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 1yve_1_J DATA FIRST_RESID 86 DATA SEQUENCE FDFDSSVFKK EKVTLSGHDE YIVRGGRNLF PLLPDAFKGI KQIGVIGWGS DATA SEQUENCE QAPAQAQNLK DSLTEAKSDV VVKIGLRKGS NSFAEARAAG FSEENGTLGD DATA SEQUENCE MWETISGSDL VLLLISDSAQ ADNYEKVFSH MKPNSILGLS HGFLLGHLQS DATA SEQUENCE LGQDFPKNIS VIAVCPKGMG PSVRRLYVQG KEVNGAGINS SFAVHQDVDG DATA SEQUENCE RATDVALGWS IALGSPFTFA TTLEQEYKSD IFGERGILLG AVHGIVECLF DATA SEQUENCE RRYTESGMSE DLAYKNTVEC ITGVISKTIS TKGMLALYNS LSEEGKKDFQ DATA SEQUENCE AAYSASYYPS MDILYECYED VASGSEIRSV VLAGRRFYEK EGLPAFPMGK DATA SEQUENCE IDQTRMWKVG EKVRSVRPAG DLGPLYPFTA GVYVALMMAQ IEILRKKGHS DATA SEQUENCE YSEIINESVI EAVDSLNPFM HARGVSFMVD NCSTTARLGS RKWAPRFDYI DATA SEQUENCE LSQQALVAVD NGAPINQDLI SNFLSDPVHE AIGVCAQLRP SVDISVTADA DATA SEQUENCE DFVRPELRQA 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 86 F HA 0.000 nan 4.527 nan 0.000 0.279 86 F C 0.000 175.904 175.800 0.173 0.000 0.967 86 F CA 0.000 58.037 58.000 0.062 0.000 1.383 86 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 87 D N 5.132 125.538 120.400 0.011 0.000 2.336 87 D HA 0.405 5.051 4.640 0.009 0.000 0.249 87 D C -0.354 175.776 176.300 -0.284 0.000 1.213 87 D CA 0.385 54.288 54.000 -0.162 0.000 0.870 87 D CB 0.287 41.013 40.800 -0.124 0.000 1.076 87 D HN 0.217 nan 8.370 nan 0.000 0.483 88 F N 0.839 120.485 119.950 -0.507 0.000 2.557 88 F HA 0.711 5.242 4.527 0.007 0.000 0.336 88 F C -0.597 175.113 175.800 -0.150 0.000 1.058 88 F CA -1.080 56.672 58.000 -0.414 0.000 0.988 88 F CB 1.375 40.065 39.000 -0.517 0.000 1.275 88 F HN 0.013 nan 8.300 nan 0.000 0.488 89 D N 0.641 121.085 120.400 0.072 0.000 2.964 89 D HA 0.252 4.898 4.640 0.009 0.000 0.234 89 D C -1.611 174.802 176.300 0.189 0.000 1.223 89 D CA -0.249 53.752 54.000 0.003 0.000 0.889 89 D CB 2.423 43.191 40.800 -0.052 0.000 1.609 89 D HN 0.624 nan 8.370 nan 0.000 0.523 90 S N -0.056 115.759 115.700 0.192 0.000 2.537 90 S HA 0.423 4.899 4.470 0.009 0.000 0.301 90 S C 0.926 175.590 174.600 0.106 0.000 1.092 90 S CA -0.420 57.913 58.200 0.221 0.000 1.048 90 S CB 1.283 64.684 63.200 0.335 0.000 1.053 90 S HN 0.389 nan 8.310 nan 0.000 0.501 91 S N 2.717 118.457 115.700 0.066 0.000 2.502 91 S HA 0.117 4.593 4.470 0.009 0.000 0.215 91 S C 1.202 175.760 174.600 -0.069 0.000 1.009 91 S CA 0.061 58.265 58.200 0.006 0.000 0.908 91 S CB 0.091 63.297 63.200 0.010 0.000 0.801 91 S HN 0.472 nan 8.310 nan 0.000 0.505 92 V N 0.361 120.184 119.914 -0.151 0.000 2.672 92 V HA 0.358 4.484 4.120 0.009 0.000 0.242 92 V C 0.112 175.848 176.094 -0.596 0.000 1.059 92 V CA 0.615 62.654 62.300 -0.436 0.000 1.081 92 V CB -0.380 31.047 31.823 -0.660 0.000 0.752 92 V HN 0.374 nan 8.190 nan 0.000 0.472 93 F N 0.507 120.478 119.950 0.034 0.000 2.432 93 F HA 0.473 5.008 4.527 0.014 0.000 0.329 93 F C 0.355 176.194 175.800 0.065 0.000 1.076 93 F CA -1.202 56.824 58.000 0.043 0.000 1.018 93 F CB 0.863 39.885 39.000 0.037 0.000 1.201 93 F HN -0.205 nan 8.300 nan 0.000 0.489 94 K N 3.010 123.571 120.400 0.268 0.000 2.312 94 K HA 0.216 4.541 4.320 0.009 0.000 0.287 94 K C -0.658 176.064 176.600 0.203 0.000 1.062 94 K CA -0.439 55.954 56.287 0.176 0.000 0.934 94 K CB 0.729 33.305 32.500 0.127 0.000 1.027 94 K HN 0.717 nan 8.250 nan 0.000 0.478 95 K N 3.467 123.974 120.400 0.178 0.000 2.143 95 K HA 0.095 4.420 4.320 0.009 0.000 0.272 95 K C -0.931 175.772 176.600 0.172 0.000 1.001 95 K CA -0.477 55.938 56.287 0.212 0.000 0.915 95 K CB 1.098 33.662 32.500 0.107 0.000 1.047 95 K HN 0.751 nan 8.250 nan 0.000 0.458 96 E N 3.381 123.677 120.200 0.161 0.000 2.343 96 E HA 0.208 4.563 4.350 0.009 0.000 0.270 96 E C -1.570 174.960 176.600 -0.117 0.000 0.895 96 E CA -0.922 55.504 56.400 0.045 0.000 0.767 96 E CB 1.648 31.362 29.700 0.023 0.000 1.248 96 E HN 0.434 nan 8.360 nan 0.000 0.440 97 K N 2.706 122.952 120.400 -0.258 0.000 2.130 97 K HA 0.402 4.728 4.320 0.009 0.000 0.268 97 K C -0.811 175.602 176.600 -0.311 0.000 0.983 97 K CA -0.572 55.390 56.287 -0.542 0.000 0.893 97 K CB 1.364 33.551 32.500 -0.522 0.000 1.066 97 K HN 0.397 nan 8.250 nan 0.000 0.450 98 V N -0.046 119.683 119.914 -0.308 0.000 2.735 98 V HA 0.534 4.659 4.120 0.009 0.000 0.310 98 V C -0.745 175.248 176.094 -0.168 0.000 1.061 98 V CA -0.672 61.504 62.300 -0.207 0.000 0.913 98 V CB 1.736 33.432 31.823 -0.211 0.000 1.005 98 V HN 0.722 nan 8.190 nan 0.000 0.428 99 T N 6.198 120.674 114.554 -0.130 0.000 2.772 99 T HA 0.654 5.009 4.350 0.009 0.000 0.288 99 T C -0.407 174.239 174.700 -0.088 0.000 0.994 99 T CA -0.140 61.905 62.100 -0.091 0.000 0.951 99 T CB 0.648 69.463 68.868 -0.088 0.000 0.933 99 T HN 0.649 nan 8.240 nan 0.000 0.447 100 L N 3.041 124.235 121.223 -0.048 0.000 2.318 100 L HA 0.464 4.809 4.340 0.009 0.000 0.277 100 L C 0.823 177.639 176.870 -0.091 0.000 1.008 100 L CA -0.808 53.960 54.840 -0.119 0.000 0.846 100 L CB 1.476 43.472 42.059 -0.104 0.000 1.220 100 L HN 0.841 nan 8.230 nan 0.000 0.423 101 S N 3.078 118.674 115.700 -0.174 0.000 3.628 101 S HA -0.200 4.276 4.470 0.009 0.000 0.373 101 S C 1.227 175.819 174.600 -0.015 0.000 0.968 101 S CA 1.075 59.219 58.200 -0.092 0.000 1.215 101 S CB -1.089 62.007 63.200 -0.173 0.000 0.912 101 S HN 1.471 nan 8.310 nan 0.000 0.495 102 G N 0.514 109.248 108.800 -0.110 0.000 2.189 102 G HA2 -0.293 3.672 3.960 0.009 0.000 0.267 102 G HA3 -0.293 3.672 3.960 0.009 0.000 0.267 102 G C -0.260 174.431 174.900 -0.350 0.000 0.975 102 G CA 0.786 45.753 45.100 -0.222 0.000 0.644 102 G HN 1.110 nan 8.290 nan 0.000 0.537 103 H N 1.080 120.167 119.070 0.029 0.000 2.541 103 H HA 0.499 5.060 4.556 0.009 0.000 0.316 103 H C -0.700 174.647 175.328 0.031 0.000 1.043 103 H CA -0.779 55.307 56.048 0.063 0.000 1.232 103 H CB 1.042 30.888 29.762 0.141 0.000 1.406 103 H HN 0.094 nan 8.280 nan 0.000 0.469 104 D N 3.304 123.763 120.400 0.099 0.000 2.308 104 D HA 0.139 4.784 4.640 0.009 0.000 0.251 104 D C 0.064 176.411 176.300 0.078 0.000 1.127 104 D CA 0.039 54.056 54.000 0.028 0.000 0.876 104 D CB 1.031 41.853 40.800 0.036 0.000 1.176 104 D HN 0.593 nan 8.370 nan 0.000 0.446 105 E N 1.286 121.463 120.200 -0.038 0.000 2.317 105 E HA 0.327 4.683 4.350 0.009 0.000 0.270 105 E C -0.916 175.596 176.600 -0.147 0.000 0.885 105 E CA -0.874 55.572 56.400 0.075 0.000 0.760 105 E CB 1.690 31.464 29.700 0.124 0.000 1.227 105 E HN 0.290 nan 8.360 nan 0.000 0.434 106 Y N 0.984 121.391 120.300 0.177 0.000 2.330 106 Y HA 0.464 5.020 4.550 0.010 0.000 0.336 106 Y C -0.124 176.017 175.900 0.403 0.000 1.036 106 Y CA -0.536 57.682 58.100 0.197 0.000 1.125 106 Y CB 0.942 39.416 38.460 0.023 0.000 1.194 106 Y HN 0.376 nan 8.280 nan 0.000 0.469 107 I N 1.882 122.679 120.570 0.378 0.000 2.934 107 I HA 0.583 4.758 4.170 0.009 0.000 0.306 107 I C -1.284 175.048 176.117 0.358 0.000 1.110 107 I CA -0.907 60.630 61.300 0.395 0.000 1.019 107 I CB 2.452 40.559 38.000 0.179 0.000 1.227 107 I HN 0.238 nan 8.210 nan 0.000 0.434 108 V N 5.039 125.128 119.914 0.292 0.000 2.407 108 V HA 0.504 4.629 4.120 0.009 0.000 0.291 108 V C -0.012 176.162 176.094 0.135 0.000 1.018 108 V CA -0.837 61.566 62.300 0.172 0.000 0.842 108 V CB 1.431 33.270 31.823 0.027 0.000 0.996 108 V HN 0.573 nan 8.190 nan 0.000 0.426 109 R N 2.341 122.914 120.500 0.121 0.000 2.582 109 R HA 0.547 4.893 4.340 0.009 0.000 0.271 109 R C 0.736 177.076 176.300 0.067 0.000 1.078 109 R CA 0.118 56.288 56.100 0.117 0.000 1.127 109 R CB 0.986 31.335 30.300 0.082 0.000 1.038 109 R HN 0.857 nan 8.270 nan 0.000 0.500 110 G N -0.691 108.151 108.800 0.071 0.000 2.671 110 G HA2 0.653 4.618 3.960 0.009 0.000 0.275 110 G HA3 0.653 4.618 3.960 0.009 0.000 0.275 110 G C -0.545 174.362 174.900 0.012 0.000 1.368 110 G CA -0.376 44.745 45.100 0.036 0.000 1.044 110 G HN 0.757 nan 8.290 nan 0.000 0.543 111 G N -1.935 106.849 108.800 -0.026 0.000 2.306 111 G HA2 0.107 4.073 3.960 0.009 0.000 0.340 111 G HA3 0.107 4.073 3.960 0.009 0.000 0.340 111 G C 0.251 174.926 174.900 -0.375 0.000 1.630 111 G CA -0.477 44.543 45.100 -0.133 0.000 0.937 111 G HN 0.607 nan 8.290 nan 0.000 0.693 112 R N 0.704 120.843 120.500 -0.602 0.000 2.241 112 R HA -0.095 4.250 4.340 0.009 0.000 0.224 112 R C 2.382 178.172 176.300 -0.850 0.000 1.101 112 R CA 1.287 56.603 56.100 -1.308 0.000 0.995 112 R CB -0.070 29.743 30.300 -0.812 0.000 0.870 112 R HN 0.680 nan 8.270 nan 0.000 0.463 113 N N 1.206 119.673 118.700 -0.388 0.000 2.453 113 N HA -0.157 4.589 4.740 0.009 0.000 0.183 113 N C 1.356 176.817 175.510 -0.082 0.000 1.041 113 N CA 0.995 53.938 53.050 -0.179 0.000 0.900 113 N CB -0.101 38.326 38.487 -0.100 0.000 0.961 113 N HN 0.304 nan 8.380 nan 0.000 0.443 114 L N -0.706 120.476 121.223 -0.068 0.000 2.567 114 L HA 0.166 4.511 4.340 0.009 0.000 0.225 114 L C 1.399 178.460 176.870 0.317 0.000 1.119 114 L CA -0.168 54.763 54.840 0.150 0.000 0.871 114 L CB -0.330 41.872 42.059 0.238 0.000 1.036 114 L HN -0.149 nan 8.230 nan 0.000 0.459 115 F N 0.973 120.979 119.950 0.093 0.000 2.202 115 F HA -0.086 4.446 4.527 0.008 0.000 0.301 115 F C -0.095 175.744 175.800 0.065 0.000 1.082 115 F CA 0.452 58.505 58.000 0.089 0.000 1.313 115 F CB -2.309 36.745 39.000 0.090 0.000 1.024 115 F HN 0.130 nan 8.300 nan 0.000 0.495 116 P HA -0.121 nan 4.420 nan 0.000 0.225 116 P C 1.755 179.098 177.300 0.071 0.000 1.148 116 P CA 1.167 64.341 63.100 0.123 0.000 0.779 116 P CB -0.097 31.652 31.700 0.081 0.000 0.780 117 L N -1.996 119.272 121.223 0.076 0.000 2.492 117 L HA -0.010 4.335 4.340 0.009 0.000 0.223 117 L C 2.085 178.920 176.870 -0.059 0.000 1.132 117 L CA 0.335 55.155 54.840 -0.034 0.000 0.850 117 L CB -0.623 41.371 42.059 -0.109 0.000 0.966 117 L HN 0.011 nan 8.230 nan 0.000 0.454 118 L N 0.335 121.556 121.223 -0.004 0.000 2.012 118 L HA -0.171 4.174 4.340 0.009 0.000 0.210 118 L C -0.080 176.672 176.870 -0.197 0.000 1.073 118 L CA 1.637 56.360 54.840 -0.194 0.000 0.748 118 L CB -1.777 40.200 42.059 -0.137 0.000 0.891 118 L HN 0.236 nan 8.230 nan 0.000 0.431 119 P HA -0.155 nan 4.420 nan 0.000 0.215 119 P C 0.840 178.151 177.300 0.018 0.000 1.153 119 P CA 1.397 64.523 63.100 0.043 0.000 0.853 119 P CB 0.031 31.759 31.700 0.047 0.000 0.788 120 D N -0.995 119.380 120.400 -0.042 0.000 2.117 120 D HA -0.106 4.540 4.640 0.009 0.000 0.197 120 D C 2.050 178.315 176.300 -0.058 0.000 0.987 120 D CA 1.485 55.451 54.000 -0.057 0.000 0.829 120 D CB -0.849 39.880 40.800 -0.119 0.000 0.961 120 D HN 0.016 nan 8.370 nan 0.000 0.460 121 A N 0.228 122.968 122.820 -0.133 0.000 1.902 121 A HA -0.117 4.208 4.320 0.009 0.000 0.217 121 A C 0.910 178.545 177.584 0.084 0.000 1.181 121 A CA 0.749 52.736 52.037 -0.082 0.000 0.623 121 A CB -0.613 18.312 19.000 -0.126 0.000 0.818 121 A HN 0.152 nan 8.150 nan 0.000 0.443 122 F N 2.052 122.059 119.950 0.095 0.000 2.833 122 F HA 0.169 4.700 4.527 0.006 0.000 0.327 122 F C 0.765 176.594 175.800 0.048 0.000 1.184 122 F CA -1.087 56.955 58.000 0.070 0.000 1.328 122 F CB -0.698 38.335 39.000 0.054 0.000 1.440 122 F HN 0.253 nan 8.300 nan 0.000 0.569 123 K N -0.820 119.709 120.400 0.214 0.000 2.447 123 K HA 0.366 4.692 4.320 0.009 0.000 0.281 123 K C 1.084 177.753 176.600 0.115 0.000 1.031 123 K CA 0.576 56.942 56.287 0.130 0.000 1.019 123 K CB 0.260 32.816 32.500 0.094 0.000 0.918 123 K HN 0.491 nan 8.250 nan 0.000 0.476 124 G N 2.459 111.310 108.800 0.085 0.000 2.143 124 G HA2 -0.250 3.715 3.960 0.009 0.000 0.249 124 G HA3 -0.250 3.715 3.960 0.009 0.000 0.249 124 G C -0.303 174.622 174.900 0.040 0.000 0.981 124 G CA -0.011 45.123 45.100 0.058 0.000 0.665 124 G HN 0.571 nan 8.290 nan 0.000 0.528 125 I N 0.174 120.772 120.570 0.047 0.000 2.362 125 I HA 0.456 4.632 4.170 0.009 0.000 0.289 125 I C 0.956 177.068 176.117 -0.008 0.000 0.994 125 I CA -0.461 60.830 61.300 -0.014 0.000 1.158 125 I CB 1.756 39.694 38.000 -0.104 0.000 1.315 125 I HN 0.071 nan 8.210 nan 0.000 0.451 126 K N 3.633 124.020 120.400 -0.022 0.000 2.399 126 K HA 0.239 4.564 4.320 0.009 0.000 0.196 126 K C 0.337 176.918 176.600 -0.033 0.000 1.117 126 K CA 0.070 56.351 56.287 -0.010 0.000 0.965 126 K CB 0.876 33.377 32.500 0.002 0.000 0.983 126 K HN 0.564 nan 8.250 nan 0.000 0.531 127 Q N 1.150 120.915 119.800 -0.059 0.000 2.289 127 Q HA 0.390 4.735 4.340 0.009 0.000 0.270 127 Q C -1.664 174.257 176.000 -0.132 0.000 1.038 127 Q CA -0.439 55.319 55.803 -0.076 0.000 0.812 127 Q CB 1.810 30.520 28.738 -0.046 0.000 1.300 127 Q HN 0.068 nan 8.270 nan 0.000 0.427 128 I N 2.838 123.308 120.570 -0.166 0.000 2.330 128 I HA 0.415 4.591 4.170 0.009 0.000 0.289 128 I C 0.370 176.373 176.117 -0.191 0.000 1.001 128 I CA -0.763 60.393 61.300 -0.239 0.000 1.193 128 I CB 1.744 39.547 38.000 -0.328 0.000 1.345 128 I HN 0.722 nan 8.210 nan 0.000 0.461 129 G N 6.221 114.912 108.800 -0.183 0.000 2.350 129 G HA2 0.458 4.423 3.960 0.009 0.000 0.306 129 G HA3 0.458 4.423 3.960 0.009 0.000 0.306 129 G C -0.425 174.358 174.900 -0.194 0.000 1.094 129 G CA -0.254 44.752 45.100 -0.158 0.000 0.953 129 G HN 0.366 nan 8.290 nan 0.000 0.420 130 V N 5.165 124.961 119.914 -0.197 0.000 2.334 130 V HA 0.191 4.316 4.120 0.009 0.000 0.267 130 V C -0.059 175.932 176.094 -0.172 0.000 1.040 130 V CA -0.752 61.428 62.300 -0.200 0.000 0.866 130 V CB 0.834 32.530 31.823 -0.212 0.000 1.019 130 V HN 0.509 nan 8.190 nan 0.000 0.468 131 I N 4.888 125.361 120.570 -0.161 0.000 2.304 131 I HA 0.758 4.934 4.170 0.009 0.000 0.291 131 I C 0.772 176.807 176.117 -0.136 0.000 1.018 131 I CA 0.366 61.563 61.300 -0.171 0.000 1.260 131 I CB 0.309 38.196 38.000 -0.188 0.000 1.390 131 I HN 0.831 nan 8.210 nan 0.000 0.475 132 G N 6.395 115.121 108.800 -0.124 0.000 2.497 132 G HA2 -0.077 3.888 3.960 0.009 0.000 0.686 132 G HA3 -0.077 3.888 3.960 0.009 0.000 0.686 132 G C -1.291 173.641 174.900 0.053 0.000 1.288 132 G CA -0.735 44.323 45.100 -0.070 0.000 0.899 132 G HN 0.703 nan 8.290 nan 0.000 0.608 133 W N 1.949 123.137 121.300 -0.187 0.000 1.086 133 W HA 0.453 5.118 4.660 0.008 0.000 0.321 133 W C 0.415 176.859 176.519 -0.125 0.000 0.919 133 W CA 0.127 57.368 57.345 -0.174 0.000 1.252 133 W CB 0.350 29.686 29.460 -0.205 0.000 1.343 133 W HN 1.138 nan 8.180 nan 0.000 0.461 134 G N 0.589 109.260 108.800 -0.215 0.000 2.766 134 G HA2 0.067 4.032 3.960 0.009 0.000 0.206 134 G HA3 0.067 4.032 3.960 0.009 0.000 0.206 134 G C 0.850 175.585 174.900 -0.275 0.000 2.072 134 G CA 1.075 46.065 45.100 -0.184 0.000 0.798 134 G HN 0.152 nan 8.290 nan 0.000 0.703 135 S N -1.772 113.783 115.700 -0.241 0.000 2.566 135 S HA 0.077 4.552 4.470 0.009 0.000 0.234 135 S C 2.162 176.609 174.600 -0.255 0.000 1.075 135 S CA 0.662 58.716 58.200 -0.243 0.000 0.926 135 S CB -0.144 62.934 63.200 -0.202 0.000 0.811 135 S HN 0.239 nan 8.310 nan 0.000 0.518 136 Q N 1.201 120.869 119.800 -0.219 0.000 2.062 136 Q HA 0.219 4.565 4.340 0.009 0.000 0.196 136 Q C 2.476 178.333 176.000 -0.239 0.000 0.967 136 Q CA 1.370 57.062 55.803 -0.184 0.000 0.832 136 Q CB -0.873 27.798 28.738 -0.112 0.000 0.899 136 Q HN 0.606 nan 8.270 nan 0.000 0.442 137 A N 1.844 124.486 122.820 -0.297 0.000 1.892 137 A HA -0.165 4.160 4.320 0.009 0.000 0.218 137 A C -0.430 176.774 177.584 -0.633 0.000 1.188 137 A CA 1.656 53.471 52.037 -0.371 0.000 0.631 137 A CB -1.645 17.174 19.000 -0.302 0.000 0.822 137 A HN 0.265 nan 8.150 nan 0.000 0.447 138 P HA -0.117 nan 4.420 nan 0.000 0.215 138 P C 1.752 178.775 177.300 -0.461 0.000 1.153 138 P CA 1.964 64.337 63.100 -1.212 0.000 0.853 138 P CB -0.091 30.923 31.700 -1.143 0.000 0.788 139 A N -0.391 122.238 122.820 -0.318 0.000 1.854 139 A HA -0.225 4.100 4.320 0.009 0.000 0.214 139 A C 2.261 179.755 177.584 -0.149 0.000 1.192 139 A CA 1.428 53.364 52.037 -0.168 0.000 0.611 139 A CB -1.319 17.605 19.000 -0.128 0.000 0.832 139 A HN 0.146 nan 8.150 nan 0.000 0.442 140 Q N -0.544 119.172 119.800 -0.140 0.000 2.050 140 Q HA -0.143 4.203 4.340 0.009 0.000 0.202 140 Q C 2.459 178.406 176.000 -0.088 0.000 0.980 140 Q CA 1.407 57.168 55.803 -0.071 0.000 0.840 140 Q CB -0.414 28.334 28.738 0.017 0.000 0.898 140 Q HN 0.667 nan 8.270 nan 0.000 0.424 141 A N 1.255 123.999 122.820 -0.126 0.000 1.883 141 A HA -0.266 4.059 4.320 0.009 0.000 0.217 141 A C 2.011 179.666 177.584 0.118 0.000 1.186 141 A CA 1.656 53.644 52.037 -0.081 0.000 0.624 141 A CB -0.523 18.323 19.000 -0.257 0.000 0.822 141 A HN 0.363 nan 8.150 nan 0.000 0.444 142 Q N -0.680 119.196 119.800 0.127 0.000 2.079 142 Q HA -0.152 4.194 4.340 0.009 0.000 0.200 142 Q C 1.935 177.887 176.000 -0.081 0.000 0.974 142 Q CA 1.396 57.288 55.803 0.147 0.000 0.840 142 Q CB -0.233 28.585 28.738 0.134 0.000 0.898 142 Q HN 0.633 nan 8.270 nan 0.000 0.430 143 N N 0.743 119.282 118.700 -0.268 0.000 2.120 143 N HA -0.125 4.620 4.740 0.009 0.000 0.188 143 N C 1.732 177.006 175.510 -0.392 0.000 1.024 143 N CA 0.986 53.632 53.050 -0.673 0.000 0.852 143 N CB -0.245 37.818 38.487 -0.707 0.000 1.003 143 N HN 0.161 nan 8.380 nan 0.000 0.424 144 L N 0.825 121.950 121.223 -0.163 0.000 2.017 144 L HA -0.151 4.195 4.340 0.009 0.000 0.208 144 L C 2.418 179.267 176.870 -0.036 0.000 1.073 144 L CA 1.236 56.034 54.840 -0.070 0.000 0.745 144 L CB -0.338 41.696 42.059 -0.043 0.000 0.894 144 L HN 0.177 nan 8.230 nan 0.000 0.432 145 K N 0.041 120.454 120.400 0.021 0.000 2.032 145 K HA -0.231 4.095 4.320 0.009 0.000 0.209 145 K C 1.733 178.347 176.600 0.024 0.000 1.048 145 K CA 2.040 58.359 56.287 0.055 0.000 0.927 145 K CB -0.043 32.528 32.500 0.119 0.000 0.712 145 K HN 0.211 nan 8.250 nan 0.000 0.441 146 D N 0.003 120.413 120.400 0.018 0.000 2.123 146 D HA -0.116 4.529 4.640 0.009 0.000 0.196 146 D C 1.995 178.350 176.300 0.092 0.000 0.992 146 D CA 1.325 55.379 54.000 0.090 0.000 0.833 146 D CB -0.260 40.657 40.800 0.195 0.000 0.954 146 D HN 0.147 nan 8.370 nan 0.000 0.455 147 S N 0.006 115.682 115.700 -0.039 0.000 2.383 147 S HA -0.023 4.452 4.470 0.009 0.000 0.227 147 S C 2.159 176.646 174.600 -0.188 0.000 1.026 147 S CA 0.380 58.373 58.200 -0.344 0.000 0.981 147 S CB -0.110 62.609 63.200 -0.801 0.000 0.818 147 S HN 0.230 nan 8.310 nan 0.000 0.472 148 L N 1.025 122.212 121.223 -0.058 0.000 2.093 148 L HA -0.092 4.253 4.340 0.009 0.000 0.208 148 L C 2.602 179.502 176.870 0.050 0.000 1.085 148 L CA 1.057 55.914 54.840 0.028 0.000 0.755 148 L CB -0.957 41.140 42.059 0.063 0.000 0.904 148 L HN 0.294 nan 8.230 nan 0.000 0.435 149 T N -1.171 113.413 114.554 0.049 0.000 2.777 149 T HA -0.186 4.170 4.350 0.009 0.000 0.266 149 T C 1.824 176.576 174.700 0.087 0.000 1.040 149 T CA 1.036 63.173 62.100 0.062 0.000 1.141 149 T CB -0.092 68.809 68.868 0.056 0.000 0.868 149 T HN 0.272 nan 8.240 nan 0.000 0.444 150 E N 0.861 121.134 120.200 0.121 0.000 2.150 150 E HA -0.023 4.333 4.350 0.009 0.000 0.193 150 E C 2.191 178.894 176.600 0.171 0.000 0.985 150 E CA 0.788 57.296 56.400 0.179 0.000 0.814 150 E CB -0.105 29.792 29.700 0.328 0.000 0.752 150 E HN 0.459 nan 8.360 nan 0.000 0.466 151 A N 0.605 123.512 122.820 0.145 0.000 2.235 151 A HA -0.029 4.296 4.320 0.009 0.000 0.208 151 A C 0.722 178.362 177.584 0.094 0.000 1.172 151 A CA 0.341 52.457 52.037 0.132 0.000 0.786 151 A CB -0.151 18.915 19.000 0.110 0.000 0.804 151 A HN 0.226 nan 8.150 nan 0.000 0.479 152 K N -0.099 120.351 120.400 0.083 0.000 3.071 152 K HA -0.145 4.180 4.320 0.009 0.000 0.265 152 K C 0.164 176.801 176.600 0.062 0.000 1.060 152 K CA 0.670 56.996 56.287 0.065 0.000 0.767 152 K CB -1.961 30.573 32.500 0.057 0.000 1.241 152 K HN 0.499 nan 8.250 nan 0.000 0.486 153 S N 0.244 115.986 115.700 0.070 0.000 2.584 153 S HA 0.145 4.621 4.470 0.009 0.000 0.273 153 S C 0.707 175.344 174.600 0.063 0.000 1.311 153 S CA -0.698 57.548 58.200 0.077 0.000 1.034 153 S CB 0.848 64.112 63.200 0.108 0.000 0.939 153 S HN 0.184 nan 8.310 nan 0.000 0.513 154 D N 2.317 122.752 120.400 0.059 0.000 2.340 154 D HA 0.111 4.757 4.640 0.009 0.000 0.217 154 D C 0.046 176.370 176.300 0.040 0.000 1.081 154 D CA 0.184 54.210 54.000 0.044 0.000 0.842 154 D CB 0.272 41.094 40.800 0.037 0.000 0.934 154 D HN 0.279 nan 8.370 nan 0.000 0.511 155 V N 1.871 121.815 119.914 0.051 0.000 2.599 155 V HA -0.042 4.084 4.120 0.009 0.000 0.300 155 V C 0.711 176.812 176.094 0.010 0.000 1.034 155 V CA -0.040 62.275 62.300 0.025 0.000 1.115 155 V CB 1.380 33.220 31.823 0.028 0.000 0.934 155 V HN -0.140 nan 8.190 nan 0.000 0.485 156 V N 6.196 126.107 119.914 -0.005 0.000 2.465 156 V HA 0.286 4.411 4.120 0.009 0.000 0.279 156 V C 0.106 176.195 176.094 -0.009 0.000 1.045 156 V CA -0.436 61.868 62.300 0.006 0.000 0.938 156 V CB 1.685 33.513 31.823 0.008 0.000 0.986 156 V HN 0.592 nan 8.190 nan 0.000 0.467 157 V N 5.579 125.516 119.914 0.038 0.000 2.328 157 V HA 0.395 4.521 4.120 0.009 0.000 0.278 157 V C 0.077 176.215 176.094 0.073 0.000 1.021 157 V CA -0.578 61.742 62.300 0.033 0.000 0.838 157 V CB 1.188 33.074 31.823 0.105 0.000 0.999 157 V HN 0.853 nan 8.190 nan 0.000 0.447 158 K N 5.305 125.691 120.400 -0.023 0.000 2.244 158 K HA 0.566 4.892 4.320 0.009 0.000 0.260 158 K C -0.956 175.566 176.600 -0.130 0.000 0.951 158 K CA -0.794 55.474 56.287 -0.031 0.000 0.826 158 K CB 1.327 33.811 32.500 -0.026 0.000 1.108 158 K HN 0.425 nan 8.250 nan 0.000 0.433 159 I N 3.190 123.653 120.570 -0.179 0.000 2.371 159 I HA 0.250 4.425 4.170 0.009 0.000 0.290 159 I C 0.754 176.738 176.117 -0.222 0.000 1.028 159 I CA -0.345 60.803 61.300 -0.255 0.000 1.345 159 I CB 0.756 38.518 38.000 -0.396 0.000 1.407 159 I HN 0.730 nan 8.210 nan 0.000 0.501 160 G N 7.246 115.910 108.800 -0.226 0.000 2.422 160 G HA2 0.690 4.656 3.960 0.009 0.000 0.317 160 G HA3 0.690 4.656 3.960 0.009 0.000 0.317 160 G C -0.815 173.896 174.900 -0.315 0.000 1.210 160 G CA -0.379 44.574 45.100 -0.244 0.000 0.930 160 G HN 0.463 nan 8.290 nan 0.000 0.468 161 L N 1.489 122.497 121.223 -0.360 0.000 2.350 161 L HA 0.576 4.921 4.340 0.009 0.000 0.260 161 L C 0.559 177.306 176.870 -0.204 0.000 1.015 161 L CA -1.197 53.404 54.840 -0.398 0.000 0.821 161 L CB 2.560 44.125 42.059 -0.824 0.000 1.370 161 L HN 0.429 nan 8.230 nan 0.000 0.416 162 R N 0.790 121.200 120.500 -0.149 0.000 2.774 162 R HA 0.131 4.476 4.340 0.009 0.000 0.269 162 R C 0.699 177.081 176.300 0.137 0.000 1.068 162 R CA -0.304 55.774 56.100 -0.036 0.000 1.180 162 R CB 0.518 30.805 30.300 -0.022 0.000 1.077 162 R HN 0.554 nan 8.270 nan 0.000 0.513 163 K N 0.367 120.840 120.400 0.121 0.000 2.552 163 K HA -0.282 4.044 4.320 0.009 0.000 0.190 163 K C 1.245 177.917 176.600 0.119 0.000 0.671 163 K CA 2.021 58.376 56.287 0.112 0.000 0.868 163 K CB -0.755 31.792 32.500 0.079 0.000 0.308 163 K HN 0.811 nan 8.250 nan 0.000 1.037 164 G N 0.768 109.622 108.800 0.090 0.000 4.486 164 G HA2 0.215 4.181 3.960 0.009 0.000 0.306 164 G HA3 0.215 4.181 3.960 0.009 0.000 0.306 164 G C -0.503 174.483 174.900 0.144 0.000 1.331 164 G CA -0.272 44.862 45.100 0.058 0.000 1.113 164 G HN 0.303 nan 8.290 nan 0.000 0.594 165 S N -0.291 115.576 115.700 0.278 0.000 2.558 165 S HA -0.047 4.429 4.470 0.009 0.000 0.293 165 S C 1.493 176.228 174.600 0.224 0.000 1.292 165 S CA -0.049 58.274 58.200 0.204 0.000 1.063 165 S CB 0.211 63.459 63.200 0.079 0.000 0.831 165 S HN 0.519 nan 8.310 nan 0.000 0.499 166 N N 2.768 121.533 118.700 0.108 0.000 2.550 166 N HA -0.011 4.734 4.740 0.009 0.000 0.186 166 N C 1.298 176.840 175.510 0.053 0.000 1.110 166 N CA 0.639 53.740 53.050 0.084 0.000 0.912 166 N CB 0.083 38.603 38.487 0.055 0.000 0.968 166 N HN 0.462 nan 8.380 nan 0.000 0.448 167 S N -0.174 115.521 115.700 -0.008 0.000 2.522 167 S HA 0.050 4.525 4.470 0.009 0.000 0.227 167 S C 1.147 175.534 174.600 -0.355 0.000 0.986 167 S CA 0.269 58.375 58.200 -0.156 0.000 0.929 167 S CB -0.177 62.934 63.200 -0.148 0.000 0.769 167 S HN 0.291 nan 8.310 nan 0.000 0.529 168 F N 2.378 122.201 119.950 -0.212 0.000 2.095 168 F HA -0.179 4.354 4.527 0.009 0.000 0.298 168 F C 2.589 178.256 175.800 -0.220 0.000 1.104 168 F CA 1.130 58.993 58.000 -0.228 0.000 1.232 168 F CB -0.682 38.233 39.000 -0.140 0.000 0.987 168 F HN 0.223 nan 8.300 nan 0.000 0.475 169 A N -0.436 122.404 122.820 0.034 0.000 1.933 169 A HA -0.153 4.173 4.320 0.009 0.000 0.218 169 A C 2.171 179.720 177.584 -0.058 0.000 1.175 169 A CA 1.562 53.597 52.037 -0.003 0.000 0.628 169 A CB -0.468 18.544 19.000 0.019 0.000 0.814 169 A HN 0.261 nan 8.150 nan 0.000 0.444 170 E N 0.016 120.143 120.200 -0.121 0.000 2.072 170 E HA -0.085 4.271 4.350 0.009 0.000 0.191 170 E C 2.369 178.814 176.600 -0.259 0.000 0.985 170 E CA 1.216 57.570 56.400 -0.076 0.000 0.801 170 E CB -0.685 29.049 29.700 0.057 0.000 0.750 170 E HN 0.559 nan 8.360 nan 0.000 0.452 171 A N 1.530 123.874 122.820 -0.794 0.000 1.902 171 A HA -0.195 4.130 4.320 0.009 0.000 0.217 171 A C 2.203 179.660 177.584 -0.211 0.000 1.181 171 A CA 1.500 52.949 52.037 -0.980 0.000 0.623 171 A CB -0.441 17.867 19.000 -1.152 0.000 0.818 171 A HN 0.111 nan 8.150 nan 0.000 0.443 172 R N -0.612 119.809 120.500 -0.131 0.000 2.081 172 R HA -0.058 4.288 4.340 0.009 0.000 0.235 172 R C 2.403 178.708 176.300 0.007 0.000 1.131 172 R CA 1.139 57.226 56.100 -0.021 0.000 0.960 172 R CB -0.458 29.837 30.300 -0.008 0.000 0.856 172 R HN 0.502 nan 8.270 nan 0.000 0.436 173 A N 0.929 123.761 122.820 0.020 0.000 2.070 173 A HA -0.062 4.264 4.320 0.009 0.000 0.220 173 A C 2.040 179.684 177.584 0.101 0.000 1.159 173 A CA 1.624 53.697 52.037 0.060 0.000 0.656 173 A CB -0.297 18.751 19.000 0.080 0.000 0.800 173 A HN 0.385 nan 8.150 nan 0.000 0.453 174 A N -2.004 120.915 122.820 0.165 0.000 2.307 174 A HA 0.452 4.777 4.320 0.009 0.000 0.218 174 A C 1.572 179.167 177.584 0.019 0.000 1.228 174 A CA 1.012 53.199 52.037 0.250 0.000 0.857 174 A CB -0.720 18.646 19.000 0.609 0.000 0.897 174 A HN 1.811 nan 8.150 nan 0.000 0.495 175 G N -1.667 107.085 108.800 -0.079 0.000 2.131 175 G HA2 -0.217 3.748 3.960 0.009 0.000 0.223 175 G HA3 -0.217 3.748 3.960 0.009 0.000 0.223 175 G C -0.202 174.413 174.900 -0.475 0.000 0.990 175 G CA 0.011 44.940 45.100 -0.285 0.000 0.671 175 G HN 0.343 nan 8.290 nan 0.000 0.521 176 F N 1.888 121.811 119.950 -0.046 0.000 2.427 176 F HA 0.701 5.233 4.527 0.008 0.000 0.346 176 F C 0.730 176.487 175.800 -0.071 0.000 1.120 176 F CA -0.165 57.797 58.000 -0.064 0.000 1.033 176 F CB 2.225 41.162 39.000 -0.106 0.000 1.126 176 F HN 0.343 nan 8.300 nan 0.000 0.462 177 S N 0.819 116.573 115.700 0.089 0.000 2.588 177 S HA 0.463 4.938 4.470 0.009 0.000 0.275 177 S C 0.207 174.840 174.600 0.055 0.000 1.130 177 S CA -0.895 57.339 58.200 0.056 0.000 0.855 177 S CB 1.970 65.180 63.200 0.018 0.000 1.116 177 S HN 0.526 nan 8.310 nan 0.000 0.472 178 E N 1.360 121.590 120.200 0.050 0.000 2.077 178 E HA -0.159 4.197 4.350 0.009 0.000 0.193 178 E C 1.997 178.611 176.600 0.022 0.000 0.989 178 E CA 1.597 58.021 56.400 0.039 0.000 0.800 178 E CB -0.180 29.533 29.700 0.023 0.000 0.746 178 E HN 0.867 nan 8.360 nan 0.000 0.452 179 E N 1.290 121.498 120.200 0.013 0.000 2.130 179 E HA -0.251 4.104 4.350 0.009 0.000 0.196 179 E C 1.100 177.705 176.600 0.008 0.000 0.998 179 E CA 1.549 57.952 56.400 0.006 0.000 0.806 179 E CB -0.390 29.310 29.700 -0.000 0.000 0.738 179 E HN 0.329 nan 8.360 nan 0.000 0.459 180 N N 0.174 118.881 118.700 0.011 0.000 2.235 180 N HA 0.068 4.813 4.740 0.009 0.000 0.209 180 N C 0.920 176.443 175.510 0.022 0.000 1.122 180 N CA 0.514 53.571 53.050 0.010 0.000 0.845 180 N CB 0.653 39.139 38.487 -0.001 0.000 1.004 180 N HN 0.313 nan 8.380 nan 0.000 0.499 181 G N 0.950 109.766 108.800 0.028 0.000 2.249 181 G HA2 -0.311 3.655 3.960 0.009 0.000 0.273 181 G HA3 -0.311 3.655 3.960 0.009 0.000 0.273 181 G C 0.499 175.428 174.900 0.047 0.000 1.036 181 G CA 0.973 46.093 45.100 0.033 0.000 0.824 181 G HN 0.621 nan 8.290 nan 0.000 0.504 182 T N -3.194 111.403 114.554 0.072 0.000 3.129 182 T HA 0.608 4.963 4.350 0.009 0.000 0.267 182 T C 0.084 174.859 174.700 0.125 0.000 1.018 182 T CA 0.337 62.514 62.100 0.128 0.000 0.903 182 T CB 0.845 69.837 68.868 0.206 0.000 1.067 182 T HN 1.127 nan 8.240 nan 0.000 0.549 183 L N 0.684 121.950 121.223 0.072 0.000 2.562 183 L HA 0.817 5.162 4.340 0.009 0.000 0.266 183 L C -0.469 176.450 176.870 0.082 0.000 0.949 183 L CA -0.210 54.654 54.840 0.040 0.000 0.879 183 L CB 1.500 43.601 42.059 0.070 0.000 1.278 183 L HN 0.301 nan 8.230 nan 0.000 0.404 184 G N 2.515 111.354 108.800 0.065 0.000 2.634 184 G HA2 0.312 4.277 3.960 0.009 0.000 0.309 184 G HA3 0.312 4.277 3.960 0.009 0.000 0.309 184 G C -1.711 173.260 174.900 0.118 0.000 1.299 184 G CA -0.528 44.645 45.100 0.121 0.000 0.798 184 G HN 0.656 nan 8.290 nan 0.000 0.490 185 D N -0.358 120.100 120.400 0.098 0.000 2.414 185 D HA 0.191 4.837 4.640 0.009 0.000 0.242 185 D C 1.821 178.066 176.300 -0.092 0.000 1.129 185 D CA -0.029 54.006 54.000 0.059 0.000 0.885 185 D CB 0.984 41.829 40.800 0.075 0.000 1.198 185 D HN 0.421 nan 8.370 nan 0.000 0.437 186 M N 3.295 122.743 119.600 -0.254 0.000 2.073 186 M HA -0.165 4.321 4.480 0.009 0.000 0.258 186 M C 1.077 177.040 176.300 -0.563 0.000 1.070 186 M CA 1.664 56.650 55.300 -0.523 0.000 1.103 186 M CB -0.098 31.988 32.600 -0.857 0.000 1.321 186 M HN 0.673 nan 8.290 nan 0.000 0.405 187 W N 0.535 121.738 121.300 -0.162 0.000 2.388 187 W HA -0.106 4.559 4.660 0.008 0.000 0.294 187 W C 2.192 178.614 176.519 -0.160 0.000 1.212 187 W CA 1.008 58.153 57.345 -0.334 0.000 1.271 187 W CB -0.397 28.779 29.460 -0.474 0.000 1.126 187 W HN 0.308 nan 8.180 nan 0.000 0.535 188 E N -0.249 120.017 120.200 0.109 0.000 2.150 188 E HA -0.152 4.203 4.350 0.009 0.000 0.193 188 E C 1.966 178.598 176.600 0.053 0.000 0.985 188 E CA 1.724 58.187 56.400 0.106 0.000 0.814 188 E CB -0.346 29.406 29.700 0.086 0.000 0.752 188 E HN 0.189 nan 8.360 nan 0.000 0.466 189 T N 1.141 115.686 114.554 -0.016 0.000 2.812 189 T HA -0.059 4.297 4.350 0.009 0.000 0.264 189 T C 1.959 176.644 174.700 -0.025 0.000 1.042 189 T CA 0.658 62.734 62.100 -0.040 0.000 1.140 189 T CB -0.088 68.722 68.868 -0.097 0.000 0.870 189 T HN 0.100 nan 8.240 nan 0.000 0.445 190 I N 1.235 121.791 120.570 -0.023 0.000 2.179 190 I HA -0.181 3.995 4.170 0.009 0.000 0.242 190 I C 2.678 178.863 176.117 0.113 0.000 1.088 190 I CA 0.953 62.277 61.300 0.040 0.000 1.357 190 I CB -0.410 37.641 38.000 0.084 0.000 1.051 190 I HN 0.177 nan 8.210 nan 0.000 0.409 191 S N 0.626 116.430 115.700 0.174 0.000 2.370 191 S HA -0.153 4.322 4.470 0.009 0.000 0.226 191 S C 1.872 176.532 174.600 0.099 0.000 1.033 191 S CA 1.577 59.886 58.200 0.182 0.000 1.011 191 S CB -0.585 62.749 63.200 0.224 0.000 0.852 191 S HN 0.660 nan 8.310 nan 0.000 0.457 192 G N 0.523 109.363 108.800 0.067 0.000 3.189 192 G HA2 0.281 4.247 3.960 0.009 0.000 0.225 192 G HA3 0.281 4.247 3.960 0.009 0.000 0.225 192 G C 0.039 174.946 174.900 0.012 0.000 1.159 192 G CA -0.259 44.863 45.100 0.037 0.000 0.763 192 G HN 0.371 nan 8.290 nan 0.000 0.549 193 S N 0.470 116.173 115.700 0.005 0.000 2.541 193 S HA 0.277 4.752 4.470 0.009 0.000 0.283 193 S C 0.312 174.893 174.600 -0.031 0.000 1.196 193 S CA -0.652 57.530 58.200 -0.030 0.000 1.062 193 S CB 1.855 65.020 63.200 -0.058 0.000 1.009 193 S HN 0.203 nan 8.310 nan 0.000 0.502 194 D N 0.495 120.861 120.400 -0.057 0.000 2.271 194 D HA 0.082 4.728 4.640 0.009 0.000 0.206 194 D C 0.034 176.286 176.300 -0.080 0.000 0.967 194 D CA 0.582 54.551 54.000 -0.051 0.000 0.867 194 D CB 0.203 40.974 40.800 -0.049 0.000 0.960 194 D HN 0.213 nan 8.370 nan 0.000 0.509 195 L N 1.178 122.315 121.223 -0.144 0.000 2.406 195 L HA 0.336 4.681 4.340 0.009 0.000 0.272 195 L C -1.333 175.406 176.870 -0.218 0.000 0.980 195 L CA -0.737 53.981 54.840 -0.203 0.000 0.831 195 L CB 2.214 44.072 42.059 -0.334 0.000 1.253 195 L HN -0.364 nan 8.230 nan 0.000 0.406 196 V N 6.594 126.408 119.914 -0.168 0.000 2.357 196 V HA 0.404 4.530 4.120 0.009 0.000 0.284 196 V C -0.024 175.958 176.094 -0.187 0.000 1.018 196 V CA -0.473 61.742 62.300 -0.141 0.000 0.841 196 V CB 1.397 33.200 31.823 -0.032 0.000 0.991 196 V HN 0.587 nan 8.190 nan 0.000 0.437 197 L N 5.976 127.047 121.223 -0.254 0.000 2.259 197 L HA 0.391 4.737 4.340 0.009 0.000 0.288 197 L C -0.192 176.615 176.870 -0.104 0.000 1.051 197 L CA -0.608 54.082 54.840 -0.250 0.000 0.824 197 L CB 1.141 42.968 42.059 -0.387 0.000 1.206 197 L HN 0.469 nan 8.230 nan 0.000 0.429 198 L N 6.151 127.366 121.223 -0.014 0.000 2.404 198 L HA 0.201 4.547 4.340 0.009 0.000 0.277 198 L C 0.086 176.962 176.870 0.010 0.000 1.184 198 L CA 0.522 55.367 54.840 0.007 0.000 1.013 198 L CB -0.123 41.982 42.059 0.077 0.000 1.318 198 L HN 0.520 nan 8.230 nan 0.000 0.435 199 L N 6.423 127.625 121.223 -0.036 0.000 3.048 199 L HA 0.352 4.698 4.340 0.009 0.000 0.234 199 L C 0.179 177.010 176.870 -0.065 0.000 1.318 199 L CA -0.160 54.656 54.840 -0.040 0.000 1.109 199 L CB -0.467 41.556 42.059 -0.061 0.000 1.480 199 L HN 0.538 nan 8.230 nan 0.000 0.495 200 I N -3.236 117.300 120.570 -0.056 0.000 3.100 200 I HA 0.612 4.787 4.170 0.009 0.000 0.312 200 I C 0.740 176.819 176.117 -0.064 0.000 1.063 200 I CA -0.809 60.453 61.300 -0.064 0.000 1.031 200 I CB 1.695 39.653 38.000 -0.070 0.000 1.243 200 I HN 0.161 nan 8.210 nan 0.000 0.483 201 S N 1.115 116.779 115.700 -0.060 0.000 2.563 201 S HA -0.002 4.474 4.470 0.009 0.000 0.284 201 S C 0.587 175.093 174.600 -0.156 0.000 1.331 201 S CA -0.115 58.035 58.200 -0.084 0.000 1.047 201 S CB 0.519 63.703 63.200 -0.026 0.000 0.859 201 S HN 0.738 nan 8.310 nan 0.000 0.514 202 D N 2.243 122.464 120.400 -0.299 0.000 2.149 202 D HA -0.138 4.508 4.640 0.009 0.000 0.198 202 D C 2.268 178.241 176.300 -0.544 0.000 0.990 202 D CA 1.910 55.550 54.000 -0.599 0.000 0.839 202 D CB -0.505 39.540 40.800 -1.259 0.000 0.948 202 D HN 0.806 nan 8.370 nan 0.000 0.460 203 S N 1.150 116.627 115.700 -0.372 0.000 2.383 203 S HA -0.054 4.422 4.470 0.009 0.000 0.227 203 S C 2.241 176.784 174.600 -0.095 0.000 1.026 203 S CA 1.051 59.148 58.200 -0.172 0.000 0.981 203 S CB -0.250 62.889 63.200 -0.102 0.000 0.818 203 S HN 0.256 nan 8.310 nan 0.000 0.472 204 A N 1.634 124.415 122.820 -0.065 0.000 1.969 204 A HA -0.080 4.246 4.320 0.009 0.000 0.218 204 A C 2.326 179.900 177.584 -0.015 0.000 1.169 204 A CA 1.355 53.379 52.037 -0.022 0.000 0.635 204 A CB -0.701 18.296 19.000 -0.005 0.000 0.810 204 A HN 0.653 nan 8.150 nan 0.000 0.445 205 Q N -0.629 119.151 119.800 -0.033 0.000 2.079 205 Q HA -0.067 4.279 4.340 0.009 0.000 0.200 205 Q C 2.421 178.469 176.000 0.079 0.000 0.974 205 Q CA 1.271 57.087 55.803 0.023 0.000 0.840 205 Q CB -0.370 28.381 28.738 0.023 0.000 0.898 205 Q HN 0.679 nan 8.270 nan 0.000 0.430 206 A N 1.326 124.144 122.820 -0.002 0.000 1.933 206 A HA -0.183 4.142 4.320 0.009 0.000 0.218 206 A C 1.350 178.965 177.584 0.052 0.000 1.175 206 A CA 1.698 53.664 52.037 -0.117 0.000 0.628 206 A CB -0.176 18.517 19.000 -0.512 0.000 0.814 206 A HN 0.194 nan 8.150 nan 0.000 0.444 207 D N -0.702 119.698 120.400 -0.001 0.000 2.339 207 D HA 0.068 4.714 4.640 0.009 0.000 0.217 207 D C 0.334 176.599 176.300 -0.058 0.000 1.050 207 D CA 0.252 54.247 54.000 -0.010 0.000 0.856 207 D CB 0.064 40.851 40.800 -0.023 0.000 0.922 207 D HN 0.458 nan 8.370 nan 0.000 0.518 208 N N -0.223 118.451 118.700 -0.042 0.000 2.167 208 N HA -0.028 4.718 4.740 0.009 0.000 0.234 208 N C 1.015 176.451 175.510 -0.123 0.000 1.312 208 N CA -0.041 52.969 53.050 -0.067 0.000 0.861 208 N CB 0.494 39.029 38.487 0.080 0.000 1.217 208 N HN 0.254 nan 8.380 nan 0.000 0.504 209 Y N 1.128 121.308 120.300 -0.199 0.000 2.333 209 Y HA 0.098 4.653 4.550 0.009 0.000 0.290 209 Y C 1.791 177.275 175.900 -0.694 0.000 1.144 209 Y CA 0.926 58.715 58.100 -0.517 0.000 1.228 209 Y CB -0.455 37.592 38.460 -0.689 0.000 0.985 209 Y HN -0.080 nan 8.280 nan 0.000 0.542 210 E N 0.809 120.504 120.200 -0.841 0.000 2.150 210 E HA -0.146 4.210 4.350 0.009 0.000 0.193 210 E C 1.765 178.277 176.600 -0.146 0.000 0.985 210 E CA 1.407 57.561 56.400 -0.410 0.000 0.814 210 E CB -0.037 29.412 29.700 -0.419 0.000 0.752 210 E HN 0.503 nan 8.360 nan 0.000 0.466 211 K N 0.171 120.474 120.400 -0.163 0.000 2.103 211 K HA -0.062 4.264 4.320 0.009 0.000 0.204 211 K C 2.002 178.737 176.600 0.226 0.000 1.052 211 K CA 0.612 56.840 56.287 -0.098 0.000 0.945 211 K CB -0.271 31.989 32.500 -0.400 0.000 0.722 211 K HN -0.057 nan 8.250 nan 0.000 0.443 212 V N 0.697 120.783 119.914 0.286 0.000 2.307 212 V HA -0.199 3.927 4.120 0.009 0.000 0.245 212 V C 1.866 178.240 176.094 0.467 0.000 1.045 212 V CA 1.525 64.074 62.300 0.414 0.000 1.024 212 V CB -0.527 31.444 31.823 0.247 0.000 0.651 212 V HN 0.116 nan 8.190 nan 0.000 0.449 213 F N 1.614 121.722 119.950 0.265 0.000 2.126 213 F HA -0.170 4.363 4.527 0.010 0.000 0.299 213 F C 2.855 178.753 175.800 0.163 0.000 1.096 213 F CA 1.511 59.642 58.000 0.218 0.000 1.255 213 F CB -1.626 37.504 39.000 0.217 0.000 0.997 213 F HN 0.357 nan 8.300 nan 0.000 0.479 214 S N -1.101 114.789 115.700 0.317 0.000 2.469 214 S HA -0.198 4.277 4.470 0.009 0.000 0.238 214 S C 1.428 176.033 174.600 0.009 0.000 0.998 214 S CA 1.295 59.564 58.200 0.115 0.000 0.957 214 S CB -0.902 62.295 63.200 -0.005 0.000 0.764 214 S HN 0.499 nan 8.310 nan 0.000 0.514 215 H N 0.051 119.223 119.070 0.171 0.000 2.575 215 H HA 0.414 4.975 4.556 0.009 0.000 0.267 215 H C 0.277 175.694 175.328 0.148 0.000 0.966 215 H CA 0.031 56.178 56.048 0.165 0.000 1.165 215 H CB 0.098 30.011 29.762 0.250 0.000 1.433 215 H HN 0.321 nan 8.280 nan 0.000 0.544 216 M N 1.555 121.302 119.600 0.246 0.000 2.200 216 M HA 0.113 4.598 4.480 0.009 0.000 0.355 216 M C 0.220 176.583 176.300 0.105 0.000 1.283 216 M CA 0.173 55.576 55.300 0.173 0.000 1.124 216 M CB 0.638 33.343 32.600 0.175 0.000 1.625 216 M HN 0.112 nan 8.290 nan 0.000 0.463 217 K N 3.291 123.738 120.400 0.079 0.000 2.258 217 K HA 0.294 4.619 4.320 0.009 0.000 0.264 217 K C -2.300 174.324 176.600 0.040 0.000 1.007 217 K CA -1.441 54.877 56.287 0.051 0.000 0.941 217 K CB -0.179 32.346 32.500 0.042 0.000 0.966 217 K HN 0.323 nan 8.250 nan 0.000 0.480 218 P HA -0.047 nan 4.420 nan 0.000 0.266 218 P C -0.245 177.068 177.300 0.021 0.000 1.195 218 P CA 0.363 63.477 63.100 0.023 0.000 0.768 218 P CB 0.315 32.026 31.700 0.018 0.000 0.838 219 N N -0.113 118.598 118.700 0.018 0.000 2.714 219 N HA -0.180 4.566 4.740 0.009 0.000 0.250 219 N C -0.351 175.171 175.510 0.020 0.000 1.117 219 N CA 1.173 54.234 53.050 0.018 0.000 0.719 219 N CB -1.381 37.118 38.487 0.020 0.000 1.081 219 N HN 0.464 nan 8.380 nan 0.000 0.557 220 S N -0.874 114.839 115.700 0.021 0.000 2.694 220 S HA 0.753 5.228 4.470 0.009 0.000 0.278 220 S C 0.396 175.004 174.600 0.013 0.000 1.152 220 S CA -0.795 57.415 58.200 0.017 0.000 1.010 220 S CB 1.591 64.806 63.200 0.023 0.000 1.104 220 S HN 0.231 nan 8.310 nan 0.000 0.547 221 I N 0.984 121.555 120.570 0.001 0.000 2.436 221 I HA 0.370 4.546 4.170 0.009 0.000 0.289 221 I C -1.197 174.914 176.117 -0.009 0.000 1.010 221 I CA -0.845 60.455 61.300 0.000 0.000 1.098 221 I CB 1.795 39.799 38.000 0.007 0.000 1.266 221 I HN 0.476 nan 8.210 nan 0.000 0.434 222 L N 6.131 127.357 121.223 0.006 0.000 2.264 222 L HA 0.758 5.104 4.340 0.009 0.000 0.289 222 L C 0.116 177.007 176.870 0.034 0.000 1.044 222 L CA 0.210 55.069 54.840 0.032 0.000 0.807 222 L CB 1.142 43.253 42.059 0.086 0.000 1.192 222 L HN 0.642 nan 8.230 nan 0.000 0.425 223 G N 6.289 115.106 108.800 0.027 0.000 2.478 223 G HA2 0.618 4.583 3.960 0.009 0.000 0.317 223 G HA3 0.618 4.583 3.960 0.009 0.000 0.317 223 G C -1.226 173.828 174.900 0.257 0.000 1.259 223 G CA -0.553 44.646 45.100 0.165 0.000 0.933 223 G HN 0.616 nan 8.290 nan 0.000 0.478 224 L N 1.048 122.472 121.223 0.335 0.000 2.319 224 L HA 0.503 4.849 4.340 0.009 0.000 0.267 224 L C 0.763 177.806 176.870 0.287 0.000 1.011 224 L CA -0.881 54.121 54.840 0.271 0.000 0.818 224 L CB 2.412 44.582 42.059 0.185 0.000 1.316 224 L HN 0.473 nan 8.230 nan 0.000 0.432 225 S N -1.100 114.732 115.700 0.220 0.000 2.602 225 S HA 0.208 4.683 4.470 0.009 0.000 0.240 225 S C -0.817 173.871 174.600 0.146 0.000 0.992 225 S CA -0.124 58.147 58.200 0.118 0.000 0.971 225 S CB -0.343 62.921 63.200 0.106 0.000 0.855 225 S HN 0.604 nan 8.310 nan 0.000 0.481 226 H N -1.399 117.707 119.070 0.059 0.000 3.121 226 H HA 0.417 4.978 4.556 0.009 0.000 0.337 226 H C 0.456 175.872 175.328 0.147 0.000 1.198 226 H CA -0.302 55.799 56.048 0.089 0.000 1.274 226 H CB 0.513 30.328 29.762 0.088 0.000 1.954 226 H HN -0.024 nan 8.280 nan 0.000 0.531 227 G N 2.130 110.927 108.800 -0.005 0.000 3.026 227 G HA2 -0.113 3.852 3.960 0.009 0.000 0.208 227 G HA3 -0.113 3.852 3.960 0.009 0.000 0.208 227 G C 1.079 175.924 174.900 -0.091 0.000 1.169 227 G CA 0.219 45.332 45.100 0.022 0.000 0.788 227 G HN 0.499 nan 8.290 nan 0.000 0.533 228 F N 1.048 120.601 119.950 -0.660 0.000 2.087 228 F HA -0.204 4.328 4.527 0.009 0.000 0.299 228 F C 2.261 177.873 175.800 -0.313 0.000 1.100 228 F CA 1.540 59.209 58.000 -0.551 0.000 1.226 228 F CB -0.121 38.634 39.000 -0.407 0.000 0.983 228 F HN 0.185 nan 8.300 nan 0.000 0.479 229 L N -0.077 121.254 121.223 0.179 0.000 2.079 229 L HA -0.187 4.158 4.340 0.009 0.000 0.210 229 L C 2.214 179.038 176.870 -0.076 0.000 1.081 229 L CA 1.681 56.589 54.840 0.114 0.000 0.752 229 L CB -1.184 40.985 42.059 0.183 0.000 0.896 229 L HN 0.352 nan 8.230 nan 0.000 0.433 230 L N -0.334 120.882 121.223 -0.011 0.000 2.017 230 L HA -0.017 4.328 4.340 0.009 0.000 0.208 230 L C 2.372 179.126 176.870 -0.193 0.000 1.073 230 L CA 2.133 56.940 54.840 -0.056 0.000 0.745 230 L CB -1.519 40.585 42.059 0.075 0.000 0.894 230 L HN 0.286 nan 8.230 nan 0.000 0.432 231 G N -1.788 106.747 108.800 -0.441 0.000 2.476 231 G HA2 -0.412 3.554 3.960 0.009 0.000 0.218 231 G HA3 -0.412 3.554 3.960 0.009 0.000 0.218 231 G C 1.577 176.194 174.900 -0.472 0.000 1.164 231 G CA 1.196 45.844 45.100 -0.753 0.000 0.768 231 G HN 0.630 nan 8.290 nan 0.000 0.560 232 H N 0.527 119.283 119.070 -0.524 0.000 2.321 232 H HA 0.103 4.664 4.556 0.009 0.000 0.300 232 H C 2.577 177.732 175.328 -0.289 0.000 1.087 232 H CA 1.441 57.269 56.048 -0.365 0.000 1.319 232 H CB -0.337 29.278 29.762 -0.246 0.000 1.379 232 H HN 0.265 nan 8.280 nan 0.000 0.501 233 L N 0.020 121.008 121.223 -0.391 0.000 2.079 233 L HA -0.235 4.111 4.340 0.009 0.000 0.210 233 L C 2.614 179.304 176.870 -0.300 0.000 1.081 233 L CA 1.605 56.184 54.840 -0.435 0.000 0.752 233 L CB -0.493 41.271 42.059 -0.492 0.000 0.896 233 L HN 0.442 nan 8.230 nan 0.000 0.433 234 Q N -0.373 119.288 119.800 -0.231 0.000 2.084 234 Q HA -0.205 4.140 4.340 0.009 0.000 0.202 234 Q C 2.436 178.341 176.000 -0.158 0.000 0.978 234 Q CA 1.950 57.668 55.803 -0.142 0.000 0.844 234 Q CB -0.181 28.511 28.738 -0.077 0.000 0.898 234 Q HN 0.622 nan 8.270 nan 0.000 0.426 235 S N 0.261 115.827 115.700 -0.222 0.000 2.442 235 S HA -0.089 4.386 4.470 0.009 0.000 0.236 235 S C 1.660 176.143 174.600 -0.195 0.000 1.007 235 S CA 0.835 58.916 58.200 -0.198 0.000 0.965 235 S CB -0.191 62.876 63.200 -0.223 0.000 0.773 235 S HN 0.331 nan 8.310 nan 0.000 0.504 236 L N 0.753 121.828 121.223 -0.247 0.000 2.607 236 L HA 0.374 4.720 4.340 0.009 0.000 0.228 236 L C 1.537 178.342 176.870 -0.109 0.000 1.123 236 L CA 0.176 54.908 54.840 -0.179 0.000 0.890 236 L CB -0.561 41.372 42.059 -0.211 0.000 1.103 236 L HN 0.532 nan 8.230 nan 0.000 0.468 237 G N 0.847 109.584 108.800 -0.105 0.000 2.246 237 G HA2 -0.253 3.712 3.960 0.009 0.000 0.273 237 G HA3 -0.253 3.712 3.960 0.009 0.000 0.273 237 G C -0.030 174.837 174.900 -0.055 0.000 1.055 237 G CA 0.143 45.205 45.100 -0.063 0.000 0.851 237 G HN 0.461 nan 8.290 nan 0.000 0.500 238 Q N -1.074 118.673 119.800 -0.088 0.000 2.552 238 Q HA 0.724 5.069 4.340 0.009 0.000 0.289 238 Q C -0.852 175.090 176.000 -0.095 0.000 1.097 238 Q CA -0.992 54.767 55.803 -0.073 0.000 0.812 238 Q CB 1.991 30.682 28.738 -0.078 0.000 1.460 238 Q HN 0.224 nan 8.270 nan 0.000 0.452 239 D N -0.932 119.427 120.400 -0.068 0.000 2.664 239 D HA 0.389 5.035 4.640 0.009 0.000 0.292 239 D C -1.275 174.969 176.300 -0.094 0.000 1.214 239 D CA -0.566 53.402 54.000 -0.054 0.000 0.932 239 D CB 1.171 42.026 40.800 0.093 0.000 1.420 239 D HN 0.212 nan 8.370 nan 0.000 0.471 240 F N 0.624 120.572 119.950 -0.003 0.000 2.440 240 F HA 0.296 4.830 4.527 0.010 0.000 0.323 240 F C -1.320 174.333 175.800 -0.245 0.000 1.192 240 F CA -0.895 56.971 58.000 -0.224 0.000 1.252 240 F CB -0.110 38.798 39.000 -0.153 0.000 1.214 240 F HN 0.039 nan 8.300 nan 0.000 0.578 241 P HA 0.006 nan 4.420 nan 0.000 0.268 241 P C -0.216 177.058 177.300 -0.043 0.000 1.208 241 P CA -0.145 62.881 63.100 -0.124 0.000 0.777 241 P CB 0.500 32.092 31.700 -0.181 0.000 0.875 242 K N 2.024 122.415 120.400 -0.014 0.000 2.469 242 K HA 0.063 4.388 4.320 0.009 0.000 0.201 242 K C 0.461 177.057 176.600 -0.007 0.000 1.028 242 K CA 0.408 56.691 56.287 -0.006 0.000 1.170 242 K CB -0.670 31.831 32.500 0.002 0.000 0.874 242 K HN 0.488 nan 8.250 nan 0.000 0.507 243 N N 0.038 118.731 118.700 -0.011 0.000 2.291 243 N HA 0.135 4.881 4.740 0.009 0.000 0.244 243 N C -0.399 175.108 175.510 -0.004 0.000 1.216 243 N CA -0.337 52.711 53.050 -0.003 0.000 0.879 243 N CB 0.266 38.756 38.487 0.005 0.000 1.167 243 N HN -0.057 nan 8.380 nan 0.000 0.515 244 I N -0.227 120.332 120.570 -0.018 0.000 2.865 244 I HA 0.384 4.559 4.170 0.009 0.000 0.302 244 I C -0.528 175.571 176.117 -0.030 0.000 1.140 244 I CA -0.439 60.849 61.300 -0.020 0.000 1.021 244 I CB 2.428 40.407 38.000 -0.035 0.000 1.233 244 I HN -0.094 nan 8.210 nan 0.000 0.427 245 S N 3.027 118.715 115.700 -0.020 0.000 2.585 245 S HA 0.746 5.221 4.470 0.009 0.000 0.277 245 S C -0.957 173.607 174.600 -0.060 0.000 1.241 245 S CA -0.535 57.651 58.200 -0.024 0.000 1.041 245 S CB 1.415 64.624 63.200 0.014 0.000 0.987 245 S HN 0.318 nan 8.310 nan 0.000 0.512 246 V N 4.332 124.187 119.914 -0.098 0.000 2.482 246 V HA 0.565 4.690 4.120 0.009 0.000 0.295 246 V C -0.251 175.789 176.094 -0.089 0.000 1.026 246 V CA -0.615 61.573 62.300 -0.188 0.000 0.856 246 V CB 0.874 32.391 31.823 -0.509 0.000 1.001 246 V HN 0.845 nan 8.190 nan 0.000 0.424 247 I N 1.696 122.261 120.570 -0.008 0.000 3.239 247 I HA 1.102 5.278 4.170 0.009 0.000 0.314 247 I C -0.459 175.728 176.117 0.116 0.000 1.126 247 I CA -1.097 60.246 61.300 0.072 0.000 0.973 247 I CB 2.552 40.671 38.000 0.199 0.000 1.252 247 I HN 0.632 nan 8.210 nan 0.000 0.463 248 A N 2.034 124.902 122.820 0.080 0.000 2.520 248 A HA 0.790 5.116 4.320 0.009 0.000 0.298 248 A C -1.560 175.903 177.584 -0.202 0.000 1.051 248 A CA -0.570 51.472 52.037 0.008 0.000 0.690 248 A CB 2.020 21.003 19.000 -0.028 0.000 1.281 248 A HN 0.587 nan 8.150 nan 0.000 0.402 249 V N 1.222 120.790 119.914 -0.576 0.000 2.419 249 V HA 0.306 4.431 4.120 0.009 0.000 0.287 249 V C -0.845 174.916 176.094 -0.556 0.000 1.017 249 V CA -0.496 61.313 62.300 -0.818 0.000 0.844 249 V CB 1.121 31.890 31.823 -1.757 0.000 1.011 249 V HN 0.994 nan 8.190 nan 0.000 0.429 250 C N 6.873 125.971 119.300 -0.337 0.000 2.250 250 C HA 0.433 4.899 4.460 0.009 0.000 0.319 250 C C -2.343 172.530 174.990 -0.196 0.000 1.124 250 C CA -1.706 57.191 59.018 -0.201 0.000 1.527 250 C CB 0.423 28.100 27.740 -0.106 0.000 2.001 250 C HN 0.564 nan 8.230 nan 0.000 0.435 251 P HA 0.051 nan 4.420 nan 0.000 0.267 251 P C 0.028 177.270 177.300 -0.095 0.000 1.205 251 P CA 0.328 63.346 63.100 -0.137 0.000 0.765 251 P CB 0.490 32.122 31.700 -0.114 0.000 0.828 252 K N 3.126 123.486 120.400 -0.066 0.000 2.758 252 K HA 0.493 4.818 4.320 0.009 0.000 0.250 252 K C 0.485 177.067 176.600 -0.029 0.000 1.268 252 K CA -0.015 56.260 56.287 -0.021 0.000 1.228 252 K CB -0.117 32.413 32.500 0.050 0.000 1.715 252 K HN 0.710 nan 8.250 nan 0.000 0.334 253 G N 0.879 109.646 108.800 -0.054 0.000 2.411 253 G HA2 0.203 4.168 3.960 0.009 0.000 0.295 253 G HA3 0.203 4.168 3.960 0.009 0.000 0.295 253 G C -0.604 174.238 174.900 -0.097 0.000 1.542 253 G CA -1.131 43.936 45.100 -0.055 0.000 0.814 253 G HN 0.300 nan 8.290 nan 0.000 0.557 254 M N 1.226 120.741 119.600 -0.141 0.000 2.245 254 M HA 0.550 5.035 4.480 0.009 0.000 0.330 254 M C 1.470 177.659 176.300 -0.185 0.000 1.098 254 M CA 0.749 55.921 55.300 -0.213 0.000 1.172 254 M CB 0.710 33.091 32.600 -0.365 0.000 1.467 254 M HN 0.855 nan 8.290 nan 0.000 0.454 255 G N 1.639 110.325 108.800 -0.190 0.000 2.553 255 G HA2 -0.155 3.810 3.960 0.009 0.000 0.218 255 G HA3 -0.155 3.810 3.960 0.009 0.000 0.218 255 G C -0.994 173.842 174.900 -0.107 0.000 1.195 255 G CA 0.956 45.962 45.100 -0.156 0.000 0.779 255 G HN 0.720 nan 8.290 nan 0.000 0.577 256 P HA -0.085 nan 4.420 nan 0.000 0.219 256 P C 2.275 179.708 177.300 0.222 0.000 1.146 256 P CA 1.977 65.140 63.100 0.104 0.000 0.808 256 P CB -0.101 31.622 31.700 0.037 0.000 0.779 257 S N -1.981 113.775 115.700 0.094 0.000 2.436 257 S HA -0.055 4.421 4.470 0.009 0.000 0.228 257 S C 1.929 176.576 174.600 0.077 0.000 1.014 257 S CA 0.713 59.017 58.200 0.173 0.000 0.950 257 S CB -1.488 61.821 63.200 0.181 0.000 0.784 257 S HN -0.059 nan 8.310 nan 0.000 0.504 258 V N 2.169 122.098 119.914 0.025 0.000 2.343 258 V HA -0.107 4.019 4.120 0.009 0.000 0.247 258 V C 2.981 179.098 176.094 0.039 0.000 1.051 258 V CA 2.183 64.494 62.300 0.018 0.000 1.036 258 V CB -0.765 31.041 31.823 -0.028 0.000 0.654 258 V HN 0.460 nan 8.190 nan 0.000 0.451 259 R N 0.627 121.136 120.500 0.014 0.000 2.057 259 R HA -0.107 4.239 4.340 0.009 0.000 0.229 259 R C 2.308 178.603 176.300 -0.008 0.000 1.136 259 R CA 1.705 57.810 56.100 0.009 0.000 0.952 259 R CB -0.696 29.607 30.300 0.006 0.000 0.848 259 R HN 0.333 nan 8.270 nan 0.000 0.430 260 R N 0.401 120.820 120.500 -0.135 0.000 2.080 260 R HA -0.014 4.331 4.340 0.009 0.000 0.236 260 R C 2.208 178.437 176.300 -0.117 0.000 1.137 260 R CA 1.915 57.813 56.100 -0.337 0.000 0.943 260 R CB -0.930 28.995 30.300 -0.625 0.000 0.846 260 R HN 0.375 nan 8.270 nan 0.000 0.431 261 L N -0.725 120.491 121.223 -0.011 0.000 2.083 261 L HA -0.179 4.166 4.340 0.009 0.000 0.209 261 L C 2.199 179.104 176.870 0.058 0.000 1.083 261 L CA 1.470 56.325 54.840 0.024 0.000 0.752 261 L CB -0.562 41.527 42.059 0.051 0.000 0.899 261 L HN 0.268 nan 8.230 nan 0.000 0.433 262 Y N 0.096 120.389 120.300 -0.012 0.000 2.145 262 Y HA -0.259 4.296 4.550 0.008 0.000 0.286 262 Y C 2.398 178.307 175.900 0.015 0.000 1.145 262 Y CA 1.790 59.904 58.100 0.024 0.000 1.148 262 Y CB -0.276 38.207 38.460 0.039 0.000 0.981 262 Y HN -0.156 nan 8.280 nan 0.000 0.507 263 V N 0.779 120.797 119.914 0.174 0.000 2.287 263 V HA -0.376 3.750 4.120 0.009 0.000 0.248 263 V C 2.195 178.270 176.094 -0.032 0.000 1.053 263 V CA 2.437 64.780 62.300 0.072 0.000 1.027 263 V CB -0.794 31.049 31.823 0.034 0.000 0.646 263 V HN 0.486 nan 8.190 nan 0.000 0.447 264 Q N -0.132 119.640 119.800 -0.046 0.000 2.291 264 Q HA -0.094 4.251 4.340 0.009 0.000 0.206 264 Q C 2.144 178.105 176.000 -0.065 0.000 0.976 264 Q CA 1.299 57.071 55.803 -0.051 0.000 0.875 264 Q CB -0.331 28.380 28.738 -0.045 0.000 0.927 264 Q HN 0.727 nan 8.270 nan 0.000 0.450 265 G N 0.317 109.055 108.800 -0.103 0.000 2.985 265 G HA2 -0.084 3.882 3.960 0.009 0.000 0.209 265 G HA3 -0.084 3.882 3.960 0.009 0.000 0.209 265 G C 1.023 175.822 174.900 -0.169 0.000 1.165 265 G CA -0.193 44.829 45.100 -0.130 0.000 0.776 265 G HN 0.156 nan 8.290 nan 0.000 0.541 266 K N 0.434 120.729 120.400 -0.175 0.000 2.113 266 K HA -0.093 4.233 4.320 0.009 0.000 0.208 266 K C 1.518 178.063 176.600 -0.091 0.000 1.047 266 K CA 1.191 57.390 56.287 -0.147 0.000 0.928 266 K CB 0.124 32.572 32.500 -0.087 0.000 0.716 266 K HN 0.154 nan 8.250 nan 0.000 0.446 267 E N -0.006 120.153 120.200 -0.068 0.000 2.476 267 E HA -0.010 4.346 4.350 0.009 0.000 0.196 267 E C 0.693 177.262 176.600 -0.052 0.000 1.029 267 E CA 0.324 56.695 56.400 -0.049 0.000 0.896 267 E CB 0.933 30.615 29.700 -0.030 0.000 1.012 267 E HN 0.202 nan 8.360 nan 0.000 0.475 268 V N -1.794 118.080 119.914 -0.067 0.000 2.991 268 V HA 0.367 4.493 4.120 0.009 0.000 0.355 268 V C 0.337 176.385 176.094 -0.076 0.000 1.384 268 V CA -0.196 62.069 62.300 -0.060 0.000 1.171 268 V CB -0.376 31.419 31.823 -0.046 0.000 1.190 268 V HN 0.107 nan 8.190 nan 0.000 0.540 269 N N 0.800 119.438 118.700 -0.104 0.000 2.850 269 N HA -0.051 4.694 4.740 0.009 0.000 0.249 269 N C 0.410 175.821 175.510 -0.166 0.000 1.060 269 N CA 1.734 54.700 53.050 -0.139 0.000 0.825 269 N CB -1.114 37.309 38.487 -0.107 0.000 1.132 269 N HN 2.271 nan 8.380 nan 0.000 0.564 270 G N -2.214 106.489 108.800 -0.161 0.000 2.629 270 G HA2 0.527 4.493 3.960 0.009 0.000 0.686 270 G HA3 0.527 4.493 3.960 0.009 0.000 0.686 270 G C -0.677 174.172 174.900 -0.086 0.000 1.232 270 G CA 0.129 45.135 45.100 -0.158 0.000 0.803 270 G HN 1.345 nan 8.290 nan 0.000 0.638 271 A N -0.381 122.400 122.820 -0.066 0.000 2.612 271 A HA 1.282 5.608 4.320 0.009 0.000 0.293 271 A C 0.459 178.068 177.584 0.042 0.000 1.075 271 A CA 0.842 52.874 52.037 -0.008 0.000 0.680 271 A CB 1.178 20.169 19.000 -0.016 0.000 1.279 271 A HN 2.954 nan 8.150 nan 0.000 0.411 272 G N -0.573 108.262 108.800 0.059 0.000 2.356 272 G HA2 0.498 4.464 3.960 0.009 0.000 0.281 272 G HA3 0.498 4.464 3.960 0.009 0.000 0.281 272 G C -1.934 172.994 174.900 0.046 0.000 1.246 272 G CA -0.409 44.742 45.100 0.086 0.000 0.889 272 G HN 0.837 nan 8.290 nan 0.000 0.486 273 I N 1.852 122.437 120.570 0.024 0.000 2.433 273 I HA 0.341 4.516 4.170 0.009 0.000 0.292 273 I C -0.489 175.583 176.117 -0.074 0.000 1.001 273 I CA -1.050 60.240 61.300 -0.017 0.000 1.119 273 I CB 1.382 39.371 38.000 -0.018 0.000 1.289 273 I HN 0.343 nan 8.210 nan 0.000 0.438 274 N N 3.772 122.393 118.700 -0.132 0.000 2.395 274 N HA 0.139 4.884 4.740 0.009 0.000 0.246 274 N C -0.331 175.066 175.510 -0.188 0.000 1.246 274 N CA 0.307 53.193 53.050 -0.274 0.000 0.879 274 N CB 0.739 38.919 38.487 -0.511 0.000 1.098 274 N HN 0.488 nan 8.380 nan 0.000 0.444 275 S N -0.573 114.987 115.700 -0.233 0.000 2.570 275 S HA 0.556 5.031 4.470 0.009 0.000 0.286 275 S C -0.393 173.879 174.600 -0.547 0.000 1.099 275 S CA -0.958 57.068 58.200 -0.290 0.000 0.913 275 S CB 1.508 64.534 63.200 -0.291 0.000 1.085 275 S HN 0.593 nan 8.310 nan 0.000 0.480 276 S N 1.267 116.544 115.700 -0.707 0.000 2.608 276 S HA 0.884 5.360 4.470 0.009 0.000 0.291 276 S C -0.743 173.638 174.600 -0.364 0.000 1.146 276 S CA -0.712 56.884 58.200 -1.007 0.000 1.043 276 S CB 0.729 63.283 63.200 -1.077 0.000 1.037 276 S HN 0.725 nan 8.310 nan 0.000 0.520 277 F N -0.760 118.937 119.950 -0.422 0.000 2.599 277 F HA 0.957 5.489 4.527 0.008 0.000 0.311 277 F C -0.734 174.982 175.800 -0.141 0.000 1.076 277 F CA -1.231 56.607 58.000 -0.271 0.000 0.937 277 F CB 1.152 40.004 39.000 -0.248 0.000 1.282 277 F HN 0.941 nan 8.300 nan 0.000 0.460 278 A N 1.784 124.408 122.820 -0.327 0.000 2.539 278 A HA 0.801 5.126 4.320 0.009 0.000 0.296 278 A C -2.119 175.247 177.584 -0.364 0.000 1.073 278 A CA -0.850 50.842 52.037 -0.575 0.000 0.700 278 A CB 1.881 20.643 19.000 -0.397 0.000 1.296 278 A HN 1.012 nan 8.150 nan 0.000 0.405 279 V N 2.145 121.696 119.914 -0.606 0.000 2.357 279 V HA 0.233 4.358 4.120 0.009 0.000 0.281 279 V C 0.582 176.528 176.094 -0.247 0.000 1.015 279 V CA -0.048 62.112 62.300 -0.233 0.000 0.827 279 V CB 0.738 32.568 31.823 0.012 0.000 1.018 279 V HN 1.145 nan 8.190 nan 0.000 0.432 280 H N 3.437 122.360 119.070 -0.246 0.000 2.384 280 H HA 0.256 4.818 4.556 0.009 0.000 0.300 280 H C 0.716 175.959 175.328 -0.143 0.000 1.057 280 H CA 1.505 57.426 56.048 -0.212 0.000 1.370 280 H CB 0.598 30.209 29.762 -0.251 0.000 1.417 280 H HN 0.615 nan 8.280 nan 0.000 0.527 281 Q N -0.093 119.618 119.800 -0.148 0.000 2.359 281 Q HA 0.277 4.623 4.340 0.009 0.000 0.274 281 Q C -1.734 174.235 176.000 -0.052 0.000 1.074 281 Q CA -0.804 54.915 55.803 -0.140 0.000 0.810 281 Q CB 2.740 31.400 28.738 -0.129 0.000 1.342 281 Q HN 0.214 nan 8.270 nan 0.000 0.427 282 D N 1.809 122.195 120.400 -0.024 0.000 2.386 282 D HA 0.205 4.850 4.640 0.009 0.000 0.247 282 D C 0.072 176.383 176.300 0.019 0.000 1.336 282 D CA -0.362 53.651 54.000 0.022 0.000 0.976 282 D CB 1.632 42.468 40.800 0.060 0.000 1.257 282 D HN 0.284 nan 8.370 nan 0.000 0.570 283 V N 2.732 122.657 119.914 0.018 0.000 2.307 283 V HA -0.098 4.028 4.120 0.009 0.000 0.245 283 V C 1.455 177.565 176.094 0.027 0.000 1.045 283 V CA 2.291 64.601 62.300 0.017 0.000 1.024 283 V CB -0.216 31.616 31.823 0.015 0.000 0.651 283 V HN 0.726 nan 8.190 nan 0.000 0.449 284 D N -2.215 118.208 120.400 0.038 0.000 2.527 284 D HA 0.270 4.915 4.640 0.009 0.000 0.224 284 D C 1.279 177.612 176.300 0.054 0.000 1.217 284 D CA 0.697 54.722 54.000 0.042 0.000 0.819 284 D CB 0.555 41.379 40.800 0.040 0.000 1.061 284 D HN 0.433 nan 8.370 nan 0.000 0.515 285 G N 1.091 109.932 108.800 0.068 0.000 2.175 285 G HA2 -0.343 3.623 3.960 0.009 0.000 0.244 285 G HA3 -0.343 3.623 3.960 0.009 0.000 0.244 285 G C 1.190 176.152 174.900 0.103 0.000 0.982 285 G CA 0.170 45.321 45.100 0.085 0.000 0.641 285 G HN 0.378 nan 8.290 nan 0.000 0.527 286 R N 0.307 120.869 120.500 0.102 0.000 2.246 286 R HA 0.442 4.788 4.340 0.009 0.000 0.199 286 R C 2.959 179.354 176.300 0.159 0.000 0.984 286 R CA 1.025 57.199 56.100 0.123 0.000 1.015 286 R CB -0.158 30.208 30.300 0.111 0.000 0.930 286 R HN 0.476 nan 8.270 nan 0.000 0.475 287 A N 0.921 123.834 122.820 0.154 0.000 1.873 287 A HA -0.224 4.101 4.320 0.009 0.000 0.218 287 A C 2.082 179.816 177.584 0.250 0.000 1.193 287 A CA 2.217 54.364 52.037 0.184 0.000 0.629 287 A CB -0.959 18.131 19.000 0.151 0.000 0.826 287 A HN 0.228 nan 8.150 nan 0.000 0.447 288 T N 0.108 114.829 114.554 0.279 0.000 2.684 288 T HA -0.135 4.220 4.350 0.009 0.000 0.267 288 T C 1.506 176.362 174.700 0.260 0.000 1.036 288 T CA 1.588 63.894 62.100 0.343 0.000 1.148 288 T CB -0.446 68.650 68.868 0.381 0.000 0.863 288 T HN 0.491 nan 8.240 nan 0.000 0.436 289 D N 0.597 121.146 120.400 0.249 0.000 2.224 289 D HA -0.007 4.638 4.640 0.009 0.000 0.205 289 D C 2.207 178.687 176.300 0.301 0.000 0.965 289 D CA 0.431 54.594 54.000 0.273 0.000 0.852 289 D CB -0.311 40.614 40.800 0.208 0.000 0.947 289 D HN 0.208 nan 8.370 nan 0.000 0.494 290 V N 1.385 121.493 119.914 0.324 0.000 2.358 290 V HA -0.198 3.928 4.120 0.009 0.000 0.246 290 V C 2.521 178.906 176.094 0.485 0.000 1.047 290 V CA 1.706 64.284 62.300 0.462 0.000 1.035 290 V CB -0.618 31.407 31.823 0.337 0.000 0.658 290 V HN 0.166 nan 8.190 nan 0.000 0.452 291 A N -0.319 122.713 122.820 0.353 0.000 1.873 291 A HA -0.138 4.188 4.320 0.009 0.000 0.215 291 A C 2.105 179.715 177.584 0.043 0.000 1.186 291 A CA 1.565 53.782 52.037 0.301 0.000 0.616 291 A CB -0.578 18.607 19.000 0.308 0.000 0.823 291 A HN 0.383 nan 8.150 nan 0.000 0.442 292 L N 0.024 121.166 121.223 -0.135 0.000 2.046 292 L HA -0.088 4.258 4.340 0.009 0.000 0.208 292 L C 2.662 179.315 176.870 -0.362 0.000 1.077 292 L CA 1.896 56.480 54.840 -0.426 0.000 0.747 292 L CB -1.529 40.281 42.059 -0.416 0.000 0.896 292 L HN 0.414 nan 8.230 nan 0.000 0.432 293 G N -1.954 106.817 108.800 -0.048 0.000 2.402 293 G HA2 -0.322 3.644 3.960 0.009 0.000 0.216 293 G HA3 -0.322 3.644 3.960 0.009 0.000 0.216 293 G C 1.405 176.428 174.900 0.205 0.000 1.162 293 G CA 0.576 45.631 45.100 -0.075 0.000 0.777 293 G HN 0.480 nan 8.290 nan 0.000 0.539 294 W N 1.767 123.221 121.300 0.256 0.000 2.355 294 W HA -0.078 4.586 4.660 0.008 0.000 0.309 294 W C 2.673 179.218 176.519 0.043 0.000 1.206 294 W CA 1.329 58.808 57.345 0.224 0.000 1.284 294 W CB -0.915 28.632 29.460 0.145 0.000 1.145 294 W HN 0.219 nan 8.180 nan 0.000 0.502 295 S N 0.254 115.905 115.700 -0.081 0.000 2.348 295 S HA -0.204 4.271 4.470 0.009 0.000 0.221 295 S C 2.100 176.640 174.600 -0.099 0.000 1.033 295 S CA 2.034 60.084 58.200 -0.249 0.000 1.010 295 S CB -0.567 62.422 63.200 -0.351 0.000 0.891 295 S HN 0.268 nan 8.310 nan 0.000 0.442 296 I N 1.626 122.128 120.570 -0.113 0.000 2.226 296 I HA -0.178 3.997 4.170 0.009 0.000 0.245 296 I C 2.695 178.925 176.117 0.189 0.000 1.100 296 I CA 1.151 62.450 61.300 -0.003 0.000 1.374 296 I CB -0.481 37.432 38.000 -0.144 0.000 1.057 296 I HN 0.368 nan 8.210 nan 0.000 0.413 297 A N 0.575 123.464 122.820 0.114 0.000 2.070 297 A HA -0.098 4.227 4.320 0.009 0.000 0.220 297 A C 2.223 179.853 177.584 0.077 0.000 1.159 297 A CA 1.168 53.214 52.037 0.015 0.000 0.656 297 A CB -0.644 18.400 19.000 0.072 0.000 0.800 297 A HN 0.433 nan 8.150 nan 0.000 0.453 298 L N -1.747 119.547 121.223 0.118 0.000 2.395 298 L HA 0.129 4.475 4.340 0.009 0.000 0.218 298 L C 1.721 178.716 176.870 0.209 0.000 1.130 298 L CA 0.694 55.575 54.840 0.070 0.000 0.826 298 L CB -0.228 41.846 42.059 0.024 0.000 0.941 298 L HN 0.594 nan 8.230 nan 0.000 0.451 299 G N -0.610 108.378 108.800 0.314 0.000 2.144 299 G HA2 -0.233 3.733 3.960 0.009 0.000 0.218 299 G HA3 -0.233 3.733 3.960 0.009 0.000 0.218 299 G C 0.229 175.225 174.900 0.161 0.000 0.988 299 G CA 0.059 45.373 45.100 0.357 0.000 0.659 299 G HN 0.250 nan 8.290 nan 0.000 0.522 300 S N 1.531 117.276 115.700 0.076 0.000 2.546 300 S HA 0.286 4.762 4.470 0.009 0.000 0.290 300 S C -0.530 174.089 174.600 0.031 0.000 1.262 300 S CA 0.155 58.355 58.200 0.001 0.000 1.083 300 S CB 1.390 64.542 63.200 -0.080 0.000 0.859 300 S HN 0.253 nan 8.310 nan 0.000 0.495 301 P HA 0.018 nan 4.420 nan 0.000 0.216 301 P C 0.055 177.489 177.300 0.223 0.000 1.153 301 P CA 0.931 64.097 63.100 0.111 0.000 0.848 301 P CB 0.137 31.911 31.700 0.123 0.000 0.787 302 F N -3.961 116.027 119.950 0.063 0.000 2.608 302 F HA 0.660 5.192 4.527 0.008 0.000 0.309 302 F C -1.298 174.572 175.800 0.117 0.000 1.103 302 F CA -0.975 57.076 58.000 0.084 0.000 0.954 302 F CB 0.852 39.915 39.000 0.105 0.000 1.267 302 F HN -0.497 nan 8.300 nan 0.000 0.444 303 T N 4.685 119.407 114.554 0.280 0.000 2.792 303 T HA 0.633 4.989 4.350 0.009 0.000 0.280 303 T C -0.985 173.951 174.700 0.393 0.000 0.990 303 T CA -0.389 61.781 62.100 0.117 0.000 0.960 303 T CB 0.867 69.648 68.868 -0.145 0.000 0.939 303 T HN 0.584 nan 8.240 nan 0.000 0.439 304 F N 0.813 120.948 119.950 0.309 0.000 2.556 304 F HA 0.917 5.450 4.527 0.010 0.000 0.327 304 F C -0.081 175.924 175.800 0.343 0.000 1.059 304 F CA -1.929 56.300 58.000 0.381 0.000 0.953 304 F CB 0.736 39.972 39.000 0.394 0.000 1.227 304 F HN 0.581 nan 8.300 nan 0.000 0.478 305 A N 1.644 124.699 122.820 0.391 0.000 2.327 305 A HA 0.688 5.013 4.320 0.009 0.000 0.283 305 A C -0.022 177.661 177.584 0.166 0.000 1.127 305 A CA 0.100 52.161 52.037 0.041 0.000 0.810 305 A CB 0.772 19.835 19.000 0.104 0.000 1.066 305 A HN 1.073 nan 8.150 nan 0.000 0.492 306 T N -0.438 114.108 114.554 -0.012 0.000 2.645 306 T HA 0.732 5.087 4.350 0.009 0.000 0.300 306 T C -0.310 174.292 174.700 -0.163 0.000 1.210 306 T CA 0.289 62.397 62.100 0.013 0.000 1.034 306 T CB 1.225 70.111 68.868 0.030 0.000 1.537 306 T HN 1.358 nan 8.240 nan 0.000 0.492 307 T N 0.063 114.539 114.554 -0.130 0.000 2.930 307 T HA 0.581 4.936 4.350 0.009 0.000 0.290 307 T C 1.523 176.145 174.700 -0.129 0.000 1.052 307 T CA -0.902 61.086 62.100 -0.187 0.000 1.017 307 T CB 0.970 69.767 68.868 -0.119 0.000 1.137 307 T HN 0.462 nan 8.240 nan 0.000 0.511 308 L N 0.134 121.290 121.223 -0.111 0.000 2.079 308 L HA -0.063 4.282 4.340 0.009 0.000 0.210 308 L C 2.899 179.746 176.870 -0.039 0.000 1.081 308 L CA 1.875 56.680 54.840 -0.058 0.000 0.752 308 L CB -0.442 41.558 42.059 -0.097 0.000 0.896 308 L HN 0.903 nan 8.230 nan 0.000 0.433 309 E N -0.581 119.545 120.200 -0.123 0.000 2.072 309 E HA -0.210 4.146 4.350 0.009 0.000 0.190 309 E C 2.246 178.547 176.600 -0.498 0.000 0.982 309 E CA 0.678 56.824 56.400 -0.424 0.000 0.803 309 E CB 0.194 29.739 29.700 -0.258 0.000 0.755 309 E HN 0.378 nan 8.360 nan 0.000 0.453 310 Q N 0.486 120.159 119.800 -0.212 0.000 2.124 310 Q HA -0.171 4.174 4.340 0.009 0.000 0.202 310 Q C 1.998 178.020 176.000 0.037 0.000 0.977 310 Q CA 0.995 56.755 55.803 -0.072 0.000 0.850 310 Q CB -0.138 28.584 28.738 -0.028 0.000 0.901 310 Q HN 0.358 nan 8.270 nan 0.000 0.429 311 E N 0.396 120.598 120.200 0.002 0.000 2.047 311 E HA -0.159 4.196 4.350 0.009 0.000 0.191 311 E C 2.072 178.764 176.600 0.155 0.000 0.987 311 E CA 1.131 57.586 56.400 0.091 0.000 0.799 311 E CB -0.126 29.619 29.700 0.076 0.000 0.752 311 E HN 0.481 nan 8.360 nan 0.000 0.449 312 Y N 0.764 121.110 120.300 0.077 0.000 2.242 312 Y HA -0.010 4.545 4.550 0.009 0.000 0.291 312 Y C 2.003 177.940 175.900 0.062 0.000 1.137 312 Y CA 1.206 59.343 58.100 0.063 0.000 1.181 312 Y CB -0.643 37.730 38.460 -0.145 0.000 0.989 312 Y HN -0.139 nan 8.280 nan 0.000 0.527 313 K N 0.743 121.025 120.400 -0.197 0.000 2.057 313 K HA -0.139 4.187 4.320 0.009 0.000 0.207 313 K C 2.378 178.917 176.600 -0.101 0.000 1.049 313 K CA 1.956 58.125 56.287 -0.197 0.000 0.931 313 K CB -0.311 32.027 32.500 -0.271 0.000 0.714 313 K HN 0.571 nan 8.250 nan 0.000 0.440 314 S N 0.808 116.517 115.700 0.015 0.000 2.414 314 S HA -0.140 4.335 4.470 0.009 0.000 0.227 314 S C 1.821 176.525 174.600 0.173 0.000 1.022 314 S CA 1.073 59.285 58.200 0.020 0.000 0.958 314 S CB -0.117 63.027 63.200 -0.093 0.000 0.797 314 S HN 0.232 nan 8.310 nan 0.000 0.493 315 D N 1.746 122.252 120.400 0.177 0.000 2.091 315 D HA -0.018 4.627 4.640 0.009 0.000 0.199 315 D C 1.978 178.360 176.300 0.136 0.000 0.980 315 D CA 1.261 55.353 54.000 0.153 0.000 0.831 315 D CB -0.125 40.789 40.800 0.190 0.000 0.987 315 D HN 0.452 nan 8.370 nan 0.000 0.460 316 I N 0.601 121.315 120.570 0.240 0.000 2.286 316 I HA -0.236 3.939 4.170 0.009 0.000 0.248 316 I C 2.441 178.609 176.117 0.084 0.000 1.115 316 I CA 0.687 62.100 61.300 0.189 0.000 1.392 316 I CB -0.391 37.763 38.000 0.257 0.000 1.065 316 I HN 0.047 nan 8.210 nan 0.000 0.418 317 F N 1.888 121.793 119.950 -0.075 0.000 2.084 317 F HA -0.078 4.454 4.527 0.009 0.000 0.296 317 F C 2.354 178.101 175.800 -0.090 0.000 1.111 317 F CA 1.724 59.643 58.000 -0.135 0.000 1.224 317 F CB -0.994 37.931 39.000 -0.126 0.000 0.991 317 F HN -0.029 nan 8.300 nan 0.000 0.471 318 G N 0.511 109.161 108.800 -0.250 0.000 2.442 318 G HA2 -0.312 3.654 3.960 0.009 0.000 0.219 318 G HA3 -0.312 3.654 3.960 0.009 0.000 0.219 318 G C 1.485 176.220 174.900 -0.275 0.000 1.141 318 G CA 0.958 45.840 45.100 -0.364 0.000 0.763 318 G HN 0.643 nan 8.290 nan 0.000 0.554 319 E N 0.346 120.452 120.200 -0.156 0.000 2.150 319 E HA -0.085 4.270 4.350 0.009 0.000 0.193 319 E C 2.381 178.926 176.600 -0.091 0.000 0.985 319 E CA 0.563 56.901 56.400 -0.103 0.000 0.814 319 E CB -0.281 29.381 29.700 -0.063 0.000 0.752 319 E HN 0.381 nan 8.360 nan 0.000 0.466 320 R N 0.976 121.393 120.500 -0.138 0.000 2.193 320 R HA 0.086 4.431 4.340 0.009 0.000 0.213 320 R C 1.747 178.009 176.300 -0.064 0.000 1.055 320 R CA 0.772 56.829 56.100 -0.072 0.000 0.995 320 R CB 0.042 30.162 30.300 -0.300 0.000 0.893 320 R HN 0.229 nan 8.270 nan 0.000 0.459 321 G N 0.715 109.320 108.800 -0.324 0.000 3.086 321 G HA2 -0.051 3.914 3.960 0.009 0.000 0.159 321 G HA3 -0.051 3.914 3.960 0.009 0.000 0.159 321 G C 0.847 175.504 174.900 -0.405 0.000 1.654 321 G CA -0.341 44.492 45.100 -0.445 0.000 1.078 321 G HN 0.060 nan 8.290 nan 0.000 0.558 322 I N 0.462 120.790 120.570 -0.405 0.000 2.315 322 I HA -0.156 4.019 4.170 0.009 0.000 0.251 322 I C 2.657 178.690 176.117 -0.140 0.000 1.125 322 I CA 1.162 62.286 61.300 -0.294 0.000 1.392 322 I CB -0.248 37.579 38.000 -0.289 0.000 1.065 322 I HN 0.330 nan 8.210 nan 0.000 0.424 323 L N -1.327 119.819 121.223 -0.127 0.000 2.046 323 L HA -0.185 4.161 4.340 0.009 0.000 0.208 323 L C 2.051 178.911 176.870 -0.017 0.000 1.077 323 L CA 1.403 56.213 54.840 -0.051 0.000 0.747 323 L CB -0.486 41.535 42.059 -0.065 0.000 0.896 323 L HN 0.287 nan 8.230 nan 0.000 0.432 324 L N -2.916 118.293 121.223 -0.025 0.000 2.692 324 L HA 0.257 4.602 4.340 0.009 0.000 0.175 324 L C 2.407 179.329 176.870 0.085 0.000 1.112 324 L CA 0.588 55.443 54.840 0.024 0.000 0.908 324 L CB -1.023 41.043 42.059 0.011 0.000 1.672 324 L HN 0.032 nan 8.230 nan 0.000 0.500 325 G N 0.565 109.426 108.800 0.102 0.000 2.514 325 G HA2 -0.285 3.680 3.960 0.009 0.000 0.217 325 G HA3 -0.285 3.680 3.960 0.009 0.000 0.217 325 G C 1.646 176.646 174.900 0.166 0.000 1.198 325 G CA 1.312 46.542 45.100 0.217 0.000 0.780 325 G HN 0.409 nan 8.290 nan 0.000 0.565 326 A N -0.263 122.468 122.820 -0.149 0.000 1.877 326 A HA 0.068 4.393 4.320 0.009 0.000 0.216 326 A C 2.618 180.102 177.584 -0.166 0.000 1.186 326 A CA 1.951 53.644 52.037 -0.574 0.000 0.620 326 A CB -0.922 17.383 19.000 -1.158 0.000 0.822 326 A HN 0.578 nan 8.150 nan 0.000 0.443 327 V N -0.274 119.628 119.914 -0.020 0.000 2.407 327 V HA -0.280 3.845 4.120 0.009 0.000 0.248 327 V C 2.314 178.537 176.094 0.215 0.000 1.055 327 V CA 2.734 65.118 62.300 0.140 0.000 1.049 327 V CB -0.767 31.183 31.823 0.211 0.000 0.662 327 V HN 0.836 nan 8.190 nan 0.000 0.455 328 H N -0.570 118.565 119.070 0.108 0.000 2.321 328 H HA -0.088 4.473 4.556 0.009 0.000 0.300 328 H C 2.176 177.621 175.328 0.196 0.000 1.087 328 H CA 1.308 57.457 56.048 0.168 0.000 1.319 328 H CB -0.295 29.543 29.762 0.127 0.000 1.379 328 H HN 0.507 nan 8.280 nan 0.000 0.501 329 G N 0.947 109.837 108.800 0.149 0.000 2.422 329 G HA2 -0.225 3.741 3.960 0.009 0.000 0.218 329 G HA3 -0.225 3.741 3.960 0.009 0.000 0.218 329 G C 1.773 176.758 174.900 0.141 0.000 1.146 329 G CA 0.911 46.081 45.100 0.116 0.000 0.769 329 G HN 0.399 nan 8.290 nan 0.000 0.547 330 I N 0.069 120.720 120.570 0.134 0.000 2.179 330 I HA -0.166 4.010 4.170 0.009 0.000 0.242 330 I C 2.770 178.946 176.117 0.098 0.000 1.088 330 I CA 0.615 61.980 61.300 0.109 0.000 1.357 330 I CB -0.275 37.790 38.000 0.109 0.000 1.051 330 I HN 0.040 nan 8.210 nan 0.000 0.409 331 V N 0.615 120.611 119.914 0.137 0.000 2.407 331 V HA -0.238 3.888 4.120 0.009 0.000 0.248 331 V C 2.491 178.637 176.094 0.087 0.000 1.055 331 V CA 1.760 64.123 62.300 0.106 0.000 1.049 331 V CB -0.501 31.425 31.823 0.172 0.000 0.662 331 V HN 0.400 nan 8.190 nan 0.000 0.455 332 E N -1.145 119.146 120.200 0.152 0.000 2.072 332 E HA -0.222 4.133 4.350 0.009 0.000 0.191 332 E C 2.291 178.943 176.600 0.087 0.000 0.985 332 E CA 1.571 58.042 56.400 0.118 0.000 0.801 332 E CB -0.690 29.090 29.700 0.133 0.000 0.750 332 E HN 0.669 nan 8.360 nan 0.000 0.452 333 C N 1.035 120.373 119.300 0.063 0.000 2.413 333 C HA -0.109 4.356 4.460 0.009 0.000 0.277 333 C C 2.781 177.734 174.990 -0.061 0.000 1.228 333 C CA 0.646 59.678 59.018 0.024 0.000 1.731 333 C CB -1.143 26.628 27.740 0.051 0.000 2.042 333 C HN 0.329 nan 8.230 nan 0.000 0.468 334 L N -0.458 120.689 121.223 -0.127 0.000 2.093 334 L HA -0.025 4.321 4.340 0.009 0.000 0.208 334 L C 2.456 178.973 176.870 -0.589 0.000 1.085 334 L CA 1.587 56.153 54.840 -0.457 0.000 0.755 334 L CB -0.873 40.910 42.059 -0.460 0.000 0.904 334 L HN 0.404 nan 8.230 nan 0.000 0.435 335 F N 0.974 120.708 119.950 -0.361 0.000 2.126 335 F HA -0.256 4.277 4.527 0.009 0.000 0.299 335 F C 2.824 178.528 175.800 -0.160 0.000 1.096 335 F CA 1.630 59.489 58.000 -0.235 0.000 1.255 335 F CB -0.177 38.712 39.000 -0.186 0.000 0.997 335 F HN -0.129 nan 8.300 nan 0.000 0.479 336 R N 0.225 120.729 120.500 0.006 0.000 2.073 336 R HA -0.183 4.162 4.340 0.009 0.000 0.234 336 R C 2.617 178.842 176.300 -0.124 0.000 1.134 336 R CA 1.639 57.716 56.100 -0.037 0.000 0.952 336 R CB -0.393 29.923 30.300 0.026 0.000 0.850 336 R HN 0.289 nan 8.270 nan 0.000 0.433 337 R N -0.591 119.820 120.500 -0.148 0.000 2.073 337 R HA -0.186 4.159 4.340 0.009 0.000 0.234 337 R C 1.977 178.270 176.300 -0.011 0.000 1.134 337 R CA 1.782 57.824 56.100 -0.096 0.000 0.952 337 R CB -0.379 29.858 30.300 -0.106 0.000 0.850 337 R HN 0.248 nan 8.270 nan 0.000 0.433 338 Y N 0.914 121.109 120.300 -0.174 0.000 2.145 338 Y HA -0.184 4.371 4.550 0.009 0.000 0.286 338 Y C 2.808 178.551 175.900 -0.261 0.000 1.145 338 Y CA 1.689 59.655 58.100 -0.223 0.000 1.148 338 Y CB -1.332 36.966 38.460 -0.269 0.000 0.981 338 Y HN 0.324 nan 8.280 nan 0.000 0.507 339 T N -2.263 112.162 114.554 -0.214 0.000 2.867 339 T HA -0.144 4.211 4.350 0.009 0.000 0.268 339 T C 1.607 176.224 174.700 -0.137 0.000 1.057 339 T CA 1.424 63.370 62.100 -0.256 0.000 1.136 339 T CB -0.363 68.238 68.868 -0.445 0.000 0.874 339 T HN 0.382 nan 8.240 nan 0.000 0.466 340 E N 1.297 121.435 120.200 -0.104 0.000 2.153 340 E HA -0.044 4.312 4.350 0.009 0.000 0.194 340 E C 2.080 178.651 176.600 -0.048 0.000 0.988 340 E CA 1.220 57.582 56.400 -0.063 0.000 0.811 340 E CB -0.103 29.568 29.700 -0.049 0.000 0.746 340 E HN 0.524 nan 8.360 nan 0.000 0.466 341 S N -0.888 114.787 115.700 -0.042 0.000 2.603 341 S HA 0.109 4.585 4.470 0.009 0.000 0.220 341 S C 1.277 175.847 174.600 -0.050 0.000 0.967 341 S CA 0.526 58.703 58.200 -0.038 0.000 0.920 341 S CB 0.727 63.911 63.200 -0.027 0.000 0.773 341 S HN 0.513 nan 8.310 nan 0.000 0.529 342 G N 1.209 109.973 108.800 -0.061 0.000 2.195 342 G HA2 -0.248 3.717 3.960 0.009 0.000 0.224 342 G HA3 -0.248 3.717 3.960 0.009 0.000 0.224 342 G C 0.088 174.942 174.900 -0.077 0.000 0.990 342 G CA -0.064 44.999 45.100 -0.062 0.000 0.639 342 G HN 0.451 nan 8.290 nan 0.000 0.514 343 M N 2.982 122.523 119.600 -0.100 0.000 2.239 343 M HA 0.466 4.952 4.480 0.009 0.000 0.348 343 M C 1.410 177.636 176.300 -0.123 0.000 1.239 343 M CA 0.417 55.644 55.300 -0.121 0.000 1.114 343 M CB 0.564 33.067 32.600 -0.161 0.000 1.641 343 M HN 0.691 nan 8.290 nan 0.000 0.453 344 S N 3.142 118.786 115.700 -0.094 0.000 2.576 344 S HA 0.039 4.514 4.470 0.009 0.000 0.272 344 S C 0.664 175.212 174.600 -0.087 0.000 1.352 344 S CA -0.271 57.885 58.200 -0.073 0.000 1.021 344 S CB 0.723 63.898 63.200 -0.042 0.000 0.887 344 S HN 0.857 nan 8.310 nan 0.000 0.542 345 E N 0.647 120.818 120.200 -0.049 0.000 2.110 345 E HA -0.198 4.158 4.350 0.009 0.000 0.193 345 E C 1.499 178.177 176.600 0.130 0.000 0.988 345 E CA 1.533 57.947 56.400 0.024 0.000 0.804 345 E CB -0.223 29.555 29.700 0.129 0.000 0.745 345 E HN 0.905 nan 8.360 nan 0.000 0.458 346 D N 0.220 120.660 120.400 0.068 0.000 2.104 346 D HA -0.178 4.468 4.640 0.009 0.000 0.194 346 D C 1.799 178.156 176.300 0.095 0.000 0.994 346 D CA 0.768 54.812 54.000 0.073 0.000 0.830 346 D CB 0.059 40.873 40.800 0.024 0.000 0.959 346 D HN 0.008 nan 8.370 nan 0.000 0.452 347 L N 0.192 121.433 121.223 0.029 0.000 2.156 347 L HA 0.205 4.551 4.340 0.009 0.000 0.208 347 L C 2.210 179.066 176.870 -0.023 0.000 1.095 347 L CA 1.463 56.296 54.840 -0.012 0.000 0.770 347 L CB -1.061 40.958 42.059 -0.066 0.000 0.914 347 L HN 0.146 nan 8.230 nan 0.000 0.439 348 A N -1.921 120.890 122.820 -0.014 0.000 1.969 348 A HA -0.265 4.060 4.320 0.009 0.000 0.218 348 A C 2.253 179.970 177.584 0.222 0.000 1.169 348 A CA 1.490 53.527 52.037 0.001 0.000 0.635 348 A CB -0.844 17.939 19.000 -0.362 0.000 0.810 348 A HN 0.503 nan 8.150 nan 0.000 0.445 349 Y N 0.570 121.002 120.300 0.220 0.000 2.220 349 Y HA -0.099 4.456 4.550 0.009 0.000 0.291 349 Y C 2.241 178.187 175.900 0.077 0.000 1.129 349 Y CA 2.065 60.269 58.100 0.173 0.000 1.161 349 Y CB -0.129 38.376 38.460 0.076 0.000 0.997 349 Y HN 0.235 nan 8.280 nan 0.000 0.522 350 K N -0.086 120.442 120.400 0.214 0.000 2.057 350 K HA -0.171 4.155 4.320 0.009 0.000 0.207 350 K C 1.529 178.152 176.600 0.039 0.000 1.049 350 K CA 1.439 57.799 56.287 0.121 0.000 0.931 350 K CB -0.211 32.353 32.500 0.108 0.000 0.714 350 K HN 0.277 nan 8.250 nan 0.000 0.440 351 N N 0.211 118.908 118.700 -0.005 0.000 2.550 351 N HA -0.070 4.675 4.740 0.009 0.000 0.186 351 N C 1.342 176.912 175.510 0.101 0.000 1.110 351 N CA 1.330 54.346 53.050 -0.057 0.000 0.912 351 N CB 0.244 38.433 38.487 -0.497 0.000 0.968 351 N HN 0.427 nan 8.380 nan 0.000 0.448 352 T N -3.728 110.857 114.554 0.052 0.000 3.478 352 T HA 0.134 4.489 4.350 0.009 0.000 0.223 352 T C 1.898 176.543 174.700 -0.091 0.000 0.958 352 T CA 0.175 62.289 62.100 0.023 0.000 1.324 352 T CB -0.495 68.365 68.868 -0.013 0.000 1.262 352 T HN -0.201 nan 8.240 nan 0.000 0.379 353 V N 2.612 122.350 119.914 -0.292 0.000 2.261 353 V HA -0.100 4.026 4.120 0.009 0.000 0.246 353 V C 3.018 179.037 176.094 -0.125 0.000 1.047 353 V CA 2.013 64.132 62.300 -0.300 0.000 1.015 353 V CB -0.763 30.629 31.823 -0.720 0.000 0.642 353 V HN 0.474 nan 8.190 nan 0.000 0.446 354 E N -0.454 119.682 120.200 -0.106 0.000 2.077 354 E HA -0.248 4.107 4.350 0.009 0.000 0.193 354 E C 2.325 178.993 176.600 0.113 0.000 0.989 354 E CA 1.696 58.151 56.400 0.091 0.000 0.800 354 E CB -0.927 28.848 29.700 0.126 0.000 0.746 354 E HN 0.678 nan 8.360 nan 0.000 0.452 355 C N 0.942 120.279 119.300 0.062 0.000 2.413 355 C HA -0.138 4.327 4.460 0.009 0.000 0.277 355 C C 2.781 177.780 174.990 0.016 0.000 1.228 355 C CA 0.624 59.685 59.018 0.072 0.000 1.731 355 C CB -1.138 26.668 27.740 0.109 0.000 2.042 355 C HN 0.338 nan 8.230 nan 0.000 0.468 356 I N 1.243 121.776 120.570 -0.061 0.000 2.202 356 I HA -0.159 4.016 4.170 0.009 0.000 0.242 356 I C 2.725 178.754 176.117 -0.147 0.000 1.091 356 I CA 2.234 63.396 61.300 -0.230 0.000 1.368 356 I CB -0.583 37.179 38.000 -0.397 0.000 1.058 356 I HN 0.582 nan 8.210 nan 0.000 0.410 357 T N -2.002 112.540 114.554 -0.020 0.000 3.085 357 T HA 0.109 4.464 4.350 0.009 0.000 0.263 357 T C 1.295 176.024 174.700 0.048 0.000 1.127 357 T CA 0.658 62.797 62.100 0.064 0.000 1.103 357 T CB -0.259 68.718 68.868 0.182 0.000 0.921 357 T HN 0.402 nan 8.240 nan 0.000 0.510 358 G N 0.678 109.507 108.800 0.048 0.000 2.601 358 G HA2 0.251 4.216 3.960 0.009 0.000 0.214 358 G HA3 0.251 4.216 3.960 0.009 0.000 0.214 358 G C 1.197 176.083 174.900 -0.022 0.000 2.067 358 G CA 0.290 45.356 45.100 -0.057 0.000 0.774 358 G HN 0.188 nan 8.290 nan 0.000 0.729 359 V N 1.089 121.016 119.914 0.021 0.000 2.332 359 V HA -0.150 3.975 4.120 0.009 0.000 0.248 359 V C 2.798 178.923 176.094 0.051 0.000 1.055 359 V CA 2.025 64.347 62.300 0.037 0.000 1.038 359 V CB -0.514 31.343 31.823 0.056 0.000 0.651 359 V HN 0.452 nan 8.190 nan 0.000 0.450 360 I N -0.384 120.217 120.570 0.051 0.000 2.179 360 I HA -0.221 3.955 4.170 0.009 0.000 0.242 360 I C 2.626 178.796 176.117 0.089 0.000 1.088 360 I CA 1.967 63.312 61.300 0.076 0.000 1.357 360 I CB -0.517 37.496 38.000 0.021 0.000 1.051 360 I HN 0.300 nan 8.210 nan 0.000 0.409 361 S N 0.330 116.059 115.700 0.048 0.000 2.368 361 S HA -0.237 4.238 4.470 0.009 0.000 0.225 361 S C 1.979 176.622 174.600 0.071 0.000 1.030 361 S CA 1.463 59.708 58.200 0.075 0.000 0.999 361 S CB -0.239 62.990 63.200 0.048 0.000 0.844 361 S HN 0.334 nan 8.310 nan 0.000 0.459 362 K N 0.783 121.207 120.400 0.040 0.000 2.057 362 K HA -0.118 4.208 4.320 0.009 0.000 0.207 362 K C 2.036 178.669 176.600 0.054 0.000 1.049 362 K CA 1.723 58.030 56.287 0.034 0.000 0.931 362 K CB -0.345 32.162 32.500 0.011 0.000 0.714 362 K HN 0.281 nan 8.250 nan 0.000 0.440 363 T N 1.369 115.964 114.554 0.068 0.000 2.708 363 T HA -0.102 4.254 4.350 0.009 0.000 0.266 363 T C 1.840 176.598 174.700 0.097 0.000 1.037 363 T CA 1.610 63.756 62.100 0.077 0.000 1.146 363 T CB -0.178 68.743 68.868 0.089 0.000 0.865 363 T HN 0.191 nan 8.240 nan 0.000 0.435 364 I N 1.124 121.771 120.570 0.129 0.000 2.315 364 I HA -0.157 4.018 4.170 0.009 0.000 0.248 364 I C 2.800 178.989 176.117 0.120 0.000 1.117 364 I CA 0.838 62.228 61.300 0.150 0.000 1.404 364 I CB -0.443 37.679 38.000 0.204 0.000 1.071 364 I HN 0.242 nan 8.210 nan 0.000 0.419 365 S N 0.504 116.266 115.700 0.103 0.000 2.359 365 S HA -0.209 4.267 4.470 0.009 0.000 0.224 365 S C 1.959 176.603 174.600 0.073 0.000 1.035 365 S CA 2.483 60.734 58.200 0.086 0.000 1.018 365 S CB -0.301 62.942 63.200 0.071 0.000 0.876 365 S HN 0.624 nan 8.310 nan 0.000 0.448 366 T N -2.571 112.020 114.554 0.062 0.000 2.959 366 T HA 0.394 4.750 4.350 0.009 0.000 0.254 366 T C 1.399 176.125 174.700 0.043 0.000 1.003 366 T CA -0.314 61.815 62.100 0.048 0.000 0.950 366 T CB 0.115 69.005 68.868 0.037 0.000 1.090 366 T HN 0.319 nan 8.240 nan 0.000 0.503 367 K N 0.776 121.206 120.400 0.050 0.000 2.399 367 K HA 0.535 4.860 4.320 0.009 0.000 0.196 367 K C 0.933 177.562 176.600 0.048 0.000 1.117 367 K CA 0.286 56.597 56.287 0.040 0.000 0.965 367 K CB 1.009 33.529 32.500 0.033 0.000 0.983 367 K HN 0.466 nan 8.250 nan 0.000 0.531 368 G N 1.027 109.875 108.800 0.080 0.000 2.612 368 G HA2 -0.231 3.735 3.960 0.009 0.000 0.686 368 G HA3 -0.231 3.735 3.960 0.009 0.000 0.686 368 G C 0.276 175.255 174.900 0.132 0.000 1.274 368 G CA -0.443 44.722 45.100 0.108 0.000 0.849 368 G HN -0.021 nan 8.290 nan 0.000 0.595 369 M N 0.090 119.810 119.600 0.199 0.000 2.175 369 M HA 0.089 4.574 4.480 0.009 0.000 0.264 369 M C 2.688 179.071 176.300 0.139 0.000 1.063 369 M CA 1.342 56.811 55.300 0.281 0.000 1.119 369 M CB -0.257 32.655 32.600 0.521 0.000 1.377 369 M HN 0.491 nan 8.290 nan 0.000 0.415 370 L N -0.297 120.809 121.223 -0.194 0.000 2.056 370 L HA -0.157 4.189 4.340 0.009 0.000 0.207 370 L C 2.832 179.657 176.870 -0.076 0.000 1.078 370 L CA 1.203 55.848 54.840 -0.325 0.000 0.749 370 L CB -0.834 40.908 42.059 -0.530 0.000 0.901 370 L HN 0.297 nan 8.230 nan 0.000 0.433 371 A N 0.025 122.819 122.820 -0.044 0.000 1.940 371 A HA -0.256 4.070 4.320 0.009 0.000 0.219 371 A C 2.193 179.791 177.584 0.024 0.000 1.176 371 A CA 1.779 53.811 52.037 -0.009 0.000 0.631 371 A CB -0.679 18.323 19.000 0.004 0.000 0.814 371 A HN 0.353 nan 8.150 nan 0.000 0.446 372 L N -1.666 119.604 121.223 0.078 0.000 2.017 372 L HA -0.156 4.189 4.340 0.009 0.000 0.208 372 L C 2.320 179.225 176.870 0.059 0.000 1.073 372 L CA 2.506 57.409 54.840 0.106 0.000 0.745 372 L CB -0.893 41.288 42.059 0.202 0.000 0.894 372 L HN 0.515 nan 8.230 nan 0.000 0.432 373 Y N 0.615 120.846 120.300 -0.115 0.000 2.128 373 Y HA -0.271 4.284 4.550 0.009 0.000 0.284 373 Y C 2.370 178.141 175.900 -0.216 0.000 1.154 373 Y CA 2.164 60.068 58.100 -0.326 0.000 1.149 373 Y CB -0.430 37.791 38.460 -0.398 0.000 0.976 373 Y HN 0.357 nan 8.280 nan 0.000 0.505 374 N N -0.058 118.575 118.700 -0.111 0.000 2.364 374 N HA -0.150 4.596 4.740 0.009 0.000 0.183 374 N C 1.911 177.323 175.510 -0.163 0.000 1.022 374 N CA 1.359 54.313 53.050 -0.161 0.000 0.883 374 N CB -0.566 37.884 38.487 -0.062 0.000 0.965 374 N HN 0.543 nan 8.380 nan 0.000 0.438 375 S N -0.166 115.463 115.700 -0.119 0.000 2.561 375 S HA 0.071 4.546 4.470 0.009 0.000 0.225 375 S C 0.836 175.372 174.600 -0.108 0.000 0.977 375 S CA -0.128 58.023 58.200 -0.082 0.000 0.926 375 S CB -0.248 62.934 63.200 -0.030 0.000 0.769 375 S HN 0.119 nan 8.310 nan 0.000 0.533 376 L N 2.729 123.836 121.223 -0.192 0.000 2.399 376 L HA 0.409 4.755 4.340 0.009 0.000 0.266 376 L C 0.970 177.729 176.870 -0.186 0.000 1.114 376 L CA -0.715 54.013 54.840 -0.186 0.000 0.804 376 L CB 1.056 42.955 42.059 -0.266 0.000 1.146 376 L HN 0.272 nan 8.230 nan 0.000 0.451 377 S N 0.300 115.926 115.700 -0.124 0.000 2.617 377 S HA 0.103 4.578 4.470 0.009 0.000 0.259 377 S C 0.822 175.348 174.600 -0.124 0.000 1.301 377 S CA -0.658 57.482 58.200 -0.101 0.000 0.984 377 S CB 0.882 64.044 63.200 -0.064 0.000 0.954 377 S HN 0.593 nan 8.310 nan 0.000 0.572 378 E N 0.451 120.595 120.200 -0.093 0.000 2.150 378 E HA -0.122 4.234 4.350 0.009 0.000 0.193 378 E C 1.753 178.320 176.600 -0.055 0.000 0.985 378 E CA 1.145 57.494 56.400 -0.084 0.000 0.814 378 E CB -0.356 29.311 29.700 -0.055 0.000 0.752 378 E HN 0.817 nan 8.360 nan 0.000 0.466 379 E N 0.588 120.763 120.200 -0.042 0.000 2.152 379 E HA -0.053 4.303 4.350 0.009 0.000 0.192 379 E C 2.044 178.632 176.600 -0.020 0.000 0.983 379 E CA 1.169 57.557 56.400 -0.021 0.000 0.818 379 E CB -0.575 29.114 29.700 -0.019 0.000 0.758 379 E HN 0.242 nan 8.360 nan 0.000 0.467 380 G N 0.744 109.516 108.800 -0.046 0.000 2.418 380 G HA2 -0.279 3.686 3.960 0.009 0.000 0.217 380 G HA3 -0.279 3.686 3.960 0.009 0.000 0.217 380 G C 1.486 176.381 174.900 -0.009 0.000 1.158 380 G CA 0.884 45.961 45.100 -0.039 0.000 0.771 380 G HN 0.247 nan 8.290 nan 0.000 0.545 381 K N 0.389 120.727 120.400 -0.105 0.000 2.097 381 K HA -0.041 4.285 4.320 0.009 0.000 0.206 381 K C 2.530 179.205 176.600 0.126 0.000 1.049 381 K CA 1.140 57.347 56.287 -0.132 0.000 0.933 381 K CB -0.105 32.185 32.500 -0.349 0.000 0.717 381 K HN 0.220 nan 8.250 nan 0.000 0.442 382 K N 0.710 121.161 120.400 0.085 0.000 2.057 382 K HA -0.125 4.200 4.320 0.009 0.000 0.206 382 K C 1.656 178.350 176.600 0.157 0.000 1.050 382 K CA 1.441 57.799 56.287 0.119 0.000 0.935 382 K CB -0.001 32.543 32.500 0.073 0.000 0.715 382 K HN 0.095 nan 8.250 nan 0.000 0.439 383 D N 0.412 120.899 120.400 0.146 0.000 2.117 383 D HA -0.151 4.495 4.640 0.009 0.000 0.198 383 D C 1.637 178.055 176.300 0.197 0.000 0.982 383 D CA 0.832 54.943 54.000 0.185 0.000 0.828 383 D CB -0.222 40.649 40.800 0.119 0.000 0.967 383 D HN 0.057 nan 8.370 nan 0.000 0.464 384 F N 1.824 121.805 119.950 0.051 0.000 2.095 384 F HA -0.192 4.341 4.527 0.009 0.000 0.298 384 F C 2.323 178.152 175.800 0.047 0.000 1.104 384 F CA 1.540 59.570 58.000 0.050 0.000 1.232 384 F CB -0.233 38.854 39.000 0.145 0.000 0.987 384 F HN -0.087 nan 8.300 nan 0.000 0.475 385 Q N 0.005 120.067 119.800 0.436 0.000 2.084 385 Q HA -0.191 4.155 4.340 0.009 0.000 0.202 385 Q C 2.490 178.571 176.000 0.136 0.000 0.978 385 Q CA 1.519 57.489 55.803 0.279 0.000 0.844 385 Q CB -0.562 28.317 28.738 0.235 0.000 0.898 385 Q HN 0.552 nan 8.270 nan 0.000 0.426 386 A N 1.142 124.033 122.820 0.119 0.000 1.877 386 A HA -0.131 4.194 4.320 0.009 0.000 0.216 386 A C 2.302 179.880 177.584 -0.010 0.000 1.186 386 A CA 1.662 53.765 52.037 0.110 0.000 0.620 386 A CB -0.765 18.356 19.000 0.202 0.000 0.822 386 A HN 0.403 nan 8.150 nan 0.000 0.443 387 A N -1.652 121.002 122.820 -0.278 0.000 1.873 387 A HA -0.087 4.239 4.320 0.009 0.000 0.215 387 A C 2.175 179.535 177.584 -0.374 0.000 1.186 387 A CA 1.670 53.291 52.037 -0.694 0.000 0.616 387 A CB -0.828 17.353 19.000 -1.366 0.000 0.823 387 A HN 0.679 nan 8.150 nan 0.000 0.442 388 Y N 0.559 120.588 120.300 -0.452 0.000 2.145 388 Y HA -0.157 4.399 4.550 0.009 0.000 0.286 388 Y C 2.966 178.765 175.900 -0.170 0.000 1.145 388 Y CA 1.682 59.557 58.100 -0.375 0.000 1.148 388 Y CB -0.549 37.630 38.460 -0.468 0.000 0.981 388 Y HN 0.313 nan 8.280 nan 0.000 0.507 389 S N -0.364 115.433 115.700 0.162 0.000 2.383 389 S HA -0.203 4.273 4.470 0.009 0.000 0.229 389 S C 2.129 176.789 174.600 0.101 0.000 1.030 389 S CA 1.298 59.586 58.200 0.146 0.000 1.002 389 S CB -0.692 62.588 63.200 0.133 0.000 0.829 389 S HN 0.597 nan 8.310 nan 0.000 0.467 390 A N -0.150 122.703 122.820 0.056 0.000 2.021 390 A HA 0.181 4.507 4.320 0.009 0.000 0.216 390 A C 2.236 179.846 177.584 0.043 0.000 1.163 390 A CA 1.337 53.418 52.037 0.073 0.000 0.676 390 A CB -0.400 18.653 19.000 0.088 0.000 0.818 390 A HN 0.528 nan 8.150 nan 0.000 0.453 391 S N -1.939 113.731 115.700 -0.051 0.000 2.470 391 S HA 0.034 4.510 4.470 0.009 0.000 0.222 391 S C 1.602 176.123 174.600 -0.131 0.000 1.024 391 S CA 0.354 58.501 58.200 -0.088 0.000 0.931 391 S CB -0.476 62.620 63.200 -0.173 0.000 0.791 391 S HN 0.629 nan 8.310 nan 0.000 0.513 392 Y N 1.798 121.881 120.300 -0.363 0.000 2.053 392 Y HA -0.321 4.234 4.550 0.009 0.000 0.277 392 Y C 1.964 177.648 175.900 -0.361 0.000 1.159 392 Y CA 1.830 59.629 58.100 -0.503 0.000 1.125 392 Y CB -0.491 37.546 38.460 -0.706 0.000 0.969 392 Y HN 0.215 nan 8.280 nan 0.000 0.492 393 Y N -0.875 119.476 120.300 0.085 0.000 2.200 393 Y HA -0.068 4.488 4.550 0.009 0.000 0.290 393 Y C -0.446 175.461 175.900 0.011 0.000 1.137 393 Y CA 1.162 59.287 58.100 0.043 0.000 1.163 393 Y CB -2.068 36.469 38.460 0.129 0.000 0.988 393 Y HN 0.194 nan 8.280 nan 0.000 0.518 394 P HA -0.122 nan 4.420 nan 0.000 0.217 394 P C 1.733 179.101 177.300 0.113 0.000 1.150 394 P CA 2.200 65.376 63.100 0.126 0.000 0.832 394 P CB 0.077 31.843 31.700 0.111 0.000 0.787 395 S N -0.932 114.802 115.700 0.056 0.000 2.356 395 S HA -0.177 4.299 4.470 0.009 0.000 0.223 395 S C 1.902 176.563 174.600 0.102 0.000 1.032 395 S CA 1.328 59.591 58.200 0.105 0.000 1.005 395 S CB -0.952 62.195 63.200 -0.087 0.000 0.867 395 S HN 0.169 nan 8.310 nan 0.000 0.449 396 M N 1.512 121.069 119.600 -0.072 0.000 2.149 396 M HA -0.174 4.311 4.480 0.009 0.000 0.261 396 M C 1.864 178.257 176.300 0.154 0.000 1.064 396 M CA 1.688 56.966 55.300 -0.037 0.000 1.102 396 M CB -0.249 32.255 32.600 -0.161 0.000 1.369 396 M HN 0.146 nan 8.290 nan 0.000 0.408 397 D N 0.702 121.206 120.400 0.174 0.000 2.106 397 D HA -0.201 4.445 4.640 0.009 0.000 0.191 397 D C 1.808 178.215 176.300 0.178 0.000 0.997 397 D CA 1.676 55.794 54.000 0.197 0.000 0.834 397 D CB -0.136 40.750 40.800 0.143 0.000 0.956 397 D HN 0.360 nan 8.370 nan 0.000 0.448 398 I N 0.689 121.334 120.570 0.126 0.000 2.252 398 I HA -0.186 3.990 4.170 0.009 0.000 0.245 398 I C 2.699 178.910 176.117 0.156 0.000 1.102 398 I CA 0.504 61.827 61.300 0.038 0.000 1.385 398 I CB -1.172 36.583 38.000 -0.409 0.000 1.064 398 I HN 0.126 nan 8.210 nan 0.000 0.414 399 L N -0.519 120.889 121.223 0.309 0.000 2.046 399 L HA -0.278 4.067 4.340 0.009 0.000 0.208 399 L C 2.721 179.859 176.870 0.447 0.000 1.077 399 L CA 1.428 56.531 54.840 0.437 0.000 0.747 399 L CB -0.903 41.400 42.059 0.407 0.000 0.896 399 L HN 0.162 nan 8.230 nan 0.000 0.432 400 Y N 1.124 121.519 120.300 0.158 0.000 2.128 400 Y HA -0.306 4.249 4.550 0.009 0.000 0.284 400 Y C 2.593 178.557 175.900 0.108 0.000 1.154 400 Y CA 1.916 60.066 58.100 0.083 0.000 1.149 400 Y CB -0.536 37.955 38.460 0.052 0.000 0.976 400 Y HN 0.335 nan 8.280 nan 0.000 0.505 401 E N -0.893 119.416 120.200 0.182 0.000 2.038 401 E HA -0.269 4.086 4.350 0.009 0.000 0.195 401 E C 2.557 179.224 176.600 0.111 0.000 1.000 401 E CA 1.769 58.232 56.400 0.105 0.000 0.803 401 E CB -0.627 29.171 29.700 0.164 0.000 0.750 401 E HN 0.499 nan 8.360 nan 0.000 0.448 402 C N 0.142 119.423 119.300 -0.032 0.000 2.413 402 C HA -0.197 4.269 4.460 0.009 0.000 0.276 402 C C 2.609 177.576 174.990 -0.038 0.000 1.236 402 C CA 1.309 60.073 59.018 -0.423 0.000 1.735 402 C CB -1.456 25.798 27.740 -0.810 0.000 2.031 402 C HN 0.700 nan 8.230 nan 0.000 0.474 403 Y N 1.708 122.044 120.300 0.059 0.000 2.114 403 Y HA -0.189 4.367 4.550 0.009 0.000 0.282 403 Y C 2.436 178.309 175.900 -0.045 0.000 1.165 403 Y CA 2.493 60.523 58.100 -0.116 0.000 1.148 403 Y CB -0.565 37.624 38.460 -0.451 0.000 0.972 403 Y HN 0.478 nan 8.280 nan 0.000 0.504 404 E N -0.553 119.782 120.200 0.224 0.000 2.153 404 E HA -0.208 4.147 4.350 0.009 0.000 0.194 404 E C 1.623 178.252 176.600 0.049 0.000 0.988 404 E CA 1.190 57.681 56.400 0.150 0.000 0.811 404 E CB -0.156 29.613 29.700 0.115 0.000 0.746 404 E HN 0.556 nan 8.360 nan 0.000 0.466 405 D N 0.161 120.590 120.400 0.048 0.000 2.219 405 D HA -0.088 4.557 4.640 0.009 0.000 0.205 405 D C 1.982 178.292 176.300 0.016 0.000 0.970 405 D CA 0.514 54.551 54.000 0.062 0.000 0.851 405 D CB 0.083 40.978 40.800 0.159 0.000 0.943 405 D HN 0.013 nan 8.370 nan 0.000 0.488 406 V N 1.061 120.946 119.914 -0.048 0.000 2.323 406 V HA -0.134 3.992 4.120 0.009 0.000 0.244 406 V C 2.467 178.536 176.094 -0.041 0.000 1.041 406 V CA 1.647 63.909 62.300 -0.064 0.000 1.025 406 V CB -0.645 31.104 31.823 -0.124 0.000 0.656 406 V HN 0.163 nan 8.190 nan 0.000 0.451 407 A N 0.665 123.408 122.820 -0.127 0.000 1.969 407 A HA -0.170 4.155 4.320 0.009 0.000 0.218 407 A C 2.486 180.089 177.584 0.031 0.000 1.169 407 A CA 2.009 54.020 52.037 -0.042 0.000 0.635 407 A CB -0.610 18.354 19.000 -0.060 0.000 0.810 407 A HN 0.669 nan 8.150 nan 0.000 0.445 408 S N -2.164 113.545 115.700 0.015 0.000 2.461 408 S HA 0.324 4.799 4.470 0.009 0.000 0.228 408 S C 1.568 176.163 174.600 -0.008 0.000 1.005 408 S CA 1.332 59.540 58.200 0.013 0.000 0.942 408 S CB -0.162 63.047 63.200 0.015 0.000 0.776 408 S HN 1.857 nan 8.310 nan 0.000 0.514 409 G N 0.184 108.967 108.800 -0.028 0.000 2.238 409 G HA2 -0.281 3.685 3.960 0.009 0.000 0.217 409 G HA3 -0.281 3.685 3.960 0.009 0.000 0.217 409 G C 1.089 175.953 174.900 -0.059 0.000 0.996 409 G CA 0.421 45.474 45.100 -0.078 0.000 0.632 409 G HN 0.512 nan 8.290 nan 0.000 0.503 410 S N 0.433 116.123 115.700 -0.016 0.000 2.359 410 S HA -0.099 4.377 4.470 0.009 0.000 0.224 410 S C 1.903 176.519 174.600 0.026 0.000 1.035 410 S CA 2.062 60.268 58.200 0.010 0.000 1.018 410 S CB -0.179 63.043 63.200 0.038 0.000 0.876 410 S HN 0.578 nan 8.310 nan 0.000 0.448 411 E N 1.118 121.343 120.200 0.042 0.000 2.106 411 E HA -0.004 4.352 4.350 0.009 0.000 0.192 411 E C 1.823 178.445 176.600 0.037 0.000 0.984 411 E CA 0.842 57.294 56.400 0.086 0.000 0.806 411 E CB -0.315 29.458 29.700 0.121 0.000 0.750 411 E HN 0.521 nan 8.360 nan 0.000 0.458 412 I N 0.070 120.578 120.570 -0.103 0.000 2.179 412 I HA -0.268 3.907 4.170 0.009 0.000 0.242 412 I C 2.465 178.528 176.117 -0.090 0.000 1.088 412 I CA 1.079 62.202 61.300 -0.295 0.000 1.357 412 I CB -0.208 37.387 38.000 -0.674 0.000 1.051 412 I HN 0.070 nan 8.210 nan 0.000 0.409 413 R N 1.159 121.631 120.500 -0.047 0.000 2.081 413 R HA -0.122 4.223 4.340 0.009 0.000 0.235 413 R C 2.314 178.639 176.300 0.041 0.000 1.131 413 R CA 1.941 58.053 56.100 0.020 0.000 0.960 413 R CB -0.816 29.489 30.300 0.008 0.000 0.856 413 R HN 0.178 nan 8.270 nan 0.000 0.436 414 S N -0.524 115.203 115.700 0.044 0.000 2.370 414 S HA -0.121 4.355 4.470 0.009 0.000 0.226 414 S C 1.898 176.532 174.600 0.058 0.000 1.033 414 S CA 1.439 59.667 58.200 0.046 0.000 1.011 414 S CB -0.287 62.953 63.200 0.067 0.000 0.852 414 S HN 0.169 nan 8.310 nan 0.000 0.457 415 V N 1.179 121.168 119.914 0.124 0.000 2.427 415 V HA -0.103 4.022 4.120 0.009 0.000 0.248 415 V C 2.263 178.408 176.094 0.084 0.000 1.051 415 V CA 1.231 63.621 62.300 0.149 0.000 1.048 415 V CB -0.635 31.384 31.823 0.327 0.000 0.666 415 V HN 0.334 nan 8.190 nan 0.000 0.456 416 V N -0.047 119.943 119.914 0.127 0.000 2.295 416 V HA -0.238 3.887 4.120 0.009 0.000 0.246 416 V C 2.287 178.363 176.094 -0.030 0.000 1.049 416 V CA 1.917 64.241 62.300 0.041 0.000 1.024 416 V CB -0.514 31.326 31.823 0.028 0.000 0.648 416 V HN 0.440 nan 8.190 nan 0.000 0.447 417 L N 0.085 121.295 121.223 -0.021 0.000 2.093 417 L HA -0.118 4.227 4.340 0.009 0.000 0.208 417 L C 2.756 179.549 176.870 -0.128 0.000 1.085 417 L CA 1.447 56.256 54.840 -0.051 0.000 0.755 417 L CB -0.913 41.130 42.059 -0.027 0.000 0.904 417 L HN 0.365 nan 8.230 nan 0.000 0.435 418 A N 0.698 123.422 122.820 -0.160 0.000 1.940 418 A HA -0.138 4.188 4.320 0.009 0.000 0.219 418 A C 2.422 179.562 177.584 -0.740 0.000 1.176 418 A CA 1.736 53.591 52.037 -0.305 0.000 0.631 418 A CB -1.212 17.676 19.000 -0.187 0.000 0.814 418 A HN 0.442 nan 8.150 nan 0.000 0.446 419 G N -0.464 107.975 108.800 -0.602 0.000 2.442 419 G HA2 -0.242 3.723 3.960 0.009 0.000 0.219 419 G HA3 -0.242 3.723 3.960 0.009 0.000 0.219 419 G C 1.737 176.385 174.900 -0.420 0.000 1.141 419 G CA 0.928 45.605 45.100 -0.705 0.000 0.763 419 G HN 0.608 nan 8.290 nan 0.000 0.554 420 R N -0.177 120.205 120.500 -0.196 0.000 2.148 420 R HA 0.101 4.446 4.340 0.009 0.000 0.223 420 R C 2.465 178.782 176.300 0.029 0.000 1.088 420 R CA 0.514 56.619 56.100 0.008 0.000 0.985 420 R CB -0.137 30.168 30.300 0.007 0.000 0.880 420 R HN 0.243 nan 8.270 nan 0.000 0.451 421 R N -0.124 120.305 120.500 -0.119 0.000 2.323 421 R HA 0.007 4.352 4.340 0.009 0.000 0.198 421 R C 0.889 177.246 176.300 0.095 0.000 0.988 421 R CA 0.402 56.510 56.100 0.014 0.000 1.041 421 R CB 0.056 30.365 30.300 0.015 0.000 0.926 421 R HN 0.131 nan 8.270 nan 0.000 0.476 422 F N -0.380 119.505 119.950 -0.108 0.000 2.604 422 F HA 0.019 4.551 4.527 0.009 0.000 0.298 422 F C 0.368 175.694 175.800 -0.789 0.000 1.131 422 F CA 0.008 57.746 58.000 -0.437 0.000 1.457 422 F CB -0.359 38.271 39.000 -0.617 0.000 1.095 422 F HN -0.132 nan 8.300 nan 0.000 0.574 423 Y N -0.778 119.632 120.300 0.184 0.000 2.562 423 Y HA 0.398 4.953 4.550 0.009 0.000 0.343 423 Y C 0.420 176.356 175.900 0.060 0.000 1.025 423 Y CA -1.981 56.175 58.100 0.095 0.000 1.082 423 Y CB 0.592 39.098 38.460 0.077 0.000 1.264 423 Y HN -0.190 nan 8.280 nan 0.000 0.478 424 E N 2.676 122.972 120.200 0.161 0.000 2.384 424 E HA 0.261 4.616 4.350 0.009 0.000 0.266 424 E C -0.766 175.897 176.600 0.105 0.000 1.012 424 E CA -0.131 56.324 56.400 0.092 0.000 0.901 424 E CB 0.599 30.331 29.700 0.053 0.000 0.967 424 E HN 0.542 nan 8.360 nan 0.000 0.435 425 K N 0.714 121.166 120.400 0.087 0.000 2.597 425 K HA 0.231 4.556 4.320 0.009 0.000 0.282 425 K C -0.694 175.942 176.600 0.059 0.000 0.975 425 K CA -0.874 55.455 56.287 0.070 0.000 0.867 425 K CB 1.220 33.765 32.500 0.075 0.000 1.465 425 K HN 0.371 nan 8.250 nan 0.000 0.417 426 E N 0.019 120.245 120.200 0.043 0.000 2.722 426 E HA -0.284 4.071 4.350 0.009 0.000 0.265 426 E C 0.579 177.201 176.600 0.037 0.000 1.081 426 E CA 0.897 57.318 56.400 0.036 0.000 0.781 426 E CB -1.818 27.904 29.700 0.036 0.000 1.372 426 E HN 1.169 nan 8.360 nan 0.000 0.423 427 G N -0.626 108.196 108.800 0.037 0.000 2.148 427 G HA2 -0.330 3.636 3.960 0.009 0.000 0.254 427 G HA3 -0.330 3.636 3.960 0.009 0.000 0.254 427 G C 0.197 175.123 174.900 0.044 0.000 0.981 427 G CA 0.727 45.847 45.100 0.033 0.000 0.670 427 G HN 0.274 nan 8.290 nan 0.000 0.528 428 L N 0.141 121.402 121.223 0.063 0.000 2.334 428 L HA 0.597 4.943 4.340 0.009 0.000 0.270 428 L C -1.791 175.123 176.870 0.074 0.000 1.018 428 L CA -2.600 52.299 54.840 0.098 0.000 0.811 428 L CB 1.543 43.690 42.059 0.147 0.000 1.271 428 L HN -0.135 nan 8.230 nan 0.000 0.443 429 P HA 0.161 nan 4.420 nan 0.000 0.273 429 P C -1.168 175.961 177.300 -0.285 0.000 1.250 429 P CA -0.412 62.569 63.100 -0.198 0.000 0.793 429 P CB 0.554 31.988 31.700 -0.443 0.000 1.011 430 A N 0.888 123.485 122.820 -0.372 0.000 2.310 430 A HA 0.555 4.881 4.320 0.009 0.000 0.299 430 A C -0.902 176.363 177.584 -0.532 0.000 1.147 430 A CA -0.200 51.685 52.037 -0.252 0.000 0.818 430 A CB -0.390 18.512 19.000 -0.163 0.000 1.096 430 A HN 0.418 nan 8.150 nan 0.000 0.495 431 F N 3.569 123.535 119.950 0.027 0.000 2.550 431 F HA 0.294 4.827 4.527 0.009 0.000 0.348 431 F C -1.942 173.918 175.800 0.101 0.000 1.219 431 F CA -1.785 56.244 58.000 0.048 0.000 1.203 431 F CB 1.227 40.260 39.000 0.055 0.000 1.436 431 F HN 0.390 nan 8.300 nan 0.000 0.541 432 P HA 0.120 nan 4.420 nan 0.000 0.272 432 P C 0.009 177.245 177.300 -0.107 0.000 1.240 432 P CA -0.350 62.630 63.100 -0.201 0.000 0.791 432 P CB 1.041 32.565 31.700 -0.293 0.000 0.978 433 M N 0.465 119.915 119.600 -0.250 0.000 2.249 433 M HA 0.213 4.698 4.480 0.009 0.000 0.340 433 M C 1.207 177.465 176.300 -0.070 0.000 1.166 433 M CA 0.641 55.890 55.300 -0.086 0.000 1.115 433 M CB 0.190 32.724 32.600 -0.110 0.000 1.606 433 M HN 0.493 nan 8.290 nan 0.000 0.448 434 G N 2.346 111.136 108.800 -0.016 0.000 2.671 434 G HA2 0.476 4.441 3.960 0.009 0.000 0.275 434 G HA3 0.476 4.441 3.960 0.009 0.000 0.275 434 G C -0.950 173.936 174.900 -0.023 0.000 1.368 434 G CA -0.789 44.302 45.100 -0.015 0.000 1.044 434 G HN 0.620 nan 8.290 nan 0.000 0.543 435 K N -0.116 120.274 120.400 -0.017 0.000 2.143 435 K HA 0.332 4.657 4.320 0.009 0.000 0.272 435 K C 0.640 177.230 176.600 -0.016 0.000 1.001 435 K CA -0.277 55.994 56.287 -0.027 0.000 0.915 435 K CB 2.035 34.521 32.500 -0.022 0.000 1.047 435 K HN 0.485 nan 8.250 nan 0.000 0.458 436 I N -1.327 119.211 120.570 -0.054 0.000 4.082 436 I HA 0.125 4.300 4.170 0.009 0.000 0.337 436 I C 0.213 176.247 176.117 -0.139 0.000 1.352 436 I CA -0.136 61.135 61.300 -0.049 0.000 1.097 436 I CB 0.292 38.261 38.000 -0.053 0.000 1.048 436 I HN 0.449 nan 8.210 nan 0.000 0.393 437 D N 0.093 120.403 120.400 -0.149 0.000 2.538 437 D HA 0.039 4.685 4.640 0.009 0.000 0.231 437 D C 1.025 177.377 176.300 0.086 0.000 1.229 437 D CA -0.073 53.827 54.000 -0.167 0.000 0.828 437 D CB 0.159 40.790 40.800 -0.282 0.000 1.035 437 D HN 0.268 nan 8.370 nan 0.000 0.495 438 Q N 0.422 120.281 119.800 0.098 0.000 2.282 438 Q HA 0.117 4.463 4.340 0.009 0.000 0.206 438 Q C 0.685 176.758 176.000 0.122 0.000 0.878 438 Q CA 0.273 56.133 55.803 0.095 0.000 0.944 438 Q CB 0.832 29.599 28.738 0.050 0.000 1.100 438 Q HN 0.504 nan 8.270 nan 0.000 0.509 439 T N -2.828 111.844 114.554 0.197 0.000 2.788 439 T HA 0.270 4.625 4.350 0.009 0.000 0.280 439 T C 1.251 175.997 174.700 0.076 0.000 0.984 439 T CA -0.642 61.551 62.100 0.155 0.000 0.972 439 T CB 1.785 70.776 68.868 0.205 0.000 1.039 439 T HN 0.088 nan 8.240 nan 0.000 0.530 440 R N 0.453 120.958 120.500 0.008 0.000 2.154 440 R HA -0.248 4.097 4.340 0.009 0.000 0.236 440 R C 2.566 178.712 176.300 -0.258 0.000 1.121 440 R CA 2.722 58.785 56.100 -0.062 0.000 0.915 440 R CB -0.761 29.544 30.300 0.007 0.000 0.856 440 R HN 0.925 nan 8.270 nan 0.000 0.431 441 M N -1.349 117.879 119.600 -0.620 0.000 2.267 441 M HA -0.140 4.346 4.480 0.009 0.000 0.263 441 M C 1.482 177.257 176.300 -0.875 0.000 1.063 441 M CA 1.800 56.374 55.300 -1.210 0.000 1.090 441 M CB -0.494 30.875 32.600 -2.051 0.000 1.392 441 M HN 0.242 nan 8.290 nan 0.000 0.422 442 W N 1.416 122.630 121.300 -0.143 0.000 2.476 442 W HA 0.075 4.740 4.660 0.009 0.000 0.281 442 W C 2.314 178.750 176.519 -0.138 0.000 1.230 442 W CA 0.016 57.313 57.345 -0.079 0.000 1.287 442 W CB -0.143 29.293 29.460 -0.040 0.000 1.108 442 W HN 0.058 nan 8.180 nan 0.000 0.567 443 K N 0.418 120.819 120.400 0.002 0.000 2.097 443 K HA -0.083 4.243 4.320 0.009 0.000 0.205 443 K C 1.822 178.345 176.600 -0.129 0.000 1.050 443 K CA 0.983 57.248 56.287 -0.038 0.000 0.938 443 K CB -1.147 31.341 32.500 -0.020 0.000 0.718 443 K HN 0.162 nan 8.250 nan 0.000 0.442 444 V N 1.142 120.934 119.914 -0.202 0.000 2.343 444 V HA -0.177 3.949 4.120 0.009 0.000 0.247 444 V C 2.491 178.287 176.094 -0.496 0.000 1.051 444 V CA 2.184 64.334 62.300 -0.250 0.000 1.036 444 V CB -1.105 30.621 31.823 -0.163 0.000 0.654 444 V HN 0.415 nan 8.190 nan 0.000 0.451 445 G N -0.518 107.795 108.800 -0.811 0.000 2.440 445 G HA2 -0.264 3.701 3.960 0.009 0.000 0.218 445 G HA3 -0.264 3.701 3.960 0.009 0.000 0.218 445 G C 1.435 176.040 174.900 -0.492 0.000 1.154 445 G CA 0.992 45.352 45.100 -1.233 0.000 0.767 445 G HN 0.581 nan 8.290 nan 0.000 0.552 446 E N 0.365 120.414 120.200 -0.251 0.000 2.085 446 E HA -0.132 4.224 4.350 0.009 0.000 0.194 446 E C 2.548 179.056 176.600 -0.154 0.000 0.994 446 E CA 1.146 57.457 56.400 -0.148 0.000 0.801 446 E CB -0.086 29.560 29.700 -0.090 0.000 0.743 446 E HN 0.414 nan 8.360 nan 0.000 0.453 447 K N 0.367 120.665 120.400 -0.170 0.000 2.057 447 K HA -0.091 4.234 4.320 0.009 0.000 0.206 447 K C 2.200 178.720 176.600 -0.133 0.000 1.050 447 K CA 0.981 57.191 56.287 -0.128 0.000 0.935 447 K CB -0.067 32.368 32.500 -0.108 0.000 0.715 447 K HN -0.037 nan 8.250 nan 0.000 0.439 448 V N 1.634 121.427 119.914 -0.203 0.000 2.295 448 V HA -0.251 3.875 4.120 0.009 0.000 0.246 448 V C 2.209 178.240 176.094 -0.105 0.000 1.049 448 V CA 1.712 63.922 62.300 -0.151 0.000 1.024 448 V CB -0.451 31.244 31.823 -0.214 0.000 0.648 448 V HN 0.279 nan 8.190 nan 0.000 0.447 449 R N 0.650 121.070 120.500 -0.133 0.000 2.115 449 R HA -0.123 4.222 4.340 0.009 0.000 0.230 449 R C 2.535 178.792 176.300 -0.071 0.000 1.111 449 R CA 1.505 57.548 56.100 -0.094 0.000 0.976 449 R CB -0.539 29.699 30.300 -0.103 0.000 0.870 449 R HN 0.701 nan 8.270 nan 0.000 0.445 450 S N 0.526 116.181 115.700 -0.075 0.000 2.442 450 S HA -0.090 4.385 4.470 0.009 0.000 0.236 450 S C 1.787 176.364 174.600 -0.038 0.000 1.007 450 S CA 1.243 59.410 58.200 -0.056 0.000 0.965 450 S CB -0.142 63.024 63.200 -0.056 0.000 0.773 450 S HN 0.266 nan 8.310 nan 0.000 0.504 451 V N -2.134 117.759 119.914 -0.035 0.000 3.276 451 V HA 0.474 4.599 4.120 0.009 0.000 0.319 451 V C 0.477 176.566 176.094 -0.009 0.000 1.427 451 V CA -0.691 61.597 62.300 -0.020 0.000 1.102 451 V CB -0.829 30.983 31.823 -0.018 0.000 1.020 451 V HN 0.360 nan 8.190 nan 0.000 0.456 452 R N 3.305 123.798 120.500 -0.012 0.000 2.401 452 R HA 0.379 4.724 4.340 0.009 0.000 0.299 452 R C -2.040 174.270 176.300 0.017 0.000 1.064 452 R CA -1.129 54.974 56.100 0.006 0.000 1.000 452 R CB 0.649 30.946 30.300 -0.005 0.000 0.973 452 R HN 0.404 nan 8.270 nan 0.000 0.438 453 P HA 0.098 nan 4.420 nan 0.000 0.274 453 P C -1.018 176.309 177.300 0.044 0.000 1.231 453 P CA -0.431 62.688 63.100 0.031 0.000 0.790 453 P CB 0.969 32.687 31.700 0.031 0.000 0.951 454 A N 1.023 123.866 122.820 0.039 0.000 2.498 454 A HA 0.438 4.763 4.320 0.009 0.000 0.239 454 A C 1.440 179.056 177.584 0.052 0.000 1.068 454 A CA 0.610 52.675 52.037 0.047 0.000 0.766 454 A CB -1.176 17.845 19.000 0.035 0.000 1.003 454 A HN 0.944 nan 8.150 nan 0.000 0.497 455 G N 1.155 109.993 108.800 0.064 0.000 2.179 455 G HA2 -0.230 3.736 3.960 0.009 0.000 0.260 455 G HA3 -0.230 3.736 3.960 0.009 0.000 0.260 455 G C 0.173 175.112 174.900 0.065 0.000 0.977 455 G CA 0.418 45.550 45.100 0.052 0.000 0.641 455 G HN 1.064 nan 8.290 nan 0.000 0.533 456 D N 0.746 121.205 120.400 0.098 0.000 2.417 456 D HA 0.318 4.963 4.640 0.009 0.000 0.250 456 D C 1.633 178.034 176.300 0.168 0.000 1.166 456 D CA 0.186 54.256 54.000 0.116 0.000 0.881 456 D CB 0.771 41.641 40.800 0.117 0.000 1.164 456 D HN 0.408 nan 8.370 nan 0.000 0.467 457 L N 1.848 123.141 121.223 0.116 0.000 2.693 457 L HA 0.469 4.814 4.340 0.009 0.000 0.235 457 L C 1.025 177.979 176.870 0.139 0.000 1.127 457 L CA -0.087 54.803 54.840 0.084 0.000 0.914 457 L CB -0.518 41.551 42.059 0.017 0.000 1.193 457 L HN 0.561 nan 8.230 nan 0.000 0.502 458 G N 0.337 109.232 108.800 0.159 0.000 2.795 458 G HA2 -0.108 3.858 3.960 0.009 0.000 0.664 458 G HA3 -0.108 3.858 3.960 0.009 0.000 0.664 458 G C -2.859 172.104 174.900 0.104 0.000 1.381 458 G CA -0.380 44.803 45.100 0.138 0.000 0.853 458 G HN 0.335 nan 8.290 nan 0.000 0.545 459 P HA 0.561 nan 4.420 nan 0.000 0.281 459 P C -0.793 176.585 177.300 0.130 0.000 1.264 459 P CA -0.681 62.483 63.100 0.107 0.000 0.824 459 P CB 1.635 33.398 31.700 0.105 0.000 1.092 460 L N 2.802 124.106 121.223 0.134 0.000 2.283 460 L HA 0.365 4.710 4.340 0.009 0.000 0.281 460 L C -1.299 175.689 176.870 0.197 0.000 1.033 460 L CA -0.953 53.975 54.840 0.146 0.000 0.848 460 L CB -0.500 41.620 42.059 0.102 0.000 1.226 460 L HN 0.231 nan 8.230 nan 0.000 0.429 461 Y N 7.843 128.196 120.300 0.088 0.000 2.434 461 Y HA 0.426 4.981 4.550 0.009 0.000 0.341 461 Y C -1.757 174.234 175.900 0.153 0.000 0.965 461 Y CA -2.256 55.899 58.100 0.091 0.000 1.205 461 Y CB 1.090 39.597 38.460 0.078 0.000 1.121 461 Y HN 0.598 nan 8.280 nan 0.000 0.507 462 P HA -0.275 nan 4.420 nan 0.000 0.216 462 P C 1.506 178.854 177.300 0.080 0.000 1.154 462 P CA 1.645 64.762 63.100 0.028 0.000 0.865 462 P CB -0.022 31.670 31.700 -0.014 0.000 0.789 463 F N -0.089 119.752 119.950 -0.181 0.000 2.134 463 F HA -0.199 4.334 4.527 0.009 0.000 0.299 463 F C 2.112 178.008 175.800 0.159 0.000 1.097 463 F CA 1.760 59.768 58.000 0.014 0.000 1.264 463 F CB -0.914 38.130 39.000 0.074 0.000 1.001 463 F HN -0.124 nan 8.300 nan 0.000 0.479 464 T N 0.180 115.042 114.554 0.513 0.000 2.746 464 T HA -0.181 4.174 4.350 0.009 0.000 0.267 464 T C 2.190 177.000 174.700 0.185 0.000 1.039 464 T CA 1.297 63.641 62.100 0.406 0.000 1.142 464 T CB -0.738 68.418 68.868 0.481 0.000 0.866 464 T HN 0.358 nan 8.240 nan 0.000 0.444 465 A N 1.320 124.248 122.820 0.179 0.000 1.933 465 A HA 0.087 4.412 4.320 0.009 0.000 0.218 465 A C 2.612 180.142 177.584 -0.090 0.000 1.175 465 A CA 1.894 54.046 52.037 0.192 0.000 0.628 465 A CB -1.330 17.886 19.000 0.361 0.000 0.814 465 A HN 0.516 nan 8.150 nan 0.000 0.444 466 G N -0.622 107.888 108.800 -0.484 0.000 2.418 466 G HA2 -0.095 3.870 3.960 0.009 0.000 0.217 466 G HA3 -0.095 3.870 3.960 0.009 0.000 0.217 466 G C 1.500 176.039 174.900 -0.602 0.000 1.158 466 G CA 1.267 45.706 45.100 -1.101 0.000 0.771 466 G HN 0.325 nan 8.290 nan 0.000 0.545 467 V N -0.262 119.419 119.914 -0.389 0.000 2.307 467 V HA -0.164 3.962 4.120 0.009 0.000 0.245 467 V C 2.260 178.266 176.094 -0.146 0.000 1.045 467 V CA 1.691 63.837 62.300 -0.256 0.000 1.024 467 V CB -0.749 31.003 31.823 -0.119 0.000 0.651 467 V HN 0.432 nan 8.190 nan 0.000 0.449 468 Y N 0.854 121.064 120.300 -0.149 0.000 2.097 468 Y HA -0.234 4.321 4.550 0.009 0.000 0.282 468 Y C 2.427 178.275 175.900 -0.085 0.000 1.152 468 Y CA 1.977 60.026 58.100 -0.085 0.000 1.136 468 Y CB -0.415 38.043 38.460 -0.002 0.000 0.975 468 Y HN 0.030 nan 8.280 nan 0.000 0.498 469 V N 0.223 120.117 119.914 -0.033 0.000 2.515 469 V HA -0.298 3.828 4.120 0.009 0.000 0.250 469 V C 2.601 178.609 176.094 -0.143 0.000 1.058 469 V CA 1.596 63.887 62.300 -0.015 0.000 1.064 469 V CB -1.492 30.470 31.823 0.232 0.000 0.675 469 V HN 0.563 nan 8.190 nan 0.000 0.461 470 A N -0.359 122.220 122.820 -0.402 0.000 1.902 470 A HA -0.188 4.137 4.320 0.009 0.000 0.217 470 A C 2.229 179.542 177.584 -0.453 0.000 1.181 470 A CA 2.003 53.559 52.037 -0.802 0.000 0.623 470 A CB -0.511 17.886 19.000 -1.006 0.000 0.818 470 A HN 0.490 nan 8.150 nan 0.000 0.443 471 L N -1.190 119.803 121.223 -0.384 0.000 2.093 471 L HA -0.133 4.213 4.340 0.009 0.000 0.208 471 L C 2.646 179.323 176.870 -0.322 0.000 1.085 471 L CA 1.808 56.434 54.840 -0.357 0.000 0.755 471 L CB -0.182 41.666 42.059 -0.351 0.000 0.904 471 L HN 0.576 nan 8.230 nan 0.000 0.435 472 M N -1.223 118.177 119.600 -0.333 0.000 2.080 472 M HA -0.271 4.215 4.480 0.009 0.000 0.260 472 M C 2.149 178.401 176.300 -0.080 0.000 1.068 472 M CA 1.848 57.005 55.300 -0.238 0.000 1.109 472 M CB 0.009 32.460 32.600 -0.248 0.000 1.342 472 M HN 0.244 nan 8.290 nan 0.000 0.405 473 M N -0.060 119.545 119.600 0.008 0.000 2.175 473 M HA -0.079 4.407 4.480 0.009 0.000 0.264 473 M C 2.411 178.763 176.300 0.087 0.000 1.063 473 M CA 1.689 57.087 55.300 0.165 0.000 1.119 473 M CB -1.625 31.224 32.600 0.415 0.000 1.377 473 M HN 0.484 nan 8.290 nan 0.000 0.415 474 A N -0.249 122.464 122.820 -0.178 0.000 1.898 474 A HA -0.224 4.101 4.320 0.009 0.000 0.216 474 A C 2.140 179.622 177.584 -0.170 0.000 1.181 474 A CA 1.869 53.635 52.037 -0.453 0.000 0.620 474 A CB -0.790 17.741 19.000 -0.781 0.000 0.819 474 A HN 0.603 nan 8.150 nan 0.000 0.442 475 Q N -0.317 119.427 119.800 -0.095 0.000 2.084 475 Q HA -0.141 4.205 4.340 0.009 0.000 0.202 475 Q C 1.896 177.932 176.000 0.060 0.000 0.978 475 Q CA 1.729 57.561 55.803 0.049 0.000 0.844 475 Q CB -0.283 28.440 28.738 -0.025 0.000 0.898 475 Q HN 0.694 nan 8.270 nan 0.000 0.426 476 I N 0.617 121.199 120.570 0.020 0.000 2.163 476 I HA -0.265 3.910 4.170 0.009 0.000 0.243 476 I C 2.398 178.501 176.117 -0.023 0.000 1.085 476 I CA 1.468 62.779 61.300 0.018 0.000 1.347 476 I CB -0.231 37.802 38.000 0.054 0.000 1.044 476 I HN 0.309 nan 8.210 nan 0.000 0.408 477 E N 1.293 121.489 120.200 -0.007 0.000 2.077 477 E HA -0.198 4.157 4.350 0.009 0.000 0.193 477 E C 2.108 178.633 176.600 -0.126 0.000 0.989 477 E CA 1.391 57.772 56.400 -0.032 0.000 0.800 477 E CB -0.067 29.665 29.700 0.052 0.000 0.746 477 E HN 0.266 nan 8.360 nan 0.000 0.452 478 I N 0.591 121.072 120.570 -0.150 0.000 2.179 478 I HA -0.260 3.916 4.170 0.009 0.000 0.242 478 I C 2.379 178.264 176.117 -0.386 0.000 1.088 478 I CA 1.197 62.327 61.300 -0.284 0.000 1.357 478 I CB -1.067 36.803 38.000 -0.217 0.000 1.051 478 I HN 0.252 nan 8.210 nan 0.000 0.409 479 L N -0.166 120.887 121.223 -0.283 0.000 2.083 479 L HA -0.218 4.128 4.340 0.009 0.000 0.209 479 L C 2.766 179.542 176.870 -0.157 0.000 1.083 479 L CA 1.129 55.814 54.840 -0.259 0.000 0.752 479 L CB -0.529 41.432 42.059 -0.164 0.000 0.899 479 L HN 0.201 nan 8.230 nan 0.000 0.433 480 R N 0.241 120.626 120.500 -0.193 0.000 2.070 480 R HA -0.138 4.208 4.340 0.009 0.000 0.233 480 R C 2.342 178.522 176.300 -0.200 0.000 1.137 480 R CA 1.259 57.222 56.100 -0.228 0.000 0.945 480 R CB 0.039 30.213 30.300 -0.210 0.000 0.845 480 R HN 0.061 nan 8.270 nan 0.000 0.430 481 K N 0.426 120.703 120.400 -0.204 0.000 2.209 481 K HA -0.081 4.244 4.320 0.009 0.000 0.204 481 K C 1.382 177.846 176.600 -0.227 0.000 1.048 481 K CA 0.915 57.081 56.287 -0.201 0.000 0.940 481 K CB 0.135 32.505 32.500 -0.218 0.000 0.729 481 K HN 0.107 nan 8.250 nan 0.000 0.451 482 K N -0.227 119.995 120.400 -0.296 0.000 2.458 482 K HA 0.058 4.384 4.320 0.009 0.000 0.194 482 K C 0.677 177.166 176.600 -0.184 0.000 1.024 482 K CA 0.443 56.546 56.287 -0.307 0.000 1.108 482 K CB 0.518 32.575 32.500 -0.738 0.000 0.846 482 K HN 0.357 nan 8.250 nan 0.000 0.518 483 G N 1.696 110.391 108.800 -0.175 0.000 2.130 483 G HA2 -0.221 3.745 3.960 0.009 0.000 0.216 483 G HA3 -0.221 3.745 3.960 0.009 0.000 0.216 483 G C -0.432 174.281 174.900 -0.311 0.000 0.999 483 G CA -0.116 44.851 45.100 -0.223 0.000 0.686 483 G HN 0.435 nan 8.290 nan 0.000 0.515 484 H N 0.778 119.756 119.070 -0.154 0.000 2.482 484 H HA 0.622 5.184 4.556 0.009 0.000 0.344 484 H C 1.085 176.319 175.328 -0.157 0.000 1.151 484 H CA 0.423 56.407 56.048 -0.108 0.000 1.300 484 H CB 1.268 30.989 29.762 -0.068 0.000 1.494 484 H HN 0.416 nan 8.280 nan 0.000 0.542 485 S N 1.226 116.941 115.700 0.025 0.000 2.585 485 S HA -0.019 4.456 4.470 0.009 0.000 0.273 485 S C 0.746 175.328 174.600 -0.031 0.000 1.339 485 S CA -0.459 57.735 58.200 -0.009 0.000 1.028 485 S CB 0.400 63.660 63.200 0.099 0.000 0.906 485 S HN 0.601 nan 8.310 nan 0.000 0.528 486 Y N 1.983 122.252 120.300 -0.051 0.000 2.274 486 Y HA -0.083 4.472 4.550 0.009 0.000 0.290 486 Y C 2.963 178.804 175.900 -0.098 0.000 1.145 486 Y CA 1.751 59.813 58.100 -0.063 0.000 1.203 486 Y CB -0.750 37.677 38.460 -0.055 0.000 0.984 486 Y HN 0.735 nan 8.280 nan 0.000 0.533 487 S N -0.496 115.206 115.700 0.003 0.000 2.368 487 S HA -0.240 4.236 4.470 0.009 0.000 0.225 487 S C 1.990 176.238 174.600 -0.587 0.000 1.030 487 S CA 1.521 59.547 58.200 -0.290 0.000 0.999 487 S CB -0.251 62.709 63.200 -0.400 0.000 0.844 487 S HN 0.554 nan 8.310 nan 0.000 0.459 488 E N 0.775 120.773 120.200 -0.337 0.000 2.072 488 E HA -0.074 4.281 4.350 0.009 0.000 0.191 488 E C 1.954 178.561 176.600 0.012 0.000 0.985 488 E CA 0.883 57.258 56.400 -0.041 0.000 0.801 488 E CB -0.145 29.718 29.700 0.272 0.000 0.750 488 E HN 0.457 nan 8.360 nan 0.000 0.452 489 I N 0.719 121.296 120.570 0.012 0.000 2.142 489 I HA -0.293 3.883 4.170 0.009 0.000 0.240 489 I C 2.343 178.487 176.117 0.044 0.000 1.078 489 I CA 1.107 62.419 61.300 0.021 0.000 1.343 489 I CB -0.229 37.758 38.000 -0.021 0.000 1.046 489 I HN 0.214 nan 8.210 nan 0.000 0.405 490 I N 0.560 121.165 120.570 0.059 0.000 2.286 490 I HA -0.295 3.881 4.170 0.009 0.000 0.248 490 I C 2.285 178.429 176.117 0.046 0.000 1.115 490 I CA 1.271 62.612 61.300 0.067 0.000 1.392 490 I CB -0.505 37.544 38.000 0.083 0.000 1.065 490 I HN 0.317 nan 8.210 nan 0.000 0.418 491 N N 0.418 119.124 118.700 0.009 0.000 2.171 491 N HA -0.196 4.549 4.740 0.009 0.000 0.184 491 N C 1.842 177.384 175.510 0.054 0.000 1.021 491 N CA 1.197 54.267 53.050 0.034 0.000 0.854 491 N CB -0.027 38.484 38.487 0.039 0.000 0.994 491 N HN 0.291 nan 8.380 nan 0.000 0.426 492 E N 0.489 120.726 120.200 0.061 0.000 2.274 492 E HA 0.066 4.421 4.350 0.009 0.000 0.194 492 E C 1.100 177.709 176.600 0.015 0.000 0.996 492 E CA 0.827 57.256 56.400 0.049 0.000 0.840 492 E CB 0.178 29.922 29.700 0.074 0.000 0.772 492 E HN 0.119 nan 8.360 nan 0.000 0.491 493 S N -1.725 113.988 115.700 0.021 0.000 2.520 493 S HA 0.173 4.648 4.470 0.009 0.000 0.219 493 S C 1.168 175.770 174.600 0.003 0.000 1.028 493 S CA 0.199 58.396 58.200 -0.005 0.000 0.921 493 S CB 1.112 64.319 63.200 0.012 0.000 0.844 493 S HN 0.103 nan 8.310 nan 0.000 0.495 494 V N 0.805 120.742 119.914 0.039 0.000 3.658 494 V HA 0.250 4.375 4.120 0.009 0.000 0.197 494 V C 1.725 177.869 176.094 0.083 0.000 1.295 494 V CA -0.021 62.320 62.300 0.067 0.000 1.298 494 V CB -0.660 31.214 31.823 0.086 0.000 1.347 494 V HN 0.243 nan 8.190 nan 0.000 0.548 495 I N 1.046 121.663 120.570 0.080 0.000 2.118 495 I HA -0.301 3.875 4.170 0.009 0.000 0.241 495 I C 2.562 178.722 176.117 0.071 0.000 1.070 495 I CA 2.492 63.841 61.300 0.081 0.000 1.327 495 I CB -0.284 37.765 38.000 0.081 0.000 1.034 495 I HN 0.501 nan 8.210 nan 0.000 0.405 496 E N 1.192 121.425 120.200 0.055 0.000 2.085 496 E HA -0.260 4.095 4.350 0.009 0.000 0.194 496 E C 2.257 178.893 176.600 0.062 0.000 0.994 496 E CA 1.392 57.819 56.400 0.045 0.000 0.801 496 E CB -0.044 29.670 29.700 0.024 0.000 0.743 496 E HN 0.492 nan 8.360 nan 0.000 0.453 497 A N 0.729 123.592 122.820 0.072 0.000 1.865 497 A HA -0.193 4.133 4.320 0.009 0.000 0.217 497 A C 2.450 180.113 177.584 0.131 0.000 1.191 497 A CA 2.249 54.350 52.037 0.105 0.000 0.623 497 A CB -1.031 18.050 19.000 0.134 0.000 0.826 497 A HN 0.355 nan 8.150 nan 0.000 0.444 498 V N -2.920 117.074 119.914 0.133 0.000 2.719 498 V HA -0.044 4.081 4.120 0.009 0.000 0.252 498 V C 1.408 177.563 176.094 0.103 0.000 1.065 498 V CA 2.183 64.557 62.300 0.124 0.000 1.086 498 V CB -0.537 31.365 31.823 0.132 0.000 0.700 498 V HN 0.367 nan 8.190 nan 0.000 0.467 499 D N -0.117 120.341 120.400 0.098 0.000 2.338 499 D HA 0.108 4.754 4.640 0.009 0.000 0.208 499 D C 2.205 178.574 176.300 0.116 0.000 0.997 499 D CA 1.416 55.471 54.000 0.092 0.000 0.880 499 D CB 0.855 41.702 40.800 0.078 0.000 0.980 499 D HN 0.532 nan 8.370 nan 0.000 0.509 500 S N -0.677 115.095 115.700 0.120 0.000 2.517 500 S HA 0.142 4.618 4.470 0.009 0.000 0.228 500 S C 1.843 176.576 174.600 0.222 0.000 1.060 500 S CA -0.018 58.271 58.200 0.148 0.000 0.937 500 S CB -0.071 63.167 63.200 0.064 0.000 0.840 500 S HN 0.013 nan 8.310 nan 0.000 0.546 501 L N 1.594 122.906 121.223 0.150 0.000 2.071 501 L HA 0.110 4.455 4.340 0.009 0.000 0.201 501 L C 2.321 179.333 176.870 0.236 0.000 1.076 501 L CA 0.781 55.711 54.840 0.150 0.000 0.755 501 L CB -0.971 41.122 42.059 0.058 0.000 0.915 501 L HN 0.234 nan 8.230 nan 0.000 0.445 502 N N 0.343 119.151 118.700 0.180 0.000 2.132 502 N HA -0.162 4.583 4.740 0.009 0.000 0.191 502 N C -0.794 174.835 175.510 0.199 0.000 1.015 502 N CA 1.561 54.712 53.050 0.168 0.000 0.864 502 N CB -1.484 37.073 38.487 0.117 0.000 1.006 502 N HN 0.223 nan 8.380 nan 0.000 0.430 503 P HA -0.067 nan 4.420 nan 0.000 0.219 503 P C 1.078 178.427 177.300 0.082 0.000 1.146 503 P CA 0.888 64.044 63.100 0.094 0.000 0.808 503 P CB -0.087 31.619 31.700 0.010 0.000 0.779 504 F N -1.880 118.153 119.950 0.139 0.000 2.259 504 F HA 0.001 4.534 4.527 0.009 0.000 0.298 504 F C 2.478 178.430 175.800 0.255 0.000 1.088 504 F CA 1.135 59.237 58.000 0.170 0.000 1.358 504 F CB -0.853 38.118 39.000 -0.048 0.000 1.040 504 F HN -0.149 nan 8.300 nan 0.000 0.505 505 M N -1.085 118.713 119.600 0.330 0.000 2.254 505 M HA -0.188 4.298 4.480 0.009 0.000 0.265 505 M C 2.479 178.932 176.300 0.255 0.000 1.066 505 M CA 1.495 56.942 55.300 0.246 0.000 1.123 505 M CB -0.425 32.278 32.600 0.171 0.000 1.388 505 M HN 0.170 nan 8.290 nan 0.000 0.425 506 H N 0.014 119.179 119.070 0.159 0.000 2.357 506 H HA -0.049 4.513 4.556 0.009 0.000 0.301 506 H C 1.738 177.139 175.328 0.121 0.000 1.082 506 H CA 1.830 57.957 56.048 0.131 0.000 1.342 506 H CB 0.152 29.965 29.762 0.085 0.000 1.389 506 H HN 0.505 nan 8.280 nan 0.000 0.511 507 A N 0.486 123.431 122.820 0.209 0.000 1.930 507 A HA -0.061 4.265 4.320 0.009 0.000 0.217 507 A C 2.107 179.684 177.584 -0.012 0.000 1.175 507 A CA 1.355 53.458 52.037 0.111 0.000 0.627 507 A CB -0.032 19.059 19.000 0.151 0.000 0.815 507 A HN 0.393 nan 8.150 nan 0.000 0.443 508 R N -2.178 118.352 120.500 0.050 0.000 2.490 508 R HA 0.364 4.710 4.340 0.009 0.000 0.410 508 R C 0.150 176.469 176.300 0.031 0.000 0.876 508 R CA 0.446 56.479 56.100 -0.111 0.000 1.061 508 R CB 0.095 30.012 30.300 -0.638 0.000 1.553 508 R HN 0.958 nan 8.270 nan 0.000 0.593 509 G N -0.282 108.612 108.800 0.157 0.000 2.757 509 G HA2 -0.272 3.693 3.960 0.009 0.000 0.638 509 G HA3 -0.272 3.693 3.960 0.009 0.000 0.638 509 G C 0.364 175.199 174.900 -0.108 0.000 1.344 509 G CA -0.336 44.856 45.100 0.153 0.000 0.855 509 G HN 0.054 nan 8.290 nan 0.000 0.537 510 V N 0.297 119.807 119.914 -0.672 0.000 2.392 510 V HA -0.087 4.038 4.120 0.009 0.000 0.249 510 V C 2.919 178.742 176.094 -0.452 0.000 1.059 510 V CA 3.689 65.531 62.300 -0.764 0.000 1.051 510 V CB -0.303 30.601 31.823 -1.533 0.000 0.658 510 V HN 1.599 nan 8.190 nan 0.000 0.455 511 S N -1.015 114.456 115.700 -0.381 0.000 2.383 511 S HA -0.172 4.304 4.470 0.009 0.000 0.227 511 S C 1.847 176.438 174.600 -0.015 0.000 1.026 511 S CA 1.526 59.610 58.200 -0.193 0.000 0.981 511 S CB -0.553 62.553 63.200 -0.156 0.000 0.818 511 S HN 0.655 nan 8.310 nan 0.000 0.472 512 F N 1.669 121.548 119.950 -0.119 0.000 2.307 512 F HA 0.060 4.593 4.527 0.010 0.000 0.301 512 F C 1.956 177.762 175.800 0.009 0.000 1.076 512 F CA 1.371 59.359 58.000 -0.020 0.000 1.383 512 F CB -0.337 38.692 39.000 0.048 0.000 1.055 512 F HN 0.318 nan 8.300 nan 0.000 0.526 513 M N -1.532 118.091 119.600 0.039 0.000 2.351 513 M HA -0.061 4.424 4.480 0.009 0.000 0.250 513 M C 1.999 178.203 176.300 -0.160 0.000 1.145 513 M CA 1.302 56.565 55.300 -0.061 0.000 1.192 513 M CB -0.569 32.041 32.600 0.018 0.000 1.267 513 M HN -0.151 nan 8.290 nan 0.000 0.467 514 V N 1.642 121.473 119.914 -0.139 0.000 2.252 514 V HA -0.321 3.805 4.120 0.009 0.000 0.249 514 V C 1.640 177.653 176.094 -0.135 0.000 1.056 514 V CA 2.317 64.539 62.300 -0.130 0.000 1.022 514 V CB -0.999 30.745 31.823 -0.131 0.000 0.641 514 V HN 0.532 nan 8.190 nan 0.000 0.445 515 D N -0.200 120.121 120.400 -0.132 0.000 2.378 515 D HA -0.080 4.566 4.640 0.009 0.000 0.227 515 D C 1.534 177.740 176.300 -0.155 0.000 1.012 515 D CA 0.483 54.410 54.000 -0.121 0.000 0.905 515 D CB -0.286 40.458 40.800 -0.093 0.000 0.895 515 D HN 0.407 nan 8.370 nan 0.000 0.532 516 N N -0.081 118.483 118.700 -0.226 0.000 2.336 516 N HA -0.004 4.741 4.740 0.009 0.000 0.189 516 N C 0.332 175.678 175.510 -0.273 0.000 1.113 516 N CA -0.002 52.869 53.050 -0.298 0.000 0.858 516 N CB 0.477 38.665 38.487 -0.497 0.000 0.970 516 N HN 0.134 nan 8.380 nan 0.000 0.471 517 C N 0.023 119.193 119.300 -0.217 0.000 2.464 517 C HA 0.445 4.911 4.460 0.009 0.000 0.398 517 C C 1.367 176.271 174.990 -0.143 0.000 1.451 517 C CA -0.961 57.947 59.018 -0.183 0.000 1.986 517 C CB 0.839 28.485 27.740 -0.156 0.000 2.004 517 C HN 0.375 nan 8.230 nan 0.000 0.530 518 S N 0.288 115.911 115.700 -0.128 0.000 2.589 518 S HA 0.067 4.542 4.470 0.009 0.000 0.265 518 S C 0.836 175.395 174.600 -0.069 0.000 1.342 518 S CA 0.259 58.395 58.200 -0.106 0.000 1.005 518 S CB 0.345 63.473 63.200 -0.119 0.000 0.909 518 S HN 0.738 nan 8.310 nan 0.000 0.555 519 T N 2.034 116.559 114.554 -0.049 0.000 2.684 519 T HA -0.113 4.242 4.350 0.009 0.000 0.267 519 T C 1.913 176.630 174.700 0.028 0.000 1.036 519 T CA 2.166 64.271 62.100 0.009 0.000 1.148 519 T CB -1.062 67.837 68.868 0.052 0.000 0.863 519 T HN 0.818 nan 8.240 nan 0.000 0.436 520 T N 1.939 116.481 114.554 -0.020 0.000 2.720 520 T HA -0.063 4.293 4.350 0.009 0.000 0.268 520 T C 2.365 177.097 174.700 0.053 0.000 1.037 520 T CA 1.250 63.362 62.100 0.019 0.000 1.144 520 T CB -0.512 68.350 68.868 -0.009 0.000 0.864 520 T HN 0.455 nan 8.240 nan 0.000 0.444 521 A N 1.445 124.266 122.820 0.002 0.000 1.929 521 A HA -0.017 4.308 4.320 0.009 0.000 0.216 521 A C 2.378 179.978 177.584 0.028 0.000 1.176 521 A CA 1.051 53.090 52.037 0.003 0.000 0.628 521 A CB -0.389 18.579 19.000 -0.054 0.000 0.816 521 A HN 0.393 nan 8.150 nan 0.000 0.444 522 R N -0.557 119.953 120.500 0.015 0.000 2.075 522 R HA 0.002 4.347 4.340 0.009 0.000 0.232 522 R C 1.985 178.329 176.300 0.072 0.000 1.126 522 R CA 1.379 57.492 56.100 0.022 0.000 0.963 522 R CB -0.461 29.834 30.300 -0.008 0.000 0.858 522 R HN 0.477 nan 8.270 nan 0.000 0.435 523 L N -0.503 120.782 121.223 0.104 0.000 2.056 523 L HA -0.075 4.270 4.340 0.009 0.000 0.207 523 L C 2.578 179.545 176.870 0.163 0.000 1.078 523 L CA 1.377 56.299 54.840 0.136 0.000 0.749 523 L CB -0.751 41.400 42.059 0.153 0.000 0.901 523 L HN 0.366 nan 8.230 nan 0.000 0.433 524 G N -1.240 107.671 108.800 0.185 0.000 2.446 524 G HA2 -0.315 3.650 3.960 0.009 0.000 0.217 524 G HA3 -0.315 3.650 3.960 0.009 0.000 0.217 524 G C 1.804 176.889 174.900 0.310 0.000 1.168 524 G CA 1.040 46.309 45.100 0.282 0.000 0.771 524 G HN 0.340 nan 8.290 nan 0.000 0.551 525 S N 0.083 115.901 115.700 0.196 0.000 2.370 525 S HA -0.112 4.364 4.470 0.009 0.000 0.226 525 S C 2.525 177.250 174.600 0.209 0.000 1.033 525 S CA 1.542 59.861 58.200 0.199 0.000 1.011 525 S CB -0.196 63.080 63.200 0.128 0.000 0.852 525 S HN 0.434 nan 8.310 nan 0.000 0.457 526 R N 0.618 121.209 120.500 0.152 0.000 2.096 526 R HA -0.003 4.342 4.340 0.009 0.000 0.235 526 R C 2.526 178.853 176.300 0.046 0.000 1.127 526 R CA 1.530 57.692 56.100 0.104 0.000 0.968 526 R CB -0.190 30.156 30.300 0.076 0.000 0.861 526 R HN 0.385 nan 8.270 nan 0.000 0.440 527 K N -0.576 119.851 120.400 0.045 0.000 2.167 527 K HA -0.122 4.204 4.320 0.009 0.000 0.203 527 K C 1.033 177.414 176.600 -0.364 0.000 1.052 527 K CA 1.085 57.274 56.287 -0.164 0.000 0.956 527 K CB 0.136 32.536 32.500 -0.167 0.000 0.735 527 K HN 0.165 nan 8.250 nan 0.000 0.451 528 W N -0.182 121.141 121.300 0.038 0.000 2.808 528 W HA 0.320 4.985 4.660 0.009 0.000 0.266 528 W C 2.045 178.642 176.519 0.130 0.000 1.247 528 W CA 0.204 57.577 57.345 0.046 0.000 1.440 528 W CB -0.011 29.516 29.460 0.112 0.000 1.040 528 W HN 0.060 nan 8.180 nan 0.000 0.606 529 A N 1.480 124.483 122.820 0.305 0.000 1.917 529 A HA -0.176 4.149 4.320 0.009 0.000 0.219 529 A C -0.285 177.369 177.584 0.118 0.000 1.182 529 A CA 1.879 54.053 52.037 0.229 0.000 0.633 529 A CB -1.884 17.131 19.000 0.025 0.000 0.819 529 A HN 0.096 nan 8.150 nan 0.000 0.448 530 P HA -0.143 nan 4.420 nan 0.000 0.218 530 P C 1.425 178.705 177.300 -0.034 0.000 1.149 530 P CA 0.940 64.019 63.100 -0.036 0.000 0.817 530 P CB -0.065 31.545 31.700 -0.150 0.000 0.785 531 R N -1.287 119.147 120.500 -0.109 0.000 2.081 531 R HA -0.044 4.301 4.340 0.009 0.000 0.235 531 R C 2.184 178.426 176.300 -0.096 0.000 1.131 531 R CA 1.337 57.329 56.100 -0.179 0.000 0.960 531 R CB -1.634 28.479 30.300 -0.311 0.000 0.856 531 R HN 0.297 nan 8.270 nan 0.000 0.436 532 F N 1.498 121.522 119.950 0.122 0.000 2.186 532 F HA -0.148 4.384 4.527 0.009 0.000 0.299 532 F C 2.366 178.229 175.800 0.105 0.000 1.090 532 F CA 1.310 59.376 58.000 0.110 0.000 1.307 532 F CB -0.567 38.489 39.000 0.094 0.000 1.019 532 F HN 0.071 nan 8.300 nan 0.000 0.489 533 D N -0.452 120.115 120.400 0.279 0.000 2.092 533 D HA -0.252 4.394 4.640 0.009 0.000 0.193 533 D C 2.197 178.624 176.300 0.211 0.000 0.994 533 D CA 1.715 55.843 54.000 0.213 0.000 0.828 533 D CB -0.468 40.450 40.800 0.197 0.000 0.963 533 D HN 0.225 nan 8.370 nan 0.000 0.450 534 Y N 0.791 121.109 120.300 0.030 0.000 2.145 534 Y HA -0.050 4.506 4.550 0.009 0.000 0.286 534 Y C 2.575 178.489 175.900 0.024 0.000 1.145 534 Y CA 0.767 58.875 58.100 0.013 0.000 1.148 534 Y CB -0.532 37.917 38.460 -0.018 0.000 0.981 534 Y HN 0.051 nan 8.280 nan 0.000 0.507 535 I N -0.774 119.903 120.570 0.178 0.000 2.315 535 I HA -0.298 3.877 4.170 0.009 0.000 0.248 535 I C 1.912 178.094 176.117 0.109 0.000 1.117 535 I CA 1.124 62.496 61.300 0.119 0.000 1.404 535 I CB -0.139 37.915 38.000 0.090 0.000 1.071 535 I HN 0.197 nan 8.210 nan 0.000 0.419 536 L N -0.403 120.896 121.223 0.127 0.000 2.056 536 L HA -0.191 4.155 4.340 0.009 0.000 0.207 536 L C 2.590 179.505 176.870 0.075 0.000 1.078 536 L CA 1.219 56.123 54.840 0.107 0.000 0.749 536 L CB -0.557 41.574 42.059 0.120 0.000 0.901 536 L HN 0.156 nan 8.230 nan 0.000 0.433 537 S N -0.583 115.142 115.700 0.040 0.000 2.368 537 S HA -0.209 4.267 4.470 0.009 0.000 0.224 537 S C 1.927 176.523 174.600 -0.007 0.000 1.029 537 S CA 1.207 59.402 58.200 -0.009 0.000 0.988 537 S CB -0.200 62.941 63.200 -0.097 0.000 0.838 537 S HN 0.455 nan 8.310 nan 0.000 0.462 538 Q N 0.380 120.179 119.800 -0.002 0.000 2.123 538 Q HA -0.036 4.310 4.340 0.009 0.000 0.199 538 Q C 2.198 178.221 176.000 0.038 0.000 0.966 538 Q CA 1.005 56.815 55.803 0.011 0.000 0.845 538 Q CB -0.017 28.737 28.738 0.027 0.000 0.907 538 Q HN 0.613 nan 8.270 nan 0.000 0.439 539 Q N -0.698 119.136 119.800 0.058 0.000 2.622 539 Q HA 0.192 4.538 4.340 0.009 0.000 0.208 539 Q C 2.103 178.153 176.000 0.083 0.000 0.911 539 Q CA 0.500 56.345 55.803 0.070 0.000 0.893 539 Q CB -0.048 28.738 28.738 0.080 0.000 1.124 539 Q HN 0.226 nan 8.270 nan 0.000 0.634 540 A N 1.625 124.499 122.820 0.090 0.000 1.865 540 A HA -0.153 4.172 4.320 0.009 0.000 0.217 540 A C 2.108 179.767 177.584 0.125 0.000 1.191 540 A CA 1.345 53.443 52.037 0.101 0.000 0.623 540 A CB -0.902 18.149 19.000 0.086 0.000 0.826 540 A HN 0.260 nan 8.150 nan 0.000 0.444 541 L N -0.554 120.743 121.223 0.124 0.000 2.141 541 L HA -0.113 4.232 4.340 0.009 0.000 0.209 541 L C 2.446 179.376 176.870 0.099 0.000 1.094 541 L CA 0.676 55.600 54.840 0.140 0.000 0.763 541 L CB -0.533 41.591 42.059 0.109 0.000 0.908 541 L HN 0.238 nan 8.230 nan 0.000 0.437 542 V N 0.251 120.209 119.914 0.073 0.000 2.358 542 V HA -0.246 3.880 4.120 0.009 0.000 0.246 542 V C 2.785 178.920 176.094 0.068 0.000 1.047 542 V CA 1.725 64.058 62.300 0.056 0.000 1.035 542 V CB -0.675 31.173 31.823 0.042 0.000 0.658 542 V HN 0.463 nan 8.190 nan 0.000 0.452 543 A N -0.177 122.693 122.820 0.083 0.000 1.902 543 A HA -0.167 4.159 4.320 0.009 0.000 0.217 543 A C 2.385 180.029 177.584 0.101 0.000 1.181 543 A CA 2.114 54.204 52.037 0.089 0.000 0.623 543 A CB -0.664 18.395 19.000 0.098 0.000 0.818 543 A HN 0.341 nan 8.150 nan 0.000 0.443 544 V N 0.673 120.665 119.914 0.130 0.000 2.295 544 V HA -0.237 3.888 4.120 0.009 0.000 0.246 544 V C 2.090 178.246 176.094 0.103 0.000 1.049 544 V CA 2.267 64.659 62.300 0.154 0.000 1.024 544 V CB -0.787 31.188 31.823 0.254 0.000 0.648 544 V HN 0.503 nan 8.190 nan 0.000 0.447 545 D N 0.209 120.657 120.400 0.079 0.000 2.219 545 D HA -0.108 4.537 4.640 0.009 0.000 0.205 545 D C 1.716 178.043 176.300 0.045 0.000 0.970 545 D CA 0.912 54.941 54.000 0.049 0.000 0.851 545 D CB -0.319 40.502 40.800 0.034 0.000 0.943 545 D HN 0.381 nan 8.370 nan 0.000 0.488 546 N N -0.101 118.630 118.700 0.051 0.000 2.398 546 N HA 0.071 4.816 4.740 0.009 0.000 0.188 546 N C 0.944 176.483 175.510 0.049 0.000 1.122 546 N CA 0.635 53.712 53.050 0.045 0.000 0.866 546 N CB 0.676 39.190 38.487 0.045 0.000 0.970 546 N HN 0.160 nan 8.380 nan 0.000 0.462 547 G N 0.444 109.279 108.800 0.059 0.000 2.225 547 G HA2 -0.255 3.711 3.960 0.009 0.000 0.264 547 G HA3 -0.255 3.711 3.960 0.009 0.000 0.264 547 G C 0.246 175.184 174.900 0.064 0.000 1.060 547 G CA 0.222 45.359 45.100 0.061 0.000 0.833 547 G HN 0.564 nan 8.290 nan 0.000 0.498 548 A N 0.143 123.007 122.820 0.074 0.000 2.540 548 A HA 0.572 4.897 4.320 0.009 0.000 0.239 548 A C -0.622 177.008 177.584 0.077 0.000 1.061 548 A CA -0.115 51.966 52.037 0.075 0.000 0.758 548 A CB 0.078 19.129 19.000 0.086 0.000 0.991 548 A HN 0.362 nan 8.150 nan 0.000 0.502 549 P HA 0.238 nan 4.420 nan 0.000 0.272 549 P C -0.335 177.013 177.300 0.081 0.000 1.230 549 P CA -0.255 62.886 63.100 0.069 0.000 0.788 549 P CB 0.375 32.110 31.700 0.058 0.000 0.949 550 I N 2.263 122.880 120.570 0.080 0.000 2.556 550 I HA -0.002 4.173 4.170 0.009 0.000 0.284 550 I C 1.047 177.213 176.117 0.083 0.000 1.114 550 I CA -0.085 61.268 61.300 0.088 0.000 1.418 550 I CB 0.168 38.220 38.000 0.086 0.000 1.394 550 I HN 0.323 nan 8.210 nan 0.000 0.552 551 N N 6.983 125.741 118.700 0.096 0.000 2.466 551 N HA -0.004 4.741 4.740 0.009 0.000 0.263 551 N C 0.917 176.468 175.510 0.068 0.000 1.178 551 N CA -0.026 53.081 53.050 0.095 0.000 0.983 551 N CB 0.749 39.319 38.487 0.137 0.000 1.331 551 N HN 0.471 nan 8.380 nan 0.000 0.500 552 Q N 1.643 121.475 119.800 0.054 0.000 2.135 552 Q HA -0.167 4.178 4.340 0.009 0.000 0.204 552 Q C 0.796 176.810 176.000 0.023 0.000 0.981 552 Q CA 1.311 57.135 55.803 0.036 0.000 0.856 552 Q CB -0.025 28.733 28.738 0.033 0.000 0.902 552 Q HN 0.682 nan 8.270 nan 0.000 0.425 553 D N 0.357 120.777 120.400 0.032 0.000 2.144 553 D HA -0.106 4.539 4.640 0.009 0.000 0.199 553 D C 1.981 178.288 176.300 0.012 0.000 0.984 553 D CA 0.468 54.483 54.000 0.025 0.000 0.834 553 D CB 0.136 40.959 40.800 0.039 0.000 0.955 553 D HN 0.176 nan 8.370 nan 0.000 0.465 554 L N 0.929 122.161 121.223 0.015 0.000 2.017 554 L HA -0.185 4.161 4.340 0.009 0.000 0.208 554 L C 2.385 179.221 176.870 -0.057 0.000 1.073 554 L CA 0.862 55.678 54.840 -0.040 0.000 0.745 554 L CB -0.184 41.861 42.059 -0.024 0.000 0.894 554 L HN 0.041 nan 8.230 nan 0.000 0.432 555 I N -0.717 119.820 120.570 -0.056 0.000 2.179 555 I HA -0.276 3.899 4.170 0.009 0.000 0.242 555 I C 2.856 178.929 176.117 -0.074 0.000 1.088 555 I CA 1.487 62.718 61.300 -0.114 0.000 1.357 555 I CB -1.495 36.465 38.000 -0.067 0.000 1.051 555 I HN 0.257 nan 8.210 nan 0.000 0.409 556 S N 1.380 117.053 115.700 -0.046 0.000 2.359 556 S HA -0.205 4.270 4.470 0.009 0.000 0.224 556 S C 1.812 176.384 174.600 -0.047 0.000 1.035 556 S CA 1.830 60.002 58.200 -0.047 0.000 1.018 556 S CB -0.234 62.953 63.200 -0.023 0.000 0.876 556 S HN 0.434 nan 8.310 nan 0.000 0.448 557 N N 0.587 119.274 118.700 -0.021 0.000 2.223 557 N HA -0.048 4.698 4.740 0.009 0.000 0.185 557 N C 1.360 176.886 175.510 0.027 0.000 1.016 557 N CA 1.159 54.208 53.050 -0.002 0.000 0.863 557 N CB -0.730 37.761 38.487 0.006 0.000 0.983 557 N HN 0.577 nan 8.380 nan 0.000 0.429 558 F N 1.642 121.517 119.950 -0.125 0.000 2.146 558 F HA 0.003 4.535 4.527 0.009 0.000 0.298 558 F C 1.886 177.665 175.800 -0.036 0.000 1.096 558 F CA 1.007 58.953 58.000 -0.090 0.000 1.275 558 F CB -0.478 38.290 39.000 -0.387 0.000 1.008 558 F HN -0.078 nan 8.300 nan 0.000 0.480 559 L N 0.120 121.097 121.223 -0.411 0.000 2.131 559 L HA -0.169 4.176 4.340 0.009 0.000 0.210 559 L C 2.342 179.029 176.870 -0.304 0.000 1.092 559 L CA 1.554 56.078 54.840 -0.527 0.000 0.759 559 L CB -0.842 41.011 42.059 -0.344 0.000 0.903 559 L HN 0.381 nan 8.230 nan 0.000 0.435 560 S N -2.926 112.683 115.700 -0.152 0.000 2.540 560 S HA 0.024 4.500 4.470 0.009 0.000 0.218 560 S C 0.612 175.200 174.600 -0.019 0.000 0.977 560 S CA -0.596 57.560 58.200 -0.074 0.000 0.918 560 S CB -0.281 62.886 63.200 -0.054 0.000 0.806 560 S HN 0.243 nan 8.310 nan 0.000 0.496 561 D N 3.942 124.343 120.400 0.001 0.000 2.531 561 D HA 0.044 4.690 4.640 0.009 0.000 0.239 561 D C -1.217 175.048 176.300 -0.058 0.000 1.144 561 D CA -0.903 53.082 54.000 -0.025 0.000 0.869 561 D CB 1.377 42.124 40.800 -0.089 0.000 1.160 561 D HN 0.149 nan 8.370 nan 0.000 0.484 562 P HA -0.122 nan 4.420 nan 0.000 0.228 562 P C 1.495 178.691 177.300 -0.173 0.000 1.151 562 P CA 0.215 63.276 63.100 -0.065 0.000 0.770 562 P CB 0.387 32.088 31.700 0.001 0.000 0.786 563 V N 0.225 120.025 119.914 -0.190 0.000 2.626 563 V HA -0.204 3.921 4.120 0.009 0.000 0.252 563 V C 2.466 178.409 176.094 -0.252 0.000 1.067 563 V CA 1.718 63.881 62.300 -0.230 0.000 1.081 563 V CB -1.174 30.605 31.823 -0.073 0.000 0.686 563 V HN 0.155 nan 8.190 nan 0.000 0.468 564 H N -0.114 118.913 119.070 -0.072 0.000 2.321 564 H HA -0.157 4.405 4.556 0.009 0.000 0.300 564 H C 2.299 177.574 175.328 -0.088 0.000 1.087 564 H CA 2.002 58.004 56.048 -0.076 0.000 1.319 564 H CB -0.238 29.451 29.762 -0.120 0.000 1.379 564 H HN 0.559 nan 8.280 nan 0.000 0.501 565 E N 0.794 120.991 120.200 -0.006 0.000 2.106 565 E HA -0.111 4.244 4.350 0.009 0.000 0.192 565 E C 2.348 178.887 176.600 -0.101 0.000 0.984 565 E CA 0.755 57.123 56.400 -0.053 0.000 0.806 565 E CB 0.080 29.737 29.700 -0.071 0.000 0.750 565 E HN 0.370 nan 8.360 nan 0.000 0.458 566 A N 1.137 123.847 122.820 -0.182 0.000 1.908 566 A HA -0.181 4.144 4.320 0.009 0.000 0.218 566 A C 2.132 179.638 177.584 -0.130 0.000 1.181 566 A CA 1.276 53.169 52.037 -0.240 0.000 0.627 566 A CB -0.606 18.087 19.000 -0.511 0.000 0.818 566 A HN 0.300 nan 8.150 nan 0.000 0.445 567 I N -0.318 120.209 120.570 -0.073 0.000 2.286 567 I HA -0.193 3.982 4.170 0.009 0.000 0.248 567 I C 2.640 178.760 176.117 0.004 0.000 1.115 567 I CA 1.020 62.320 61.300 -0.000 0.000 1.392 567 I CB -0.465 37.567 38.000 0.053 0.000 1.065 567 I HN 0.401 nan 8.210 nan 0.000 0.418 568 G N 0.385 109.179 108.800 -0.009 0.000 2.418 568 G HA2 -0.182 3.783 3.960 0.009 0.000 0.217 568 G HA3 -0.182 3.783 3.960 0.009 0.000 0.217 568 G C 1.701 176.582 174.900 -0.033 0.000 1.158 568 G CA 0.892 45.986 45.100 -0.011 0.000 0.771 568 G HN 0.242 nan 8.290 nan 0.000 0.545 569 V N 0.579 120.455 119.914 -0.062 0.000 2.295 569 V HA -0.232 3.894 4.120 0.009 0.000 0.246 569 V C 3.059 179.094 176.094 -0.098 0.000 1.049 569 V CA 1.831 64.079 62.300 -0.088 0.000 1.024 569 V CB -0.805 30.947 31.823 -0.117 0.000 0.648 569 V HN 0.497 nan 8.190 nan 0.000 0.447 570 C N 0.338 119.587 119.300 -0.085 0.000 2.425 570 C HA -0.095 4.371 4.460 0.009 0.000 0.277 570 C C 3.094 178.100 174.990 0.026 0.000 1.280 570 C CA 0.706 59.685 59.018 -0.065 0.000 1.744 570 C CB -1.421 26.344 27.740 0.043 0.000 1.989 570 C HN 0.638 nan 8.230 nan 0.000 0.491 571 A N -0.128 122.713 122.820 0.035 0.000 1.972 571 A HA -0.253 4.073 4.320 0.009 0.000 0.219 571 A C 2.060 179.664 177.584 0.033 0.000 1.169 571 A CA 1.543 53.612 52.037 0.053 0.000 0.635 571 A CB -0.590 18.436 19.000 0.043 0.000 0.810 571 A HN 0.767 nan 8.150 nan 0.000 0.446 572 Q N -0.675 119.124 119.800 -0.001 0.000 2.226 572 Q HA -0.033 4.312 4.340 0.009 0.000 0.204 572 Q C 1.432 177.431 176.000 -0.001 0.000 0.975 572 Q CA 1.048 56.844 55.803 -0.011 0.000 0.866 572 Q CB -0.253 28.463 28.738 -0.037 0.000 0.915 572 Q HN 0.689 nan 8.270 nan 0.000 0.440 573 L N 0.226 121.450 121.223 0.001 0.000 2.599 573 L HA 0.065 4.411 4.340 0.009 0.000 0.230 573 L C 0.950 177.899 176.870 0.132 0.000 1.141 573 L CA -0.030 54.835 54.840 0.042 0.000 0.877 573 L CB 0.015 42.052 42.059 -0.037 0.000 1.009 573 L HN 0.017 nan 8.230 nan 0.000 0.447 574 R N 1.709 122.274 120.500 0.108 0.000 2.221 574 R HA 0.312 4.658 4.340 0.009 0.000 0.327 574 R C -2.231 174.108 176.300 0.066 0.000 1.033 574 R CA -1.607 54.558 56.100 0.107 0.000 0.887 574 R CB 0.815 31.174 30.300 0.099 0.000 1.057 574 R HN -0.121 nan 8.270 nan 0.000 0.455 575 P HA 0.003 nan 4.420 nan 0.000 0.268 575 P C -0.801 176.515 177.300 0.026 0.000 1.208 575 P CA 0.092 63.212 63.100 0.032 0.000 0.777 575 P CB 0.708 32.423 31.700 0.024 0.000 0.875 576 S N 0.752 116.460 115.700 0.014 0.000 4.120 576 S HA 0.277 4.752 4.470 0.009 0.000 0.196 576 S C -0.211 174.393 174.600 0.007 0.000 1.447 576 S CA -0.266 57.941 58.200 0.012 0.000 0.939 576 S CB -0.675 62.529 63.200 0.007 0.000 1.496 576 S HN 0.145 nan 8.310 nan 0.000 0.460 577 V N 1.938 121.859 119.914 0.011 0.000 2.623 577 V HA 0.392 4.517 4.120 0.009 0.000 0.304 577 V C -1.056 175.046 176.094 0.014 0.000 1.054 577 V CA -1.014 61.289 62.300 0.006 0.000 0.882 577 V CB 2.299 34.121 31.823 -0.001 0.000 1.002 577 V HN 0.329 nan 8.190 nan 0.000 0.424 578 D N 3.331 123.737 120.400 0.010 0.000 2.308 578 D HA 0.435 5.080 4.640 0.009 0.000 0.242 578 D C 0.067 176.373 176.300 0.010 0.000 1.059 578 D CA -0.326 53.682 54.000 0.013 0.000 0.830 578 D CB 2.596 43.400 40.800 0.007 0.000 1.161 578 D HN 0.553 nan 8.370 nan 0.000 0.494 579 I N 1.427 122.009 120.570 0.020 0.000 2.826 579 I HA -0.118 4.058 4.170 0.009 0.000 0.295 579 I C 0.094 176.209 176.117 -0.003 0.000 1.213 579 I CA 0.796 62.106 61.300 0.016 0.000 1.436 579 I CB 0.435 38.470 38.000 0.060 0.000 1.348 579 I HN 0.101 nan 8.210 nan 0.000 0.570 580 S N 6.846 122.542 115.700 -0.006 0.000 2.423 580 S HA 0.560 5.036 4.470 0.009 0.000 0.317 580 S C -0.787 173.857 174.600 0.073 0.000 1.065 580 S CA -0.618 57.593 58.200 0.017 0.000 1.111 580 S CB 0.242 63.451 63.200 0.016 0.000 0.968 580 S HN 0.424 nan 8.310 nan 0.000 0.474 581 V N 4.539 124.476 119.914 0.038 0.000 2.638 581 V HA 0.712 4.837 4.120 0.009 0.000 0.306 581 V C 0.170 176.298 176.094 0.057 0.000 1.052 581 V CA -0.856 61.475 62.300 0.052 0.000 0.885 581 V CB 1.785 33.381 31.823 -0.378 0.000 0.999 581 V HN 0.889 nan 8.190 nan 0.000 0.424 582 T N 0.476 115.091 114.554 0.102 0.000 2.907 582 T HA 0.728 5.084 4.350 0.009 0.000 0.290 582 T C 1.117 175.820 174.700 0.005 0.000 1.066 582 T CA -0.006 62.128 62.100 0.056 0.000 1.012 582 T CB 2.065 70.964 68.868 0.052 0.000 1.184 582 T HN 0.881 nan 8.240 nan 0.000 0.522 583 A N 0.978 123.729 122.820 -0.116 0.000 1.948 583 A HA -0.085 4.240 4.320 0.009 0.000 0.220 583 A C 1.617 179.049 177.584 -0.254 0.000 1.177 583 A CA 2.021 53.863 52.037 -0.324 0.000 0.636 583 A CB -1.109 17.736 19.000 -0.259 0.000 0.815 583 A HN 0.965 nan 8.150 nan 0.000 0.449 584 D N -0.181 120.163 120.400 -0.093 0.000 2.434 584 D HA 0.412 5.057 4.640 0.009 0.000 0.232 584 D C 0.404 176.708 176.300 0.006 0.000 1.166 584 D CA 0.226 54.201 54.000 -0.041 0.000 0.830 584 D CB -0.838 39.951 40.800 -0.018 0.000 0.960 584 D HN 0.391 nan 8.370 nan 0.000 0.497 585 A N 1.408 124.234 122.820 0.009 0.000 2.540 585 A HA 0.159 4.484 4.320 0.009 0.000 0.239 585 A C 1.012 178.503 177.584 -0.157 0.000 1.061 585 A CA 0.196 52.138 52.037 -0.159 0.000 0.758 585 A CB 0.290 18.941 19.000 -0.581 0.000 0.991 585 A HN 0.349 nan 8.150 nan 0.000 0.502 586 D N 1.097 121.471 120.400 -0.044 0.000 2.369 586 D HA -0.001 4.644 4.640 0.009 0.000 0.211 586 D C 0.338 176.699 176.300 0.102 0.000 1.077 586 D CA 0.246 54.280 54.000 0.056 0.000 0.842 586 D CB -0.431 40.449 40.800 0.133 0.000 0.947 586 D HN 0.528 nan 8.370 nan 0.000 0.509 587 F N 0.119 120.136 119.950 0.112 0.000 2.645 587 F HA 0.356 4.889 4.527 0.009 0.000 0.300 587 F C 0.398 176.226 175.800 0.047 0.000 1.115 587 F CA -1.203 56.846 58.000 0.082 0.000 1.355 587 F CB -0.711 38.342 39.000 0.088 0.000 1.026 587 F HN -0.144 nan 8.300 nan 0.000 0.536 588 V N -1.491 118.315 119.914 -0.180 0.000 3.211 588 V HA 0.524 4.649 4.120 0.009 0.000 0.319 588 V C 0.701 176.745 176.094 -0.083 0.000 1.096 588 V CA -1.750 60.442 62.300 -0.179 0.000 1.029 588 V CB 0.845 32.507 31.823 -0.267 0.000 1.137 588 V HN 0.189 nan 8.190 nan 0.000 0.453 589 R N 1.452 121.888 120.500 -0.108 0.000 2.638 589 R HA 0.096 4.442 4.340 0.009 0.000 0.268 589 R C -1.662 174.635 176.300 -0.005 0.000 1.006 589 R CA -0.442 55.619 56.100 -0.065 0.000 1.088 589 R CB -0.021 30.229 30.300 -0.084 0.000 0.950 589 R HN 0.583 nan 8.270 nan 0.000 0.419 590 P HA -0.254 nan 4.420 nan 0.000 0.216 590 P C 0.692 178.012 177.300 0.034 0.000 1.157 590 P CA 1.429 64.560 63.100 0.052 0.000 0.880 590 P CB 0.132 31.879 31.700 0.078 0.000 0.791 591 E N -0.952 119.258 120.200 0.018 0.000 2.516 591 E HA -0.057 4.299 4.350 0.009 0.000 0.199 591 E C 1.026 177.637 176.600 0.018 0.000 1.069 591 E CA 0.801 57.206 56.400 0.010 0.000 0.876 591 E CB -0.651 29.044 29.700 -0.009 0.000 0.843 591 E HN 0.281 nan 8.360 nan 0.000 0.530 592 L N 0.362 121.608 121.223 0.038 0.000 2.766 592 L HA 0.218 4.564 4.340 0.009 0.000 0.242 592 L C 0.764 177.718 176.870 0.141 0.000 1.136 592 L CA -0.047 54.851 54.840 0.097 0.000 0.933 592 L CB 0.169 42.301 42.059 0.121 0.000 1.241 592 L HN -0.137 nan 8.230 nan 0.000 0.522 593 R N 0.579 121.128 120.500 0.082 0.000 2.491 593 R HA 0.309 4.655 4.340 0.009 0.000 0.283 593 R C -0.029 176.288 176.300 0.028 0.000 1.072 593 R CA 0.186 56.327 56.100 0.068 0.000 1.048 593 R CB 0.743 31.072 30.300 0.049 0.000 0.983 593 R HN 0.183 nan 8.270 nan 0.000 0.450 594 Q N 0.480 120.280 119.800 -0.000 0.000 2.528 594 Q HA 0.733 5.078 4.340 0.009 0.000 0.289 594 Q C -1.639 174.344 176.000 -0.029 0.000 1.091 594 Q CA -0.729 55.055 55.803 -0.032 0.000 0.797 594 Q CB 2.516 31.204 28.738 -0.083 0.000 1.466 594 Q HN 0.717 nan 8.270 nan 0.000 0.436 595 A N 0.000 122.803 122.820 -0.029 0.000 2.254 595 A HA 0.000 4.325 4.320 0.009 0.000 0.244 595 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 595 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 595 A HN 0.000 nan 8.150 nan 0.000 0.486