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 3gju_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXLNQSNELN AWDRDHFFHP STHXGTHARG ESPTRIXAGG EGVTVWDNNG DATA SEQUENCE RKSIDAFAGL YCVNVGYGRQ KIADAIATQA KNLAYYHAYV GHGTEASITL DATA SEQUENCE AKXIIDRAPK GXSRVYFGLS GSDANETNIK LIWYYNNVLG RPEKKKIISR DATA SEQUENCE WRGYHGSGVX TGSLTGLDLF HNAFDLPRAP VLHTEAPYYF RRTDRSXSEE DATA SEQUENCE QFSQHCADKL EEXILAEGPE TIAAFIGEPI LGTGGIVPPP AGYWEKIQAV DATA SEQUENCE LKKYDVLLVA DEVVTGFGRL GTXFGSDHYG IKPDLITIAK GLTSAYAPLS DATA SEQUENCE GVIVADRVWQ VLVQGSDKLG SLGHGWTYSA HPICVAAGVA NLELIDEXDL DATA SEQUENCE VTNAGETGAY FRAELAKAVG GHKNVGEVRG DGXLAAVEFV ADKDDRVFFD DATA SEQUENCE ASQKIGPQVA TALAASGVIG RAXPQGDILG FAPPLCLTRE QADIVVSKTA DATA SEQUENCE DAVKSVFA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.943 3.960 -0.028 0.000 0.244 0 G C 0.000 174.899 174.900 -0.001 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 N N 1.032 119.751 118.700 0.033 0.000 2.525 3 N HA 0.126 4.849 4.740 -0.028 0.000 0.271 3 N C 0.123 175.642 175.510 0.016 0.000 1.194 3 N CA -0.118 52.947 53.050 0.024 0.000 0.964 3 N CB 1.570 40.059 38.487 0.005 0.000 1.126 3 N HN 0.260 nan 8.380 nan 0.000 0.452 4 Q N 0.478 120.290 119.800 0.020 0.000 2.159 4 Q HA 0.017 4.340 4.340 -0.028 0.000 0.194 4 Q C 0.423 176.421 176.000 -0.005 0.000 0.968 4 Q CA 0.460 56.274 55.803 0.018 0.000 0.837 4 Q CB -0.111 28.651 28.738 0.039 0.000 0.920 4 Q HN 0.725 nan 8.270 nan 0.000 0.485 5 S N 0.948 116.636 115.700 -0.019 0.000 2.564 5 S HA 0.039 4.492 4.470 -0.028 0.000 0.278 5 S C 0.493 174.994 174.600 -0.166 0.000 1.333 5 S CA -0.332 57.806 58.200 -0.103 0.000 1.048 5 S CB 0.620 63.706 63.200 -0.190 0.000 0.900 5 S HN 0.202 nan 8.310 nan 0.000 0.505 6 N N 2.727 121.314 118.700 -0.188 0.000 2.398 6 N HA 0.086 4.809 4.740 -0.028 0.000 0.188 6 N C 0.543 175.879 175.510 -0.290 0.000 1.122 6 N CA 0.313 53.255 53.050 -0.180 0.000 0.866 6 N CB 0.153 38.569 38.487 -0.117 0.000 0.970 6 N HN 0.736 nan 8.380 nan 0.000 0.462 7 E N -0.572 119.303 120.200 -0.542 0.000 2.548 7 E HA 0.142 4.475 4.350 -0.028 0.000 0.206 7 E C 1.164 177.231 176.600 -0.888 0.000 1.005 7 E CA -0.133 55.772 56.400 -0.826 0.000 0.951 7 E CB 0.454 29.351 29.700 -1.338 0.000 1.035 7 E HN 0.342 nan 8.360 nan 0.000 0.470 8 L N 0.884 121.804 121.223 -0.505 0.000 2.083 8 L HA -0.174 4.149 4.340 -0.028 0.000 0.209 8 L C 2.338 179.182 176.870 -0.045 0.000 1.083 8 L CA 1.064 55.783 54.840 -0.202 0.000 0.752 8 L CB -0.408 41.623 42.059 -0.046 0.000 0.899 8 L HN 0.197 nan 8.230 nan 0.000 0.433 9 N N 0.435 119.085 118.700 -0.083 0.000 2.084 9 N HA -0.166 4.557 4.740 -0.028 0.000 0.190 9 N C 1.823 177.325 175.510 -0.013 0.000 1.030 9 N CA 1.608 54.641 53.050 -0.027 0.000 0.849 9 N CB -0.050 38.403 38.487 -0.056 0.000 1.012 9 N HN 0.263 nan 8.380 nan 0.000 0.423 10 A N -0.083 122.699 122.820 -0.063 0.000 1.877 10 A HA -0.119 4.184 4.320 -0.028 0.000 0.216 10 A C 1.891 179.560 177.584 0.141 0.000 1.186 10 A CA 1.427 53.458 52.037 -0.010 0.000 0.620 10 A CB -1.218 17.760 19.000 -0.036 0.000 0.822 10 A HN 0.514 nan 8.150 nan 0.000 0.443 11 W N 0.279 121.615 121.300 0.060 0.000 2.358 11 W HA -0.097 4.545 4.660 -0.029 0.000 0.303 11 W C 1.975 178.602 176.519 0.180 0.000 1.208 11 W CA 0.964 58.394 57.345 0.143 0.000 1.274 11 W CB -1.284 28.290 29.460 0.190 0.000 1.138 11 W HN 0.525 nan 8.180 nan 0.000 0.515 12 D N -0.051 120.615 120.400 0.443 0.000 2.084 12 D HA -0.165 4.458 4.640 -0.028 0.000 0.194 12 D C 2.141 178.724 176.300 0.471 0.000 0.990 12 D CA 1.735 56.053 54.000 0.531 0.000 0.826 12 D CB -0.124 40.953 40.800 0.461 0.000 0.971 12 D HN 0.044 nan 8.370 nan 0.000 0.453 13 R N -0.217 120.373 120.500 0.150 0.000 2.090 13 R HA -0.048 4.275 4.340 -0.028 0.000 0.228 13 R C 1.583 177.892 176.300 0.015 0.000 1.110 13 R CA 1.301 57.349 56.100 -0.087 0.000 0.973 13 R CB -0.061 30.096 30.300 -0.238 0.000 0.869 13 R HN 0.246 nan 8.270 nan 0.000 0.440 14 D N -0.944 119.424 120.400 -0.053 0.000 2.289 14 D HA -0.050 4.573 4.640 -0.028 0.000 0.207 14 D C 1.234 177.352 176.300 -0.303 0.000 0.966 14 D CA 1.135 54.974 54.000 -0.269 0.000 0.868 14 D CB 0.211 40.681 40.800 -0.549 0.000 0.943 14 D HN 0.364 nan 8.370 nan 0.000 0.514 15 H N -2.150 117.059 119.070 0.232 0.000 3.622 15 H HA 0.106 4.645 4.556 -0.028 0.000 0.259 15 H C -0.246 175.254 175.328 0.286 0.000 1.145 15 H CA -0.386 55.780 56.048 0.196 0.000 1.178 15 H CB 0.681 30.508 29.762 0.107 0.000 1.542 15 H HN -0.011 nan 8.280 nan 0.000 0.586 16 F N 2.777 122.897 119.950 0.282 0.000 2.371 16 F HA 0.282 4.792 4.527 -0.028 0.000 0.363 16 F C -0.718 175.234 175.800 0.252 0.000 1.122 16 F CA -1.954 56.156 58.000 0.183 0.000 1.129 16 F CB 0.253 39.312 39.000 0.099 0.000 1.173 16 F HN -0.142 nan 8.300 nan 0.000 0.489 17 F N 7.516 127.699 119.950 0.388 0.000 2.377 17 F HA 0.273 4.783 4.527 -0.029 0.000 0.360 17 F C 0.203 176.044 175.800 0.070 0.000 1.147 17 F CA -0.883 57.231 58.000 0.190 0.000 1.170 17 F CB -0.538 38.563 39.000 0.169 0.000 1.339 17 F HN 0.415 nan 8.300 nan 0.000 0.552 18 H N 6.460 125.534 119.070 0.008 0.000 2.732 18 H HA 0.169 4.708 4.556 -0.028 0.000 0.351 18 H C -1.855 173.403 175.328 -0.118 0.000 1.090 18 H CA -1.069 54.798 56.048 -0.302 0.000 1.431 18 H CB 0.775 30.189 29.762 -0.581 0.000 1.447 18 H HN 0.377 nan 8.280 nan 0.000 0.582 19 P HA -0.070 nan 4.420 nan 0.000 0.269 19 P C -0.196 177.120 177.300 0.028 0.000 1.209 19 P CA -0.089 63.007 63.100 -0.006 0.000 0.776 19 P CB 0.581 32.290 31.700 0.016 0.000 0.876 20 S N -0.809 114.915 115.700 0.040 0.000 3.550 20 S HA -0.113 4.340 4.470 -0.028 0.000 0.372 20 S C 0.175 174.776 174.600 0.002 0.000 0.966 20 S CA 1.182 59.398 58.200 0.027 0.000 1.229 20 S CB -2.076 61.146 63.200 0.037 0.000 0.917 20 S HN 0.787 nan 8.310 nan 0.000 0.496 21 T N 0.673 115.243 114.554 0.026 0.000 2.903 21 T HA 0.438 4.771 4.350 -0.028 0.000 0.299 21 T C -0.171 174.582 174.700 0.088 0.000 1.093 21 T CA -0.734 61.370 62.100 0.006 0.000 1.002 21 T CB 1.608 70.405 68.868 -0.118 0.000 1.127 21 T HN 0.414 nan 8.240 nan 0.000 0.488 25 T N -0.851 113.688 114.554 -0.025 0.000 2.788 25 T HA -0.144 4.189 4.350 -0.028 0.000 0.268 25 T C 1.952 176.621 174.700 -0.051 0.000 1.044 25 T CA 2.115 64.110 62.100 -0.176 0.000 1.139 25 T CB -0.459 68.182 68.868 -0.378 0.000 0.867 25 T HN 0.379 nan 8.240 nan 0.000 0.454 26 H N 1.998 121.042 119.070 -0.042 0.000 2.293 26 H HA 0.233 4.772 4.556 -0.028 0.000 0.300 26 H C 2.478 177.794 175.328 -0.019 0.000 1.082 26 H CA 1.828 57.850 56.048 -0.045 0.000 1.308 26 H CB -0.803 28.934 29.762 -0.041 0.000 1.375 26 H HN 0.448 nan 8.280 nan 0.000 0.495 27 A N 0.743 123.558 122.820 -0.010 0.000 1.940 27 A HA -0.152 4.151 4.320 -0.028 0.000 0.219 27 A C 2.296 179.819 177.584 -0.101 0.000 1.176 27 A CA 1.726 53.729 52.037 -0.057 0.000 0.631 27 A CB -0.348 18.658 19.000 0.011 0.000 0.814 27 A HN 0.502 nan 8.150 nan 0.000 0.446 28 R N -1.631 118.820 120.500 -0.081 0.000 2.310 28 R HA 0.197 4.520 4.340 -0.028 0.000 0.202 28 R C 1.127 177.369 176.300 -0.097 0.000 0.933 28 R CA 0.522 56.577 56.100 -0.076 0.000 1.054 28 R CB -0.023 30.243 30.300 -0.056 0.000 0.985 28 R HN 0.709 nan 8.270 nan 0.000 0.489 29 G N 1.404 110.122 108.800 -0.135 0.000 2.137 29 G HA2 -0.289 3.654 3.960 -0.028 0.000 0.237 29 G HA3 -0.289 3.654 3.960 -0.028 0.000 0.237 29 G C 0.422 175.257 174.900 -0.107 0.000 1.002 29 G CA 0.422 45.443 45.100 -0.132 0.000 0.702 29 G HN 0.427 nan 8.290 nan 0.000 0.515 30 E N -0.052 120.083 120.200 -0.109 0.000 2.166 30 E HA 0.167 4.500 4.350 -0.028 0.000 0.192 30 E C 1.558 178.096 176.600 -0.104 0.000 0.967 30 E CA 0.761 57.098 56.400 -0.104 0.000 0.840 30 E CB 0.181 29.809 29.700 -0.120 0.000 0.795 30 E HN 0.658 nan 8.360 nan 0.000 0.470 31 S N 1.819 117.457 115.700 -0.104 0.000 2.578 31 S HA 0.405 4.858 4.470 -0.028 0.000 0.283 31 S C -2.270 172.292 174.600 -0.062 0.000 1.195 31 S CA -1.625 56.526 58.200 -0.082 0.000 1.050 31 S CB 1.207 64.364 63.200 -0.071 0.000 1.012 31 S HN -0.131 nan 8.310 nan 0.000 0.511 32 P HA 0.325 nan 4.420 nan 0.000 0.274 32 P C -0.308 176.973 177.300 -0.032 0.000 1.246 32 P CA -0.251 62.822 63.100 -0.046 0.000 0.795 32 P CB 0.571 32.244 31.700 -0.046 0.000 1.006 33 T N -1.823 112.720 114.554 -0.019 0.000 2.916 33 T HA 0.660 4.993 4.350 -0.028 0.000 0.292 33 T C -0.594 174.107 174.700 0.003 0.000 1.055 33 T CA -1.000 61.098 62.100 -0.003 0.000 1.009 33 T CB 2.060 70.960 68.868 0.054 0.000 1.118 33 T HN 0.480 nan 8.240 nan 0.000 0.497 34 R N 1.513 122.019 120.500 0.011 0.000 2.514 34 R HA 0.627 4.950 4.340 -0.028 0.000 0.296 34 R C -0.921 175.412 176.300 0.055 0.000 1.012 34 R CA -0.669 55.445 56.100 0.023 0.000 0.897 34 R CB 1.120 31.422 30.300 0.003 0.000 1.184 34 R HN 0.748 nan 8.270 nan 0.000 0.440 38 G N -1.739 106.636 108.800 -0.708 0.000 2.550 38 G HA2 0.706 4.649 3.960 -0.028 0.000 0.293 38 G HA3 0.706 4.649 3.960 -0.028 0.000 0.293 38 G C -0.458 173.371 174.900 -1.784 0.000 1.402 38 G CA 0.054 44.498 45.100 -1.093 0.000 0.784 38 G HN 1.778 nan 8.290 nan 0.000 0.482 39 G N -1.065 106.806 108.800 -1.549 0.000 2.519 39 G HA2 0.565 4.508 3.960 -0.028 0.000 0.292 39 G HA3 0.565 4.508 3.960 -0.028 0.000 0.292 39 G C -2.105 172.566 174.900 -0.382 0.000 1.507 39 G CA -0.243 44.141 45.100 -1.193 0.000 0.806 39 G HN 0.655 nan 8.290 nan 0.000 0.523 40 E N 0.047 120.214 120.200 -0.054 0.000 2.311 40 E HA 0.542 4.875 4.350 -0.028 0.000 0.281 40 E C 0.720 177.431 176.600 0.184 0.000 0.905 40 E CA 0.684 57.184 56.400 0.166 0.000 0.778 40 E CB 1.415 31.277 29.700 0.269 0.000 1.240 40 E HN 2.079 nan 8.360 nan 0.000 0.410 41 G N 3.012 111.929 108.800 0.195 0.000 2.557 41 G HA2 -0.352 3.591 3.960 -0.028 0.000 0.292 41 G HA3 -0.352 3.591 3.960 -0.028 0.000 0.292 41 G C 0.788 175.814 174.900 0.210 0.000 1.162 41 G CA 1.295 46.491 45.100 0.159 0.000 0.964 41 G HN 1.202 nan 8.290 nan 0.000 0.541 42 V N -1.531 118.475 119.914 0.155 0.000 3.621 42 V HA 0.558 4.661 4.120 -0.028 0.000 0.285 42 V C 0.802 176.961 176.094 0.109 0.000 1.346 42 V CA 1.308 63.703 62.300 0.158 0.000 1.104 42 V CB 0.206 32.075 31.823 0.077 0.000 0.913 42 V HN 0.859 nan 8.190 nan 0.000 0.432 43 T N 2.883 117.482 114.554 0.076 0.000 2.795 43 T HA 0.694 5.027 4.350 -0.028 0.000 0.282 43 T C -0.249 174.345 174.700 -0.176 0.000 0.980 43 T CA -0.047 62.077 62.100 0.041 0.000 1.012 43 T CB 1.759 70.732 68.868 0.176 0.000 0.936 43 T HN 0.631 nan 8.240 nan 0.000 0.457 44 V N 0.591 120.366 119.914 -0.231 0.000 2.960 44 V HA 1.020 5.123 4.120 -0.028 0.000 0.315 44 V C -1.465 174.587 176.094 -0.070 0.000 1.087 44 V CA -1.386 60.622 62.300 -0.487 0.000 0.982 44 V CB 1.609 33.069 31.823 -0.604 0.000 1.039 44 V HN 1.064 nan 8.190 nan 0.000 0.437 45 W N 1.623 122.831 121.300 -0.153 0.000 3.118 45 W HA 0.843 5.486 4.660 -0.029 0.000 0.328 45 W C -1.026 175.455 176.519 -0.064 0.000 1.239 45 W CA -0.601 56.692 57.345 -0.087 0.000 1.176 45 W CB 0.548 29.970 29.460 -0.064 0.000 1.433 45 W HN 0.848 nan 8.180 nan 0.000 0.562 46 D N -0.102 120.425 120.400 0.212 0.000 2.529 46 D HA 0.195 4.818 4.640 -0.028 0.000 0.273 46 D C 0.927 177.332 176.300 0.175 0.000 1.197 46 D CA -0.493 53.579 54.000 0.120 0.000 1.070 46 D CB 0.429 41.271 40.800 0.070 0.000 1.134 46 D HN 0.456 nan 8.370 nan 0.000 0.590 47 N N -0.287 118.479 118.700 0.110 0.000 2.521 47 N HA -0.113 4.610 4.740 -0.028 0.000 0.188 47 N C 0.098 175.653 175.510 0.075 0.000 1.146 47 N CA 0.288 53.400 53.050 0.103 0.000 0.893 47 N CB -0.507 38.023 38.487 0.072 0.000 0.975 47 N HN 0.273 nan 8.380 nan 0.000 0.451 48 N N 0.166 118.905 118.700 0.065 0.000 2.422 48 N HA 0.085 4.808 4.740 -0.028 0.000 0.181 48 N C 0.961 176.488 175.510 0.029 0.000 1.080 48 N CA 0.969 54.041 53.050 0.036 0.000 0.893 48 N CB 0.139 38.639 38.487 0.022 0.000 0.973 48 N HN 0.535 nan 8.380 nan 0.000 0.456 49 G N 1.005 109.844 108.800 0.065 0.000 2.141 49 G HA2 -0.300 3.643 3.960 -0.028 0.000 0.242 49 G HA3 -0.300 3.643 3.960 -0.028 0.000 0.242 49 G C 0.149 175.052 174.900 0.006 0.000 0.982 49 G CA -0.150 44.952 45.100 0.003 0.000 0.662 49 G HN 0.407 nan 8.290 nan 0.000 0.527 50 R N 0.895 121.432 120.500 0.062 0.000 2.347 50 R HA 0.421 4.744 4.340 -0.028 0.000 0.304 50 R C 0.205 176.577 176.300 0.119 0.000 1.072 50 R CA -0.065 56.068 56.100 0.055 0.000 0.980 50 R CB 0.246 30.571 30.300 0.042 0.000 0.986 50 R HN 0.274 nan 8.270 nan 0.000 0.448 51 K N 1.909 122.361 120.400 0.088 0.000 2.110 51 K HA 0.315 4.618 4.320 -0.028 0.000 0.263 51 K C -0.789 175.862 176.600 0.086 0.000 0.975 51 K CA -0.483 55.886 56.287 0.136 0.000 0.895 51 K CB 1.877 34.432 32.500 0.091 0.000 1.060 51 K HN 0.497 nan 8.250 nan 0.000 0.448 52 S N 1.417 117.167 115.700 0.084 0.000 2.540 52 S HA 0.407 4.860 4.470 -0.028 0.000 0.275 52 S C -0.439 174.189 174.600 0.047 0.000 1.123 52 S CA -0.802 57.429 58.200 0.051 0.000 0.907 52 S CB 1.059 64.278 63.200 0.033 0.000 1.081 52 S HN 0.410 nan 8.310 nan 0.000 0.476 53 I N 2.446 123.047 120.570 0.052 0.000 2.452 53 I HA 0.091 4.244 4.170 -0.028 0.000 0.287 53 I C -0.042 176.117 176.117 0.070 0.000 1.079 53 I CA -0.028 61.304 61.300 0.054 0.000 1.387 53 I CB 0.324 38.353 38.000 0.048 0.000 1.404 53 I HN 0.522 nan 8.210 nan 0.000 0.522 54 D N 6.578 127.023 120.400 0.075 0.000 2.468 54 D HA 0.274 4.897 4.640 -0.028 0.000 0.218 54 D C 0.690 177.083 176.300 0.154 0.000 1.155 54 D CA -0.243 53.831 54.000 0.124 0.000 0.924 54 D CB 1.141 42.031 40.800 0.150 0.000 1.029 54 D HN 0.600 nan 8.370 nan 0.000 0.515 55 A N 3.189 126.122 122.820 0.189 0.000 2.276 55 A HA 0.075 4.378 4.320 -0.028 0.000 0.212 55 A C 0.904 178.683 177.584 0.326 0.000 1.230 55 A CA -0.109 52.058 52.037 0.218 0.000 0.844 55 A CB -0.517 18.651 19.000 0.280 0.000 0.860 55 A HN 0.540 nan 8.150 nan 0.000 0.486 56 F N -0.974 119.027 119.950 0.086 0.000 2.706 56 F HA 0.441 4.951 4.527 -0.029 0.000 0.313 56 F C 1.320 177.100 175.800 -0.033 0.000 1.096 56 F CA 0.057 58.051 58.000 -0.010 0.000 1.219 56 F CB 0.468 39.405 39.000 -0.104 0.000 1.051 56 F HN 0.324 nan 8.300 nan 0.000 0.568 57 A N 0.567 123.430 122.820 0.071 0.000 2.560 57 A HA 0.057 4.360 4.320 -0.028 0.000 0.299 57 A C 1.618 179.218 177.584 0.026 0.000 1.484 57 A CA 1.238 53.287 52.037 0.021 0.000 0.749 57 A CB -1.938 17.016 19.000 -0.077 0.000 1.072 57 A HN 1.615 nan 8.150 nan 0.000 0.426 58 G N -1.584 107.307 108.800 0.152 0.000 2.950 58 G HA2 -0.216 3.727 3.960 -0.028 0.000 0.299 58 G HA3 -0.216 3.727 3.960 -0.028 0.000 0.299 58 G C 0.192 175.185 174.900 0.155 0.000 1.310 58 G CA 0.348 45.529 45.100 0.134 0.000 0.994 58 G HN 1.625 nan 8.290 nan 0.000 0.575 59 L N 0.493 121.784 121.223 0.112 0.000 2.488 59 L HA 0.495 4.818 4.340 -0.028 0.000 0.250 59 L C -0.195 176.754 176.870 0.132 0.000 1.280 59 L CA -0.693 54.231 54.840 0.139 0.000 0.929 59 L CB 0.626 42.797 42.059 0.188 0.000 1.200 59 L HN 0.709 nan 8.230 nan 0.000 0.495 60 Y N -0.494 119.723 120.300 -0.138 0.000 3.491 60 Y HA -0.342 4.190 4.550 -0.029 0.000 0.215 60 Y C 1.351 177.187 175.900 -0.106 0.000 1.219 60 Y CA 0.634 58.598 58.100 -0.227 0.000 1.485 60 Y CB -2.585 35.762 38.460 -0.188 0.000 1.450 60 Y HN 0.751 nan 8.280 nan 0.000 0.603 61 C N -6.151 113.168 119.300 0.032 0.000 4.049 61 C HA 0.510 4.953 4.460 -0.028 0.000 0.493 61 C C 0.853 175.811 174.990 -0.054 0.000 1.535 61 C CA 0.121 59.148 59.018 0.015 0.000 2.218 61 C CB -0.326 27.439 27.740 0.042 0.000 3.323 61 C HN 0.142 nan 8.230 nan 0.000 0.654 62 V N 4.406 124.238 119.914 -0.136 0.000 2.008 62 V HA 0.170 4.273 4.120 -0.028 0.000 0.262 62 V C 0.784 176.775 176.094 -0.172 0.000 1.580 62 V CA 0.632 62.773 62.300 -0.265 0.000 1.515 62 V CB -1.019 30.403 31.823 -0.669 0.000 1.474 62 V HN 0.465 nan 8.190 nan 0.000 0.504 63 N N 2.080 120.738 118.700 -0.071 0.000 2.216 63 N HA -0.106 4.617 4.740 -0.028 0.000 0.183 63 N C 1.870 177.358 175.510 -0.036 0.000 1.017 63 N CA 1.405 54.428 53.050 -0.045 0.000 0.861 63 N CB -0.073 38.404 38.487 -0.017 0.000 0.986 63 N HN 0.624 nan 8.380 nan 0.000 0.428 64 V N -2.937 116.965 119.914 -0.020 0.000 3.510 64 V HA 0.363 4.466 4.120 -0.028 0.000 0.270 64 V C 1.021 177.113 176.094 -0.004 0.000 1.201 64 V CA 0.348 62.637 62.300 -0.018 0.000 1.166 64 V CB -1.206 30.591 31.823 -0.043 0.000 0.825 64 V HN 0.298 nan 8.190 nan 0.000 0.484 65 G N -0.699 108.079 108.800 -0.037 0.000 2.710 65 G HA2 -0.189 3.754 3.960 -0.028 0.000 0.668 65 G HA3 -0.189 3.754 3.960 -0.028 0.000 0.668 65 G C -0.783 174.093 174.900 -0.040 0.000 1.320 65 G CA -0.281 44.797 45.100 -0.036 0.000 0.860 65 G HN 0.460 nan 8.290 nan 0.000 0.538 66 Y N 0.293 120.624 120.300 0.052 0.000 2.307 66 Y HA 0.435 4.968 4.550 -0.029 0.000 0.324 66 Y C 1.578 177.531 175.900 0.087 0.000 1.238 66 Y CA 1.136 59.249 58.100 0.022 0.000 1.280 66 Y CB 1.576 39.978 38.460 -0.096 0.000 1.248 66 Y HN 2.104 nan 8.280 nan 0.000 0.508 67 G N 1.735 110.699 108.800 0.274 0.000 2.198 67 G HA2 -0.254 3.689 3.960 -0.028 0.000 0.257 67 G HA3 -0.254 3.689 3.960 -0.028 0.000 0.257 67 G C -0.301 174.706 174.900 0.179 0.000 1.042 67 G CA -0.671 44.552 45.100 0.205 0.000 0.791 67 G HN 0.352 nan 8.290 nan 0.000 0.502 68 R N 0.280 120.903 120.500 0.204 0.000 2.272 68 R HA 0.271 4.594 4.340 -0.028 0.000 0.334 68 R C 1.337 177.613 176.300 -0.040 0.000 1.117 68 R CA -0.469 55.639 56.100 0.014 0.000 0.966 68 R CB 0.827 31.049 30.300 -0.132 0.000 1.049 68 R HN 0.346 nan 8.270 nan 0.000 0.477 69 Q N 1.726 121.525 119.800 -0.002 0.000 2.297 69 Q HA -0.115 4.208 4.340 -0.028 0.000 0.204 69 Q C 1.552 177.522 176.000 -0.049 0.000 0.962 69 Q CA 0.849 56.651 55.803 -0.002 0.000 0.879 69 Q CB 0.088 28.838 28.738 0.019 0.000 0.947 69 Q HN 0.481 nan 8.270 nan 0.000 0.462 70 K N 0.885 121.237 120.400 -0.081 0.000 2.074 70 K HA -0.146 4.157 4.320 -0.028 0.000 0.209 70 K C 1.939 178.454 176.600 -0.143 0.000 1.048 70 K CA 1.172 57.398 56.287 -0.100 0.000 0.926 70 K CB -0.060 32.378 32.500 -0.104 0.000 0.713 70 K HN 0.167 nan 8.250 nan 0.000 0.444 71 I N 0.488 120.907 120.570 -0.252 0.000 2.333 71 I HA -0.161 3.992 4.170 -0.028 0.000 0.246 71 I C 2.529 178.547 176.117 -0.165 0.000 1.106 71 I CA 0.855 61.966 61.300 -0.314 0.000 1.411 71 I CB -0.398 37.160 38.000 -0.738 0.000 1.082 71 I HN 0.208 nan 8.210 nan 0.000 0.420 72 A N 0.850 123.617 122.820 -0.088 0.000 1.908 72 A HA -0.257 4.046 4.320 -0.028 0.000 0.218 72 A C 1.922 179.507 177.584 0.002 0.000 1.181 72 A CA 2.217 54.274 52.037 0.032 0.000 0.627 72 A CB -0.619 18.433 19.000 0.086 0.000 0.818 72 A HN 0.341 nan 8.150 nan 0.000 0.445 73 D N -0.129 120.259 120.400 -0.020 0.000 2.144 73 D HA -0.010 4.613 4.640 -0.028 0.000 0.200 73 D C 2.212 178.497 176.300 -0.026 0.000 0.978 73 D CA 1.401 55.390 54.000 -0.018 0.000 0.833 73 D CB -0.393 40.394 40.800 -0.022 0.000 0.961 73 D HN 0.433 nan 8.370 nan 0.000 0.470 74 A N 0.559 123.352 122.820 -0.044 0.000 1.902 74 A HA -0.122 4.181 4.320 -0.028 0.000 0.217 74 A C 2.347 179.913 177.584 -0.030 0.000 1.181 74 A CA 0.813 52.822 52.037 -0.046 0.000 0.623 74 A CB -0.655 18.303 19.000 -0.070 0.000 0.818 74 A HN 0.185 nan 8.150 nan 0.000 0.443 75 I N -0.239 120.318 120.570 -0.021 0.000 2.179 75 I HA -0.290 3.863 4.170 -0.028 0.000 0.242 75 I C 2.995 179.115 176.117 0.005 0.000 1.088 75 I CA 1.113 62.412 61.300 -0.002 0.000 1.357 75 I CB -0.343 37.667 38.000 0.016 0.000 1.051 75 I HN 0.358 nan 8.210 nan 0.000 0.409 76 A N 0.232 123.054 122.820 0.004 0.000 1.877 76 A HA -0.217 4.086 4.320 -0.028 0.000 0.216 76 A C 2.388 179.974 177.584 0.002 0.000 1.186 76 A CA 2.520 54.560 52.037 0.006 0.000 0.620 76 A CB -1.152 17.852 19.000 0.007 0.000 0.822 76 A HN 0.386 nan 8.150 nan 0.000 0.443 77 T N -0.614 113.937 114.554 -0.005 0.000 2.684 77 T HA -0.188 4.145 4.350 -0.028 0.000 0.267 77 T C 2.145 176.840 174.700 -0.008 0.000 1.036 77 T CA 1.876 63.971 62.100 -0.009 0.000 1.148 77 T CB -0.246 68.612 68.868 -0.016 0.000 0.863 77 T HN 0.566 nan 8.240 nan 0.000 0.436 78 Q N 1.139 120.933 119.800 -0.009 0.000 2.079 78 Q HA 0.092 4.415 4.340 -0.028 0.000 0.200 78 Q C 2.321 178.326 176.000 0.008 0.000 0.974 78 Q CA 1.724 57.523 55.803 -0.007 0.000 0.840 78 Q CB -0.731 28.001 28.738 -0.010 0.000 0.898 78 Q HN 0.490 nan 8.270 nan 0.000 0.430 79 A N -0.105 122.726 122.820 0.019 0.000 1.940 79 A HA -0.227 4.076 4.320 -0.028 0.000 0.219 79 A C 2.192 179.789 177.584 0.022 0.000 1.176 79 A CA 1.940 53.996 52.037 0.032 0.000 0.631 79 A CB -0.549 18.468 19.000 0.028 0.000 0.814 79 A HN 0.281 nan 8.150 nan 0.000 0.446 80 K N -0.115 120.292 120.400 0.012 0.000 2.057 80 K HA -0.052 4.251 4.320 -0.028 0.000 0.206 80 K C 1.950 178.553 176.600 0.004 0.000 1.050 80 K CA 1.368 57.659 56.287 0.007 0.000 0.935 80 K CB -0.812 31.690 32.500 0.003 0.000 0.715 80 K HN 0.722 nan 8.250 nan 0.000 0.439 81 N N -0.288 118.411 118.700 -0.002 0.000 2.148 81 N HA 0.044 4.767 4.740 -0.028 0.000 0.186 81 N C 0.206 175.709 175.510 -0.011 0.000 1.031 81 N CA 0.835 53.879 53.050 -0.010 0.000 0.848 81 N CB 0.044 38.521 38.487 -0.018 0.000 1.005 81 N HN 0.175 nan 8.380 nan 0.000 0.427 82 L N -0.427 120.791 121.223 -0.009 0.000 2.727 82 L HA 0.446 4.769 4.340 -0.028 0.000 0.255 82 L C 0.248 177.117 176.870 -0.002 0.000 0.983 82 L CA -0.251 54.584 54.840 -0.008 0.000 0.945 82 L CB 0.608 42.646 42.059 -0.036 0.000 1.242 82 L HN 0.008 nan 8.230 nan 0.000 0.449 83 A N 4.345 127.188 122.820 0.037 0.000 1.930 83 A HA 0.015 4.318 4.320 -0.028 0.000 0.217 83 A C 0.234 177.831 177.584 0.022 0.000 1.175 83 A CA 1.658 53.739 52.037 0.073 0.000 0.627 83 A CB -0.164 18.905 19.000 0.115 0.000 0.815 83 A HN 0.782 nan 8.150 nan 0.000 0.443 84 Y N -2.552 117.680 120.300 -0.113 0.000 2.442 84 Y HA 0.540 5.073 4.550 -0.029 0.000 0.330 84 Y C -1.515 174.378 175.900 -0.012 0.000 1.100 84 Y CA -1.441 56.540 58.100 -0.199 0.000 1.034 84 Y CB 1.019 39.393 38.460 -0.142 0.000 1.285 84 Y HN 0.184 nan 8.280 nan 0.000 0.440 85 Y N 4.407 124.081 120.300 -1.043 0.000 2.625 85 Y HA 0.433 4.966 4.550 -0.028 0.000 0.338 85 Y C -0.772 174.360 175.900 -1.279 0.000 1.123 85 Y CA -0.979 56.490 58.100 -1.052 0.000 1.046 85 Y CB 1.156 39.315 38.460 -0.501 0.000 1.299 85 Y HN 0.858 nan 8.280 nan 0.000 0.464 86 H N 1.012 119.316 119.070 -1.276 0.000 2.603 86 H HA 0.616 5.155 4.556 -0.028 0.000 0.370 86 H C -0.318 174.932 175.328 -0.130 0.000 1.225 86 H CA -0.281 55.406 56.048 -0.602 0.000 1.410 86 H CB 1.031 30.433 29.762 -0.600 0.000 1.495 86 H HN 0.652 nan 8.280 nan 0.000 0.602 87 A N 1.330 124.361 122.820 0.353 0.000 2.574 87 A HA 0.189 4.492 4.320 -0.028 0.000 0.283 87 A C -0.712 177.186 177.584 0.523 0.000 1.270 87 A CA -0.496 51.768 52.037 0.378 0.000 0.945 87 A CB -0.682 18.457 19.000 0.232 0.000 1.127 87 A HN 0.509 nan 8.150 nan 0.000 0.522 88 Y N -0.319 120.206 120.300 0.375 0.000 2.314 88 Y HA 0.277 4.810 4.550 -0.028 0.000 0.334 88 Y C 1.518 177.591 175.900 0.288 0.000 1.266 88 Y CA -0.171 58.016 58.100 0.145 0.000 1.391 88 Y CB 0.655 38.975 38.460 -0.233 0.000 1.306 88 Y HN 0.613 nan 8.280 nan 0.000 0.558 89 V N -0.351 119.751 119.914 0.313 0.000 5.726 89 V HA -0.239 3.864 4.120 -0.028 0.000 0.260 89 V C 0.709 177.028 176.094 0.375 0.000 0.657 89 V CA 0.914 63.393 62.300 0.299 0.000 0.584 89 V CB -2.282 29.708 31.823 0.279 0.000 0.241 89 V HN 1.861 nan 8.190 nan 0.000 0.652 90 G N -0.089 108.874 108.800 0.270 0.000 2.168 90 G HA2 -0.291 3.652 3.960 -0.028 0.000 0.257 90 G HA3 -0.291 3.652 3.960 -0.028 0.000 0.257 90 G C -0.049 174.921 174.900 0.116 0.000 0.997 90 G CA 0.801 46.003 45.100 0.169 0.000 0.708 90 G HN 1.685 nan 8.290 nan 0.000 0.520 91 H N -0.037 119.137 119.070 0.174 0.000 2.505 91 H HA 0.636 5.175 4.556 -0.028 0.000 0.351 91 H C 0.887 176.274 175.328 0.098 0.000 1.151 91 H CA 0.965 57.091 56.048 0.129 0.000 1.339 91 H CB 1.649 31.506 29.762 0.158 0.000 1.483 91 H HN 0.643 nan 8.280 nan 0.000 0.558 92 G N -0.355 108.524 108.800 0.131 0.000 2.619 92 G HA2 0.520 4.463 3.960 -0.028 0.000 0.305 92 G HA3 0.520 4.463 3.960 -0.028 0.000 0.305 92 G C -1.049 173.853 174.900 0.004 0.000 1.330 92 G CA -0.357 44.783 45.100 0.066 0.000 0.789 92 G HN 0.779 nan 8.290 nan 0.000 0.487 93 T N -3.042 111.499 114.554 -0.021 0.000 2.883 93 T HA 0.558 4.891 4.350 -0.028 0.000 0.296 93 T C 0.827 175.504 174.700 -0.038 0.000 1.117 93 T CA 0.080 62.152 62.100 -0.047 0.000 1.006 93 T CB 2.480 71.305 68.868 -0.071 0.000 1.191 93 T HN 0.619 nan 8.240 nan 0.000 0.508 94 E N 0.576 120.751 120.200 -0.042 0.000 2.085 94 E HA -0.155 4.178 4.350 -0.028 0.000 0.194 94 E C 2.231 178.810 176.600 -0.036 0.000 0.994 94 E CA 1.625 58.005 56.400 -0.033 0.000 0.801 94 E CB -0.560 29.120 29.700 -0.034 0.000 0.743 94 E HN 0.755 nan 8.360 nan 0.000 0.453 95 A N 0.611 123.400 122.820 -0.053 0.000 1.902 95 A HA -0.230 4.073 4.320 -0.028 0.000 0.217 95 A C 2.364 179.895 177.584 -0.087 0.000 1.181 95 A CA 2.256 54.251 52.037 -0.069 0.000 0.623 95 A CB -0.845 18.105 19.000 -0.083 0.000 0.818 95 A HN 0.470 nan 8.150 nan 0.000 0.443 96 S N 0.032 115.671 115.700 -0.102 0.000 2.368 96 S HA -0.081 4.372 4.470 -0.028 0.000 0.224 96 S C 1.863 176.496 174.600 0.055 0.000 1.029 96 S CA 1.326 59.450 58.200 -0.127 0.000 0.988 96 S CB -0.751 62.366 63.200 -0.139 0.000 0.838 96 S HN 0.458 nan 8.310 nan 0.000 0.462 97 I N 2.082 122.678 120.570 0.044 0.000 2.226 97 I HA -0.166 3.987 4.170 -0.028 0.000 0.245 97 I C 2.739 178.890 176.117 0.056 0.000 1.100 97 I CA 1.540 62.877 61.300 0.061 0.000 1.374 97 I CB -0.908 37.109 38.000 0.027 0.000 1.057 97 I HN 0.326 nan 8.210 nan 0.000 0.413 98 T N 1.098 115.669 114.554 0.028 0.000 2.708 98 T HA -0.165 4.168 4.350 -0.028 0.000 0.266 98 T C 1.863 176.591 174.700 0.046 0.000 1.037 98 T CA 1.198 63.311 62.100 0.022 0.000 1.146 98 T CB -0.334 68.533 68.868 -0.003 0.000 0.865 98 T HN 0.157 nan 8.240 nan 0.000 0.435 99 L N 1.505 122.762 121.223 0.057 0.000 2.046 99 L HA 0.063 4.386 4.340 -0.028 0.000 0.208 99 L C 2.616 179.617 176.870 0.218 0.000 1.077 99 L CA 1.807 56.712 54.840 0.108 0.000 0.747 99 L CB -1.099 40.990 42.059 0.050 0.000 0.896 99 L HN 0.231 nan 8.230 nan 0.000 0.432 100 A N -0.516 122.475 122.820 0.285 0.000 1.883 100 A HA -0.202 4.101 4.320 -0.028 0.000 0.217 100 A C 1.636 179.264 177.584 0.073 0.000 1.186 100 A CA 1.501 53.641 52.037 0.172 0.000 0.624 100 A CB -0.575 18.491 19.000 0.110 0.000 0.822 100 A HN 0.447 nan 8.150 nan 0.000 0.444 104 I N 1.997 122.607 120.570 0.066 0.000 2.179 104 I HA -0.244 3.909 4.170 -0.028 0.000 0.242 104 I C 2.008 178.123 176.117 -0.003 0.000 1.088 104 I CA 1.916 63.208 61.300 -0.013 0.000 1.357 104 I CB -1.115 36.854 38.000 -0.052 0.000 1.051 104 I HN 0.278 nan 8.210 nan 0.000 0.409 105 D N 0.670 121.090 120.400 0.034 0.000 2.158 105 D HA -0.194 4.429 4.640 -0.028 0.000 0.197 105 D C 2.388 178.724 176.300 0.061 0.000 0.995 105 D CA 1.243 55.266 54.000 0.038 0.000 0.846 105 D CB -0.167 40.663 40.800 0.050 0.000 0.941 105 D HN 0.354 nan 8.370 nan 0.000 0.456 106 R N 0.168 120.749 120.500 0.135 0.000 2.210 106 R HA 0.266 4.589 4.340 -0.028 0.000 0.203 106 R C 0.984 177.375 176.300 0.152 0.000 1.010 106 R CA 0.267 56.499 56.100 0.219 0.000 1.008 106 R CB 0.198 30.736 30.300 0.396 0.000 0.923 106 R HN 0.026 nan 8.270 nan 0.000 0.469 107 A N 2.174 124.931 122.820 -0.105 0.000 2.346 107 A HA 0.315 4.618 4.320 -0.028 0.000 0.252 107 A C -2.137 175.211 177.584 -0.394 0.000 1.089 107 A CA -1.232 50.417 52.037 -0.648 0.000 0.797 107 A CB -0.193 18.461 19.000 -0.576 0.000 1.047 107 A HN -0.065 nan 8.150 nan 0.000 0.494 108 P HA 0.127 nan 4.420 nan 0.000 0.266 108 P C -0.434 176.765 177.300 -0.169 0.000 1.195 108 P CA -0.081 62.874 63.100 -0.241 0.000 0.768 108 P CB 0.321 31.881 31.700 -0.233 0.000 0.838 109 K N 2.689 123.025 120.400 -0.106 0.000 2.511 109 K HA 0.378 4.681 4.320 -0.028 0.000 0.280 109 K C 0.590 177.145 176.600 -0.076 0.000 1.008 109 K CA 1.482 57.723 56.287 -0.078 0.000 1.050 109 K CB -0.674 31.795 32.500 -0.051 0.000 0.889 109 K HN 0.778 nan 8.250 nan 0.000 0.484 113 R N 0.741 121.012 120.500 -0.381 0.000 2.803 113 R HA 0.872 5.194 4.340 -0.028 0.000 0.276 113 R C -1.519 174.616 176.300 -0.276 0.000 0.978 113 R CA -0.423 55.399 56.100 -0.464 0.000 0.939 113 R CB 2.114 31.901 30.300 -0.855 0.000 1.179 113 R HN 0.254 nan 8.270 nan 0.000 0.472 114 V N 2.384 122.129 119.914 -0.283 0.000 2.588 114 V HA 0.389 4.492 4.120 -0.028 0.000 0.304 114 V C -1.444 174.428 176.094 -0.370 0.000 1.042 114 V CA -0.897 61.211 62.300 -0.320 0.000 0.877 114 V CB 1.681 33.228 31.823 -0.460 0.000 0.996 114 V HN 0.686 nan 8.190 nan 0.000 0.425 115 Y N 4.831 124.929 120.300 -0.338 0.000 2.335 115 Y HA 0.727 5.260 4.550 -0.029 0.000 0.338 115 Y C -0.942 174.852 175.900 -0.177 0.000 0.977 115 Y CA -0.962 57.021 58.100 -0.195 0.000 1.114 115 Y CB 1.256 39.705 38.460 -0.019 0.000 1.182 115 Y HN 0.523 nan 8.280 nan 0.000 0.463 116 F N 4.016 123.717 119.950 -0.416 0.000 2.385 116 F HA 0.704 5.214 4.527 -0.028 0.000 0.336 116 F C 0.814 176.587 175.800 -0.044 0.000 1.100 116 F CA 0.031 57.947 58.000 -0.139 0.000 1.116 116 F CB 1.566 40.511 39.000 -0.092 0.000 1.166 116 F HN 0.640 nan 8.300 nan 0.000 0.511 117 G N 1.404 110.433 108.800 0.382 0.000 3.166 117 G HA2 0.483 4.426 3.960 -0.028 0.000 0.267 117 G HA3 0.483 4.426 3.960 -0.028 0.000 0.267 117 G C -0.422 174.584 174.900 0.177 0.000 1.256 117 G CA -0.630 44.680 45.100 0.350 0.000 0.859 117 G HN 0.399 nan 8.290 nan 0.000 0.590 118 L N -0.200 121.036 121.223 0.022 0.000 2.653 118 L HA 0.308 4.631 4.340 -0.028 0.000 0.230 118 L C 1.191 178.052 176.870 -0.015 0.000 1.055 118 L CA 0.833 55.670 54.840 -0.006 0.000 0.880 118 L CB -0.433 41.592 42.059 -0.056 0.000 1.195 118 L HN 0.656 nan 8.230 nan 0.000 0.492 119 S N -1.749 113.928 115.700 -0.038 0.000 2.569 119 S HA 0.604 5.057 4.470 -0.028 0.000 0.280 119 S C 0.921 175.532 174.600 0.019 0.000 1.111 119 S CA -0.031 58.160 58.200 -0.015 0.000 0.887 119 S CB 1.919 65.087 63.200 -0.054 0.000 1.095 119 S HN 0.113 nan 8.310 nan 0.000 0.476 120 G N 1.519 110.343 108.800 0.040 0.000 2.469 120 G HA2 -0.167 3.776 3.960 -0.028 0.000 0.220 120 G HA3 -0.167 3.776 3.960 -0.028 0.000 0.220 120 G C 1.298 176.209 174.900 0.018 0.000 1.136 120 G CA 1.170 46.300 45.100 0.050 0.000 0.759 120 G HN 0.747 nan 8.290 nan 0.000 0.562 121 S N 1.333 117.023 115.700 -0.017 0.000 2.370 121 S HA -0.161 4.292 4.470 -0.028 0.000 0.226 121 S C 2.101 176.684 174.600 -0.028 0.000 1.033 121 S CA 1.783 59.952 58.200 -0.051 0.000 1.011 121 S CB -0.371 62.786 63.200 -0.071 0.000 0.852 121 S HN 0.805 nan 8.310 nan 0.000 0.457 122 D N 1.704 122.073 120.400 -0.051 0.000 2.224 122 D HA 0.065 4.688 4.640 -0.028 0.000 0.205 122 D C 1.704 178.136 176.300 0.219 0.000 0.965 122 D CA 1.003 54.988 54.000 -0.025 0.000 0.852 122 D CB -0.354 40.176 40.800 -0.449 0.000 0.947 122 D HN 0.350 nan 8.370 nan 0.000 0.494 123 A N 0.562 123.482 122.820 0.166 0.000 1.897 123 A HA -0.149 4.154 4.320 -0.028 0.000 0.215 123 A C 2.115 179.766 177.584 0.111 0.000 1.181 123 A CA 1.212 53.372 52.037 0.205 0.000 0.620 123 A CB -0.562 18.538 19.000 0.167 0.000 0.821 123 A HN 0.156 nan 8.150 nan 0.000 0.443 124 N N -0.317 118.411 118.700 0.046 0.000 2.244 124 N HA -0.134 4.589 4.740 -0.028 0.000 0.183 124 N C 1.665 177.142 175.510 -0.055 0.000 1.016 124 N CA 1.451 54.485 53.050 -0.027 0.000 0.866 124 N CB -0.246 38.210 38.487 -0.052 0.000 0.980 124 N HN 0.652 nan 8.380 nan 0.000 0.430 125 E N 0.421 120.630 120.200 0.015 0.000 2.051 125 E HA -0.090 4.243 4.350 -0.028 0.000 0.192 125 E C 1.622 178.205 176.600 -0.029 0.000 0.991 125 E CA 1.503 57.917 56.400 0.024 0.000 0.799 125 E CB -0.301 29.507 29.700 0.180 0.000 0.748 125 E HN 0.188 nan 8.360 nan 0.000 0.449 126 T N 1.088 115.696 114.554 0.090 0.000 2.684 126 T HA -0.161 4.172 4.350 -0.028 0.000 0.267 126 T C 1.555 176.104 174.700 -0.252 0.000 1.036 126 T CA 1.326 63.347 62.100 -0.131 0.000 1.148 126 T CB -0.425 68.493 68.868 0.083 0.000 0.863 126 T HN 0.184 nan 8.240 nan 0.000 0.436 127 N N 1.113 119.721 118.700 -0.154 0.000 2.061 127 N HA -0.066 4.657 4.740 -0.028 0.000 0.193 127 N C 1.879 177.207 175.510 -0.303 0.000 1.030 127 N CA 1.184 54.119 53.050 -0.192 0.000 0.856 127 N CB -0.521 37.878 38.487 -0.147 0.000 1.023 127 N HN 0.409 nan 8.380 nan 0.000 0.424 128 I N 1.308 121.644 120.570 -0.391 0.000 2.163 128 I HA -0.266 3.887 4.170 -0.028 0.000 0.243 128 I C 2.244 177.884 176.117 -0.795 0.000 1.085 128 I CA 1.253 62.141 61.300 -0.687 0.000 1.347 128 I CB -0.169 37.371 38.000 -0.766 0.000 1.044 128 I HN 0.088 nan 8.210 nan 0.000 0.408 129 K N 0.575 120.643 120.400 -0.553 0.000 2.103 129 K HA -0.140 4.163 4.320 -0.028 0.000 0.207 129 K C 2.106 178.570 176.600 -0.226 0.000 1.048 129 K CA 1.302 57.362 56.287 -0.378 0.000 0.930 129 K CB -0.187 32.036 32.500 -0.461 0.000 0.716 129 K HN 0.303 nan 8.250 nan 0.000 0.444 130 L N 0.556 121.612 121.223 -0.279 0.000 2.093 130 L HA -0.168 4.155 4.340 -0.028 0.000 0.208 130 L C 2.300 179.181 176.870 0.018 0.000 1.085 130 L CA 1.034 55.790 54.840 -0.140 0.000 0.755 130 L CB -0.392 41.557 42.059 -0.183 0.000 0.904 130 L HN 0.176 nan 8.230 nan 0.000 0.435 131 I N -1.363 119.159 120.570 -0.080 0.000 2.226 131 I HA -0.288 3.865 4.170 -0.028 0.000 0.245 131 I C 2.355 178.641 176.117 0.282 0.000 1.100 131 I CA 1.373 62.687 61.300 0.023 0.000 1.374 131 I CB -0.326 37.614 38.000 -0.101 0.000 1.057 131 I HN 0.348 nan 8.210 nan 0.000 0.413 132 W N 0.099 121.438 121.300 0.065 0.000 2.409 132 W HA -0.173 4.470 4.660 -0.029 0.000 0.299 132 W C 2.613 179.189 176.519 0.095 0.000 1.203 132 W CA 0.517 57.899 57.345 0.062 0.000 1.298 132 W CB -1.527 27.947 29.460 0.024 0.000 1.127 132 W HN 0.171 nan 8.180 nan 0.000 0.528 133 Y N -0.013 120.413 120.300 0.209 0.000 2.165 133 Y HA -0.367 4.166 4.550 -0.029 0.000 0.286 133 Y C 2.774 178.736 175.900 0.102 0.000 1.155 133 Y CA 2.454 60.612 58.100 0.098 0.000 1.164 133 Y CB -1.167 37.303 38.460 0.018 0.000 0.978 133 Y HN -0.011 nan 8.280 nan 0.000 0.513 134 Y N 1.064 121.472 120.300 0.181 0.000 2.128 134 Y HA -0.300 4.233 4.550 -0.028 0.000 0.284 134 Y C 2.278 178.177 175.900 -0.003 0.000 1.154 134 Y CA 2.310 60.455 58.100 0.075 0.000 1.149 134 Y CB -0.729 37.782 38.460 0.085 0.000 0.976 134 Y HN 0.159 nan 8.280 nan 0.000 0.505 135 N N 0.335 119.115 118.700 0.133 0.000 2.270 135 N HA -0.168 4.555 4.740 -0.028 0.000 0.181 135 N C 1.280 176.733 175.510 -0.094 0.000 1.016 135 N CA 1.088 54.134 53.050 -0.007 0.000 0.870 135 N CB -0.337 38.223 38.487 0.122 0.000 0.979 135 N HN 0.491 nan 8.380 nan 0.000 0.431 136 N N 0.935 119.583 118.700 -0.087 0.000 2.188 136 N HA -0.072 4.651 4.740 -0.028 0.000 0.184 136 N C 1.907 177.283 175.510 -0.223 0.000 1.018 136 N CA 0.536 53.498 53.050 -0.148 0.000 0.858 136 N CB -0.379 38.022 38.487 -0.143 0.000 0.989 136 N HN 0.011 nan 8.380 nan 0.000 0.426 137 V N 1.662 121.387 119.914 -0.315 0.000 2.392 137 V HA -0.152 3.951 4.120 -0.028 0.000 0.249 137 V C 2.115 178.056 176.094 -0.256 0.000 1.059 137 V CA 1.168 63.271 62.300 -0.328 0.000 1.051 137 V CB -0.411 31.180 31.823 -0.387 0.000 0.658 137 V HN 0.265 nan 8.190 nan 0.000 0.455 138 L N 0.340 121.393 121.223 -0.282 0.000 2.610 138 L HA 0.226 4.548 4.340 -0.028 0.000 0.232 138 L C 1.582 178.351 176.870 -0.169 0.000 1.149 138 L CA 0.783 55.472 54.840 -0.251 0.000 0.872 138 L CB -0.688 41.170 42.059 -0.336 0.000 0.992 138 L HN 0.566 nan 8.230 nan 0.000 0.447 139 G N 1.335 110.045 108.800 -0.151 0.000 2.225 139 G HA2 -0.294 3.649 3.960 -0.028 0.000 0.264 139 G HA3 -0.294 3.649 3.960 -0.028 0.000 0.264 139 G C 0.273 175.118 174.900 -0.093 0.000 1.060 139 G CA -0.209 44.824 45.100 -0.112 0.000 0.833 139 G HN 0.476 nan 8.290 nan 0.000 0.498 140 R N -0.122 120.322 120.500 -0.093 0.000 2.835 140 R HA 0.210 4.533 4.340 -0.028 0.000 0.290 140 R C -1.544 174.719 176.300 -0.062 0.000 1.410 140 R CA -1.202 54.859 56.100 -0.066 0.000 1.590 140 R CB 1.377 31.646 30.300 -0.052 0.000 1.288 140 R HN 0.227 nan 8.270 nan 0.000 0.637 141 P HA -0.134 nan 4.420 nan 0.000 0.222 141 P C 0.670 177.910 177.300 -0.100 0.000 1.147 141 P CA 1.087 64.132 63.100 -0.091 0.000 0.790 141 P CB 0.417 32.063 31.700 -0.090 0.000 0.780 142 E N -0.382 119.773 120.200 -0.075 0.000 2.435 142 E HA -0.022 4.311 4.350 -0.028 0.000 0.195 142 E C 1.127 177.695 176.600 -0.055 0.000 1.029 142 E CA 0.181 56.538 56.400 -0.072 0.000 0.865 142 E CB -0.580 29.089 29.700 -0.052 0.000 0.833 142 E HN 0.392 nan 8.360 nan 0.000 0.510 143 K N 1.339 121.721 120.400 -0.029 0.000 2.142 143 K HA 0.071 4.374 4.320 -0.028 0.000 0.250 143 K C 0.349 176.983 176.600 0.056 0.000 1.148 143 K CA 0.075 56.374 56.287 0.021 0.000 1.040 143 K CB -0.071 32.456 32.500 0.044 0.000 1.569 143 K HN -0.113 nan 8.250 nan 0.000 0.361 144 K N 1.696 122.115 120.400 0.032 0.000 2.562 144 K HA 0.093 4.396 4.320 -0.028 0.000 0.218 144 K C -0.325 176.391 176.600 0.193 0.000 1.374 144 K CA -0.037 56.282 56.287 0.054 0.000 0.996 144 K CB 0.721 33.018 32.500 -0.337 0.000 1.127 144 K HN 0.242 nan 8.250 nan 0.000 0.603 145 K N 1.750 122.210 120.400 0.099 0.000 2.295 145 K HA 0.257 4.560 4.320 -0.028 0.000 0.270 145 K C -0.004 176.657 176.600 0.102 0.000 1.011 145 K CA 0.079 56.421 56.287 0.092 0.000 0.953 145 K CB 0.762 33.279 32.500 0.028 0.000 0.956 145 K HN -0.135 nan 8.250 nan 0.000 0.477 146 I N 4.090 124.694 120.570 0.056 0.000 2.418 146 I HA 0.286 4.439 4.170 -0.028 0.000 0.287 146 I C -0.155 175.887 176.117 -0.125 0.000 1.008 146 I CA -0.578 60.708 61.300 -0.023 0.000 1.104 146 I CB 1.236 39.198 38.000 -0.063 0.000 1.264 146 I HN 0.510 nan 8.210 nan 0.000 0.438 147 I N 4.729 125.226 120.570 -0.121 0.000 2.304 147 I HA 0.241 4.394 4.170 -0.028 0.000 0.291 147 I C 0.784 176.645 176.117 -0.426 0.000 1.018 147 I CA 0.192 61.376 61.300 -0.194 0.000 1.260 147 I CB 1.540 39.548 38.000 0.013 0.000 1.390 147 I HN 0.593 nan 8.210 nan 0.000 0.475 148 S N 6.434 121.812 115.700 -0.536 0.000 2.667 148 S HA 0.671 5.124 4.470 -0.028 0.000 0.292 148 S C -0.283 174.070 174.600 -0.411 0.000 1.108 148 S CA -0.628 57.233 58.200 -0.564 0.000 0.992 148 S CB 1.179 64.069 63.200 -0.516 0.000 1.269 148 S HN 0.587 nan 8.310 nan 0.000 0.528 149 R N -0.728 119.669 120.500 -0.173 0.000 2.725 149 R HA 0.296 4.619 4.340 -0.028 0.000 0.277 149 R C -1.498 174.850 176.300 0.079 0.000 0.987 149 R CA -0.553 55.528 56.100 -0.032 0.000 0.901 149 R CB 1.024 31.358 30.300 0.058 0.000 1.207 149 R HN 0.612 nan 8.270 nan 0.000 0.463 150 W N 2.825 124.276 121.300 0.251 0.000 2.231 150 W HA -0.002 4.641 4.660 -0.029 0.000 0.341 150 W C 0.945 177.552 176.519 0.148 0.000 1.298 150 W CA 0.369 57.812 57.345 0.164 0.000 1.266 150 W CB 0.283 29.824 29.460 0.135 0.000 1.172 150 W HN 0.636 nan 8.180 nan 0.000 0.568 151 R N 0.194 120.933 120.500 0.398 0.000 3.977 151 R HA -0.186 4.137 4.340 -0.028 0.000 0.428 151 R C 0.658 177.042 176.300 0.140 0.000 1.079 151 R CA 0.635 56.875 56.100 0.233 0.000 1.269 151 R CB -2.271 28.141 30.300 0.186 0.000 1.856 151 R HN 0.709 nan 8.270 nan 0.000 0.551 152 G N 0.375 109.257 108.800 0.136 0.000 2.544 152 G HA2 0.215 4.158 3.960 -0.028 0.000 0.242 152 G HA3 0.215 4.158 3.960 -0.028 0.000 0.242 152 G C -0.949 173.870 174.900 -0.135 0.000 1.247 152 G CA -0.072 45.030 45.100 0.003 0.000 0.840 152 G HN 0.209 nan 8.290 nan 0.000 0.578 153 Y N 1.060 121.021 120.300 -0.566 0.000 2.338 153 Y HA 0.453 4.986 4.550 -0.029 0.000 0.333 153 Y C 0.361 175.754 175.900 -0.844 0.000 0.968 153 Y CA -0.906 56.869 58.100 -0.541 0.000 1.123 153 Y CB 1.521 39.781 38.460 -0.333 0.000 1.165 153 Y HN 0.623 nan 8.280 nan 0.000 0.452 154 H N 3.575 122.168 119.070 -0.795 0.000 3.230 154 H HA 0.453 4.992 4.556 -0.029 0.000 0.259 154 H C 0.603 175.572 175.328 -0.597 0.000 1.195 154 H CA 0.354 56.095 56.048 -0.512 0.000 1.112 154 H CB 1.040 30.628 29.762 -0.290 0.000 1.638 154 H HN 0.858 nan 8.280 nan 0.000 0.624 155 G N 0.285 108.442 108.800 -1.072 0.000 2.343 155 G HA2 -0.102 3.841 3.960 -0.028 0.000 0.465 155 G HA3 -0.102 3.841 3.960 -0.028 0.000 0.465 155 G C -0.318 174.252 174.900 -0.550 0.000 1.282 155 G CA -0.052 44.673 45.100 -0.624 0.000 0.996 155 G HN 0.055 nan 8.290 nan 0.000 0.521 156 S N -0.697 114.875 115.700 -0.213 0.000 2.937 156 S HA 0.530 4.983 4.470 -0.028 0.000 0.252 156 S C 1.113 175.695 174.600 -0.031 0.000 1.022 156 S CA 1.169 59.343 58.200 -0.045 0.000 1.079 156 S CB -0.657 62.611 63.200 0.112 0.000 1.035 156 S HN 1.705 nan 8.310 nan 0.000 0.594 157 G N 0.840 109.605 108.800 -0.059 0.000 2.509 157 G HA2 0.520 4.463 3.960 -0.028 0.000 0.269 157 G HA3 0.520 4.463 3.960 -0.028 0.000 0.269 157 G C 0.041 174.927 174.900 -0.024 0.000 1.416 157 G CA -0.348 44.724 45.100 -0.046 0.000 1.052 157 G HN 0.270 nan 8.290 nan 0.000 0.542 161 G N 1.592 110.388 108.800 -0.007 0.000 2.432 161 G HA2 -0.027 3.916 3.960 -0.028 0.000 0.219 161 G HA3 -0.027 3.916 3.960 -0.028 0.000 0.219 161 G C 1.604 176.671 174.900 0.279 0.000 1.135 161 G CA 1.368 46.532 45.100 0.107 0.000 0.767 161 G HN 0.574 nan 8.290 nan 0.000 0.550 162 S N 0.498 116.298 115.700 0.167 0.000 2.368 162 S HA -0.017 4.436 4.470 -0.028 0.000 0.225 162 S C 2.296 177.025 174.600 0.215 0.000 1.030 162 S CA 0.794 59.077 58.200 0.138 0.000 0.999 162 S CB -0.251 62.978 63.200 0.048 0.000 0.844 162 S HN 0.329 nan 8.310 nan 0.000 0.459 163 L N 1.073 122.347 121.223 0.084 0.000 2.042 163 L HA -0.079 4.244 4.340 -0.028 0.000 0.210 163 L C 1.088 178.119 176.870 0.268 0.000 1.076 163 L CA 0.614 55.469 54.840 0.026 0.000 0.749 163 L CB -1.320 40.671 42.059 -0.113 0.000 0.893 163 L HN 0.205 nan 8.230 nan 0.000 0.432 164 T N 0.274 114.948 114.554 0.200 0.000 2.923 164 T HA 0.086 4.419 4.350 -0.028 0.000 0.304 164 T C 0.857 175.725 174.700 0.280 0.000 1.044 164 T CA 0.650 62.822 62.100 0.119 0.000 1.141 164 T CB 0.834 69.615 68.868 -0.146 0.000 1.023 164 T HN 0.456 nan 8.240 nan 0.000 0.533 165 G N 2.847 111.752 108.800 0.175 0.000 4.044 165 G HA2 0.480 4.423 3.960 -0.028 0.000 0.297 165 G HA3 0.480 4.423 3.960 -0.028 0.000 0.297 165 G C -0.146 174.923 174.900 0.281 0.000 1.101 165 G CA -0.333 44.865 45.100 0.162 0.000 0.884 165 G HN 0.581 nan 8.290 nan 0.000 0.538 166 L N -0.075 121.209 121.223 0.102 0.000 2.356 166 L HA 0.345 4.668 4.340 -0.028 0.000 0.277 166 L C 0.776 177.629 176.870 -0.028 0.000 0.996 166 L CA -0.753 54.172 54.840 0.141 0.000 0.822 166 L CB 2.257 44.487 42.059 0.286 0.000 1.256 166 L HN 0.068 nan 8.230 nan 0.000 0.413 167 D N 1.581 121.982 120.400 0.002 0.000 2.218 167 D HA -0.200 4.423 4.640 -0.028 0.000 0.204 167 D C 1.916 178.222 176.300 0.010 0.000 0.976 167 D CA 1.088 55.086 54.000 -0.003 0.000 0.853 167 D CB 0.349 41.172 40.800 0.038 0.000 0.939 167 D HN 0.490 nan 8.370 nan 0.000 0.481 168 L N -0.461 120.744 121.223 -0.030 0.000 2.081 168 L HA -0.127 4.196 4.340 -0.028 0.000 0.212 168 L C 1.309 178.038 176.870 -0.236 0.000 1.080 168 L CA 1.674 56.406 54.840 -0.181 0.000 0.754 168 L CB -0.660 41.203 42.059 -0.328 0.000 0.893 168 L HN 0.058 nan 8.230 nan 0.000 0.433 169 F N -1.855 118.172 119.950 0.129 0.000 2.797 169 F HA 0.085 4.594 4.527 -0.029 0.000 0.302 169 F C 1.919 177.968 175.800 0.415 0.000 1.130 169 F CA 0.584 58.709 58.000 0.209 0.000 1.387 169 F CB -0.299 38.778 39.000 0.128 0.000 1.107 169 F HN 0.278 nan 8.300 nan 0.000 0.577 170 H N -2.661 116.651 119.070 0.404 0.000 2.501 170 H HA 0.110 4.649 4.556 -0.029 0.000 0.281 170 H C 0.655 176.147 175.328 0.273 0.000 0.988 170 H CA -0.422 55.835 56.048 0.349 0.000 1.232 170 H CB 0.156 30.074 29.762 0.259 0.000 1.455 170 H HN -0.089 nan 8.280 nan 0.000 0.501 171 N N 0.908 119.767 118.700 0.265 0.000 2.447 171 N HA 0.072 4.795 4.740 -0.028 0.000 0.263 171 N C 0.562 175.959 175.510 -0.187 0.000 1.226 171 N CA 1.007 54.086 53.050 0.049 0.000 0.906 171 N CB 0.523 39.008 38.487 -0.005 0.000 1.060 171 N HN 0.501 nan 8.380 nan 0.000 0.468 172 A N 2.669 125.384 122.820 -0.175 0.000 3.172 172 A HA -0.225 4.078 4.320 -0.028 0.000 0.263 172 A C 0.423 177.773 177.584 -0.389 0.000 1.215 172 A CA 1.369 53.219 52.037 -0.311 0.000 1.065 172 A CB -2.460 16.287 19.000 -0.422 0.000 1.148 172 A HN 0.562 nan 8.150 nan 0.000 0.904 173 F N -0.113 119.888 119.950 0.085 0.000 2.682 173 F HA 0.323 4.833 4.527 -0.029 0.000 0.308 173 F C 0.681 176.533 175.800 0.085 0.000 1.093 173 F CA -0.039 58.016 58.000 0.093 0.000 1.244 173 F CB 0.477 39.552 39.000 0.124 0.000 1.052 173 F HN 0.213 nan 8.300 nan 0.000 0.573 174 D N 1.297 121.815 120.400 0.196 0.000 2.800 174 D HA -0.185 4.438 4.640 -0.028 0.000 0.232 174 D C -0.430 175.946 176.300 0.127 0.000 1.137 174 D CA 0.731 54.811 54.000 0.134 0.000 0.718 174 D CB -1.509 39.359 40.800 0.113 0.000 1.084 174 D HN 0.227 nan 8.370 nan 0.000 0.432 175 L N -0.612 120.696 121.223 0.141 0.000 2.319 175 L HA 0.648 4.971 4.340 -0.028 0.000 0.267 175 L C -2.001 174.770 176.870 -0.165 0.000 1.011 175 L CA -1.991 52.863 54.840 0.022 0.000 0.818 175 L CB 1.618 43.733 42.059 0.095 0.000 1.316 175 L HN -0.261 nan 8.230 nan 0.000 0.432 176 P HA 0.366 nan 4.420 nan 0.000 0.281 176 P C -1.220 176.070 177.300 -0.016 0.000 1.249 176 P CA -0.590 62.407 63.100 -0.172 0.000 0.810 176 P CB 1.066 32.714 31.700 -0.088 0.000 1.008 177 R N 0.764 121.277 120.500 0.021 0.000 2.598 177 R HA 0.652 4.975 4.340 -0.028 0.000 0.279 177 R C 0.164 176.495 176.300 0.051 0.000 0.984 177 R CA -0.838 55.290 56.100 0.046 0.000 0.999 177 R CB 1.112 31.451 30.300 0.065 0.000 1.114 177 R HN 0.523 nan 8.270 nan 0.000 0.493 178 A N 2.814 125.663 122.820 0.049 0.000 2.520 178 A HA 0.161 4.464 4.320 -0.028 0.000 0.235 178 A C -1.706 175.927 177.584 0.083 0.000 1.065 178 A CA -0.680 51.383 52.037 0.044 0.000 0.764 178 A CB -0.186 18.826 19.000 0.021 0.000 1.002 178 A HN 0.623 nan 8.150 nan 0.000 0.502 179 P HA 0.276 nan 4.420 nan 0.000 0.240 179 P C -0.830 176.498 177.300 0.047 0.000 1.854 179 P CA -0.109 63.029 63.100 0.063 0.000 1.081 179 P CB 0.055 31.787 31.700 0.054 0.000 1.646 180 V N 1.391 121.311 119.914 0.010 0.000 2.546 180 V HA 0.295 4.398 4.120 -0.028 0.000 0.284 180 V C 0.641 176.645 176.094 -0.151 0.000 1.050 180 V CA -0.223 62.017 62.300 -0.101 0.000 0.981 180 V CB 1.441 33.189 31.823 -0.125 0.000 0.990 180 V HN 0.114 nan 8.190 nan 0.000 0.474 181 L N 4.057 125.119 121.223 -0.268 0.000 2.333 181 L HA 0.662 4.985 4.340 -0.028 0.000 0.263 181 L C -1.190 175.355 176.870 -0.541 0.000 1.014 181 L CA -0.840 53.859 54.840 -0.234 0.000 0.820 181 L CB 2.350 44.343 42.059 -0.110 0.000 1.352 181 L HN 0.648 nan 8.230 nan 0.000 0.421 182 H N -0.700 118.200 119.070 -0.284 0.000 2.609 182 H HA 0.431 4.969 4.556 -0.029 0.000 0.344 182 H C -0.363 174.799 175.328 -0.276 0.000 1.040 182 H CA -0.285 55.438 56.048 -0.541 0.000 1.216 182 H CB 2.180 31.035 29.762 -1.511 0.000 1.529 182 H HN 0.458 nan 8.280 nan 0.000 0.519 183 T N 1.019 115.533 114.554 -0.067 0.000 2.893 183 T HA 0.173 4.506 4.350 -0.028 0.000 0.281 183 T C -0.073 174.755 174.700 0.214 0.000 1.027 183 T CA -0.915 61.247 62.100 0.104 0.000 0.953 183 T CB 0.505 69.443 68.868 0.117 0.000 1.434 183 T HN 0.504 nan 8.240 nan 0.000 0.597 184 E N 1.228 121.571 120.200 0.238 0.000 2.413 184 E HA 0.316 4.649 4.350 -0.028 0.000 0.263 184 E C -0.070 176.730 176.600 0.335 0.000 1.015 184 E CA -0.103 56.482 56.400 0.308 0.000 0.916 184 E CB 0.364 30.186 29.700 0.203 0.000 0.947 184 E HN 0.713 nan 8.360 nan 0.000 0.440 185 A N 5.438 128.508 122.820 0.417 0.000 2.520 185 A HA 0.151 4.454 4.320 -0.028 0.000 0.245 185 A C -1.706 176.113 177.584 0.391 0.000 1.072 185 A CA -0.936 51.337 52.037 0.393 0.000 0.761 185 A CB -0.200 19.074 19.000 0.458 0.000 1.004 185 A HN 0.326 nan 8.150 nan 0.000 0.499 186 P HA 0.094 nan 4.420 nan 0.000 0.220 186 P C -1.219 176.260 177.300 0.298 0.000 1.806 186 P CA 0.368 63.512 63.100 0.073 0.000 0.976 186 P CB -0.260 31.137 31.700 -0.504 0.000 1.952 187 Y N 1.851 122.385 120.300 0.390 0.000 2.609 187 Y HA 0.165 4.702 4.550 -0.022 0.000 0.350 187 Y C 0.494 176.400 175.900 0.010 0.000 1.050 187 Y CA -2.233 55.989 58.100 0.202 0.000 1.290 187 Y CB 0.055 38.622 38.460 0.177 0.000 1.094 187 Y HN -0.006 nan 8.280 nan 0.000 0.583 188 Y N 3.998 124.306 120.300 0.014 0.000 2.165 188 Y HA -0.279 4.254 4.550 -0.028 0.000 0.286 188 Y C 1.822 177.525 175.900 -0.329 0.000 1.155 188 Y CA 2.341 60.153 58.100 -0.479 0.000 1.164 188 Y CB -0.381 37.996 38.460 -0.139 0.000 0.978 188 Y HN 0.534 nan 8.280 nan 0.000 0.513 189 F N 1.090 120.910 119.950 -0.218 0.000 2.202 189 F HA -0.152 4.364 4.527 -0.019 0.000 0.301 189 F C 1.819 177.354 175.800 -0.443 0.000 1.082 189 F CA 1.711 59.531 58.000 -0.299 0.000 1.313 189 F CB -0.226 38.748 39.000 -0.042 0.000 1.024 189 F HN -0.043 nan 8.300 nan 0.000 0.495 190 R N 0.932 121.016 120.500 -0.694 0.000 2.427 190 R HA 0.116 4.439 4.340 -0.028 0.000 0.262 190 R C 0.222 176.254 176.300 -0.447 0.000 0.943 190 R CA -0.327 55.400 56.100 -0.620 0.000 1.081 190 R CB -0.156 29.698 30.300 -0.743 0.000 1.166 190 R HN 0.310 nan 8.270 nan 0.000 0.534 191 R N 0.243 120.409 120.500 -0.557 0.000 2.640 191 R HA 0.020 4.343 4.340 -0.028 0.000 0.270 191 R C 0.097 176.244 176.300 -0.254 0.000 1.024 191 R CA 0.414 56.271 56.100 -0.405 0.000 1.085 191 R CB 0.236 30.132 30.300 -0.673 0.000 0.963 191 R HN -0.241 nan 8.270 nan 0.000 0.426 192 T N 0.279 114.764 114.554 -0.115 0.000 2.777 192 T HA -0.142 4.191 4.350 -0.028 0.000 0.266 192 T C 0.329 174.953 174.700 -0.126 0.000 1.040 192 T CA 1.547 63.586 62.100 -0.102 0.000 1.141 192 T CB -0.178 68.663 68.868 -0.044 0.000 0.868 192 T HN 0.656 nan 8.240 nan 0.000 0.444 193 D N 0.788 121.111 120.400 -0.129 0.000 2.467 193 D HA 0.209 4.832 4.640 -0.028 0.000 0.220 193 D C 0.823 177.041 176.300 -0.136 0.000 1.103 193 D CA -0.387 53.546 54.000 -0.111 0.000 0.886 193 D CB 0.537 41.286 40.800 -0.086 0.000 1.025 193 D HN 0.092 nan 8.370 nan 0.000 0.514 194 R N 1.278 121.681 120.500 -0.162 0.000 2.237 194 R HA -0.021 4.302 4.340 -0.028 0.000 0.219 194 R C 1.357 177.590 176.300 -0.112 0.000 1.080 194 R CA 0.294 56.276 56.100 -0.197 0.000 0.995 194 R CB -0.066 30.112 30.300 -0.204 0.000 0.875 194 R HN 0.429 nan 8.270 nan 0.000 0.462 198 E N 0.682 120.796 120.200 -0.144 0.000 2.085 198 E HA -0.179 4.154 4.350 -0.028 0.000 0.194 198 E C 1.376 177.997 176.600 0.036 0.000 0.994 198 E CA 1.880 58.057 56.400 -0.373 0.000 0.801 198 E CB -0.212 29.212 29.700 -0.460 0.000 0.743 198 E HN 0.694 nan 8.360 nan 0.000 0.453 199 E N 0.661 120.888 120.200 0.047 0.000 2.106 199 E HA -0.169 4.164 4.350 -0.028 0.000 0.192 199 E C 2.004 178.670 176.600 0.110 0.000 0.984 199 E CA 0.884 57.328 56.400 0.074 0.000 0.806 199 E CB -0.002 29.728 29.700 0.050 0.000 0.750 199 E HN 0.232 nan 8.360 nan 0.000 0.458 200 Q N -0.590 119.297 119.800 0.144 0.000 2.119 200 Q HA -0.122 4.201 4.340 -0.028 0.000 0.201 200 Q C 1.825 177.962 176.000 0.230 0.000 0.972 200 Q CA 1.191 57.090 55.803 0.159 0.000 0.847 200 Q CB -0.184 28.644 28.738 0.150 0.000 0.903 200 Q HN 0.296 nan 8.270 nan 0.000 0.433 201 F N 0.768 120.826 119.950 0.179 0.000 2.146 201 F HA -0.153 4.357 4.527 -0.028 0.000 0.298 201 F C 2.086 178.038 175.800 0.254 0.000 1.096 201 F CA 1.285 59.433 58.000 0.246 0.000 1.275 201 F CB -0.184 39.042 39.000 0.377 0.000 1.008 201 F HN -0.114 nan 8.300 nan 0.000 0.480 202 S N -0.014 115.753 115.700 0.112 0.000 2.370 202 S HA -0.282 4.171 4.470 -0.028 0.000 0.226 202 S C 1.858 176.405 174.600 -0.088 0.000 1.033 202 S CA 1.488 59.693 58.200 0.009 0.000 1.011 202 S CB -0.489 62.765 63.200 0.090 0.000 0.852 202 S HN 0.471 nan 8.310 nan 0.000 0.457 203 Q N 0.916 120.706 119.800 -0.016 0.000 2.119 203 Q HA -0.150 4.173 4.340 -0.028 0.000 0.201 203 Q C 1.822 177.805 176.000 -0.028 0.000 0.972 203 Q CA 1.878 57.664 55.803 -0.029 0.000 0.847 203 Q CB -0.466 28.282 28.738 0.017 0.000 0.903 203 Q HN 0.778 nan 8.270 nan 0.000 0.433 204 H N -1.310 117.703 119.070 -0.094 0.000 2.353 204 H HA -0.111 4.435 4.556 -0.017 0.000 0.300 204 H C 1.772 177.008 175.328 -0.154 0.000 1.090 204 H CA 2.178 58.171 56.048 -0.093 0.000 1.327 204 H CB -0.492 29.239 29.762 -0.052 0.000 1.383 204 H HN 0.381 nan 8.280 nan 0.000 0.508 205 C N 0.642 119.756 119.300 -0.311 0.000 2.429 205 C HA -0.032 4.411 4.460 -0.028 0.000 0.277 205 C C 3.143 177.981 174.990 -0.255 0.000 1.262 205 C CA 1.028 59.864 59.018 -0.303 0.000 1.733 205 C CB -1.391 26.232 27.740 -0.194 0.000 2.010 205 C HN 0.815 nan 8.230 nan 0.000 0.483 206 A N 0.848 123.512 122.820 -0.260 0.000 1.902 206 A HA -0.201 4.102 4.320 -0.028 0.000 0.217 206 A C 1.773 179.261 177.584 -0.160 0.000 1.181 206 A CA 2.197 54.093 52.037 -0.235 0.000 0.623 206 A CB -0.593 18.275 19.000 -0.219 0.000 0.818 206 A HN 0.546 nan 8.150 nan 0.000 0.443 207 D N -0.057 120.255 120.400 -0.147 0.000 2.117 207 D HA -0.113 4.510 4.640 -0.028 0.000 0.197 207 D C 1.874 178.096 176.300 -0.130 0.000 0.987 207 D CA 1.094 55.029 54.000 -0.109 0.000 0.829 207 D CB -0.196 40.556 40.800 -0.081 0.000 0.961 207 D HN 0.244 nan 8.370 nan 0.000 0.460 208 K N 0.441 120.713 120.400 -0.213 0.000 2.097 208 K HA -0.097 4.206 4.320 -0.028 0.000 0.206 208 K C 2.116 178.663 176.600 -0.089 0.000 1.049 208 K CA 0.210 56.395 56.287 -0.170 0.000 0.933 208 K CB -0.580 31.771 32.500 -0.248 0.000 0.717 208 K HN 0.172 nan 8.250 nan 0.000 0.442 209 L N 1.874 123.045 121.223 -0.087 0.000 2.017 209 L HA -0.152 4.171 4.340 -0.028 0.000 0.208 209 L C 2.305 179.133 176.870 -0.069 0.000 1.073 209 L CA 1.899 56.712 54.840 -0.046 0.000 0.745 209 L CB -0.602 41.417 42.059 -0.066 0.000 0.894 209 L HN 0.227 nan 8.230 nan 0.000 0.432 210 E N -0.335 119.822 120.200 -0.072 0.000 2.085 210 E HA -0.189 4.144 4.350 -0.028 0.000 0.194 210 E C 0.833 177.359 176.600 -0.124 0.000 0.994 210 E CA 0.935 57.291 56.400 -0.073 0.000 0.801 210 E CB -0.130 29.584 29.700 0.024 0.000 0.743 210 E HN 0.658 nan 8.360 nan 0.000 0.453 214 L N 1.554 122.596 121.223 -0.302 0.000 2.056 214 L HA -0.045 4.278 4.340 -0.028 0.000 0.207 214 L C 2.770 179.571 176.870 -0.114 0.000 1.078 214 L CA 1.858 56.566 54.840 -0.220 0.000 0.749 214 L CB -0.444 41.518 42.059 -0.162 0.000 0.901 214 L HN 0.377 nan 8.230 nan 0.000 0.433 215 A N -0.485 122.283 122.820 -0.087 0.000 1.933 215 A HA -0.165 4.138 4.320 -0.028 0.000 0.218 215 A C 2.188 179.746 177.584 -0.043 0.000 1.175 215 A CA 1.353 53.361 52.037 -0.048 0.000 0.628 215 A CB -0.272 18.710 19.000 -0.030 0.000 0.814 215 A HN 0.324 nan 8.150 nan 0.000 0.444 216 E N -0.944 119.224 120.200 -0.054 0.000 2.285 216 E HA 0.185 4.518 4.350 -0.028 0.000 0.194 216 E C 0.839 177.412 176.600 -0.045 0.000 0.997 216 E CA 0.835 57.210 56.400 -0.042 0.000 0.845 216 E CB -0.288 29.388 29.700 -0.040 0.000 0.782 216 E HN 0.817 nan 8.360 nan 0.000 0.491 217 G N 2.014 110.776 108.800 -0.063 0.000 3.439 217 G HA2 -0.107 3.836 3.960 -0.028 0.000 0.686 217 G HA3 -0.107 3.836 3.960 -0.028 0.000 0.686 217 G C -2.305 172.560 174.900 -0.058 0.000 1.075 217 G CA -0.427 44.641 45.100 -0.052 0.000 0.926 217 G HN -0.094 nan 8.290 nan 0.000 0.485 218 P HA -0.104 nan 4.420 nan 0.000 0.218 218 P C 1.878 179.191 177.300 0.021 0.000 1.148 218 P CA 1.570 64.642 63.100 -0.046 0.000 0.822 218 P CB 0.217 31.937 31.700 0.034 0.000 0.784 219 E N 0.147 120.360 120.200 0.021 0.000 2.401 219 E HA -0.158 4.175 4.350 -0.028 0.000 0.199 219 E C 1.094 177.701 176.600 0.011 0.000 1.023 219 E CA 1.856 58.269 56.400 0.021 0.000 0.859 219 E CB -1.356 28.350 29.700 0.010 0.000 0.780 219 E HN 0.337 nan 8.360 nan 0.000 0.523 220 T N -1.580 112.975 114.554 0.001 0.000 3.040 220 T HA 0.231 4.564 4.350 -0.028 0.000 0.250 220 T C 0.845 175.554 174.700 0.014 0.000 1.058 220 T CA -0.483 61.614 62.100 -0.004 0.000 0.988 220 T CB 0.059 68.916 68.868 -0.019 0.000 0.993 220 T HN -0.035 nan 8.240 nan 0.000 0.519 221 I N 2.434 123.019 120.570 0.025 0.000 2.297 221 I HA 0.514 4.667 4.170 -0.028 0.000 0.291 221 I C 1.327 177.493 176.117 0.082 0.000 1.033 221 I CA -0.811 60.516 61.300 0.045 0.000 1.253 221 I CB 0.338 38.355 38.000 0.028 0.000 1.396 221 I HN 0.239 nan 8.210 nan 0.000 0.476 222 A N 5.513 128.398 122.820 0.107 0.000 1.943 222 A HA 0.636 4.939 4.320 -0.028 0.000 0.213 222 A C 0.980 178.634 177.584 0.117 0.000 1.181 222 A CA 0.890 53.011 52.037 0.140 0.000 0.653 222 A CB 0.242 19.366 19.000 0.208 0.000 0.833 222 A HN 0.753 nan 8.150 nan 0.000 0.451 223 A N -1.863 121.017 122.820 0.099 0.000 2.612 223 A HA 0.602 4.905 4.320 -0.028 0.000 0.293 223 A C -1.567 176.092 177.584 0.126 0.000 1.075 223 A CA -0.407 51.683 52.037 0.088 0.000 0.680 223 A CB 0.578 19.590 19.000 0.019 0.000 1.279 223 A HN 0.863 nan 8.150 nan 0.000 0.411 224 F N 1.282 121.220 119.950 -0.021 0.000 2.529 224 F HA 0.784 5.293 4.527 -0.030 0.000 0.320 224 F C -0.886 174.901 175.800 -0.022 0.000 1.118 224 F CA -0.914 57.075 58.000 -0.019 0.000 0.915 224 F CB 1.317 40.333 39.000 0.027 0.000 1.161 224 F HN 0.633 nan 8.300 nan 0.000 0.445 225 I N 5.087 125.373 120.570 -0.473 0.000 2.474 225 I HA 0.836 4.989 4.170 -0.028 0.000 0.294 225 I C -0.798 175.040 176.117 -0.465 0.000 1.005 225 I CA -0.403 60.673 61.300 -0.373 0.000 1.113 225 I CB 1.542 39.242 38.000 -0.500 0.000 1.289 225 I HN 0.791 nan 8.210 nan 0.000 0.436 226 G N 5.427 114.249 108.800 0.037 0.000 2.759 226 G HA2 0.346 4.289 3.960 -0.028 0.000 0.297 226 G HA3 0.346 4.289 3.960 -0.028 0.000 0.297 226 G C -1.674 173.474 174.900 0.413 0.000 1.434 226 G CA -0.617 44.683 45.100 0.334 0.000 0.980 226 G HN 0.626 nan 8.290 nan 0.000 0.531 227 E N 2.269 122.704 120.200 0.392 0.000 2.384 227 E HA 0.140 4.473 4.350 -0.028 0.000 0.266 227 E C -1.434 175.388 176.600 0.369 0.000 1.012 227 E CA -1.322 55.235 56.400 0.262 0.000 0.901 227 E CB 1.754 31.536 29.700 0.136 0.000 0.967 227 E HN 0.175 nan 8.360 nan 0.000 0.435 228 P HA -0.138 nan 4.420 nan 0.000 0.216 228 P C 0.106 177.598 177.300 0.320 0.000 1.153 228 P CA 1.235 64.490 63.100 0.258 0.000 0.858 228 P CB 0.288 32.116 31.700 0.212 0.000 0.789 229 I N -1.722 118.977 120.570 0.216 0.000 2.545 229 I HA 0.227 4.380 4.170 -0.028 0.000 0.292 229 I C -0.879 175.279 176.117 0.068 0.000 1.040 229 I CA -1.453 59.921 61.300 0.124 0.000 1.068 229 I CB 1.602 39.714 38.000 0.188 0.000 1.251 229 I HN -0.331 nan 8.210 nan 0.000 0.424 230 L N 7.491 128.725 121.223 0.019 0.000 2.455 230 L HA 0.230 4.553 4.340 -0.028 0.000 0.272 230 L C 1.227 178.078 176.870 -0.031 0.000 1.174 230 L CA 0.292 55.121 54.840 -0.019 0.000 0.869 230 L CB 0.663 42.683 42.059 -0.065 0.000 1.130 230 L HN 0.881 nan 8.230 nan 0.000 0.474 231 G N 1.359 110.112 108.800 -0.077 0.000 2.549 231 G HA2 -0.071 3.872 3.960 -0.028 0.000 0.219 231 G HA3 -0.071 3.872 3.960 -0.028 0.000 0.219 231 G C 1.120 176.041 174.900 0.034 0.000 1.677 231 G CA 0.431 45.446 45.100 -0.141 0.000 0.929 231 G HN 0.569 nan 8.290 nan 0.000 0.549 232 T N 1.217 115.772 114.554 0.001 0.000 2.881 232 T HA -0.016 4.317 4.350 -0.028 0.000 0.270 232 T C 2.184 176.910 174.700 0.043 0.000 1.068 232 T CA 1.299 63.437 62.100 0.063 0.000 1.131 232 T CB -0.349 68.389 68.868 -0.217 0.000 0.871 232 T HN 0.371 nan 8.240 nan 0.000 0.479 233 G N 0.116 108.930 108.800 0.022 0.000 2.882 233 G HA2 0.354 4.297 3.960 -0.028 0.000 0.206 233 G HA3 0.354 4.297 3.960 -0.028 0.000 0.206 233 G C 0.956 175.808 174.900 -0.080 0.000 1.155 233 G CA 0.413 45.516 45.100 0.004 0.000 0.800 233 G HN 0.723 nan 8.290 nan 0.000 0.524 234 G N -0.161 108.612 108.800 -0.045 0.000 2.276 234 G HA2 -0.111 3.832 3.960 -0.028 0.000 0.177 234 G HA3 -0.111 3.832 3.960 -0.028 0.000 0.177 234 G C 0.402 175.278 174.900 -0.039 0.000 1.017 234 G CA -0.386 44.672 45.100 -0.071 0.000 0.750 234 G HN 0.760 nan 8.290 nan 0.000 0.506 235 I N -0.512 120.073 120.570 0.024 0.000 7.277 235 I HA -0.223 3.930 4.170 -0.028 0.000 0.126 235 I C -0.044 176.078 176.117 0.008 0.000 1.720 235 I CA 0.495 61.831 61.300 0.060 0.000 2.268 235 I CB -0.868 37.214 38.000 0.138 0.000 3.404 235 I HN 0.115 nan 8.210 nan 0.000 0.234 236 V N 5.124 125.017 119.914 -0.034 0.000 2.304 236 V HA 0.353 4.456 4.120 -0.028 0.000 0.278 236 V C -1.860 174.239 176.094 0.008 0.000 1.018 236 V CA -1.564 60.706 62.300 -0.049 0.000 0.814 236 V CB 1.246 32.940 31.823 -0.216 0.000 1.021 236 V HN 0.156 nan 8.190 nan 0.000 0.440 237 P HA 0.163 nan 4.420 nan 0.000 0.268 237 P C -2.451 174.844 177.300 -0.008 0.000 1.208 237 P CA -0.909 62.238 63.100 0.078 0.000 0.777 237 P CB -0.074 31.723 31.700 0.161 0.000 0.875 238 P HA 0.167 nan 4.420 nan 0.000 0.271 238 P C -2.460 174.813 177.300 -0.045 0.000 1.216 238 P CA -1.444 61.520 63.100 -0.228 0.000 0.776 238 P CB -0.629 30.876 31.700 -0.325 0.000 0.881 239 P HA 0.088 nan 4.420 nan 0.000 0.272 239 P C -0.251 177.106 177.300 0.096 0.000 1.230 239 P CA -0.222 62.924 63.100 0.076 0.000 0.788 239 P CB 0.253 32.087 31.700 0.224 0.000 0.949 240 A N 1.281 124.129 122.820 0.047 0.000 2.567 240 A HA 0.366 4.669 4.320 -0.028 0.000 0.240 240 A C 1.534 179.175 177.584 0.095 0.000 1.053 240 A CA 0.908 52.990 52.037 0.075 0.000 0.755 240 A CB -1.606 17.413 19.000 0.032 0.000 0.978 240 A HN 0.933 nan 8.150 nan 0.000 0.507 241 G N 1.045 109.914 108.800 0.116 0.000 2.225 241 G HA2 -0.387 3.556 3.960 -0.028 0.000 0.254 241 G HA3 -0.387 3.556 3.960 -0.028 0.000 0.254 241 G C 0.900 175.840 174.900 0.067 0.000 0.988 241 G CA 1.114 46.265 45.100 0.086 0.000 0.625 241 G HN 1.393 nan 8.290 nan 0.000 0.527 242 Y N 0.134 120.409 120.300 -0.042 0.000 2.070 242 Y HA -0.047 4.485 4.550 -0.031 0.000 0.280 242 Y C 2.640 178.414 175.900 -0.210 0.000 1.148 242 Y CA 2.770 60.756 58.100 -0.191 0.000 1.125 242 Y CB -0.397 37.867 38.460 -0.327 0.000 0.975 242 Y HN 0.355 nan 8.280 nan 0.000 0.492 243 W N 0.586 121.951 121.300 0.109 0.000 2.402 243 W HA -0.098 4.548 4.660 -0.024 0.000 0.286 243 W C 2.181 178.658 176.519 -0.069 0.000 1.221 243 W CA 1.168 58.528 57.345 0.024 0.000 1.257 243 W CB -0.115 29.438 29.460 0.155 0.000 1.120 243 W HN 0.137 nan 8.180 nan 0.000 0.551 244 E N 0.503 120.803 120.200 0.166 0.000 2.051 244 E HA -0.192 4.141 4.350 -0.028 0.000 0.192 244 E C 1.789 178.371 176.600 -0.030 0.000 0.991 244 E CA 1.532 57.975 56.400 0.072 0.000 0.799 244 E CB -0.334 29.404 29.700 0.064 0.000 0.748 244 E HN 0.196 nan 8.360 nan 0.000 0.449 245 K N 0.097 120.431 120.400 -0.109 0.000 2.103 245 K HA -0.012 4.291 4.320 -0.028 0.000 0.204 245 K C 1.988 178.438 176.600 -0.251 0.000 1.052 245 K CA 0.669 56.857 56.287 -0.165 0.000 0.945 245 K CB 0.010 32.401 32.500 -0.182 0.000 0.722 245 K HN 0.051 nan 8.250 nan 0.000 0.443 246 I N 1.926 122.248 120.570 -0.413 0.000 2.179 246 I HA -0.258 3.895 4.170 -0.028 0.000 0.242 246 I C 2.191 178.127 176.117 -0.302 0.000 1.088 246 I CA 1.654 62.651 61.300 -0.505 0.000 1.357 246 I CB -0.934 36.552 38.000 -0.856 0.000 1.051 246 I HN 0.280 nan 8.210 nan 0.000 0.409 247 Q N 0.298 120.014 119.800 -0.139 0.000 2.170 247 Q HA -0.126 4.197 4.340 -0.028 0.000 0.203 247 Q C 2.388 178.343 176.000 -0.075 0.000 0.976 247 Q CA 1.618 57.383 55.803 -0.063 0.000 0.858 247 Q CB -0.166 28.587 28.738 0.026 0.000 0.907 247 Q HN 0.537 nan 8.270 nan 0.000 0.433 248 A N 0.318 123.089 122.820 -0.082 0.000 1.902 248 A HA -0.146 4.157 4.320 -0.028 0.000 0.217 248 A C 2.303 179.833 177.584 -0.089 0.000 1.181 248 A CA 1.344 53.335 52.037 -0.077 0.000 0.623 248 A CB -0.626 18.332 19.000 -0.069 0.000 0.818 248 A HN 0.212 nan 8.150 nan 0.000 0.443 249 V N 0.163 120.021 119.914 -0.093 0.000 2.307 249 V HA -0.247 3.856 4.120 -0.028 0.000 0.245 249 V C 2.567 178.674 176.094 0.022 0.000 1.045 249 V CA 1.895 64.179 62.300 -0.027 0.000 1.024 249 V CB -0.813 30.987 31.823 -0.039 0.000 0.651 249 V HN 0.566 nan 8.190 nan 0.000 0.449 250 L N -0.000 121.190 121.223 -0.055 0.000 2.017 250 L HA -0.229 4.094 4.340 -0.028 0.000 0.208 250 L C 2.621 179.492 176.870 0.003 0.000 1.073 250 L CA 2.113 56.943 54.840 -0.017 0.000 0.745 250 L CB -0.728 41.279 42.059 -0.087 0.000 0.894 250 L HN 0.329 nan 8.230 nan 0.000 0.432 251 K N 0.994 121.369 120.400 -0.041 0.000 2.063 251 K HA -0.270 4.033 4.320 -0.028 0.000 0.208 251 K C 2.219 178.755 176.600 -0.107 0.000 1.048 251 K CA 1.729 57.984 56.287 -0.053 0.000 0.928 251 K CB -0.054 32.411 32.500 -0.057 0.000 0.713 251 K HN 0.120 nan 8.250 nan 0.000 0.442 252 K N -0.571 119.710 120.400 -0.198 0.000 2.209 252 K HA -0.163 4.140 4.320 -0.028 0.000 0.204 252 K C 0.616 176.857 176.600 -0.598 0.000 1.048 252 K CA 1.411 57.438 56.287 -0.433 0.000 0.940 252 K CB 0.049 32.200 32.500 -0.581 0.000 0.729 252 K HN 0.240 nan 8.250 nan 0.000 0.451 253 Y N -0.055 120.234 120.300 -0.019 0.000 2.612 253 Y HA 0.159 4.692 4.550 -0.029 0.000 0.250 253 Y C -0.374 175.530 175.900 0.007 0.000 1.175 253 Y CA -0.627 57.468 58.100 -0.007 0.000 1.205 253 Y CB 0.526 38.980 38.460 -0.010 0.000 1.201 253 Y HN 0.101 nan 8.280 nan 0.000 0.532 254 D N 0.667 121.114 120.400 0.079 0.000 2.705 254 D HA -0.154 4.469 4.640 -0.028 0.000 0.240 254 D C -1.177 175.188 176.300 0.107 0.000 1.137 254 D CA 0.376 54.422 54.000 0.078 0.000 0.677 254 D CB -0.966 39.878 40.800 0.074 0.000 1.049 254 D HN 0.041 nan 8.370 nan 0.000 0.427 255 V N 1.811 121.785 119.914 0.101 0.000 2.398 255 V HA 0.395 4.498 4.120 -0.028 0.000 0.286 255 V C 1.175 177.317 176.094 0.079 0.000 1.026 255 V CA -0.913 61.449 62.300 0.104 0.000 0.868 255 V CB 1.641 33.533 31.823 0.115 0.000 0.982 255 V HN 0.185 nan 8.190 nan 0.000 0.443 256 L N 4.687 125.951 121.223 0.069 0.000 2.461 256 L HA 0.242 4.565 4.340 -0.028 0.000 0.272 256 L C -0.245 176.663 176.870 0.064 0.000 1.197 256 L CA -0.119 54.733 54.840 0.020 0.000 0.836 256 L CB 0.492 42.516 42.059 -0.059 0.000 1.105 256 L HN 0.441 nan 8.230 nan 0.000 0.477 257 L N 3.707 124.959 121.223 0.048 0.000 2.298 257 L HA 0.445 4.768 4.340 -0.028 0.000 0.284 257 L C -0.590 176.317 176.870 0.062 0.000 1.013 257 L CA -0.189 54.718 54.840 0.112 0.000 0.824 257 L CB 1.566 43.681 42.059 0.095 0.000 1.221 257 L HN 0.192 nan 8.230 nan 0.000 0.418 258 V N 5.325 125.291 119.914 0.087 0.000 2.328 258 V HA 0.669 4.772 4.120 -0.028 0.000 0.278 258 V C 0.509 176.632 176.094 0.049 0.000 1.021 258 V CA -0.540 61.768 62.300 0.014 0.000 0.838 258 V CB 1.047 32.839 31.823 -0.051 0.000 0.999 258 V HN 0.922 nan 8.190 nan 0.000 0.447 259 A N 3.435 126.264 122.820 0.015 0.000 2.279 259 A HA 0.403 4.706 4.320 -0.028 0.000 0.306 259 A C 0.085 177.692 177.584 0.038 0.000 1.300 259 A CA -0.329 51.713 52.037 0.008 0.000 0.925 259 A CB 0.103 19.060 19.000 -0.072 0.000 1.152 259 A HN 0.775 nan 8.150 nan 0.000 0.544 260 D N 2.845 123.296 120.400 0.086 0.000 2.402 260 D HA 0.096 4.719 4.640 -0.028 0.000 0.235 260 D C 0.246 176.597 176.300 0.085 0.000 1.226 260 D CA 0.195 54.260 54.000 0.108 0.000 0.918 260 D CB 0.477 41.411 40.800 0.224 0.000 1.043 260 D HN 0.600 nan 8.370 nan 0.000 0.506 261 E N 2.789 123.029 120.200 0.067 0.000 2.496 261 E HA 0.048 4.381 4.350 -0.028 0.000 0.202 261 E C 1.600 178.215 176.600 0.024 0.000 1.021 261 E CA -0.152 56.270 56.400 0.037 0.000 1.015 261 E CB 0.961 30.694 29.700 0.055 0.000 1.102 261 E HN 0.331 nan 8.360 nan 0.000 0.452 262 V N 0.324 120.261 119.914 0.038 0.000 2.332 262 V HA -0.250 3.853 4.120 -0.028 0.000 0.248 262 V C 2.129 178.222 176.094 -0.002 0.000 1.055 262 V CA 1.462 63.788 62.300 0.043 0.000 1.038 262 V CB -0.202 31.649 31.823 0.048 0.000 0.651 262 V HN 0.210 nan 8.190 nan 0.000 0.450 263 V N 0.341 120.208 119.914 -0.077 0.000 2.446 263 V HA -0.137 3.965 4.120 -0.028 0.000 0.244 263 V C 2.654 178.694 176.094 -0.090 0.000 1.039 263 V CA 2.139 64.356 62.300 -0.139 0.000 1.045 263 V CB -0.555 31.061 31.823 -0.345 0.000 0.681 263 V HN 0.793 nan 8.190 nan 0.000 0.459 264 T N -1.312 113.189 114.554 -0.087 0.000 3.043 264 T HA 0.102 4.435 4.350 -0.028 0.000 0.263 264 T C 1.211 175.780 174.700 -0.219 0.000 1.094 264 T CA 0.626 62.659 62.100 -0.112 0.000 1.127 264 T CB -0.485 68.347 68.868 -0.061 0.000 0.905 264 T HN 0.453 nan 8.240 nan 0.000 0.490 265 G N 0.819 109.465 108.800 -0.257 0.000 2.353 265 G HA2 0.361 4.304 3.960 -0.028 0.000 0.239 265 G HA3 0.361 4.304 3.960 -0.028 0.000 0.239 265 G C -0.282 174.310 174.900 -0.513 0.000 1.295 265 G CA -0.648 44.058 45.100 -0.657 0.000 0.884 265 G HN 0.417 nan 8.290 nan 0.000 0.537 266 F N -0.106 119.472 119.950 -0.621 0.000 3.056 266 F HA -0.190 4.320 4.527 -0.028 0.000 0.301 266 F C 1.618 177.280 175.800 -0.229 0.000 0.907 266 F CA 1.325 59.100 58.000 -0.375 0.000 1.113 266 F CB -1.494 37.362 39.000 -0.240 0.000 1.123 266 F HN 1.587 nan 8.300 nan 0.000 0.661 267 G N -0.867 107.823 108.800 -0.184 0.000 2.211 267 G HA2 -0.323 3.620 3.960 -0.028 0.000 0.201 267 G HA3 -0.323 3.620 3.960 -0.028 0.000 0.201 267 G C 0.916 175.754 174.900 -0.104 0.000 0.997 267 G CA 0.300 45.336 45.100 -0.108 0.000 0.652 267 G HN 0.640 nan 8.290 nan 0.000 0.500 268 R N 0.347 120.779 120.500 -0.113 0.000 2.127 268 R HA 0.163 4.486 4.340 -0.028 0.000 0.238 268 R C 2.139 178.372 176.300 -0.111 0.000 1.134 268 R CA 1.725 57.774 56.100 -0.085 0.000 0.975 268 R CB -0.308 29.952 30.300 -0.065 0.000 0.865 268 R HN 0.482 nan 8.270 nan 0.000 0.447 269 L N -0.752 120.347 121.223 -0.207 0.000 2.591 269 L HA 0.211 4.534 4.340 -0.028 0.000 0.228 269 L C 1.124 177.821 176.870 -0.290 0.000 1.133 269 L CA 0.531 55.156 54.840 -0.359 0.000 0.880 269 L CB 0.392 41.984 42.059 -0.779 0.000 1.033 269 L HN 0.617 nan 8.230 nan 0.000 0.450 270 G N -0.104 108.614 108.800 -0.138 0.000 2.141 270 G HA2 -0.229 3.714 3.960 -0.028 0.000 0.231 270 G HA3 -0.229 3.714 3.960 -0.028 0.000 0.231 270 G C 0.208 175.111 174.900 0.004 0.000 0.984 270 G CA 0.265 45.345 45.100 -0.034 0.000 0.660 270 G HN 0.307 nan 8.290 nan 0.000 0.525 274 G N 0.678 109.469 108.800 -0.016 0.000 2.450 274 G HA2 -0.190 3.753 3.960 -0.028 0.000 0.220 274 G HA3 -0.190 3.753 3.960 -0.028 0.000 0.220 274 G C 1.472 176.409 174.900 0.061 0.000 1.130 274 G CA 1.386 46.488 45.100 0.003 0.000 0.760 274 G HN 0.566 nan 8.290 nan 0.000 0.557 275 S N 0.446 116.173 115.700 0.045 0.000 2.370 275 S HA -0.145 4.308 4.470 -0.028 0.000 0.226 275 S C 2.030 176.620 174.600 -0.017 0.000 1.033 275 S CA 1.502 59.676 58.200 -0.043 0.000 1.011 275 S CB -0.312 62.841 63.200 -0.078 0.000 0.852 275 S HN 0.512 nan 8.310 nan 0.000 0.457 276 D N 0.510 120.924 120.400 0.023 0.000 2.097 276 D HA -0.160 4.463 4.640 -0.028 0.000 0.195 276 D C 1.798 178.097 176.300 -0.001 0.000 0.989 276 D CA 1.438 55.445 54.000 0.012 0.000 0.827 276 D CB -0.368 40.457 40.800 0.042 0.000 0.966 276 D HN 0.501 nan 8.370 nan 0.000 0.456 277 H N -1.704 117.285 119.070 -0.135 0.000 2.353 277 H HA -0.178 4.360 4.556 -0.029 0.000 0.298 277 H C 0.842 175.976 175.328 -0.323 0.000 1.103 277 H CA 1.922 57.801 56.048 -0.282 0.000 1.293 277 H CB -0.099 29.388 29.762 -0.458 0.000 1.372 277 H HN 0.249 nan 8.280 nan 0.000 0.501 278 Y N -1.319 119.020 120.300 0.066 0.000 2.507 278 Y HA 0.282 4.815 4.550 -0.028 0.000 0.254 278 Y C 1.588 177.499 175.900 0.019 0.000 1.171 278 Y CA 0.200 58.332 58.100 0.052 0.000 1.238 278 Y CB 0.595 39.105 38.460 0.083 0.000 1.148 278 Y HN 0.364 nan 8.280 nan 0.000 0.525 279 G N 1.320 110.167 108.800 0.079 0.000 2.198 279 G HA2 -0.293 3.650 3.960 -0.028 0.000 0.257 279 G HA3 -0.293 3.650 3.960 -0.028 0.000 0.257 279 G C -0.071 174.844 174.900 0.026 0.000 1.042 279 G CA 0.032 45.162 45.100 0.050 0.000 0.791 279 G HN 0.336 nan 8.290 nan 0.000 0.502 280 I N -0.223 120.311 120.570 -0.059 0.000 2.365 280 I HA 0.320 4.473 4.170 -0.028 0.000 0.291 280 I C 0.594 176.652 176.117 -0.099 0.000 1.004 280 I CA -0.263 60.952 61.300 -0.142 0.000 1.311 280 I CB 1.300 39.059 38.000 -0.402 0.000 1.401 280 I HN -0.034 nan 8.210 nan 0.000 0.491 281 K N 7.591 127.951 120.400 -0.066 0.000 2.423 281 K HA 0.363 4.666 4.320 -0.028 0.000 0.234 281 K C -2.440 174.126 176.600 -0.058 0.000 1.051 281 K CA -1.444 54.807 56.287 -0.059 0.000 1.021 281 K CB 0.751 33.230 32.500 -0.035 0.000 1.474 281 K HN 0.347 nan 8.250 nan 0.000 0.474 282 P HA 0.221 nan 4.420 nan 0.000 0.281 282 P C -0.478 176.785 177.300 -0.063 0.000 1.264 282 P CA -0.391 62.671 63.100 -0.063 0.000 0.824 282 P CB 1.426 33.078 31.700 -0.080 0.000 1.092 283 D N -0.135 120.232 120.400 -0.055 0.000 2.301 283 D HA 0.152 4.775 4.640 -0.028 0.000 0.206 283 D C 0.453 176.705 176.300 -0.080 0.000 0.979 283 D CA 0.966 54.922 54.000 -0.072 0.000 0.874 283 D CB 0.516 41.259 40.800 -0.096 0.000 0.968 283 D HN 0.251 nan 8.370 nan 0.000 0.510 284 L N 0.857 122.037 121.223 -0.072 0.000 2.445 284 L HA 0.480 4.803 4.340 -0.028 0.000 0.262 284 L C -0.933 175.909 176.870 -0.047 0.000 0.974 284 L CA -0.606 54.196 54.840 -0.064 0.000 0.822 284 L CB 3.074 45.088 42.059 -0.075 0.000 1.339 284 L HN -0.286 nan 8.230 nan 0.000 0.409 285 I N 1.249 121.798 120.570 -0.034 0.000 2.447 285 I HA 0.334 4.487 4.170 -0.028 0.000 0.287 285 I C -0.381 175.763 176.117 0.046 0.000 1.023 285 I CA -0.370 60.929 61.300 -0.001 0.000 1.083 285 I CB 2.311 40.298 38.000 -0.022 0.000 1.245 285 I HN 0.518 nan 8.210 nan 0.000 0.434 286 T N 7.165 121.756 114.554 0.062 0.000 2.806 286 T HA 0.640 4.973 4.350 -0.028 0.000 0.290 286 T C -0.109 174.666 174.700 0.126 0.000 0.966 286 T CA -0.307 61.845 62.100 0.087 0.000 1.060 286 T CB 0.765 69.675 68.868 0.070 0.000 0.927 286 T HN 0.499 nan 8.240 nan 0.000 0.485 287 I N -0.589 120.081 120.570 0.167 0.000 2.828 287 I HA 0.969 5.122 4.170 -0.028 0.000 0.302 287 I C -0.386 175.850 176.117 0.199 0.000 1.101 287 I CA -1.309 60.124 61.300 0.223 0.000 1.031 287 I CB 1.995 40.230 38.000 0.393 0.000 1.231 287 I HN 0.769 nan 8.210 nan 0.000 0.427 288 A N 3.429 126.359 122.820 0.184 0.000 5.767 288 A HA 0.481 4.784 4.320 -0.028 0.000 0.190 288 A C 0.299 177.952 177.584 0.114 0.000 0.899 288 A CA -0.025 52.093 52.037 0.135 0.000 0.816 288 A CB -0.041 19.021 19.000 0.103 0.000 2.140 288 A HN 0.865 nan 8.150 nan 0.000 1.042 289 K N -1.588 118.861 120.400 0.082 0.000 4.308 289 K HA -0.339 3.964 4.320 -0.028 0.000 0.233 289 K C 1.429 178.061 176.600 0.054 0.000 0.710 289 K CA 2.270 58.598 56.287 0.068 0.000 0.749 289 K CB -1.587 30.961 32.500 0.080 0.000 0.766 289 K HN 1.415 nan 8.250 nan 0.000 0.824 290 G N 0.964 109.808 108.800 0.073 0.000 2.586 290 G HA2 -0.111 3.832 3.960 -0.028 0.000 0.215 290 G HA3 -0.111 3.832 3.960 -0.028 0.000 0.215 290 G C 1.210 176.104 174.900 -0.009 0.000 1.128 290 G CA 0.838 45.974 45.100 0.059 0.000 0.774 290 G HN 0.283 nan 8.290 nan 0.000 0.543 291 L N 1.696 122.889 121.223 -0.050 0.000 2.083 291 L HA 0.016 4.339 4.340 -0.028 0.000 0.209 291 L C 2.460 179.165 176.870 -0.275 0.000 1.083 291 L CA 2.602 57.219 54.840 -0.373 0.000 0.752 291 L CB -0.374 41.597 42.059 -0.147 0.000 0.899 291 L HN 0.239 nan 8.230 nan 0.000 0.433 292 T N -6.044 108.446 114.554 -0.106 0.000 3.091 292 T HA 0.221 4.554 4.350 -0.028 0.000 0.277 292 T C 0.810 175.533 174.700 0.040 0.000 0.996 292 T CA 0.379 62.446 62.100 -0.056 0.000 0.897 292 T CB -0.093 68.767 68.868 -0.014 0.000 1.109 292 T HN 0.169 nan 8.240 nan 0.000 0.534 293 S N 1.193 116.909 115.700 0.027 0.000 3.477 293 S HA -0.206 4.247 4.470 -0.028 0.000 0.357 293 S C 1.394 176.035 174.600 0.068 0.000 1.083 293 S CA 0.995 59.242 58.200 0.078 0.000 1.042 293 S CB -1.980 61.305 63.200 0.142 0.000 0.911 293 S HN 2.064 nan 8.310 nan 0.000 0.490 294 A N -2.500 120.336 122.820 0.026 0.000 2.979 294 A HA -0.318 3.985 4.320 -0.028 0.000 0.260 294 A C 0.888 178.431 177.584 -0.070 0.000 1.282 294 A CA 1.840 53.856 52.037 -0.036 0.000 0.971 294 A CB -2.447 16.499 19.000 -0.090 0.000 1.124 294 A HN 0.808 nan 8.150 nan 0.000 0.826 295 Y N -0.985 119.264 120.300 -0.085 0.000 2.352 295 Y HA 0.293 4.826 4.550 -0.029 0.000 0.292 295 Y C 1.549 177.407 175.900 -0.070 0.000 1.136 295 Y CA 2.050 60.104 58.100 -0.077 0.000 1.227 295 Y CB 0.108 38.522 38.460 -0.078 0.000 0.991 295 Y HN 1.036 nan 8.280 nan 0.000 0.545 296 A N -0.534 122.316 122.820 0.049 0.000 2.594 296 A HA 0.560 4.863 4.320 -0.028 0.000 0.295 296 A C -2.856 174.708 177.584 -0.033 0.000 1.071 296 A CA -1.661 50.364 52.037 -0.019 0.000 0.685 296 A CB 0.925 19.910 19.000 -0.025 0.000 1.285 296 A HN -0.190 nan 8.150 nan 0.000 0.405 297 P HA 0.528 nan 4.420 nan 0.000 0.276 297 P C -1.113 176.172 177.300 -0.024 0.000 1.230 297 P CA 0.039 63.112 63.100 -0.045 0.000 0.776 297 P CB 1.103 32.760 31.700 -0.071 0.000 0.888 298 L N 2.347 123.579 121.223 0.015 0.000 2.592 298 L HA 0.480 4.803 4.340 -0.028 0.000 0.258 298 L C -0.834 176.101 176.870 0.107 0.000 0.926 298 L CA -0.038 54.837 54.840 0.059 0.000 0.885 298 L CB 1.976 44.054 42.059 0.033 0.000 1.380 298 L HN 0.598 nan 8.230 nan 0.000 0.415 299 S N 1.937 117.741 115.700 0.173 0.000 2.667 299 S HA 1.050 5.503 4.470 -0.028 0.000 0.292 299 S C -0.562 174.207 174.600 0.280 0.000 1.126 299 S CA -0.122 58.197 58.200 0.198 0.000 0.881 299 S CB 2.067 65.364 63.200 0.160 0.000 1.132 299 S HN 1.199 nan 8.310 nan 0.000 0.492 300 G N -0.330 108.610 108.800 0.234 0.000 2.696 300 G HA2 0.600 4.543 3.960 -0.028 0.000 0.295 300 G HA3 0.600 4.543 3.960 -0.028 0.000 0.295 300 G C -1.921 173.072 174.900 0.156 0.000 1.398 300 G CA -0.685 44.517 45.100 0.170 0.000 0.920 300 G HN 0.946 nan 8.290 nan 0.000 0.492 301 V N 1.965 121.954 119.914 0.125 0.000 2.378 301 V HA 0.407 4.510 4.120 -0.028 0.000 0.288 301 V C -0.084 176.023 176.094 0.022 0.000 1.016 301 V CA -0.544 61.812 62.300 0.092 0.000 0.840 301 V CB 1.177 33.065 31.823 0.108 0.000 0.994 301 V HN 0.601 nan 8.190 nan 0.000 0.431 302 I N 5.322 125.894 120.570 0.003 0.000 2.342 302 I HA 0.445 4.598 4.170 -0.028 0.000 0.291 302 I C -0.370 175.715 176.117 -0.055 0.000 1.010 302 I CA -0.665 60.606 61.300 -0.049 0.000 1.308 302 I CB 1.564 39.523 38.000 -0.068 0.000 1.400 302 I HN 0.237 nan 8.210 nan 0.000 0.488 303 V N 5.702 125.580 119.914 -0.061 0.000 2.417 303 V HA 0.499 4.602 4.120 -0.028 0.000 0.291 303 V C 0.624 176.705 176.094 -0.022 0.000 1.024 303 V CA -0.761 61.531 62.300 -0.013 0.000 0.861 303 V CB 1.449 33.319 31.823 0.078 0.000 0.985 303 V HN 0.885 nan 8.190 nan 0.000 0.436 304 A N 2.684 125.495 122.820 -0.016 0.000 2.445 304 A HA 0.168 4.471 4.320 -0.028 0.000 0.242 304 A C 1.177 178.803 177.584 0.071 0.000 1.075 304 A CA 0.188 52.220 52.037 -0.009 0.000 0.777 304 A CB -0.046 18.939 19.000 -0.024 0.000 1.013 304 A HN 0.997 nan 8.150 nan 0.000 0.493 305 D N 0.460 120.898 120.400 0.062 0.000 2.178 305 D HA -0.110 4.513 4.640 -0.028 0.000 0.201 305 D C 2.206 178.620 176.300 0.190 0.000 0.980 305 D CA 1.672 55.759 54.000 0.145 0.000 0.842 305 D CB 0.240 41.091 40.800 0.086 0.000 0.948 305 D HN 0.383 nan 8.370 nan 0.000 0.472 306 R N -0.812 119.759 120.500 0.119 0.000 2.096 306 R HA -0.031 4.292 4.340 -0.028 0.000 0.235 306 R C 2.493 178.893 176.300 0.167 0.000 1.127 306 R CA 0.943 57.115 56.100 0.121 0.000 0.968 306 R CB -1.168 29.183 30.300 0.086 0.000 0.861 306 R HN 0.224 nan 8.270 nan 0.000 0.440 307 V N -0.193 119.803 119.914 0.137 0.000 2.307 307 V HA -0.214 3.889 4.120 -0.028 0.000 0.245 307 V C 2.156 178.378 176.094 0.214 0.000 1.045 307 V CA 1.796 64.175 62.300 0.132 0.000 1.024 307 V CB -0.739 31.035 31.823 -0.082 0.000 0.651 307 V HN 0.658 nan 8.190 nan 0.000 0.449 308 W N 0.864 122.189 121.300 0.042 0.000 2.321 308 W HA -0.255 4.388 4.660 -0.029 0.000 0.306 308 W C 2.327 178.888 176.519 0.070 0.000 1.217 308 W CA 2.014 59.384 57.345 0.042 0.000 1.257 308 W CB -0.199 29.268 29.460 0.013 0.000 1.145 308 W HN 0.296 nan 8.180 nan 0.000 0.509 309 Q N 0.205 120.015 119.800 0.017 0.000 2.167 309 Q HA -0.139 4.184 4.340 -0.028 0.000 0.202 309 Q C 2.275 178.199 176.000 -0.126 0.000 0.970 309 Q CA 1.516 57.266 55.803 -0.088 0.000 0.855 309 Q CB -1.058 27.707 28.738 0.044 0.000 0.911 309 Q HN 0.304 nan 8.270 nan 0.000 0.438 310 V N 1.124 121.027 119.914 -0.019 0.000 2.358 310 V HA -0.217 3.886 4.120 -0.028 0.000 0.246 310 V C 2.397 178.460 176.094 -0.053 0.000 1.047 310 V CA 1.193 63.479 62.300 -0.023 0.000 1.035 310 V CB -0.607 31.232 31.823 0.027 0.000 0.658 310 V HN 0.258 nan 8.190 nan 0.000 0.452 311 L N -0.413 120.770 121.223 -0.066 0.000 2.042 311 L HA -0.160 4.163 4.340 -0.028 0.000 0.210 311 L C 2.495 179.200 176.870 -0.275 0.000 1.076 311 L CA 1.144 55.925 54.840 -0.098 0.000 0.749 311 L CB -0.784 41.127 42.059 -0.248 0.000 0.893 311 L HN 0.202 nan 8.230 nan 0.000 0.432 312 V N -0.349 119.242 119.914 -0.537 0.000 2.343 312 V HA -0.304 3.799 4.120 -0.028 0.000 0.247 312 V C 2.486 178.465 176.094 -0.192 0.000 1.051 312 V CA 1.715 63.758 62.300 -0.429 0.000 1.036 312 V CB -0.550 30.994 31.823 -0.464 0.000 0.654 312 V HN 0.508 nan 8.190 nan 0.000 0.451 313 Q N -0.070 119.637 119.800 -0.155 0.000 2.124 313 Q HA -0.139 4.184 4.340 -0.028 0.000 0.202 313 Q C 2.381 178.329 176.000 -0.086 0.000 0.977 313 Q CA 1.617 57.358 55.803 -0.103 0.000 0.850 313 Q CB -0.523 28.154 28.738 -0.102 0.000 0.901 313 Q HN 0.731 nan 8.270 nan 0.000 0.429 314 G N 0.936 109.695 108.800 -0.068 0.000 2.421 314 G HA2 -0.309 3.634 3.960 -0.028 0.000 0.216 314 G HA3 -0.309 3.634 3.960 -0.028 0.000 0.216 314 G C 1.600 176.529 174.900 0.049 0.000 1.171 314 G CA 1.151 46.223 45.100 -0.046 0.000 0.775 314 G HN 0.483 nan 8.290 nan 0.000 0.543 315 S N 0.880 116.617 115.700 0.061 0.000 2.382 315 S HA -0.135 4.318 4.470 -0.028 0.000 0.228 315 S C 1.783 176.383 174.600 0.000 0.000 1.027 315 S CA 1.744 59.963 58.200 0.033 0.000 0.991 315 S CB -0.335 62.849 63.200 -0.027 0.000 0.823 315 S HN 0.295 nan 8.310 nan 0.000 0.469 316 D N 1.368 121.753 120.400 -0.025 0.000 2.219 316 D HA 0.010 4.633 4.640 -0.028 0.000 0.205 316 D C 1.837 178.123 176.300 -0.023 0.000 0.970 316 D CA 0.872 54.858 54.000 -0.024 0.000 0.851 316 D CB -0.033 40.746 40.800 -0.034 0.000 0.943 316 D HN 0.366 nan 8.370 nan 0.000 0.488 317 K N -0.142 120.239 120.400 -0.031 0.000 2.242 317 K HA 0.185 4.487 4.320 -0.028 0.000 0.200 317 K C 2.028 178.614 176.600 -0.023 0.000 1.050 317 K CA 0.199 56.464 56.287 -0.037 0.000 0.981 317 K CB 0.316 32.777 32.500 -0.064 0.000 0.795 317 K HN 0.213 nan 8.250 nan 0.000 0.477 318 L N -0.762 120.459 121.223 -0.004 0.000 2.672 318 L HA 0.228 4.551 4.340 -0.028 0.000 0.236 318 L C 0.917 177.806 176.870 0.032 0.000 1.092 318 L CA 0.175 55.025 54.840 0.016 0.000 0.887 318 L CB 0.274 42.358 42.059 0.041 0.000 1.168 318 L HN 0.267 nan 8.230 nan 0.000 0.502 319 G N 0.325 109.143 108.800 0.030 0.000 2.587 319 G HA2 -0.258 3.685 3.960 -0.028 0.000 0.212 319 G HA3 -0.258 3.685 3.960 -0.028 0.000 0.212 319 G C -0.248 174.667 174.900 0.025 0.000 1.327 319 G CA -0.206 44.909 45.100 0.025 0.000 0.898 319 G HN 0.085 nan 8.290 nan 0.000 0.551 320 S N -0.936 114.773 115.700 0.016 0.000 2.558 320 S HA 0.340 4.793 4.470 -0.028 0.000 0.288 320 S C 0.639 175.226 174.600 -0.021 0.000 1.318 320 S CA 0.134 58.335 58.200 0.002 0.000 1.056 320 S CB 0.439 63.643 63.200 0.007 0.000 0.853 320 S HN 1.579 nan 8.310 nan 0.000 0.505 321 L N 5.328 126.515 121.223 -0.060 0.000 2.462 321 L HA 0.377 4.700 4.340 -0.028 0.000 0.272 321 L C 1.123 177.927 176.870 -0.110 0.000 1.166 321 L CA 0.676 55.444 54.840 -0.119 0.000 0.880 321 L CB 0.253 42.206 42.059 -0.176 0.000 1.142 321 L HN 0.756 nan 8.230 nan 0.000 0.473 322 G N 3.581 112.331 108.800 -0.084 0.000 3.316 322 G HA2 0.204 4.147 3.960 -0.028 0.000 0.255 322 G HA3 0.204 4.147 3.960 -0.028 0.000 0.255 322 G C -0.629 174.229 174.900 -0.070 0.000 0.880 322 G CA 0.077 45.139 45.100 -0.064 0.000 1.956 322 G HN 0.790 nan 8.290 nan 0.000 0.634 323 H N -0.653 118.240 119.070 -0.295 0.000 3.128 323 H HA 0.565 5.104 4.556 -0.028 0.000 0.336 323 H C -0.235 174.813 175.328 -0.467 0.000 1.026 323 H CA 0.088 55.882 56.048 -0.424 0.000 1.376 323 H CB 1.601 31.051 29.762 -0.520 0.000 1.882 323 H HN 0.458 nan 8.280 nan 0.000 0.479 324 G N 2.965 111.212 108.800 -0.923 0.000 2.733 324 G HA2 0.369 4.312 3.960 -0.028 0.000 0.297 324 G HA3 0.369 4.312 3.960 -0.028 0.000 0.297 324 G C -1.932 172.666 174.900 -0.504 0.000 1.452 324 G CA -0.985 43.675 45.100 -0.734 0.000 0.940 324 G HN 0.413 nan 8.290 nan 0.000 0.547 325 W N 1.112 122.438 121.300 0.042 0.000 2.520 325 W HA 0.479 5.121 4.660 -0.029 0.000 0.323 325 W C 1.311 177.955 176.519 0.208 0.000 1.062 325 W CA -0.735 56.668 57.345 0.098 0.000 1.215 325 W CB 2.014 31.535 29.460 0.101 0.000 1.340 325 W HN 0.542 nan 8.180 nan 0.000 0.516 326 T N 0.618 115.320 114.554 0.247 0.000 2.685 326 T HA -0.288 4.045 4.350 -0.028 0.000 0.268 326 T C 0.825 175.633 174.700 0.181 0.000 1.034 326 T CA 1.654 63.735 62.100 -0.031 0.000 1.149 326 T CB -0.341 68.237 68.868 -0.483 0.000 0.860 326 T HN 0.324 nan 8.240 nan 0.000 0.449 327 Y N 1.151 121.652 120.300 0.334 0.000 2.532 327 Y HA 0.482 5.015 4.550 -0.029 0.000 0.283 327 Y C 1.252 177.368 175.900 0.359 0.000 1.181 327 Y CA -1.453 56.870 58.100 0.371 0.000 1.256 327 Y CB -0.630 37.974 38.460 0.239 0.000 1.112 327 Y HN 0.031 nan 8.280 nan 0.000 0.521 328 S N 1.304 117.308 115.700 0.507 0.000 2.544 328 S HA 0.321 4.774 4.470 -0.028 0.000 0.290 328 S C 1.158 175.913 174.600 0.259 0.000 1.276 328 S CA 0.430 58.845 58.200 0.359 0.000 1.075 328 S CB -0.080 63.243 63.200 0.205 0.000 0.849 328 S HN 0.715 nan 8.310 nan 0.000 0.494 329 A N 3.438 126.361 122.820 0.172 0.000 2.905 329 A HA -0.195 4.108 4.320 -0.028 0.000 0.260 329 A C 0.489 178.058 177.584 -0.024 0.000 1.398 329 A CA 0.961 52.971 52.037 -0.045 0.000 0.840 329 A CB -2.882 16.136 19.000 0.029 0.000 1.059 329 A HN 1.114 nan 8.150 nan 0.000 0.647 330 H N 0.314 119.410 119.070 0.043 0.000 3.192 330 H HA 0.076 4.615 4.556 -0.028 0.000 0.295 330 H C -1.159 174.154 175.328 -0.026 0.000 0.943 330 H CA 0.019 56.123 56.048 0.092 0.000 1.416 330 H CB 0.635 30.450 29.762 0.087 0.000 1.434 330 H HN 0.222 nan 8.280 nan 0.000 0.565 331 P HA -0.184 nan 4.420 nan 0.000 0.215 331 P C 1.877 179.195 177.300 0.030 0.000 1.153 331 P CA 1.911 64.950 63.100 -0.101 0.000 0.853 331 P CB -0.053 31.554 31.700 -0.156 0.000 0.788 332 I N -3.747 116.948 120.570 0.209 0.000 2.546 332 I HA -0.172 3.981 4.170 -0.028 0.000 0.255 332 I C 1.547 177.700 176.117 0.059 0.000 1.163 332 I CA 1.474 62.849 61.300 0.125 0.000 1.457 332 I CB -1.021 37.056 38.000 0.128 0.000 1.092 332 I HN -0.076 nan 8.210 nan 0.000 0.434 333 C N 1.256 120.609 119.300 0.088 0.000 2.476 333 C HA -0.043 4.400 4.460 -0.028 0.000 0.278 333 C C 3.009 177.950 174.990 -0.082 0.000 1.274 333 C CA 0.827 59.836 59.018 -0.015 0.000 1.713 333 C CB -0.738 26.991 27.740 -0.017 0.000 2.039 333 C HN 0.637 nan 8.230 nan 0.000 0.484 334 V N 1.103 120.930 119.914 -0.145 0.000 2.407 334 V HA -0.081 4.022 4.120 -0.028 0.000 0.248 334 V C 2.514 178.519 176.094 -0.149 0.000 1.055 334 V CA 2.139 64.290 62.300 -0.248 0.000 1.049 334 V CB -1.621 29.950 31.823 -0.421 0.000 0.662 334 V HN 0.418 nan 8.190 nan 0.000 0.455 335 A N 0.989 123.751 122.820 -0.097 0.000 1.908 335 A HA -0.016 4.287 4.320 -0.028 0.000 0.218 335 A C 2.531 180.068 177.584 -0.078 0.000 1.181 335 A CA 2.644 54.637 52.037 -0.074 0.000 0.627 335 A CB -1.162 17.809 19.000 -0.048 0.000 0.818 335 A HN 0.982 nan 8.150 nan 0.000 0.445 336 A N -0.555 122.224 122.820 -0.069 0.000 1.902 336 A HA 0.106 4.409 4.320 -0.028 0.000 0.217 336 A C 2.414 179.935 177.584 -0.105 0.000 1.181 336 A CA 1.977 53.969 52.037 -0.075 0.000 0.623 336 A CB -1.380 17.604 19.000 -0.026 0.000 0.818 336 A HN 0.749 nan 8.150 nan 0.000 0.443 337 G N -0.527 108.207 108.800 -0.110 0.000 2.418 337 G HA2 -0.107 3.836 3.960 -0.028 0.000 0.217 337 G HA3 -0.107 3.836 3.960 -0.028 0.000 0.217 337 G C 1.518 176.336 174.900 -0.137 0.000 1.158 337 G CA 1.224 46.241 45.100 -0.139 0.000 0.771 337 G HN 0.313 nan 8.290 nan 0.000 0.545 338 V N 1.675 121.524 119.914 -0.107 0.000 2.255 338 V HA -0.189 3.914 4.120 -0.028 0.000 0.247 338 V C 3.354 179.392 176.094 -0.093 0.000 1.051 338 V CA 2.220 64.469 62.300 -0.085 0.000 1.018 338 V CB -1.015 30.768 31.823 -0.067 0.000 0.641 338 V HN 0.480 nan 8.190 nan 0.000 0.445 339 A N 0.284 123.041 122.820 -0.105 0.000 1.902 339 A HA -0.297 4.006 4.320 -0.028 0.000 0.217 339 A C 2.067 179.565 177.584 -0.145 0.000 1.181 339 A CA 2.382 54.347 52.037 -0.119 0.000 0.623 339 A CB -0.902 18.017 19.000 -0.136 0.000 0.818 339 A HN 0.647 nan 8.150 nan 0.000 0.443 340 N N 0.075 118.674 118.700 -0.169 0.000 2.084 340 N HA -0.115 4.608 4.740 -0.028 0.000 0.190 340 N C 1.568 176.993 175.510 -0.142 0.000 1.030 340 N CA 1.882 54.825 53.050 -0.178 0.000 0.849 340 N CB -0.388 37.993 38.487 -0.176 0.000 1.012 340 N HN 0.461 nan 8.380 nan 0.000 0.423 341 L N 0.208 121.344 121.223 -0.146 0.000 2.083 341 L HA -0.105 4.218 4.340 -0.028 0.000 0.209 341 L C 2.176 179.012 176.870 -0.056 0.000 1.083 341 L CA 1.185 55.960 54.840 -0.108 0.000 0.752 341 L CB -0.535 41.457 42.059 -0.113 0.000 0.899 341 L HN 0.339 nan 8.230 nan 0.000 0.433 342 E N 0.078 120.241 120.200 -0.061 0.000 2.077 342 E HA -0.261 4.072 4.350 -0.028 0.000 0.193 342 E C 2.127 178.698 176.600 -0.048 0.000 0.989 342 E CA 1.055 57.428 56.400 -0.045 0.000 0.800 342 E CB -0.153 29.518 29.700 -0.048 0.000 0.746 342 E HN 0.243 nan 8.360 nan 0.000 0.452 343 L N 1.098 122.277 121.223 -0.072 0.000 2.093 343 L HA -0.121 4.202 4.340 -0.028 0.000 0.208 343 L C 2.026 178.865 176.870 -0.052 0.000 1.085 343 L CA 1.321 56.117 54.840 -0.073 0.000 0.755 343 L CB -0.189 41.804 42.059 -0.111 0.000 0.904 343 L HN 0.111 nan 8.230 nan 0.000 0.435 344 I N -0.426 120.116 120.570 -0.047 0.000 2.208 344 I HA -0.316 3.837 4.170 -0.028 0.000 0.245 344 I C 1.958 178.070 176.117 -0.010 0.000 1.097 344 I CA 1.449 62.735 61.300 -0.023 0.000 1.363 344 I CB -0.453 37.542 38.000 -0.008 0.000 1.051 344 I HN 0.297 nan 8.210 nan 0.000 0.413 345 D N 0.535 120.931 120.400 -0.007 0.000 2.117 345 D HA -0.066 4.557 4.640 -0.028 0.000 0.198 345 D C 1.084 177.380 176.300 -0.007 0.000 0.982 345 D CA 0.784 54.785 54.000 0.000 0.000 0.828 345 D CB -0.241 40.562 40.800 0.006 0.000 0.967 345 D HN 0.406 nan 8.370 nan 0.000 0.464 349 L N -0.258 120.963 121.223 -0.004 0.000 2.341 349 L HA 0.064 4.387 4.340 -0.028 0.000 0.214 349 L C 2.113 178.980 176.870 -0.005 0.000 1.115 349 L CA 0.438 55.275 54.840 -0.006 0.000 0.820 349 L CB 0.008 42.061 42.059 -0.011 0.000 0.944 349 L HN 0.123 nan 8.230 nan 0.000 0.452 350 V N -0.465 119.448 119.914 -0.001 0.000 2.358 350 V HA -0.243 3.860 4.120 -0.028 0.000 0.246 350 V C 2.545 178.640 176.094 0.003 0.000 1.047 350 V CA 2.250 64.548 62.300 -0.005 0.000 1.035 350 V CB -0.704 31.119 31.823 -0.000 0.000 0.658 350 V HN 0.437 nan 8.190 nan 0.000 0.452 351 T N 0.354 114.912 114.554 0.007 0.000 2.684 351 T HA -0.239 4.094 4.350 -0.028 0.000 0.267 351 T C 1.869 176.577 174.700 0.014 0.000 1.036 351 T CA 2.104 64.212 62.100 0.012 0.000 1.148 351 T CB -0.467 68.406 68.868 0.010 0.000 0.863 351 T HN 0.481 nan 8.240 nan 0.000 0.436 352 N N 1.120 119.824 118.700 0.007 0.000 2.166 352 N HA -0.029 4.694 4.740 -0.028 0.000 0.186 352 N C 1.893 177.413 175.510 0.017 0.000 1.019 352 N CA 1.316 54.371 53.050 0.008 0.000 0.856 352 N CB -0.413 38.073 38.487 -0.002 0.000 0.993 352 N HN 0.369 nan 8.380 nan 0.000 0.426 353 A N -0.340 122.486 122.820 0.009 0.000 1.908 353 A HA -0.007 4.296 4.320 -0.028 0.000 0.218 353 A C 2.297 179.899 177.584 0.031 0.000 1.181 353 A CA 1.876 53.919 52.037 0.011 0.000 0.627 353 A CB -1.409 17.584 19.000 -0.013 0.000 0.818 353 A HN 0.442 nan 8.150 nan 0.000 0.445 354 G N -0.754 108.065 108.800 0.030 0.000 2.404 354 G HA2 -0.151 3.792 3.960 -0.028 0.000 0.215 354 G HA3 -0.151 3.792 3.960 -0.028 0.000 0.215 354 G C 1.493 176.438 174.900 0.074 0.000 1.174 354 G CA 0.943 46.075 45.100 0.053 0.000 0.780 354 G HN 0.634 nan 8.290 nan 0.000 0.537 355 E N -0.277 119.961 120.200 0.063 0.000 2.033 355 E HA -0.048 4.285 4.350 -0.028 0.000 0.189 355 E C 2.749 179.414 176.600 0.108 0.000 0.979 355 E CA 1.355 57.798 56.400 0.072 0.000 0.802 355 E CB -0.117 29.608 29.700 0.042 0.000 0.763 355 E HN 0.296 nan 8.360 nan 0.000 0.449 356 T N 0.184 114.794 114.554 0.094 0.000 2.985 356 T HA -0.037 4.295 4.350 -0.028 0.000 0.266 356 T C 1.812 176.641 174.700 0.215 0.000 1.076 356 T CA 0.855 63.041 62.100 0.144 0.000 1.135 356 T CB -0.224 68.684 68.868 0.066 0.000 0.890 356 T HN 0.308 nan 8.240 nan 0.000 0.480 357 G N 1.461 110.358 108.800 0.162 0.000 2.421 357 G HA2 -0.069 3.874 3.960 -0.028 0.000 0.216 357 G HA3 -0.069 3.874 3.960 -0.028 0.000 0.216 357 G C 1.840 176.866 174.900 0.211 0.000 1.171 357 G CA 0.831 46.053 45.100 0.204 0.000 0.775 357 G HN 0.551 nan 8.290 nan 0.000 0.543 358 A N 0.031 122.949 122.820 0.164 0.000 1.908 358 A HA -0.086 4.217 4.320 -0.028 0.000 0.218 358 A C 2.220 179.891 177.584 0.145 0.000 1.181 358 A CA 1.833 53.951 52.037 0.134 0.000 0.627 358 A CB -0.747 18.324 19.000 0.119 0.000 0.818 358 A HN 0.510 nan 8.150 nan 0.000 0.445 359 Y N -0.714 119.639 120.300 0.088 0.000 2.128 359 Y HA -0.234 4.300 4.550 -0.027 0.000 0.284 359 Y C 2.013 177.987 175.900 0.123 0.000 1.154 359 Y CA 2.068 60.219 58.100 0.086 0.000 1.149 359 Y CB -0.622 37.886 38.460 0.079 0.000 0.976 359 Y HN 0.342 nan 8.280 nan 0.000 0.505 360 F N 1.219 121.150 119.950 -0.031 0.000 2.102 360 F HA -0.165 4.347 4.527 -0.026 0.000 0.298 360 F C 2.293 178.003 175.800 -0.151 0.000 1.105 360 F CA 1.979 59.903 58.000 -0.126 0.000 1.239 360 F CB -0.665 38.319 39.000 -0.026 0.000 0.991 360 F HN -0.045 nan 8.300 nan 0.000 0.474 361 R N 0.107 120.484 120.500 -0.204 0.000 2.081 361 R HA -0.086 4.237 4.340 -0.028 0.000 0.235 361 R C 2.478 178.637 176.300 -0.233 0.000 1.131 361 R CA 1.210 57.132 56.100 -0.297 0.000 0.960 361 R CB -0.879 29.360 30.300 -0.102 0.000 0.856 361 R HN 0.395 nan 8.270 nan 0.000 0.436 362 A N 1.394 124.111 122.820 -0.170 0.000 1.877 362 A HA -0.173 4.130 4.320 -0.028 0.000 0.216 362 A C 1.923 179.384 177.584 -0.205 0.000 1.186 362 A CA 1.298 53.245 52.037 -0.149 0.000 0.620 362 A CB -0.245 18.692 19.000 -0.106 0.000 0.822 362 A HN 0.153 nan 8.150 nan 0.000 0.443 363 E N -0.495 119.510 120.200 -0.325 0.000 2.077 363 E HA -0.170 4.163 4.350 -0.028 0.000 0.193 363 E C 1.960 178.429 176.600 -0.219 0.000 0.989 363 E CA 1.010 57.228 56.400 -0.303 0.000 0.800 363 E CB -0.512 28.929 29.700 -0.433 0.000 0.746 363 E HN 0.481 nan 8.360 nan 0.000 0.452 364 L N 0.904 121.947 121.223 -0.299 0.000 2.046 364 L HA -0.099 4.224 4.340 -0.028 0.000 0.208 364 L C 2.240 179.021 176.870 -0.149 0.000 1.077 364 L CA 1.897 56.581 54.840 -0.260 0.000 0.747 364 L CB -0.817 40.971 42.059 -0.452 0.000 0.896 364 L HN 0.049 nan 8.230 nan 0.000 0.432 365 A N -0.773 121.958 122.820 -0.149 0.000 1.883 365 A HA -0.253 4.050 4.320 -0.028 0.000 0.217 365 A C 2.327 179.878 177.584 -0.055 0.000 1.186 365 A CA 2.006 53.990 52.037 -0.088 0.000 0.624 365 A CB -0.508 18.446 19.000 -0.077 0.000 0.822 365 A HN 0.469 nan 8.150 nan 0.000 0.444 366 K N -0.497 119.865 120.400 -0.064 0.000 2.097 366 K HA -0.068 4.235 4.320 -0.028 0.000 0.206 366 K C 2.262 178.853 176.600 -0.015 0.000 1.049 366 K CA 1.156 57.422 56.287 -0.036 0.000 0.933 366 K CB -0.284 32.190 32.500 -0.044 0.000 0.717 366 K HN 0.461 nan 8.250 nan 0.000 0.442 367 A N 0.804 123.610 122.820 -0.022 0.000 1.930 367 A HA -0.070 4.233 4.320 -0.028 0.000 0.215 367 A C 2.063 179.674 177.584 0.046 0.000 1.176 367 A CA 1.648 53.691 52.037 0.011 0.000 0.632 367 A CB -0.033 18.969 19.000 0.003 0.000 0.819 367 A HN 0.221 nan 8.150 nan 0.000 0.445 368 V N -4.668 115.271 119.914 0.041 0.000 3.426 368 V HA 0.387 4.490 4.120 -0.028 0.000 0.279 368 V C 1.834 177.974 176.094 0.077 0.000 1.544 368 V CA 0.896 63.248 62.300 0.087 0.000 1.017 368 V CB -0.451 31.432 31.823 0.100 0.000 0.821 368 V HN 0.315 nan 8.190 nan 0.000 0.432 369 G N 1.578 110.393 108.800 0.025 0.000 2.462 369 G HA2 -0.064 3.879 3.960 -0.028 0.000 0.220 369 G HA3 -0.064 3.879 3.960 -0.028 0.000 0.220 369 G C 1.370 176.286 174.900 0.027 0.000 1.121 369 G CA 1.021 46.124 45.100 0.005 0.000 0.758 369 G HN 0.841 nan 8.290 nan 0.000 0.559 370 G N -1.186 107.640 108.800 0.043 0.000 2.813 370 G HA2 -0.010 3.933 3.960 -0.028 0.000 0.209 370 G HA3 -0.010 3.933 3.960 -0.028 0.000 0.209 370 G C 0.632 175.560 174.900 0.046 0.000 1.150 370 G CA -0.277 44.843 45.100 0.033 0.000 0.785 370 G HN 0.497 nan 8.290 nan 0.000 0.535 371 H N 1.308 120.377 119.070 -0.001 0.000 2.815 371 H HA 0.056 4.594 4.556 -0.029 0.000 0.350 371 H C 1.622 176.922 175.328 -0.046 0.000 1.080 371 H CA 0.582 56.627 56.048 -0.006 0.000 1.433 371 H CB 1.139 30.918 29.762 0.027 0.000 1.432 371 H HN 0.320 nan 8.280 nan 0.000 0.592 372 K N 2.742 122.942 120.400 -0.334 0.000 2.362 372 K HA -0.093 4.210 4.320 -0.028 0.000 0.200 372 K C 0.379 176.946 176.600 -0.055 0.000 1.046 372 K CA 1.689 57.875 56.287 -0.168 0.000 0.952 372 K CB 0.165 32.537 32.500 -0.212 0.000 0.753 372 K HN 0.455 nan 8.250 nan 0.000 0.466 373 N N 0.458 119.223 118.700 0.107 0.000 2.203 373 N HA 0.087 4.810 4.740 -0.028 0.000 0.207 373 N C -1.277 174.265 175.510 0.054 0.000 1.130 373 N CA -0.270 52.733 53.050 -0.079 0.000 0.861 373 N CB 1.347 39.419 38.487 -0.692 0.000 1.005 373 N HN -0.104 nan 8.380 nan 0.000 0.507 374 V N 1.084 121.065 119.914 0.112 0.000 2.334 374 V HA 0.291 4.394 4.120 -0.028 0.000 0.267 374 V C 1.360 177.429 176.094 -0.041 0.000 1.040 374 V CA -0.314 62.005 62.300 0.033 0.000 0.866 374 V CB 0.806 32.653 31.823 0.041 0.000 1.019 374 V HN 0.328 nan 8.190 nan 0.000 0.468 375 G N 4.160 112.904 108.800 -0.092 0.000 2.403 375 G HA2 -0.029 3.914 3.960 -0.028 0.000 0.216 375 G HA3 -0.029 3.914 3.960 -0.028 0.000 0.216 375 G C 0.462 175.189 174.900 -0.288 0.000 1.154 375 G CA 0.467 45.519 45.100 -0.079 0.000 0.784 375 G HN 0.641 nan 8.290 nan 0.000 0.538 376 E N -1.124 118.806 120.200 -0.450 0.000 2.381 376 E HA 0.431 4.764 4.350 -0.028 0.000 0.286 376 E C -1.875 174.552 176.600 -0.289 0.000 0.960 376 E CA -0.638 55.518 56.400 -0.406 0.000 0.793 376 E CB 2.175 31.437 29.700 -0.731 0.000 1.225 376 E HN -0.094 nan 8.360 nan 0.000 0.420 377 V N 4.448 124.261 119.914 -0.170 0.000 2.417 377 V HA 0.665 4.768 4.120 -0.028 0.000 0.291 377 V C -0.187 175.858 176.094 -0.081 0.000 1.024 377 V CA -0.435 61.789 62.300 -0.128 0.000 0.861 377 V CB 1.219 32.981 31.823 -0.103 0.000 0.985 377 V HN 0.721 nan 8.190 nan 0.000 0.436 378 R N 3.144 123.610 120.500 -0.057 0.000 2.781 378 R HA 0.978 5.301 4.340 -0.028 0.000 0.269 378 R C -0.233 176.081 176.300 0.024 0.000 1.025 378 R CA -0.548 55.550 56.100 -0.003 0.000 0.914 378 R CB 2.321 32.630 30.300 0.015 0.000 1.236 378 R HN 1.057 nan 8.270 nan 0.000 0.465 379 G N 0.149 108.987 108.800 0.062 0.000 2.359 379 G HA2 0.327 4.270 3.960 -0.028 0.000 0.293 379 G HA3 0.327 4.270 3.960 -0.028 0.000 0.293 379 G C -2.146 172.827 174.900 0.121 0.000 1.300 379 G CA -0.317 44.838 45.100 0.091 0.000 0.888 379 G HN 0.670 nan 8.290 nan 0.000 0.541 380 D N -1.336 119.144 120.400 0.134 0.000 2.717 380 D HA 0.650 5.273 4.640 -0.028 0.000 0.223 380 D C 0.632 176.982 176.300 0.084 0.000 1.240 380 D CA 1.620 55.707 54.000 0.145 0.000 0.801 380 D CB 1.595 42.540 40.800 0.241 0.000 1.556 380 D HN 1.962 nan 8.370 nan 0.000 0.462 384 A N 2.291 125.280 122.820 0.281 0.000 2.572 384 A HA 1.032 5.335 4.320 -0.028 0.000 0.295 384 A C -1.502 176.229 177.584 0.244 0.000 1.072 384 A CA 0.046 52.210 52.037 0.212 0.000 0.691 384 A CB 2.184 21.238 19.000 0.091 0.000 1.291 384 A HN 1.007 nan 8.150 nan 0.000 0.404 385 A N 0.260 123.151 122.820 0.119 0.000 2.515 385 A HA 0.739 5.042 4.320 -0.028 0.000 0.298 385 A C -1.397 176.159 177.584 -0.047 0.000 1.059 385 A CA -0.481 51.585 52.037 0.048 0.000 0.698 385 A CB 1.569 20.578 19.000 0.016 0.000 1.289 385 A HN 1.554 nan 8.150 nan 0.000 0.404 386 V N 1.587 121.420 119.914 -0.135 0.000 2.378 386 V HA 0.466 4.569 4.120 -0.028 0.000 0.288 386 V C -0.102 175.614 176.094 -0.631 0.000 1.016 386 V CA -0.382 61.717 62.300 -0.336 0.000 0.840 386 V CB 1.204 32.862 31.823 -0.275 0.000 0.994 386 V HN 0.956 nan 8.190 nan 0.000 0.431 387 E N 3.997 123.853 120.200 -0.573 0.000 2.156 387 E HA 0.585 4.918 4.350 -0.028 0.000 0.279 387 E C -1.438 174.857 176.600 -0.509 0.000 0.965 387 E CA -0.552 55.563 56.400 -0.475 0.000 0.789 387 E CB 0.981 30.513 29.700 -0.279 0.000 1.098 387 E HN 0.489 nan 8.360 nan 0.000 0.397 388 F N 3.603 123.662 119.950 0.182 0.000 2.399 388 F HA 0.429 4.939 4.527 -0.028 0.000 0.334 388 F C 0.147 176.149 175.800 0.336 0.000 1.097 388 F CA -0.759 57.396 58.000 0.259 0.000 1.076 388 F CB 1.397 40.651 39.000 0.424 0.000 1.162 388 F HN 0.232 nan 8.300 nan 0.000 0.495 389 V N -0.533 119.591 119.914 0.350 0.000 3.078 389 V HA 0.856 4.959 4.120 -0.028 0.000 0.311 389 V C 0.098 175.966 176.094 -0.378 0.000 1.138 389 V CA -0.680 61.614 62.300 -0.009 0.000 1.007 389 V CB 1.294 33.010 31.823 -0.178 0.000 1.045 389 V HN 0.858 nan 8.190 nan 0.000 0.432 390 A N 0.647 122.916 122.820 -0.919 0.000 1.975 390 A HA 0.200 4.503 4.320 -0.028 0.000 0.215 390 A C 0.821 178.150 177.584 -0.425 0.000 1.170 390 A CA 1.498 52.900 52.037 -1.057 0.000 0.656 390 A CB -0.337 18.035 19.000 -1.045 0.000 0.821 390 A HN 1.012 nan 8.150 nan 0.000 0.449 391 D N -1.436 118.758 120.400 -0.345 0.000 2.855 391 D HA 0.297 4.920 4.640 -0.028 0.000 0.241 391 D C 0.019 176.195 176.300 -0.206 0.000 1.277 391 D CA -0.321 53.545 54.000 -0.222 0.000 0.918 391 D CB 1.328 42.013 40.800 -0.191 0.000 1.462 391 D HN 0.058 nan 8.370 nan 0.000 0.559 392 K N 1.815 122.130 120.400 -0.142 0.000 2.044 392 K HA -0.064 4.239 4.320 -0.028 0.000 0.204 392 K C 1.059 177.592 176.600 -0.112 0.000 1.049 392 K CA 0.782 57.006 56.287 -0.105 0.000 0.945 392 K CB 0.304 32.769 32.500 -0.058 0.000 0.724 392 K HN 0.358 nan 8.250 nan 0.000 0.440 393 D N 1.232 121.571 120.400 -0.101 0.000 2.104 393 D HA -0.152 4.471 4.640 -0.028 0.000 0.194 393 D C 1.019 177.246 176.300 -0.121 0.000 0.994 393 D CA 1.322 55.265 54.000 -0.094 0.000 0.830 393 D CB -0.150 40.603 40.800 -0.077 0.000 0.959 393 D HN 0.148 nan 8.370 nan 0.000 0.452 394 D N -0.388 119.927 120.400 -0.142 0.000 2.340 394 D HA 0.029 4.652 4.640 -0.028 0.000 0.217 394 D C 0.237 176.406 176.300 -0.220 0.000 1.081 394 D CA -0.150 53.757 54.000 -0.155 0.000 0.842 394 D CB 0.154 40.878 40.800 -0.127 0.000 0.934 394 D HN 0.109 nan 8.370 nan 0.000 0.511 395 R N 0.668 120.999 120.500 -0.282 0.000 3.188 395 R HA -0.174 4.149 4.340 -0.028 0.000 0.247 395 R C -1.172 174.805 176.300 -0.538 0.000 0.918 395 R CA -0.014 55.810 56.100 -0.459 0.000 0.629 395 R CB -1.657 28.332 30.300 -0.518 0.000 1.087 395 R HN -0.073 nan 8.270 nan 0.000 0.462 396 V N 4.174 123.825 119.914 -0.439 0.000 2.406 396 V HA 0.334 4.437 4.120 -0.028 0.000 0.272 396 V C 0.494 176.309 176.094 -0.464 0.000 1.043 396 V CA -0.170 61.920 62.300 -0.350 0.000 0.915 396 V CB 0.854 32.537 31.823 -0.232 0.000 0.988 396 V HN 0.179 nan 8.190 nan 0.000 0.466 397 F N 3.827 123.711 119.950 -0.111 0.000 2.371 397 F HA 0.513 5.022 4.527 -0.028 0.000 0.329 397 F C 0.416 176.171 175.800 -0.076 0.000 1.107 397 F CA -0.468 57.500 58.000 -0.054 0.000 1.137 397 F CB 0.486 39.509 39.000 0.039 0.000 1.214 397 F HN 0.300 nan 8.300 nan 0.000 0.536 398 F N 0.693 120.812 119.950 0.283 0.000 2.506 398 F HA 0.040 4.553 4.527 -0.023 0.000 0.351 398 F C 0.762 176.662 175.800 0.168 0.000 1.136 398 F CA -0.409 57.707 58.000 0.194 0.000 1.298 398 F CB 0.101 39.219 39.000 0.197 0.000 1.145 398 F HN 0.431 nan 8.300 nan 0.000 0.593 399 D N 1.291 121.884 120.400 0.322 0.000 2.455 399 D HA 0.224 4.847 4.640 -0.028 0.000 0.241 399 D C 0.855 177.260 176.300 0.174 0.000 1.138 399 D CA 0.411 54.527 54.000 0.194 0.000 0.877 399 D CB 1.097 41.982 40.800 0.142 0.000 1.187 399 D HN 0.596 nan 8.370 nan 0.000 0.451 400 A N 2.854 125.744 122.820 0.117 0.000 2.024 400 A HA -0.192 4.111 4.320 -0.028 0.000 0.220 400 A C 2.175 179.791 177.584 0.053 0.000 1.164 400 A CA 1.851 53.939 52.037 0.084 0.000 0.643 400 A CB -0.861 18.169 19.000 0.050 0.000 0.806 400 A HN 0.664 nan 8.150 nan 0.000 0.451 401 S N -0.776 114.952 115.700 0.047 0.000 2.419 401 S HA -0.255 4.198 4.470 -0.028 0.000 0.233 401 S C 1.872 176.477 174.600 0.008 0.000 1.016 401 S CA 1.488 59.702 58.200 0.024 0.000 0.974 401 S CB -0.466 62.749 63.200 0.025 0.000 0.786 401 S HN 0.677 nan 8.310 nan 0.000 0.492 402 Q N 0.875 120.686 119.800 0.019 0.000 2.291 402 Q HA 0.052 4.375 4.340 -0.028 0.000 0.205 402 Q C -0.129 175.818 176.000 -0.088 0.000 0.970 402 Q CA 0.500 56.284 55.803 -0.031 0.000 0.876 402 Q CB -0.184 28.541 28.738 -0.022 0.000 0.935 402 Q HN 0.577 nan 8.270 nan 0.000 0.455 403 K N -0.092 120.273 120.400 -0.058 0.000 3.148 403 K HA -0.217 4.086 4.320 -0.028 0.000 0.267 403 K C 0.474 176.982 176.600 -0.152 0.000 0.996 403 K CA 0.066 56.306 56.287 -0.078 0.000 0.737 403 K CB -1.008 31.447 32.500 -0.075 0.000 1.308 403 K HN 0.280 nan 8.250 nan 0.000 0.470 404 I N -0.201 120.247 120.570 -0.204 0.000 2.163 404 I HA -0.201 3.952 4.170 -0.028 0.000 0.243 404 I C 2.687 178.645 176.117 -0.266 0.000 1.085 404 I CA 2.198 63.280 61.300 -0.363 0.000 1.347 404 I CB -1.435 36.223 38.000 -0.570 0.000 1.044 404 I HN 0.592 nan 8.210 nan 0.000 0.408 405 G N 1.918 110.687 108.800 -0.052 0.000 2.514 405 G HA2 -0.212 3.731 3.960 -0.028 0.000 0.217 405 G HA3 -0.212 3.731 3.960 -0.028 0.000 0.217 405 G C -0.474 174.386 174.900 -0.066 0.000 1.198 405 G CA 0.714 45.837 45.100 0.038 0.000 0.780 405 G HN 0.295 nan 8.290 nan 0.000 0.565 406 P HA -0.098 nan 4.420 nan 0.000 0.216 406 P C 1.949 179.162 177.300 -0.145 0.000 1.150 406 P CA 1.328 64.365 63.100 -0.105 0.000 0.843 406 P CB -0.070 31.576 31.700 -0.089 0.000 0.787 407 Q N -0.832 118.849 119.800 -0.198 0.000 2.096 407 Q HA -0.119 4.204 4.340 -0.028 0.000 0.204 407 Q C 2.067 177.911 176.000 -0.260 0.000 0.982 407 Q CA 1.384 57.042 55.803 -0.242 0.000 0.850 407 Q CB -0.728 27.812 28.738 -0.328 0.000 0.901 407 Q HN 0.134 nan 8.270 nan 0.000 0.422 408 V N 0.753 120.479 119.914 -0.313 0.000 2.358 408 V HA -0.244 3.859 4.120 -0.028 0.000 0.246 408 V C 2.244 178.262 176.094 -0.127 0.000 1.047 408 V CA 1.726 63.860 62.300 -0.278 0.000 1.035 408 V CB -0.938 30.669 31.823 -0.361 0.000 0.658 408 V HN 0.383 nan 8.190 nan 0.000 0.452 409 A N -0.207 122.550 122.820 -0.105 0.000 1.933 409 A HA -0.217 4.086 4.320 -0.028 0.000 0.218 409 A C 2.397 179.935 177.584 -0.076 0.000 1.175 409 A CA 2.478 54.466 52.037 -0.082 0.000 0.628 409 A CB -0.916 18.017 19.000 -0.112 0.000 0.814 409 A HN 0.502 nan 8.150 nan 0.000 0.444 410 T N 0.253 114.749 114.554 -0.096 0.000 2.737 410 T HA -0.005 4.328 4.350 -0.028 0.000 0.265 410 T C 2.263 176.920 174.700 -0.071 0.000 1.038 410 T CA 1.569 63.619 62.100 -0.084 0.000 1.144 410 T CB -0.474 68.335 68.868 -0.098 0.000 0.866 410 T HN 0.598 nan 8.240 nan 0.000 0.434 411 A N 1.301 124.068 122.820 -0.089 0.000 1.908 411 A HA -0.052 4.251 4.320 -0.028 0.000 0.218 411 A C 2.245 179.811 177.584 -0.030 0.000 1.181 411 A CA 1.372 53.366 52.037 -0.071 0.000 0.627 411 A CB -0.862 18.076 19.000 -0.103 0.000 0.818 411 A HN 0.395 nan 8.150 nan 0.000 0.445 412 L N -0.282 120.935 121.223 -0.011 0.000 2.046 412 L HA -0.068 4.255 4.340 -0.028 0.000 0.208 412 L C 2.715 179.607 176.870 0.037 0.000 1.077 412 L CA 2.202 57.067 54.840 0.042 0.000 0.747 412 L CB -0.839 41.275 42.059 0.091 0.000 0.896 412 L HN 0.353 nan 8.230 nan 0.000 0.432 413 A N -0.564 122.263 122.820 0.012 0.000 1.902 413 A HA -0.121 4.182 4.320 -0.028 0.000 0.217 413 A C 2.426 180.013 177.584 0.004 0.000 1.181 413 A CA 1.759 53.801 52.037 0.008 0.000 0.623 413 A CB -1.166 17.824 19.000 -0.017 0.000 0.818 413 A HN 0.557 nan 8.150 nan 0.000 0.443 414 A N 0.158 122.973 122.820 -0.009 0.000 2.019 414 A HA -0.046 4.257 4.320 -0.028 0.000 0.219 414 A C 2.277 179.861 177.584 0.000 0.000 1.164 414 A CA 2.030 54.061 52.037 -0.011 0.000 0.644 414 A CB -0.731 18.255 19.000 -0.024 0.000 0.805 414 A HN 1.056 nan 8.150 nan 0.000 0.449 415 S N -2.200 113.506 115.700 0.011 0.000 2.575 415 S HA 0.407 4.860 4.470 -0.028 0.000 0.215 415 S C 1.210 175.827 174.600 0.029 0.000 0.966 415 S CA 0.953 59.164 58.200 0.019 0.000 0.911 415 S CB -0.164 63.052 63.200 0.026 0.000 0.780 415 S HN 1.872 nan 8.310 nan 0.000 0.514 416 G N -0.213 108.606 108.800 0.031 0.000 2.148 416 G HA2 -0.167 3.776 3.960 -0.028 0.000 0.203 416 G HA3 -0.167 3.776 3.960 -0.028 0.000 0.203 416 G C -0.191 174.740 174.900 0.053 0.000 0.993 416 G CA -0.144 44.978 45.100 0.037 0.000 0.661 416 G HN 0.754 nan 8.290 nan 0.000 0.518 417 V N 1.327 121.282 119.914 0.069 0.000 2.531 417 V HA 0.615 4.718 4.120 -0.028 0.000 0.301 417 V C 0.252 176.418 176.094 0.119 0.000 1.034 417 V CA -0.834 61.529 62.300 0.105 0.000 0.865 417 V CB 1.909 33.814 31.823 0.137 0.000 0.995 417 V HN 0.290 nan 8.190 nan 0.000 0.424 418 I N 4.269 124.916 120.570 0.128 0.000 2.304 418 I HA 0.662 4.814 4.170 -0.028 0.000 0.291 418 I C 0.839 177.071 176.117 0.191 0.000 1.018 418 I CA 0.251 61.615 61.300 0.107 0.000 1.260 418 I CB 1.283 39.328 38.000 0.076 0.000 1.390 418 I HN 0.746 nan 8.210 nan 0.000 0.475 419 G N 5.492 114.353 108.800 0.100 0.000 2.788 419 G HA2 0.672 4.615 3.960 -0.028 0.000 0.293 419 G HA3 0.672 4.615 3.960 -0.028 0.000 0.293 419 G C -1.376 173.344 174.900 -0.299 0.000 1.305 419 G CA -0.772 44.300 45.100 -0.047 0.000 1.005 419 G HN 0.529 nan 8.290 nan 0.000 0.496 420 R N -0.257 119.931 120.500 -0.519 0.000 2.534 420 R HA 0.649 4.972 4.340 -0.028 0.000 0.301 420 R C 0.163 176.245 176.300 -0.364 0.000 0.961 420 R CA -0.493 55.230 56.100 -0.628 0.000 0.871 420 R CB 1.565 31.058 30.300 -1.345 0.000 1.170 420 R HN 0.709 nan 8.270 nan 0.000 0.446 424 Q N -0.414 119.415 119.800 0.048 0.000 2.470 424 Q HA 0.083 4.406 4.340 -0.028 0.000 0.294 424 Q C 0.261 176.297 176.000 0.060 0.000 1.356 424 Q CA 1.409 57.240 55.803 0.047 0.000 0.805 424 Q CB -1.578 27.195 28.738 0.059 0.000 1.157 424 Q HN 1.139 nan 8.270 nan 0.000 0.431 425 G N -0.429 108.417 108.800 0.077 0.000 2.313 425 G HA2 0.235 4.178 3.960 -0.028 0.000 0.296 425 G HA3 0.235 4.178 3.960 -0.028 0.000 0.296 425 G C -2.025 172.979 174.900 0.173 0.000 1.356 425 G CA -0.778 44.395 45.100 0.122 0.000 0.833 425 G HN 0.038 nan 8.290 nan 0.000 0.552 426 D N 0.863 121.429 120.400 0.278 0.000 2.477 426 D HA 0.525 5.148 4.640 -0.028 0.000 0.239 426 D C -0.393 176.130 176.300 0.373 0.000 1.102 426 D CA 0.278 54.490 54.000 0.353 0.000 0.901 426 D CB 1.159 42.249 40.800 0.483 0.000 1.026 426 D HN 0.368 nan 8.370 nan 0.000 0.515 427 I N 1.884 122.598 120.570 0.240 0.000 2.548 427 I HA 0.165 4.318 4.170 -0.028 0.000 0.287 427 I C -0.904 175.256 176.117 0.072 0.000 1.103 427 I CA -0.968 60.385 61.300 0.088 0.000 1.049 427 I CB 2.597 40.629 38.000 0.053 0.000 1.232 427 I HN 0.016 nan 8.210 nan 0.000 0.429 428 L N 6.164 127.408 121.223 0.035 0.000 2.257 428 L HA 0.796 5.119 4.340 -0.028 0.000 0.290 428 L C 0.217 176.934 176.870 -0.254 0.000 1.044 428 L CA 0.344 55.141 54.840 -0.071 0.000 0.810 428 L CB 0.914 43.007 42.059 0.056 0.000 1.193 428 L HN 0.656 nan 8.230 nan 0.000 0.425 429 G N 3.738 112.367 108.800 -0.285 0.000 2.417 429 G HA2 0.636 4.579 3.960 -0.028 0.000 0.334 429 G HA3 0.636 4.579 3.960 -0.028 0.000 0.334 429 G C -1.544 173.265 174.900 -0.152 0.000 1.150 429 G CA -0.352 44.688 45.100 -0.101 0.000 0.923 429 G HN 0.380 nan 8.290 nan 0.000 0.485 430 F N -0.009 120.180 119.950 0.398 0.000 2.556 430 F HA 0.659 5.168 4.527 -0.029 0.000 0.314 430 F C 0.291 176.133 175.800 0.070 0.000 1.106 430 F CA -0.990 57.218 58.000 0.346 0.000 0.911 430 F CB 2.947 42.212 39.000 0.441 0.000 1.190 430 F HN 0.626 nan 8.300 nan 0.000 0.448 431 A N 3.933 126.722 122.820 -0.052 0.000 3.409 431 A HA 0.632 4.935 4.320 -0.028 0.000 0.282 431 A C -2.977 174.512 177.584 -0.159 0.000 1.064 431 A CA -1.380 50.508 52.037 -0.248 0.000 0.889 431 A CB -0.129 18.453 19.000 -0.698 0.000 1.251 431 A HN 0.333 nan 8.150 nan 0.000 0.538 432 P HA 0.315 nan 4.420 nan 0.000 0.272 432 P C -2.653 174.605 177.300 -0.070 0.000 1.240 432 P CA -1.025 62.029 63.100 -0.077 0.000 0.791 432 P CB -0.059 31.516 31.700 -0.210 0.000 0.978 433 P HA 0.055 nan 4.420 nan 0.000 0.267 433 P C 0.702 177.975 177.300 -0.045 0.000 1.200 433 P CA 0.357 63.431 63.100 -0.044 0.000 0.772 433 P CB 0.185 31.874 31.700 -0.018 0.000 0.855 434 L N 1.643 122.844 121.223 -0.036 0.000 2.551 434 L HA -0.089 4.234 4.340 -0.028 0.000 0.228 434 L C 1.788 178.645 176.870 -0.023 0.000 1.153 434 L CA 0.939 55.763 54.840 -0.028 0.000 0.851 434 L CB -0.820 41.225 42.059 -0.022 0.000 0.959 434 L HN 0.528 nan 8.230 nan 0.000 0.451 435 C N -1.830 117.458 119.300 -0.020 0.000 2.626 435 C HA 0.273 4.716 4.460 -0.028 0.000 0.266 435 C C 1.121 176.100 174.990 -0.018 0.000 1.317 435 C CA -1.236 57.774 59.018 -0.013 0.000 1.716 435 C CB -1.593 26.146 27.740 -0.001 0.000 1.819 435 C HN 0.291 nan 8.230 nan 0.000 0.578 436 L N 3.907 125.107 121.223 -0.038 0.000 2.578 436 L HA 0.252 4.575 4.340 -0.028 0.000 0.279 436 L C 0.925 177.770 176.870 -0.041 0.000 1.227 436 L CA 1.232 56.036 54.840 -0.060 0.000 0.900 436 L CB 0.344 42.324 42.059 -0.132 0.000 1.144 436 L HN 0.610 nan 8.230 nan 0.000 0.496 437 T N 1.776 116.310 114.554 -0.033 0.000 2.874 437 T HA 0.347 4.680 4.350 -0.028 0.000 0.281 437 T C 1.321 176.010 174.700 -0.019 0.000 0.994 437 T CA -0.503 61.579 62.100 -0.029 0.000 1.015 437 T CB 0.850 69.705 68.868 -0.023 0.000 1.028 437 T HN 0.675 nan 8.240 nan 0.000 0.523 438 R N 0.409 120.875 120.500 -0.057 0.000 2.105 438 R HA -0.124 4.199 4.340 -0.028 0.000 0.239 438 R C 2.248 178.581 176.300 0.056 0.000 1.135 438 R CA 1.837 57.893 56.100 -0.073 0.000 0.967 438 R CB -0.326 29.716 30.300 -0.429 0.000 0.861 438 R HN 0.712 nan 8.270 nan 0.000 0.442 439 E N 0.596 120.801 120.200 0.008 0.000 2.110 439 E HA -0.174 4.159 4.350 -0.028 0.000 0.193 439 E C 2.004 178.629 176.600 0.043 0.000 0.988 439 E CA 1.200 57.620 56.400 0.034 0.000 0.804 439 E CB -0.035 29.671 29.700 0.010 0.000 0.745 439 E HN 0.368 nan 8.360 nan 0.000 0.458 440 Q N -0.093 119.717 119.800 0.018 0.000 2.083 440 Q HA -0.018 4.305 4.340 -0.028 0.000 0.198 440 Q C 2.230 178.218 176.000 -0.021 0.000 0.969 440 Q CA 1.232 57.032 55.803 -0.004 0.000 0.838 440 Q CB -0.199 28.524 28.738 -0.025 0.000 0.900 440 Q HN 0.308 nan 8.270 nan 0.000 0.436 441 A N 1.673 124.489 122.820 -0.007 0.000 1.917 441 A HA -0.270 4.033 4.320 -0.028 0.000 0.219 441 A C 1.608 179.274 177.584 0.136 0.000 1.182 441 A CA 1.992 54.041 52.037 0.021 0.000 0.633 441 A CB -0.596 18.534 19.000 0.217 0.000 0.819 441 A HN 0.268 nan 8.150 nan 0.000 0.448 442 D N -0.122 120.380 120.400 0.170 0.000 2.144 442 D HA -0.120 4.503 4.640 -0.028 0.000 0.199 442 D C 1.838 178.189 176.300 0.085 0.000 0.984 442 D CA 1.221 55.306 54.000 0.141 0.000 0.834 442 D CB -0.337 40.552 40.800 0.149 0.000 0.955 442 D HN 0.569 nan 8.370 nan 0.000 0.465 443 I N 0.359 120.966 120.570 0.061 0.000 2.202 443 I HA -0.212 3.941 4.170 -0.028 0.000 0.242 443 I C 2.442 178.586 176.117 0.045 0.000 1.091 443 I CA 0.520 61.848 61.300 0.046 0.000 1.368 443 I CB -0.164 37.856 38.000 0.033 0.000 1.058 443 I HN -0.129 nan 8.210 nan 0.000 0.410 444 V N 0.448 120.377 119.914 0.025 0.000 2.332 444 V HA -0.252 3.851 4.120 -0.028 0.000 0.248 444 V C 2.431 178.556 176.094 0.053 0.000 1.055 444 V CA 1.651 63.959 62.300 0.013 0.000 1.038 444 V CB -0.503 31.250 31.823 -0.116 0.000 0.651 444 V HN 0.247 nan 8.190 nan 0.000 0.450 445 V N -0.610 119.355 119.914 0.085 0.000 2.307 445 V HA -0.238 3.865 4.120 -0.028 0.000 0.245 445 V C 2.650 178.779 176.094 0.057 0.000 1.045 445 V CA 2.307 64.640 62.300 0.056 0.000 1.024 445 V CB -0.591 31.251 31.823 0.031 0.000 0.651 445 V HN 0.606 nan 8.190 nan 0.000 0.449 446 S N -0.552 115.183 115.700 0.059 0.000 2.356 446 S HA -0.217 4.236 4.470 -0.028 0.000 0.223 446 S C 2.115 176.754 174.600 0.065 0.000 1.032 446 S CA 1.478 59.713 58.200 0.057 0.000 1.005 446 S CB -0.200 63.032 63.200 0.052 0.000 0.867 446 S HN 0.508 nan 8.310 nan 0.000 0.449 447 K N 0.361 120.803 120.400 0.071 0.000 2.097 447 K HA -0.033 4.270 4.320 -0.028 0.000 0.206 447 K C 2.234 178.897 176.600 0.105 0.000 1.049 447 K CA 1.539 57.873 56.287 0.079 0.000 0.933 447 K CB -1.014 31.534 32.500 0.080 0.000 0.717 447 K HN 0.420 nan 8.250 nan 0.000 0.442 448 T N 1.545 116.183 114.554 0.140 0.000 2.746 448 T HA -0.132 4.201 4.350 -0.028 0.000 0.267 448 T C 2.035 176.822 174.700 0.146 0.000 1.039 448 T CA 1.492 63.709 62.100 0.195 0.000 1.142 448 T CB -0.220 68.808 68.868 0.266 0.000 0.866 448 T HN 0.332 nan 8.240 nan 0.000 0.444 449 A N 2.033 124.919 122.820 0.111 0.000 1.908 449 A HA -0.174 4.129 4.320 -0.028 0.000 0.218 449 A C 2.108 179.743 177.584 0.084 0.000 1.181 449 A CA 1.828 53.924 52.037 0.097 0.000 0.627 449 A CB -0.692 18.357 19.000 0.081 0.000 0.818 449 A HN 0.353 nan 8.150 nan 0.000 0.445 450 D N 0.093 120.535 120.400 0.070 0.000 2.117 450 D HA -0.071 4.552 4.640 -0.028 0.000 0.197 450 D C 2.216 178.536 176.300 0.033 0.000 0.987 450 D CA 1.599 55.630 54.000 0.051 0.000 0.829 450 D CB -0.454 40.371 40.800 0.043 0.000 0.961 450 D HN 0.438 nan 8.370 nan 0.000 0.460 451 A N 0.510 123.352 122.820 0.035 0.000 1.898 451 A HA -0.105 4.198 4.320 -0.028 0.000 0.216 451 A C 2.533 180.082 177.584 -0.059 0.000 1.181 451 A CA 1.066 53.098 52.037 -0.009 0.000 0.620 451 A CB -0.679 18.330 19.000 0.016 0.000 0.819 451 A HN 0.137 nan 8.150 nan 0.000 0.442 452 V N 0.165 120.082 119.914 0.005 0.000 2.295 452 V HA -0.252 3.851 4.120 -0.028 0.000 0.246 452 V C 2.760 178.870 176.094 0.027 0.000 1.049 452 V CA 2.278 64.581 62.300 0.005 0.000 1.024 452 V CB -0.840 31.037 31.823 0.091 0.000 0.648 452 V HN 0.542 nan 8.190 nan 0.000 0.447 453 K N -0.647 119.792 120.400 0.065 0.000 2.063 453 K HA -0.183 4.119 4.320 -0.028 0.000 0.208 453 K C 2.551 179.202 176.600 0.084 0.000 1.048 453 K CA 1.569 57.940 56.287 0.140 0.000 0.928 453 K CB -0.967 31.611 32.500 0.129 0.000 0.713 453 K HN 0.575 nan 8.250 nan 0.000 0.442 454 S N 0.111 115.811 115.700 0.001 0.000 2.356 454 S HA -0.134 4.319 4.470 -0.028 0.000 0.223 454 S C 1.973 176.499 174.600 -0.125 0.000 1.032 454 S CA 1.618 59.791 58.200 -0.045 0.000 1.005 454 S CB -0.361 62.803 63.200 -0.059 0.000 0.867 454 S HN 0.252 nan 8.310 nan 0.000 0.449 455 V N 0.614 120.364 119.914 -0.274 0.000 2.427 455 V HA -0.071 4.032 4.120 -0.028 0.000 0.248 455 V C 1.804 177.593 176.094 -0.509 0.000 1.051 455 V CA 1.623 63.618 62.300 -0.508 0.000 1.048 455 V CB -0.718 30.583 31.823 -0.870 0.000 0.666 455 V HN 0.507 nan 8.190 nan 0.000 0.456 456 F N -0.160 119.750 119.950 -0.066 0.000 2.746 456 F HA 0.505 5.017 4.527 -0.025 0.000 0.297 456 F C 1.360 177.210 175.800 0.083 0.000 1.113 456 F CA -0.035 57.986 58.000 0.036 0.000 1.367 456 F CB -0.494 38.598 39.000 0.154 0.000 1.111 456 F HN 0.049 nan 8.300 nan 0.000 0.590 457 A N 0.000 122.933 122.820 0.189 0.000 2.254 457 A HA 0.000 4.303 4.320 -0.028 0.000 0.244 457 A CA 0.000 52.110 52.037 0.122 0.000 0.836 457 A CB 0.000 19.060 19.000 0.100 0.000 0.831 457 A HN 0.000 nan 8.150 nan 0.000 0.486