254 L N -1.153 120.011 121.223 -0.097 0.000 2.012 254 L HA -0.160 4.186 4.340 0.009 0.000 0.210 254 L C 2.758 179.542 176.870 -0.143 0.000 1.073 254 L CA 1.431 56.219 54.840 -0.086 0.000 0.748 254 L CB -1.080 40.919 42.059 -0.100 0.000 0.891 254 L HN -0.082 nan 8.230 nan 0.000 0.431 255 L N -1.262 119.765 121.223 -0.327 0.000 2.109 255 L HA -0.119 4.226 4.340 0.009 0.000 0.207 255 L C 2.717 179.387 176.870 -0.334 0.000 1.086 255 L CA 0.776 55.272 54.840 -0.572 0.000 0.760 255 L CB -0.514 40.711 42.059 -1.390 0.000 0.910 255 L HN 0.169 nan 8.230 nan 0.000 0.437 256 S N -0.293 115.306 115.700 -0.168 0.000 2.400 256 S HA -0.230 4.245 4.470 0.009 0.000 0.232 256 S C 1.746 176.406 174.600 0.101 0.000 1.025 256 S CA 1.337 59.642 58.200 0.176 0.000 0.993 256 S CB -0.180 63.123 63.200 0.172 0.000 0.808 256 S HN 0.490 nan 8.310 nan 0.000 0.478 257 Q N -0.129 119.692 119.800 0.035 0.000 2.360 257 Q HA 0.264 4.609 4.340 0.009 0.000 0.202 257 Q C -0.297 175.734 176.000 0.052 0.000 0.915 257 Q CA -0.159 55.673 55.803 0.048 0.000 0.943 257 Q CB 0.214 28.978 28.738 0.043 0.000 1.064 257 Q HN 0.328 nan 8.270 nan 0.000 0.511 258 R N -1.320 119.205 120.500 0.042 0.000 3.422 258 R HA -0.219 4.127 4.340 0.009 0.000 0.267 258 R C 0.380 176.715 176.300 0.059 0.000 1.074 258 R CA 0.325 56.455 56.100 0.050 0.000 0.718 258 R CB -2.926 27.415 30.300 0.069 0.000 1.157 258 R HN 0.375 nan 8.270 nan 0.000 0.440 259 C N -0.247 119.083 119.300 0.050 0.000 2.467 259 C HA 0.114 4.579 4.460 0.009 0.000 0.279 259 C C 1.219 176.286 174.990 0.128 0.000 1.347 259 C CA 0.421 59.505 59.018 0.111 0.000 1.748 259 C CB -0.288 27.503 27.740 0.085 0.000 1.977 259 C HN 0.384 nan 8.230 nan 0.000 0.501 260 L N 0.280 121.529 121.223 0.043 0.000 2.388 260 L HA 0.356 4.701 4.340 0.009 0.000 0.264 260 L C 0.135 176.986 176.870 -0.032 0.000 0.998 260 L CA -0.362 54.491 54.840 0.021 0.000 0.817 260 L CB 1.616 43.654 42.059 -0.035 0.000 1.338 260 L HN 0.012 nan 8.230 nan 0.000 0.414 261 D N 1.684 122.051 120.400 -0.056 0.000 2.249 261 D HA 0.188 4.833 4.640 0.009 0.000 0.205 261 D C 0.173 176.339 176.300 -0.222 0.000 0.962 261 D CA 1.412 55.344 54.000 -0.114 0.000 0.860 261 D CB 0.983 41.720 40.800 -0.106 0.000 0.955 261 D HN 0.261 nan 8.370 nan 0.000 0.505 262 I N 1.612 122.016 120.570 -0.277 0.000 2.534 262 I HA 0.247 4.423 4.170 0.009 0.000 0.288 262 I C -0.158 175.763 176.117 -0.327 0.000 1.077 262 I CA -0.921 60.136 61.300 -0.406 0.000 1.051 262 I CB 2.630 40.198 38.000 -0.720 0.000 1.234 262 I HN -0.178 nan 8.210 nan 0.000 0.425 263 I N 2.531 122.906 120.570 -0.325 0.000 2.566 263 I HA 0.514 4.689 4.170 0.009 0.000 0.303 263 I C -0.591 175.366 176.117 -0.267 0.000 0.983 263 I CA -0.302 60.815 61.300 -0.306 0.000 1.235 263 I CB 1.387 39.063 38.000 -0.540 0.000 1.386 263 I HN 0.647 nan 8.210 nan 0.000 0.494 264 Q N 4.456 124.179 119.800 -0.128 0.000 3.048 264 Q HA 0.376 4.721 4.340 0.009 0.000 0.337 264 Q C -2.542 173.529 176.000 0.120 0.000 0.845 264 Q CA -1.776 54.029 55.803 0.004 0.000 0.942 264 Q CB 1.058 29.840 28.738 0.073 0.000 1.454 264 Q HN 0.534 nan 8.270 nan 0.000 0.392 265 P HA -0.033 nan 4.420 nan 0.000 0.269 265 P C -0.595 176.987 177.300 0.470 0.000 1.215 265 P CA 0.165 63.407 63.100 0.237 0.000 0.780 265 P CB 1.070 32.745 31.700 -0.042 0.000 0.898 266 D N 1.311 121.995 120.400 0.474 0.000 2.492 266 D HA 0.105 4.750 4.640 0.009 0.000 0.248 266 D C 1.296 177.795 176.300 0.331 0.000 1.101 266 D CA -0.728 53.525 54.000 0.423 0.000 0.840 266 D CB 1.916 42.947 40.800 0.384 0.000 1.209 266 D HN -0.098 nan 8.370 nan 0.000 0.524 267 V N 4.364 124.253 119.914 -0.041 0.000 2.370 267 V HA -0.267 3.859 4.120 0.009 0.000 0.252 267 V C 2.330 178.432 176.094 0.013 0.000 1.068 267 V CA 1.658 63.798 62.300 -0.267 0.000 1.061 267 V CB -0.387 31.111 31.823 -0.540 0.000 0.656 267 V HN 0.702 nan 8.190 nan 0.000 0.455 268 M N -1.718 117.925 119.600 0.070 0.000 2.558 268 M HA -0.013 4.473 4.480 0.009 0.000 0.255 268 M C 1.973 178.373 176.300 0.168 0.000 1.113 268 M CA 0.939 56.304 55.300 0.109 0.000 1.097 268 M CB -0.253 32.416 32.600 0.115 0.000 1.426 268 M HN 0.448 nan 8.290 nan 0.000 0.488 269 H N 0.200 119.343 119.070 0.122 0.000 2.604 269 H HA 0.156 4.718 4.556 0.009 0.000 0.273 269 H C 0.616 176.000 175.328 0.094 0.000 0.971 269 H CA 0.423 56.535 56.048 0.106 0.000 1.249 269 H CB 0.658 30.476 29.762 0.094 0.000 1.449 269 H HN 0.194 nan 8.280 nan 0.000 0.512 270 V N 0.214 120.261 119.914 0.222 0.000 3.441 270 V HA 0.163 4.288 4.120 0.009 0.000 0.300 270 V C 0.662 176.812 176.094 0.093 0.000 1.062 270 V CA -0.778 61.619 62.300 0.161 0.000 1.064 270 V CB 0.760 32.730 31.823 0.245 0.000 1.197 270 V HN 0.199 nan 8.190 nan 0.000 0.451 271 N N 2.277 121.020 118.700 0.071 0.000 3.210 271 N HA 0.381 5.126 4.740 0.009 0.000 0.314 271 N C 0.532 176.079 175.510 0.062 0.000 1.291 271 N CA 1.175 54.251 53.050 0.043 0.000 1.202 271 N CB -0.282 38.217 38.487 0.019 0.000 1.475 271 N HN 1.363 nan 8.380 nan 0.000 0.554 272 G N 0.320 109.166 108.800 0.076 0.000 2.663 272 G HA2 -0.245 3.721 3.960 0.009 0.000 0.686 272 G HA3 -0.245 3.721 3.960 0.009 0.000 0.686 272 G C 0.592 175.555 174.900 0.104 0.000 1.288 272 G CA -0.632 44.509 45.100 0.068 0.000 0.836 272 G HN 0.215 nan 8.290 nan 0.000 0.584 273 I N 0.291 120.907 120.570 0.077 0.000 2.493 273 I HA 0.019 4.194 4.170 0.009 0.000 0.254 273 I C 2.004 178.197 176.117 0.126 0.000 1.160 273 I CA 2.354 63.731 61.300 0.128 0.000 1.445 273 I CB -0.250 37.839 38.000 0.149 0.000 1.086 273 I HN 0.544 nan 8.210 nan 0.000 0.433 274 D N 0.170 120.617 120.400 0.077 0.000 2.137 274 D HA -0.128 4.518 4.640 0.009 0.000 0.202 274 D C 1.979 178.293 176.300 0.023 0.000 0.970 274 D CA 0.965 54.969 54.000 0.005 0.000 0.837 274 D CB -0.137 40.677 40.800 0.023 0.000 0.981 274 D HN 0.480 nan 8.370 nan 0.000 0.475 275 E N 0.216 120.457 120.200 0.067 0.000 2.077 275 E HA -0.160 4.195 4.350 0.009 0.000 0.193 275 E C 1.974 178.637 176.600 0.104 0.000 0.989 275 E CA 0.437 56.882 56.400 0.074 0.000 0.800 275 E CB -0.212 29.535 29.700 0.080 0.000 0.746 275 E HN 0.217 nan 8.360 nan 0.000 0.452 276 F N 2.092 122.047 119.950 0.008 0.000 2.069 276 F HA -0.218 4.314 4.527 0.010 0.000 0.298 276 F C 2.333 178.110 175.800 -0.039 0.000 1.113 276 F CA 1.659 59.667 58.000 0.013 0.000 1.214 276 F CB -0.010 39.015 39.000 0.042 0.000 0.978 276 F HN -0.185 nan 8.300 nan 0.000 0.474 277 R N 0.221 120.732 120.500 0.017 0.000 2.105 277 R HA -0.175 4.171 4.340 0.009 0.000 0.239 277 R C 1.844 178.032 176.300 -0.186 0.000 1.135 277 R CA 1.590 57.593 56.100 -0.161 0.000 0.967 277 R CB -0.733 29.409 30.300 -0.263 0.000 0.861 277 R HN 0.350 nan 8.270 nan 0.000 0.442 278 D N 0.439 120.772 120.400 -0.111 0.000 2.149 278 D HA -0.158 4.487 4.640 0.009 0.000 0.198 278 D C 1.962 178.198 176.300 -0.107 0.000 0.990 278 D CA 1.047 55.008 54.000 -0.065 0.000 0.839 278 D CB -0.473 40.324 40.800 -0.005 0.000 0.948 278 D HN 0.249 nan 8.370 nan 0.000 0.460 279 C N 0.568 119.759 119.300 -0.181 0.000 2.398 279 C HA -0.133 4.332 4.460 0.009 0.000 0.276 279 C C 2.918 177.676 174.990 -0.387 0.000 1.222 279 C CA 0.375 59.215 59.018 -0.297 0.000 1.746 279 C CB -1.191 26.319 27.740 -0.383 0.000 2.039 279 C HN 0.363 nan 8.230 nan 0.000 0.470 280 L N 0.112 121.078 121.223 -0.429 0.000 2.056 280 L HA -0.175 4.171 4.340 0.009 0.000 0.207 280 L C 2.900 179.608 176.870 -0.271 0.000 1.078 280 L CA 1.275 55.898 54.840 -0.360 0.000 0.749 280 L CB -0.947 40.910 42.059 -0.336 0.000 0.901 280 L HN 0.334 nan 8.230 nan 0.000 0.433 281 Q N 0.047 119.703 119.800 -0.239 0.000 2.061 281 Q HA -0.226 4.120 4.340 0.009 0.000 0.204 281 Q C 2.311 178.137 176.000 -0.291 0.000 0.984 281 Q CA 1.549 57.169 55.803 -0.305 0.000 0.846 281 Q CB -0.693 27.956 28.738 -0.148 0.000 0.902 281 Q HN 0.354 nan 8.270 nan 0.000 0.421 282 L N 0.811 121.998 121.223 -0.060 0.000 2.013 282 L HA -0.195 4.150 4.340 0.009 0.000 0.212 282 L C 2.209 179.149 176.870 0.117 0.000 1.073 282 L CA 2.284 57.202 54.840 0.129 0.000 0.753 282 L CB -0.972 41.145 42.059 0.096 0.000 0.890 282 L HN 0.179 nan 8.230 nan 0.000 0.432 283 A N -0.650 122.120 122.820 -0.083 0.000 1.873 283 A HA -0.251 4.075 4.320 0.009 0.000 0.218 283 A C 2.355 179.919 177.584 -0.033 0.000 1.193 283 A CA 1.895 53.876 52.037 -0.094 0.000 0.629 283 A CB -0.615 18.246 19.000 -0.230 0.000 0.826 283 A HN 0.445 nan 8.150 nan 0.000 0.447 284 R N -1.296 119.114 120.500 -0.150 0.000 2.096 284 R HA -0.176 4.169 4.340 0.009 0.000 0.240 284 R C 1.943 178.185 176.300 -0.097 0.000 1.139 284 R CA 1.834 57.828 56.100 -0.176 0.000 0.952 284 R CB -1.063 29.021 30.300 -0.359 0.000 0.854 284 R HN 0.713 nan 8.270 nan 0.000 0.436 285 Y N -0.899 119.421 120.300 0.033 0.000 2.352 285 Y HA -0.081 4.474 4.550 0.009 0.000 0.292 285 Y C 2.006 177.865 175.900 -0.068 0.000 1.136 285 Y CA 0.376 58.462 58.100 -0.023 0.000 1.227 285 Y CB -0.590 37.838 38.460 -0.053 0.000 0.991 285 Y HN -0.036 nan 8.280 nan 0.000 0.545 286 F N -0.552 119.462 119.950 0.106 0.000 2.780 286 F HA 0.241 4.773 4.527 0.009 0.000 0.299 286 F C 1.834 177.653 175.800 0.033 0.000 1.146 286 F CA 0.746 58.779 58.000 0.055 0.000 1.428 286 F CB -0.078 38.935 39.000 0.022 0.000 1.115 286 F HN 0.111 nan 8.300 nan 0.000 0.583 287 G N 1.321 110.226 108.800 0.175 0.000 2.221 287 G HA2 -0.204 3.761 3.960 0.009 0.000 0.265 287 G HA3 -0.204 3.761 3.960 0.009 0.000 0.265 287 G C -0.072 174.888 174.900 0.100 0.000 1.041 287 G CA 0.257 45.431 45.100 0.123 0.000 0.807 287 G HN 0.500 nan 8.290 nan 0.000 0.502 288 V N -4.033 115.917 119.914 0.059 0.000 3.019 288 V HA 0.884 5.010 4.120 0.009 0.000 0.317 288 V C 0.624 176.651 176.094 -0.112 0.000 1.094 288 V CA -1.781 60.498 62.300 -0.035 0.000 1.000 288 V CB 1.598 33.380 31.823 -0.069 0.000 1.060 288 V HN 0.349 nan 8.190 nan 0.000 0.443 289 R N 0.807 121.168 120.500 -0.231 0.000 2.543 289 R HA 0.814 5.159 4.340 0.009 0.000 0.268 289 R C -0.378 175.729 176.300 -0.321 0.000 1.067 289 R CA -0.004 55.894 56.100 -0.337 0.000 1.142 289 R CB 1.599 31.543 30.300 -0.592 0.000 1.110 289 R HN 1.132 nan 8.270 nan 0.000 0.549 290 A N 0.652 123.294 122.820 -0.296 0.000 2.414 290 A HA 0.378 4.703 4.320 0.009 0.000 0.286 290 A C -1.136 176.332 177.584 -0.193 0.000 1.073 290 A CA -0.433 51.441 52.037 -0.271 0.000 0.727 290 A CB 1.763 20.607 19.000 -0.260 0.000 1.215 290 A HN 0.473 nan 8.150 nan 0.000 0.430 291 S N 2.289 117.882 115.700 -0.179 0.000 2.774 291 S HA 0.617 5.093 4.470 0.009 0.000 0.297 291 S C 0.100 174.766 174.600 0.110 0.000 1.143 291 S CA 0.155 58.348 58.200 -0.013 0.000 1.090 291 S CB 0.538 63.694 63.200 -0.074 0.000 1.019 291 S HN 1.978 nan 8.310 nan 0.000 0.482 292 A N 3.758 126.697 122.820 0.199 0.000 2.540 292 A HA 0.270 4.595 4.320 0.009 0.000 0.239 292 A C 0.097 177.863 177.584 0.305 0.000 1.061 292 A CA 0.220 52.441 52.037 0.307 0.000 0.758 292 A CB -0.344 18.923 19.000 0.446 0.000 0.991 292 A HN 1.013 nan 8.150 nan 0.000 0.502 293 H N 1.443 120.651 119.070 0.229 0.000 2.722 293 H HA 0.459 5.020 4.556 0.008 0.000 0.328 293 H C 0.394 175.810 175.328 0.147 0.000 1.067 293 H CA 0.681 56.850 56.048 0.202 0.000 1.447 293 H CB 0.859 30.727 29.762 0.177 0.000 1.469 293 H HN 0.670 nan 8.280 nan 0.000 0.544 294 A N 4.871 127.461 122.820 -0.384 0.000 2.524 294 A HA 0.029 4.355 4.320 0.009 0.000 0.267 294 A C 0.683 178.031 177.584 -0.393 0.000 0.881 294 A CA -0.451 51.409 52.037 -0.294 0.000 1.077 294 A CB -1.058 17.822 19.000 -0.200 0.000 1.220 294 A HN 0.848 nan 8.150 nan 0.000 0.488 295 Y N 1.267 121.187 120.300 -0.633 0.000 2.128 295 Y HA -0.163 4.392 4.550 0.008 0.000 0.284 295 Y C 0.658 176.438 175.900 -0.200 0.000 1.154 295 Y CA 2.162 60.048 58.100 -0.356 0.000 1.149 295 Y CB 0.200 38.538 38.460 -0.204 0.000 0.976 295 Y HN 0.373 nan 8.280 nan 0.000 0.505 296 D N -0.437 119.867 120.400 -0.159 0.000 2.387 296 D HA 0.423 5.068 4.640 0.009 0.000 0.251 296 D C 0.033 176.227 176.300 -0.177 0.000 1.141 296 D CA 1.120 55.036 54.000 -0.141 0.000 0.987 296 D CB 1.113 41.948 40.800 0.059 0.000 1.116 296 D HN 0.483 nan 8.370 nan 0.000 0.491 297 G N -0.802 107.907 108.800 -0.152 0.000 2.785 297 G HA2 0.025 3.990 3.960 0.009 0.000 0.686 297 G HA3 0.025 3.990 3.960 0.009 0.000 0.686 297 G C 0.092 174.840 174.900 -0.253 0.000 1.155 297 G CA 0.201 45.204 45.100 -0.162 0.000 0.760 297 G HN 0.484 nan 8.290 nan 0.000 0.624 298 S N 0.750 116.333 115.700 -0.196 0.000 3.984 298 S HA 0.204 4.679 4.470 0.009 0.000 0.221 298 S C 2.020 176.532 174.600 -0.148 0.000 1.149 298 S CA 1.292 59.358 58.200 -0.223 0.000 0.950 298 S CB -0.589 62.511 63.200 -0.166 0.000 1.216 298 S HN 1.709 nan 8.310 nan 0.000 0.547 299 L N 3.064 124.241 121.223 -0.078 0.000 2.027 299 L HA 0.109 4.455 4.340 0.009 0.000 0.206 299 L C 2.424 179.358 176.870 0.107 0.000 1.074 299 L CA 2.985 57.832 54.840 0.012 0.000 0.745 299 L CB -1.004 41.095 42.059 0.067 0.000 0.898 299 L HN 0.617 nan 8.230 nan 0.000 0.433 300 S N -0.694 115.037 115.700 0.051 0.000 2.382 300 S HA -0.270 4.206 4.470 0.009 0.000 0.228 300 S C 2.212 176.797 174.600 -0.025 0.000 1.027 300 S CA 1.096 59.324 58.200 0.046 0.000 0.991 300 S CB -0.760 62.427 63.200 -0.022 0.000 0.823 300 S HN 0.571 nan 8.310 nan 0.000 0.469 301 R N 0.500 120.934 120.500 -0.110 0.000 2.105 301 R HA -0.056 4.290 4.340 0.009 0.000 0.239 301 R C 2.317 178.532 176.300 -0.142 0.000 1.135 301 R CA 1.426 57.428 56.100 -0.164 0.000 0.967 301 R CB -0.513 29.600 30.300 -0.312 0.000 0.861 301 R HN 0.463 nan 8.270 nan 0.000 0.442 302 L N 0.004 121.115 121.223 -0.187 0.000 2.046 302 L HA -0.149 4.197 4.340 0.009 0.000 0.208 302 L C 1.648 178.149 176.870 -0.616 0.000 1.077 302 L CA 1.743 56.328 54.840 -0.426 0.000 0.747 302 L CB -0.732 41.042 42.059 -0.474 0.000 0.896 302 L HN 0.182 nan 8.230 nan 0.000 0.432 303 Y N -0.190 119.969 120.300 -0.235 0.000 2.165 303 Y HA -0.257 4.298 4.550 0.009 0.000 0.286 303 Y C 2.566 178.515 175.900 0.083 0.000 1.155 303 Y CA 1.799 59.922 58.100 0.039 0.000 1.164 303 Y CB -0.905 37.623 38.460 0.112 0.000 0.978 303 Y HN 0.328 nan 8.280 nan 0.000 0.513 304 A N -0.129 122.716 122.820 0.042 0.000 1.933 304 A HA -0.164 4.161 4.320 0.009 0.000 0.218 304 A C 2.212 179.925 177.584 0.214 0.000 1.175 304 A CA 1.654 53.740 52.037 0.082 0.000 0.628 304 A CB -1.063 17.935 19.000 -0.004 0.000 0.814 304 A HN 0.480 nan 8.150 nan 0.000 0.444 305 L N -1.851 119.415 121.223 0.071 0.000 2.056 305 L HA -0.145 4.200 4.340 0.009 0.000 0.207 305 L C 2.464 179.462 176.870 0.214 0.000 1.078 305 L CA 1.070 55.962 54.840 0.088 0.000 0.749 305 L CB -0.623 41.416 42.059 -0.032 0.000 0.901 305 L HN 0.313 nan 8.230 nan 0.000 0.433 306 F N 0.453 120.515 119.950 0.186 0.000 2.095 306 F HA -0.242 4.290 4.527 0.009 0.000 0.298 306 F C 2.660 178.748 175.800 0.480 0.000 1.104 306 F CA 0.979 59.117 58.000 0.231 0.000 1.232 306 F CB -1.405 37.647 39.000 0.087 0.000 0.987 306 F HN 0.032 nan 8.300 nan 0.000 0.475 307 A N -0.627 122.672 122.820 0.798 0.000 1.883 307 A HA -0.290 4.036 4.320 0.009 0.000 0.217 307 A C 2.149 179.980 177.584 0.412 0.000 1.186 307 A CA 2.000 54.399 52.037 0.603 0.000 0.624 307 A CB -0.960 18.393 19.000 0.588 0.000 0.822 307 A HN 0.378 nan 8.150 nan 0.000 0.444 308 Q N -0.557 119.462 119.800 0.365 0.000 2.167 308 Q HA 0.046 4.392 4.340 0.009 0.000 0.202 308 Q C 1.990 178.153 176.000 0.272 0.000 0.970 308 Q CA 1.650 57.613 55.803 0.268 0.000 0.855 308 Q CB -0.523 28.354 28.738 0.231 0.000 0.911 308 Q HN 0.603 nan 8.270 nan 0.000 0.438 309 A N -1.217 121.790 122.820 0.312 0.000 2.015 309 A HA -0.118 4.207 4.320 0.009 0.000 0.219 309 A C 1.824 179.619 177.584 0.351 0.000 1.163 309 A CA 1.252 53.466 52.037 0.296 0.000 0.646 309 A CB -0.470 18.698 19.000 0.280 0.000 0.806 309 A HN 0.510 nan 8.150 nan 0.000 0.448 310 C N -0.592 118.944 119.300 0.393 0.000 2.693 310 C HA 0.470 4.935 4.460 0.009 0.000 0.286 310 C C 0.286 175.585 174.990 0.515 0.000 1.277 310 C CA -0.599 58.668 59.018 0.414 0.000 1.705 310 C CB -1.943 26.047 27.740 0.417 0.000 1.879 310 C HN 0.489 nan 8.230 nan 0.000 0.607 311 L N 3.301 124.763 121.223 0.399 0.000 2.295 311 L HA 0.555 4.901 4.340 0.009 0.000 0.285 311 L C -2.223 174.554 176.870 -0.155 0.000 1.035 311 L CA -2.179 52.758 54.840 0.162 0.000 0.806 311 L CB 0.805 42.918 42.059 0.090 0.000 1.214 311 L HN -0.087 nan 8.230 nan 0.000 0.426 312 P HA 0.196 nan 4.420 nan 0.000 0.271 312 P C -2.764 174.330 177.300 -0.344 0.000 1.233 312 P CA -1.186 61.417 63.100 -0.829 0.000 0.789 312 P CB -0.546 30.813 31.700 -0.568 0.000 0.951 313 P HA -0.044 nan 4.420 nan 0.000 0.269 313 P C 0.928 178.189 177.300 -0.066 0.000 1.215 313 P CA -0.041 62.980 63.100 -0.133 0.000 0.780 313 P CB 0.379 31.886 31.700 -0.321 0.000 0.898 314 W N 2.184 123.471 121.300 -0.021 0.000 2.737 314 W HA 0.085 4.751 4.660 0.009 0.000 0.262 314 W C -0.212 176.303 176.519 -0.006 0.000 1.282 314 W CA 0.335 57.663 57.345 -0.028 0.000 1.386 314 W CB -0.929 28.517 29.460 -0.023 0.000 1.099 314 W HN 0.382 nan 8.180 nan 0.000 0.621 315 S N 0.514 115.700 115.700 -0.858 0.000 2.732 315 S HA 0.445 4.920 4.470 0.009 0.000 0.293 315 S C 0.088 174.406 174.600 -0.471 0.000 1.159 315 S CA -0.865 56.854 58.200 -0.800 0.000 0.847 315 S CB 2.224 64.537 63.200 -1.477 0.000 1.169 315 S HN 0.036 nan 8.310 nan 0.000 0.501 316 K N 0.006 120.207 120.400 -0.330 0.000 2.397 316 K HA 0.324 4.650 4.320 0.009 0.000 0.202 316 K C -0.258 176.239 176.600 -0.171 0.000 1.022 316 K CA 0.014 56.169 56.287 -0.220 0.000 1.141 316 K CB -0.064 32.351 32.500 -0.142 0.000 0.857 316 K HN 0.504 nan 8.250 nan 0.000 0.514 317 M N 1.984 121.464 119.600 -0.199 0.000 2.194 317 M HA 0.041 4.526 4.480 0.009 0.000 0.347 317 M C 1.413 177.734 176.300 0.034 0.000 1.439 317 M CA 0.140 55.383 55.300 -0.095 0.000 1.131 317 M CB 0.883 33.411 32.600 -0.119 0.000 1.733 317 M HN 0.041 nan 8.290 nan 0.000 0.467 318 K N 3.456 123.880 120.400 0.041 0.000 2.113 318 K HA -0.215 4.110 4.320 0.009 0.000 0.208 318 K C 0.599 177.302 176.600 0.172 0.000 1.047 318 K CA 2.367 58.715 56.287 0.102 0.000 0.928 318 K CB 0.046 32.569 32.500 0.038 0.000 0.716 318 K HN 0.807 nan 8.250 nan 0.000 0.446 319 N N -0.379 118.353 118.700 0.054 0.000 2.291 319 N HA 0.072 4.817 4.740 0.009 0.000 0.244 319 N C -1.192 174.264 175.510 -0.091 0.000 1.216 319 N CA -0.398 52.630 53.050 -0.037 0.000 0.879 319 N CB 0.872 39.354 38.487 -0.009 0.000 1.167 319 N HN 0.138 nan 8.380 nan 0.000 0.515 320 D N 0.374 120.713 120.400 -0.102 0.000 2.978 320 D HA 0.063 4.708 4.640 0.009 0.000 0.268 320 D C -0.339 175.893 176.300 -0.113 0.000 1.252 320 D CA -0.371 53.605 54.000 -0.040 0.000 0.771 320 D CB -0.221 40.627 40.800 0.081 0.000 1.361 320 D HN 0.459 nan 8.370 nan 0.000 0.558 321 H N 0.772 119.779 119.070 -0.105 0.000 3.182 321 H HA 0.328 4.889 4.556 0.009 0.000 0.254 321 H C -0.631 174.657 175.328 -0.068 0.000 1.197 321 H CA -0.439 55.325 56.048 -0.473 0.000 1.061 321 H CB 0.560 30.075 29.762 -0.411 0.000 1.722 321 H HN 0.142 nan 8.280 nan 0.000 0.662 322 I N 2.358 123.064 120.570 0.227 0.000 2.569 322 I HA 0.267 4.442 4.170 0.009 0.000 0.290 322 I C -1.020 175.299 176.117 0.337 0.000 1.088 322 I CA -0.649 60.862 61.300 0.351 0.000 1.047 322 I CB 2.514 40.627 38.000 0.187 0.000 1.237 322 I HN 0.057 nan 8.210 nan 0.000 0.421 323 E N 8.220 128.582 120.200 0.271 0.000 2.383 323 E HA 0.320 4.675 4.350 0.009 0.000 0.264 323 E C -2.323 174.396 176.600 0.197 0.000 1.050 323 E CA -1.171 55.314 56.400 0.142 0.000 0.896 323 E CB -0.003 29.683 29.700 -0.024 0.000 0.982 323 E HN 0.374 nan 8.360 nan 0.000 0.424 324 P HA 0.185 nan 4.420 nan 0.000 0.276 324 P C -0.500 177.014 177.300 0.356 0.000 1.252 324 P CA -0.172 63.123 63.100 0.324 0.000 0.802 324 P CB 0.937 32.909 31.700 0.454 0.000 1.035 325 I N -0.092 120.635 120.570 0.261 0.000 2.648 325 I HA 0.249 4.425 4.170 0.009 0.000 0.304 325 I C 0.934 177.002 176.117 -0.081 0.000 1.009 325 I CA -1.072 60.337 61.300 0.182 0.000 1.114 325 I CB 1.681 39.786 38.000 0.176 0.000 1.293 325 I HN 0.390 nan 8.210 nan 0.000 0.449 326 E N 5.311 125.368 120.200 -0.239 0.000 2.366 326 E HA -0.036 4.319 4.350 0.009 0.000 0.266 326 E C -1.438 174.956 176.600 -0.344 0.000 1.015 326 E CA -0.201 55.781 56.400 -0.697 0.000 0.906 326 E CB 0.790 30.301 29.700 -0.314 0.000 0.979 326 E HN 0.428 nan 8.360 nan 0.000 0.443 327 W N 6.351 127.317 121.300 -0.556 0.000 2.391 327 W HA 0.153 4.819 4.660 0.011 0.000 0.312 327 W C -0.828 175.475 176.519 -0.361 0.000 1.003 327 W CA -0.972 56.177 57.345 -0.326 0.000 1.375 327 W CB 0.957 30.331 29.460 -0.144 0.000 1.253 327 W HN 0.592 nan 8.180 nan 0.000 0.416 328 D N 3.422 123.497 120.400 -0.542 0.000 2.472 328 D HA -0.011 4.634 4.640 0.009 0.000 0.248 328 D C 0.862 176.930 176.300 -0.387 0.000 1.174 328 D CA 0.497 54.200 54.000 -0.494 0.000 0.883 328 D CB 1.214 41.476 40.800 -0.896 0.000 1.149 328 D HN 0.215 nan 8.370 nan 0.000 0.488 329 V N 1.412 121.093 119.914 -0.389 0.000 3.483 329 V HA 0.252 4.378 4.120 0.009 0.000 0.301 329 V C 0.708 176.625 176.094 -0.295 0.000 1.389 329 V CA -0.486 61.599 62.300 -0.357 0.000 1.101 329 V CB -0.419 31.042 31.823 -0.603 0.000 0.971 329 V HN 0.361 nan 8.190 nan 0.000 0.434 330 M N 0.942 120.360 119.600 -0.304 0.000 2.197 330 M HA 0.364 4.849 4.480 0.009 0.000 0.305 330 M C 0.481 176.698 176.300 -0.139 0.000 1.162 330 M CA -0.285 54.832 55.300 -0.305 0.000 1.099 330 M CB 0.133 32.298 32.600 -0.724 0.000 1.430 330 M HN 0.426 nan 8.290 nan 0.000 0.481 331 E N 2.326 122.537 120.200 0.018 0.000 2.585 331 E HA -0.073 4.282 4.350 0.009 0.000 0.252 331 E C -0.938 175.685 176.600 0.037 0.000 0.981 331 E CA 0.422 56.870 56.400 0.080 0.000 0.943 331 E CB 0.173 29.999 29.700 0.211 0.000 0.923 331 E HN 0.535 nan 8.360 nan 0.000 0.486 332 N N 5.944 124.545 118.700 -0.164 0.000 2.976 332 N HA 0.098 4.844 4.740 0.009 0.000 0.249 332 N C -2.463 172.742 175.510 -0.509 0.000 1.258 332 N CA -1.238 51.617 53.050 -0.327 0.000 0.864 332 N CB 1.392 39.737 38.487 -0.237 0.000 1.551 332 N HN 0.203 nan 8.380 nan 0.000 0.607 333 P HA 0.007 nan 4.420 nan 0.000 0.226 333 P C 0.932 177.870 177.300 -0.604 0.000 1.153 333 P CA 0.673 63.277 63.100 -0.826 0.000 0.777 333 P CB -0.020 30.849 31.700 -1.386 0.000 0.794 334 F N 0.025 119.732 119.950 -0.404 0.000 2.604 334 F HA 0.001 4.534 4.527 0.009 0.000 0.298 334 F C 2.553 178.203 175.800 -0.249 0.000 1.131 334 F CA 0.687 58.512 58.000 -0.292 0.000 1.457 334 F CB -1.979 36.872 39.000 -0.248 0.000 1.095 334 F HN -0.036 nan 8.300 nan 0.000 0.574 335 T N -0.633 113.834 114.554 -0.145 0.000 2.849 335 T HA -0.173 4.182 4.350 0.009 0.000 0.270 335 T C 1.373 176.023 174.700 -0.084 0.000 1.066 335 T CA 1.730 63.729 62.100 -0.168 0.000 1.130 335 T CB -0.328 68.439 68.868 -0.169 0.000 0.864 335 T HN 0.105 nan 8.240 nan 0.000 0.481 336 D N 0.444 120.802 120.400 -0.070 0.000 2.328 336 D HA 0.177 4.822 4.640 0.009 0.000 0.226 336 D C 1.861 178.133 176.300 -0.046 0.000 1.066 336 D CA 0.009 53.985 54.000 -0.040 0.000 0.861 336 D CB -0.061 40.719 40.800 -0.035 0.000 0.912 336 D HN 0.416 nan 8.370 nan 0.000 0.521 337 L N -0.139 121.053 121.223 -0.051 0.000 2.127 337 L HA -0.084 4.262 4.340 0.009 0.000 0.211 337 L C 0.731 177.517 176.870 -0.140 0.000 1.089 337 L CA 0.845 55.631 54.840 -0.089 0.000 0.757 337 L CB 0.147 42.149 42.059 -0.095 0.000 0.899 337 L HN -0.143 nan 8.230 nan 0.000 0.434 338 V N -0.690 119.160 119.914 -0.107 0.000 2.495 338 V HA 0.167 4.292 4.120 0.009 0.000 0.298 338 V C 0.052 176.118 176.094 -0.047 0.000 1.031 338 V CA -0.539 61.702 62.300 -0.098 0.000 0.871 338 V CB 1.906 33.670 31.823 -0.098 0.000 0.988 338 V HN 0.019 nan 8.190 nan 0.000 0.432 339 S N 6.383 122.057 115.700 -0.044 0.000 3.869 339 S HA 0.463 4.938 4.470 0.009 0.000 0.241 339 S C -0.500 174.102 174.600 0.004 0.000 1.363 339 S CA -0.166 58.023 58.200 -0.018 0.000 0.894 339 S CB -0.500 62.682 63.200 -0.031 0.000 1.519 339 S HN 0.446 nan 8.310 nan 0.000 0.470 340 L N 2.887 124.140 121.223 0.050 0.000 2.476 340 L HA 0.533 4.879 4.340 0.009 0.000 0.269 340 L C -1.382 175.581 176.870 0.156 0.000 0.965 340 L CA -0.089 54.795 54.840 0.073 0.000 0.845 340 L CB 1.758 43.866 42.059 0.082 0.000 1.259 340 L HN 0.262 nan 8.230 nan 0.000 0.403 341 Q N 4.908 124.707 119.800 -0.003 0.000 2.421 341 Q HA 0.628 4.973 4.340 0.009 0.000 0.280 341 Q C -2.629 173.131 176.000 -0.400 0.000 1.085 341 Q CA -1.699 54.018 55.803 -0.142 0.000 0.807 341 Q CB 2.322 31.036 28.738 -0.040 0.000 1.405 341 Q HN 0.441 nan 8.270 nan 0.000 0.419 342 P HA 0.205 nan 4.420 nan 0.000 0.274 342 P C -0.902 176.135 177.300 -0.439 0.000 1.231 342 P CA -0.261 62.464 63.100 -0.625 0.000 0.790 342 P CB 0.745 31.914 31.700 -0.885 0.000 0.951 343 S N 1.579 117.097 115.700 -0.303 0.000 2.478 343 S HA 0.313 4.788 4.470 0.009 0.000 0.312 343 S C -0.223 174.219 174.600 -0.263 0.000 1.094 343 S CA -0.951 57.094 58.200 -0.257 0.000 1.081 343 S CB 1.032 64.136 63.200 -0.160 0.000 1.007 343 S HN 0.404 nan 8.310 nan 0.000 0.475 344 K N 1.535 121.743 120.400 -0.321 0.000 3.016 344 K HA -0.228 4.098 4.320 0.009 0.000 0.262 344 K C 0.885 177.305 176.600 -0.301 0.000 1.043 344 K CA 0.536 56.663 56.287 -0.266 0.000 0.761 344 K CB -1.997 30.421 32.500 -0.137 0.000 1.230 344 K HN 1.443 nan 8.250 nan 0.000 0.485 345 G N -0.792 107.688 108.800 -0.534 0.000 2.143 345 G HA2 -0.295 3.670 3.960 0.009 0.000 0.249 345 G HA3 -0.295 3.670 3.960 0.009 0.000 0.249 345 G C -0.070 174.694 174.900 -0.228 0.000 0.981 345 G CA 0.544 45.394 45.100 -0.417 0.000 0.665 345 G HN 0.184 nan 8.290 nan 0.000 0.528 346 M N 0.162 119.614 119.600 -0.246 0.000 2.464 346 M HA 0.597 5.082 4.480 0.009 0.000 0.308 346 M C -0.234 175.942 176.300 -0.206 0.000 1.127 346 M CA -0.989 54.198 55.300 -0.189 0.000 0.913 346 M CB 2.037 34.537 32.600 -0.167 0.000 1.689 346 M HN -0.051 nan 8.290 nan 0.000 0.445 347 V N 3.243 123.032 119.914 -0.207 0.000 2.417 347 V HA 0.342 4.467 4.120 0.009 0.000 0.291 347 V C -0.038 175.979 176.094 -0.128 0.000 1.024 347 V CA -0.723 61.482 62.300 -0.158 0.000 0.861 347 V CB 1.267 32.979 31.823 -0.186 0.000 0.985 347 V HN 0.667 nan 8.190 nan 0.000 0.436 348 H N 4.953 123.973 119.070 -0.084 0.000 2.620 348 H HA 0.326 4.887 4.556 0.009 0.000 0.313 348 H C -0.269 175.059 175.328 0.001 0.000 1.075 348 H CA -0.685 55.345 56.048 -0.031 0.000 1.397 348 H CB 1.436 31.174 29.762 -0.039 0.000 1.446 348 H HN 0.369 nan 8.280 nan 0.000 0.493 349 I N 5.720 126.355 120.570 0.108 0.000 2.533 349 I HA 0.042 4.218 4.170 0.009 0.000 0.284 349 I C -1.856 174.362 176.117 0.169 0.000 1.109 349 I CA -2.151 59.239 61.300 0.151 0.000 1.412 349 I CB 0.044 38.161 38.000 0.195 0.000 1.396 349 I HN 0.303 nan 8.210 nan 0.000 0.543 350 P HA 0.112 nan 4.420 nan 0.000 0.265 350 P C 0.232 177.600 177.300 0.114 0.000 1.193 350 P CA 0.003 63.192 63.100 0.150 0.000 0.765 350 P CB 0.597 32.401 31.700 0.175 0.000 0.823 351 K N 1.335 121.758 120.400 0.038 0.000 2.355 351 K HA 0.168 4.493 4.320 0.009 0.000 0.198 351 K C 1.211 177.777 176.600 -0.057 0.000 1.039 351 K CA -0.127 56.149 56.287 -0.018 0.000 1.075 351 K CB 0.546 33.043 32.500 -0.005 0.000 0.870 351 K HN 0.565 nan 8.250 nan 0.000 0.540 352 G N 1.620 110.396 108.800 -0.040 0.000 2.599 352 G HA2 0.070 4.035 3.960 0.009 0.000 0.264 352 G HA3 0.070 4.035 3.960 0.009 0.000 0.264 352 G C -0.413 174.439 174.900 -0.080 0.000 1.200 352 G CA -0.532 44.540 45.100 -0.047 0.000 0.896 352 G HN 0.041 nan 8.290 nan 0.000 0.536 353 K N 0.393 120.754 120.400 -0.065 0.000 2.518 353 K HA 0.300 4.626 4.320 0.009 0.000 0.276 353 K C 1.281 177.837 176.600 -0.074 0.000 0.974 353 K CA 0.870 57.112 56.287 -0.075 0.000 0.986 353 K CB 0.192 32.664 32.500 -0.046 0.000 0.901 353 K HN 1.050 nan 8.250 nan 0.000 0.497 354 G N 2.509 111.250 108.800 -0.098 0.000 2.561 354 G HA2 -0.347 3.618 3.960 0.009 0.000 0.289 354 G HA3 -0.347 3.618 3.960 0.009 0.000 0.289 354 G C 0.701 175.518 174.900 -0.138 0.000 1.169 354 G CA 0.354 45.410 45.100 -0.075 0.000 0.980 354 G HN 0.803 nan 8.290 nan 0.000 0.550 355 I N -0.495 120.060 120.570 -0.025 0.000 3.793 355 I HA 0.522 4.698 4.170 0.009 0.000 0.315 355 I C 1.751 177.937 176.117 0.116 0.000 1.275 355 I CA 0.968 62.304 61.300 0.061 0.000 1.214 355 I CB -0.165 37.913 38.000 0.131 0.000 1.018 355 I HN 2.214 nan 8.210 nan 0.000 0.439 356 G N 1.274 110.086 108.800 0.021 0.000 2.168 356 G HA2 -0.293 3.673 3.960 0.009 0.000 0.257 356 G HA3 -0.293 3.673 3.960 0.009 0.000 0.257 356 G C 0.222 175.139 174.900 0.028 0.000 0.997 356 G CA 0.682 45.796 45.100 0.023 0.000 0.708 356 G HN 0.708 nan 8.290 nan 0.000 0.520 357 T N -1.129 113.435 114.554 0.018 0.000 2.749 357 T HA 0.522 4.877 4.350 0.009 0.000 0.310 357 T C -1.800 172.874 174.700 -0.043 0.000 1.496 357 T CA -0.378 61.714 62.100 -0.014 0.000 1.006 357 T CB 1.557 70.412 68.868 -0.022 0.000 1.457 357 T HN 0.152 nan 8.240 nan 0.000 0.497 358 E N 1.811 121.962 120.200 -0.081 0.000 2.195 358 E HA 0.405 4.760 4.350 0.009 0.000 0.271 358 E C -0.259 176.194 176.600 -0.245 0.000 0.923 358 E CA -0.878 55.440 56.400 -0.137 0.000 0.790 358 E CB 1.589 31.231 29.700 -0.097 0.000 1.155 358 E HN 0.494 nan 8.360 nan 0.000 0.402 359 I N 2.580 122.878 120.570 -0.454 0.000 2.598 359 I HA -0.058 4.117 4.170 0.009 0.000 0.284 359 I C 0.828 176.708 176.117 -0.394 0.000 1.140 359 I CA -0.166 60.780 61.300 -0.591 0.000 1.420 359 I CB -0.470 36.773 38.000 -1.262 0.000 1.387 359 I HN 0.332 nan 8.210 nan 0.000 0.553 360 N N 7.573 126.109 118.700 -0.272 0.000 2.400 360 N HA 0.003 4.748 4.740 0.009 0.000 0.278 360 N C 0.867 176.273 175.510 -0.173 0.000 1.247 360 N CA -0.091 52.857 53.050 -0.171 0.000 0.970 360 N CB 0.627 39.052 38.487 -0.103 0.000 1.312 360 N HN 0.383 nan 8.380 nan 0.000 0.488 361 M N 1.921 121.423 119.600 -0.162 0.000 2.296 361 M HA -0.085 4.400 4.480 0.009 0.000 0.265 361 M C 1.346 177.609 176.300 -0.062 0.000 1.064 361 M CA 0.982 56.202 55.300 -0.133 0.000 1.109 361 M CB -0.488 32.057 32.600 -0.091 0.000 1.396 361 M HN 0.562 nan 8.290 nan 0.000 0.430 362 E N 0.413 120.587 120.200 -0.043 0.000 2.070 362 E HA -0.202 4.153 4.350 0.009 0.000 0.197 362 E C 1.989 178.594 176.600 0.009 0.000 1.004 362 E CA 1.115 57.504 56.400 -0.019 0.000 0.805 362 E CB -0.046 29.643 29.700 -0.018 0.000 0.744 362 E HN 0.362 nan 8.360 nan 0.000 0.451 363 I N 0.776 121.374 120.570 0.047 0.000 2.202 363 I HA -0.194 3.982 4.170 0.009 0.000 0.242 363 I C 2.528 178.791 176.117 0.244 0.000 1.091 363 I CA 0.883 62.300 61.300 0.194 0.000 1.368 363 I CB -1.282 36.816 38.000 0.163 0.000 1.058 363 I HN -0.002 nan 8.210 nan 0.000 0.410 364 V N 1.890 121.851 119.914 0.077 0.000 2.252 364 V HA -0.332 3.793 4.120 0.009 0.000 0.249 364 V C 2.204 178.361 176.094 0.106 0.000 1.056 364 V CA 2.444 64.765 62.300 0.036 0.000 1.022 364 V CB -1.071 30.634 31.823 -0.196 0.000 0.641 364 V HN 0.482 nan 8.190 nan 0.000 0.445 365 N N -0.470 118.263 118.700 0.054 0.000 2.120 365 N HA -0.204 4.541 4.740 0.009 0.000 0.188 365 N C 2.063 177.582 175.510 0.014 0.000 1.024 365 N CA 1.210 54.293 53.050 0.055 0.000 0.852 365 N CB -0.253 38.251 38.487 0.027 0.000 1.003 365 N HN 0.370 nan 8.380 nan 0.000 0.424 366 R N 0.499 120.960 120.500 -0.065 0.000 2.083 366 R HA -0.142 4.203 4.340 0.009 0.000 0.237 366 R C 0.585 176.663 176.300 -0.370 0.000 1.137 366 R CA 1.504 57.426 56.100 -0.296 0.000 0.951 366 R CB -0.105 29.874 30.300 -0.536 0.000 0.851 366 R HN 0.346 nan 8.270 nan 0.000 0.434 367 Y N 0.725 121.123 120.300 0.164 0.000 2.625 367 Y HA 0.224 4.778 4.550 0.007 0.000 0.285 367 Y C -0.057 176.019 175.900 0.294 0.000 1.168 367 Y CA -0.413 57.846 58.100 0.265 0.000 1.250 367 Y CB -0.045 38.653 38.460 0.396 0.000 1.130 367 Y HN -0.081 nan 8.280 nan 0.000 0.526 368 K N 1.276 121.841 120.400 0.275 0.000 2.473 368 K HA -0.164 4.161 4.320 0.009 0.000 0.277 368 K C -0.195 176.583 176.600 0.297 0.000 1.052 368 K CA -0.203 56.231 56.287 0.245 0.000 1.114 368 K CB 0.219 32.803 32.500 0.139 0.000 0.869 368 K HN 0.391 nan 8.250 nan 0.000 0.481 369 W N 6.543 127.916 121.300 0.123 0.000 2.322 369 W HA -0.033 4.628 4.660 0.001 0.000 0.328 369 W C 0.499 177.009 176.519 -0.014 0.000 1.395 369 W CA -0.275 57.117 57.345 0.079 0.000 1.267 369 W CB 0.383 29.868 29.460 0.042 0.000 1.259 369 W HN 0.722 nan 8.180 nan 0.000 0.560 370 D N 3.115 123.278 120.400 -0.394 0.000 2.349 370 D HA 0.086 4.732 4.640 0.009 0.000 0.224 370 D C 1.674 177.474 176.300 -0.834 0.000 1.029 370 D CA 0.613 54.330 54.000 -0.472 0.000 0.879 370 D CB -0.336 40.322 40.800 -0.235 0.000 0.906 370 D HN 0.771 nan 8.370 nan 0.000 0.528 371 G N 0.178 107.875 108.800 -1.839 0.000 2.199 371 G HA2 -0.293 3.672 3.960 0.009 0.000 0.254 371 G HA3 -0.293 3.672 3.960 0.009 0.000 0.254 371 G C 0.387 174.694 174.900 -0.988 0.000 0.982 371 G CA 0.385 44.349 45.100 -1.893 0.000 0.632 371 G HN 0.826 nan 8.290 nan 0.000 0.529 372 S N 0.328 115.700 115.700 -0.548 0.000 2.565 372 S HA 0.746 5.221 4.470 0.009 0.000 0.276 372 S C 0.610 175.335 174.600 0.209 0.000 1.326 372 S CA 0.410 58.547 58.200 -0.104 0.000 1.045 372 S CB 1.974 65.125 63.200 -0.081 0.000 0.918 372 S HN 1.870 nan 8.310 nan 0.000 0.505 373 A N 2.536 125.430 122.820 0.124 0.000 2.407 373 A HA 0.562 4.887 4.320 0.009 0.000 0.248 373 A C -0.280 177.348 177.584 0.074 0.000 1.082 373 A CA -0.682 51.387 52.037 0.054 0.000 0.785 373 A CB -0.334 18.714 19.000 0.079 0.000 1.020 373 A HN 0.997 nan 8.150 nan 0.000 0.489 374 Y N -0.286 120.089 120.300 0.125 0.000 2.485 374 Y HA 0.577 5.135 4.550 0.013 0.000 0.345 374 Y C 0.302 176.323 175.900 0.203 0.000 0.998 374 Y CA -0.791 57.354 58.100 0.075 0.000 1.059 374 Y CB 0.511 38.894 38.460 -0.128 0.000 1.234 374 Y HN 1.121 nan 8.280 nan 0.000 0.461 375 E N 0.000 120.394 120.200 0.323 0.000 2.725 375 E HA 0.000 4.355 4.350 0.009 0.000 0.291 375 E CA 0.000 56.553 56.400 0.256 0.000 0.976 375 E CB 0.000 29.918 29.700 0.363 0.000 0.812 375 E HN 0.000 nan 8.360 nan 0.000 0.440