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 3iyd_1_A DATA FIRST_RESID 2 DATA SEQUENCE QGSVTEFLKP RLVDIEQVSS THAKVTLEPL ERGFGHTLGN ALRRILLSSM DATA SEQUENCE PGCAVTEVEI DGVLHEYSTK EGVQEDILEI LLNLKGLAVR VQGKDEVILT DATA SEQUENCE LNKSGIGPVT AADITHDGDV EIVKPQHVIC HLTDENASIS MRIKVQRGRG DATA SEQUENCE YVPASTRIXX XXXERPIGRL LVDACYSPVE RIAYNVEAAR VEQRTDLDKL DATA SEQUENCE VIEMETNGTI DPEEAIRRAA TILAEQLEAF VDLRDVRQPE VKEEKPEFDP DATA SEQUENCE ILLRPVDDLE LTVRSANCLK AEAIHYIGDL VQRTEVELLK TPNLGKKSLT DATA SEQUENCE EIKDVLASRG LSLGMRLENW PPASIAD 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.010 176.000 0.016 0.000 1.003 2 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 2 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 3 G N 1.570 110.379 108.800 0.015 0.000 2.539 3 G HA2 -0.215 3.745 3.960 0.000 0.000 0.230 3 G HA3 -0.215 3.745 3.960 0.000 0.000 0.230 3 G C -0.070 174.840 174.900 0.017 0.000 1.758 3 G CA 0.554 45.660 45.100 0.011 0.000 1.433 3 G HN 1.250 nan 8.290 nan 0.000 0.494 4 S N -1.268 114.445 115.700 0.023 0.000 3.454 4 S HA 0.114 4.584 4.470 0.000 0.000 0.508 4 S C -0.284 174.330 174.600 0.024 0.000 0.738 4 S CA 1.256 59.477 58.200 0.035 0.000 1.383 4 S CB -1.115 62.110 63.200 0.042 0.000 0.945 4 S HN 2.370 nan 8.310 nan 0.000 0.768 5 V N 6.563 126.485 119.914 0.014 0.000 2.791 5 V HA 0.555 4.676 4.120 0.000 0.000 0.258 5 V C 0.517 176.609 176.094 -0.003 0.000 0.875 5 V CA 1.042 63.346 62.300 0.006 0.000 0.922 5 V CB 0.583 32.405 31.823 -0.002 0.000 1.034 5 V HN 2.165 nan 8.190 nan 0.000 0.492 6 T N 1.251 115.813 114.554 0.014 0.000 3.110 6 T HA -0.218 4.133 4.350 0.000 0.000 0.445 6 T C 0.557 175.239 174.700 -0.030 0.000 0.772 6 T CA 1.640 63.748 62.100 0.012 0.000 2.271 6 T CB -1.643 67.227 68.868 0.003 0.000 1.657 6 T HN 0.866 nan 8.240 nan 0.000 0.594 7 E N -0.042 120.118 120.200 -0.066 0.000 2.276 7 E HA 0.244 4.594 4.350 0.000 0.000 0.193 7 E C 0.342 176.689 176.600 -0.421 0.000 0.983 7 E CA 0.429 56.665 56.400 -0.273 0.000 0.861 7 E CB 0.270 29.722 29.700 -0.414 0.000 0.817 7 E HN 0.762 nan 8.360 nan 0.000 0.485 8 F N 0.221 120.153 119.950 -0.030 0.000 2.518 8 F HA 0.325 4.852 4.527 0.000 0.000 0.338 8 F C 0.132 175.889 175.800 -0.072 0.000 1.065 8 F CA -1.271 56.696 58.000 -0.055 0.000 1.012 8 F CB 0.564 39.492 39.000 -0.120 0.000 1.297 8 F HN -0.229 nan 8.300 nan 0.000 0.489 9 L N 1.904 123.205 121.223 0.129 0.000 2.375 9 L HA 0.327 4.667 4.340 0.000 0.000 0.271 9 L C -0.264 176.599 176.870 -0.011 0.000 1.107 9 L CA -0.520 54.343 54.840 0.038 0.000 0.806 9 L CB 0.430 42.507 42.059 0.030 0.000 1.146 9 L HN 0.289 nan 8.230 nan 0.000 0.447 10 K N 3.099 123.488 120.400 -0.018 0.000 2.253 10 K HA 0.388 4.708 4.320 0.000 0.000 0.277 10 K C -2.377 174.200 176.600 -0.039 0.000 1.053 10 K CA -2.073 54.190 56.287 -0.039 0.000 0.892 10 K CB 0.765 33.250 32.500 -0.025 0.000 1.102 10 K HN 0.231 nan 8.250 nan 0.000 0.469 11 P HA 0.084 nan 4.420 nan 0.000 0.264 11 P C -0.551 176.732 177.300 -0.029 0.000 1.193 11 P CA 0.280 63.354 63.100 -0.043 0.000 0.763 11 P CB 0.521 32.188 31.700 -0.056 0.000 0.810 12 R N 2.162 122.650 120.500 -0.019 0.000 2.673 12 R HA 0.408 4.748 4.340 0.000 0.000 0.281 12 R C -0.865 175.428 176.300 -0.011 0.000 0.991 12 R CA -1.213 54.878 56.100 -0.014 0.000 0.896 12 R CB 1.671 31.964 30.300 -0.011 0.000 1.201 12 R HN 0.377 nan 8.270 nan 0.000 0.457 13 L N 4.565 125.782 121.223 -0.010 0.000 2.565 13 L HA 0.029 4.369 4.340 0.000 0.000 0.275 13 L C 0.682 177.549 176.870 -0.006 0.000 1.137 13 L CA 0.775 55.610 54.840 -0.008 0.000 0.915 13 L CB 1.181 43.234 42.059 -0.009 0.000 1.232 13 L HN 0.691 nan 8.230 nan 0.000 0.473 14 V N 5.263 125.175 119.914 -0.004 0.000 2.492 14 V HA 0.166 4.286 4.120 0.000 0.000 0.241 14 V C 0.165 176.259 176.094 -0.001 0.000 1.041 14 V CA 1.017 63.316 62.300 -0.002 0.000 1.057 14 V CB 0.462 32.285 31.823 0.000 0.000 0.711 14 V HN 0.934 nan 8.190 nan 0.000 0.468 15 D N -0.905 119.494 120.400 -0.002 0.000 2.836 15 D HA 0.329 4.969 4.640 0.000 0.000 0.215 15 D C -0.839 175.459 176.300 -0.003 0.000 1.255 15 D CA -0.316 53.683 54.000 -0.001 0.000 0.822 15 D CB 1.540 42.341 40.800 0.001 0.000 1.656 15 D HN 0.491 nan 8.370 nan 0.000 0.511 16 I N -0.623 119.944 120.570 -0.004 0.000 2.750 16 I HA 0.727 4.897 4.170 0.000 0.000 0.308 16 I C -0.588 175.526 176.117 -0.004 0.000 1.016 16 I CA -0.744 60.551 61.300 -0.008 0.000 1.098 16 I CB 2.173 40.166 38.000 -0.012 0.000 1.279 16 I HN 0.283 nan 8.210 nan 0.000 0.454 17 E N 3.639 123.834 120.200 -0.007 0.000 2.218 17 E HA 0.270 4.620 4.350 0.000 0.000 0.263 17 E C -1.260 175.338 176.600 -0.002 0.000 0.879 17 E CA -0.695 55.706 56.400 0.001 0.000 0.762 17 E CB 1.367 31.074 29.700 0.011 0.000 1.166 17 E HN 0.570 nan 8.360 nan 0.000 0.415 18 Q N 4.371 124.174 119.800 0.005 0.000 2.730 18 Q HA 0.099 4.439 4.340 0.000 0.000 0.244 18 Q C 0.695 176.710 176.000 0.025 0.000 1.176 18 Q CA -0.076 55.731 55.803 0.007 0.000 1.024 18 Q CB 1.345 30.084 28.738 0.003 0.000 1.215 18 Q HN 0.571 nan 8.270 nan 0.000 0.542 19 V N 0.600 120.542 119.914 0.047 0.000 2.490 19 V HA -0.100 4.020 4.120 0.000 0.000 0.250 19 V C 0.366 176.495 176.094 0.058 0.000 1.061 19 V CA 1.562 63.898 62.300 0.061 0.000 1.064 19 V CB 0.460 32.341 31.823 0.095 0.000 0.670 19 V HN 0.477 nan 8.190 nan 0.000 0.461 20 S N -1.497 114.244 115.700 0.068 0.000 2.638 20 S HA 0.361 4.831 4.470 0.000 0.000 0.274 20 S C 0.481 175.108 174.600 0.045 0.000 1.157 20 S CA 0.112 58.346 58.200 0.058 0.000 0.826 20 S CB 1.900 65.146 63.200 0.077 0.000 1.139 20 S HN 0.490 nan 8.310 nan 0.000 0.474 21 S N -0.421 115.301 115.700 0.036 0.000 2.603 21 S HA 0.035 4.505 4.470 0.000 0.000 0.220 21 S C 0.847 175.465 174.600 0.030 0.000 0.967 21 S CA 0.758 58.973 58.200 0.025 0.000 0.920 21 S CB -0.344 62.868 63.200 0.020 0.000 0.773 21 S HN 0.611 nan 8.310 nan 0.000 0.529 22 T N 0.093 114.678 114.554 0.051 0.000 3.056 22 T HA 0.185 4.536 4.350 0.000 0.000 0.243 22 T C 0.212 174.968 174.700 0.094 0.000 0.995 22 T CA 0.097 62.234 62.100 0.062 0.000 1.091 22 T CB -0.037 68.871 68.868 0.067 0.000 0.990 22 T HN 0.578 nan 8.240 nan 0.000 0.464 23 H N 0.781 119.857 119.070 0.010 0.000 2.495 23 H HA 0.746 5.302 4.556 0.000 0.000 0.348 23 H C -1.349 173.984 175.328 0.010 0.000 1.113 23 H CA -0.486 55.568 56.048 0.011 0.000 1.195 23 H CB 1.680 31.449 29.762 0.011 0.000 1.521 23 H HN 0.315 nan 8.280 nan 0.000 0.509 24 A N 3.648 126.141 122.820 -0.544 0.000 2.479 24 A HA 0.553 4.873 4.320 0.000 0.000 0.296 24 A C -0.952 176.395 177.584 -0.394 0.000 1.121 24 A CA -0.861 50.993 52.037 -0.305 0.000 0.743 24 A CB 1.482 20.385 19.000 -0.160 0.000 1.323 24 A HN 0.737 nan 8.150 nan 0.000 0.415 25 K N 1.334 121.652 120.400 -0.136 0.000 2.954 25 K HA 0.380 4.700 4.320 0.000 0.000 0.171 25 K C -0.349 176.232 176.600 -0.032 0.000 1.079 25 K CA -0.291 55.961 56.287 -0.059 0.000 0.908 25 K CB 1.046 33.569 32.500 0.038 0.000 1.142 25 K HN 0.685 nan 8.250 nan 0.000 0.613 26 V N -1.710 118.176 119.914 -0.047 0.000 3.185 26 V HA 0.541 4.661 4.120 0.000 0.000 0.305 26 V C 0.206 176.293 176.094 -0.012 0.000 1.090 26 V CA -0.028 62.256 62.300 -0.026 0.000 1.107 26 V CB 1.513 33.318 31.823 -0.030 0.000 1.061 26 V HN 0.462 nan 8.190 nan 0.000 0.480 27 T N 2.428 116.977 114.554 -0.007 0.000 3.047 27 T HA 0.506 4.857 4.350 0.000 0.000 0.340 27 T C -1.452 173.246 174.700 -0.003 0.000 1.421 27 T CA -0.631 61.468 62.100 -0.002 0.000 1.090 27 T CB 1.175 70.046 68.868 0.004 0.000 1.292 27 T HN 0.733 nan 8.240 nan 0.000 0.480 28 L N 3.356 124.577 121.223 -0.003 0.000 2.352 28 L HA 0.639 4.979 4.340 0.000 0.000 0.269 28 L C 1.124 177.993 176.870 -0.001 0.000 1.034 28 L CA -0.280 54.557 54.840 -0.005 0.000 0.806 28 L CB 1.595 43.647 42.059 -0.011 0.000 1.244 28 L HN 0.904 nan 8.230 nan 0.000 0.447 29 E N 1.661 121.860 120.200 -0.001 0.000 2.192 29 E HA 0.145 4.495 4.350 0.000 0.000 0.196 29 E C -1.976 174.628 176.600 0.007 0.000 0.922 29 E CA 0.029 56.432 56.400 0.005 0.000 0.924 29 E CB -0.279 29.424 29.700 0.005 0.000 0.911 29 E HN 0.303 nan 8.360 nan 0.000 0.478 30 P HA 0.095 nan 4.420 nan 0.000 0.259 30 P C -1.291 176.006 177.300 -0.005 0.000 1.635 30 P CA 0.375 63.476 63.100 0.001 0.000 1.199 30 P CB 0.065 31.759 31.700 -0.009 0.000 1.850 31 L N 2.801 124.037 121.223 0.021 0.000 2.404 31 L HA 0.349 4.689 4.340 0.000 0.000 0.272 31 L C 0.533 177.466 176.870 0.104 0.000 0.980 31 L CA -0.665 54.199 54.840 0.039 0.000 0.836 31 L CB 1.708 43.791 42.059 0.039 0.000 1.238 31 L HN 0.174 nan 8.230 nan 0.000 0.408 32 E N 1.860 122.164 120.200 0.174 0.000 2.374 32 E HA 0.121 4.471 4.350 0.000 0.000 0.260 32 E C 0.206 176.977 176.600 0.284 0.000 1.101 32 E CA -0.471 56.097 56.400 0.280 0.000 0.907 32 E CB 1.284 31.251 29.700 0.446 0.000 1.014 32 E HN 0.306 nan 8.360 nan 0.000 0.427 33 R N 0.652 121.277 120.500 0.208 0.000 2.435 33 R HA 0.147 4.487 4.340 0.000 0.000 0.325 33 R C 0.641 177.003 176.300 0.103 0.000 1.149 33 R CA 0.966 57.157 56.100 0.152 0.000 0.995 33 R CB -0.739 29.631 30.300 0.116 0.000 1.008 33 R HN 0.744 nan 8.270 nan 0.000 0.470 34 G N 3.107 111.959 108.800 0.086 0.000 3.110 34 G HA2 -0.198 3.762 3.960 0.000 0.000 0.205 34 G HA3 -0.198 3.762 3.960 0.000 0.000 0.205 34 G C 0.285 175.044 174.900 -0.235 0.000 1.019 34 G CA -0.385 44.651 45.100 -0.106 0.000 0.826 34 G HN 0.517 nan 8.290 nan 0.000 0.481 35 F N 2.141 122.095 119.950 0.006 0.000 2.765 35 F HA 0.373 4.900 4.527 0.000 0.000 0.302 35 F C 2.306 178.071 175.800 -0.058 0.000 1.111 35 F CA 0.833 58.805 58.000 -0.046 0.000 1.359 35 F CB 0.765 39.712 39.000 -0.089 0.000 1.097 35 F HN 0.244 nan 8.300 nan 0.000 0.577 36 G N -1.694 107.145 108.800 0.064 0.000 3.088 36 G HA2 -0.007 3.953 3.960 0.000 0.000 0.212 36 G HA3 -0.007 3.953 3.960 0.000 0.000 0.212 36 G C 0.704 175.361 174.900 -0.405 0.000 1.173 36 G CA 0.371 45.384 45.100 -0.145 0.000 0.779 36 G HN 0.417 nan 8.290 nan 0.000 0.540 37 H N -2.569 116.486 119.070 -0.025 0.000 2.916 37 H HA 0.126 4.682 4.556 0.000 0.000 0.229 37 H C 2.368 177.608 175.328 -0.147 0.000 0.917 37 H CA 0.729 56.727 56.048 -0.082 0.000 1.048 37 H CB 0.428 30.168 29.762 -0.037 0.000 1.417 37 H HN 0.185 nan 8.280 nan 0.000 0.445 38 T N 0.399 114.952 114.554 -0.001 0.000 2.995 38 T HA 0.019 4.369 4.350 0.000 0.000 0.269 38 T C 1.520 176.188 174.700 -0.054 0.000 1.091 38 T CA 0.815 62.882 62.100 -0.055 0.000 1.128 38 T CB -0.110 68.702 68.868 -0.094 0.000 0.891 38 T HN 0.195 nan 8.240 nan 0.000 0.492 39 L N -0.272 120.930 121.223 -0.036 0.000 2.477 39 L HA 0.327 4.667 4.340 0.000 0.000 0.220 39 L C 2.797 179.610 176.870 -0.094 0.000 1.106 39 L CA 0.719 55.538 54.840 -0.035 0.000 0.851 39 L CB -0.291 41.773 42.059 0.009 0.000 0.994 39 L HN 0.319 nan 8.230 nan 0.000 0.462 40 G N -0.247 108.447 108.800 -0.176 0.000 2.539 40 G HA2 -0.132 3.828 3.960 0.000 0.000 0.215 40 G HA3 -0.132 3.828 3.960 0.000 0.000 0.215 40 G C 1.232 175.888 174.900 -0.406 0.000 1.141 40 G CA 0.175 45.092 45.100 -0.305 0.000 0.806 40 G HN 0.390 nan 8.290 nan 0.000 0.533 41 N N 0.504 118.999 118.700 -0.341 0.000 2.376 41 N HA 0.101 4.841 4.740 0.000 0.000 0.177 41 N C 1.840 177.275 175.510 -0.125 0.000 1.024 41 N CA 0.421 53.321 53.050 -0.249 0.000 0.893 41 N CB 0.119 38.499 38.487 -0.178 0.000 0.980 41 N HN 0.281 nan 8.380 nan 0.000 0.439 42 A N 0.312 123.072 122.820 -0.099 0.000 2.411 42 A HA 0.242 4.562 4.320 0.000 0.000 0.251 42 A C 1.292 178.850 177.584 -0.043 0.000 1.317 42 A CA 0.055 52.058 52.037 -0.056 0.000 0.904 42 A CB -0.188 18.786 19.000 -0.043 0.000 0.993 42 A HN 0.324 nan 8.150 nan 0.000 0.504 43 L N -1.742 119.448 121.223 -0.054 0.000 3.066 43 L HA 0.165 4.505 4.340 0.000 0.000 0.272 43 L C 2.197 179.060 176.870 -0.012 0.000 1.101 43 L CA 0.445 55.267 54.840 -0.029 0.000 1.022 43 L CB -0.026 42.013 42.059 -0.032 0.000 1.600 43 L HN 0.442 nan 8.230 nan 0.000 0.559 44 R N 0.518 121.004 120.500 -0.024 0.000 2.152 44 R HA -0.051 4.289 4.340 0.000 0.000 0.232 44 R C 1.456 177.775 176.300 0.031 0.000 1.117 44 R CA 1.353 57.467 56.100 0.023 0.000 0.981 44 R CB -0.677 29.646 30.300 0.039 0.000 0.870 44 R HN 0.279 nan 8.270 nan 0.000 0.451 45 R N 1.529 122.038 120.500 0.014 0.000 2.552 45 R HA 0.290 4.630 4.340 0.000 0.000 0.314 45 R C 1.015 177.327 176.300 0.019 0.000 1.041 45 R CA 0.046 56.158 56.100 0.020 0.000 1.076 45 R CB -0.189 30.120 30.300 0.014 0.000 1.290 45 R HN 0.196 nan 8.270 nan 0.000 0.563 46 I N -0.759 119.822 120.570 0.018 0.000 4.081 46 I HA 0.296 4.466 4.170 0.000 0.000 0.333 46 I C 0.611 176.743 176.117 0.025 0.000 1.413 46 I CA 0.462 61.772 61.300 0.018 0.000 1.110 46 I CB 0.531 38.536 38.000 0.010 0.000 1.082 46 I HN 0.201 nan 8.210 nan 0.000 0.402 47 L N -0.003 121.239 121.223 0.032 0.000 3.429 47 L HA 0.297 4.637 4.340 0.000 0.000 0.311 47 L C 1.317 178.218 176.870 0.052 0.000 1.274 47 L CA 0.216 55.079 54.840 0.039 0.000 1.037 47 L CB 0.702 42.783 42.059 0.036 0.000 1.433 47 L HN 0.044 nan 8.230 nan 0.000 0.614 48 L N -1.514 119.741 121.223 0.054 0.000 2.616 48 L HA 0.237 4.578 4.340 0.000 0.000 0.229 48 L C 1.563 178.480 176.870 0.078 0.000 1.110 48 L CA 0.488 55.367 54.840 0.066 0.000 0.884 48 L CB 0.668 42.759 42.059 0.055 0.000 1.115 48 L HN 0.211 nan 8.230 nan 0.000 0.481 49 S N -2.129 113.612 115.700 0.069 0.000 2.389 49 S HA 0.061 4.531 4.470 0.000 0.000 0.261 49 S C 0.906 175.543 174.600 0.060 0.000 0.992 49 S CA -0.126 58.120 58.200 0.078 0.000 1.497 49 S CB 0.238 63.477 63.200 0.065 0.000 1.217 49 S HN 0.105 nan 8.310 nan 0.000 0.633 50 S N 2.140 117.868 115.700 0.046 0.000 2.667 50 S HA 0.488 4.958 4.470 0.000 0.000 0.251 50 S C -0.217 174.401 174.600 0.031 0.000 1.075 50 S CA -0.085 58.135 58.200 0.033 0.000 1.130 50 S CB -0.349 62.867 63.200 0.025 0.000 0.795 50 S HN 0.492 nan 8.310 nan 0.000 0.462 51 M N 2.339 121.963 119.600 0.040 0.000 2.204 51 M HA 0.336 4.816 4.480 0.000 0.000 0.293 51 M C -2.065 174.257 176.300 0.037 0.000 0.994 51 M CA -2.137 53.185 55.300 0.036 0.000 0.925 51 M CB 2.299 34.924 32.600 0.042 0.000 1.577 51 M HN -0.062 nan 8.290 nan 0.000 0.439 52 P HA 0.048 nan 4.420 nan 0.000 0.204 52 P C 0.565 177.887 177.300 0.036 0.000 1.012 52 P CA 1.029 64.128 63.100 -0.001 0.000 0.835 52 P CB 0.003 31.693 31.700 -0.016 0.000 0.603 53 G N -1.325 107.497 108.800 0.036 0.000 2.757 53 G HA2 -0.080 3.880 3.960 0.000 0.000 0.638 53 G HA3 -0.080 3.880 3.960 0.000 0.000 0.638 53 G C -0.902 174.078 174.900 0.133 0.000 1.344 53 G CA -0.467 44.676 45.100 0.072 0.000 0.855 53 G HN 0.715 nan 8.290 nan 0.000 0.537 54 C N -0.157 119.236 119.300 0.154 0.000 2.898 54 C HA 1.105 5.565 4.460 0.000 0.000 0.304 54 C C 0.657 175.716 174.990 0.116 0.000 1.237 54 C CA 0.559 59.717 59.018 0.234 0.000 1.529 54 C CB 1.143 28.944 27.740 0.101 0.000 2.021 54 C HN 2.329 nan 8.230 nan 0.000 0.474 55 A N 0.966 123.827 122.820 0.068 0.000 2.581 55 A HA 0.829 5.150 4.320 0.000 0.000 0.290 55 A C -1.443 176.044 177.584 -0.162 0.000 1.119 55 A CA -0.374 51.519 52.037 -0.240 0.000 0.670 55 A CB 0.434 19.035 19.000 -0.665 0.000 1.280 55 A HN 0.751 nan 8.150 nan 0.000 0.425 56 V N 0.920 120.724 119.914 -0.183 0.000 2.546 56 V HA 0.493 4.613 4.120 0.000 0.000 0.284 56 V C 0.707 176.737 176.094 -0.106 0.000 1.050 56 V CA 0.767 63.004 62.300 -0.105 0.000 0.981 56 V CB 0.902 32.669 31.823 -0.093 0.000 0.990 56 V HN 1.066 nan 8.190 nan 0.000 0.474 57 T N 2.166 116.701 114.554 -0.032 0.000 3.321 57 T HA 0.141 4.491 4.350 0.000 0.000 0.251 57 T C 0.423 175.125 174.700 0.004 0.000 0.999 57 T CA -0.088 62.010 62.100 -0.004 0.000 1.186 57 T CB 0.346 69.256 68.868 0.070 0.000 1.163 57 T HN 0.679 nan 8.240 nan 0.000 0.399 58 E N 1.393 121.601 120.200 0.013 0.000 2.216 58 E HA 0.568 4.918 4.350 0.000 0.000 0.279 58 E C -1.644 174.957 176.600 0.002 0.000 0.997 58 E CA -0.411 55.996 56.400 0.011 0.000 0.817 58 E CB 1.660 31.371 29.700 0.019 0.000 1.096 58 E HN 0.078 nan 8.360 nan 0.000 0.393 59 V N 3.656 123.570 119.914 0.000 0.000 2.971 59 V HA 0.203 4.323 4.120 0.000 0.000 0.309 59 V C -0.029 176.065 176.094 0.001 0.000 1.130 59 V CA -0.257 62.042 62.300 -0.003 0.000 0.964 59 V CB 1.995 33.812 31.823 -0.009 0.000 1.029 59 V HN 0.995 nan 8.190 nan 0.000 0.427 60 E N 3.623 123.824 120.200 0.002 0.000 2.134 60 E HA 0.304 4.655 4.350 0.000 0.000 0.194 60 E C -0.361 176.243 176.600 0.007 0.000 0.937 60 E CA 0.565 56.969 56.400 0.007 0.000 0.874 60 E CB 0.274 29.978 29.700 0.007 0.000 0.853 60 E HN 0.674 nan 8.360 nan 0.000 0.471 61 I N 2.621 123.193 120.570 0.003 0.000 8.587 61 I HA -0.225 3.945 4.170 0.000 0.000 0.126 61 I C -0.917 175.205 176.117 0.007 0.000 1.857 61 I CA 0.493 61.795 61.300 0.003 0.000 2.041 61 I CB -0.432 37.568 38.000 0.001 0.000 3.855 61 I HN 0.247 nan 8.210 nan 0.000 0.170 62 D N 5.651 126.054 120.400 0.006 0.000 2.441 62 D HA 0.571 5.211 4.640 0.000 0.000 0.221 62 D C 0.917 177.222 176.300 0.009 0.000 1.156 62 D CA 1.251 55.255 54.000 0.008 0.000 0.896 62 D CB 0.444 41.247 40.800 0.005 0.000 1.028 62 D HN 0.853 nan 8.370 nan 0.000 0.509 63 G N 2.251 111.058 108.800 0.013 0.000 3.288 63 G HA2 -0.168 3.792 3.960 0.000 0.000 0.195 63 G HA3 -0.168 3.792 3.960 0.000 0.000 0.195 63 G C -0.073 174.840 174.900 0.021 0.000 1.093 63 G CA -0.028 45.081 45.100 0.015 0.000 0.852 63 G HN 0.467 nan 8.290 nan 0.000 0.453 64 V N 2.629 122.556 119.914 0.021 0.000 2.583 64 V HA 0.517 4.637 4.120 0.000 0.000 0.287 64 V C 1.474 177.597 176.094 0.049 0.000 1.051 64 V CA -0.056 62.263 62.300 0.031 0.000 1.010 64 V CB 1.504 33.337 31.823 0.017 0.000 0.988 64 V HN 0.282 nan 8.190 nan 0.000 0.478 65 L N 2.852 124.122 121.223 0.078 0.000 2.200 65 L HA 0.304 4.644 4.340 0.000 0.000 0.200 65 L C 0.690 177.664 176.870 0.172 0.000 1.072 65 L CA 1.232 56.134 54.840 0.105 0.000 0.787 65 L CB -0.439 41.681 42.059 0.102 0.000 0.957 65 L HN 0.808 nan 8.230 nan 0.000 0.459 66 H N -1.755 117.351 119.070 0.060 0.000 2.943 66 H HA 0.255 4.811 4.556 -0.000 0.000 0.323 66 H C 0.078 175.454 175.328 0.079 0.000 1.296 66 H CA -0.685 55.404 56.048 0.068 0.000 1.155 66 H CB 0.985 30.794 29.762 0.078 0.000 1.882 66 H HN 0.042 nan 8.280 nan 0.000 0.553 67 E N -0.240 119.693 120.200 -0.444 0.000 2.526 67 E HA -0.077 4.273 4.350 0.000 0.000 0.198 67 E C 0.584 177.221 176.600 0.063 0.000 1.091 67 E CA 0.822 57.109 56.400 -0.189 0.000 0.880 67 E CB -0.263 29.273 29.700 -0.274 0.000 0.873 67 E HN 0.566 nan 8.360 nan 0.000 0.527 68 Y N 0.562 120.907 120.300 0.075 0.000 2.539 68 Y HA 0.324 4.874 4.550 0.000 0.000 0.284 68 Y C 0.383 176.315 175.900 0.054 0.000 1.134 68 Y CA -0.075 58.076 58.100 0.085 0.000 1.251 68 Y CB 0.394 38.930 38.460 0.128 0.000 1.260 68 Y HN -0.109 nan 8.280 nan 0.000 0.528 69 S N 2.263 118.029 115.700 0.110 0.000 2.481 69 S HA 0.107 4.577 4.470 0.000 0.000 0.282 69 S C 0.037 174.598 174.600 -0.065 0.000 1.243 69 S CA 0.264 58.468 58.200 0.007 0.000 1.078 69 S CB -0.294 62.967 63.200 0.102 0.000 0.916 69 S HN 0.440 nan 8.310 nan 0.000 0.495 70 T N 1.485 115.962 114.554 -0.128 0.000 2.749 70 T HA 0.349 4.700 4.350 0.000 0.000 0.295 70 T C -0.210 174.461 174.700 -0.049 0.000 0.936 70 T CA -0.921 61.123 62.100 -0.093 0.000 1.060 70 T CB 0.584 69.380 68.868 -0.119 0.000 0.904 70 T HN 0.486 nan 8.240 nan 0.000 0.500 71 K N 3.322 123.704 120.400 -0.030 0.000 2.350 71 K HA 0.104 4.424 4.320 0.000 0.000 0.279 71 K C 0.833 177.424 176.600 -0.015 0.000 1.027 71 K CA -0.544 55.734 56.287 -0.015 0.000 0.969 71 K CB 0.537 33.031 32.500 -0.009 0.000 0.954 71 K HN 0.859 nan 8.250 nan 0.000 0.474 72 E N 2.404 122.598 120.200 -0.010 0.000 2.392 72 E HA 0.185 4.536 4.350 0.000 0.000 0.259 72 E C 0.442 177.040 176.600 -0.004 0.000 1.108 72 E CA -0.146 56.249 56.400 -0.008 0.000 0.916 72 E CB 0.550 30.247 29.700 -0.005 0.000 0.989 72 E HN 0.787 nan 8.360 nan 0.000 0.432 73 G N 0.443 109.242 108.800 -0.002 0.000 2.160 73 G HA2 -0.235 3.725 3.960 0.000 0.000 0.251 73 G HA3 -0.235 3.725 3.960 0.000 0.000 0.251 73 G C -0.200 174.704 174.900 0.007 0.000 1.008 73 G CA 0.196 45.298 45.100 0.002 0.000 0.724 73 G HN 0.443 nan 8.290 nan 0.000 0.514 74 V N 0.698 120.615 119.914 0.004 0.000 2.588 74 V HA 0.421 4.541 4.120 0.000 0.000 0.304 74 V C 1.206 177.306 176.094 0.010 0.000 1.042 74 V CA -0.274 62.033 62.300 0.012 0.000 0.877 74 V CB 1.741 33.567 31.823 0.005 0.000 0.996 74 V HN 0.249 nan 8.190 nan 0.000 0.425 75 Q N 2.482 122.296 119.800 0.024 0.000 2.020 75 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 75 Q C 0.623 176.624 176.000 0.002 0.000 0.982 75 Q CA 1.689 57.497 55.803 0.008 0.000 0.838 75 Q CB 0.353 29.093 28.738 0.003 0.000 0.899 75 Q HN 0.872 nan 8.270 nan 0.000 0.423 76 E N 1.580 121.791 120.200 0.018 0.000 2.622 76 E HA 0.076 4.426 4.350 0.000 0.000 0.255 76 E C -0.160 176.436 176.600 -0.006 0.000 1.313 76 E CA -0.173 56.232 56.400 0.008 0.000 1.011 76 E CB 0.302 30.018 29.700 0.027 0.000 1.173 76 E HN 0.304 nan 8.360 nan 0.000 0.601 77 D N -0.442 119.949 120.400 -0.015 0.000 2.466 77 D HA 0.023 4.663 4.640 0.000 0.000 0.262 77 D C 0.870 177.154 176.300 -0.028 0.000 1.177 77 D CA -0.584 53.397 54.000 -0.031 0.000 1.035 77 D CB 0.468 41.242 40.800 -0.042 0.000 1.105 77 D HN 0.326 nan 8.370 nan 0.000 0.551 78 I N -0.541 120.004 120.570 -0.042 0.000 2.567 78 I HA -0.143 4.027 4.170 0.000 0.000 0.257 78 I C 1.649 177.747 176.117 -0.030 0.000 1.184 78 I CA 1.052 62.331 61.300 -0.036 0.000 1.451 78 I CB -0.372 37.602 38.000 -0.043 0.000 1.089 78 I HN 0.423 nan 8.210 nan 0.000 0.441 79 L N -0.300 120.907 121.223 -0.028 0.000 2.022 79 L HA -0.116 4.224 4.340 0.000 0.000 0.204 79 L C 2.397 179.260 176.870 -0.010 0.000 1.076 79 L CA 1.352 56.180 54.840 -0.020 0.000 0.749 79 L CB -0.941 41.110 42.059 -0.013 0.000 0.903 79 L HN 0.130 nan 8.230 nan 0.000 0.439 80 E N 0.699 120.896 120.200 -0.005 0.000 2.130 80 E HA -0.249 4.101 4.350 0.000 0.000 0.196 80 E C 2.113 178.717 176.600 0.007 0.000 0.998 80 E CA 1.726 58.128 56.400 0.004 0.000 0.806 80 E CB -0.302 29.403 29.700 0.008 0.000 0.738 80 E HN 0.641 nan 8.360 nan 0.000 0.459 81 I N -1.600 118.972 120.570 0.003 0.000 2.756 81 I HA -0.150 4.020 4.170 0.000 0.000 0.262 81 I C 1.716 177.832 176.117 -0.002 0.000 1.225 81 I CA 0.802 62.102 61.300 0.000 0.000 1.472 81 I CB -0.038 37.960 38.000 -0.003 0.000 1.094 81 I HN 0.031 nan 8.210 nan 0.000 0.454 82 L N 0.326 121.546 121.223 -0.004 0.000 2.416 82 L HA 0.121 4.461 4.340 0.000 0.000 0.216 82 L C 2.182 179.054 176.870 0.003 0.000 1.098 82 L CA 0.803 55.640 54.840 -0.005 0.000 0.840 82 L CB -0.431 41.617 42.059 -0.017 0.000 0.981 82 L HN 0.338 nan 8.230 nan 0.000 0.462 83 L N 0.192 121.419 121.223 0.007 0.000 2.275 83 L HA -0.094 4.246 4.340 0.000 0.000 0.215 83 L C 2.042 178.931 176.870 0.032 0.000 1.119 83 L CA 0.979 55.828 54.840 0.015 0.000 0.790 83 L CB -0.826 41.241 42.059 0.015 0.000 0.919 83 L HN 0.258 nan 8.230 nan 0.000 0.443 84 N N -0.797 117.927 118.700 0.040 0.000 2.270 84 N HA -0.096 4.644 4.740 0.000 0.000 0.181 84 N C 1.651 177.270 175.510 0.182 0.000 1.016 84 N CA 0.800 53.899 53.050 0.081 0.000 0.870 84 N CB -0.249 38.245 38.487 0.012 0.000 0.979 84 N HN 0.171 nan 8.380 nan 0.000 0.431 85 L N 1.280 122.560 121.223 0.095 0.000 2.275 85 L HA -0.048 4.292 4.340 0.000 0.000 0.215 85 L C 1.864 178.718 176.870 -0.026 0.000 1.119 85 L CA 1.217 56.080 54.840 0.039 0.000 0.790 85 L CB -0.382 41.678 42.059 0.001 0.000 0.919 85 L HN 0.099 nan 8.230 nan 0.000 0.443 86 K N -0.676 119.719 120.400 -0.008 0.000 2.148 86 K HA -0.044 4.276 4.320 0.000 0.000 0.204 86 K C 2.041 178.608 176.600 -0.056 0.000 1.050 86 K CA 1.160 57.419 56.287 -0.047 0.000 0.942 86 K CB -0.417 32.073 32.500 -0.017 0.000 0.724 86 K HN 0.422 nan 8.250 nan 0.000 0.446 87 G N 0.963 109.773 108.800 0.016 0.000 2.683 87 G HA2 -0.051 3.909 3.960 0.000 0.000 0.213 87 G HA3 -0.051 3.909 3.960 0.000 0.000 0.213 87 G C 0.442 175.248 174.900 -0.157 0.000 1.142 87 G CA -0.354 44.760 45.100 0.022 0.000 0.793 87 G HN 0.099 nan 8.290 nan 0.000 0.534 88 L N 2.079 123.095 121.223 -0.346 0.000 2.530 88 L HA 0.520 4.860 4.340 0.000 0.000 0.273 88 L C -0.144 176.548 176.870 -0.296 0.000 1.141 88 L CA 0.050 54.530 54.840 -0.599 0.000 0.905 88 L CB -0.056 41.709 42.059 -0.490 0.000 1.202 88 L HN 0.087 nan 8.230 nan 0.000 0.473 89 A N 5.872 128.546 122.820 -0.243 0.000 2.303 89 A HA 0.697 5.017 4.320 0.000 0.000 0.320 89 A C -0.914 176.607 177.584 -0.105 0.000 1.192 89 A CA -0.508 51.444 52.037 -0.142 0.000 0.821 89 A CB 1.549 20.488 19.000 -0.102 0.000 1.188 89 A HN 0.504 nan 8.150 nan 0.000 0.492 90 V N 3.810 123.680 119.914 -0.074 0.000 2.623 90 V HA 0.434 4.554 4.120 0.000 0.000 0.304 90 V C -0.090 175.992 176.094 -0.021 0.000 1.054 90 V CA -0.767 61.505 62.300 -0.045 0.000 0.882 90 V CB 1.880 33.677 31.823 -0.044 0.000 1.002 90 V HN 1.049 nan 8.190 nan 0.000 0.424 91 R N 3.865 124.357 120.500 -0.013 0.000 2.308 91 R HA 0.755 5.095 4.340 0.000 0.000 0.305 91 R C -1.133 175.167 176.300 0.000 0.000 1.053 91 R CA -0.515 55.584 56.100 -0.003 0.000 0.957 91 R CB 1.263 31.562 30.300 -0.002 0.000 1.022 91 R HN 0.355 nan 8.270 nan 0.000 0.461 92 V N 3.539 123.455 119.914 0.004 0.000 2.532 92 V HA 0.046 4.166 4.120 0.000 0.000 0.295 92 V C 1.528 177.623 176.094 0.002 0.000 1.041 92 V CA -0.608 61.694 62.300 0.003 0.000 0.926 92 V CB 1.421 33.248 31.823 0.005 0.000 0.992 92 V HN 0.956 nan 8.190 nan 0.000 0.457 93 Q N 3.214 123.015 119.800 0.001 0.000 1.948 93 Q HA -0.078 4.262 4.340 0.000 0.000 0.205 93 Q C 1.126 177.125 176.000 -0.001 0.000 0.992 93 Q CA 2.099 57.902 55.803 0.001 0.000 0.849 93 Q CB -0.075 28.664 28.738 0.001 0.000 0.918 93 Q HN 0.993 nan 8.270 nan 0.000 0.421 94 G N 0.268 109.067 108.800 -0.002 0.000 5.414 94 G HA2 0.224 4.184 3.960 0.000 0.000 0.202 94 G HA3 0.224 4.184 3.960 0.000 0.000 0.202 94 G C -0.978 173.918 174.900 -0.006 0.000 0.727 94 G CA -0.492 44.605 45.100 -0.004 0.000 0.670 94 G HN -0.068 nan 8.290 nan 0.000 0.442 95 K N -0.092 120.305 120.400 -0.005 0.000 2.400 95 K HA 0.511 4.832 4.320 0.000 0.000 0.246 95 K C -0.635 175.961 176.600 -0.007 0.000 0.995 95 K CA -0.691 55.593 56.287 -0.006 0.000 0.840 95 K CB 2.464 34.962 32.500 -0.004 0.000 1.293 95 K HN -0.081 nan 8.250 nan 0.000 0.445 96 D N 0.244 120.639 120.400 -0.008 0.000 2.473 96 D HA 0.034 4.674 4.640 0.000 0.000 0.230 96 D C -0.538 175.761 176.300 -0.001 0.000 1.097 96 D CA 0.526 54.520 54.000 -0.011 0.000 0.861 96 D CB 0.939 41.726 40.800 -0.021 0.000 1.114 96 D HN 0.286 nan 8.370 nan 0.000 0.500 97 E N 1.130 121.330 120.200 -0.000 0.000 2.402 97 E HA 0.335 4.685 4.350 0.000 0.000 0.244 97 E C -0.977 175.624 176.600 0.001 0.000 0.945 97 E CA -0.376 56.026 56.400 0.003 0.000 0.774 97 E CB 2.412 32.113 29.700 0.002 0.000 1.296 97 E HN -0.180 nan 8.360 nan 0.000 0.414 98 V N 3.973 123.889 119.914 0.003 0.000 2.444 98 V HA 0.395 4.516 4.120 0.000 0.000 0.294 98 V C -0.058 176.034 176.094 -0.003 0.000 1.022 98 V CA -0.816 61.482 62.300 -0.002 0.000 0.850 98 V CB 1.462 33.283 31.823 -0.003 0.000 0.992 98 V HN 0.445 nan 8.190 nan 0.000 0.426 99 I N 6.326 126.892 120.570 -0.007 0.000 2.312 99 I HA 0.346 4.516 4.170 0.000 0.000 0.291 99 I C -0.307 175.801 176.117 -0.015 0.000 1.031 99 I CA 0.073 61.368 61.300 -0.008 0.000 1.293 99 I CB 1.010 39.005 38.000 -0.008 0.000 1.403 99 I HN 0.252 nan 8.210 nan 0.000 0.484 100 L N 5.246 126.461 121.223 -0.015 0.000 2.325 100 L HA 0.533 4.873 4.340 0.000 0.000 0.278 100 L C 0.304 177.164 176.870 -0.017 0.000 1.023 100 L CA -0.349 54.480 54.840 -0.019 0.000 0.811 100 L CB 1.537 43.585 42.059 -0.017 0.000 1.249 100 L HN 0.499 nan 8.230 nan 0.000 0.431 101 T N 4.173 118.715 114.554 -0.021 0.000 2.823 101 T HA 0.566 4.916 4.350 0.000 0.000 0.279 101 T C -0.916 173.777 174.700 -0.011 0.000 0.998 101 T CA -0.473 61.618 62.100 -0.016 0.000 0.994 101 T CB 0.864 69.721 68.868 -0.019 0.000 0.960 101 T HN 0.388 nan 8.240 nan 0.000 0.448 102 L N 5.628 126.847 121.223 -0.006 0.000 2.346 102 L HA 0.737 5.077 4.340 0.000 0.000 0.276 102 L C -1.438 175.431 176.870 -0.001 0.000 1.006 102 L CA -0.533 54.306 54.840 -0.001 0.000 0.817 102 L CB 1.481 43.540 42.059 -0.000 0.000 1.272 102 L HN 0.992 nan 8.230 nan 0.000 0.421 103 N N 3.741 122.442 118.700 0.003 0.000 2.452 103 N HA 0.528 5.268 4.740 0.000 0.000 0.277 103 N C -1.748 173.766 175.510 0.006 0.000 1.078 103 N CA -0.773 52.279 53.050 0.003 0.000 0.947 103 N CB 1.801 40.290 38.487 0.003 0.000 1.655 103 N HN 0.710 nan 8.380 nan 0.000 0.490 104 K N -1.024 119.378 120.400 0.003 0.000 2.735 104 K HA 0.758 5.078 4.320 0.000 0.000 0.295 104 K C -1.665 174.936 176.600 0.003 0.000 1.052 104 K CA -0.836 55.453 56.287 0.004 0.000 0.853 104 K CB 1.345 33.846 32.500 0.003 0.000 1.535 104 K HN 0.495 nan 8.250 nan 0.000 0.383 105 S N -0.969 114.734 115.700 0.004 0.000 2.570 105 S HA 0.820 5.290 4.470 0.000 0.000 0.270 105 S C -0.701 173.902 174.600 0.004 0.000 1.149 105 S CA 0.510 58.712 58.200 0.004 0.000 0.837 105 S CB 1.404 64.606 63.200 0.004 0.000 1.124 105 S HN 1.661 nan 8.310 nan 0.000 0.465 106 G N 1.687 110.490 108.800 0.005 0.000 2.631 106 G HA2 -0.024 3.936 3.960 0.000 0.000 0.504 106 G HA3 -0.024 3.936 3.960 0.000 0.000 0.504 106 G C -0.441 174.464 174.900 0.008 0.000 1.306 106 G CA -0.425 44.679 45.100 0.006 0.000 0.897 106 G HN 1.660 nan 8.290 nan 0.000 0.520 107 I N -1.097 119.479 120.570 0.011 0.000 2.886 107 I HA 0.757 4.927 4.170 0.000 0.000 0.299 107 I C 0.856 176.984 176.117 0.018 0.000 1.044 107 I CA -0.133 61.177 61.300 0.017 0.000 1.310 107 I CB 1.351 39.361 38.000 0.016 0.000 1.441 107 I HN 2.575 nan 8.210 nan 0.000 0.578 108 G N 3.445 112.264 108.800 0.031 0.000 2.841 108 G HA2 0.025 3.985 3.960 0.000 0.000 0.684 108 G HA3 0.025 3.985 3.960 0.000 0.000 0.684 108 G C -3.068 171.846 174.900 0.023 0.000 1.273 108 G CA -0.993 44.126 45.100 0.032 0.000 0.811 108 G HN 0.713 nan 8.290 nan 0.000 0.631 109 P HA 0.244 nan 4.420 nan 0.000 0.263 109 P C 0.580 177.815 177.300 -0.108 0.000 1.195 109 P CA 0.036 63.090 63.100 -0.077 0.000 0.762 109 P CB 0.977 32.665 31.700 -0.019 0.000 0.799 110 V N 4.911 124.733 119.914 -0.153 0.000 2.400 110 V HA 0.008 4.128 4.120 0.000 0.000 0.263 110 V C 1.564 177.610 176.094 -0.081 0.000 1.026 110 V CA 0.302 62.547 62.300 -0.092 0.000 1.077 110 V CB -0.916 30.859 31.823 -0.080 0.000 1.054 110 V HN 0.694 nan 8.190 nan 0.000 0.477 111 T N 2.448 116.978 114.554 -0.040 0.000 2.788 111 T HA 0.483 4.833 4.350 0.000 0.000 0.287 111 T C 1.272 175.988 174.700 0.027 0.000 1.007 111 T CA -0.092 62.002 62.100 -0.011 0.000 1.005 111 T CB 1.600 70.467 68.868 -0.001 0.000 1.012 111 T HN 0.617 nan 8.240 nan 0.000 0.530 112 A N 0.293 123.151 122.820 0.064 0.000 2.167 112 A HA 0.436 4.756 4.320 0.000 0.000 0.214 112 A C 2.311 179.918 177.584 0.038 0.000 1.151 112 A CA 0.810 52.886 52.037 0.066 0.000 0.735 112 A CB -1.067 17.982 19.000 0.081 0.000 0.802 112 A HN 1.147 nan 8.150 nan 0.000 0.467 113 A N -0.499 122.341 122.820 0.032 0.000 2.218 113 A HA 0.108 4.428 4.320 0.000 0.000 0.209 113 A C 1.097 178.700 177.584 0.031 0.000 1.168 113 A CA 0.943 52.997 52.037 0.028 0.000 0.804 113 A CB -0.143 18.868 19.000 0.019 0.000 0.834 113 A HN 0.329 nan 8.150 nan 0.000 0.482 114 D N -0.483 119.933 120.400 0.026 0.000 2.349 114 D HA 0.135 4.775 4.640 0.000 0.000 0.215 114 D C 0.642 176.961 176.300 0.032 0.000 1.016 114 D CA 0.077 54.093 54.000 0.025 0.000 0.870 114 D CB 0.158 40.965 40.800 0.013 0.000 0.917 114 D HN 0.520 nan 8.370 nan 0.000 0.524 115 I N 0.373 120.963 120.570 0.033 0.000 2.886 115 I HA -0.002 4.168 4.170 0.000 0.000 0.299 115 I C 0.708 176.851 176.117 0.043 0.000 1.044 115 I CA -0.279 61.037 61.300 0.027 0.000 1.310 115 I CB 1.151 39.160 38.000 0.016 0.000 1.441 115 I HN -0.175 nan 8.210 nan 0.000 0.578 116 T N 3.088 117.649 114.554 0.011 0.000 2.937 116 T HA -0.052 4.298 4.350 0.000 0.000 0.316 116 T C -0.313 174.383 174.700 -0.007 0.000 1.079 116 T CA 0.087 62.168 62.100 -0.031 0.000 1.131 116 T CB -0.235 68.579 68.868 -0.091 0.000 1.000 116 T HN 0.637 nan 8.240 nan 0.000 0.549 117 H N 1.871 120.939 119.070 -0.002 0.000 2.787 117 H HA 0.605 5.161 4.556 0.000 0.000 0.275 117 H C -0.520 174.806 175.328 -0.002 0.000 1.183 117 H CA -1.083 54.964 56.048 -0.002 0.000 1.290 117 H CB 0.310 30.071 29.762 -0.002 0.000 1.438 117 H HN 0.365 nan 8.280 nan 0.000 0.487 118 D N 2.433 122.834 120.400 0.002 0.000 2.177 118 D HA 0.218 4.858 4.640 0.000 0.000 0.247 118 D C 1.414 177.730 176.300 0.026 0.000 1.063 118 D CA -0.255 53.735 54.000 -0.017 0.000 0.867 118 D CB 1.556 42.340 40.800 -0.028 0.000 1.168 118 D HN 0.712 nan 8.370 nan 0.000 0.445 119 G N 2.332 111.147 108.800 0.025 0.000 2.418 119 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 119 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 119 G C 0.936 175.847 174.900 0.018 0.000 1.158 119 G CA 0.466 45.584 45.100 0.030 0.000 0.771 119 G HN 0.535 nan 8.290 nan 0.000 0.545 120 D N -0.358 120.047 120.400 0.008 0.000 2.363 120 D HA 0.078 4.718 4.640 0.000 0.000 0.220 120 D C 0.636 176.939 176.300 0.005 0.000 0.994 120 D CA 0.156 54.159 54.000 0.005 0.000 0.890 120 D CB 0.453 41.254 40.800 0.000 0.000 0.906 120 D HN 0.117 nan 8.370 nan 0.000 0.530 121 V N 1.283 121.201 119.914 0.007 0.000 2.350 121 V HA 0.176 4.297 4.120 0.000 0.000 0.276 121 V C 0.120 176.220 176.094 0.011 0.000 1.028 121 V CA -0.700 61.603 62.300 0.006 0.000 0.860 121 V CB 1.783 33.607 31.823 0.002 0.000 0.990 121 V HN -0.067 nan 8.190 nan 0.000 0.453 122 E N 5.527 125.731 120.200 0.006 0.000 2.102 122 E HA 0.422 4.772 4.350 0.000 0.000 0.263 122 E C -0.664 175.936 176.600 -0.000 0.000 0.894 122 E CA -0.626 55.778 56.400 0.006 0.000 0.746 122 E CB 0.945 30.648 29.700 0.005 0.000 1.129 122 E HN 0.658 nan 8.360 nan 0.000 0.416 123 I N 5.063 125.634 120.570 0.002 0.000 2.598 123 I HA -0.051 4.119 4.170 0.000 0.000 0.284 123 I C 1.355 177.468 176.117 -0.006 0.000 1.140 123 I CA -0.273 61.023 61.300 -0.006 0.000 1.420 123 I CB 1.090 39.093 38.000 0.004 0.000 1.387 123 I HN 0.512 nan 8.210 nan 0.000 0.553 124 V N 6.089 125.993 119.914 -0.017 0.000 2.273 124 V HA -0.139 3.981 4.120 0.000 0.000 0.242 124 V C 0.918 177.012 176.094 0.001 0.000 1.035 124 V CA 1.402 63.696 62.300 -0.010 0.000 1.013 124 V CB -0.503 31.307 31.823 -0.021 0.000 0.652 124 V HN 0.822 nan 8.190 nan 0.000 0.452 125 K N 0.211 120.612 120.400 0.002 0.000 2.530 125 K HA 0.390 4.710 4.320 0.000 0.000 0.230 125 K C -2.648 173.982 176.600 0.051 0.000 1.002 125 K CA -1.727 54.578 56.287 0.031 0.000 1.014 125 K CB 1.703 34.235 32.500 0.053 0.000 1.286 125 K HN 0.084 nan 8.250 nan 0.000 0.480 126 P HA -0.230 nan 4.420 nan 0.000 0.221 126 P C 0.634 177.965 177.300 0.052 0.000 1.145 126 P CA 1.067 64.191 63.100 0.040 0.000 0.795 126 P CB 0.170 31.884 31.700 0.024 0.000 0.775 127 Q N -0.795 119.037 119.800 0.053 0.000 2.253 127 Q HA -0.062 4.278 4.340 0.000 0.000 0.210 127 Q C 0.107 176.138 176.000 0.052 0.000 0.907 127 Q CA 0.194 56.021 55.803 0.040 0.000 0.948 127 Q CB -1.110 27.644 28.738 0.027 0.000 1.033 127 Q HN 0.402 nan 8.270 nan 0.000 0.471 128 H N 0.729 119.790 119.070 -0.015 0.000 2.646 128 H HA 0.266 4.822 4.556 0.000 0.000 0.325 128 H C -0.929 174.375 175.328 -0.040 0.000 1.075 128 H CA -0.367 55.668 56.048 -0.022 0.000 1.421 128 H CB 1.153 30.901 29.762 -0.022 0.000 1.461 128 H HN -0.044 nan 8.280 nan 0.000 0.525 129 V N 7.870 127.455 119.914 -0.549 0.000 2.432 129 V HA 0.010 4.130 4.120 0.000 0.000 0.275 129 V C 0.819 176.634 176.094 -0.465 0.000 1.043 129 V CA -0.137 61.915 62.300 -0.413 0.000 0.925 129 V CB 1.055 32.685 31.823 -0.322 0.000 0.985 129 V HN 0.692 nan 8.190 nan 0.000 0.466 130 I N 3.137 123.566 120.570 -0.235 0.000 2.947 130 I HA 0.226 4.396 4.170 0.000 0.000 0.263 130 I C 0.738 176.766 176.117 -0.148 0.000 1.130 130 I CA 1.081 62.319 61.300 -0.104 0.000 1.448 130 I CB 0.399 38.397 38.000 -0.003 0.000 1.222 130 I HN 0.684 nan 8.210 nan 0.000 0.453 131 C N -0.689 118.475 119.300 -0.227 0.000 3.171 131 C HA 0.505 4.965 4.460 0.000 0.000 0.336 131 C C -1.368 173.438 174.990 -0.307 0.000 1.198 131 C CA -0.688 58.211 59.018 -0.198 0.000 1.319 131 C CB 0.442 28.138 27.740 -0.074 0.000 1.682 131 C HN 0.422 nan 8.230 nan 0.000 0.497 132 H N 3.267 122.321 119.070 -0.025 0.000 2.488 132 H HA 0.582 5.138 4.556 0.000 0.000 0.322 132 H C -0.498 174.820 175.328 -0.017 0.000 1.078 132 H CA -0.175 55.859 56.048 -0.023 0.000 1.260 132 H CB 0.983 30.730 29.762 -0.025 0.000 1.425 132 H HN 0.543 nan 8.280 nan 0.000 0.471 133 L N 3.162 124.434 121.223 0.082 0.000 2.257 133 L HA 0.184 4.524 4.340 0.000 0.000 0.290 133 L C 1.279 178.176 176.870 0.044 0.000 1.044 133 L CA -0.355 54.512 54.840 0.045 0.000 0.810 133 L CB 1.345 43.415 42.059 0.020 0.000 1.193 133 L HN 0.854 nan 8.230 nan 0.000 0.425 134 T N -1.904 112.670 114.554 0.032 0.000 2.852 134 T HA -0.051 4.299 4.350 0.000 0.000 0.256 134 T C 0.644 175.351 174.700 0.012 0.000 1.038 134 T CA 0.133 62.245 62.100 0.019 0.000 1.141 134 T CB 0.042 68.916 68.868 0.010 0.000 0.869 134 T HN 0.418 nan 8.240 nan 0.000 0.439 135 D N 2.241 122.647 120.400 0.010 0.000 2.312 135 D HA 0.106 4.746 4.640 0.000 0.000 0.252 135 D C 1.299 177.603 176.300 0.007 0.000 1.150 135 D CA -0.444 53.560 54.000 0.006 0.000 0.870 135 D CB 1.328 42.131 40.800 0.004 0.000 1.153 135 D HN 0.628 nan 8.370 nan 0.000 0.457 136 E N 2.203 122.406 120.200 0.006 0.000 2.268 136 E HA -0.169 4.181 4.350 0.000 0.000 0.195 136 E C 0.461 177.064 176.600 0.005 0.000 0.995 136 E CA 0.839 57.243 56.400 0.006 0.000 0.836 136 E CB -0.274 29.429 29.700 0.005 0.000 0.763 136 E HN 0.490 nan 8.360 nan 0.000 0.491 137 N N 0.649 119.352 118.700 0.004 0.000 2.336 137 N HA 0.150 4.890 4.740 0.000 0.000 0.189 137 N C -0.321 175.192 175.510 0.004 0.000 1.113 137 N CA -0.116 52.936 53.050 0.004 0.000 0.858 137 N CB 0.603 39.092 38.487 0.003 0.000 0.970 137 N HN 0.124 nan 8.380 nan 0.000 0.471 138 A N 0.801 123.623 122.820 0.004 0.000 2.289 138 A HA 0.429 4.750 4.320 0.000 0.000 0.298 138 A C 0.091 177.677 177.584 0.003 0.000 1.208 138 A CA -0.226 51.813 52.037 0.004 0.000 0.845 138 A CB 0.925 19.928 19.000 0.005 0.000 1.125 138 A HN 0.073 nan 8.150 nan 0.000 0.517 139 S N 1.146 116.847 115.700 0.003 0.000 2.638 139 S HA 0.754 5.224 4.470 0.000 0.000 0.298 139 S C -0.812 173.788 174.600 0.000 0.000 1.111 139 S CA -0.447 57.754 58.200 0.002 0.000 1.027 139 S CB 0.835 64.037 63.200 0.002 0.000 1.064 139 S HN 0.996 nan 8.310 nan 0.000 0.525 140 I N 2.196 122.765 120.570 -0.001 0.000 2.569 140 I HA 0.660 4.830 4.170 0.000 0.000 0.290 140 I C -1.355 174.760 176.117 -0.003 0.000 1.088 140 I CA 0.242 61.540 61.300 -0.003 0.000 1.047 140 I CB 1.972 39.967 38.000 -0.008 0.000 1.237 140 I HN 0.573 nan 8.210 nan 0.000 0.421 141 S N 7.186 122.885 115.700 -0.002 0.000 2.566 141 S HA 0.813 5.283 4.470 0.000 0.000 0.273 141 S C -1.015 173.584 174.600 -0.002 0.000 1.157 141 S CA -0.605 57.594 58.200 -0.002 0.000 0.938 141 S CB 1.562 64.761 63.200 -0.000 0.000 1.087 141 S HN 0.521 nan 8.310 nan 0.000 0.474 142 M N 1.846 121.445 119.600 -0.003 0.000 2.631 142 M HA 0.587 5.067 4.480 0.000 0.000 0.288 142 M C -0.582 175.715 176.300 -0.004 0.000 1.260 142 M CA -0.547 54.752 55.300 -0.003 0.000 0.842 142 M CB 1.476 34.074 32.600 -0.004 0.000 1.743 142 M HN 0.313 nan 8.290 nan 0.000 0.461 143 R N 1.145 121.643 120.500 -0.003 0.000 3.463 143 R HA 0.510 4.850 4.340 0.000 0.000 0.303 143 R C -1.026 175.271 176.300 -0.005 0.000 1.370 143 R CA 0.014 56.111 56.100 -0.004 0.000 1.524 143 R CB -0.688 29.611 30.300 -0.001 0.000 1.389 143 R HN 0.609 nan 8.270 nan 0.000 0.640 144 I N 2.705 123.270 120.570 -0.008 0.000 2.664 144 I HA -0.055 4.115 4.170 0.000 0.000 0.284 144 I C 0.519 176.630 176.117 -0.010 0.000 1.154 144 I CA 0.486 61.779 61.300 -0.012 0.000 1.402 144 I CB 0.073 38.063 38.000 -0.017 0.000 1.395 144 I HN 0.253 nan 8.210 nan 0.000 0.545 145 K N 5.719 126.116 120.400 -0.005 0.000 2.270 145 K HA 0.721 5.041 4.320 0.000 0.000 0.255 145 K C -1.294 175.310 176.600 0.008 0.000 0.936 145 K CA -0.875 55.412 56.287 0.001 0.000 0.809 145 K CB 2.318 34.822 32.500 0.006 0.000 1.131 145 K HN 0.238 nan 8.250 nan 0.000 0.427 146 V N 3.026 122.948 119.914 0.013 0.000 2.398 146 V HA 0.192 4.312 4.120 0.000 0.000 0.286 146 V C -0.362 175.767 176.094 0.059 0.000 1.026 146 V CA -0.587 61.732 62.300 0.031 0.000 0.868 146 V CB 1.185 33.018 31.823 0.015 0.000 0.982 146 V HN 0.810 nan 8.190 nan 0.000 0.443 147 Q N 2.305 122.179 119.800 0.123 0.000 2.838 147 Q HA 0.657 4.997 4.340 0.000 0.000 0.189 147 Q C -0.065 175.999 176.000 0.106 0.000 1.029 147 Q CA -0.733 55.134 55.803 0.106 0.000 0.919 147 Q CB 0.786 29.589 28.738 0.109 0.000 2.121 147 Q HN 0.604 nan 8.270 nan 0.000 0.455 148 R N 0.058 120.508 120.500 -0.084 0.000 2.985 148 R HA 0.463 4.803 4.340 0.000 0.000 0.259 148 R C -0.605 175.325 176.300 -0.617 0.000 1.815 148 R CA -0.085 55.848 56.100 -0.278 0.000 1.278 148 R CB -0.019 30.208 30.300 -0.122 0.000 1.403 148 R HN 0.722 nan 8.270 nan 0.000 0.534 149 G N 1.015 108.865 108.800 -1.584 0.000 2.714 149 G HA2 0.199 4.159 3.960 0.000 0.000 0.197 149 G HA3 0.199 4.159 3.960 0.000 0.000 0.197 149 G C 0.152 174.668 174.900 -0.640 0.000 1.449 149 G CA -0.336 44.083 45.100 -1.136 0.000 1.065 149 G HN 0.362 nan 8.290 nan 0.000 0.575 150 R N -0.269 120.057 120.500 -0.290 0.000 2.629 150 R HA 0.367 4.707 4.340 0.000 0.000 0.408 150 R C 0.335 176.711 176.300 0.126 0.000 1.057 150 R CA -0.076 55.993 56.100 -0.052 0.000 1.119 150 R CB 0.233 30.520 30.300 -0.022 0.000 1.403 150 R HN 1.243 nan 8.270 nan 0.000 0.576 151 G N 1.123 110.119 108.800 0.326 0.000 3.373 151 G HA2 -0.132 3.828 3.960 0.000 0.000 0.685 151 G HA3 -0.132 3.828 3.960 0.000 0.000 0.685 151 G C -1.010 174.147 174.900 0.428 0.000 1.166 151 G CA -0.970 44.346 45.100 0.359 0.000 1.063 151 G HN 0.189 nan 8.290 nan 0.000 0.481 152 Y N -2.486 117.915 120.300 0.168 0.000 2.564 152 Y HA -0.091 4.459 4.550 0.001 0.000 0.026 152 Y C 0.593 176.562 175.900 0.115 0.000 1.760 152 Y CA 0.813 58.947 58.100 0.057 0.000 1.378 152 Y CB -0.839 37.645 38.460 0.040 0.000 2.026 152 Y HN 1.216 nan 8.280 nan 0.000 0.263 153 V N 5.565 125.594 119.914 0.192 0.000 2.445 153 V HA 0.348 4.468 4.120 0.000 0.000 0.283 153 V C -2.145 174.013 176.094 0.107 0.000 1.014 153 V CA -1.730 60.668 62.300 0.164 0.000 0.852 153 V CB 1.848 33.782 31.823 0.185 0.000 1.021 153 V HN 0.434 nan 8.190 nan 0.000 0.435 154 P HA 0.105 nan 4.420 nan 0.000 0.264 154 P C 0.747 178.079 177.300 0.054 0.000 1.183 154 P CA 0.241 63.383 63.100 0.070 0.000 0.763 154 P CB 0.999 32.734 31.700 0.058 0.000 0.807 155 A N 2.833 125.678 122.820 0.042 0.000 2.016 155 A HA -0.112 4.208 4.320 0.000 0.000 0.217 155 A C 2.095 179.701 177.584 0.036 0.000 1.162 155 A CA 1.613 53.670 52.037 0.033 0.000 0.662 155 A CB -1.285 17.727 19.000 0.021 0.000 0.812 155 A HN 0.583 nan 8.150 nan 0.000 0.450 156 S N -0.609 115.113 115.700 0.036 0.000 2.382 156 S HA -0.145 4.325 4.470 0.000 0.000 0.228 156 S C 1.786 176.408 174.600 0.036 0.000 1.027 156 S CA 1.899 60.120 58.200 0.036 0.000 0.991 156 S CB -1.064 62.155 63.200 0.031 0.000 0.823 156 S HN 0.451 nan 8.310 nan 0.000 0.469 157 T N 2.090 116.666 114.554 0.037 0.000 2.857 157 T HA 0.072 4.422 4.350 0.000 0.000 0.266 157 T C 2.001 176.723 174.700 0.037 0.000 1.048 157 T CA 0.858 62.980 62.100 0.037 0.000 1.139 157 T CB -0.109 68.784 68.868 0.041 0.000 0.874 157 T HN 0.294 nan 8.240 nan 0.000 0.455 158 R N 0.279 120.803 120.500 0.041 0.000 2.082 158 R HA 0.240 4.580 4.340 0.000 0.000 0.218 158 R C 0.971 177.296 176.300 0.041 0.000 1.171 158 R CA 0.822 56.947 56.100 0.041 0.000 0.914 158 R CB -0.740 29.586 30.300 0.043 0.000 0.806 158 R HN 0.283 nan 8.270 nan 0.000 0.453 166 R N 2.261 122.762 120.500 0.002 0.000 2.803 166 R HA 0.645 4.985 4.340 0.000 0.000 0.276 166 R C -2.838 173.470 176.300 0.013 0.000 0.978 166 R CA -1.884 54.219 56.100 0.005 0.000 0.939 166 R CB 0.176 30.479 30.300 0.005 0.000 1.179 166 R HN -0.052 nan 8.270 nan 0.000 0.472 167 P HA 0.132 nan 4.420 nan 0.000 0.263 167 P C 0.066 177.380 177.300 0.024 0.000 1.247 167 P CA -0.097 63.019 63.100 0.027 0.000 0.876 167 P CB 0.226 31.942 31.700 0.027 0.000 0.928 168 I N 1.720 122.305 120.570 0.026 0.000 3.809 168 I HA 0.137 4.307 4.170 0.000 0.000 0.245 168 I C 2.030 178.161 176.117 0.024 0.000 1.119 168 I CA 0.864 62.177 61.300 0.022 0.000 1.597 168 I CB -1.288 36.723 38.000 0.018 0.000 1.605 168 I HN 0.328 nan 8.210 nan 0.000 0.441 169 G N -0.009 108.808 108.800 0.028 0.000 2.492 169 G HA2 0.055 4.015 3.960 0.000 0.000 0.214 169 G HA3 0.055 4.015 3.960 0.000 0.000 0.214 169 G C 0.923 175.843 174.900 0.035 0.000 1.147 169 G CA 0.223 45.340 45.100 0.028 0.000 0.809 169 G HN 0.262 nan 8.290 nan 0.000 0.533 170 R N -1.818 118.713 120.500 0.051 0.000 3.794 170 R HA -0.193 4.147 4.340 0.000 0.000 0.485 170 R C 0.202 176.538 176.300 0.061 0.000 0.241 170 R CA 0.687 56.833 56.100 0.077 0.000 1.522 170 R CB -1.575 28.765 30.300 0.066 0.000 0.988 170 R HN 0.261 nan 8.270 nan 0.000 0.570 171 L N 2.703 123.941 121.223 0.025 0.000 2.499 171 L HA 0.155 4.495 4.340 0.000 0.000 0.273 171 L C -0.052 176.800 176.870 -0.029 0.000 1.195 171 L CA 1.035 55.842 54.840 -0.056 0.000 0.882 171 L CB -0.227 41.765 42.059 -0.112 0.000 1.133 171 L HN 0.309 nan 8.230 nan 0.000 0.483 172 L N 5.466 126.671 121.223 -0.030 0.000 2.271 172 L HA 0.708 5.048 4.340 0.000 0.000 0.265 172 L C -0.084 176.773 176.870 -0.022 0.000 1.013 172 L CA -0.895 53.937 54.840 -0.013 0.000 0.820 172 L CB 1.922 43.986 42.059 0.007 0.000 1.352 172 L HN 0.507 nan 8.230 nan 0.000 0.443 173 V N -3.510 116.394 119.914 -0.016 0.000 3.155 173 V HA 0.596 4.716 4.120 0.000 0.000 0.313 173 V C -0.694 175.389 176.094 -0.018 0.000 1.162 173 V CA -0.898 61.389 62.300 -0.020 0.000 1.048 173 V CB 1.849 33.655 31.823 -0.028 0.000 1.092 173 V HN 0.592 nan 8.190 nan 0.000 0.447 174 D N 0.479 120.868 120.400 -0.020 0.000 2.325 174 D HA 0.733 5.373 4.640 0.000 0.000 0.262 174 D C 0.137 176.383 176.300 -0.091 0.000 1.263 174 D CA 0.809 54.798 54.000 -0.018 0.000 1.020 174 D CB 0.625 41.433 40.800 0.014 0.000 1.117 174 D HN 1.199 nan 8.370 nan 0.000 0.545 175 A N -1.245 121.489 122.820 -0.144 0.000 2.602 175 A HA 0.617 4.938 4.320 0.000 0.000 0.290 175 A C -1.278 175.973 177.584 -0.554 0.000 1.114 175 A CA -0.505 51.293 52.037 -0.399 0.000 0.683 175 A CB 1.168 19.843 19.000 -0.542 0.000 1.281 175 A HN 0.876 nan 8.150 nan 0.000 0.416 176 C N -1.703 117.108 119.300 -0.815 0.000 2.996 176 C HA 0.506 4.966 4.460 0.000 0.000 0.221 176 C C 0.298 174.908 174.990 -0.634 0.000 1.122 176 C CA -0.721 57.718 59.018 -0.965 0.000 1.040 176 C CB -2.328 24.952 27.740 -0.767 0.000 1.804 176 C HN 0.774 nan 8.230 nan 0.000 0.659 177 Y N 2.089 122.214 120.300 -0.292 0.000 2.333 177 Y HA -0.069 4.481 4.550 -0.000 0.000 0.290 177 Y C 2.054 177.880 175.900 -0.123 0.000 1.144 177 Y CA 1.412 59.420 58.100 -0.154 0.000 1.228 177 Y CB -0.463 37.944 38.460 -0.088 0.000 0.985 177 Y HN 0.722 nan 8.280 nan 0.000 0.542 178 S N 1.409 117.100 115.700 -0.015 0.000 2.571 178 S HA 0.011 4.481 4.470 0.000 0.000 0.297 178 S C -1.995 172.611 174.600 0.009 0.000 1.234 178 S CA -1.135 57.088 58.200 0.037 0.000 1.120 178 S CB 0.831 64.106 63.200 0.124 0.000 0.923 178 S HN 0.058 nan 8.310 nan 0.000 0.504 179 P HA -0.055 nan 4.420 nan 0.000 0.205 179 P C 0.932 178.251 177.300 0.032 0.000 1.193 179 P CA 0.271 63.384 63.100 0.021 0.000 0.929 179 P CB -0.003 31.713 31.700 0.027 0.000 0.772 180 V N -0.038 119.903 119.914 0.046 0.000 2.732 180 V HA 0.044 4.164 4.120 0.000 0.000 0.297 180 V C 0.760 176.899 176.094 0.075 0.000 1.060 180 V CA 0.234 62.568 62.300 0.057 0.000 1.038 180 V CB 0.891 32.748 31.823 0.056 0.000 1.003 180 V HN 0.057 nan 8.190 nan 0.000 0.481 181 E N 4.219 124.466 120.200 0.077 0.000 2.526 181 E HA 0.257 4.607 4.350 0.000 0.000 0.208 181 E C -0.118 176.527 176.600 0.075 0.000 0.997 181 E CA 0.011 56.466 56.400 0.092 0.000 0.961 181 E CB 0.318 30.075 29.700 0.095 0.000 1.030 181 E HN 0.723 nan 8.360 nan 0.000 0.483 182 R N 0.218 120.760 120.500 0.070 0.000 2.561 182 R HA 0.466 4.806 4.340 0.000 0.000 0.266 182 R C -1.483 174.861 176.300 0.073 0.000 1.091 182 R CA -0.653 55.486 56.100 0.065 0.000 0.927 182 R CB 0.902 31.235 30.300 0.055 0.000 1.240 182 R HN -0.175 nan 8.270 nan 0.000 0.449 183 I N 1.898 122.514 120.570 0.077 0.000 2.498 183 I HA 0.694 4.864 4.170 0.000 0.000 0.290 183 I C -0.302 175.883 176.117 0.114 0.000 1.032 183 I CA -0.701 60.653 61.300 0.091 0.000 1.073 183 I CB 1.568 39.619 38.000 0.086 0.000 1.251 183 I HN 0.967 nan 8.210 nan 0.000 0.426 184 A N 6.298 129.190 122.820 0.119 0.000 2.479 184 A HA 0.936 5.256 4.320 0.000 0.000 0.296 184 A C -1.692 175.998 177.584 0.177 0.000 1.121 184 A CA -0.457 51.647 52.037 0.112 0.000 0.743 184 A CB 2.113 21.129 19.000 0.026 0.000 1.323 184 A HN 0.666 nan 8.150 nan 0.000 0.415 185 Y N -0.709 119.607 120.300 0.026 0.000 2.504 185 Y HA 0.729 5.279 4.550 -0.000 0.000 0.344 185 Y C -0.787 175.120 175.900 0.012 0.000 1.023 185 Y CA -1.147 56.961 58.100 0.013 0.000 1.020 185 Y CB 0.915 39.378 38.460 0.004 0.000 1.282 185 Y HN 0.691 nan 8.280 nan 0.000 0.454 186 N N 1.350 120.082 118.700 0.053 0.000 2.402 186 N HA 0.609 5.349 4.740 0.000 0.000 0.294 186 N C -0.277 175.259 175.510 0.044 0.000 1.203 186 N CA -1.031 52.012 53.050 -0.011 0.000 0.838 186 N CB 2.732 41.215 38.487 -0.006 0.000 1.306 186 N HN 0.440 nan 8.380 nan 0.000 0.510 187 V N 0.445 120.377 119.914 0.030 0.000 2.388 187 V HA 0.038 4.158 4.120 0.000 0.000 0.217 187 V C -0.171 175.933 176.094 0.018 0.000 1.085 187 V CA 0.726 63.044 62.300 0.029 0.000 1.092 187 V CB -0.793 31.092 31.823 0.103 0.000 0.695 187 V HN 0.813 nan 8.190 nan 0.000 0.482 188 E N -0.477 119.742 120.200 0.031 0.000 7.490 188 E HA -0.140 4.211 4.350 0.000 0.000 0.427 188 E C -0.506 176.111 176.600 0.028 0.000 0.456 188 E CA 0.154 56.570 56.400 0.026 0.000 0.812 188 E CB -0.615 29.097 29.700 0.020 0.000 0.952 188 E HN 0.802 nan 8.360 nan 0.000 0.270 189 A N 2.497 125.336 122.820 0.032 0.000 2.320 189 A HA 0.653 4.973 4.320 0.000 0.000 0.287 189 A C 0.574 178.175 177.584 0.028 0.000 1.181 189 A CA 0.291 52.349 52.037 0.035 0.000 0.831 189 A CB 0.790 19.812 19.000 0.037 0.000 1.102 189 A HN 0.771 nan 8.150 nan 0.000 0.513 190 A N 3.070 125.907 122.820 0.028 0.000 2.448 190 A HA 0.515 4.836 4.320 0.000 0.000 0.239 190 A C 0.423 178.020 177.584 0.022 0.000 1.080 190 A CA -0.170 51.881 52.037 0.023 0.000 0.779 190 A CB 0.159 19.174 19.000 0.024 0.000 1.026 190 A HN 0.706 nan 8.150 nan 0.000 0.499 191 R N 1.318 121.829 120.500 0.018 0.000 2.587 191 R HA 0.291 4.632 4.340 0.000 0.000 0.283 191 R C -0.084 176.225 176.300 0.015 0.000 1.472 191 R CA -0.256 55.854 56.100 0.017 0.000 1.578 191 R CB -0.355 29.954 30.300 0.014 0.000 1.130 191 R HN 0.662 nan 8.270 nan 0.000 0.602 192 V N -1.050 118.874 119.914 0.016 0.000 3.441 192 V HA 0.340 4.460 4.120 0.000 0.000 0.300 192 V C 0.624 176.726 176.094 0.012 0.000 1.062 192 V CA -0.312 61.996 62.300 0.014 0.000 1.064 192 V CB 1.174 33.007 31.823 0.016 0.000 1.197 192 V HN 0.325 nan 8.190 nan 0.000 0.451 193 E N -0.980 119.226 120.200 0.010 0.000 2.526 193 E HA 0.145 4.495 4.350 0.000 0.000 0.208 193 E C 1.388 177.993 176.600 0.008 0.000 0.997 193 E CA 0.343 56.748 56.400 0.009 0.000 0.961 193 E CB 0.707 30.412 29.700 0.007 0.000 1.030 193 E HN 0.828 nan 8.360 nan 0.000 0.483 194 Q N 0.503 120.309 119.800 0.010 0.000 2.103 194 Q HA 0.072 4.412 4.340 0.000 0.000 0.193 194 Q C 0.689 176.695 176.000 0.010 0.000 0.986 194 Q CA 0.774 56.582 55.803 0.009 0.000 0.834 194 Q CB 0.352 29.096 28.738 0.009 0.000 0.915 194 Q HN 0.120 nan 8.270 nan 0.000 0.483 195 R N -1.361 119.147 120.500 0.014 0.000 3.378 195 R HA 0.402 4.742 4.340 0.000 0.000 0.224 195 R C 1.030 177.343 176.300 0.020 0.000 1.689 195 R CA 0.230 56.340 56.100 0.016 0.000 0.985 195 R CB -0.389 29.922 30.300 0.018 0.000 1.957 195 R HN 0.142 nan 8.270 nan 0.000 0.541 196 T N -4.541 110.027 114.554 0.024 0.000 3.058 196 T HA 0.114 4.464 4.350 0.000 0.000 0.247 196 T C 0.300 175.021 174.700 0.035 0.000 0.987 196 T CA 0.258 62.374 62.100 0.027 0.000 1.062 196 T CB -0.266 68.616 68.868 0.023 0.000 1.048 196 T HN 0.418 nan 8.240 nan 0.000 0.468 197 D N 1.705 122.130 120.400 0.041 0.000 2.545 197 D HA 0.356 4.996 4.640 0.000 0.000 0.227 197 D C -0.775 175.566 176.300 0.067 0.000 1.150 197 D CA -0.054 53.979 54.000 0.055 0.000 1.046 197 D CB -0.930 39.906 40.800 0.060 0.000 1.098 197 D HN 0.459 nan 8.370 nan 0.000 0.502 198 L N 2.097 123.356 121.223 0.060 0.000 2.482 198 L HA 0.389 4.729 4.340 0.000 0.000 0.263 198 L C -0.504 176.399 176.870 0.055 0.000 0.957 198 L CA -0.946 53.932 54.840 0.063 0.000 0.836 198 L CB 2.296 44.384 42.059 0.050 0.000 1.324 198 L HN -0.006 nan 8.230 nan 0.000 0.406 199 D N 1.434 121.869 120.400 0.058 0.000 2.621 199 D HA 0.620 5.260 4.640 0.000 0.000 0.255 199 D C -0.946 175.370 176.300 0.026 0.000 1.122 199 D CA -0.447 53.578 54.000 0.042 0.000 1.096 199 D CB 1.649 42.475 40.800 0.044 0.000 1.282 199 D HN 0.400 nan 8.370 nan 0.000 0.619 200 K N -0.104 120.303 120.400 0.012 0.000 2.501 200 K HA 0.393 4.713 4.320 0.000 0.000 0.252 200 K C -0.039 176.558 176.600 -0.005 0.000 0.934 200 K CA -0.730 55.560 56.287 0.006 0.000 0.797 200 K CB 2.338 34.844 32.500 0.010 0.000 1.270 200 K HN 0.162 nan 8.250 nan 0.000 0.431 201 L N 2.820 124.040 121.223 -0.006 0.000 1.961 201 L HA -0.036 4.305 4.340 0.000 0.000 0.210 201 L C -0.165 176.716 176.870 0.018 0.000 1.072 201 L CA 1.695 56.531 54.840 -0.007 0.000 0.749 201 L CB -0.156 41.898 42.059 -0.008 0.000 0.889 201 L HN 0.700 nan 8.230 nan 0.000 0.432 202 V N 0.919 120.843 119.914 0.017 0.000 3.865 202 V HA -0.243 3.877 4.120 0.000 0.000 0.463 202 V C -0.222 175.898 176.094 0.044 0.000 0.682 202 V CA 0.775 63.090 62.300 0.025 0.000 1.913 202 V CB -1.829 30.011 31.823 0.028 0.000 2.326 202 V HN 0.299 nan 8.190 nan 0.000 0.496 203 I N 4.561 125.150 120.570 0.031 0.000 2.404 203 I HA 0.521 4.691 4.170 0.000 0.000 0.293 203 I C 0.424 176.556 176.117 0.024 0.000 0.992 203 I CA -0.446 60.881 61.300 0.044 0.000 1.149 203 I CB 1.925 39.943 38.000 0.030 0.000 1.315 203 I HN 0.594 nan 8.210 nan 0.000 0.446 204 E N 7.136 127.376 120.200 0.067 0.000 2.151 204 E HA 0.527 4.877 4.350 0.000 0.000 0.275 204 E C -0.855 175.802 176.600 0.096 0.000 0.936 204 E CA -0.584 55.878 56.400 0.104 0.000 0.777 204 E CB 2.587 32.447 29.700 0.268 0.000 1.108 204 E HN 0.458 nan 8.360 nan 0.000 0.401 205 M N 2.600 122.203 119.600 0.005 0.000 2.395 205 M HA 0.262 4.742 4.480 0.000 0.000 0.307 205 M C -1.226 175.153 176.300 0.132 0.000 1.091 205 M CA -0.487 54.844 55.300 0.052 0.000 0.919 205 M CB 1.902 34.500 32.600 -0.003 0.000 1.662 205 M HN 0.443 nan 8.290 nan 0.000 0.440 206 E N 3.339 123.625 120.200 0.143 0.000 2.751 206 E HA 0.283 4.633 4.350 0.000 0.000 0.219 206 E C -1.230 175.419 176.600 0.082 0.000 1.060 206 E CA -0.285 56.203 56.400 0.146 0.000 0.893 206 E CB 0.883 30.657 29.700 0.124 0.000 1.300 206 E HN 0.687 nan 8.360 nan 0.000 0.433 207 T N 2.229 116.820 114.554 0.062 0.000 2.913 207 T HA -0.009 4.341 4.350 0.000 0.000 0.297 207 T C 1.394 176.115 174.700 0.035 0.000 1.029 207 T CA -0.607 61.517 62.100 0.040 0.000 1.104 207 T CB 0.729 69.612 68.868 0.024 0.000 0.964 207 T HN 0.517 nan 8.240 nan 0.000 0.532 208 N N 1.646 120.360 118.700 0.023 0.000 2.364 208 N HA -0.013 4.727 4.740 0.000 0.000 0.183 208 N C 1.202 176.718 175.510 0.009 0.000 1.022 208 N CA 1.108 54.166 53.050 0.012 0.000 0.883 208 N CB -0.273 38.210 38.487 -0.007 0.000 0.965 208 N HN 0.982 nan 8.380 nan 0.000 0.438 209 G N -2.646 106.160 108.800 0.010 0.000 2.151 209 G HA2 -0.176 3.784 3.960 0.000 0.000 0.140 209 G HA3 -0.176 3.784 3.960 0.000 0.000 0.140 209 G C 0.567 175.468 174.900 0.002 0.000 1.020 209 G CA 0.320 45.424 45.100 0.008 0.000 0.688 209 G HN 0.378 nan 8.290 nan 0.000 0.500 210 T N 0.247 114.802 114.554 0.001 0.000 2.988 210 T HA 0.365 4.715 4.350 0.000 0.000 0.240 210 T C 0.740 175.442 174.700 0.004 0.000 1.014 210 T CA 0.954 63.054 62.100 0.001 0.000 1.155 210 T CB 0.400 69.270 68.868 0.002 0.000 0.872 210 T HN 0.194 nan 8.240 nan 0.000 0.440 211 I N 3.252 123.826 120.570 0.006 0.000 2.362 211 I HA 0.271 4.441 4.170 0.000 0.000 0.289 211 I C -0.673 175.445 176.117 0.002 0.000 0.994 211 I CA -1.342 59.961 61.300 0.005 0.000 1.158 211 I CB 1.270 39.274 38.000 0.007 0.000 1.315 211 I HN 0.235 nan 8.210 nan 0.000 0.451 212 D N 7.810 128.209 120.400 -0.002 0.000 2.443 212 D HA 0.060 4.700 4.640 0.000 0.000 0.239 212 D C -1.807 174.486 176.300 -0.013 0.000 1.136 212 D CA -1.335 52.661 54.000 -0.007 0.000 0.879 212 D CB 0.425 41.220 40.800 -0.007 0.000 1.195 212 D HN 0.282 nan 8.370 nan 0.000 0.443 213 P HA -0.253 nan 4.420 nan 0.000 0.216 213 P C 1.036 178.316 177.300 -0.033 0.000 1.150 213 P CA 1.486 64.563 63.100 -0.038 0.000 0.837 213 P CB 0.016 31.670 31.700 -0.077 0.000 0.786 214 E N 1.372 121.555 120.200 -0.029 0.000 2.110 214 E HA -0.216 4.134 4.350 0.000 0.000 0.193 214 E C 1.952 178.543 176.600 -0.016 0.000 0.988 214 E CA 1.186 57.572 56.400 -0.023 0.000 0.804 214 E CB -0.724 28.964 29.700 -0.019 0.000 0.745 214 E HN 0.468 nan 8.360 nan 0.000 0.458 215 E N 0.758 120.951 120.200 -0.012 0.000 2.400 215 E HA 0.135 4.485 4.350 0.000 0.000 0.195 215 E C 1.965 178.562 176.600 -0.006 0.000 1.012 215 E CA 0.478 56.874 56.400 -0.008 0.000 0.875 215 E CB 0.166 29.862 29.700 -0.006 0.000 0.859 215 E HN 0.269 nan 8.360 nan 0.000 0.498 216 A N 1.810 124.626 122.820 -0.006 0.000 1.898 216 A HA 0.026 4.346 4.320 0.000 0.000 0.214 216 A C 2.194 179.777 177.584 -0.002 0.000 1.183 216 A CA 0.830 52.866 52.037 -0.002 0.000 0.622 216 A CB -0.485 18.515 19.000 0.000 0.000 0.824 216 A HN 0.253 nan 8.150 nan 0.000 0.444 217 I N -0.793 119.773 120.570 -0.007 0.000 2.252 217 I HA -0.232 3.939 4.170 0.000 0.000 0.245 217 I C 2.720 178.834 176.117 -0.006 0.000 1.102 217 I CA 1.186 62.482 61.300 -0.006 0.000 1.385 217 I CB -0.387 37.606 38.000 -0.013 0.000 1.064 217 I HN 0.271 nan 8.210 nan 0.000 0.414 218 R N 0.206 120.702 120.500 -0.008 0.000 2.096 218 R HA -0.133 4.207 4.340 0.000 0.000 0.235 218 R C 2.472 178.770 176.300 -0.004 0.000 1.127 218 R CA 0.843 56.939 56.100 -0.007 0.000 0.968 218 R CB -0.355 29.940 30.300 -0.008 0.000 0.861 218 R HN 0.229 nan 8.270 nan 0.000 0.440 219 R N 1.144 121.642 120.500 -0.002 0.000 2.096 219 R HA -0.050 4.290 4.340 0.000 0.000 0.235 219 R C 1.979 178.281 176.300 0.002 0.000 1.127 219 R CA 1.645 57.745 56.100 0.000 0.000 0.968 219 R CB -0.383 29.917 30.300 0.001 0.000 0.861 219 R HN 0.239 nan 8.270 nan 0.000 0.440 220 A N 0.611 123.432 122.820 0.002 0.000 1.883 220 A HA -0.123 4.197 4.320 0.000 0.000 0.217 220 A C 2.354 179.939 177.584 0.001 0.000 1.186 220 A CA 2.024 54.063 52.037 0.003 0.000 0.624 220 A CB -0.732 18.270 19.000 0.004 0.000 0.822 220 A HN 0.444 nan 8.150 nan 0.000 0.444 221 A N -1.365 121.453 122.820 -0.003 0.000 2.014 221 A HA -0.001 4.319 4.320 0.000 0.000 0.218 221 A C 2.222 179.806 177.584 -0.001 0.000 1.163 221 A CA 2.028 54.062 52.037 -0.004 0.000 0.652 221 A CB -1.059 17.936 19.000 -0.009 0.000 0.808 221 A HN 0.432 nan 8.150 nan 0.000 0.449 222 T N 0.537 115.092 114.554 0.001 0.000 2.788 222 T HA -0.085 4.265 4.350 0.000 0.000 0.268 222 T C 1.737 176.441 174.700 0.007 0.000 1.044 222 T CA 1.455 63.557 62.100 0.003 0.000 1.139 222 T CB -0.404 68.465 68.868 0.002 0.000 0.867 222 T HN 0.469 nan 8.240 nan 0.000 0.454 223 I N 0.927 121.501 120.570 0.007 0.000 2.226 223 I HA -0.119 4.051 4.170 0.000 0.000 0.245 223 I C 2.407 178.534 176.117 0.016 0.000 1.100 223 I CA 0.875 62.181 61.300 0.011 0.000 1.374 223 I CB -0.385 37.621 38.000 0.010 0.000 1.057 223 I HN 0.213 nan 8.210 nan 0.000 0.413 224 L N 1.115 122.346 121.223 0.013 0.000 2.141 224 L HA -0.132 4.208 4.340 0.000 0.000 0.209 224 L C 2.699 179.585 176.870 0.026 0.000 1.094 224 L CA 2.027 56.877 54.840 0.016 0.000 0.763 224 L CB -0.897 41.165 42.059 0.005 0.000 0.908 224 L HN 0.216 nan 8.230 nan 0.000 0.437 225 A N 0.084 122.917 122.820 0.021 0.000 1.877 225 A HA -0.229 4.091 4.320 0.000 0.000 0.216 225 A C 1.977 179.586 177.584 0.041 0.000 1.186 225 A CA 1.656 53.709 52.037 0.028 0.000 0.620 225 A CB -0.523 18.487 19.000 0.016 0.000 0.822 225 A HN 0.591 nan 8.150 nan 0.000 0.443 226 E N -0.970 119.249 120.200 0.031 0.000 2.338 226 E HA -0.176 4.174 4.350 0.000 0.000 0.197 226 E C 1.581 178.207 176.600 0.044 0.000 1.007 226 E CA 0.941 57.359 56.400 0.030 0.000 0.849 226 E CB -0.032 29.678 29.700 0.017 0.000 0.774 226 E HN 0.652 nan 8.360 nan 0.000 0.506 227 Q N 0.372 120.207 119.800 0.058 0.000 2.282 227 Q HA 0.158 4.499 4.340 0.000 0.000 0.205 227 Q C 0.885 176.981 176.000 0.160 0.000 0.915 227 Q CA 0.205 56.057 55.803 0.082 0.000 0.949 227 Q CB 0.372 29.146 28.738 0.061 0.000 1.035 227 Q HN 0.242 nan 8.270 nan 0.000 0.484 228 L N -1.990 119.340 121.223 0.179 0.000 3.888 228 L HA 0.245 4.586 4.340 0.000 0.000 0.369 228 L C 0.551 177.598 176.870 0.294 0.000 1.200 228 L CA 0.167 55.220 54.840 0.354 0.000 1.268 228 L CB 0.504 42.683 42.059 0.200 0.000 1.573 228 L HN 0.052 nan 8.230 nan 0.000 0.632 229 E N 0.554 120.826 120.200 0.119 0.000 2.463 229 E HA -0.122 4.229 4.350 0.000 0.000 0.201 229 E C 1.736 178.328 176.600 -0.014 0.000 1.045 229 E CA 0.839 57.270 56.400 0.053 0.000 0.872 229 E CB 0.134 29.846 29.700 0.020 0.000 0.797 229 E HN 0.602 nan 8.360 nan 0.000 0.538 230 A N -0.259 122.488 122.820 -0.122 0.000 2.218 230 A HA 0.043 4.363 4.320 0.000 0.000 0.209 230 A C 1.199 178.496 177.584 -0.479 0.000 1.168 230 A CA 0.261 52.090 52.037 -0.347 0.000 0.804 230 A CB -0.089 18.602 19.000 -0.514 0.000 0.834 230 A HN 0.152 nan 8.150 nan 0.000 0.482 231 F N -2.576 117.375 119.950 0.002 0.000 2.720 231 F HA 0.174 4.701 4.527 0.000 0.000 0.301 231 F C 1.697 177.500 175.800 0.004 0.000 1.103 231 F CA 0.192 58.194 58.000 0.004 0.000 1.291 231 F CB 0.451 39.454 39.000 0.005 0.000 1.086 231 F HN 0.061 nan 8.300 nan 0.000 0.592 232 V N 0.140 120.142 119.914 0.147 0.000 3.623 232 V HA 0.041 4.161 4.120 0.000 0.000 0.271 232 V C 0.043 176.164 176.094 0.045 0.000 1.248 232 V CA 0.694 63.047 62.300 0.088 0.000 1.156 232 V CB -0.929 30.935 31.823 0.068 0.000 0.870 232 V HN 0.475 nan 8.190 nan 0.000 0.453 233 D N 0.778 121.193 120.400 0.024 0.000 3.133 233 D HA -0.168 4.472 4.640 0.000 0.000 0.239 233 D C -0.888 175.410 176.300 -0.003 0.000 1.136 233 D CA 0.521 54.522 54.000 0.002 0.000 0.898 233 D CB -1.060 39.748 40.800 0.014 0.000 0.959 233 D HN 0.300 nan 8.370 nan 0.000 0.415 234 L N 2.437 123.651 121.223 -0.016 0.000 2.334 234 L HA 0.498 4.839 4.340 0.000 0.000 0.273 234 L C 0.561 177.418 176.870 -0.021 0.000 1.013 234 L CA -0.710 54.122 54.840 -0.013 0.000 0.816 234 L CB 1.648 43.701 42.059 -0.010 0.000 1.278 234 L HN 0.309 nan 8.230 nan 0.000 0.431 235 R N 1.850 122.341 120.500 -0.016 0.000 3.641 235 R HA 0.157 4.497 4.340 0.000 0.000 0.189 235 R C -1.394 174.894 176.300 -0.020 0.000 1.706 235 R CA -0.219 55.871 56.100 -0.017 0.000 1.311 235 R CB -0.946 29.347 30.300 -0.012 0.000 1.330 235 R HN 0.335 nan 8.270 nan 0.000 0.727 236 D N 2.107 122.491 120.400 -0.027 0.000 2.404 236 D HA 0.129 4.769 4.640 0.000 0.000 0.267 236 D C -0.665 175.615 176.300 -0.034 0.000 1.194 236 D CA -0.522 53.461 54.000 -0.029 0.000 0.910 236 D CB 1.854 42.635 40.800 -0.032 0.000 1.090 236 D HN 0.078 nan 8.370 nan 0.000 0.511 237 V N 3.178 123.075 119.914 -0.027 0.000 2.221 237 V HA 0.334 4.455 4.120 0.000 0.000 0.258 237 V C 0.245 176.324 176.094 -0.025 0.000 1.179 237 V CA -0.359 61.924 62.300 -0.028 0.000 1.022 237 V CB -0.322 31.487 31.823 -0.023 0.000 1.228 237 V HN 0.166 nan 8.190 nan 0.000 0.487 238 R N 2.347 122.830 120.500 -0.028 0.000 2.686 238 R HA 0.632 4.972 4.340 0.000 0.000 0.286 238 R C -0.575 175.710 176.300 -0.025 0.000 0.969 238 R CA -0.763 55.323 56.100 -0.024 0.000 0.898 238 R CB 1.493 31.780 30.300 -0.022 0.000 1.183 238 R HN 0.451 nan 8.270 nan 0.000 0.456 239 Q N 2.453 122.241 119.800 -0.021 0.000 2.314 239 Q HA 0.233 4.573 4.340 0.000 0.000 0.258 239 Q C -1.456 174.532 176.000 -0.019 0.000 0.954 239 Q CA -0.998 54.793 55.803 -0.020 0.000 0.890 239 Q CB 0.220 28.948 28.738 -0.016 0.000 1.210 239 Q HN 0.391 nan 8.270 nan 0.000 0.410 240 P HA -0.081 nan 4.420 nan 0.000 0.198 240 P C -0.866 176.427 177.300 -0.012 0.000 1.020 240 P CA 0.675 63.766 63.100 -0.016 0.000 0.835 240 P CB 0.345 32.036 31.700 -0.016 0.000 0.659 241 E N -0.785 119.409 120.200 -0.010 0.000 2.220 241 E HA 0.322 4.672 4.350 0.000 0.000 0.256 241 E C -0.943 175.651 176.600 -0.009 0.000 0.881 241 E CA -0.408 55.987 56.400 -0.008 0.000 0.766 241 E CB 1.396 31.093 29.700 -0.005 0.000 1.187 241 E HN -0.021 nan 8.360 nan 0.000 0.419 242 V N 0.217 120.125 119.914 -0.010 0.000 2.776 242 V HA 0.415 4.535 4.120 0.000 0.000 0.332 242 V C -0.093 175.995 176.094 -0.011 0.000 1.201 242 V CA -0.780 61.514 62.300 -0.010 0.000 1.401 242 V CB -0.544 31.273 31.823 -0.011 0.000 1.552 242 V HN 0.342 nan 8.190 nan 0.000 0.605 243 K N 1.311 121.706 120.400 -0.010 0.000 2.143 243 K HA 0.638 4.958 4.320 0.000 0.000 0.272 243 K C -0.706 175.887 176.600 -0.012 0.000 1.001 243 K CA -0.312 55.968 56.287 -0.011 0.000 0.915 243 K CB 1.492 33.987 32.500 -0.008 0.000 1.047 243 K HN 0.426 nan 8.250 nan 0.000 0.458 244 E N 2.235 122.426 120.200 -0.016 0.000 2.235 244 E HA 0.189 4.539 4.350 0.000 0.000 0.252 244 E C -1.509 175.077 176.600 -0.024 0.000 0.886 244 E CA -0.523 55.866 56.400 -0.019 0.000 0.767 244 E CB 1.404 31.092 29.700 -0.021 0.000 1.205 244 E HN 0.282 nan 8.360 nan 0.000 0.421 245 E N 2.928 123.115 120.200 -0.022 0.000 2.145 245 E HA 0.375 4.725 4.350 0.000 0.000 0.270 245 E C -0.589 175.993 176.600 -0.029 0.000 0.906 245 E CA -0.748 55.636 56.400 -0.026 0.000 0.761 245 E CB 0.939 30.630 29.700 -0.015 0.000 1.116 245 E HN 0.226 nan 8.360 nan 0.000 0.408 246 K N 1.837 122.209 120.400 -0.047 0.000 3.098 246 K HA 0.289 4.610 4.320 0.000 0.000 0.204 246 K C -2.823 173.727 176.600 -0.083 0.000 1.210 246 K CA -1.645 54.613 56.287 -0.048 0.000 0.899 246 K CB 0.152 32.627 32.500 -0.042 0.000 1.176 246 K HN 0.187 nan 8.250 nan 0.000 0.585 247 P HA -0.087 nan 4.420 nan 0.000 0.255 247 P C -0.365 176.820 177.300 -0.192 0.000 1.161 247 P CA 0.984 63.998 63.100 -0.143 0.000 0.768 247 P CB 0.402 32.100 31.700 -0.003 0.000 0.746 248 E N 3.534 123.467 120.200 -0.446 0.000 2.408 248 E HA 0.555 4.905 4.350 0.000 0.000 0.275 248 E C -1.539 174.639 176.600 -0.703 0.000 0.935 248 E CA -0.585 55.612 56.400 -0.338 0.000 0.775 248 E CB 1.329 30.929 29.700 -0.168 0.000 1.277 248 E HN 0.186 nan 8.360 nan 0.000 0.455 249 F N -0.170 119.790 119.950 0.017 0.000 2.824 249 F HA 0.414 4.941 4.527 0.000 0.000 0.330 249 F C -0.641 175.173 175.800 0.024 0.000 1.175 249 F CA -0.842 57.172 58.000 0.023 0.000 0.974 249 F CB 1.651 40.668 39.000 0.029 0.000 1.430 249 F HN 0.211 nan 8.300 nan 0.000 0.507 250 D N 1.024 121.582 120.400 0.263 0.000 2.412 250 D HA 0.303 4.943 4.640 0.000 0.000 0.276 250 D C -2.131 174.255 176.300 0.143 0.000 1.196 250 D CA -1.296 52.794 54.000 0.149 0.000 0.905 250 D CB 1.222 42.080 40.800 0.097 0.000 1.081 250 D HN 0.010 nan 8.370 nan 0.000 0.502 251 P HA -0.037 nan 4.420 nan 0.000 0.225 251 P C 1.639 179.002 177.300 0.105 0.000 1.148 251 P CA 0.307 63.468 63.100 0.102 0.000 0.779 251 P CB 0.670 32.416 31.700 0.076 0.000 0.780 252 I N -1.294 119.332 120.570 0.093 0.000 2.614 252 I HA -0.192 3.978 4.170 0.000 0.000 0.258 252 I C 1.291 177.470 176.117 0.102 0.000 1.189 252 I CA 1.079 62.431 61.300 0.086 0.000 1.462 252 I CB -0.054 37.983 38.000 0.062 0.000 1.092 252 I HN -0.146 nan 8.210 nan 0.000 0.442 253 L N 0.172 121.459 121.223 0.106 0.000 2.376 253 L HA -0.112 4.228 4.340 0.000 0.000 0.219 253 L C 1.802 178.821 176.870 0.248 0.000 1.133 253 L CA 1.164 56.057 54.840 0.089 0.000 0.816 253 L CB -0.656 41.411 42.059 0.012 0.000 0.933 253 L HN 0.225 nan 8.230 nan 0.000 0.449 254 L N -1.133 120.273 121.223 0.304 0.000 2.599 254 L HA 0.041 4.382 4.340 0.000 0.000 0.230 254 L C 1.077 178.140 176.870 0.320 0.000 1.141 254 L CA 0.539 55.591 54.840 0.354 0.000 0.877 254 L CB -0.633 41.511 42.059 0.142 0.000 1.009 254 L HN 0.069 nan 8.230 nan 0.000 0.447 255 R N 1.164 121.832 120.500 0.280 0.000 2.441 255 R HA 0.237 4.578 4.340 0.000 0.000 0.284 255 R C -2.033 174.461 176.300 0.324 0.000 1.070 255 R CA -1.754 54.498 56.100 0.254 0.000 1.047 255 R CB 0.032 30.422 30.300 0.150 0.000 1.016 255 R HN -0.068 nan 8.270 nan 0.000 0.477 256 P HA -0.083 nan 4.420 nan 0.000 0.272 256 P C 0.828 178.181 177.300 0.088 0.000 1.248 256 P CA 0.045 63.216 63.100 0.119 0.000 0.799 256 P CB 0.435 32.127 31.700 -0.013 0.000 0.997 257 V N -3.863 116.071 119.914 0.033 0.000 3.573 257 V HA 0.023 4.143 4.120 0.000 0.000 0.270 257 V C 0.692 176.793 176.094 0.013 0.000 1.221 257 V CA 1.167 63.483 62.300 0.026 0.000 1.163 257 V CB -1.393 30.433 31.823 0.005 0.000 0.847 257 V HN 0.191 nan 8.190 nan 0.000 0.468 258 D N 1.231 121.637 120.400 0.010 0.000 2.352 258 D HA 0.120 4.761 4.640 0.000 0.000 0.236 258 D C 0.426 176.736 176.300 0.017 0.000 1.148 258 D CA 0.413 54.417 54.000 0.007 0.000 0.844 258 D CB 0.316 41.116 40.800 0.000 0.000 0.933 258 D HN 0.527 nan 8.370 nan 0.000 0.507 259 D N -0.567 119.848 120.400 0.026 0.000 2.503 259 D HA 0.100 4.740 4.640 0.000 0.000 0.218 259 D C 1.158 177.472 176.300 0.022 0.000 1.183 259 D CA -0.073 53.944 54.000 0.028 0.000 0.827 259 D CB 0.768 41.594 40.800 0.042 0.000 1.034 259 D HN 0.071 nan 8.370 nan 0.000 0.510 260 L N 0.246 121.479 121.223 0.017 0.000 2.766 260 L HA 0.211 4.551 4.340 0.000 0.000 0.242 260 L C -0.428 176.446 176.870 0.007 0.000 1.136 260 L CA -0.039 54.808 54.840 0.011 0.000 0.933 260 L CB -0.137 41.927 42.059 0.009 0.000 1.241 260 L HN -0.231 nan 8.230 nan 0.000 0.522 261 E N 0.667 120.871 120.200 0.007 0.000 3.439 261 E HA -0.155 4.195 4.350 0.000 0.000 0.149 261 E C -0.823 175.778 176.600 0.001 0.000 1.846 261 E CA 0.454 56.856 56.400 0.004 0.000 0.770 261 E CB -0.854 28.849 29.700 0.004 0.000 1.082 261 E HN -0.041 nan 8.360 nan 0.000 0.357 262 L N 0.270 121.492 121.223 -0.001 0.000 2.260 262 L HA 0.682 5.022 4.340 0.000 0.000 0.265 262 L C 1.183 178.050 176.870 -0.004 0.000 1.015 262 L CA -0.535 54.303 54.840 -0.004 0.000 0.826 262 L CB 1.103 43.159 42.059 -0.006 0.000 1.373 262 L HN 0.427 nan 8.230 nan 0.000 0.450 263 T N -1.187 113.363 114.554 -0.006 0.000 2.881 263 T HA 0.386 4.736 4.350 0.000 0.000 0.278 263 T C 1.292 175.987 174.700 -0.007 0.000 0.982 263 T CA -0.504 61.593 62.100 -0.005 0.000 0.989 263 T CB 1.164 70.029 68.868 -0.005 0.000 1.058 263 T HN 0.252 nan 8.240 nan 0.000 0.529 264 V N 3.366 123.276 119.914 -0.006 0.000 2.469 264 V HA -0.096 4.024 4.120 0.000 0.000 0.251 264 V C 2.878 178.966 176.094 -0.009 0.000 1.064 264 V CA 1.624 63.919 62.300 -0.007 0.000 1.066 264 V CB -0.850 30.970 31.823 -0.005 0.000 0.667 264 V HN 0.727 nan 8.190 nan 0.000 0.461 265 R N 0.774 121.269 120.500 -0.009 0.000 2.082 265 R HA -0.145 4.195 4.340 0.000 0.000 0.234 265 R C 2.405 178.697 176.300 -0.013 0.000 1.136 265 R CA 2.380 58.474 56.100 -0.010 0.000 0.935 265 R CB -0.807 29.488 30.300 -0.008 0.000 0.842 265 R HN 0.523 nan 8.270 nan 0.000 0.430 266 S N 0.572 116.264 115.700 -0.013 0.000 2.423 266 S HA -0.034 4.436 4.470 0.000 0.000 0.231 266 S C 1.786 176.373 174.600 -0.022 0.000 1.014 266 S CA 0.929 59.119 58.200 -0.017 0.000 0.965 266 S CB -0.090 63.102 63.200 -0.014 0.000 0.785 266 S HN 0.541 nan 8.310 nan 0.000 0.495 267 A N 1.496 124.304 122.820 -0.020 0.000 2.209 267 A HA 0.043 4.363 4.320 0.000 0.000 0.212 267 A C 1.588 179.155 177.584 -0.028 0.000 1.158 267 A CA 0.843 52.866 52.037 -0.023 0.000 0.742 267 A CB -0.170 18.820 19.000 -0.016 0.000 0.790 267 A HN 0.401 nan 8.150 nan 0.000 0.472 268 N N -1.825 116.860 118.700 -0.025 0.000 2.332 268 N HA 0.037 4.778 4.740 0.000 0.000 0.190 268 N C 1.198 176.691 175.510 -0.029 0.000 1.117 268 N CA 0.735 53.771 53.050 -0.024 0.000 0.883 268 N CB -0.272 38.206 38.487 -0.015 0.000 1.089 268 N HN 0.408 nan 8.380 nan 0.000 0.480 269 C N 0.648 119.930 119.300 -0.029 0.000 2.505 269 C HA 0.211 4.671 4.460 0.000 0.000 0.279 269 C C 2.481 177.446 174.990 -0.042 0.000 1.316 269 C CA 0.062 59.063 59.018 -0.029 0.000 1.720 269 C CB -0.638 27.089 27.740 -0.022 0.000 2.050 269 C HN 0.321 nan 8.230 nan 0.000 0.493 270 L N 1.445 122.638 121.223 -0.051 0.000 2.005 270 L HA -0.103 4.237 4.340 0.000 0.000 0.207 270 L C 2.422 179.219 176.870 -0.122 0.000 1.072 270 L CA 1.894 56.693 54.840 -0.069 0.000 0.744 270 L CB -1.400 40.623 42.059 -0.061 0.000 0.895 270 L HN 0.428 nan 8.230 nan 0.000 0.433 271 K N -0.263 120.051 120.400 -0.143 0.000 2.280 271 K HA -0.105 4.215 4.320 0.000 0.000 0.202 271 K C 1.921 178.417 176.600 -0.174 0.000 1.047 271 K CA 1.159 57.305 56.287 -0.236 0.000 0.942 271 K CB -0.090 32.324 32.500 -0.144 0.000 0.739 271 K HN 0.273 nan 8.250 nan 0.000 0.457 272 A N 0.950 123.715 122.820 -0.091 0.000 2.123 272 A HA -0.062 4.258 4.320 0.000 0.000 0.214 272 A C 1.389 178.947 177.584 -0.043 0.000 1.152 272 A CA 0.716 52.724 52.037 -0.048 0.000 0.728 272 A CB 0.122 19.105 19.000 -0.028 0.000 0.814 272 A HN 0.111 nan 8.150 nan 0.000 0.464 273 E N -0.358 119.805 120.200 -0.061 0.000 2.511 273 E HA 0.497 4.847 4.350 0.000 0.000 0.214 273 E C 0.311 176.885 176.600 -0.043 0.000 1.062 273 E CA 0.304 56.681 56.400 -0.038 0.000 1.213 273 E CB -0.755 28.928 29.700 -0.029 0.000 1.214 273 E HN 0.724 nan 8.360 nan 0.000 0.441 274 A N 0.894 123.674 122.820 -0.067 0.000 2.739 274 A HA -0.169 4.151 4.320 0.000 0.000 0.296 274 A C -0.175 177.358 177.584 -0.086 0.000 1.488 274 A CA 0.846 52.860 52.037 -0.037 0.000 0.746 274 A CB -1.823 17.215 19.000 0.063 0.000 1.047 274 A HN 0.239 nan 8.150 nan 0.000 0.477 275 I N 0.145 120.543 120.570 -0.286 0.000 2.466 275 I HA 0.366 4.536 4.170 0.000 0.000 0.279 275 I C 0.631 176.531 176.117 -0.362 0.000 1.033 275 I CA -0.153 61.037 61.300 -0.183 0.000 1.123 275 I CB 0.693 38.637 38.000 -0.094 0.000 1.237 275 I HN 0.454 nan 8.210 nan 0.000 0.460 276 H N 4.151 123.230 119.070 0.015 0.000 2.788 276 H HA 0.272 4.828 4.556 0.000 0.000 0.262 276 H C -0.622 174.498 175.328 -0.347 0.000 0.968 276 H CA 0.462 56.392 56.048 -0.198 0.000 1.218 276 H CB 0.582 30.162 29.762 -0.304 0.000 1.443 276 H HN 0.373 nan 8.280 nan 0.000 0.478 277 Y N 0.002 120.461 120.300 0.265 0.000 2.587 277 Y HA 0.196 4.747 4.550 0.000 0.000 0.337 277 Y C 1.364 177.368 175.900 0.174 0.000 1.065 277 Y CA -1.136 57.132 58.100 0.280 0.000 1.126 277 Y CB 1.365 40.142 38.460 0.528 0.000 1.279 277 Y HN -0.054 nan 8.280 nan 0.000 0.489 278 I N -1.836 118.901 120.570 0.277 0.000 2.830 278 I HA 0.088 4.258 4.170 0.000 0.000 0.263 278 I C 1.557 177.635 176.117 -0.064 0.000 1.230 278 I CA 1.620 62.969 61.300 0.081 0.000 1.480 278 I CB -0.423 37.608 38.000 0.051 0.000 1.095 278 I HN 0.749 nan 8.210 nan 0.000 0.455 279 G N 0.861 109.536 108.800 -0.209 0.000 2.623 279 G HA2 -0.088 3.872 3.960 0.000 0.000 0.214 279 G HA3 -0.088 3.872 3.960 0.000 0.000 0.214 279 G C 0.920 175.567 174.900 -0.421 0.000 1.138 279 G CA 0.299 44.934 45.100 -0.776 0.000 0.794 279 G HN 0.332 nan 8.290 nan 0.000 0.535 280 D N -0.101 120.327 120.400 0.046 0.000 2.347 280 D HA 0.045 4.685 4.640 0.000 0.000 0.213 280 D C 2.024 178.355 176.300 0.053 0.000 0.985 280 D CA -0.086 54.011 54.000 0.161 0.000 0.879 280 D CB 0.541 41.542 40.800 0.334 0.000 0.919 280 D HN 0.223 nan 8.370 nan 0.000 0.526 281 L N 0.194 121.418 121.223 0.001 0.000 2.388 281 L HA 0.067 4.407 4.340 0.000 0.000 0.209 281 L C 1.822 178.666 176.870 -0.042 0.000 1.061 281 L CA 0.596 55.428 54.840 -0.013 0.000 0.834 281 L CB -0.235 41.819 42.059 -0.008 0.000 1.029 281 L HN -0.173 nan 8.230 nan 0.000 0.473 282 V N 1.574 121.439 119.914 -0.082 0.000 2.490 282 V HA -0.286 3.834 4.120 0.000 0.000 0.250 282 V C 2.695 178.737 176.094 -0.085 0.000 1.061 282 V CA 1.904 64.149 62.300 -0.091 0.000 1.064 282 V CB -0.723 31.021 31.823 -0.131 0.000 0.670 282 V HN 0.631 nan 8.190 nan 0.000 0.461 283 Q N 0.351 120.091 119.800 -0.100 0.000 2.226 283 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 283 Q C 1.466 177.446 176.000 -0.033 0.000 0.975 283 Q CA 0.944 56.705 55.803 -0.070 0.000 0.866 283 Q CB -0.149 28.552 28.738 -0.062 0.000 0.915 283 Q HN 0.472 nan 8.270 nan 0.000 0.440 284 R N 1.272 121.758 120.500 -0.024 0.000 2.584 284 R HA 0.346 4.687 4.340 0.000 0.000 0.253 284 R C -0.010 176.280 176.300 -0.016 0.000 1.251 284 R CA 0.620 56.712 56.100 -0.012 0.000 1.129 284 R CB 0.546 30.843 30.300 -0.005 0.000 1.239 284 R HN 0.326 nan 8.270 nan 0.000 0.595 285 T N -3.002 111.545 114.554 -0.011 0.000 2.907 285 T HA 0.263 4.613 4.350 0.000 0.000 0.292 285 T C 0.124 174.817 174.700 -0.010 0.000 1.043 285 T CA -0.991 61.102 62.100 -0.012 0.000 1.003 285 T CB 1.599 70.462 68.868 -0.009 0.000 1.084 285 T HN 0.682 nan 8.240 nan 0.000 0.483 286 E N 0.962 121.156 120.200 -0.011 0.000 2.365 286 E HA 0.160 4.510 4.350 0.000 0.000 0.188 286 E C 1.113 177.709 176.600 -0.007 0.000 1.102 286 E CA -0.095 56.300 56.400 -0.010 0.000 0.927 286 E CB -0.406 29.288 29.700 -0.010 0.000 1.073 286 E HN 0.557 nan 8.360 nan 0.000 0.467 287 V N -2.190 117.720 119.914 -0.006 0.000 3.570 287 V HA 0.074 4.194 4.120 0.000 0.000 0.257 287 V C 1.802 177.894 176.094 -0.004 0.000 1.272 287 V CA 0.678 62.975 62.300 -0.005 0.000 1.079 287 V CB -0.027 31.793 31.823 -0.005 0.000 0.829 287 V HN 0.336 nan 8.190 nan 0.000 0.454 288 E N 0.810 121.008 120.200 -0.003 0.000 2.415 288 E HA 0.168 4.518 4.350 0.000 0.000 0.197 288 E C 1.841 178.439 176.600 -0.002 0.000 1.007 288 E CA 0.221 56.620 56.400 -0.002 0.000 0.890 288 E CB -0.076 29.624 29.700 -0.000 0.000 0.891 288 E HN 0.544 nan 8.360 nan 0.000 0.496 289 L N 0.910 122.130 121.223 -0.004 0.000 2.478 289 L HA 0.046 4.386 4.340 0.000 0.000 0.223 289 L C 2.095 178.962 176.870 -0.005 0.000 1.140 289 L CA 0.429 55.266 54.840 -0.005 0.000 0.842 289 L CB -0.163 41.892 42.059 -0.007 0.000 0.953 289 L HN 0.200 nan 8.230 nan 0.000 0.452 290 L N -0.340 120.880 121.223 -0.004 0.000 2.418 290 L HA -0.095 4.245 4.340 0.000 0.000 0.218 290 L C 2.508 179.376 176.870 -0.003 0.000 1.125 290 L CA 0.618 55.456 54.840 -0.004 0.000 0.835 290 L CB -0.332 41.724 42.059 -0.004 0.000 0.953 290 L HN 0.229 nan 8.230 nan 0.000 0.454 291 K N 0.745 121.144 120.400 -0.002 0.000 2.103 291 K HA -0.073 4.247 4.320 0.000 0.000 0.204 291 K C 0.799 177.398 176.600 -0.001 0.000 1.052 291 K CA 0.966 57.252 56.287 -0.001 0.000 0.945 291 K CB 0.030 32.530 32.500 -0.000 0.000 0.722 291 K HN 0.299 nan 8.250 nan 0.000 0.443 292 T N 1.058 115.611 114.554 -0.002 0.000 2.817 292 T HA 0.149 4.499 4.350 0.000 0.000 0.295 292 T C -2.279 172.419 174.700 -0.003 0.000 0.958 292 T CA -1.588 60.511 62.100 -0.002 0.000 1.157 292 T CB 1.027 69.893 68.868 -0.004 0.000 0.898 292 T HN 0.010 nan 8.240 nan 0.000 0.536 293 P HA 0.128 nan 4.420 nan 0.000 0.271 293 P C 0.270 177.567 177.300 -0.004 0.000 1.535 293 P CA 0.032 63.130 63.100 -0.003 0.000 0.820 293 P CB -0.458 31.241 31.700 -0.002 0.000 1.606 294 N N -1.882 116.815 118.700 -0.005 0.000 2.167 294 N HA 0.106 4.846 4.740 0.000 0.000 0.234 294 N C -0.076 175.429 175.510 -0.008 0.000 1.312 294 N CA -0.026 53.020 53.050 -0.007 0.000 0.861 294 N CB -0.026 38.456 38.487 -0.008 0.000 1.217 294 N HN 0.096 nan 8.380 nan 0.000 0.504 295 L N -1.436 119.783 121.223 -0.007 0.000 2.539 295 L HA 0.929 5.269 4.340 0.000 0.000 0.251 295 L C 0.355 177.221 176.870 -0.007 0.000 1.382 295 L CA -0.786 54.049 54.840 -0.008 0.000 1.448 295 L CB 1.279 43.333 42.059 -0.009 0.000 1.824 295 L HN 0.182 nan 8.230 nan 0.000 0.544 296 G N -0.698 108.098 108.800 -0.007 0.000 2.428 296 G HA2 0.181 4.141 3.960 0.000 0.000 0.305 296 G HA3 0.181 4.141 3.960 0.000 0.000 0.305 296 G C -0.783 174.113 174.900 -0.006 0.000 1.260 296 G CA 0.029 45.126 45.100 -0.006 0.000 0.853 296 G HN 0.421 nan 8.290 nan 0.000 0.480 297 K N -0.367 120.030 120.400 -0.006 0.000 2.284 297 K HA 0.190 4.510 4.320 0.000 0.000 0.198 297 K C 1.305 177.901 176.600 -0.006 0.000 1.048 297 K CA 0.573 56.856 56.287 -0.006 0.000 0.987 297 K CB 0.113 32.610 32.500 -0.005 0.000 0.800 297 K HN 0.242 nan 8.250 nan 0.000 0.486 298 K N 1.317 121.714 120.400 -0.006 0.000 2.366 298 K HA 0.148 4.468 4.320 0.000 0.000 0.198 298 K C 1.430 178.026 176.600 -0.006 0.000 1.044 298 K CA 0.487 56.771 56.287 -0.006 0.000 0.973 298 K CB 0.111 32.608 32.500 -0.005 0.000 0.767 298 K HN 0.095 nan 8.250 nan 0.000 0.475 299 S N 0.737 116.433 115.700 -0.007 0.000 2.593 299 S HA 0.191 4.661 4.470 0.000 0.000 0.217 299 S C 1.635 176.229 174.600 -0.009 0.000 0.966 299 S CA 0.162 58.357 58.200 -0.009 0.000 0.914 299 S CB 0.183 63.378 63.200 -0.009 0.000 0.776 299 S HN 0.157 nan 8.310 nan 0.000 0.523 300 L N -0.368 120.850 121.223 -0.009 0.000 2.547 300 L HA 0.155 4.495 4.340 0.000 0.000 0.218 300 L C 2.503 179.368 176.870 -0.009 0.000 1.048 300 L CA 0.647 55.481 54.840 -0.010 0.000 0.859 300 L CB -0.520 41.534 42.059 -0.010 0.000 1.128 300 L HN 0.201 nan 8.230 nan 0.000 0.483 301 T N -0.665 113.884 114.554 -0.008 0.000 2.995 301 T HA -0.149 4.201 4.350 0.000 0.000 0.269 301 T C 1.696 176.392 174.700 -0.007 0.000 1.091 301 T CA 1.085 63.181 62.100 -0.007 0.000 1.128 301 T CB 0.049 68.913 68.868 -0.006 0.000 0.891 301 T HN 0.180 nan 8.240 nan 0.000 0.492 302 E N 0.669 120.865 120.200 -0.007 0.000 2.112 302 E HA -0.060 4.290 4.350 0.000 0.000 0.190 302 E C 2.074 178.670 176.600 -0.006 0.000 0.979 302 E CA 0.629 57.025 56.400 -0.006 0.000 0.814 302 E CB -0.104 29.593 29.700 -0.006 0.000 0.762 302 E HN 0.462 nan 8.360 nan 0.000 0.460 303 I N 1.321 121.887 120.570 -0.007 0.000 2.202 303 I HA -0.219 3.951 4.170 0.000 0.000 0.242 303 I C 2.249 178.361 176.117 -0.008 0.000 1.091 303 I CA 1.110 62.406 61.300 -0.008 0.000 1.368 303 I CB -0.875 37.119 38.000 -0.010 0.000 1.058 303 I HN 0.075 nan 8.210 nan 0.000 0.410 304 K N 0.404 120.799 120.400 -0.010 0.000 2.209 304 K HA -0.212 4.108 4.320 0.000 0.000 0.204 304 K C 1.735 178.330 176.600 -0.008 0.000 1.048 304 K CA 1.337 57.618 56.287 -0.010 0.000 0.940 304 K CB -0.146 32.347 32.500 -0.011 0.000 0.729 304 K HN 0.221 nan 8.250 nan 0.000 0.451 305 D N 0.657 121.054 120.400 -0.006 0.000 2.117 305 D HA -0.114 4.527 4.640 0.000 0.000 0.198 305 D C 1.655 177.952 176.300 -0.003 0.000 0.982 305 D CA 0.835 54.832 54.000 -0.005 0.000 0.828 305 D CB 0.208 41.006 40.800 -0.004 0.000 0.967 305 D HN -0.086 nan 8.370 nan 0.000 0.464 306 V N 0.514 120.426 119.914 -0.003 0.000 2.591 306 V HA -0.080 4.041 4.120 0.000 0.000 0.249 306 V C 2.562 178.656 176.094 -0.001 0.000 1.053 306 V CA 0.701 63.001 62.300 -0.001 0.000 1.068 306 V CB -0.341 31.483 31.823 0.001 0.000 0.689 306 V HN 0.248 nan 8.190 nan 0.000 0.462 307 L N 0.448 121.668 121.223 -0.004 0.000 2.362 307 L HA -0.089 4.251 4.340 0.000 0.000 0.219 307 L C 2.625 179.492 176.870 -0.006 0.000 1.134 307 L CA 1.037 55.873 54.840 -0.006 0.000 0.807 307 L CB -0.679 41.372 42.059 -0.012 0.000 0.927 307 L HN 0.367 nan 8.230 nan 0.000 0.447 308 A N 0.172 122.989 122.820 -0.005 0.000 1.969 308 A HA -0.189 4.131 4.320 0.000 0.000 0.218 308 A C 2.532 180.114 177.584 -0.002 0.000 1.169 308 A CA 1.882 53.916 52.037 -0.005 0.000 0.635 308 A CB -0.437 18.561 19.000 -0.004 0.000 0.810 308 A HN 0.512 nan 8.150 nan 0.000 0.445 309 S N -0.926 114.774 115.700 -0.000 0.000 2.425 309 S HA -0.030 4.440 4.470 0.000 0.000 0.225 309 S C 1.893 176.495 174.600 0.004 0.000 1.024 309 S CA 0.520 58.722 58.200 0.002 0.000 0.951 309 S CB -0.254 62.949 63.200 0.004 0.000 0.796 309 S HN 0.464 nan 8.310 nan 0.000 0.498 310 R N 1.426 121.928 120.500 0.004 0.000 2.148 310 R HA 0.180 4.521 4.340 0.000 0.000 0.223 310 R C 1.773 178.075 176.300 0.004 0.000 1.088 310 R CA 0.873 56.977 56.100 0.007 0.000 0.985 310 R CB -1.285 29.020 30.300 0.009 0.000 0.880 310 R HN 0.715 nan 8.270 nan 0.000 0.451 311 G N -0.024 108.775 108.800 -0.001 0.000 2.134 311 G HA2 -0.168 3.793 3.960 0.000 0.000 0.209 311 G HA3 -0.168 3.793 3.960 0.000 0.000 0.209 311 G C -0.207 174.686 174.900 -0.011 0.000 0.993 311 G CA -0.352 44.746 45.100 -0.005 0.000 0.669 311 G HN 0.040 nan 8.290 nan 0.000 0.519 312 L N 0.053 121.268 121.223 -0.014 0.000 2.313 312 L HA 0.971 5.311 4.340 0.000 0.000 0.268 312 L C 0.455 177.310 176.870 -0.025 0.000 1.010 312 L CA -0.608 54.217 54.840 -0.025 0.000 0.814 312 L CB 1.459 43.499 42.059 -0.033 0.000 1.304 312 L HN 0.368 nan 8.230 nan 0.000 0.441 313 S N 0.165 115.845 115.700 -0.033 0.000 2.552 313 S HA 0.544 5.014 4.470 0.000 0.000 0.272 313 S C -1.197 173.382 174.600 -0.036 0.000 1.150 313 S CA -0.686 57.497 58.200 -0.029 0.000 0.849 313 S CB 1.068 64.255 63.200 -0.023 0.000 1.113 313 S HN 0.427 nan 8.310 nan 0.000 0.458 314 L N 2.951 124.155 121.223 -0.032 0.000 2.513 314 L HA 0.445 4.785 4.340 0.000 0.000 0.272 314 L C 1.417 178.269 176.870 -0.031 0.000 1.187 314 L CA 0.955 55.775 54.840 -0.034 0.000 0.895 314 L CB 0.153 42.196 42.059 -0.026 0.000 1.147 314 L HN 1.168 nan 8.230 nan 0.000 0.483 315 G N 3.577 112.356 108.800 -0.036 0.000 2.309 315 G HA2 -0.179 3.781 3.960 0.000 0.000 0.183 315 G HA3 -0.179 3.781 3.960 0.000 0.000 0.183 315 G C -0.470 174.410 174.900 -0.033 0.000 1.063 315 G CA -0.638 44.444 45.100 -0.030 0.000 0.768 315 G HN 0.470 nan 8.290 nan 0.000 0.490 316 M N 0.790 120.363 119.600 -0.046 0.000 2.393 316 M HA 0.514 4.994 4.480 0.000 0.000 0.299 316 M C 0.712 176.977 176.300 -0.058 0.000 1.103 316 M CA -1.179 54.093 55.300 -0.047 0.000 0.910 316 M CB 2.032 34.602 32.600 -0.049 0.000 1.659 316 M HN 0.355 nan 8.290 nan 0.000 0.445 317 R N 2.783 123.257 120.500 -0.042 0.000 2.801 317 R HA 0.633 4.973 4.340 0.000 0.000 0.273 317 R C -1.359 174.910 176.300 -0.051 0.000 1.080 317 R CA -0.057 56.020 56.100 -0.038 0.000 1.197 317 R CB 0.225 30.517 30.300 -0.013 0.000 1.109 317 R HN 0.753 nan 8.270 nan 0.000 0.535 318 L N 0.011 121.209 121.223 -0.041 0.000 2.333 318 L HA 0.472 4.812 4.340 0.000 0.000 0.263 318 L C 0.002 176.914 176.870 0.069 0.000 1.014 318 L CA -1.053 53.765 54.840 -0.036 0.000 0.820 318 L CB 2.253 44.208 42.059 -0.175 0.000 1.352 318 L HN 0.811 nan 8.230 nan 0.000 0.421 319 E N 0.202 120.483 120.200 0.134 0.000 2.288 319 E HA 0.409 4.759 4.350 0.000 0.000 0.268 319 E C -0.872 175.865 176.600 0.229 0.000 0.885 319 E CA -0.886 55.634 56.400 0.200 0.000 0.767 319 E CB 1.516 31.373 29.700 0.262 0.000 1.220 319 E HN 0.529 nan 8.360 nan 0.000 0.427 320 N N 0.859 119.658 118.700 0.165 0.000 2.727 320 N HA -0.180 4.560 4.740 0.000 0.000 0.249 320 N C -1.825 173.759 175.510 0.124 0.000 1.048 320 N CA 1.021 54.107 53.050 0.061 0.000 0.714 320 N CB -0.884 37.538 38.487 -0.108 0.000 0.959 320 N HN 0.656 nan 8.380 nan 0.000 0.544 321 W N 0.924 122.199 121.300 -0.042 0.000 2.785 321 W HA 0.458 5.119 4.660 0.001 0.000 0.333 321 W C -2.069 174.422 176.519 -0.046 0.000 1.062 321 W CA -1.270 56.041 57.345 -0.056 0.000 1.233 321 W CB 1.240 30.679 29.460 -0.036 0.000 1.413 321 W HN -0.075 nan 8.180 nan 0.000 0.489 322 P HA 0.290 nan 4.420 nan 0.000 0.274 322 P C -2.083 174.792 177.300 -0.708 0.000 1.237 322 P CA -0.567 61.845 63.100 -1.146 0.000 0.793 322 P CB 0.211 31.423 31.700 -0.814 0.000 0.977 323 P HA 0.016 nan 4.420 nan 0.000 0.321 323 P C -0.648 176.436 177.300 -0.359 0.000 1.338 323 P CA -0.216 62.588 63.100 -0.493 0.000 0.764 323 P CB -0.127 31.249 31.700 -0.539 0.000 1.641 324 A N 0.098 122.759 122.820 -0.266 0.000 2.505 324 A HA 0.337 4.657 4.320 0.000 0.000 0.271 324 A C 0.673 178.143 177.584 -0.190 0.000 1.112 324 A CA 0.401 52.325 52.037 -0.189 0.000 0.781 324 A CB -0.956 17.962 19.000 -0.137 0.000 1.059 324 A HN 0.419 nan 8.150 nan 0.000 0.508 325 S N 0.866 116.466 115.700 -0.166 0.000 4.094 325 S HA 0.558 5.029 4.470 0.000 0.000 0.236 325 S C -0.075 174.467 174.600 -0.096 0.000 1.056 325 S CA -0.116 58.000 58.200 -0.141 0.000 1.564 325 S CB 0.129 63.231 63.200 -0.162 0.000 1.097 325 S HN 0.880 nan 8.310 nan 0.000 0.734 326 I N 0.681 121.203 120.570 -0.081 0.000 2.682 326 I HA 0.592 4.762 4.170 0.000 0.000 0.302 326 I C 0.181 176.266 176.117 -0.054 0.000 1.180 326 I CA -1.272 59.992 61.300 -0.060 0.000 1.146 326 I CB -0.367 37.604 38.000 -0.049 0.000 1.756 326 I HN 0.400 nan 8.210 nan 0.000 0.559 327 A N 1.742 124.526 122.820 -0.059 0.000 2.553 327 A HA 0.101 4.421 4.320 0.000 0.000 0.258 327 A C 0.413 177.974 177.584 -0.038 0.000 1.069 327 A CA 0.276 52.283 52.037 -0.050 0.000 0.767 327 A CB -0.220 18.749 19.000 -0.052 0.000 0.997 327 A HN 0.658 nan 8.150 nan 0.000 0.512 328 D N 0.000 120.381 120.400 -0.032 0.000 6.856 328 D HA 0.000 4.640 4.640 0.000 0.000 0.175 328 D CA 0.000 53.985 54.000 -0.026 0.000 0.868 328 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 328 D HN 0.000 nan 8.370 nan 0.000 0.683