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 3kfu_1_F DATA FIRST_RESID 1 DATA SEQUENCE MYEAVIGLEV HLHLKTRTKM FCGCRADYFG AEPNTHTCPV CLGLPGALPV DATA SEQUENCE PNRVAVEHGL RLALALGAEV PERLVFHRKN YFYPDLPKNY QISQYDLPLG DATA SEQUENCE RGGSLPLGER RVRIKRLHLE EDAGKSLHLE GRTLLDLNRA GSPLIELVTE DATA SEQUENCE PDLKTPEEAR LFLQRIQALV QTLGISDASP EEGKLRADVN VSVRRVGEPL DATA SEQUENCE GTKVEIKNLN SFKSVQRALE YEIRRQTEIL RRGEKVKQAT MGFEEGSGKT DATA SEQUENCE YPMXXXXXXA DYRYFPEPDL PPVAIPRDWL EEVRRSLPEL PWEKEARYRA DATA SEQUENCE LGIKEKDAEV LAYTPSLARF LDQALPLGLA SPQALANWLL ADVAGLLHER DATA SEQUENCE GLRLEETRLS PEGLARLVGL FERGEVTSRV AKSLLPEVLE GQDPEAXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE ?????????? ?????????? ?????????X ?????????? ???X?????? DATA SEQUENCE ????????? VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 54.916 55.300 -0.640 0.000 0.988 1 M CB 0.000 32.276 32.600 -0.541 0.000 1.302 2 Y N 1.893 122.183 120.300 -0.017 0.000 3.326 2 Y HA 0.289 4.839 4.550 0.000 0.000 0.172 2 Y C 0.340 176.229 175.900 -0.018 0.000 0.896 2 Y CA 1.052 59.143 58.100 -0.016 0.000 1.808 2 Y CB 0.305 38.757 38.460 -0.014 0.000 1.427 2 Y HN 0.769 nan 8.280 nan 0.000 0.334 3 E N 1.555 121.864 120.200 0.183 0.000 2.222 3 E HA 0.713 5.063 4.350 0.000 0.000 0.272 3 E C -1.010 175.615 176.600 0.041 0.000 0.982 3 E CA -0.923 55.529 56.400 0.086 0.000 0.842 3 E CB 2.305 32.037 29.700 0.054 0.000 1.144 3 E HN 0.212 nan 8.360 nan 0.000 0.397 4 A N 2.302 125.133 122.820 0.017 0.000 2.325 4 A HA 0.542 4.862 4.320 0.000 0.000 0.333 4 A C -0.827 176.749 177.584 -0.013 0.000 1.155 4 A CA -0.841 51.196 52.037 -0.000 0.000 0.814 4 A CB 1.479 20.475 19.000 -0.007 0.000 1.206 4 A HN 0.421 nan 8.150 nan 0.000 0.482 5 V N 3.424 123.327 119.914 -0.018 0.000 2.378 5 V HA 0.402 4.522 4.120 0.000 0.000 0.288 5 V C -0.482 175.587 176.094 -0.042 0.000 1.016 5 V CA -0.047 62.234 62.300 -0.031 0.000 0.840 5 V CB 0.909 32.716 31.823 -0.026 0.000 0.994 5 V HN 0.714 nan 8.190 nan 0.000 0.431 6 I N 3.854 124.386 120.570 -0.064 0.000 2.433 6 I HA 0.775 4.945 4.170 0.000 0.000 0.292 6 I C 0.510 176.556 176.117 -0.118 0.000 1.001 6 I CA -0.389 60.862 61.300 -0.081 0.000 1.119 6 I CB 2.194 40.141 38.000 -0.089 0.000 1.289 6 I HN 0.706 nan 8.210 nan 0.000 0.438 7 G N 6.570 115.305 108.800 -0.109 0.000 2.617 7 G HA2 0.725 4.685 3.960 0.000 0.000 0.306 7 G HA3 0.725 4.685 3.960 0.000 0.000 0.306 7 G C -1.129 173.694 174.900 -0.127 0.000 1.360 7 G CA -0.460 44.560 45.100 -0.134 0.000 0.983 7 G HN 0.383 nan 8.290 nan 0.000 0.496 8 L N 0.462 121.577 121.223 -0.180 0.000 2.332 8 L HA 0.679 5.019 4.340 0.000 0.000 0.269 8 L C 0.021 176.855 176.870 -0.060 0.000 1.016 8 L CA -0.859 53.907 54.840 -0.124 0.000 0.809 8 L CB 2.402 44.351 42.059 -0.183 0.000 1.280 8 L HN 0.576 nan 8.230 nan 0.000 0.447 9 E N 1.293 121.489 120.200 -0.008 0.000 2.621 9 E HA 0.358 4.708 4.350 0.000 0.000 0.263 9 E C -1.797 174.807 176.600 0.007 0.000 1.033 9 E CA -0.345 56.048 56.400 -0.012 0.000 0.778 9 E CB 1.580 31.297 29.700 0.028 0.000 1.426 9 E HN 0.297 nan 8.360 nan 0.000 0.394 10 V N 3.207 123.102 119.914 -0.032 0.000 2.539 10 V HA 0.364 4.484 4.120 0.000 0.000 0.292 10 V C -0.529 175.485 176.094 -0.132 0.000 1.045 10 V CA -0.683 61.634 62.300 0.028 0.000 0.945 10 V CB 1.308 33.182 31.823 0.085 0.000 0.993 10 V HN 0.609 nan 8.190 nan 0.000 0.464 11 H N 3.798 122.908 119.070 0.067 0.000 2.587 11 H HA 0.660 5.216 4.556 0.000 0.000 0.325 11 H C -0.502 174.875 175.328 0.081 0.000 1.012 11 H CA -0.299 55.783 56.048 0.058 0.000 1.213 11 H CB 1.165 30.971 29.762 0.073 0.000 1.431 11 H HN 0.498 nan 8.280 nan 0.000 0.492 12 L N 2.121 123.427 121.223 0.138 0.000 2.358 12 L HA 0.331 4.671 4.340 0.000 0.000 0.268 12 L C 0.200 177.158 176.870 0.146 0.000 1.032 12 L CA -0.768 54.154 54.840 0.136 0.000 0.805 12 L CB 1.160 43.270 42.059 0.084 0.000 1.253 12 L HN 0.635 nan 8.230 nan 0.000 0.452 13 H N 2.975 122.085 119.070 0.067 0.000 2.725 13 H HA 0.253 4.809 4.556 0.000 0.000 0.283 13 H C -0.967 174.371 175.328 0.017 0.000 1.110 13 H CA -0.918 55.161 56.048 0.052 0.000 1.289 13 H CB 0.938 30.735 29.762 0.057 0.000 1.400 13 H HN 0.208 nan 8.280 nan 0.000 0.493 14 L N 5.193 126.390 121.223 -0.043 0.000 2.559 14 L HA -0.088 4.252 4.340 0.000 0.000 0.274 14 L C 0.917 177.755 176.870 -0.054 0.000 1.205 14 L CA 0.526 55.318 54.840 -0.081 0.000 0.907 14 L CB 0.057 42.002 42.059 -0.190 0.000 1.153 14 L HN 0.542 nan 8.230 nan 0.000 0.490 15 K N 1.946 122.316 120.400 -0.050 0.000 2.250 15 K HA 0.392 4.712 4.320 0.000 0.000 0.285 15 K C -0.147 176.384 176.600 -0.114 0.000 1.097 15 K CA -0.472 55.812 56.287 -0.004 0.000 0.913 15 K CB 0.137 32.667 32.500 0.050 0.000 1.179 15 K HN 0.662 nan 8.250 nan 0.000 0.462 16 T N -0.451 114.054 114.554 -0.082 0.000 2.940 16 T HA 0.336 4.686 4.350 0.000 0.000 0.288 16 T C 0.755 175.456 174.700 0.002 0.000 1.045 16 T CA -1.178 60.873 62.100 -0.082 0.000 1.018 16 T CB 1.838 70.635 68.868 -0.118 0.000 1.151 16 T HN 0.564 nan 8.240 nan 0.000 0.529 17 R N -0.590 119.916 120.500 0.011 0.000 2.299 17 R HA 0.206 4.546 4.340 0.000 0.000 0.197 17 R C 0.215 176.524 176.300 0.015 0.000 0.971 17 R CA 0.350 56.464 56.100 0.024 0.000 1.030 17 R CB 0.089 30.405 30.300 0.025 0.000 0.932 17 R HN 0.727 nan 8.270 nan 0.000 0.477 18 T N -0.445 114.111 114.554 0.004 0.000 2.802 18 T HA 0.249 4.599 4.350 0.000 0.000 0.311 18 T C -1.059 173.629 174.700 -0.020 0.000 1.405 18 T CA -0.724 61.372 62.100 -0.006 0.000 1.016 18 T CB 1.804 70.665 68.868 -0.012 0.000 1.352 18 T HN -0.106 nan 8.240 nan 0.000 0.498 19 K N 0.997 121.385 120.400 -0.020 0.000 2.143 19 K HA 0.175 4.495 4.320 0.000 0.000 0.239 19 K C 1.215 177.736 176.600 -0.132 0.000 1.048 19 K CA -0.397 55.864 56.287 -0.044 0.000 0.867 19 K CB 0.127 32.619 32.500 -0.012 0.000 1.088 19 K HN 0.465 nan 8.250 nan 0.000 0.510 20 M N 0.139 119.598 119.600 -0.235 0.000 2.175 20 M HA -0.030 4.450 4.480 0.000 0.000 0.264 20 M C 0.320 176.144 176.300 -0.794 0.000 1.063 20 M CA 1.882 56.847 55.300 -0.559 0.000 1.119 20 M CB 0.259 32.411 32.600 -0.747 0.000 1.377 20 M HN 0.531 nan 8.290 nan 0.000 0.415 21 F N -0.939 118.974 119.950 -0.062 0.000 2.817 21 F HA 0.310 4.837 4.527 0.000 0.000 0.319 21 F C 0.304 176.078 175.800 -0.043 0.000 1.136 21 F CA -0.851 57.107 58.000 -0.069 0.000 1.177 21 F CB -0.090 38.848 39.000 -0.103 0.000 1.088 21 F HN 0.286 nan 8.300 nan 0.000 0.520 22 C N -2.786 116.558 119.300 0.073 0.000 3.336 22 C HA 0.829 5.289 4.460 0.000 0.000 0.339 22 C C 1.374 176.371 174.990 0.011 0.000 1.468 22 C CA -0.185 58.861 59.018 0.046 0.000 1.287 22 C CB 1.262 29.029 27.740 0.045 0.000 1.682 22 C HN 0.296 nan 8.230 nan 0.000 0.451 23 G N -0.679 108.124 108.800 0.004 0.000 3.042 23 G HA2 0.249 4.209 3.960 0.000 0.000 0.212 23 G HA3 0.249 4.209 3.960 0.000 0.000 0.212 23 G C 0.453 175.337 174.900 -0.028 0.000 1.166 23 G CA 0.278 45.373 45.100 -0.009 0.000 0.767 23 G HN 1.015 nan 8.290 nan 0.000 0.546 24 C N 0.960 120.242 119.300 -0.031 0.000 2.634 24 C HA 0.124 4.584 4.460 0.000 0.000 0.417 24 C C 2.096 177.038 174.990 -0.079 0.000 1.334 24 C CA -0.381 58.597 59.018 -0.067 0.000 1.829 24 C CB 0.418 28.136 27.740 -0.037 0.000 2.665 24 C HN 0.547 nan 8.230 nan 0.000 0.614 25 R N 2.549 122.941 120.500 -0.180 0.000 2.105 25 R HA -0.054 4.286 4.340 0.000 0.000 0.239 25 R C 1.793 178.102 176.300 0.015 0.000 1.135 25 R CA 1.484 57.511 56.100 -0.122 0.000 0.967 25 R CB -0.314 29.854 30.300 -0.221 0.000 0.861 25 R HN 0.989 nan 8.270 nan 0.000 0.442 26 A N 0.681 123.564 122.820 0.107 0.000 3.907 26 A HA -0.204 4.116 4.320 0.000 0.000 0.257 26 A C 0.322 178.165 177.584 0.432 0.000 0.945 26 A CA 1.181 53.382 52.037 0.272 0.000 1.394 26 A CB -1.720 17.381 19.000 0.168 0.000 1.011 26 A HN 0.435 nan 8.150 nan 0.000 0.829 27 D N 0.267 120.867 120.400 0.334 0.000 2.468 27 D HA 0.514 5.154 4.640 0.000 0.000 0.218 27 D C -0.412 176.116 176.300 0.381 0.000 1.155 27 D CA 0.092 54.256 54.000 0.273 0.000 0.924 27 D CB -0.455 40.447 40.800 0.170 0.000 1.029 27 D HN 0.614 nan 8.370 nan 0.000 0.515 28 Y N 2.242 122.653 120.300 0.185 0.000 2.326 28 Y HA 0.588 5.138 4.550 0.000 0.000 0.331 28 Y C -1.601 174.360 175.900 0.102 0.000 0.962 28 Y CA -1.746 56.390 58.100 0.061 0.000 1.167 28 Y CB 0.605 39.034 38.460 -0.052 0.000 1.148 28 Y HN 0.105 nan 8.280 nan 0.000 0.463 29 F N 3.007 122.888 119.950 -0.114 0.000 2.612 29 F HA 0.695 5.222 4.527 0.000 0.000 0.332 29 F C 0.546 176.311 175.800 -0.058 0.000 1.167 29 F CA -0.509 57.405 58.000 -0.143 0.000 0.970 29 F CB 1.849 40.756 39.000 -0.154 0.000 1.234 29 F HN 0.912 nan 8.300 nan 0.000 0.453 30 G N 2.478 111.101 108.800 -0.294 0.000 2.196 30 G HA2 -0.176 3.784 3.960 0.000 0.000 0.268 30 G HA3 -0.176 3.784 3.960 0.000 0.000 0.268 30 G C 0.523 175.227 174.900 -0.326 0.000 0.975 30 G CA 0.226 45.111 45.100 -0.360 0.000 0.648 30 G HN 1.645 nan 8.290 nan 0.000 0.538 31 A N 0.277 122.921 122.820 -0.294 0.000 2.540 31 A HA 0.451 4.771 4.320 0.000 0.000 0.239 31 A C 0.713 178.188 177.584 -0.182 0.000 1.061 31 A CA 0.367 52.257 52.037 -0.245 0.000 0.758 31 A CB 0.233 19.051 19.000 -0.304 0.000 0.991 31 A HN 0.532 nan 8.150 nan 0.000 0.502 32 E N 2.414 122.521 120.200 -0.155 0.000 2.465 32 E HA 0.076 4.426 4.350 0.000 0.000 0.260 32 E C -2.200 174.336 176.600 -0.106 0.000 0.980 32 E CA -1.181 55.154 56.400 -0.108 0.000 0.927 32 E CB -0.076 29.578 29.700 -0.077 0.000 0.934 32 E HN 0.389 nan 8.360 nan 0.000 0.459 33 P HA -0.129 nan 4.420 nan 0.000 0.261 33 P C -0.576 176.684 177.300 -0.066 0.000 1.173 33 P CA 0.501 63.558 63.100 -0.072 0.000 0.760 33 P CB 0.254 31.922 31.700 -0.052 0.000 0.783 34 N N 0.073 118.729 118.700 -0.073 0.000 2.754 34 N HA -0.161 4.579 4.740 0.000 0.000 0.248 34 N C 0.575 176.074 175.510 -0.019 0.000 1.093 34 N CA 1.416 54.438 53.050 -0.046 0.000 0.699 34 N CB -2.106 36.360 38.487 -0.035 0.000 1.016 34 N HN 0.444 nan 8.380 nan 0.000 0.552 35 T N -1.836 112.704 114.554 -0.023 0.000 3.023 35 T HA 0.068 4.418 4.350 0.000 0.000 0.253 35 T C -0.057 174.806 174.700 0.271 0.000 1.038 35 T CA 0.381 62.515 62.100 0.057 0.000 0.962 35 T CB 0.059 68.929 68.868 0.004 0.000 1.018 35 T HN 0.293 nan 8.240 nan 0.000 0.521 36 H N 1.779 120.828 119.070 -0.034 0.000 2.351 36 H HA 0.442 4.998 4.556 0.000 0.000 0.232 36 H C -0.015 175.285 175.328 -0.047 0.000 1.452 36 H CA -0.537 55.493 56.048 -0.030 0.000 1.236 36 H CB -0.100 29.644 29.762 -0.029 0.000 1.579 36 H HN 0.323 nan 8.280 nan 0.000 0.535 37 T N -1.545 113.049 114.554 0.067 0.000 2.903 37 T HA 0.683 5.033 4.350 0.000 0.000 0.299 37 T C 0.059 174.764 174.700 0.007 0.000 1.093 37 T CA -0.794 61.318 62.100 0.019 0.000 1.002 37 T CB 1.593 70.461 68.868 0.001 0.000 1.127 37 T HN 0.425 nan 8.240 nan 0.000 0.488 38 C N -0.033 119.266 119.300 -0.001 0.000 3.285 38 C HA 0.769 5.229 4.460 0.000 0.000 0.320 38 C C -2.013 172.973 174.990 -0.008 0.000 1.411 38 C CA -1.871 57.145 59.018 -0.003 0.000 1.429 38 C CB 0.843 28.582 27.740 -0.002 0.000 1.812 38 C HN 0.594 nan 8.230 nan 0.000 0.454 39 P HA -0.115 nan 4.420 nan 0.000 0.218 39 P C 1.540 178.830 177.300 -0.018 0.000 1.146 39 P CA 1.453 64.545 63.100 -0.012 0.000 0.820 39 P CB 0.040 31.735 31.700 -0.008 0.000 0.778 40 V N -0.733 119.175 119.914 -0.010 0.000 2.302 40 V HA -0.213 3.907 4.120 0.000 0.000 0.243 40 V C 2.523 178.606 176.094 -0.017 0.000 1.036 40 V CA 2.101 64.395 62.300 -0.010 0.000 1.020 40 V CB -1.507 30.325 31.823 0.015 0.000 0.657 40 V HN 0.204 nan 8.190 nan 0.000 0.453 41 C N 0.383 119.680 119.300 -0.006 0.000 2.425 41 C HA -0.047 4.413 4.460 0.000 0.000 0.277 41 C C 2.508 177.476 174.990 -0.037 0.000 1.280 41 C CA 0.170 59.181 59.018 -0.012 0.000 1.744 41 C CB -1.432 26.304 27.740 -0.006 0.000 1.989 41 C HN 0.485 nan 8.230 nan 0.000 0.491 42 L N 1.568 122.769 121.223 -0.037 0.000 2.549 42 L HA 0.095 4.435 4.340 0.000 0.000 0.229 42 L C 2.068 178.899 176.870 -0.064 0.000 1.158 42 L CA 1.047 55.860 54.840 -0.045 0.000 0.842 42 L CB -1.210 40.829 42.059 -0.033 0.000 0.952 42 L HN 0.613 nan 8.230 nan 0.000 0.452 43 G N 1.317 110.071 108.800 -0.078 0.000 2.258 43 G HA2 -0.291 3.669 3.960 0.000 0.000 0.274 43 G HA3 -0.291 3.669 3.960 0.000 0.000 0.274 43 G C 0.239 175.087 174.900 -0.086 0.000 1.021 43 G CA 0.559 45.591 45.100 -0.113 0.000 0.798 43 G HN 0.360 nan 8.290 nan 0.000 0.507 44 L N -2.031 119.160 121.223 -0.054 0.000 2.453 44 L HA 0.760 5.100 4.340 0.000 0.000 0.261 44 L C -1.771 175.082 176.870 -0.028 0.000 1.179 44 L CA -2.493 52.325 54.840 -0.037 0.000 0.813 44 L CB -0.742 41.301 42.059 -0.026 0.000 1.110 44 L HN -0.104 nan 8.230 nan 0.000 0.466 45 P HA 0.218 nan 4.420 nan 0.000 0.262 45 P C 0.869 178.167 177.300 -0.004 0.000 1.182 45 P CA 1.197 64.293 63.100 -0.007 0.000 0.761 45 P CB 0.663 32.363 31.700 -0.001 0.000 0.795 46 G N 1.471 110.271 108.800 0.001 0.000 2.194 46 G HA2 -0.116 3.844 3.960 0.000 0.000 0.236 46 G HA3 -0.116 3.844 3.960 0.000 0.000 0.236 46 G C 0.387 175.286 174.900 -0.001 0.000 0.987 46 G CA -0.033 45.069 45.100 0.002 0.000 0.635 46 G HN 0.864 nan 8.290 nan 0.000 0.520 47 A N -0.107 122.709 122.820 -0.008 0.000 2.302 47 A HA 0.877 5.197 4.320 0.000 0.000 0.285 47 A C 0.052 177.627 177.584 -0.015 0.000 1.105 47 A CA 0.028 52.058 52.037 -0.011 0.000 0.816 47 A CB 0.698 19.688 19.000 -0.017 0.000 1.067 47 A HN 0.951 nan 8.150 nan 0.000 0.489 48 L N 1.592 122.806 121.223 -0.015 0.000 2.393 48 L HA 0.558 4.898 4.340 0.000 0.000 0.260 48 L C -2.314 174.539 176.870 -0.028 0.000 1.002 48 L CA -1.864 52.960 54.840 -0.026 0.000 0.818 48 L CB 2.621 44.671 42.059 -0.015 0.000 1.369 48 L HN 0.561 nan 8.230 nan 0.000 0.412 49 P HA 0.460 nan 4.420 nan 0.000 0.287 49 P C -1.412 175.914 177.300 0.044 0.000 1.270 49 P CA -0.543 62.524 63.100 -0.055 0.000 0.844 49 P CB 2.267 33.720 31.700 -0.413 0.000 1.068 50 V N 2.460 122.481 119.914 0.178 0.000 2.610 50 V HA 0.262 4.382 4.120 0.000 0.000 0.298 50 V C -2.525 173.704 176.094 0.226 0.000 1.067 50 V CA -1.764 60.639 62.300 0.172 0.000 0.894 50 V CB 1.820 33.701 31.823 0.096 0.000 1.015 50 V HN 0.495 nan 8.190 nan 0.000 0.432 51 P HA 0.074 nan 4.420 nan 0.000 0.265 51 P C -0.387 176.936 177.300 0.039 0.000 1.193 51 P CA -0.015 63.157 63.100 0.119 0.000 0.765 51 P CB 0.398 32.261 31.700 0.272 0.000 0.823 52 N N 2.967 121.620 118.700 -0.078 0.000 2.420 52 N HA 0.009 4.749 4.740 0.000 0.000 0.262 52 N C 1.258 176.802 175.510 0.058 0.000 1.144 52 N CA 0.025 53.058 53.050 -0.028 0.000 0.952 52 N CB 0.247 38.673 38.487 -0.100 0.000 1.081 52 N HN 0.331 nan 8.380 nan 0.000 0.480 53 R N 3.439 124.001 120.500 0.103 0.000 2.094 53 R HA -0.176 4.164 4.340 0.000 0.000 0.239 53 R C 1.713 178.146 176.300 0.222 0.000 1.137 53 R CA 2.446 58.657 56.100 0.186 0.000 0.943 53 R CB -0.522 29.872 30.300 0.156 0.000 0.850 53 R HN 0.504 nan 8.270 nan 0.000 0.433 54 V N -1.027 118.992 119.914 0.175 0.000 2.515 54 V HA -0.033 4.087 4.120 0.000 0.000 0.250 54 V C 2.309 178.553 176.094 0.250 0.000 1.058 54 V CA 1.608 64.054 62.300 0.243 0.000 1.064 54 V CB -1.027 30.930 31.823 0.224 0.000 0.675 54 V HN 0.455 nan 8.190 nan 0.000 0.461 55 A N 0.768 123.631 122.820 0.071 0.000 1.873 55 A HA -0.156 4.164 4.320 0.000 0.000 0.218 55 A C 2.429 180.062 177.584 0.081 0.000 1.193 55 A CA 2.795 54.828 52.037 -0.006 0.000 0.629 55 A CB -1.175 17.782 19.000 -0.072 0.000 0.826 55 A HN 0.547 nan 8.150 nan 0.000 0.447 56 V N 0.161 120.139 119.914 0.107 0.000 2.287 56 V HA -0.317 3.803 4.120 0.000 0.000 0.248 56 V C 2.427 178.508 176.094 -0.022 0.000 1.053 56 V CA 2.429 64.772 62.300 0.071 0.000 1.027 56 V CB -1.042 30.862 31.823 0.135 0.000 0.646 56 V HN 0.664 nan 8.190 nan 0.000 0.447 57 E N -0.833 119.392 120.200 0.042 0.000 2.058 57 E HA -0.245 4.105 4.350 0.000 0.000 0.194 57 E C 2.197 178.763 176.600 -0.057 0.000 0.997 57 E CA 1.625 57.986 56.400 -0.066 0.000 0.801 57 E CB -0.311 29.452 29.700 0.105 0.000 0.746 57 E HN 0.718 nan 8.360 nan 0.000 0.450 58 H N -0.290 118.753 119.070 -0.045 0.000 2.352 58 H HA -0.103 4.453 4.556 0.000 0.000 0.299 58 H C 2.372 177.667 175.328 -0.055 0.000 1.097 58 H CA 1.184 57.210 56.048 -0.037 0.000 1.311 58 H CB -0.335 29.420 29.762 -0.012 0.000 1.377 58 H HN 0.284 nan 8.280 nan 0.000 0.504 59 G N 1.298 110.142 108.800 0.072 0.000 2.491 59 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 59 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 59 G C 1.894 176.761 174.900 -0.055 0.000 1.180 59 G CA 0.891 45.994 45.100 0.005 0.000 0.774 59 G HN 0.226 nan 8.290 nan 0.000 0.562 60 L N -0.268 120.879 121.223 -0.127 0.000 2.012 60 L HA -0.099 4.241 4.340 0.000 0.000 0.210 60 L C 2.919 179.707 176.870 -0.137 0.000 1.073 60 L CA 1.537 56.267 54.840 -0.184 0.000 0.748 60 L CB -0.462 41.386 42.059 -0.352 0.000 0.891 60 L HN 0.173 nan 8.230 nan 0.000 0.431 61 R N 0.311 120.731 120.500 -0.132 0.000 2.113 61 R HA -0.242 4.098 4.340 0.000 0.000 0.244 61 R C 2.185 178.448 176.300 -0.062 0.000 1.142 61 R CA 1.809 57.843 56.100 -0.109 0.000 0.953 61 R CB -0.500 29.718 30.300 -0.137 0.000 0.860 61 R HN 0.209 nan 8.270 nan 0.000 0.438 62 L N -0.181 121.020 121.223 -0.036 0.000 2.044 62 L HA 0.116 4.456 4.340 0.000 0.000 0.205 62 L C 2.164 179.032 176.870 -0.003 0.000 1.075 62 L CA 2.097 56.933 54.840 -0.007 0.000 0.747 62 L CB -0.892 41.172 42.059 0.008 0.000 0.903 62 L HN 0.256 nan 8.230 nan 0.000 0.435 63 A N -0.580 122.226 122.820 -0.023 0.000 1.917 63 A HA -0.212 4.108 4.320 0.000 0.000 0.219 63 A C 2.159 179.735 177.584 -0.014 0.000 1.182 63 A CA 2.175 54.199 52.037 -0.022 0.000 0.633 63 A CB -0.877 18.096 19.000 -0.045 0.000 0.819 63 A HN 0.439 nan 8.150 nan 0.000 0.448 64 L N -0.615 120.592 121.223 -0.028 0.000 2.005 64 L HA -0.056 4.284 4.340 0.000 0.000 0.207 64 L C 3.026 179.910 176.870 0.024 0.000 1.072 64 L CA 1.934 56.764 54.840 -0.016 0.000 0.744 64 L CB -0.983 41.051 42.059 -0.042 0.000 0.895 64 L HN 0.374 nan 8.230 nan 0.000 0.433 65 A N -0.787 122.051 122.820 0.030 0.000 1.940 65 A HA -0.187 4.133 4.320 0.000 0.000 0.219 65 A C 2.279 179.981 177.584 0.196 0.000 1.176 65 A CA 1.715 53.804 52.037 0.087 0.000 0.631 65 A CB -0.832 18.195 19.000 0.045 0.000 0.814 65 A HN 0.412 nan 8.150 nan 0.000 0.446 66 L N -1.796 119.502 121.223 0.126 0.000 2.217 66 L HA 0.083 4.423 4.340 0.000 0.000 0.211 66 L C 1.804 178.714 176.870 0.067 0.000 1.107 66 L CA 0.765 55.670 54.840 0.108 0.000 0.783 66 L CB -0.382 41.714 42.059 0.061 0.000 0.919 66 L HN 0.628 nan 8.230 nan 0.000 0.442 67 G N -0.345 108.488 108.800 0.055 0.000 2.131 67 G HA2 -0.188 3.772 3.960 0.000 0.000 0.223 67 G HA3 -0.188 3.772 3.960 0.000 0.000 0.223 67 G C 0.277 175.182 174.900 0.008 0.000 0.990 67 G CA -0.069 45.049 45.100 0.031 0.000 0.671 67 G HN 0.504 nan 8.290 nan 0.000 0.521 68 A N -0.532 122.290 122.820 0.004 0.000 2.313 68 A HA 0.738 5.058 4.320 0.000 0.000 0.261 68 A C 0.343 177.918 177.584 -0.015 0.000 1.090 68 A CA 0.260 52.292 52.037 -0.007 0.000 0.807 68 A CB 0.571 19.566 19.000 -0.008 0.000 1.055 68 A HN 0.565 nan 8.150 nan 0.000 0.492 69 E N 0.045 120.233 120.200 -0.019 0.000 2.146 69 E HA 0.474 4.824 4.350 0.000 0.000 0.282 69 E C -1.123 175.459 176.600 -0.030 0.000 0.989 69 E CA -0.232 56.154 56.400 -0.023 0.000 0.799 69 E CB 1.120 30.807 29.700 -0.021 0.000 1.088 69 E HN 0.358 nan 8.360 nan 0.000 0.397 70 V N 6.874 126.767 119.914 -0.035 0.000 2.465 70 V HA 0.313 4.433 4.120 0.000 0.000 0.279 70 V C -1.820 174.252 176.094 -0.036 0.000 1.045 70 V CA -1.571 60.701 62.300 -0.046 0.000 0.938 70 V CB 0.934 32.716 31.823 -0.067 0.000 0.986 70 V HN 0.764 nan 8.190 nan 0.000 0.467 71 P HA 0.194 nan 4.420 nan 0.000 0.274 71 P C 0.706 177.996 177.300 -0.016 0.000 1.260 71 P CA -0.397 62.686 63.100 -0.028 0.000 0.793 71 P CB 0.720 32.398 31.700 -0.037 0.000 1.048 72 E N -0.137 120.059 120.200 -0.005 0.000 2.230 72 E HA -0.005 4.345 4.350 0.000 0.000 0.192 72 E C 0.338 176.949 176.600 0.018 0.000 0.987 72 E CA 0.938 57.345 56.400 0.012 0.000 0.841 72 E CB 0.117 29.825 29.700 0.013 0.000 0.783 72 E HN 0.426 nan 8.360 nan 0.000 0.481 73 R N 0.293 120.793 120.500 0.000 0.000 2.778 73 R HA 0.494 4.834 4.340 0.000 0.000 0.277 73 R C -0.348 175.929 176.300 -0.038 0.000 0.977 73 R CA -0.656 55.442 56.100 -0.003 0.000 0.950 73 R CB 1.906 32.200 30.300 -0.009 0.000 1.165 73 R HN -0.042 nan 8.270 nan 0.000 0.474 74 L N 3.080 124.277 121.223 -0.044 0.000 2.272 74 L HA 0.430 4.770 4.340 0.000 0.000 0.284 74 L C -1.349 175.386 176.870 -0.225 0.000 1.045 74 L CA -0.662 54.093 54.840 -0.142 0.000 0.842 74 L CB 1.087 43.108 42.059 -0.063 0.000 1.224 74 L HN 0.364 nan 8.230 nan 0.000 0.430 75 V N 5.207 124.935 119.914 -0.310 0.000 2.540 75 V HA 0.450 4.570 4.120 0.000 0.000 0.302 75 V C -0.479 175.379 176.094 -0.394 0.000 1.035 75 V CA -0.447 61.690 62.300 -0.271 0.000 0.873 75 V CB 1.905 33.640 31.823 -0.147 0.000 0.992 75 V HN 0.446 nan 8.190 nan 0.000 0.428 76 F N 2.837 122.735 119.950 -0.086 0.000 2.443 76 F HA 0.640 5.167 4.527 0.000 0.000 0.335 76 F C 0.378 176.026 175.800 -0.253 0.000 1.104 76 F CA -0.402 57.568 58.000 -0.049 0.000 1.013 76 F CB 1.466 40.475 39.000 0.016 0.000 1.136 76 F HN 0.522 nan 8.300 nan 0.000 0.470 77 H N 0.523 119.695 119.070 0.171 0.000 2.616 77 H HA 0.543 5.099 4.556 0.000 0.000 0.353 77 H C -0.576 174.739 175.328 -0.021 0.000 1.170 77 H CA -1.001 55.065 56.048 0.031 0.000 1.212 77 H CB 1.226 31.060 29.762 0.119 0.000 1.653 77 H HN 0.404 nan 8.280 nan 0.000 0.537 78 R N 1.280 121.687 120.500 -0.155 0.000 2.308 78 R HA 0.229 4.569 4.340 0.000 0.000 0.305 78 R C -0.385 175.898 176.300 -0.029 0.000 1.053 78 R CA -0.534 55.427 56.100 -0.231 0.000 0.957 78 R CB 0.949 30.820 30.300 -0.716 0.000 1.022 78 R HN 0.449 nan 8.270 nan 0.000 0.461 79 K N 3.427 123.836 120.400 0.015 0.000 2.389 79 K HA 0.186 4.506 4.320 0.000 0.000 0.261 79 K C -0.900 175.729 176.600 0.048 0.000 1.014 79 K CA -0.513 55.696 56.287 -0.130 0.000 0.920 79 K CB 0.667 33.141 32.500 -0.044 0.000 1.149 79 K HN 0.529 nan 8.250 nan 0.000 0.444 80 N N 4.720 123.473 118.700 0.088 0.000 2.434 80 N HA 0.223 4.963 4.740 0.000 0.000 0.272 80 N C -1.256 174.425 175.510 0.286 0.000 1.040 80 N CA -0.177 52.943 53.050 0.117 0.000 0.956 80 N CB 1.019 39.554 38.487 0.080 0.000 1.108 80 N HN 0.531 nan 8.380 nan 0.000 0.481 81 Y N -0.719 119.603 120.300 0.036 0.000 2.521 81 Y HA 0.464 5.014 4.550 0.000 0.000 0.326 81 Y C -1.739 174.162 175.900 0.002 0.000 1.176 81 Y CA -1.403 56.751 58.100 0.090 0.000 1.079 81 Y CB 0.110 38.719 38.460 0.248 0.000 1.341 81 Y HN 0.138 nan 8.280 nan 0.000 0.456 82 F N 3.195 123.307 119.950 0.271 0.000 2.399 82 F HA 0.649 5.176 4.527 0.000 0.000 0.342 82 F C -0.390 175.642 175.800 0.387 0.000 1.106 82 F CA -0.089 58.035 58.000 0.206 0.000 1.196 82 F CB 0.915 40.003 39.000 0.146 0.000 1.163 82 F HN 0.626 nan 8.300 nan 0.000 0.547 83 Y N 2.499 122.946 120.300 0.245 0.000 2.643 83 Y HA 0.177 4.727 4.550 -0.000 0.000 0.347 83 Y C -2.211 173.760 175.900 0.118 0.000 1.208 83 Y CA -1.745 56.478 58.100 0.204 0.000 1.245 83 Y CB 1.309 39.927 38.460 0.264 0.000 1.369 83 Y HN 0.238 nan 8.280 nan 0.000 0.487 84 P HA -0.123 nan 4.420 nan 0.000 0.215 84 P C 0.642 177.962 177.300 0.034 0.000 1.153 84 P CA 2.155 65.213 63.100 -0.070 0.000 0.853 84 P CB 0.242 31.838 31.700 -0.173 0.000 0.788 85 D N -1.510 118.980 120.400 0.150 0.000 2.319 85 D HA -0.017 4.623 4.640 0.000 0.000 0.230 85 D C 0.273 176.638 176.300 0.109 0.000 1.094 85 D CA 0.133 54.215 54.000 0.137 0.000 0.856 85 D CB -0.642 40.271 40.800 0.187 0.000 0.915 85 D HN 0.183 nan 8.370 nan 0.000 0.517 86 L N 1.125 122.404 121.223 0.093 0.000 2.301 86 L HA 0.272 4.612 4.340 0.000 0.000 0.278 86 L C -1.702 175.108 176.870 -0.100 0.000 1.022 86 L CA -1.998 52.822 54.840 -0.032 0.000 0.854 86 L CB 2.251 44.241 42.059 -0.115 0.000 1.226 86 L HN -0.270 nan 8.230 nan 0.000 0.429 87 P HA -0.126 nan 4.420 nan 0.000 0.218 87 P C 0.701 177.880 177.300 -0.202 0.000 1.148 87 P CA 1.353 64.378 63.100 -0.126 0.000 0.822 87 P CB 0.299 31.932 31.700 -0.112 0.000 0.784 88 K N -2.399 117.793 120.400 -0.346 0.000 2.354 88 K HA 0.119 4.439 4.320 0.000 0.000 0.194 88 K C 0.089 176.365 176.600 -0.540 0.000 1.038 88 K CA 0.013 55.975 56.287 -0.542 0.000 1.052 88 K CB -0.011 31.873 32.500 -1.027 0.000 0.861 88 K HN -0.126 nan 8.250 nan 0.000 0.535 89 N N 0.021 118.458 118.700 -0.438 0.000 2.741 89 N HA -0.204 4.536 4.740 0.000 0.000 0.251 89 N C -1.313 173.926 175.510 -0.452 0.000 1.112 89 N CA 1.541 54.314 53.050 -0.462 0.000 0.750 89 N CB -1.593 36.580 38.487 -0.523 0.000 1.119 89 N HN 0.424 nan 8.380 nan 0.000 0.561 90 Y N -2.467 117.610 120.300 -0.372 0.000 2.638 90 Y HA 0.680 5.230 4.550 0.000 0.000 0.335 90 Y C -0.605 175.127 175.900 -0.281 0.000 1.155 90 Y CA -1.222 56.672 58.100 -0.343 0.000 1.046 90 Y CB 1.023 39.362 38.460 -0.201 0.000 1.303 90 Y HN -0.001 nan 8.280 nan 0.000 0.460 91 Q N 2.377 122.218 119.800 0.070 0.000 2.325 91 Q HA 0.540 4.880 4.340 0.000 0.000 0.270 91 Q C -1.441 174.667 176.000 0.179 0.000 1.020 91 Q CA -0.796 55.061 55.803 0.089 0.000 0.785 91 Q CB 1.528 30.334 28.738 0.114 0.000 1.259 91 Q HN 0.870 nan 8.270 nan 0.000 0.452 92 I N 2.918 123.572 120.570 0.139 0.000 2.578 92 I HA 0.050 4.220 4.170 0.000 0.000 0.286 92 I C 0.403 176.675 176.117 0.259 0.000 1.126 92 I CA 0.524 61.871 61.300 0.079 0.000 1.380 92 I CB 0.667 38.499 38.000 -0.280 0.000 1.408 92 I HN 0.521 nan 8.210 nan 0.000 0.532 93 S N 5.232 121.136 115.700 0.340 0.000 2.998 93 S HA 0.534 5.004 4.470 0.000 0.000 0.323 93 S C -1.167 173.698 174.600 0.441 0.000 1.141 93 S CA -0.630 57.823 58.200 0.421 0.000 0.873 93 S CB 1.679 65.088 63.200 0.349 0.000 1.315 93 S HN 0.626 nan 8.310 nan 0.000 0.637 94 Q N 0.321 120.231 119.800 0.183 0.000 2.337 94 Q HA 0.402 4.742 4.340 0.000 0.000 0.270 94 Q C -1.149 174.734 176.000 -0.195 0.000 1.043 94 Q CA -0.491 55.351 55.803 0.064 0.000 0.794 94 Q CB 2.276 31.006 28.738 -0.014 0.000 1.281 94 Q HN 0.791 nan 8.270 nan 0.000 0.446 95 Y N 2.667 122.779 120.300 -0.313 0.000 2.837 95 Y HA 0.030 4.580 4.550 0.000 0.000 0.212 95 Y C 1.245 176.847 175.900 -0.496 0.000 0.997 95 Y CA 0.495 58.164 58.100 -0.717 0.000 1.530 95 Y CB 0.484 38.223 38.460 -1.202 0.000 1.272 95 Y HN 0.649 nan 8.280 nan 0.000 0.480 96 D N 1.030 121.071 120.400 -0.597 0.000 2.087 96 D HA -0.111 4.529 4.640 0.000 0.000 0.192 96 D C 0.200 176.369 176.300 -0.217 0.000 0.993 96 D CA 1.582 55.343 54.000 -0.398 0.000 0.828 96 D CB -0.173 40.573 40.800 -0.091 0.000 0.968 96 D HN 0.189 nan 8.370 nan 0.000 0.448 97 L N 1.960 123.141 121.223 -0.071 0.000 2.417 97 L HA 0.273 4.613 4.340 0.000 0.000 0.258 97 L C -2.327 174.501 176.870 -0.071 0.000 1.088 97 L CA -1.759 53.045 54.840 -0.060 0.000 0.975 97 L CB 1.402 43.446 42.059 -0.025 0.000 1.341 97 L HN -0.231 nan 8.230 nan 0.000 0.431 98 P HA -0.101 nan 4.420 nan 0.000 0.267 98 P C 0.952 178.243 177.300 -0.015 0.000 1.200 98 P CA -0.097 62.993 63.100 -0.015 0.000 0.772 98 P CB 0.847 32.549 31.700 0.004 0.000 0.855 99 L N 0.875 122.105 121.223 0.011 0.000 2.551 99 L HA 0.005 4.345 4.340 0.000 0.000 0.230 99 L C 0.549 177.400 176.870 -0.031 0.000 1.163 99 L CA 1.602 56.425 54.840 -0.028 0.000 0.826 99 L CB -0.873 41.178 42.059 -0.013 0.000 0.943 99 L HN 0.569 nan 8.230 nan 0.000 0.452 100 G N 0.115 108.907 108.800 -0.014 0.000 2.682 100 G HA2 0.349 4.309 3.960 0.000 0.000 0.300 100 G HA3 0.349 4.309 3.960 0.000 0.000 0.300 100 G C -1.246 173.645 174.900 -0.014 0.000 1.396 100 G CA -0.742 44.346 45.100 -0.021 0.000 1.104 100 G HN 0.024 nan 8.290 nan 0.000 0.587 101 R N 0.774 121.261 120.500 -0.023 0.000 2.664 101 R HA 0.801 5.141 4.340 0.000 0.000 0.286 101 R C 0.773 177.060 176.300 -0.021 0.000 0.967 101 R CA 0.471 56.556 56.100 -0.024 0.000 0.933 101 R CB 1.966 32.245 30.300 -0.036 0.000 1.146 101 R HN 1.677 nan 8.270 nan 0.000 0.468 102 G N 0.699 109.487 108.800 -0.020 0.000 2.542 102 G HA2 0.144 4.104 3.960 0.000 0.000 0.235 102 G HA3 0.144 4.104 3.960 0.000 0.000 0.235 102 G C 0.016 174.909 174.900 -0.011 0.000 1.286 102 G CA -0.345 44.744 45.100 -0.019 0.000 0.904 102 G HN 1.224 nan 8.290 nan 0.000 0.577 103 G N -2.550 106.243 108.800 -0.012 0.000 2.699 103 G HA2 0.509 4.469 3.960 0.000 0.000 0.686 103 G HA3 0.509 4.469 3.960 0.000 0.000 0.686 103 G C -0.291 174.600 174.900 -0.015 0.000 1.301 103 G CA 0.535 45.631 45.100 -0.006 0.000 0.816 103 G HN 2.247 nan 8.290 nan 0.000 0.595 104 S N -0.316 115.366 115.700 -0.030 0.000 2.618 104 S HA 0.852 5.322 4.470 0.000 0.000 0.277 104 S C -1.064 173.479 174.600 -0.096 0.000 1.138 104 S CA -0.850 57.315 58.200 -0.060 0.000 0.844 104 S CB 2.058 65.198 63.200 -0.100 0.000 1.127 104 S HN 1.351 nan 8.310 nan 0.000 0.474 105 L N 2.513 123.675 121.223 -0.102 0.000 2.476 105 L HA 0.530 4.870 4.340 0.000 0.000 0.269 105 L C -3.057 173.671 176.870 -0.236 0.000 0.965 105 L CA -2.091 52.644 54.840 -0.175 0.000 0.845 105 L CB 1.909 43.958 42.059 -0.017 0.000 1.259 105 L HN 0.365 nan 8.230 nan 0.000 0.403 106 P HA 0.230 nan 4.420 nan 0.000 0.271 106 P C -0.434 176.757 177.300 -0.182 0.000 1.233 106 P CA 0.055 62.920 63.100 -0.391 0.000 0.764 106 P CB 0.446 31.748 31.700 -0.664 0.000 0.825 107 L N 3.846 125.019 121.223 -0.084 0.000 2.494 107 L HA 0.296 4.636 4.340 0.000 0.000 0.251 107 L C 1.463 178.315 176.870 -0.031 0.000 1.119 107 L CA -0.076 54.743 54.840 -0.035 0.000 1.026 107 L CB -0.377 41.696 42.059 0.024 0.000 1.370 107 L HN 0.680 nan 8.230 nan 0.000 0.426 108 G N 1.843 110.633 108.800 -0.016 0.000 3.181 108 G HA2 -0.448 3.512 3.960 0.000 0.000 0.322 108 G HA3 -0.448 3.512 3.960 0.000 0.000 0.322 108 G C 0.847 175.749 174.900 0.004 0.000 1.246 108 G CA 0.852 45.960 45.100 0.014 0.000 0.989 108 G HN 0.532 nan 8.290 nan 0.000 0.607 109 E N 1.964 122.162 120.200 -0.003 0.000 2.442 109 E HA 0.216 4.566 4.350 0.000 0.000 0.195 109 E C 1.476 178.064 176.600 -0.021 0.000 1.030 109 E CA 1.231 57.627 56.400 -0.006 0.000 0.869 109 E CB 0.025 29.724 29.700 -0.002 0.000 0.857 109 E HN 0.819 nan 8.360 nan 0.000 0.505 110 R N -2.269 118.212 120.500 -0.032 0.000 3.003 110 R HA 0.696 5.036 4.340 0.000 0.000 0.251 110 R C -0.961 175.299 176.300 -0.066 0.000 1.265 110 R CA -1.117 54.956 56.100 -0.044 0.000 1.026 110 R CB 0.773 31.052 30.300 -0.035 0.000 1.307 110 R HN -0.238 nan 8.270 nan 0.000 0.475 111 R N -0.093 120.366 120.500 -0.068 0.000 2.686 111 R HA 0.500 4.840 4.340 0.000 0.000 0.286 111 R C -1.557 174.711 176.300 -0.054 0.000 0.969 111 R CA -0.699 55.350 56.100 -0.085 0.000 0.898 111 R CB 2.618 32.855 30.300 -0.104 0.000 1.183 111 R HN 0.476 nan 8.270 nan 0.000 0.456 112 V N 4.117 124.014 119.914 -0.029 0.000 2.350 112 V HA 0.487 4.607 4.120 0.000 0.000 0.285 112 V C 0.157 176.241 176.094 -0.015 0.000 1.014 112 V CA -0.962 61.328 62.300 -0.016 0.000 0.831 112 V CB 1.247 33.102 31.823 0.054 0.000 1.000 112 V HN 0.654 nan 8.190 nan 0.000 0.433 113 R N 3.924 124.398 120.500 -0.043 0.000 2.640 113 R HA 0.385 4.725 4.340 0.000 0.000 0.270 113 R C -0.552 175.731 176.300 -0.027 0.000 1.024 113 R CA 0.207 56.285 56.100 -0.037 0.000 1.085 113 R CB 0.546 30.819 30.300 -0.045 0.000 0.963 113 R HN 0.606 nan 8.270 nan 0.000 0.426 114 I N 2.517 123.081 120.570 -0.011 0.000 2.378 114 I HA 0.090 4.260 4.170 0.000 0.000 0.291 114 I C 1.200 177.308 176.117 -0.015 0.000 0.992 114 I CA -0.384 60.916 61.300 0.000 0.000 1.154 114 I CB 1.881 39.898 38.000 0.029 0.000 1.315 114 I HN 0.669 nan 8.210 nan 0.000 0.448 115 K N 6.786 127.173 120.400 -0.022 0.000 1.980 115 K HA 0.019 4.339 4.320 0.000 0.000 0.208 115 K C 0.613 177.202 176.600 -0.018 0.000 1.043 115 K CA 1.246 57.518 56.287 -0.025 0.000 0.938 115 K CB 0.369 32.853 32.500 -0.028 0.000 0.724 115 K HN 0.711 nan 8.250 nan 0.000 0.438 116 R N -1.132 119.364 120.500 -0.007 0.000 2.844 116 R HA 0.533 4.873 4.340 0.000 0.000 0.264 116 R C -1.753 174.551 176.300 0.006 0.000 1.077 116 R CA -1.014 55.091 56.100 0.008 0.000 0.953 116 R CB 0.824 31.141 30.300 0.028 0.000 1.272 116 R HN 0.138 nan 8.270 nan 0.000 0.447 117 L N 1.327 122.563 121.223 0.022 0.000 2.795 117 L HA 0.469 4.809 4.340 0.000 0.000 0.260 117 L C -1.990 174.894 176.870 0.023 0.000 0.935 117 L CA -0.400 54.421 54.840 -0.033 0.000 0.985 117 L CB 1.748 43.793 42.059 -0.024 0.000 1.433 117 L HN 1.085 nan 8.230 nan 0.000 0.447 118 H N 3.132 122.198 119.070 -0.008 0.000 2.960 118 H HA 0.783 5.339 4.556 0.000 0.000 0.338 118 H C -1.873 173.494 175.328 0.065 0.000 1.261 118 H CA -1.040 55.018 56.048 0.016 0.000 1.136 118 H CB 1.356 31.129 29.762 0.018 0.000 1.875 118 H HN 0.430 nan 8.280 nan 0.000 0.550 119 L N 1.116 122.537 121.223 0.330 0.000 2.317 119 L HA 0.476 4.816 4.340 0.000 0.000 0.281 119 L C -0.102 177.047 176.870 0.464 0.000 1.024 119 L CA 0.071 55.102 54.840 0.319 0.000 0.810 119 L CB 1.414 43.681 42.059 0.347 0.000 1.240 119 L HN 0.799 nan 8.230 nan 0.000 0.427 120 E N 1.033 121.421 120.200 0.312 0.000 2.445 120 E HA 0.505 4.855 4.350 0.000 0.000 0.273 120 E C -1.295 175.425 176.600 0.200 0.000 0.961 120 E CA -0.884 55.707 56.400 0.319 0.000 0.807 120 E CB 2.475 32.369 29.700 0.323 0.000 1.362 120 E HN 0.615 nan 8.360 nan 0.000 0.453 121 E N 0.681 121.014 120.200 0.223 0.000 2.207 121 E HA 0.368 4.718 4.350 0.000 0.000 0.270 121 E C -0.885 175.791 176.600 0.127 0.000 0.927 121 E CA -0.819 55.674 56.400 0.154 0.000 0.799 121 E CB 1.761 31.620 29.700 0.266 0.000 1.172 121 E HN 0.220 nan 8.360 nan 0.000 0.404 122 D N 0.643 121.093 120.400 0.084 0.000 2.414 122 D HA 0.460 5.100 4.640 0.000 0.000 0.251 122 D C -0.795 175.556 176.300 0.085 0.000 1.252 122 D CA -0.175 53.883 54.000 0.096 0.000 0.999 122 D CB 1.433 42.305 40.800 0.121 0.000 1.093 122 D HN 0.576 nan 8.370 nan 0.000 0.515 123 A N -0.762 122.111 122.820 0.088 0.000 2.344 123 A HA 0.706 5.026 4.320 0.000 0.000 0.307 123 A C 0.309 177.931 177.584 0.065 0.000 1.151 123 A CA -0.215 51.866 52.037 0.074 0.000 0.842 123 A CB 0.763 19.825 19.000 0.103 0.000 1.350 123 A HN 0.477 nan 8.150 nan 0.000 0.459 124 G N 0.052 108.881 108.800 0.049 0.000 2.491 124 G HA2 0.384 4.344 3.960 0.000 0.000 0.238 124 G HA3 0.384 4.344 3.960 0.000 0.000 0.238 124 G C 0.130 175.056 174.900 0.044 0.000 1.277 124 G CA -0.242 44.872 45.100 0.022 0.000 0.851 124 G HN 0.806 nan 8.290 nan 0.000 0.573 125 K N 0.452 120.863 120.400 0.018 0.000 2.295 125 K HA 0.308 4.628 4.320 0.000 0.000 0.270 125 K C -0.286 176.310 176.600 -0.006 0.000 1.011 125 K CA -0.102 56.205 56.287 0.033 0.000 0.953 125 K CB 0.328 32.854 32.500 0.042 0.000 0.956 125 K HN 0.388 nan 8.250 nan 0.000 0.477 126 S N 3.073 118.755 115.700 -0.031 0.000 2.568 126 S HA 0.539 5.009 4.470 0.000 0.000 0.293 126 S C -1.013 173.449 174.600 -0.229 0.000 1.089 126 S CA -0.821 57.283 58.200 -0.159 0.000 0.945 126 S CB 1.205 64.268 63.200 -0.228 0.000 1.077 126 S HN 0.532 nan 8.310 nan 0.000 0.485 127 L N 3.032 124.080 121.223 -0.292 0.000 2.427 127 L HA 0.396 4.736 4.340 0.000 0.000 0.264 127 L C -1.256 175.473 176.870 -0.234 0.000 0.989 127 L CA -0.616 54.101 54.840 -0.206 0.000 0.865 127 L CB 0.975 42.982 42.059 -0.087 0.000 1.209 127 L HN 0.727 nan 8.230 nan 0.000 0.430 128 H N 3.921 123.008 119.070 0.028 0.000 2.864 128 H HA 0.460 5.016 4.556 0.000 0.000 0.281 128 H C -0.165 175.173 175.328 0.015 0.000 1.093 128 H CA 0.022 56.084 56.048 0.023 0.000 1.453 128 H CB 0.637 30.419 29.762 0.034 0.000 1.462 128 H HN 0.388 nan 8.280 nan 0.000 0.480 129 L N 1.284 122.563 121.223 0.094 0.000 2.343 129 L HA 0.428 4.769 4.340 0.000 0.000 0.264 129 L C 0.157 177.057 176.870 0.050 0.000 1.050 129 L CA -1.381 53.493 54.840 0.056 0.000 0.956 129 L CB 0.892 42.966 42.059 0.025 0.000 1.576 129 L HN 0.397 nan 8.230 nan 0.000 0.521 130 E N 0.565 120.784 120.200 0.031 0.000 2.290 130 E HA 0.315 4.665 4.350 0.000 0.000 0.277 130 E C 0.615 177.226 176.600 0.020 0.000 1.035 130 E CA 0.927 57.342 56.400 0.024 0.000 0.873 130 E CB 0.641 30.351 29.700 0.016 0.000 1.029 130 E HN 0.711 nan 8.360 nan 0.000 0.419 131 G N 3.895 112.707 108.800 0.020 0.000 2.212 131 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 131 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 131 G C -0.119 174.788 174.900 0.013 0.000 1.002 131 G CA 1.021 46.129 45.100 0.014 0.000 0.729 131 G HN 0.622 nan 8.290 nan 0.000 0.517 132 R N -1.870 118.642 120.500 0.020 0.000 2.907 132 R HA 0.530 4.870 4.340 0.000 0.000 0.246 132 R C -1.358 174.954 176.300 0.021 0.000 1.082 132 R CA -0.162 55.946 56.100 0.013 0.000 1.003 132 R CB 0.415 30.717 30.300 0.003 0.000 1.261 132 R HN 0.561 nan 8.270 nan 0.000 0.474 133 T N 3.061 117.622 114.554 0.013 0.000 2.823 133 T HA 0.592 4.942 4.350 0.000 0.000 0.279 133 T C -0.886 173.783 174.700 -0.051 0.000 0.998 133 T CA -0.631 61.461 62.100 -0.015 0.000 0.994 133 T CB 1.042 69.923 68.868 0.021 0.000 0.960 133 T HN 0.367 nan 8.240 nan 0.000 0.448 134 L N 4.188 125.363 121.223 -0.080 0.000 2.344 134 L HA 0.661 5.001 4.340 0.000 0.000 0.272 134 L C -0.431 176.391 176.870 -0.080 0.000 1.035 134 L CA -0.616 54.184 54.840 -0.066 0.000 0.807 134 L CB 1.555 43.583 42.059 -0.053 0.000 1.237 134 L HN 0.659 nan 8.230 nan 0.000 0.442 135 L N 1.977 123.166 121.223 -0.057 0.000 2.372 135 L HA 0.404 4.744 4.340 0.000 0.000 0.274 135 L C -1.039 175.803 176.870 -0.046 0.000 0.988 135 L CA -0.598 54.212 54.840 -0.050 0.000 0.833 135 L CB 1.897 43.933 42.059 -0.038 0.000 1.236 135 L HN 0.447 nan 8.230 nan 0.000 0.410 136 D N 3.715 124.087 120.400 -0.047 0.000 2.443 136 D HA 0.199 4.839 4.640 0.000 0.000 0.221 136 D C 0.486 176.739 176.300 -0.077 0.000 1.097 136 D CA -0.411 53.553 54.000 -0.059 0.000 0.865 136 D CB 1.296 42.065 40.800 -0.051 0.000 1.034 136 D HN 0.248 nan 8.370 nan 0.000 0.511 137 L N 3.630 124.806 121.223 -0.078 0.000 2.627 137 L HA 0.053 4.393 4.340 0.000 0.000 0.233 137 L C 1.359 178.147 176.870 -0.137 0.000 1.144 137 L CA 0.280 55.070 54.840 -0.083 0.000 0.892 137 L CB -1.217 40.809 42.059 -0.056 0.000 1.039 137 L HN 0.365 nan 8.230 nan 0.000 0.442 138 N N 0.826 119.393 118.700 -0.221 0.000 2.104 138 N HA -0.218 4.522 4.740 0.000 0.000 0.190 138 N C 1.932 177.076 175.510 -0.610 0.000 1.024 138 N CA 1.064 53.877 53.050 -0.394 0.000 0.853 138 N CB -0.170 37.988 38.487 -0.548 0.000 1.008 138 N HN 0.306 nan 8.380 nan 0.000 0.424 139 R N 0.787 120.940 120.500 -0.578 0.000 2.115 139 R HA 0.138 4.478 4.340 0.000 0.000 0.230 139 R C 0.148 176.407 176.300 -0.069 0.000 1.111 139 R CA 0.488 56.395 56.100 -0.321 0.000 0.976 139 R CB -0.173 30.121 30.300 -0.011 0.000 0.870 139 R HN 0.131 nan 8.270 nan 0.000 0.445 140 A N 0.258 123.034 122.820 -0.074 0.000 2.545 140 A HA 0.354 4.674 4.320 0.000 0.000 0.253 140 A C 1.004 178.588 177.584 0.000 0.000 1.074 140 A CA 0.729 52.756 52.037 -0.018 0.000 0.760 140 A CB -0.450 18.532 19.000 -0.031 0.000 1.005 140 A HN 0.658 nan 8.150 nan 0.000 0.506 141 G N 2.018 110.840 108.800 0.036 0.000 2.195 141 G HA2 -0.197 3.763 3.960 0.000 0.000 0.224 141 G HA3 -0.197 3.763 3.960 0.000 0.000 0.224 141 G C 0.530 175.436 174.900 0.010 0.000 0.990 141 G CA 0.185 45.318 45.100 0.054 0.000 0.639 141 G HN 1.186 nan 8.290 nan 0.000 0.514 142 S N 3.208 118.924 115.700 0.027 0.000 2.558 142 S HA 0.405 4.875 4.470 0.000 0.000 0.288 142 S C -1.819 172.678 174.600 -0.172 0.000 1.318 142 S CA 0.120 58.306 58.200 -0.023 0.000 1.056 142 S CB 1.106 64.405 63.200 0.164 0.000 0.853 142 S HN 0.416 nan 8.310 nan 0.000 0.505 143 P HA 0.291 nan 4.420 nan 0.000 0.282 143 P C -1.076 176.061 177.300 -0.272 0.000 1.274 143 P CA -0.083 62.865 63.100 -0.253 0.000 0.770 143 P CB 0.260 31.817 31.700 -0.238 0.000 0.867 144 L N 4.801 125.955 121.223 -0.115 0.000 2.362 144 L HA 0.594 4.934 4.340 0.000 0.000 0.271 144 L C 0.581 177.458 176.870 0.011 0.000 1.002 144 L CA -1.271 53.547 54.840 -0.036 0.000 0.818 144 L CB 2.265 44.367 42.059 0.071 0.000 1.298 144 L HN 0.306 nan 8.230 nan 0.000 0.420 145 I N -0.194 120.373 120.570 -0.004 0.000 2.460 145 I HA 0.458 4.628 4.170 0.000 0.000 0.298 145 I C -0.663 175.369 176.117 -0.141 0.000 0.989 145 I CA -0.329 60.940 61.300 -0.052 0.000 1.173 145 I CB 1.875 39.852 38.000 -0.039 0.000 1.338 145 I HN 0.795 nan 8.210 nan 0.000 0.456 146 E N 6.795 126.782 120.200 -0.355 0.000 2.063 146 E HA 0.347 4.697 4.350 0.000 0.000 0.265 146 E C -1.554 174.782 176.600 -0.441 0.000 0.919 146 E CA -0.663 55.409 56.400 -0.548 0.000 0.756 146 E CB 1.308 30.567 29.700 -0.735 0.000 1.120 146 E HN 0.780 nan 8.360 nan 0.000 0.414 147 L N 5.560 126.630 121.223 -0.255 0.000 2.281 147 L HA 0.345 4.685 4.340 0.000 0.000 0.285 147 L C -1.146 175.667 176.870 -0.095 0.000 1.074 147 L CA -0.600 54.166 54.840 -0.123 0.000 0.817 147 L CB 0.956 42.998 42.059 -0.029 0.000 1.168 147 L HN 0.361 nan 8.230 nan 0.000 0.434 148 V N 4.039 123.915 119.914 -0.063 0.000 2.417 148 V HA 0.336 4.456 4.120 0.000 0.000 0.291 148 V C 0.234 176.310 176.094 -0.030 0.000 1.024 148 V CA -0.528 61.746 62.300 -0.043 0.000 0.861 148 V CB 1.820 33.629 31.823 -0.023 0.000 0.985 148 V HN 0.760 nan 8.190 nan 0.000 0.436 149 T N 3.943 118.461 114.554 -0.060 0.000 2.856 149 T HA 0.292 4.642 4.350 0.000 0.000 0.292 149 T C 0.037 174.678 174.700 -0.098 0.000 0.980 149 T CA -0.179 61.856 62.100 -0.108 0.000 1.091 149 T CB 1.238 69.939 68.868 -0.277 0.000 0.936 149 T HN 0.761 nan 8.240 nan 0.000 0.503 150 E N 3.783 123.931 120.200 -0.086 0.000 2.404 150 E HA 0.129 4.479 4.350 0.000 0.000 0.261 150 E C -2.130 174.411 176.600 -0.099 0.000 1.074 150 E CA -1.750 54.605 56.400 -0.075 0.000 0.917 150 E CB 0.351 30.014 29.700 -0.061 0.000 0.965 150 E HN 0.231 nan 8.360 nan 0.000 0.433 151 P HA 0.047 nan 4.420 nan 0.000 0.263 151 P C -0.917 176.332 177.300 -0.085 0.000 1.276 151 P CA 0.451 63.502 63.100 -0.082 0.000 0.986 151 P CB 0.668 32.335 31.700 -0.055 0.000 1.105 152 D N 1.262 121.594 120.400 -0.113 0.000 2.267 152 D HA 0.133 4.773 4.640 0.000 0.000 0.297 152 D C 0.674 176.908 176.300 -0.108 0.000 1.087 152 D CA 0.119 54.059 54.000 -0.100 0.000 0.864 152 D CB -0.014 40.727 40.800 -0.098 0.000 1.557 152 D HN 0.212 nan 8.370 nan 0.000 0.523 153 L N 1.666 122.798 121.223 -0.152 0.000 2.483 153 L HA 0.164 4.504 4.340 0.000 0.000 0.276 153 L C 1.408 178.224 176.870 -0.090 0.000 1.213 153 L CA 0.617 55.373 54.840 -0.141 0.000 0.843 153 L CB 0.693 42.630 42.059 -0.203 0.000 1.107 153 L HN 0.062 nan 8.230 nan 0.000 0.487 154 K N -0.931 119.430 120.400 -0.066 0.000 2.481 154 K HA 0.271 4.591 4.320 0.000 0.000 0.210 154 K C -0.348 176.233 176.600 -0.031 0.000 1.161 154 K CA -0.203 56.059 56.287 -0.042 0.000 1.023 154 K CB 0.844 33.325 32.500 -0.031 0.000 0.971 154 K HN 0.522 nan 8.250 nan 0.000 0.577 155 T N 1.773 116.305 114.554 -0.036 0.000 2.952 155 T HA 0.240 4.590 4.350 0.000 0.000 0.305 155 T C -2.550 172.132 174.700 -0.029 0.000 1.064 155 T CA -1.560 60.526 62.100 -0.025 0.000 1.008 155 T CB 2.269 71.128 68.868 -0.016 0.000 1.078 155 T HN -0.315 nan 8.240 nan 0.000 0.459 156 P HA -0.187 nan 4.420 nan 0.000 0.215 156 P C 1.627 178.916 177.300 -0.018 0.000 1.157 156 P CA 1.186 64.273 63.100 -0.021 0.000 0.874 156 P CB 0.236 31.932 31.700 -0.006 0.000 0.790 157 E N 0.414 120.608 120.200 -0.009 0.000 2.058 157 E HA -0.220 4.130 4.350 0.000 0.000 0.194 157 E C 1.852 178.444 176.600 -0.014 0.000 0.997 157 E CA 1.283 57.680 56.400 -0.006 0.000 0.801 157 E CB -1.181 28.518 29.700 -0.001 0.000 0.746 157 E HN 0.420 nan 8.360 nan 0.000 0.450 158 E N 1.308 121.497 120.200 -0.017 0.000 2.049 158 E HA -0.190 4.160 4.350 0.000 0.000 0.198 158 E C 2.195 178.791 176.600 -0.008 0.000 1.007 158 E CA 1.339 57.731 56.400 -0.014 0.000 0.809 158 E CB -0.289 29.397 29.700 -0.023 0.000 0.749 158 E HN 0.327 nan 8.360 nan 0.000 0.450 159 A N 1.676 124.473 122.820 -0.038 0.000 1.958 159 A HA -0.291 4.029 4.320 0.000 0.000 0.221 159 A C 2.131 179.695 177.584 -0.033 0.000 1.178 159 A CA 2.015 54.019 52.037 -0.056 0.000 0.642 159 A CB -0.646 18.307 19.000 -0.079 0.000 0.816 159 A HN 0.146 nan 8.150 nan 0.000 0.453 160 R N -0.279 120.193 120.500 -0.046 0.000 2.070 160 R HA -0.156 4.184 4.340 0.000 0.000 0.233 160 R C 2.082 178.284 176.300 -0.162 0.000 1.137 160 R CA 2.008 58.057 56.100 -0.084 0.000 0.945 160 R CB -0.486 29.804 30.300 -0.017 0.000 0.845 160 R HN 0.565 nan 8.270 nan 0.000 0.430 161 L N -1.195 119.974 121.223 -0.090 0.000 2.291 161 L HA 0.049 4.389 4.340 0.000 0.000 0.214 161 L C 2.036 178.822 176.870 -0.140 0.000 1.120 161 L CA 1.284 56.049 54.840 -0.124 0.000 0.799 161 L CB -1.342 40.661 42.059 -0.094 0.000 0.925 161 L HN 0.095 nan 8.230 nan 0.000 0.446 162 F N 0.557 120.387 119.950 -0.200 0.000 2.091 162 F HA -0.234 4.293 4.527 0.000 0.000 0.299 162 F C 2.122 177.792 175.800 -0.217 0.000 1.103 162 F CA 1.647 59.542 58.000 -0.176 0.000 1.228 162 F CB -0.083 38.832 39.000 -0.141 0.000 0.984 162 F HN 0.036 nan 8.300 nan 0.000 0.477 163 L N 0.392 121.507 121.223 -0.180 0.000 2.012 163 L HA -0.265 4.075 4.340 0.000 0.000 0.210 163 L C 2.413 179.003 176.870 -0.467 0.000 1.073 163 L CA 1.950 56.532 54.840 -0.431 0.000 0.748 163 L CB -1.783 39.710 42.059 -0.943 0.000 0.891 163 L HN 0.348 nan 8.230 nan 0.000 0.431 164 Q N -1.166 118.344 119.800 -0.483 0.000 2.170 164 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 164 Q C 2.302 178.215 176.000 -0.146 0.000 0.976 164 Q CA 0.980 56.671 55.803 -0.187 0.000 0.858 164 Q CB -0.018 28.658 28.738 -0.102 0.000 0.907 164 Q HN 0.357 nan 8.270 nan 0.000 0.433 165 R N 0.792 121.139 120.500 -0.255 0.000 2.062 165 R HA -0.025 4.315 4.340 0.000 0.000 0.226 165 R C 2.348 178.547 176.300 -0.168 0.000 1.125 165 R CA 1.088 57.051 56.100 -0.229 0.000 0.966 165 R CB -0.657 29.453 30.300 -0.316 0.000 0.861 165 R HN 0.462 nan 8.270 nan 0.000 0.433 166 I N -0.820 119.543 120.570 -0.345 0.000 2.916 166 I HA -0.135 4.035 4.170 0.000 0.000 0.267 166 I C 2.212 178.282 176.117 -0.078 0.000 1.263 166 I CA 1.253 62.408 61.300 -0.241 0.000 1.471 166 I CB -0.344 37.443 38.000 -0.354 0.000 1.089 166 I HN 0.109 nan 8.210 nan 0.000 0.468 167 Q N 1.775 121.545 119.800 -0.050 0.000 2.096 167 Q HA -0.067 4.273 4.340 0.000 0.000 0.197 167 Q C 2.402 178.439 176.000 0.062 0.000 0.964 167 Q CA 1.459 57.289 55.803 0.044 0.000 0.838 167 Q CB 0.002 28.806 28.738 0.110 0.000 0.906 167 Q HN 0.652 nan 8.270 nan 0.000 0.444 168 A N 1.111 123.977 122.820 0.077 0.000 1.897 168 A HA -0.127 4.193 4.320 0.000 0.000 0.215 168 A C 2.024 179.660 177.584 0.086 0.000 1.181 168 A CA 0.769 52.882 52.037 0.126 0.000 0.620 168 A CB -0.774 18.391 19.000 0.276 0.000 0.821 168 A HN 0.511 nan 8.150 nan 0.000 0.443 169 L N -0.125 121.149 121.223 0.084 0.000 1.971 169 L HA -0.195 4.145 4.340 0.000 0.000 0.215 169 L C 2.497 179.377 176.870 0.017 0.000 1.072 169 L CA 1.943 56.812 54.840 0.049 0.000 0.758 169 L CB -0.360 41.749 42.059 0.085 0.000 0.889 169 L HN 0.258 nan 8.230 nan 0.000 0.433 170 V N -0.170 119.762 119.914 0.029 0.000 2.332 170 V HA -0.347 3.773 4.120 0.000 0.000 0.248 170 V C 2.463 178.577 176.094 0.035 0.000 1.055 170 V CA 2.034 64.355 62.300 0.035 0.000 1.038 170 V CB -0.542 31.310 31.823 0.048 0.000 0.651 170 V HN 0.568 nan 8.190 nan 0.000 0.450 171 Q N -0.744 119.077 119.800 0.035 0.000 2.167 171 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 171 Q C 2.284 178.290 176.000 0.010 0.000 0.970 171 Q CA 1.923 57.745 55.803 0.031 0.000 0.855 171 Q CB -0.291 28.470 28.738 0.038 0.000 0.911 171 Q HN 0.644 nan 8.270 nan 0.000 0.438 172 T N 1.178 115.725 114.554 -0.011 0.000 2.821 172 T HA -0.045 4.305 4.350 0.000 0.000 0.267 172 T C 1.710 176.378 174.700 -0.055 0.000 1.046 172 T CA 0.752 62.824 62.100 -0.047 0.000 1.139 172 T CB -0.045 68.765 68.868 -0.097 0.000 0.871 172 T HN 0.196 nan 8.240 nan 0.000 0.454 173 L N 0.448 121.644 121.223 -0.046 0.000 2.395 173 L HA 0.187 4.527 4.340 0.000 0.000 0.218 173 L C 2.036 178.886 176.870 -0.034 0.000 1.130 173 L CA 0.559 55.367 54.840 -0.053 0.000 0.826 173 L CB -0.706 41.326 42.059 -0.045 0.000 0.941 173 L HN 0.499 nan 8.230 nan 0.000 0.451 174 G N 0.134 108.936 108.800 0.004 0.000 2.160 174 G HA2 -0.298 3.662 3.960 0.000 0.000 0.251 174 G HA3 -0.298 3.662 3.960 0.000 0.000 0.251 174 G C 0.797 175.767 174.900 0.117 0.000 1.008 174 G CA 0.487 45.610 45.100 0.039 0.000 0.724 174 G HN 0.379 nan 8.290 nan 0.000 0.514 175 I N -0.462 120.190 120.570 0.136 0.000 2.333 175 I HA 0.155 4.325 4.170 0.000 0.000 0.246 175 I C 1.483 177.725 176.117 0.209 0.000 1.106 175 I CA 1.616 63.102 61.300 0.311 0.000 1.411 175 I CB 0.129 38.248 38.000 0.199 0.000 1.082 175 I HN 0.378 nan 8.210 nan 0.000 0.420 176 S N -1.064 114.710 115.700 0.124 0.000 2.625 176 S HA 0.222 4.692 4.470 0.000 0.000 0.271 176 S C -0.453 174.190 174.600 0.071 0.000 1.161 176 S CA -0.724 57.534 58.200 0.098 0.000 0.820 176 S CB 1.417 64.680 63.200 0.105 0.000 1.137 176 S HN 0.065 nan 8.310 nan 0.000 0.470 177 D N 1.276 121.708 120.400 0.054 0.000 2.277 177 D HA 0.254 4.894 4.640 0.000 0.000 0.209 177 D C 1.312 177.633 176.300 0.036 0.000 0.970 177 D CA 1.187 55.202 54.000 0.024 0.000 0.874 177 D CB -0.181 40.608 40.800 -0.019 0.000 0.982 177 D HN 1.078 nan 8.370 nan 0.000 0.504 178 A N 0.820 123.674 122.820 0.057 0.000 2.847 178 A HA -0.197 4.123 4.320 0.000 0.000 0.263 178 A C 0.668 178.291 177.584 0.065 0.000 1.391 178 A CA 0.911 52.997 52.037 0.082 0.000 0.866 178 A CB -2.499 16.559 19.000 0.097 0.000 1.057 178 A HN 0.328 nan 8.150 nan 0.000 0.673 179 S N -1.114 114.593 115.700 0.011 0.000 2.405 179 S HA 0.533 5.003 4.470 0.000 0.000 0.291 179 S C -1.216 173.362 174.600 -0.037 0.000 1.137 179 S CA -0.786 57.399 58.200 -0.026 0.000 1.061 179 S CB 1.051 64.214 63.200 -0.061 0.000 1.001 179 S HN 0.245 nan 8.310 nan 0.000 0.507 180 P HA -0.168 nan 4.420 nan 0.000 0.218 180 P C 1.658 178.925 177.300 -0.055 0.000 1.149 180 P CA 0.968 64.042 63.100 -0.043 0.000 0.817 180 P CB 0.039 31.666 31.700 -0.122 0.000 0.785 181 E N 0.749 120.903 120.200 -0.077 0.000 2.331 181 E HA -0.207 4.143 4.350 0.000 0.000 0.199 181 E C 0.883 177.451 176.600 -0.053 0.000 1.008 181 E CA 1.294 57.655 56.400 -0.064 0.000 0.843 181 E CB -0.824 28.834 29.700 -0.071 0.000 0.761 181 E HN 0.426 nan 8.360 nan 0.000 0.507 182 E N 0.014 120.170 120.200 -0.073 0.000 2.501 182 E HA 0.236 4.586 4.350 0.000 0.000 0.201 182 E C 0.394 176.937 176.600 -0.095 0.000 1.016 182 E CA 0.153 56.492 56.400 -0.102 0.000 0.920 182 E CB 0.718 30.317 29.700 -0.168 0.000 1.023 182 E HN 0.392 nan 8.360 nan 0.000 0.474 183 G N 2.644 111.422 108.800 -0.036 0.000 2.225 183 G HA2 -0.322 3.638 3.960 0.000 0.000 0.264 183 G HA3 -0.322 3.638 3.960 0.000 0.000 0.264 183 G C 0.570 175.486 174.900 0.027 0.000 1.060 183 G CA 0.530 45.641 45.100 0.018 0.000 0.833 183 G HN 0.242 nan 8.290 nan 0.000 0.498 184 K N -1.281 119.117 120.400 -0.003 0.000 2.374 184 K HA 0.393 4.713 4.320 0.000 0.000 0.202 184 K C 0.295 176.978 176.600 0.138 0.000 1.040 184 K CA -0.222 56.093 56.287 0.047 0.000 1.085 184 K CB 0.859 33.313 32.500 -0.076 0.000 0.873 184 K HN 0.272 nan 8.250 nan 0.000 0.539 185 L N 1.194 122.489 121.223 0.120 0.000 2.436 185 L HA 0.497 4.837 4.340 0.000 0.000 0.268 185 L C -1.561 175.412 176.870 0.172 0.000 0.974 185 L CA -0.404 54.535 54.840 0.165 0.000 0.826 185 L CB 1.727 43.897 42.059 0.184 0.000 1.291 185 L HN -0.005 nan 8.230 nan 0.000 0.406 186 R N 2.565 123.188 120.500 0.206 0.000 2.698 186 R HA 0.883 5.223 4.340 0.000 0.000 0.275 186 R C -1.383 175.057 176.300 0.233 0.000 1.001 186 R CA -0.621 55.597 56.100 0.196 0.000 0.896 186 R CB 2.403 32.793 30.300 0.149 0.000 1.218 186 R HN 0.761 nan 8.270 nan 0.000 0.462 187 A N 2.092 125.031 122.820 0.199 0.000 2.422 187 A HA 0.578 4.898 4.320 0.000 0.000 0.302 187 A C -1.553 176.113 177.584 0.138 0.000 1.041 187 A CA -0.793 51.349 52.037 0.174 0.000 0.708 187 A CB 1.408 20.502 19.000 0.157 0.000 1.257 187 A HN 0.587 nan 8.150 nan 0.000 0.414 188 D N 0.514 120.991 120.400 0.128 0.000 2.340 188 D HA 0.638 5.278 4.640 0.000 0.000 0.240 188 D C -0.725 175.604 176.300 0.049 0.000 1.001 188 D CA -0.183 53.873 54.000 0.095 0.000 0.888 188 D CB 2.144 43.018 40.800 0.124 0.000 1.310 188 D HN 0.233 nan 8.370 nan 0.000 0.474 189 V N 1.663 121.596 119.914 0.031 0.000 2.789 189 V HA 0.456 4.576 4.120 0.000 0.000 0.311 189 V C -0.482 175.616 176.094 0.008 0.000 1.073 189 V CA -0.882 61.419 62.300 0.002 0.000 0.921 189 V CB 2.203 34.016 31.823 -0.017 0.000 1.009 189 V HN 0.440 nan 8.190 nan 0.000 0.426 190 N N 1.988 120.682 118.700 -0.010 0.000 2.352 190 N HA 0.678 5.418 4.740 0.000 0.000 0.291 190 N C -1.574 173.927 175.510 -0.015 0.000 1.040 190 N CA -0.249 52.799 53.050 -0.003 0.000 0.864 190 N CB 3.004 41.488 38.487 -0.004 0.000 1.440 190 N HN 0.450 nan 8.380 nan 0.000 0.483 191 V N 0.759 120.672 119.914 -0.002 0.000 3.007 191 V HA 0.784 4.904 4.120 0.000 0.000 0.311 191 V C -1.086 175.007 176.094 -0.001 0.000 1.120 191 V CA -0.260 62.036 62.300 -0.007 0.000 0.980 191 V CB 2.250 34.073 31.823 -0.001 0.000 1.033 191 V HN 0.743 nan 8.190 nan 0.000 0.429 192 S N 3.278 118.974 115.700 -0.006 0.000 2.547 192 S HA 0.811 5.281 4.470 0.000 0.000 0.270 192 S C -1.805 172.793 174.600 -0.003 0.000 1.150 192 S CA -0.362 57.836 58.200 -0.003 0.000 0.850 192 S CB 1.897 65.095 63.200 -0.003 0.000 1.118 192 S HN 0.969 nan 8.310 nan 0.000 0.461 193 V N 4.475 124.389 119.914 -0.000 0.000 2.680 193 V HA 0.622 4.742 4.120 0.000 0.000 0.309 193 V C 0.497 176.600 176.094 0.015 0.000 1.052 193 V CA -0.726 61.578 62.300 0.006 0.000 0.908 193 V CB 1.881 33.703 31.823 -0.003 0.000 1.001 193 V HN 1.008 nan 8.190 nan 0.000 0.431 194 R N 1.677 122.196 120.500 0.031 0.000 2.243 194 R HA 0.381 4.721 4.340 0.000 0.000 0.193 194 R C 0.842 177.180 176.300 0.064 0.000 0.933 194 R CA -0.063 56.057 56.100 0.035 0.000 1.105 194 R CB 0.334 30.649 30.300 0.024 0.000 1.169 194 R HN 0.607 nan 8.270 nan 0.000 0.599 195 R N 1.402 121.973 120.500 0.119 0.000 3.418 195 R HA -0.116 4.224 4.340 0.000 0.000 0.274 195 R C -0.738 175.626 176.300 0.106 0.000 1.108 195 R CA 0.071 56.307 56.100 0.228 0.000 0.741 195 R CB -1.593 28.825 30.300 0.198 0.000 1.223 195 R HN 0.112 nan 8.270 nan 0.000 0.434 196 V N 1.050 120.990 119.914 0.044 0.000 2.752 196 V HA 0.192 4.312 4.120 0.000 0.000 0.306 196 V C 1.493 177.519 176.094 -0.113 0.000 1.099 196 V CA 1.365 63.647 62.300 -0.030 0.000 1.240 196 V CB 0.793 32.597 31.823 -0.032 0.000 0.887 196 V HN 0.497 nan 8.190 nan 0.000 0.499 197 G N 4.412 113.156 108.800 -0.094 0.000 2.599 197 G HA2 0.432 4.392 3.960 0.000 0.000 0.264 197 G HA3 0.432 4.392 3.960 0.000 0.000 0.264 197 G C 0.167 175.053 174.900 -0.023 0.000 1.200 197 G CA 0.117 45.188 45.100 -0.049 0.000 0.896 197 G HN 0.859 nan 8.290 nan 0.000 0.536 198 E N -0.658 119.534 120.200 -0.014 0.000 3.454 198 E HA 0.097 4.447 4.350 0.000 0.000 0.208 198 E C -1.768 174.824 176.600 -0.012 0.000 1.153 198 E CA -0.326 56.063 56.400 -0.018 0.000 1.553 198 E CB 0.232 29.920 29.700 -0.019 0.000 1.423 198 E HN 0.454 nan 8.360 nan 0.000 0.662 199 P HA 0.111 nan 4.420 nan 0.000 0.275 199 P C 0.093 177.390 177.300 -0.004 0.000 1.266 199 P CA -0.035 63.062 63.100 -0.006 0.000 0.793 199 P CB 0.990 32.688 31.700 -0.004 0.000 1.074 200 L N -0.621 120.599 121.223 -0.005 0.000 2.468 200 L HA 0.415 4.755 4.340 0.000 0.000 0.253 200 L C 1.351 178.221 176.870 0.001 0.000 1.237 200 L CA 0.143 54.980 54.840 -0.004 0.000 0.823 200 L CB -0.297 41.758 42.059 -0.006 0.000 1.124 200 L HN 0.557 nan 8.230 nan 0.000 0.504 201 G N -1.110 107.691 108.800 0.001 0.000 2.714 201 G HA2 0.396 4.356 3.960 0.000 0.000 0.292 201 G HA3 0.396 4.356 3.960 0.000 0.000 0.292 201 G C -0.939 173.963 174.900 0.004 0.000 1.308 201 G CA -0.423 44.679 45.100 0.004 0.000 0.964 201 G HN 0.417 nan 8.290 nan 0.000 0.484 202 T N -0.484 114.074 114.554 0.006 0.000 2.946 202 T HA 0.185 4.535 4.350 0.000 0.000 0.311 202 T C 0.321 175.027 174.700 0.010 0.000 1.063 202 T CA 0.233 62.338 62.100 0.009 0.000 1.139 202 T CB 0.138 69.011 68.868 0.009 0.000 0.994 202 T HN 0.457 nan 8.240 nan 0.000 0.547 203 K N 4.119 124.527 120.400 0.013 0.000 2.211 203 K HA 0.506 4.826 4.320 0.000 0.000 0.275 203 K C -1.184 175.429 176.600 0.022 0.000 1.024 203 K CA -0.736 55.560 56.287 0.015 0.000 0.887 203 K CB 0.838 33.347 32.500 0.015 0.000 1.084 203 K HN 0.406 nan 8.250 nan 0.000 0.463 204 V N 3.915 123.843 119.914 0.023 0.000 2.459 204 V HA 0.275 4.395 4.120 0.000 0.000 0.295 204 V C -0.472 175.645 176.094 0.039 0.000 1.029 204 V CA -0.724 61.597 62.300 0.035 0.000 0.874 204 V CB 1.501 33.348 31.823 0.039 0.000 0.985 204 V HN 0.831 nan 8.190 nan 0.000 0.438 205 E N 4.436 124.666 120.200 0.049 0.000 2.165 205 E HA 0.488 4.838 4.350 0.000 0.000 0.266 205 E C -1.427 175.213 176.600 0.067 0.000 0.889 205 E CA -0.698 55.733 56.400 0.052 0.000 0.756 205 E CB 1.261 30.993 29.700 0.054 0.000 1.131 205 E HN 0.506 nan 8.360 nan 0.000 0.411 206 I N 5.483 126.091 120.570 0.063 0.000 2.359 206 I HA 0.270 4.440 4.170 0.000 0.000 0.284 206 I C 0.091 176.248 176.117 0.067 0.000 1.018 206 I CA -0.664 60.682 61.300 0.077 0.000 1.173 206 I CB 0.362 38.399 38.000 0.062 0.000 1.326 206 I HN 0.507 nan 8.210 nan 0.000 0.462 207 K N 4.627 125.076 120.400 0.081 0.000 2.313 207 K HA 0.573 4.893 4.320 0.000 0.000 0.235 207 K C -0.357 176.291 176.600 0.080 0.000 1.035 207 K CA -0.852 55.480 56.287 0.076 0.000 0.868 207 K CB 1.236 33.778 32.500 0.070 0.000 1.232 207 K HN 0.301 nan 8.250 nan 0.000 0.459 208 N N 0.137 118.880 118.700 0.071 0.000 2.753 208 N HA -0.138 4.602 4.740 0.000 0.000 0.252 208 N C -1.398 174.163 175.510 0.085 0.000 1.071 208 N CA 0.556 53.648 53.050 0.070 0.000 0.690 208 N CB -1.343 37.185 38.487 0.069 0.000 0.906 208 N HN 0.553 nan 8.380 nan 0.000 0.552 209 L N 0.970 122.244 121.223 0.084 0.000 2.296 209 L HA 0.328 4.668 4.340 0.000 0.000 0.286 209 L C 1.675 178.602 176.870 0.095 0.000 1.023 209 L CA -0.622 54.267 54.840 0.081 0.000 0.812 209 L CB 1.154 43.242 42.059 0.047 0.000 1.223 209 L HN 0.266 nan 8.230 nan 0.000 0.421 210 N N 0.839 119.589 118.700 0.083 0.000 2.415 210 N HA -0.034 4.706 4.740 0.000 0.000 0.174 210 N C 0.605 176.127 175.510 0.020 0.000 1.048 210 N CA -0.041 53.044 53.050 0.058 0.000 0.895 210 N CB 0.742 39.258 38.487 0.048 0.000 1.036 210 N HN 0.464 nan 8.380 nan 0.000 0.449 211 S N -0.592 115.131 115.700 0.038 0.000 2.532 211 S HA 0.379 4.849 4.470 0.000 0.000 0.301 211 S C 0.368 175.057 174.600 0.149 0.000 1.083 211 S CA -0.761 57.434 58.200 -0.008 0.000 1.025 211 S CB 0.850 64.054 63.200 0.007 0.000 1.056 211 S HN -0.001 nan 8.310 nan 0.000 0.494 212 F N 2.907 122.863 119.950 0.010 0.000 2.113 212 F HA 0.104 4.631 4.527 -0.000 0.000 0.297 212 F C 2.421 178.213 175.800 -0.014 0.000 1.103 212 F CA 1.230 59.231 58.000 0.003 0.000 1.248 212 F CB -0.985 38.022 39.000 0.012 0.000 0.999 212 F HN 0.704 nan 8.300 nan 0.000 0.475 213 K N 0.324 120.834 120.400 0.184 0.000 2.113 213 K HA -0.181 4.139 4.320 0.000 0.000 0.208 213 K C 2.138 178.765 176.600 0.045 0.000 1.047 213 K CA 1.807 58.153 56.287 0.099 0.000 0.928 213 K CB -0.154 32.391 32.500 0.076 0.000 0.716 213 K HN 0.145 nan 8.250 nan 0.000 0.446 214 S N 0.525 116.239 115.700 0.023 0.000 2.368 214 S HA -0.124 4.346 4.470 0.000 0.000 0.224 214 S C 1.947 176.343 174.600 -0.340 0.000 1.029 214 S CA 1.257 59.375 58.200 -0.137 0.000 0.988 214 S CB -0.252 62.922 63.200 -0.043 0.000 0.838 214 S HN 0.454 nan 8.310 nan 0.000 0.462 215 V N 0.867 120.698 119.914 -0.139 0.000 2.594 215 V HA -0.199 3.921 4.120 0.000 0.000 0.253 215 V C 2.097 178.116 176.094 -0.125 0.000 1.069 215 V CA 2.091 64.309 62.300 -0.135 0.000 1.082 215 V CB -0.776 31.033 31.823 -0.023 0.000 0.680 215 V HN 0.496 nan 8.190 nan 0.000 0.469 216 Q N 0.024 119.781 119.800 -0.072 0.000 2.049 216 Q HA -0.142 4.198 4.340 0.000 0.000 0.198 216 Q C 2.563 178.539 176.000 -0.039 0.000 0.971 216 Q CA 1.492 57.273 55.803 -0.037 0.000 0.833 216 Q CB -0.092 28.649 28.738 0.006 0.000 0.896 216 Q HN 0.645 nan 8.270 nan 0.000 0.434 217 R N 0.033 120.501 120.500 -0.054 0.000 2.070 217 R HA -0.109 4.231 4.340 0.000 0.000 0.233 217 R C 2.395 178.705 176.300 0.016 0.000 1.137 217 R CA 1.197 57.316 56.100 0.032 0.000 0.945 217 R CB -0.538 29.855 30.300 0.155 0.000 0.845 217 R HN 0.320 nan 8.270 nan 0.000 0.430 218 A N 1.303 123.883 122.820 -0.399 0.000 1.948 218 A HA -0.194 4.126 4.320 0.000 0.000 0.220 218 A C 2.056 179.650 177.584 0.017 0.000 1.177 218 A CA 1.271 53.115 52.037 -0.322 0.000 0.636 218 A CB -0.449 18.072 19.000 -0.799 0.000 0.815 218 A HN 0.122 nan 8.150 nan 0.000 0.449 219 L N 0.558 121.756 121.223 -0.042 0.000 1.973 219 L HA -0.167 4.173 4.340 0.000 0.000 0.208 219 L C 2.723 179.625 176.870 0.054 0.000 1.073 219 L CA 2.530 57.374 54.840 0.007 0.000 0.746 219 L CB -1.219 40.824 42.059 -0.027 0.000 0.891 219 L HN 0.739 nan 8.230 nan 0.000 0.433 220 E N -1.882 118.353 120.200 0.059 0.000 2.160 220 E HA -0.329 4.021 4.350 0.000 0.000 0.195 220 E C 2.268 178.929 176.600 0.100 0.000 0.991 220 E CA 1.791 58.230 56.400 0.065 0.000 0.810 220 E CB -0.955 28.783 29.700 0.063 0.000 0.742 220 E HN 0.584 nan 8.360 nan 0.000 0.466 221 Y N 2.092 122.424 120.300 0.054 0.000 2.109 221 Y HA -0.230 4.320 4.550 0.000 0.000 0.285 221 Y C 2.516 178.452 175.900 0.060 0.000 1.131 221 Y CA 2.213 60.358 58.100 0.075 0.000 1.121 221 Y CB -0.202 38.341 38.460 0.139 0.000 0.987 221 Y HN 0.056 nan 8.280 nan 0.000 0.495 222 E N 0.815 121.109 120.200 0.155 0.000 2.070 222 E HA -0.239 4.111 4.350 0.000 0.000 0.197 222 E C 1.988 178.548 176.600 -0.066 0.000 1.004 222 E CA 2.339 58.762 56.400 0.039 0.000 0.805 222 E CB -0.683 29.095 29.700 0.130 0.000 0.744 222 E HN 0.670 nan 8.360 nan 0.000 0.451 223 I N 0.139 120.688 120.570 -0.034 0.000 2.091 223 I HA -0.363 3.807 4.170 0.000 0.000 0.239 223 I C 2.695 178.759 176.117 -0.089 0.000 1.061 223 I CA 1.825 63.098 61.300 -0.046 0.000 1.317 223 I CB -0.441 37.545 38.000 -0.024 0.000 1.031 223 I HN 0.128 nan 8.210 nan 0.000 0.401 224 R N 0.243 120.672 120.500 -0.117 0.000 2.096 224 R HA -0.239 4.101 4.340 0.000 0.000 0.240 224 R C 2.456 178.636 176.300 -0.200 0.000 1.139 224 R CA 1.823 57.835 56.100 -0.147 0.000 0.952 224 R CB -0.542 29.670 30.300 -0.147 0.000 0.854 224 R HN 0.389 nan 8.270 nan 0.000 0.436 225 R N 1.621 121.924 120.500 -0.327 0.000 2.094 225 R HA -0.234 4.106 4.340 0.000 0.000 0.239 225 R C 2.106 178.319 176.300 -0.145 0.000 1.137 225 R CA 2.364 58.283 56.100 -0.301 0.000 0.943 225 R CB -0.208 29.862 30.300 -0.384 0.000 0.850 225 R HN 0.442 nan 8.270 nan 0.000 0.433 226 Q N -1.085 118.652 119.800 -0.106 0.000 2.403 226 Q HA 0.057 4.397 4.340 0.000 0.000 0.203 226 Q C 0.898 176.865 176.000 -0.055 0.000 0.932 226 Q CA 1.025 56.792 55.803 -0.059 0.000 0.945 226 Q CB 0.550 29.268 28.738 -0.033 0.000 1.045 226 Q HN 0.203 nan 8.270 nan 0.000 0.511 227 T N 1.337 115.849 114.554 -0.071 0.000 2.894 227 T HA -0.050 4.300 4.350 0.000 0.000 0.258 227 T C 1.270 175.928 174.700 -0.070 0.000 1.043 227 T CA 1.094 63.153 62.100 -0.068 0.000 1.141 227 T CB 0.005 68.827 68.868 -0.078 0.000 0.873 227 T HN 0.395 nan 8.240 nan 0.000 0.449 228 E N 1.005 121.159 120.200 -0.077 0.000 2.097 228 E HA -0.131 4.219 4.350 0.000 0.000 0.196 228 E C 2.074 178.643 176.600 -0.051 0.000 1.000 228 E CA 1.241 57.601 56.400 -0.066 0.000 0.804 228 E CB -0.381 29.276 29.700 -0.071 0.000 0.740 228 E HN 0.565 nan 8.360 nan 0.000 0.454 229 I N 0.096 120.638 120.570 -0.047 0.000 2.235 229 I HA -0.182 3.988 4.170 0.000 0.000 0.241 229 I C 2.407 178.507 176.117 -0.028 0.000 1.085 229 I CA 0.418 61.698 61.300 -0.032 0.000 1.378 229 I CB -0.340 37.644 38.000 -0.027 0.000 1.076 229 I HN 0.047 nan 8.210 nan 0.000 0.415 230 L N 1.440 122.645 121.223 -0.030 0.000 2.189 230 L HA -0.180 4.160 4.340 0.000 0.000 0.214 230 L C 2.559 179.414 176.870 -0.025 0.000 1.097 230 L CA 1.672 56.499 54.840 -0.022 0.000 0.764 230 L CB -0.794 41.253 42.059 -0.021 0.000 0.900 230 L HN 0.155 nan 8.230 nan 0.000 0.436 231 R N -0.354 120.122 120.500 -0.040 0.000 2.357 231 R HA -0.045 4.295 4.340 0.000 0.000 0.202 231 R C 0.548 176.831 176.300 -0.029 0.000 1.047 231 R CA 0.265 56.338 56.100 -0.045 0.000 1.034 231 R CB -0.040 30.222 30.300 -0.064 0.000 0.875 231 R HN 0.471 nan 8.270 nan 0.000 0.473 232 R N -2.344 118.143 120.500 -0.021 0.000 2.869 232 R HA 0.379 4.719 4.340 0.000 0.000 0.263 232 R C -0.769 175.526 176.300 -0.009 0.000 1.066 232 R CA -0.576 55.515 56.100 -0.014 0.000 0.960 232 R CB 0.398 30.689 30.300 -0.015 0.000 1.221 232 R HN 0.007 nan 8.270 nan 0.000 0.474 233 G N 1.019 109.815 108.800 -0.006 0.000 2.298 233 G HA2 0.312 4.272 3.960 0.000 0.000 0.263 233 G HA3 0.312 4.272 3.960 0.000 0.000 0.263 233 G C -0.640 174.258 174.900 -0.004 0.000 1.229 233 G CA 0.301 45.399 45.100 -0.004 0.000 0.976 233 G HN 0.747 nan 8.290 nan 0.000 0.459 234 E N 0.804 121.002 120.200 -0.004 0.000 2.409 234 E HA 0.504 4.854 4.350 0.000 0.000 0.280 234 E C -1.347 175.252 176.600 -0.002 0.000 1.079 234 E CA -1.077 55.321 56.400 -0.004 0.000 0.840 234 E CB 0.989 30.685 29.700 -0.007 0.000 1.309 234 E HN 0.276 nan 8.360 nan 0.000 0.447 235 K N 1.451 121.851 120.400 -0.001 0.000 2.575 235 K HA 0.430 4.750 4.320 0.000 0.000 0.236 235 K C -0.936 175.665 176.600 0.002 0.000 0.976 235 K CA -0.920 55.367 56.287 0.001 0.000 0.985 235 K CB 1.795 34.296 32.500 0.002 0.000 1.198 235 K HN 0.370 nan 8.250 nan 0.000 0.464 236 V N 3.022 122.937 119.914 0.001 0.000 2.493 236 V HA -0.046 4.074 4.120 0.000 0.000 0.292 236 V C 0.325 176.424 176.094 0.007 0.000 1.016 236 V CA -0.081 62.221 62.300 0.003 0.000 1.097 236 V CB -0.420 31.404 31.823 0.002 0.000 0.947 236 V HN 0.588 nan 8.190 nan 0.000 0.479 237 K N 4.746 125.151 120.400 0.009 0.000 2.316 237 K HA 0.222 4.542 4.320 0.000 0.000 0.289 237 K C 0.203 176.812 176.600 0.015 0.000 1.070 237 K CA -0.216 56.078 56.287 0.011 0.000 0.928 237 K CB 0.713 33.219 32.500 0.010 0.000 1.039 237 K HN 0.743 nan 8.250 nan 0.000 0.480 238 Q N 2.714 122.523 119.800 0.016 0.000 2.255 238 Q HA 0.198 4.538 4.340 0.000 0.000 0.280 238 Q C -1.048 174.966 176.000 0.023 0.000 1.068 238 Q CA 0.003 55.818 55.803 0.020 0.000 0.911 238 Q CB 0.504 29.254 28.738 0.020 0.000 1.157 238 Q HN 0.745 nan 8.270 nan 0.000 0.380 239 A N 3.524 126.362 122.820 0.029 0.000 2.599 239 A HA 0.568 4.888 4.320 0.000 0.000 0.290 239 A C -1.104 176.506 177.584 0.042 0.000 1.101 239 A CA -0.735 51.321 52.037 0.032 0.000 0.674 239 A CB 1.937 20.953 19.000 0.028 0.000 1.277 239 A HN 0.592 nan 8.150 nan 0.000 0.419 240 T N 2.691 117.272 114.554 0.044 0.000 2.743 240 T HA 0.510 4.860 4.350 0.000 0.000 0.292 240 T C 0.043 174.786 174.700 0.071 0.000 0.972 240 T CA -0.193 61.942 62.100 0.057 0.000 0.967 240 T CB 0.179 69.079 68.868 0.053 0.000 0.926 240 T HN 0.482 nan 8.240 nan 0.000 0.459 241 M N 2.321 121.977 119.600 0.094 0.000 2.471 241 M HA 0.572 5.052 4.480 0.000 0.000 0.309 241 M C 0.849 177.251 176.300 0.170 0.000 1.186 241 M CA -0.597 54.781 55.300 0.130 0.000 1.008 241 M CB 1.372 34.064 32.600 0.153 0.000 1.551 241 M HN 0.703 nan 8.290 nan 0.000 0.477 242 G N 0.284 109.229 108.800 0.241 0.000 2.667 242 G HA2 0.759 4.719 3.960 0.000 0.000 0.310 242 G HA3 0.759 4.719 3.960 0.000 0.000 0.310 242 G C -2.081 173.013 174.900 0.324 0.000 1.259 242 G CA -0.366 44.907 45.100 0.289 0.000 1.019 242 G HN 0.560 nan 8.290 nan 0.000 0.496 243 F N -0.112 119.860 119.950 0.036 0.000 2.689 243 F HA 0.446 4.973 4.527 0.000 0.000 0.332 243 F C -0.733 174.985 175.800 -0.137 0.000 1.209 243 F CA -0.702 57.274 58.000 -0.040 0.000 1.028 243 F CB 1.830 40.825 39.000 -0.007 0.000 1.291 243 F HN 0.404 nan 8.300 nan 0.000 0.500 244 E N 5.573 125.292 120.200 -0.801 0.000 2.134 244 E HA 0.156 4.506 4.350 0.000 0.000 0.278 244 E C 0.299 176.378 176.600 -0.867 0.000 0.959 244 E CA -0.393 55.595 56.400 -0.686 0.000 0.783 244 E CB 1.502 30.846 29.700 -0.593 0.000 1.095 244 E HN 0.761 nan 8.360 nan 0.000 0.399 245 E N 2.323 122.228 120.200 -0.492 0.000 2.160 245 E HA -0.211 4.139 4.350 0.000 0.000 0.195 245 E C 1.749 178.206 176.600 -0.239 0.000 0.991 245 E CA 0.991 57.235 56.400 -0.260 0.000 0.810 245 E CB 0.008 29.707 29.700 -0.002 0.000 0.742 245 E HN 0.721 nan 8.360 nan 0.000 0.466 246 G N 1.801 110.457 108.800 -0.240 0.000 2.771 246 G HA2 -0.389 3.571 3.960 0.000 0.000 0.214 246 G HA3 -0.389 3.571 3.960 0.000 0.000 0.214 246 G C 1.750 176.541 174.900 -0.182 0.000 1.331 246 G CA 1.764 46.761 45.100 -0.172 0.000 0.812 246 G HN 0.426 nan 8.290 nan 0.000 0.628 247 S N -0.048 115.515 115.700 -0.228 0.000 2.359 247 S HA 0.207 4.677 4.470 0.000 0.000 0.224 247 S C 1.935 176.393 174.600 -0.236 0.000 1.035 247 S CA 1.606 59.685 58.200 -0.202 0.000 1.018 247 S CB -0.731 62.346 63.200 -0.205 0.000 0.876 247 S HN 2.045 nan 8.310 nan 0.000 0.448 248 G N 1.113 109.665 108.800 -0.414 0.000 2.203 248 G HA2 -0.154 3.806 3.960 0.000 0.000 0.231 248 G HA3 -0.154 3.806 3.960 0.000 0.000 0.231 248 G C -0.249 174.389 174.900 -0.437 0.000 1.058 248 G CA 0.161 45.042 45.100 -0.365 0.000 0.781 248 G HN 0.709 nan 8.290 nan 0.000 0.496 249 K N -0.566 119.418 120.400 -0.694 0.000 2.409 249 K HA 0.753 5.073 4.320 0.000 0.000 0.252 249 K C 0.757 177.068 176.600 -0.482 0.000 1.036 249 K CA -0.420 55.228 56.287 -1.065 0.000 0.871 249 K CB 1.246 33.232 32.500 -0.857 0.000 1.374 249 K HN 0.278 nan 8.250 nan 0.000 0.459 250 T N -1.949 112.473 114.554 -0.220 0.000 2.754 250 T HA 0.190 4.540 4.350 0.000 0.000 0.286 250 T C -0.495 174.336 174.700 0.220 0.000 0.997 250 T CA -0.134 62.085 62.100 0.198 0.000 0.982 250 T CB 0.390 69.478 68.868 0.367 0.000 1.027 250 T HN 0.559 nan 8.240 nan 0.000 0.529 251 Y N 0.932 121.268 120.300 0.061 0.000 2.569 251 Y HA 0.355 4.905 4.550 -0.000 0.000 0.310 251 Y C -2.752 173.173 175.900 0.042 0.000 1.021 251 Y CA -2.850 55.265 58.100 0.025 0.000 1.152 251 Y CB 0.342 38.802 38.460 0.001 0.000 1.140 251 Y HN 0.529 nan 8.280 nan 0.000 0.621 252 P HA -0.054 nan 4.420 nan 0.000 0.255 252 P C -0.176 177.041 177.300 -0.138 0.000 1.161 252 P CA 1.050 64.122 63.100 -0.048 0.000 0.768 252 P CB 0.085 31.762 31.700 -0.040 0.000 0.746 261 D N 1.889 122.108 120.400 -0.301 0.000 2.428 261 D HA 0.478 5.118 4.640 0.000 0.000 0.221 261 D C 0.062 176.226 176.300 -0.227 0.000 1.123 261 D CA 0.002 53.888 54.000 -0.189 0.000 0.869 261 D CB 0.225 40.983 40.800 -0.070 0.000 1.032 261 D HN 0.411 nan 8.370 nan 0.000 0.506 262 Y N 2.698 122.948 120.300 -0.083 0.000 2.583 262 Y HA 0.147 4.697 4.550 0.000 0.000 0.293 262 Y C 1.077 176.830 175.900 -0.244 0.000 1.157 262 Y CA 0.076 58.044 58.100 -0.219 0.000 1.315 262 Y CB -0.096 38.033 38.460 -0.552 0.000 1.021 262 Y HN 0.378 nan 8.280 nan 0.000 0.536 263 R N -0.631 119.857 120.500 -0.020 0.000 3.251 263 R HA -0.247 4.093 4.340 0.000 0.000 0.249 263 R C -1.165 175.184 176.300 0.082 0.000 0.949 263 R CA 0.038 56.150 56.100 0.021 0.000 0.645 263 R CB -2.505 27.809 30.300 0.024 0.000 1.065 263 R HN 0.233 nan 8.270 nan 0.000 0.452 264 Y N 0.971 121.276 120.300 0.008 0.000 2.717 264 Y HA 0.097 4.647 4.550 0.000 0.000 0.330 264 Y C 0.922 176.901 175.900 0.132 0.000 1.217 264 Y CA 0.964 59.010 58.100 -0.091 0.000 1.506 264 Y CB 0.228 38.267 38.460 -0.703 0.000 1.268 264 Y HN 0.252 nan 8.280 nan 0.000 0.561 265 F N 2.193 122.237 119.950 0.157 0.000 2.693 265 F HA 0.712 5.239 4.527 0.000 0.000 0.309 265 F C -3.415 172.515 175.800 0.217 0.000 1.129 265 F CA -3.298 54.813 58.000 0.186 0.000 0.948 265 F CB 1.375 40.410 39.000 0.058 0.000 1.315 265 F HN 0.088 nan 8.300 nan 0.000 0.447 266 P HA 0.120 nan 4.420 nan 0.000 0.271 266 P C -1.008 176.032 177.300 -0.432 0.000 1.216 266 P CA 0.111 63.019 63.100 -0.319 0.000 0.771 266 P CB 0.890 32.489 31.700 -0.169 0.000 0.864 267 E N 5.744 125.705 120.200 -0.398 0.000 2.328 267 E HA 0.029 4.379 4.350 0.000 0.000 0.265 267 E C -1.672 174.814 176.600 -0.190 0.000 1.057 267 E CA -1.444 54.745 56.400 -0.353 0.000 0.916 267 E CB -0.058 29.495 29.700 -0.246 0.000 0.993 267 E HN 0.296 nan 8.360 nan 0.000 0.446 268 P HA -0.044 nan 4.420 nan 0.000 0.223 268 P C -0.059 177.215 177.300 -0.044 0.000 1.151 268 P CA 0.741 63.813 63.100 -0.046 0.000 0.787 268 P CB 0.351 32.055 31.700 0.007 0.000 0.788 269 D N -1.033 119.322 120.400 -0.075 0.000 2.349 269 D HA 0.079 4.719 4.640 0.000 0.000 0.224 269 D C 0.422 176.696 176.300 -0.042 0.000 1.029 269 D CA 0.604 54.569 54.000 -0.058 0.000 0.879 269 D CB 0.145 40.896 40.800 -0.082 0.000 0.906 269 D HN 0.237 nan 8.370 nan 0.000 0.528 270 L N 1.637 122.841 121.223 -0.031 0.000 2.454 270 L HA 0.322 4.662 4.340 0.000 0.000 0.258 270 L C -2.489 174.416 176.870 0.059 0.000 1.025 270 L CA -1.770 53.091 54.840 0.035 0.000 0.901 270 L CB 2.100 44.206 42.059 0.078 0.000 1.210 270 L HN -0.373 nan 8.230 nan 0.000 0.457 271 P HA 0.112 nan 4.420 nan 0.000 0.265 271 P C -2.285 175.054 177.300 0.066 0.000 1.193 271 P CA -0.629 62.498 63.100 0.045 0.000 0.765 271 P CB -0.126 31.599 31.700 0.041 0.000 0.823 272 P HA 0.016 nan 4.420 nan 0.000 0.269 272 P C -0.714 176.618 177.300 0.053 0.000 1.211 272 P CA 0.352 63.471 63.100 0.032 0.000 0.781 272 P CB 0.387 32.091 31.700 0.007 0.000 0.877 273 V N 1.478 121.427 119.914 0.058 0.000 2.588 273 V HA 0.541 4.661 4.120 0.000 0.000 0.304 273 V C 0.123 176.269 176.094 0.088 0.000 1.042 273 V CA -0.986 61.366 62.300 0.087 0.000 0.877 273 V CB 1.680 33.586 31.823 0.137 0.000 0.996 273 V HN 0.715 nan 8.190 nan 0.000 0.425 274 A N 5.963 128.835 122.820 0.087 0.000 2.477 274 A HA 0.624 4.944 4.320 0.000 0.000 0.246 274 A C -0.177 177.510 177.584 0.172 0.000 1.078 274 A CA 0.113 52.206 52.037 0.093 0.000 0.770 274 A CB -0.099 18.939 19.000 0.065 0.000 1.011 274 A HN 0.765 nan 8.150 nan 0.000 0.494 275 I N 4.403 125.071 120.570 0.163 0.000 2.503 275 I HA 0.222 4.392 4.170 0.000 0.000 0.277 275 I C -2.373 173.861 176.117 0.194 0.000 1.078 275 I CA -1.743 59.702 61.300 0.241 0.000 1.184 275 I CB 1.238 39.305 38.000 0.111 0.000 1.353 275 I HN 0.399 nan 8.210 nan 0.000 0.490 276 P HA 0.227 nan 4.420 nan 0.000 0.271 276 P C 0.427 177.827 177.300 0.167 0.000 1.218 276 P CA -0.469 62.726 63.100 0.159 0.000 0.780 276 P CB 0.854 32.634 31.700 0.133 0.000 0.901 277 R N 1.274 121.835 120.500 0.101 0.000 2.193 277 R HA -0.096 4.244 4.340 0.000 0.000 0.229 277 R C 1.130 177.489 176.300 0.099 0.000 1.110 277 R CA 1.317 57.464 56.100 0.080 0.000 0.988 277 R CB -0.948 29.380 30.300 0.047 0.000 0.871 277 R HN 0.506 nan 8.270 nan 0.000 0.458 278 D N -0.967 119.499 120.400 0.111 0.000 2.123 278 D HA -0.224 4.417 4.640 0.000 0.000 0.196 278 D C 1.361 177.775 176.300 0.190 0.000 0.992 278 D CA 0.890 54.956 54.000 0.110 0.000 0.833 278 D CB -0.320 40.526 40.800 0.076 0.000 0.954 278 D HN 0.234 nan 8.370 nan 0.000 0.455 279 W N 1.420 122.720 121.300 -0.001 0.000 2.379 279 W HA 0.002 4.662 4.660 0.000 0.000 0.307 279 W C 2.010 178.527 176.519 -0.003 0.000 1.200 279 W CA 0.659 58.004 57.345 -0.001 0.000 1.297 279 W CB -0.843 28.619 29.460 0.003 0.000 1.140 279 W HN -0.025 nan 8.180 nan 0.000 0.507 280 L N 0.312 121.603 121.223 0.114 0.000 2.013 280 L HA -0.259 4.081 4.340 0.000 0.000 0.212 280 L C 2.611 179.481 176.870 0.001 0.000 1.073 280 L CA 1.738 56.558 54.840 -0.033 0.000 0.753 280 L CB -0.911 41.133 42.059 -0.025 0.000 0.890 280 L HN -0.104 nan 8.230 nan 0.000 0.432 281 E N 0.169 120.395 120.200 0.043 0.000 2.077 281 E HA -0.222 4.128 4.350 0.000 0.000 0.193 281 E C 2.017 178.641 176.600 0.040 0.000 0.989 281 E CA 1.135 57.555 56.400 0.033 0.000 0.800 281 E CB -0.142 29.581 29.700 0.038 0.000 0.746 281 E HN 0.550 nan 8.360 nan 0.000 0.452 282 E N 0.283 120.532 120.200 0.082 0.000 2.070 282 E HA -0.174 4.176 4.350 0.000 0.000 0.197 282 E C 2.211 178.843 176.600 0.053 0.000 1.004 282 E CA 1.832 58.285 56.400 0.089 0.000 0.805 282 E CB -0.200 29.600 29.700 0.167 0.000 0.744 282 E HN 0.253 nan 8.360 nan 0.000 0.451 283 V N -0.496 119.436 119.914 0.030 0.000 3.041 283 V HA -0.018 4.102 4.120 0.000 0.000 0.260 283 V C 2.077 178.144 176.094 -0.046 0.000 1.105 283 V CA 1.449 63.730 62.300 -0.031 0.000 1.125 283 V CB -0.299 31.456 31.823 -0.113 0.000 0.730 283 V HN 0.062 nan 8.190 nan 0.000 0.479 284 R N 0.130 120.611 120.500 -0.032 0.000 2.193 284 R HA 0.135 4.475 4.340 0.000 0.000 0.213 284 R C 2.333 178.617 176.300 -0.026 0.000 1.055 284 R CA 0.858 56.939 56.100 -0.032 0.000 0.995 284 R CB -0.064 30.223 30.300 -0.021 0.000 0.893 284 R HN 0.475 nan 8.270 nan 0.000 0.459 285 R N -0.675 119.815 120.500 -0.017 0.000 2.280 285 R HA 0.061 4.401 4.340 0.000 0.000 0.195 285 R C 1.332 177.617 176.300 -0.026 0.000 0.935 285 R CA 0.892 56.982 56.100 -0.017 0.000 1.033 285 R CB 0.569 30.866 30.300 -0.006 0.000 0.964 285 R HN 0.176 nan 8.270 nan 0.000 0.489 286 S N -0.150 115.532 115.700 -0.030 0.000 2.597 286 S HA 0.200 4.670 4.470 0.000 0.000 0.224 286 S C 0.549 175.115 174.600 -0.058 0.000 0.955 286 S CA -0.401 57.776 58.200 -0.038 0.000 0.933 286 S CB 0.107 63.288 63.200 -0.030 0.000 0.788 286 S HN 0.083 nan 8.310 nan 0.000 0.488 287 L N 3.027 124.211 121.223 -0.064 0.000 2.433 287 L HA 0.343 4.683 4.340 0.000 0.000 0.275 287 L C -1.953 174.858 176.870 -0.099 0.000 1.128 287 L CA -1.657 53.132 54.840 -0.085 0.000 0.875 287 L CB 0.051 42.060 42.059 -0.083 0.000 1.171 287 L HN 0.143 nan 8.230 nan 0.000 0.463 288 P HA 0.008 nan 4.420 nan 0.000 0.272 288 P C -0.411 176.785 177.300 -0.172 0.000 1.254 288 P CA -0.554 62.472 63.100 -0.124 0.000 0.795 288 P CB 0.439 32.068 31.700 -0.118 0.000 1.022 289 E N 0.579 120.669 120.200 -0.183 0.000 2.351 289 E HA 0.070 4.420 4.350 0.000 0.000 0.266 289 E C -0.581 175.809 176.600 -0.349 0.000 1.031 289 E CA -0.524 55.729 56.400 -0.245 0.000 0.911 289 E CB 0.106 29.673 29.700 -0.222 0.000 0.986 289 E HN 0.133 nan 8.360 nan 0.000 0.446 290 L N 7.187 128.105 121.223 -0.509 0.000 2.467 290 L HA 0.093 4.433 4.340 0.000 0.000 0.270 290 L C -1.434 174.956 176.870 -0.799 0.000 1.205 290 L CA -1.808 52.552 54.840 -0.800 0.000 0.828 290 L CB 0.111 41.280 42.059 -1.484 0.000 1.101 290 L HN 0.571 nan 8.230 nan 0.000 0.479 291 P HA -0.210 nan 4.420 nan 0.000 0.215 291 P C 1.350 178.342 177.300 -0.512 0.000 1.163 291 P CA 1.836 64.576 63.100 -0.599 0.000 0.894 291 P CB -0.158 31.325 31.700 -0.362 0.000 0.791 292 W N 0.364 121.583 121.300 -0.136 0.000 2.338 292 W HA -0.098 4.562 4.660 0.000 0.000 0.304 292 W C 1.762 178.217 176.519 -0.108 0.000 1.212 292 W CA 1.005 58.319 57.345 -0.052 0.000 1.264 292 W CB -1.941 27.533 29.460 0.024 0.000 1.142 292 W HN 0.165 nan 8.180 nan 0.000 0.512 293 E N 1.033 121.161 120.200 -0.119 0.000 2.051 293 E HA -0.217 4.133 4.350 0.000 0.000 0.192 293 E C 2.033 178.481 176.600 -0.254 0.000 0.991 293 E CA 1.675 57.987 56.400 -0.148 0.000 0.799 293 E CB -0.335 29.223 29.700 -0.238 0.000 0.748 293 E HN 0.072 nan 8.360 nan 0.000 0.449 294 K N 1.443 121.607 120.400 -0.393 0.000 2.044 294 K HA -0.252 4.068 4.320 0.000 0.000 0.210 294 K C 2.044 178.217 176.600 -0.712 0.000 1.049 294 K CA 2.074 58.007 56.287 -0.590 0.000 0.927 294 K CB -0.057 32.102 32.500 -0.568 0.000 0.713 294 K HN 0.246 nan 8.250 nan 0.000 0.443 295 E N -0.669 119.301 120.200 -0.384 0.000 2.107 295 E HA -0.103 4.247 4.350 0.000 0.000 0.191 295 E C 1.879 178.464 176.600 -0.025 0.000 0.982 295 E CA 0.979 57.307 56.400 -0.120 0.000 0.809 295 E CB -0.321 29.388 29.700 0.016 0.000 0.756 295 E HN 0.286 nan 8.360 nan 0.000 0.459 296 A N 1.999 124.796 122.820 -0.037 0.000 1.933 296 A HA -0.172 4.148 4.320 0.000 0.000 0.218 296 A C 2.346 179.920 177.584 -0.016 0.000 1.175 296 A CA 1.537 53.579 52.037 0.008 0.000 0.628 296 A CB -0.647 18.369 19.000 0.025 0.000 0.814 296 A HN 0.224 nan 8.150 nan 0.000 0.444 297 R N -1.679 118.758 120.500 -0.104 0.000 2.115 297 R HA -0.139 4.201 4.340 0.000 0.000 0.230 297 R C 1.671 177.987 176.300 0.027 0.000 1.111 297 R CA 1.473 57.518 56.100 -0.091 0.000 0.976 297 R CB -0.392 29.789 30.300 -0.199 0.000 0.870 297 R HN 0.546 nan 8.270 nan 0.000 0.445 298 Y N 0.749 121.045 120.300 -0.007 0.000 2.242 298 Y HA 0.015 4.565 4.550 0.000 0.000 0.291 298 Y C 1.254 177.163 175.900 0.015 0.000 1.137 298 Y CA 0.636 58.737 58.100 0.002 0.000 1.181 298 Y CB -0.470 37.989 38.460 -0.003 0.000 0.989 298 Y HN -0.086 nan 8.280 nan 0.000 0.527 299 R N -0.605 120.003 120.500 0.180 0.000 2.707 299 R HA 0.309 4.649 4.340 0.000 0.000 0.270 299 R C 1.343 177.694 176.300 0.084 0.000 1.083 299 R CA 0.654 56.820 56.100 0.111 0.000 1.182 299 R CB 0.112 30.465 30.300 0.089 0.000 1.084 299 R HN 0.238 nan 8.270 nan 0.000 0.528 300 A N 0.255 123.113 122.820 0.064 0.000 4.029 300 A HA -0.174 4.146 4.320 0.000 0.000 0.268 300 A C 1.065 178.681 177.584 0.053 0.000 0.943 300 A CA 1.226 53.293 52.037 0.050 0.000 1.137 300 A CB -1.236 17.789 19.000 0.041 0.000 1.074 300 A HN 0.508 nan 8.150 nan 0.000 0.854 301 L N -1.389 119.878 121.223 0.073 0.000 2.567 301 L HA 0.356 4.696 4.340 0.000 0.000 0.225 301 L C 1.764 178.669 176.870 0.058 0.000 1.119 301 L CA 2.191 57.074 54.840 0.073 0.000 0.871 301 L CB -0.856 41.270 42.059 0.112 0.000 1.036 301 L HN 1.634 nan 8.230 nan 0.000 0.459 302 G N 0.809 109.643 108.800 0.056 0.000 2.141 302 G HA2 -0.212 3.748 3.960 0.000 0.000 0.195 302 G HA3 -0.212 3.748 3.960 0.000 0.000 0.195 302 G C 0.102 175.028 174.900 0.043 0.000 1.012 302 G CA -0.235 44.893 45.100 0.045 0.000 0.696 302 G HN 0.264 nan 8.290 nan 0.000 0.508 303 I N 1.104 121.703 120.570 0.049 0.000 2.404 303 I HA 0.319 4.489 4.170 0.000 0.000 0.293 303 I C 0.571 176.715 176.117 0.045 0.000 0.992 303 I CA -1.190 60.131 61.300 0.035 0.000 1.149 303 I CB 1.336 39.343 38.000 0.012 0.000 1.315 303 I HN -0.137 nan 8.210 nan 0.000 0.446 304 K N 4.919 125.340 120.400 0.034 0.000 2.527 304 K HA -0.095 4.225 4.320 0.000 0.000 0.278 304 K C 1.022 177.652 176.600 0.051 0.000 0.981 304 K CA 0.332 56.641 56.287 0.037 0.000 1.009 304 K CB 0.710 33.226 32.500 0.026 0.000 0.895 304 K HN 0.672 nan 8.250 nan 0.000 0.493 305 E N 3.250 123.484 120.200 0.055 0.000 2.048 305 E HA -0.267 4.083 4.350 0.000 0.000 0.202 305 E C 1.197 177.844 176.600 0.078 0.000 1.021 305 E CA 1.819 58.262 56.400 0.071 0.000 0.825 305 E CB 0.162 29.899 29.700 0.061 0.000 0.756 305 E HN 0.444 nan 8.360 nan 0.000 0.454 306 K N 0.111 120.546 120.400 0.057 0.000 2.063 306 K HA -0.162 4.158 4.320 0.000 0.000 0.208 306 K C 1.935 178.569 176.600 0.057 0.000 1.048 306 K CA 1.558 57.878 56.287 0.055 0.000 0.928 306 K CB -0.083 32.437 32.500 0.033 0.000 0.713 306 K HN 0.209 nan 8.250 nan 0.000 0.442 307 D N 0.552 120.976 120.400 0.040 0.000 2.144 307 D HA -0.115 4.525 4.640 0.000 0.000 0.200 307 D C 1.817 178.140 176.300 0.038 0.000 0.978 307 D CA 1.198 55.212 54.000 0.023 0.000 0.833 307 D CB -0.116 40.684 40.800 -0.000 0.000 0.961 307 D HN 0.213 nan 8.370 nan 0.000 0.470 308 A N 0.784 123.648 122.820 0.073 0.000 1.898 308 A HA -0.167 4.153 4.320 0.000 0.000 0.216 308 A C 2.129 179.834 177.584 0.202 0.000 1.181 308 A CA 1.529 53.649 52.037 0.139 0.000 0.620 308 A CB -0.486 18.621 19.000 0.179 0.000 0.819 308 A HN 0.092 nan 8.150 nan 0.000 0.442 309 E N -0.245 120.077 120.200 0.204 0.000 2.160 309 E HA -0.127 4.223 4.350 0.000 0.000 0.195 309 E C 1.776 178.582 176.600 0.342 0.000 0.991 309 E CA 1.410 57.998 56.400 0.313 0.000 0.810 309 E CB -0.227 29.600 29.700 0.212 0.000 0.742 309 E HN 0.313 nan 8.360 nan 0.000 0.466 310 V N 0.901 120.930 119.914 0.192 0.000 2.273 310 V HA -0.178 3.942 4.120 0.000 0.000 0.242 310 V C 2.262 178.441 176.094 0.142 0.000 1.035 310 V CA 1.713 64.103 62.300 0.150 0.000 1.013 310 V CB -0.633 31.234 31.823 0.074 0.000 0.652 310 V HN 0.484 nan 8.190 nan 0.000 0.452 311 L N -0.689 120.591 121.223 0.094 0.000 2.552 311 L HA 0.216 4.556 4.340 0.000 0.000 0.227 311 L C 2.134 179.096 176.870 0.154 0.000 1.146 311 L CA 1.493 56.377 54.840 0.073 0.000 0.858 311 L CB -0.800 41.240 42.059 -0.032 0.000 0.969 311 L HN 0.230 nan 8.230 nan 0.000 0.451 312 A N -0.134 122.785 122.820 0.165 0.000 1.975 312 A HA -0.021 4.299 4.320 0.000 0.000 0.215 312 A C 1.479 178.890 177.584 -0.288 0.000 1.170 312 A CA 0.741 52.764 52.037 -0.024 0.000 0.656 312 A CB -0.532 18.359 19.000 -0.182 0.000 0.821 312 A HN 0.568 nan 8.150 nan 0.000 0.449 313 Y N 0.527 120.879 120.300 0.087 0.000 2.555 313 Y HA 0.171 4.721 4.550 0.000 0.000 0.259 313 Y C 0.569 176.497 175.900 0.048 0.000 1.179 313 Y CA 0.405 58.537 58.100 0.054 0.000 1.230 313 Y CB 0.440 38.932 38.460 0.054 0.000 1.146 313 Y HN 0.249 nan 8.280 nan 0.000 0.526 314 T N -2.961 111.677 114.554 0.140 0.000 2.963 314 T HA 0.283 4.633 4.350 0.000 0.000 0.343 314 T C -2.357 172.382 174.700 0.066 0.000 1.146 314 T CA -2.567 59.591 62.100 0.096 0.000 1.016 314 T CB 1.689 70.605 68.868 0.080 0.000 1.046 314 T HN -0.185 nan 8.240 nan 0.000 0.496 315 P HA -0.227 nan 4.420 nan 0.000 0.216 315 P C 2.017 179.345 177.300 0.047 0.000 1.157 315 P CA 1.604 64.723 63.100 0.033 0.000 0.880 315 P CB 0.011 31.725 31.700 0.023 0.000 0.791 316 S N -0.731 114.997 115.700 0.047 0.000 2.370 316 S HA -0.151 4.319 4.470 0.000 0.000 0.226 316 S C 1.982 176.628 174.600 0.078 0.000 1.033 316 S CA 1.252 59.484 58.200 0.054 0.000 1.011 316 S CB -1.692 61.527 63.200 0.032 0.000 0.852 316 S HN 0.079 nan 8.310 nan 0.000 0.457 317 L N 1.294 122.554 121.223 0.061 0.000 2.109 317 L HA 0.021 4.361 4.340 0.000 0.000 0.207 317 L C 3.220 180.164 176.870 0.123 0.000 1.086 317 L CA 1.046 55.925 54.840 0.065 0.000 0.760 317 L CB -0.957 41.119 42.059 0.028 0.000 0.910 317 L HN 0.460 nan 8.230 nan 0.000 0.437 318 A N 0.574 123.466 122.820 0.120 0.000 1.877 318 A HA -0.220 4.100 4.320 0.000 0.000 0.216 318 A C 2.363 180.040 177.584 0.155 0.000 1.186 318 A CA 1.565 53.704 52.037 0.170 0.000 0.620 318 A CB -0.514 18.569 19.000 0.139 0.000 0.822 318 A HN 0.328 nan 8.150 nan 0.000 0.443 319 R N -2.098 118.472 120.500 0.117 0.000 2.127 319 R HA -0.136 4.204 4.340 0.000 0.000 0.238 319 R C 1.956 178.322 176.300 0.111 0.000 1.134 319 R CA 1.586 57.740 56.100 0.090 0.000 0.975 319 R CB -0.475 29.869 30.300 0.073 0.000 0.865 319 R HN 0.606 nan 8.270 nan 0.000 0.447 320 F N 1.117 121.077 119.950 0.016 0.000 2.098 320 F HA -0.100 4.427 4.527 0.000 0.000 0.294 320 F C 2.125 177.930 175.800 0.008 0.000 1.107 320 F CA 1.230 59.235 58.000 0.009 0.000 1.234 320 F CB -0.149 38.854 39.000 0.005 0.000 1.002 320 F HN -0.106 nan 8.300 nan 0.000 0.472 321 L N 0.088 121.442 121.223 0.218 0.000 2.012 321 L HA -0.272 4.068 4.340 0.000 0.000 0.210 321 L C 1.936 178.830 176.870 0.040 0.000 1.073 321 L CA 1.779 56.681 54.840 0.102 0.000 0.748 321 L CB -0.744 41.331 42.059 0.026 0.000 0.891 321 L HN 0.146 nan 8.230 nan 0.000 0.431 322 D N -0.561 119.884 120.400 0.075 0.000 2.265 322 D HA -0.214 4.426 4.640 0.000 0.000 0.208 322 D C 2.164 178.453 176.300 -0.019 0.000 0.977 322 D CA 1.068 55.101 54.000 0.055 0.000 0.871 322 D CB -0.022 40.808 40.800 0.051 0.000 0.925 322 D HN 0.529 nan 8.370 nan 0.000 0.485 323 Q N -0.486 119.263 119.800 -0.085 0.000 2.302 323 Q HA 0.194 4.534 4.340 0.000 0.000 0.202 323 Q C 1.944 177.852 176.000 -0.152 0.000 0.936 323 Q CA 0.751 56.472 55.803 -0.137 0.000 0.886 323 Q CB 0.314 28.925 28.738 -0.213 0.000 0.986 323 Q HN 0.196 nan 8.270 nan 0.000 0.487 324 A N 0.548 123.268 122.820 -0.167 0.000 2.030 324 A HA 0.048 4.368 4.320 0.000 0.000 0.215 324 A C 1.979 179.531 177.584 -0.054 0.000 1.164 324 A CA 0.234 52.192 52.037 -0.131 0.000 0.697 324 A CB -0.241 18.680 19.000 -0.132 0.000 0.827 324 A HN 0.189 nan 8.150 nan 0.000 0.457 325 L N -0.139 121.069 121.223 -0.026 0.000 1.994 325 L HA -0.115 4.225 4.340 0.000 0.000 0.208 325 L C -0.533 176.335 176.870 -0.004 0.000 1.071 325 L CA 1.458 56.299 54.840 0.002 0.000 0.745 325 L CB -1.383 40.696 42.059 0.034 0.000 0.892 325 L HN 0.226 nan 8.230 nan 0.000 0.431 326 P HA -0.082 nan 4.420 nan 0.000 0.228 326 P C -0.062 177.226 177.300 -0.019 0.000 1.151 326 P CA 0.974 64.066 63.100 -0.013 0.000 0.770 326 P CB -0.018 31.670 31.700 -0.020 0.000 0.786 327 L N -0.561 120.646 121.223 -0.027 0.000 2.278 327 L HA 0.249 4.589 4.340 0.000 0.000 0.287 327 L C 1.953 178.812 176.870 -0.019 0.000 1.072 327 L CA -0.446 54.377 54.840 -0.028 0.000 0.819 327 L CB 0.462 42.496 42.059 -0.041 0.000 1.176 327 L HN 0.012 nan 8.230 nan 0.000 0.435 328 G N 4.269 113.060 108.800 -0.015 0.000 2.657 328 G HA2 -0.233 3.727 3.960 0.000 0.000 0.224 328 G HA3 -0.233 3.727 3.960 0.000 0.000 0.224 328 G C 1.092 175.987 174.900 -0.008 0.000 1.086 328 G CA 0.278 45.372 45.100 -0.010 0.000 0.730 328 G HN 0.537 nan 8.290 nan 0.000 0.602 329 L N 0.421 121.636 121.223 -0.013 0.000 2.737 329 L HA 0.544 4.884 4.340 0.000 0.000 0.236 329 L C 0.602 177.467 176.870 -0.009 0.000 1.219 329 L CA 0.397 55.229 54.840 -0.013 0.000 1.021 329 L CB -0.824 41.222 42.059 -0.021 0.000 1.291 329 L HN 0.251 nan 8.230 nan 0.000 0.470 330 A N -0.649 122.172 122.820 0.001 0.000 2.485 330 A HA 0.296 4.616 4.320 0.000 0.000 0.285 330 A C -0.002 177.597 177.584 0.026 0.000 1.045 330 A CA -0.394 51.650 52.037 0.012 0.000 0.792 330 A CB 1.016 20.022 19.000 0.009 0.000 1.307 330 A HN 0.103 nan 8.150 nan 0.000 0.406 331 S N 3.560 119.284 115.700 0.040 0.000 2.596 331 S HA 0.177 4.647 4.470 0.000 0.000 0.298 331 S C -1.016 173.615 174.600 0.051 0.000 1.255 331 S CA -0.171 58.058 58.200 0.048 0.000 1.083 331 S CB 0.288 63.526 63.200 0.064 0.000 0.837 331 S HN 0.453 nan 8.310 nan 0.000 0.499 332 P HA -0.174 nan 4.420 nan 0.000 0.217 332 P C 1.522 178.837 177.300 0.025 0.000 1.151 332 P CA 1.098 64.213 63.100 0.024 0.000 0.849 332 P CB 0.119 31.834 31.700 0.026 0.000 0.787 333 Q N -0.168 119.658 119.800 0.044 0.000 2.046 333 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 333 Q C 2.109 178.166 176.000 0.096 0.000 0.975 333 Q CA 2.060 57.894 55.803 0.053 0.000 0.836 333 Q CB -1.371 27.401 28.738 0.057 0.000 0.896 333 Q HN 0.110 nan 8.270 nan 0.000 0.428 334 A N 0.401 123.304 122.820 0.138 0.000 1.883 334 A HA -0.182 4.138 4.320 0.000 0.000 0.217 334 A C 2.181 179.932 177.584 0.279 0.000 1.186 334 A CA 1.595 53.781 52.037 0.248 0.000 0.624 334 A CB -0.968 18.174 19.000 0.236 0.000 0.822 334 A HN 0.467 nan 8.150 nan 0.000 0.444 335 L N -0.865 120.452 121.223 0.157 0.000 1.990 335 L HA -0.282 4.058 4.340 0.000 0.000 0.213 335 L C 3.173 180.123 176.870 0.134 0.000 1.072 335 L CA 1.332 56.255 54.840 0.138 0.000 0.755 335 L CB -0.686 41.419 42.059 0.078 0.000 0.889 335 L HN 0.482 nan 8.230 nan 0.000 0.432 336 A N 0.331 123.189 122.820 0.064 0.000 1.873 336 A HA -0.268 4.052 4.320 0.000 0.000 0.218 336 A C 2.017 179.618 177.584 0.029 0.000 1.193 336 A CA 2.237 54.280 52.037 0.010 0.000 0.629 336 A CB -0.731 18.249 19.000 -0.033 0.000 0.826 336 A HN 0.491 nan 8.150 nan 0.000 0.447 337 N N -0.710 118.022 118.700 0.053 0.000 2.007 337 N HA -0.226 4.514 4.740 0.000 0.000 0.197 337 N C 1.454 176.909 175.510 -0.091 0.000 1.050 337 N CA 1.880 54.906 53.050 -0.041 0.000 0.856 337 N CB -0.823 37.625 38.487 -0.064 0.000 1.050 337 N HN 0.751 nan 8.380 nan 0.000 0.423 338 W N 1.558 122.818 121.300 -0.067 0.000 2.392 338 W HA 0.111 4.771 4.660 0.000 0.000 0.279 338 W C 2.344 178.812 176.519 -0.085 0.000 1.225 338 W CA 0.091 57.382 57.345 -0.091 0.000 1.233 338 W CB -0.606 28.799 29.460 -0.092 0.000 1.122 338 W HN 0.071 nan 8.180 nan 0.000 0.561 339 L N -0.393 120.907 121.223 0.127 0.000 2.007 339 L HA -0.153 4.187 4.340 0.000 0.000 0.205 339 L C 2.151 178.997 176.870 -0.040 0.000 1.073 339 L CA 1.393 56.240 54.840 0.012 0.000 0.744 339 L CB -0.736 41.327 42.059 0.007 0.000 0.898 339 L HN -0.040 nan 8.230 nan 0.000 0.435 340 L N -0.677 120.523 121.223 -0.039 0.000 2.265 340 L HA -0.176 4.165 4.340 0.000 0.000 0.215 340 L C 2.115 178.940 176.870 -0.075 0.000 1.117 340 L CA 0.923 55.731 54.840 -0.054 0.000 0.782 340 L CB -0.544 41.487 42.059 -0.047 0.000 0.914 340 L HN 0.350 nan 8.230 nan 0.000 0.441 341 A N -0.110 122.651 122.820 -0.099 0.000 2.213 341 A HA 0.016 4.336 4.320 0.000 0.000 0.220 341 A C 1.625 179.137 177.584 -0.121 0.000 2.232 341 A CA 0.481 52.439 52.037 -0.133 0.000 1.017 341 A CB -0.656 18.224 19.000 -0.200 0.000 1.372 341 A HN 0.205 nan 8.150 nan 0.000 0.614 342 D N 0.041 120.352 120.400 -0.149 0.000 2.123 342 D HA -0.111 4.529 4.640 0.000 0.000 0.196 342 D C 1.796 178.083 176.300 -0.022 0.000 0.992 342 D CA 1.702 55.647 54.000 -0.091 0.000 0.833 342 D CB -0.069 40.689 40.800 -0.071 0.000 0.954 342 D HN 0.146 nan 8.370 nan 0.000 0.455 343 V N 0.763 120.671 119.914 -0.010 0.000 2.323 343 V HA -0.168 3.952 4.120 0.000 0.000 0.244 343 V C 2.364 178.426 176.094 -0.054 0.000 1.041 343 V CA 1.616 63.896 62.300 -0.034 0.000 1.025 343 V CB -0.792 30.983 31.823 -0.080 0.000 0.656 343 V HN 0.248 nan 8.190 nan 0.000 0.451 344 A N 0.873 123.656 122.820 -0.061 0.000 1.859 344 A HA -0.178 4.142 4.320 0.000 0.000 0.217 344 A C 2.457 180.037 177.584 -0.008 0.000 1.198 344 A CA 2.278 54.289 52.037 -0.044 0.000 0.629 344 A CB -1.542 17.427 19.000 -0.051 0.000 0.830 344 A HN 0.533 nan 8.150 nan 0.000 0.446 345 G N -0.632 108.149 108.800 -0.031 0.000 2.469 345 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 345 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 345 G C 1.455 176.373 174.900 0.031 0.000 1.136 345 G CA 1.081 46.172 45.100 -0.016 0.000 0.759 345 G HN 0.367 nan 8.290 nan 0.000 0.562 346 L N 0.121 121.348 121.223 0.008 0.000 2.056 346 L HA 0.100 4.440 4.340 0.000 0.000 0.207 346 L C 2.892 179.772 176.870 0.017 0.000 1.078 346 L CA 1.327 56.174 54.840 0.011 0.000 0.749 346 L CB -0.703 41.358 42.059 0.002 0.000 0.901 346 L HN 0.259 nan 8.230 nan 0.000 0.433 347 L N -1.393 119.838 121.223 0.012 0.000 2.027 347 L HA -0.238 4.102 4.340 0.000 0.000 0.206 347 L C 2.651 179.535 176.870 0.023 0.000 1.074 347 L CA 1.073 55.915 54.840 0.003 0.000 0.745 347 L CB -0.925 41.125 42.059 -0.015 0.000 0.898 347 L HN 0.361 nan 8.230 nan 0.000 0.433 348 H N 0.556 119.604 119.070 -0.037 0.000 2.422 348 H HA -0.231 4.325 4.556 0.000 0.000 0.298 348 H C 2.081 177.394 175.328 -0.026 0.000 1.098 348 H CA 1.994 58.023 56.048 -0.031 0.000 1.315 348 H CB 0.304 30.046 29.762 -0.032 0.000 1.382 348 H HN 0.475 nan 8.280 nan 0.000 0.523 349 E N 0.788 121.040 120.200 0.086 0.000 2.107 349 E HA -0.133 4.217 4.350 0.000 0.000 0.191 349 E C 1.955 178.544 176.600 -0.019 0.000 0.982 349 E CA 0.811 57.236 56.400 0.042 0.000 0.809 349 E CB 0.050 29.777 29.700 0.044 0.000 0.756 349 E HN 0.602 nan 8.360 nan 0.000 0.459 350 R N -0.574 119.911 120.500 -0.025 0.000 2.427 350 R HA 0.251 4.591 4.340 0.000 0.000 0.262 350 R C 0.669 176.937 176.300 -0.054 0.000 0.943 350 R CA 0.433 56.513 56.100 -0.033 0.000 1.081 350 R CB 0.142 30.431 30.300 -0.018 0.000 1.166 350 R HN 0.095 nan 8.270 nan 0.000 0.534 351 G N 1.957 110.703 108.800 -0.090 0.000 2.370 351 G HA2 -0.246 3.714 3.960 0.000 0.000 0.293 351 G HA3 -0.246 3.714 3.960 0.000 0.000 0.293 351 G C -0.493 174.364 174.900 -0.072 0.000 0.992 351 G CA 0.372 45.406 45.100 -0.111 0.000 1.247 351 G HN 0.312 nan 8.290 nan 0.000 0.505 352 L N -0.436 120.753 121.223 -0.057 0.000 2.422 352 L HA 0.579 4.919 4.340 0.000 0.000 0.264 352 L C 0.958 177.806 176.870 -0.037 0.000 0.984 352 L CA -1.343 53.473 54.840 -0.041 0.000 0.819 352 L CB 1.800 43.841 42.059 -0.029 0.000 1.330 352 L HN 0.260 nan 8.230 nan 0.000 0.410 353 R N 0.907 121.387 120.500 -0.033 0.000 2.822 353 R HA 0.145 4.485 4.340 0.000 0.000 0.277 353 R C 0.976 177.260 176.300 -0.028 0.000 1.102 353 R CA -0.586 55.497 56.100 -0.028 0.000 1.207 353 R CB 0.521 30.807 30.300 -0.023 0.000 1.139 353 R HN 0.511 nan 8.270 nan 0.000 0.557 354 L N 1.227 122.432 121.223 -0.031 0.000 2.093 354 L HA -0.039 4.301 4.340 0.000 0.000 0.208 354 L C 0.460 177.335 176.870 0.009 0.000 1.085 354 L CA 1.776 56.588 54.840 -0.045 0.000 0.755 354 L CB -0.485 41.532 42.059 -0.070 0.000 0.904 354 L HN 0.621 nan 8.230 nan 0.000 0.435 355 E N 0.132 120.345 120.200 0.022 0.000 2.435 355 E HA -0.095 4.255 4.350 0.000 0.000 0.254 355 E C 0.487 177.100 176.600 0.021 0.000 1.289 355 E CA 0.414 56.835 56.400 0.034 0.000 0.983 355 E CB 0.238 29.953 29.700 0.025 0.000 1.010 355 E HN 0.327 nan 8.360 nan 0.000 0.509 356 E N -2.023 118.190 120.200 0.022 0.000 2.670 356 E HA -0.276 4.074 4.350 0.000 0.000 0.257 356 E C -0.381 176.228 176.600 0.015 0.000 1.186 356 E CA 1.447 57.856 56.400 0.015 0.000 0.734 356 E CB -2.336 27.368 29.700 0.005 0.000 1.325 356 E HN 0.309 nan 8.360 nan 0.000 0.426 357 T N -0.654 113.914 114.554 0.024 0.000 2.920 357 T HA 0.588 4.938 4.350 0.000 0.000 0.292 357 T C 1.041 175.761 174.700 0.033 0.000 1.093 357 T CA -0.273 61.841 62.100 0.022 0.000 0.944 357 T CB 0.748 69.627 68.868 0.018 0.000 1.605 357 T HN 0.251 nan 8.240 nan 0.000 0.590 358 R N -0.362 120.159 120.500 0.035 0.000 2.509 358 R HA 0.344 4.684 4.340 0.000 0.000 0.297 358 R C 0.238 176.569 176.300 0.052 0.000 0.951 358 R CA -0.137 55.985 56.100 0.036 0.000 1.103 358 R CB 0.028 30.343 30.300 0.024 0.000 1.283 358 R HN 0.472 nan 8.270 nan 0.000 0.534 359 L N 0.007 121.276 121.223 0.077 0.000 2.334 359 L HA 0.608 4.948 4.340 0.000 0.000 0.277 359 L C -0.083 176.896 176.870 0.182 0.000 1.075 359 L CA -0.698 54.210 54.840 0.115 0.000 0.804 359 L CB 1.634 43.764 42.059 0.118 0.000 1.174 359 L HN -0.075 nan 8.230 nan 0.000 0.438 360 S N 1.271 117.053 115.700 0.137 0.000 2.537 360 S HA 0.593 5.063 4.470 0.000 0.000 0.301 360 S C -2.014 172.585 174.600 -0.002 0.000 1.092 360 S CA -1.388 56.849 58.200 0.062 0.000 1.048 360 S CB 1.654 64.852 63.200 -0.004 0.000 1.053 360 S HN 0.599 nan 8.310 nan 0.000 0.501 361 P HA -0.201 nan 4.420 nan 0.000 0.217 361 P C 1.402 178.579 177.300 -0.206 0.000 1.151 361 P CA 1.455 64.155 63.100 -0.667 0.000 0.849 361 P CB 0.102 31.337 31.700 -0.774 0.000 0.787 362 E N -0.523 119.594 120.200 -0.139 0.000 2.023 362 E HA -0.185 4.165 4.350 0.000 0.000 0.196 362 E C 2.246 178.828 176.600 -0.030 0.000 1.003 362 E CA 1.656 58.013 56.400 -0.072 0.000 0.809 362 E CB -1.073 28.592 29.700 -0.058 0.000 0.755 362 E HN 0.133 nan 8.360 nan 0.000 0.449 363 G N 1.657 110.455 108.800 -0.004 0.000 2.529 363 G HA2 -0.322 3.638 3.960 0.000 0.000 0.219 363 G HA3 -0.322 3.638 3.960 0.000 0.000 0.219 363 G C 1.521 176.433 174.900 0.020 0.000 1.177 363 G CA 1.193 46.302 45.100 0.014 0.000 0.773 363 G HN 0.336 nan 8.290 nan 0.000 0.573 364 L N 1.552 122.823 121.223 0.080 0.000 1.989 364 L HA 0.047 4.387 4.340 0.000 0.000 0.211 364 L C 3.136 180.006 176.870 -0.000 0.000 1.071 364 L CA 2.495 57.383 54.840 0.080 0.000 0.749 364 L CB -1.061 41.149 42.059 0.253 0.000 0.890 364 L HN 0.277 nan 8.230 nan 0.000 0.431 365 A N -0.406 122.421 122.820 0.012 0.000 1.917 365 A HA -0.281 4.039 4.320 0.000 0.000 0.219 365 A C 2.394 179.945 177.584 -0.055 0.000 1.182 365 A CA 2.130 54.153 52.037 -0.024 0.000 0.633 365 A CB -0.641 18.345 19.000 -0.024 0.000 0.819 365 A HN 0.560 nan 8.150 nan 0.000 0.448 366 R N -0.946 119.526 120.500 -0.047 0.000 2.094 366 R HA -0.141 4.199 4.340 0.000 0.000 0.239 366 R C 2.264 178.516 176.300 -0.081 0.000 1.137 366 R CA 1.661 57.730 56.100 -0.052 0.000 0.943 366 R CB -0.688 29.589 30.300 -0.038 0.000 0.850 366 R HN 0.584 nan 8.270 nan 0.000 0.433 367 L N 0.708 121.867 121.223 -0.107 0.000 1.990 367 L HA -0.233 4.107 4.340 0.000 0.000 0.213 367 L C 2.278 178.985 176.870 -0.271 0.000 1.072 367 L CA 1.469 56.205 54.840 -0.173 0.000 0.755 367 L CB -0.259 41.682 42.059 -0.197 0.000 0.889 367 L HN 0.073 nan 8.230 nan 0.000 0.432 368 V N -0.026 119.685 119.914 -0.339 0.000 2.392 368 V HA -0.253 3.867 4.120 0.000 0.000 0.249 368 V C 2.616 178.619 176.094 -0.151 0.000 1.059 368 V CA 1.855 63.898 62.300 -0.428 0.000 1.051 368 V CB -1.473 30.146 31.823 -0.341 0.000 0.658 368 V HN 0.677 nan 8.190 nan 0.000 0.455 369 G N -0.007 108.738 108.800 -0.093 0.000 2.440 369 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 369 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 369 G C 1.548 176.430 174.900 -0.030 0.000 1.154 369 G CA 0.946 46.021 45.100 -0.041 0.000 0.767 369 G HN 0.491 nan 8.290 nan 0.000 0.552 370 L N -0.800 120.399 121.223 -0.040 0.000 2.191 370 L HA 0.014 4.354 4.340 0.000 0.000 0.212 370 L C 2.513 179.391 176.870 0.014 0.000 1.103 370 L CA 0.758 55.585 54.840 -0.021 0.000 0.769 370 L CB -0.359 41.684 42.059 -0.027 0.000 0.908 370 L HN 0.265 nan 8.230 nan 0.000 0.438 371 F N 0.841 120.707 119.950 -0.140 0.000 2.293 371 F HA -0.083 4.444 4.527 0.000 0.000 0.297 371 F C 2.301 178.095 175.800 -0.009 0.000 1.089 371 F CA 1.064 59.014 58.000 -0.082 0.000 1.377 371 F CB -0.007 38.894 39.000 -0.166 0.000 1.051 371 F HN 0.040 nan 8.300 nan 0.000 0.511 372 E N 0.686 120.845 120.200 -0.068 0.000 2.015 372 E HA -0.146 4.204 4.350 0.000 0.000 0.191 372 E C 0.478 176.990 176.600 -0.146 0.000 0.991 372 E CA 0.824 57.155 56.400 -0.116 0.000 0.802 372 E CB -0.253 29.443 29.700 -0.007 0.000 0.759 372 E HN 0.359 nan 8.360 nan 0.000 0.447 373 R N 1.085 121.529 120.500 -0.092 0.000 2.347 373 R HA 0.266 4.606 4.340 0.000 0.000 0.304 373 R C 0.461 176.696 176.300 -0.108 0.000 1.072 373 R CA 0.026 56.076 56.100 -0.084 0.000 0.980 373 R CB 0.379 30.648 30.300 -0.050 0.000 0.986 373 R HN 0.001 nan 8.270 nan 0.000 0.448 374 G N 2.493 111.222 108.800 -0.117 0.000 2.734 374 G HA2 -0.051 3.909 3.960 0.000 0.000 0.287 374 G HA3 -0.051 3.909 3.960 0.000 0.000 0.287 374 G C 0.186 175.053 174.900 -0.055 0.000 0.728 374 G CA -0.239 44.792 45.100 -0.114 0.000 1.999 374 G HN 0.648 nan 8.290 nan 0.000 0.535 375 E N 0.485 120.664 120.200 -0.035 0.000 2.490 375 E HA 0.130 4.480 4.350 0.000 0.000 0.209 375 E C 0.019 176.627 176.600 0.013 0.000 0.971 375 E CA 0.271 56.664 56.400 -0.011 0.000 0.988 375 E CB 1.459 31.151 29.700 -0.013 0.000 1.029 375 E HN 0.292 nan 8.360 nan 0.000 0.496 376 V N 1.574 121.510 119.914 0.037 0.000 2.711 376 V HA 0.150 4.270 4.120 0.000 0.000 0.304 376 V C 0.103 176.300 176.094 0.171 0.000 1.097 376 V CA -0.897 61.456 62.300 0.088 0.000 0.906 376 V CB 1.908 33.783 31.823 0.088 0.000 1.015 376 V HN 0.151 nan 8.190 nan 0.000 0.427 377 T N 0.744 115.398 114.554 0.167 0.000 2.813 377 T HA 0.187 4.537 4.350 0.000 0.000 0.297 377 T C 1.591 176.528 174.700 0.395 0.000 1.036 377 T CA 0.282 62.525 62.100 0.239 0.000 1.044 377 T CB 1.213 70.171 68.868 0.151 0.000 0.993 377 T HN 1.004 nan 8.240 nan 0.000 0.535 378 S N 1.087 117.112 115.700 0.541 0.000 2.365 378 S HA -0.275 4.195 4.470 0.000 0.000 0.225 378 S C 2.048 176.785 174.600 0.228 0.000 1.039 378 S CA 1.154 59.604 58.200 0.416 0.000 1.033 378 S CB -0.750 62.630 63.200 0.300 0.000 0.887 378 S HN 0.812 nan 8.310 nan 0.000 0.447 379 R N 0.770 121.369 120.500 0.166 0.000 2.096 379 R HA -0.046 4.294 4.340 0.000 0.000 0.235 379 R C 2.063 178.424 176.300 0.101 0.000 1.127 379 R CA 1.620 57.782 56.100 0.103 0.000 0.968 379 R CB -0.477 29.869 30.300 0.076 0.000 0.861 379 R HN 0.460 nan 8.270 nan 0.000 0.440 380 V N 0.768 120.751 119.914 0.116 0.000 2.379 380 V HA -0.120 4.000 4.120 0.000 0.000 0.245 380 V C 2.504 178.647 176.094 0.082 0.000 1.044 380 V CA 1.650 64.003 62.300 0.087 0.000 1.036 380 V CB -0.575 31.296 31.823 0.081 0.000 0.664 380 V HN 0.476 nan 8.190 nan 0.000 0.453 381 A N 0.097 122.984 122.820 0.111 0.000 1.902 381 A HA -0.232 4.088 4.320 0.000 0.000 0.217 381 A C 2.288 179.928 177.584 0.093 0.000 1.181 381 A CA 1.934 53.996 52.037 0.040 0.000 0.623 381 A CB -0.430 18.524 19.000 -0.076 0.000 0.818 381 A HN 0.532 nan 8.150 nan 0.000 0.443 382 K N 0.376 120.890 120.400 0.191 0.000 2.147 382 K HA -0.119 4.201 4.320 0.000 0.000 0.205 382 K C 2.346 179.000 176.600 0.089 0.000 1.049 382 K CA 1.569 57.962 56.287 0.177 0.000 0.936 382 K CB -0.195 32.371 32.500 0.111 0.000 0.722 382 K HN 0.684 nan 8.250 nan 0.000 0.446 383 S N 1.085 116.825 115.700 0.067 0.000 2.406 383 S HA -0.039 4.431 4.470 0.000 0.000 0.228 383 S C 1.988 176.608 174.600 0.033 0.000 1.020 383 S CA 0.622 58.848 58.200 0.043 0.000 0.965 383 S CB -0.388 62.834 63.200 0.037 0.000 0.798 383 S HN 0.169 nan 8.310 nan 0.000 0.488 384 L N 0.668 121.910 121.223 0.031 0.000 2.179 384 L HA 0.130 4.470 4.340 0.000 0.000 0.208 384 L C 2.581 179.459 176.870 0.014 0.000 1.096 384 L CA 0.553 55.402 54.840 0.015 0.000 0.779 384 L CB -0.581 41.479 42.059 0.002 0.000 0.922 384 L HN 0.306 nan 8.230 nan 0.000 0.443 385 L N 0.587 121.825 121.223 0.026 0.000 2.010 385 L HA -0.236 4.104 4.340 0.000 0.000 0.219 385 L C -0.201 176.683 176.870 0.023 0.000 1.077 385 L CA 2.125 56.983 54.840 0.030 0.000 0.773 385 L CB -1.198 40.905 42.059 0.073 0.000 0.892 385 L HN 0.201 nan 8.230 nan 0.000 0.436 386 P HA -0.185 nan 4.420 nan 0.000 0.216 386 P C 1.139 178.446 177.300 0.013 0.000 1.153 386 P CA 1.388 64.497 63.100 0.016 0.000 0.858 386 P CB 0.075 31.784 31.700 0.015 0.000 0.789 387 E N -0.900 119.307 120.200 0.012 0.000 2.106 387 E HA -0.096 4.254 4.350 0.000 0.000 0.192 387 E C 1.985 178.591 176.600 0.010 0.000 0.984 387 E CA 0.724 57.130 56.400 0.010 0.000 0.806 387 E CB -1.203 28.502 29.700 0.008 0.000 0.750 387 E HN -0.019 nan 8.360 nan 0.000 0.458 388 V N 0.724 120.644 119.914 0.010 0.000 2.490 388 V HA -0.195 3.925 4.120 0.000 0.000 0.250 388 V C 2.098 178.206 176.094 0.023 0.000 1.061 388 V CA 1.230 63.537 62.300 0.012 0.000 1.064 388 V CB -0.374 31.452 31.823 0.005 0.000 0.670 388 V HN 0.253 nan 8.190 nan 0.000 0.461 389 L N 0.156 121.391 121.223 0.020 0.000 2.549 389 L HA -0.061 4.279 4.340 0.000 0.000 0.230 389 L C 1.646 178.529 176.870 0.021 0.000 1.162 389 L CA 1.711 56.563 54.840 0.020 0.000 0.834 389 L CB -0.468 41.596 42.059 0.009 0.000 0.947 389 L HN 0.396 nan 8.230 nan 0.000 0.452 390 E N -1.370 118.841 120.200 0.019 0.000 2.624 390 E HA 0.356 4.706 4.350 0.000 0.000 0.210 390 E C 0.934 177.544 176.600 0.017 0.000 0.997 390 E CA 0.440 56.850 56.400 0.016 0.000 0.999 390 E CB 0.479 30.186 29.700 0.011 0.000 1.040 390 E HN 0.353 nan 8.360 nan 0.000 0.469 391 G N 2.214 111.027 108.800 0.021 0.000 2.138 391 G HA2 -0.210 3.750 3.960 0.000 0.000 0.193 391 G HA3 -0.210 3.750 3.960 0.000 0.000 0.193 391 G C -0.065 174.842 174.900 0.013 0.000 0.998 391 G CA -0.213 44.899 45.100 0.019 0.000 0.668 391 G HN 0.196 nan 8.290 nan 0.000 0.516 392 Q N 0.792 120.598 119.800 0.011 0.000 2.342 392 Q HA 0.637 4.977 4.340 0.000 0.000 0.267 392 Q C -1.426 174.575 176.000 0.002 0.000 1.038 392 Q CA -0.925 54.881 55.803 0.005 0.000 0.832 392 Q CB 2.166 30.907 28.738 0.003 0.000 1.323 392 Q HN 0.150 nan 8.270 nan 0.000 0.448 393 D N 3.023 123.422 120.400 -0.002 0.000 2.304 393 D HA 0.313 4.953 4.640 0.000 0.000 0.247 393 D C -2.192 174.101 176.300 -0.011 0.000 1.089 393 D CA -1.435 52.560 54.000 -0.008 0.000 0.910 393 D CB 0.570 41.364 40.800 -0.011 0.000 1.199 393 D HN 0.272 nan 8.370 nan 0.000 0.426 394 P HA 0.068 nan 4.420 nan 0.000 0.260 394 P C -0.387 176.905 177.300 -0.014 0.000 1.185 394 P CA 0.567 63.656 63.100 -0.019 0.000 0.763 394 P CB 0.673 32.354 31.700 -0.032 0.000 0.776 395 E N 0.850 121.045 120.200 -0.008 0.000 2.456 395 E HA 0.687 5.037 4.350 0.000 0.000 0.278 395 E C -0.870 175.729 176.600 -0.003 0.000 1.034 395 E CA -1.159 55.237 56.400 -0.006 0.000 0.846 395 E CB 1.731 31.428 29.700 -0.005 0.000 1.460 395 E HN 0.344 nan 8.360 nan 0.000 0.463 659 ? N 0.000 9999.000 9999.000 0.002 0.000 0.000 659 ? HA 0.000 9999.000 9999.000 0.000 0.000 0.000 659 ? CA 0.000 9999.000 9999.000 0.002 0.000 0.000 659 ? CB 0.000 9999.000 9999.000 0.002 0.000 0.000 659 ? HN 0.000 nan 9999.000 nan 0.000 0.000