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 3e0j_1_C DATA FIRST_RESID -3 DATA SEQUENCE HHHGMFSEQA AQRAHTLLSP PSANNATFAR VPVATYTNSS QPFRLXXXXX DATA SEQUENCE XXXXXXIYAT RLIQMRPFLE NRAQQHWGSG VGVKKLCELQ PEEKCCVVGT DATA SEQUENCE LFKAMXXXXX XXXXXXXXXX XXXXXXXSKY IHPDDELVLE DELQRIKLKG DATA SEQUENCE TIDVSKLVTG TVLAVFGSVR DDGKFLVEDY CFADLAPQKP APPLDTDRFV DATA SEQUENCE LLVSGLGLGG GGGESLLGTQ LLVDVVTGQL GDEGEQCSAA HVSRVILAGN DATA SEQUENCE LLSHXXXXXX XXXXXXXLTK KTQAASVEAV KMLDEILLQL SASVPVDVMP DATA SEQUENCE GEFDPTNYTL PQQPLHPCMF PLATAYSTLQ LVTNPYQATI DGVRFLGTSG DATA SEQUENCE QNVSDIFRYS SMEDHLEILE WTLRVRHISP TAPDTXXXXX XXKTDPFIFP DATA SEQUENCE ECPHVYFCGN TPSFGSKIIR GPEDQTVLLV TVPDFSATQT AcLVNLRSLA DATA SEQUENCE cQPISFSGFG AE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.131 175.328 -0.328 0.000 0.993 -3 H CA 0.000 55.937 56.048 -0.186 0.000 1.023 -3 H CB 0.000 29.685 29.762 -0.129 0.000 1.292 -2 H N 3.065 122.239 119.070 0.173 0.000 2.744 -2 H HA 0.373 4.929 4.556 -0.000 0.000 0.339 -2 H C -0.846 174.599 175.328 0.194 0.000 1.004 -2 H CA -0.152 55.983 56.048 0.146 0.000 1.257 -2 H CB 1.572 31.397 29.762 0.103 0.000 1.552 -2 H HN 0.757 nan 8.280 nan 0.000 0.522 -1 H N 1.067 120.247 119.070 0.184 0.000 2.893 -1 H HA 0.175 4.731 4.556 -0.000 0.000 0.290 -1 H C 0.509 175.884 175.328 0.079 0.000 1.252 -1 H CA -0.118 55.988 56.048 0.098 0.000 1.798 -1 H CB -0.238 29.557 29.762 0.055 0.000 2.189 -1 H HN 0.830 nan 8.280 nan 0.000 0.477 0 G N 3.768 112.928 108.800 0.599 0.000 2.136 0 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 0 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 0 G C 0.554 175.602 174.900 0.246 0.000 0.989 0 G CA 0.282 45.574 45.100 0.320 0.000 0.682 0 G HN 0.542 nan 8.290 nan 0.000 0.522 1 M N -0.795 118.958 119.600 0.257 0.000 2.219 1 M HA 0.284 4.764 4.480 -0.000 0.000 0.307 1 M C 1.685 178.215 176.300 0.382 0.000 1.116 1 M CA -0.199 55.275 55.300 0.289 0.000 1.181 1 M CB -0.232 32.498 32.600 0.218 0.000 1.410 1 M HN 0.094 nan 8.290 nan 0.000 0.454 2 F N 1.754 121.899 119.950 0.325 0.000 2.010 2 F HA -0.239 4.288 4.527 -0.000 0.000 0.296 2 F C 2.448 178.277 175.800 0.048 0.000 1.146 2 F CA 2.461 60.593 58.000 0.220 0.000 1.181 2 F CB -0.639 38.414 39.000 0.089 0.000 0.965 2 F HN 0.635 nan 8.300 nan 0.000 0.480 3 S N -0.136 115.550 115.700 -0.022 0.000 2.389 3 S HA -0.341 4.129 4.470 -0.000 0.000 0.231 3 S C 1.977 176.473 174.600 -0.174 0.000 1.052 3 S CA 1.715 59.824 58.200 -0.152 0.000 1.053 3 S CB -0.648 62.529 63.200 -0.038 0.000 0.886 3 S HN 0.566 nan 8.310 nan 0.000 0.456 4 E N 0.666 120.819 120.200 -0.078 0.000 2.001 4 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 4 E C 2.214 178.751 176.600 -0.106 0.000 1.002 4 E CA 1.126 57.487 56.400 -0.064 0.000 0.819 4 E CB -0.118 29.580 29.700 -0.004 0.000 0.769 4 E HN 0.354 nan 8.360 nan 0.000 0.454 5 Q N -0.103 119.649 119.800 -0.079 0.000 2.197 5 Q HA -0.196 4.144 4.340 -0.000 0.000 0.207 5 Q C 1.946 177.793 176.000 -0.256 0.000 0.984 5 Q CA 1.399 57.136 55.803 -0.111 0.000 0.869 5 Q CB -0.489 28.240 28.738 -0.014 0.000 0.906 5 Q HN 0.362 nan 8.270 nan 0.000 0.426 6 A N 0.960 123.515 122.820 -0.442 0.000 1.873 6 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 6 A C 2.232 179.643 177.584 -0.288 0.000 1.186 6 A CA 1.639 53.370 52.037 -0.509 0.000 0.616 6 A CB -0.539 17.981 19.000 -0.800 0.000 0.823 6 A HN 0.354 nan 8.150 nan 0.000 0.442 7 A N -1.151 121.540 122.820 -0.214 0.000 2.206 7 A HA -0.009 4.311 4.320 -0.000 0.000 0.211 7 A C 1.785 179.326 177.584 -0.071 0.000 1.158 7 A CA 0.932 52.894 52.037 -0.125 0.000 0.761 7 A CB -0.521 18.431 19.000 -0.079 0.000 0.801 7 A HN 0.624 nan 8.150 nan 0.000 0.473 8 Q N -0.240 119.505 119.800 -0.090 0.000 2.528 8 Q HA -0.178 4.162 4.340 -0.000 0.000 0.217 8 Q C 0.269 176.255 176.000 -0.024 0.000 0.988 8 Q CA 1.045 56.816 55.803 -0.054 0.000 0.900 8 Q CB -0.130 28.568 28.738 -0.065 0.000 0.947 8 Q HN 0.841 nan 8.270 nan 0.000 0.502 9 R N -2.659 117.831 120.500 -0.017 0.000 2.643 9 R HA 0.631 4.971 4.340 -0.000 0.000 0.269 9 R C -1.005 175.341 176.300 0.076 0.000 1.037 9 R CA -0.388 55.727 56.100 0.025 0.000 0.894 9 R CB 0.720 31.033 30.300 0.022 0.000 1.238 9 R HN -0.061 nan 8.270 nan 0.000 0.459 10 A N 2.112 124.999 122.820 0.111 0.000 2.653 10 A HA -0.057 4.263 4.320 -0.000 0.000 0.227 10 A C -0.241 177.491 177.584 0.247 0.000 1.066 10 A CA 0.653 52.799 52.037 0.181 0.000 0.771 10 A CB -0.379 18.679 19.000 0.098 0.000 0.980 10 A HN 0.760 nan 8.150 nan 0.000 0.507 11 H N -0.321 118.751 119.070 0.004 0.000 2.509 11 H HA 0.477 5.033 4.556 -0.000 0.000 0.359 11 H C 1.145 176.481 175.328 0.013 0.000 1.253 11 H CA 0.077 56.129 56.048 0.007 0.000 1.373 11 H CB 1.110 30.873 29.762 0.002 0.000 1.555 11 H HN 0.889 nan 8.280 nan 0.000 0.586 12 T N -2.581 112.054 114.554 0.134 0.000 3.265 12 T HA 0.025 4.375 4.350 -0.000 0.000 0.263 12 T C 1.199 175.933 174.700 0.057 0.000 0.862 12 T CA -0.322 61.825 62.100 0.078 0.000 0.900 12 T CB -0.297 68.605 68.868 0.056 0.000 1.260 12 T HN 0.351 nan 8.240 nan 0.000 0.547 13 L N 1.347 122.601 121.223 0.053 0.000 2.675 13 L HA 0.389 4.729 4.340 -0.000 0.000 0.238 13 L C 0.455 177.349 176.870 0.040 0.000 1.155 13 L CA 0.540 55.403 54.840 0.038 0.000 0.881 13 L CB -0.457 41.619 42.059 0.029 0.000 1.008 13 L HN 0.288 nan 8.230 nan 0.000 0.443 14 L N 0.135 121.388 121.223 0.050 0.000 2.719 14 L HA 0.296 4.636 4.340 -0.000 0.000 0.236 14 L C 0.079 176.967 176.870 0.029 0.000 1.221 14 L CA -0.052 54.813 54.840 0.041 0.000 1.048 14 L CB 0.497 42.586 42.059 0.050 0.000 1.364 14 L HN 0.152 nan 8.230 nan 0.000 0.447 15 S N 0.392 116.106 115.700 0.024 0.000 2.611 15 S HA 0.596 5.066 4.470 -0.000 0.000 0.270 15 S C -2.889 171.719 174.600 0.013 0.000 1.131 15 S CA -0.902 57.308 58.200 0.017 0.000 0.826 15 S CB 1.250 64.460 63.200 0.018 0.000 1.095 15 S HN 0.073 nan 8.310 nan 0.000 0.461 16 P HA 0.402 nan 4.420 nan 0.000 0.272 16 P C -2.603 174.701 177.300 0.006 0.000 1.223 16 P CA -0.694 62.410 63.100 0.007 0.000 0.784 16 P CB -0.490 31.212 31.700 0.004 0.000 0.923 17 P HA 0.004 nan 4.420 nan 0.000 0.261 17 P C -0.322 176.978 177.300 -0.001 0.000 1.173 17 P CA 0.440 63.541 63.100 0.001 0.000 0.760 17 P CB 0.203 31.903 31.700 -0.000 0.000 0.783 18 S N 1.534 117.232 115.700 -0.003 0.000 2.664 18 S HA 0.728 5.198 4.470 -0.000 0.000 0.304 18 S C 0.885 175.479 174.600 -0.009 0.000 1.099 18 S CA -0.193 58.005 58.200 -0.004 0.000 1.003 18 S CB 1.996 65.193 63.200 -0.004 0.000 1.092 18 S HN 0.357 nan 8.310 nan 0.000 0.525 19 A N 1.191 124.004 122.820 -0.011 0.000 1.861 19 A HA 0.166 4.486 4.320 -0.000 0.000 0.212 19 A C 1.111 178.683 177.584 -0.021 0.000 1.199 19 A CA 0.289 52.317 52.037 -0.015 0.000 0.613 19 A CB -1.127 17.866 19.000 -0.013 0.000 0.846 19 A HN 0.900 nan 8.150 nan 0.000 0.446 20 N N 1.350 120.037 118.700 -0.021 0.000 2.301 20 N HA -0.049 4.691 4.740 -0.000 0.000 0.267 20 N C -1.131 174.355 175.510 -0.040 0.000 1.304 20 N CA 0.538 53.570 53.050 -0.030 0.000 0.851 20 N CB -0.113 38.360 38.487 -0.023 0.000 1.070 20 N HN 0.507 nan 8.380 nan 0.000 0.483 21 N N 1.019 119.684 118.700 -0.059 0.000 2.371 21 N HA 0.298 5.037 4.740 -0.000 0.000 0.291 21 N C -1.203 174.225 175.510 -0.138 0.000 1.053 21 N CA -0.627 52.375 53.050 -0.079 0.000 0.870 21 N CB 1.536 39.984 38.487 -0.064 0.000 1.503 21 N HN 0.473 nan 8.380 nan 0.000 0.485 22 A N 1.784 124.488 122.820 -0.194 0.000 2.409 22 A HA 0.482 4.801 4.320 -0.000 0.000 0.262 22 A C -0.343 176.946 177.584 -0.491 0.000 1.113 22 A CA 0.237 52.035 52.037 -0.398 0.000 0.790 22 A CB 0.113 18.805 19.000 -0.513 0.000 1.046 22 A HN 0.520 nan 8.150 nan 0.000 0.496 23 T N 2.234 116.462 114.554 -0.542 0.000 2.949 23 T HA 0.512 4.862 4.350 -0.000 0.000 0.300 23 T C -0.698 173.744 174.700 -0.431 0.000 0.988 23 T CA -0.134 61.739 62.100 -0.377 0.000 0.993 23 T CB 0.408 69.169 68.868 -0.179 0.000 0.984 23 T HN 0.346 nan 8.240 nan 0.000 0.442 24 F N 1.806 121.742 119.950 -0.024 0.000 2.394 24 F HA 0.609 5.136 4.527 -0.000 0.000 0.340 24 F C 0.941 176.715 175.800 -0.044 0.000 1.105 24 F CA -1.021 56.959 58.000 -0.034 0.000 1.124 24 F CB 0.954 39.930 39.000 -0.040 0.000 1.145 24 F HN 0.656 nan 8.300 nan 0.000 0.505 25 A N 4.475 127.386 122.820 0.152 0.000 2.302 25 A HA 0.418 4.738 4.320 -0.000 0.000 0.295 25 A C 0.336 177.936 177.584 0.027 0.000 1.235 25 A CA -0.642 51.431 52.037 0.061 0.000 0.876 25 A CB 0.210 19.234 19.000 0.040 0.000 1.133 25 A HN 0.919 nan 8.150 nan 0.000 0.533 26 R N 2.213 122.716 120.500 0.005 0.000 2.861 26 R HA 0.273 4.613 4.340 -0.000 0.000 0.268 26 R C 0.362 176.630 176.300 -0.055 0.000 1.027 26 R CA 0.183 56.261 56.100 -0.037 0.000 1.163 26 R CB 0.308 30.593 30.300 -0.026 0.000 1.060 26 R HN 0.853 nan 8.270 nan 0.000 0.483 27 V N 0.566 120.435 119.914 -0.075 0.000 2.963 27 V HA 0.310 4.430 4.120 -0.000 0.000 0.306 27 V C -2.155 173.936 176.094 -0.005 0.000 1.077 27 V CA -1.638 60.637 62.300 -0.042 0.000 1.124 27 V CB 0.519 32.344 31.823 0.003 0.000 0.987 27 V HN 0.772 nan 8.190 nan 0.000 0.487 28 P HA 0.205 nan 4.420 nan 0.000 0.268 28 P C 0.087 177.401 177.300 0.023 0.000 1.282 28 P CA 0.020 63.131 63.100 0.018 0.000 0.880 28 P CB 0.373 32.088 31.700 0.025 0.000 0.971 29 V N 2.564 122.484 119.914 0.010 0.000 3.273 29 V HA 0.110 4.230 4.120 -0.000 0.000 0.379 29 V C 1.613 177.719 176.094 0.020 0.000 1.256 29 V CA 0.744 63.047 62.300 0.005 0.000 1.455 29 V CB -1.112 30.691 31.823 -0.033 0.000 1.247 29 V HN 0.517 nan 8.190 nan 0.000 0.469 30 A N 0.102 122.945 122.820 0.039 0.000 2.169 30 A HA 0.138 4.458 4.320 -0.000 0.000 0.210 30 A C 1.366 178.999 177.584 0.082 0.000 1.168 30 A CA 0.408 52.477 52.037 0.053 0.000 0.813 30 A CB 0.087 19.112 19.000 0.041 0.000 0.861 30 A HN 0.495 nan 8.150 nan 0.000 0.481 31 T N 0.340 114.948 114.554 0.091 0.000 3.281 31 T HA 0.476 4.826 4.350 -0.000 0.000 0.359 31 T C -0.945 173.851 174.700 0.160 0.000 1.459 31 T CA -0.120 62.040 62.100 0.100 0.000 1.114 31 T CB -0.735 68.174 68.868 0.069 0.000 1.162 31 T HN 0.335 nan 8.240 nan 0.000 0.665 32 Y N 0.923 121.235 120.300 0.019 0.000 2.553 32 Y HA 0.587 5.137 4.550 -0.000 0.000 0.347 32 Y C -1.079 174.842 175.900 0.035 0.000 1.019 32 Y CA -0.722 57.391 58.100 0.021 0.000 1.032 32 Y CB 2.074 40.545 38.460 0.018 0.000 1.284 32 Y HN 0.300 nan 8.280 nan 0.000 0.466 33 T N 5.099 119.260 114.554 -0.655 0.000 3.355 33 T HA 0.147 4.497 4.350 -0.000 0.000 0.324 33 T C -1.345 172.951 174.700 -0.673 0.000 0.932 33 T CA -0.870 60.966 62.100 -0.441 0.000 1.032 33 T CB 0.327 69.085 68.868 -0.182 0.000 1.027 33 T HN 0.678 nan 8.240 nan 0.000 0.456 34 N N 2.042 120.429 118.700 -0.521 0.000 2.518 34 N HA 0.140 4.880 4.740 -0.000 0.000 0.266 34 N C 0.385 175.861 175.510 -0.055 0.000 1.196 34 N CA 0.024 52.962 53.050 -0.185 0.000 0.947 34 N CB 0.945 39.552 38.487 0.200 0.000 1.098 34 N HN 0.676 nan 8.380 nan 0.000 0.450 35 S N -0.137 115.567 115.700 0.007 0.000 2.941 35 S HA 0.071 4.541 4.470 -0.000 0.000 0.248 35 S C 0.200 174.885 174.600 0.141 0.000 0.962 35 S CA -0.493 57.733 58.200 0.043 0.000 1.092 35 S CB -0.952 62.248 63.200 0.000 0.000 1.113 35 S HN 0.460 nan 8.310 nan 0.000 0.512 36 S N 0.232 116.063 115.700 0.219 0.000 2.660 36 S HA 0.135 4.604 4.470 -0.000 0.000 0.227 36 S C 1.317 176.137 174.600 0.367 0.000 0.948 36 S CA -0.293 58.143 58.200 0.393 0.000 0.948 36 S CB -0.098 63.308 63.200 0.344 0.000 0.779 36 S HN 0.414 nan 8.310 nan 0.000 0.487 37 Q N 2.923 122.839 119.800 0.194 0.000 2.062 37 Q HA -0.067 4.273 4.340 -0.000 0.000 0.209 37 Q C -0.946 175.104 176.000 0.084 0.000 0.996 37 Q CA 1.905 57.779 55.803 0.118 0.000 0.859 37 Q CB -2.146 26.628 28.738 0.061 0.000 0.920 37 Q HN 0.498 nan 8.270 nan 0.000 0.415 38 P HA -0.127 nan 4.420 nan 0.000 0.261 38 P C -0.417 176.652 177.300 -0.386 0.000 1.288 38 P CA 1.127 64.102 63.100 -0.208 0.000 0.751 38 P CB -0.320 31.194 31.700 -0.310 0.000 1.103 39 F N -1.246 118.742 119.950 0.064 0.000 2.834 39 F HA 0.258 4.785 4.527 -0.000 0.000 0.332 39 F C 1.385 177.230 175.800 0.075 0.000 1.056 39 F CA -0.421 57.638 58.000 0.098 0.000 1.178 39 F CB 0.355 39.417 39.000 0.104 0.000 1.037 39 F HN -0.300 nan 8.300 nan 0.000 0.580 40 R N 2.025 122.648 120.500 0.205 0.000 2.340 40 R HA 0.605 4.945 4.340 -0.000 0.000 0.300 40 R C -0.706 175.636 176.300 0.071 0.000 1.069 40 R CA 0.102 56.277 56.100 0.124 0.000 0.984 40 R CB 0.795 31.152 30.300 0.095 0.000 1.003 40 R HN 0.128 nan 8.270 nan 0.000 0.459 54 Y N 3.289 123.662 120.300 0.121 0.000 2.468 54 Y HA 0.300 4.850 4.550 -0.000 0.000 0.268 54 Y C 2.030 177.973 175.900 0.073 0.000 1.177 54 Y CA 0.582 58.734 58.100 0.086 0.000 1.265 54 Y CB 0.135 38.649 38.460 0.091 0.000 1.103 54 Y HN 0.727 nan 8.280 nan 0.000 0.522 55 A N 0.272 123.208 122.820 0.193 0.000 1.881 55 A HA -0.343 3.977 4.320 -0.000 0.000 0.219 55 A C 2.389 180.019 177.584 0.076 0.000 1.215 55 A CA 3.086 55.193 52.037 0.118 0.000 0.648 55 A CB -1.318 17.731 19.000 0.081 0.000 0.832 55 A HN 0.479 nan 8.150 nan 0.000 0.455 56 T N -0.888 113.691 114.554 0.042 0.000 2.714 56 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 56 T C 1.868 176.587 174.700 0.031 0.000 1.036 56 T CA 1.705 63.814 62.100 0.015 0.000 1.148 56 T CB -0.455 68.403 68.868 -0.017 0.000 0.856 56 T HN 0.591 nan 8.240 nan 0.000 0.462 57 R N 0.699 121.234 120.500 0.058 0.000 2.082 57 R HA 0.111 4.451 4.340 -0.000 0.000 0.228 57 R C 2.668 179.027 176.300 0.097 0.000 1.140 57 R CA 1.361 57.521 56.100 0.100 0.000 0.920 57 R CB -0.892 29.491 30.300 0.138 0.000 0.828 57 R HN 0.298 nan 8.270 nan 0.000 0.430 58 L N 0.931 122.220 121.223 0.109 0.000 2.123 58 L HA -0.289 4.051 4.340 -0.000 0.000 0.217 58 L C 2.376 179.271 176.870 0.043 0.000 1.081 58 L CA 1.466 56.359 54.840 0.088 0.000 0.772 58 L CB -0.384 41.732 42.059 0.096 0.000 0.890 58 L HN 0.283 nan 8.230 nan 0.000 0.437 59 I N -1.396 119.190 120.570 0.027 0.000 2.202 59 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 59 I C 2.514 178.598 176.117 -0.056 0.000 1.091 59 I CA 1.264 62.558 61.300 -0.010 0.000 1.368 59 I CB -0.367 37.628 38.000 -0.008 0.000 1.058 59 I HN 0.319 nan 8.210 nan 0.000 0.410 60 Q N 0.041 119.815 119.800 -0.043 0.000 2.083 60 Q HA -0.105 4.235 4.340 -0.000 0.000 0.198 60 Q C 2.379 178.253 176.000 -0.211 0.000 0.969 60 Q CA 1.195 56.933 55.803 -0.108 0.000 0.838 60 Q CB -0.052 28.685 28.738 -0.003 0.000 0.900 60 Q HN 0.453 nan 8.270 nan 0.000 0.436 61 M N 0.262 119.857 119.600 -0.008 0.000 2.175 61 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 61 M C 2.135 178.438 176.300 0.005 0.000 1.063 61 M CA 1.238 56.605 55.300 0.112 0.000 1.119 61 M CB -0.838 31.876 32.600 0.191 0.000 1.377 61 M HN 0.174 nan 8.290 nan 0.000 0.415 62 R N 0.943 121.424 120.500 -0.032 0.000 2.179 62 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 62 R C -0.893 175.371 176.300 -0.060 0.000 1.119 62 R CA 2.684 58.769 56.100 -0.024 0.000 0.915 62 R CB -1.712 28.569 30.300 -0.032 0.000 0.870 62 R HN 0.139 nan 8.270 nan 0.000 0.432 63 P HA -0.207 nan 4.420 nan 0.000 0.218 63 P C 0.763 178.026 177.300 -0.061 0.000 1.154 63 P CA 1.872 64.856 63.100 -0.194 0.000 0.872 63 P CB -0.175 31.295 31.700 -0.383 0.000 0.790 64 F N -1.720 118.241 119.950 0.019 0.000 2.022 64 F HA -0.143 4.384 4.527 -0.000 0.000 0.293 64 F C 2.169 177.972 175.800 0.005 0.000 1.142 64 F CA 0.203 58.207 58.000 0.007 0.000 1.177 64 F CB -1.233 37.775 39.000 0.014 0.000 0.982 64 F HN -0.242 nan 8.300 nan 0.000 0.473 65 L N 0.545 121.906 121.223 0.231 0.000 2.137 65 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 65 L C 2.129 179.055 176.870 0.093 0.000 1.085 65 L CA 1.673 56.591 54.840 0.131 0.000 0.760 65 L CB -0.941 41.191 42.059 0.120 0.000 0.893 65 L HN 0.191 nan 8.230 nan 0.000 0.434 66 E N -0.928 119.327 120.200 0.091 0.000 2.015 66 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 66 E C 1.899 178.541 176.600 0.070 0.000 0.991 66 E CA 0.882 57.332 56.400 0.084 0.000 0.802 66 E CB -0.246 29.492 29.700 0.063 0.000 0.759 66 E HN 0.447 nan 8.360 nan 0.000 0.447 67 N N 0.602 119.343 118.700 0.068 0.000 2.443 67 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 67 N C 1.617 177.133 175.510 0.010 0.000 1.037 67 N CA 0.580 53.660 53.050 0.049 0.000 0.896 67 N CB 0.176 38.705 38.487 0.070 0.000 0.959 67 N HN 0.030 nan 8.380 nan 0.000 0.442 68 R N 0.445 120.944 120.500 -0.002 0.000 2.066 68 R HA 0.136 4.476 4.340 -0.000 0.000 0.224 68 R C 2.010 178.215 176.300 -0.158 0.000 1.122 68 R CA 0.856 56.902 56.100 -0.089 0.000 0.974 68 R CB -0.928 29.327 30.300 -0.075 0.000 0.871 68 R HN 0.169 nan 8.270 nan 0.000 0.435 69 A N 1.100 123.845 122.820 -0.124 0.000 1.930 69 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 69 A C 2.105 179.664 177.584 -0.041 0.000 1.175 69 A CA 1.150 53.044 52.037 -0.239 0.000 0.627 69 A CB -0.373 18.690 19.000 0.106 0.000 0.815 69 A HN 0.343 nan 8.150 nan 0.000 0.443 70 Q N -0.475 119.354 119.800 0.048 0.000 2.135 70 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 70 Q C 2.320 178.342 176.000 0.037 0.000 0.981 70 Q CA 1.860 57.712 55.803 0.081 0.000 0.856 70 Q CB -0.190 28.588 28.738 0.067 0.000 0.902 70 Q HN 0.986 nan 8.270 nan 0.000 0.425 71 Q N -1.325 118.460 119.800 -0.026 0.000 2.269 71 Q HA -0.098 4.242 4.340 -0.000 0.000 0.201 71 Q C 1.451 177.416 176.000 -0.058 0.000 0.946 71 Q CA 0.964 56.742 55.803 -0.042 0.000 0.877 71 Q CB -0.270 28.424 28.738 -0.074 0.000 0.963 71 Q HN 0.510 nan 8.270 nan 0.000 0.472 72 H N -1.193 117.688 119.070 -0.315 0.000 2.462 72 H HA -0.047 4.509 4.556 -0.000 0.000 0.292 72 H C 0.252 175.280 175.328 -0.501 0.000 1.049 72 H CA 0.674 56.398 56.048 -0.541 0.000 1.334 72 H CB 0.465 29.641 29.762 -0.977 0.000 1.404 72 H HN 0.371 nan 8.280 nan 0.000 0.544 73 W N 0.503 121.809 121.300 0.009 0.000 2.467 73 W HA 0.359 5.019 4.660 -0.000 0.000 0.369 73 W C 0.571 177.058 176.519 -0.052 0.000 0.938 73 W CA 0.449 57.729 57.345 -0.107 0.000 1.845 73 W CB -0.178 29.146 29.460 -0.226 0.000 1.167 73 W HN 0.282 nan 8.180 nan 0.000 0.558 74 G N 1.565 110.456 108.800 0.152 0.000 2.880 74 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.617 74 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.617 74 G C 1.019 175.986 174.900 0.111 0.000 1.493 74 G CA 0.209 45.372 45.100 0.104 0.000 0.916 74 G HN 0.275 nan 8.290 nan 0.000 0.553 75 S N -0.639 115.108 115.700 0.078 0.000 2.409 75 S HA -0.118 4.352 4.470 -0.000 0.000 0.237 75 S C 2.228 176.882 174.600 0.091 0.000 1.060 75 S CA 2.041 60.285 58.200 0.074 0.000 1.052 75 S CB -0.826 62.406 63.200 0.053 0.000 0.871 75 S HN 2.473 nan 8.310 nan 0.000 0.465 76 G N 2.257 111.115 108.800 0.097 0.000 2.529 76 G HA2 0.277 4.237 3.960 -0.000 0.000 0.285 76 G HA3 0.277 4.237 3.960 -0.000 0.000 0.285 76 G C -0.055 174.930 174.900 0.141 0.000 0.632 76 G CA -0.296 44.866 45.100 0.105 0.000 2.116 76 G HN 0.448 nan 8.290 nan 0.000 0.538 77 V N 2.083 122.071 119.914 0.122 0.000 2.442 77 V HA 0.085 4.205 4.120 -0.000 0.000 0.272 77 V C 1.759 177.937 176.094 0.139 0.000 0.989 77 V CA 1.153 63.533 62.300 0.134 0.000 1.123 77 V CB 0.514 32.395 31.823 0.096 0.000 1.008 77 V HN 0.580 nan 8.190 nan 0.000 0.469 78 G N 4.231 113.146 108.800 0.192 0.000 2.920 78 G HA2 0.007 3.967 3.960 -0.000 0.000 0.208 78 G HA3 0.007 3.967 3.960 -0.000 0.000 0.208 78 G C 0.657 175.637 174.900 0.133 0.000 1.159 78 G CA -0.182 45.020 45.100 0.168 0.000 0.784 78 G HN 0.567 nan 8.290 nan 0.000 0.535 79 V N 1.897 121.891 119.914 0.132 0.000 2.620 79 V HA 0.018 4.138 4.120 -0.000 0.000 0.250 79 V C 0.102 176.238 176.094 0.071 0.000 0.990 79 V CA 0.880 63.240 62.300 0.101 0.000 1.196 79 V CB -0.589 31.286 31.823 0.087 0.000 1.075 79 V HN 0.107 nan 8.190 nan 0.000 0.473 80 K N 4.627 125.067 120.400 0.066 0.000 2.541 80 K HA 0.418 4.738 4.320 -0.000 0.000 0.250 80 K C -0.060 176.566 176.600 0.043 0.000 0.950 80 K CA -0.751 55.566 56.287 0.050 0.000 0.805 80 K CB 2.282 34.812 32.500 0.049 0.000 1.166 80 K HN 0.488 nan 8.250 nan 0.000 0.430 81 K N 1.225 121.644 120.400 0.031 0.000 2.188 81 K HA 0.031 4.351 4.320 -0.000 0.000 0.246 81 K C 1.395 178.008 176.600 0.022 0.000 1.026 81 K CA -0.367 55.934 56.287 0.022 0.000 0.871 81 K CB 0.385 32.895 32.500 0.017 0.000 1.042 81 K HN 0.218 nan 8.250 nan 0.000 0.509 82 L N 1.457 122.686 121.223 0.010 0.000 2.362 82 L HA -0.156 4.184 4.340 -0.000 0.000 0.219 82 L C 2.181 179.063 176.870 0.020 0.000 1.134 82 L CA 1.467 56.314 54.840 0.012 0.000 0.807 82 L CB -0.602 41.452 42.059 -0.010 0.000 0.927 82 L HN 0.832 nan 8.230 nan 0.000 0.447 83 C N -2.251 117.057 119.300 0.013 0.000 2.538 83 C HA 0.052 4.512 4.460 -0.000 0.000 0.281 83 C C 1.906 176.904 174.990 0.012 0.000 1.320 83 C CA 0.053 59.077 59.018 0.010 0.000 1.714 83 C CB -1.225 26.518 27.740 0.005 0.000 2.095 83 C HN 0.529 nan 8.230 nan 0.000 0.497 84 E N 2.908 123.118 120.200 0.015 0.000 2.461 84 E HA 0.102 4.452 4.350 -0.000 0.000 0.196 84 E C 0.630 177.239 176.600 0.016 0.000 1.129 84 E CA -0.163 56.245 56.400 0.014 0.000 0.902 84 E CB -0.412 29.297 29.700 0.016 0.000 0.963 84 E HN 0.801 nan 8.360 nan 0.000 0.503 85 L N -0.584 120.653 121.223 0.023 0.000 2.360 85 L HA 0.228 4.567 4.340 -0.000 0.000 0.276 85 L C -0.344 176.522 176.870 -0.006 0.000 1.121 85 L CA -0.650 54.204 54.840 0.023 0.000 0.845 85 L CB 0.683 42.780 42.059 0.063 0.000 1.143 85 L HN -0.129 nan 8.230 nan 0.000 0.452 86 Q N 4.357 124.141 119.800 -0.026 0.000 2.368 86 Q HA 0.445 4.785 4.340 -0.000 0.000 0.256 86 Q C -2.364 173.595 176.000 -0.068 0.000 0.980 86 Q CA -2.025 53.754 55.803 -0.040 0.000 0.887 86 Q CB 1.154 29.870 28.738 -0.037 0.000 1.221 86 Q HN 0.537 nan 8.270 nan 0.000 0.458 87 P HA -0.186 nan 4.420 nan 0.000 0.262 87 P C -0.085 177.148 177.300 -0.111 0.000 1.151 87 P CA 0.925 63.970 63.100 -0.091 0.000 0.757 87 P CB 0.400 32.060 31.700 -0.067 0.000 0.754 88 E N -1.038 119.068 120.200 -0.156 0.000 3.286 88 E HA -0.250 4.100 4.350 -0.000 0.000 0.292 88 E C 0.096 176.597 176.600 -0.165 0.000 0.928 88 E CA 0.924 57.227 56.400 -0.162 0.000 0.982 88 E CB -1.738 27.895 29.700 -0.112 0.000 1.500 88 E HN 0.697 nan 8.360 nan 0.000 0.441 89 E N 1.262 121.353 120.200 -0.180 0.000 2.174 89 E HA 0.184 4.534 4.350 -0.000 0.000 0.282 89 E C -0.348 176.114 176.600 -0.231 0.000 0.992 89 E CA -0.713 55.594 56.400 -0.156 0.000 0.803 89 E CB 0.679 30.318 29.700 -0.103 0.000 1.090 89 E HN -0.207 nan 8.360 nan 0.000 0.396 90 K N 4.503 124.774 120.400 -0.214 0.000 2.292 90 K HA 0.201 4.521 4.320 -0.000 0.000 0.290 90 K C -0.275 176.162 176.600 -0.272 0.000 1.083 90 K CA -0.161 55.927 56.287 -0.332 0.000 0.918 90 K CB -0.220 32.157 32.500 -0.204 0.000 1.089 90 K HN 0.587 nan 8.250 nan 0.000 0.473 91 C N -0.380 118.699 119.300 -0.368 0.000 3.275 91 C HA 0.654 5.114 4.460 -0.000 0.000 0.373 91 C C -0.445 174.481 174.990 -0.108 0.000 1.934 91 C CA -1.159 57.782 59.018 -0.127 0.000 1.228 91 C CB 1.622 29.356 27.740 -0.011 0.000 2.317 91 C HN 0.751 nan 8.230 nan 0.000 0.437 92 C N 1.653 121.011 119.300 0.097 0.000 2.397 92 C HA 0.792 5.252 4.460 -0.000 0.000 0.325 92 C C -0.574 174.483 174.990 0.111 0.000 1.201 92 C CA -0.012 59.108 59.018 0.169 0.000 1.377 92 C CB -0.193 27.757 27.740 0.351 0.000 2.038 92 C HN 0.797 nan 8.230 nan 0.000 0.457 93 V N 6.398 126.318 119.914 0.009 0.000 2.472 93 V HA 0.550 4.670 4.120 -0.000 0.000 0.290 93 V C -0.054 176.031 176.094 -0.016 0.000 1.037 93 V CA -0.506 61.765 62.300 -0.048 0.000 0.908 93 V CB 1.664 33.355 31.823 -0.220 0.000 0.985 93 V HN 0.659 nan 8.190 nan 0.000 0.454 94 V N 3.882 123.806 119.914 0.016 0.000 2.357 94 V HA 0.918 5.038 4.120 -0.000 0.000 0.284 94 V C 0.566 176.674 176.094 0.024 0.000 1.018 94 V CA 0.526 62.848 62.300 0.037 0.000 0.841 94 V CB 1.043 32.904 31.823 0.062 0.000 0.991 94 V HN 1.134 nan 8.190 nan 0.000 0.437 95 G N 3.448 112.264 108.800 0.026 0.000 2.634 95 G HA2 0.571 4.531 3.960 -0.000 0.000 0.309 95 G HA3 0.571 4.531 3.960 -0.000 0.000 0.309 95 G C -0.891 174.059 174.900 0.084 0.000 1.299 95 G CA -0.389 44.739 45.100 0.047 0.000 0.798 95 G HN 0.452 nan 8.290 nan 0.000 0.490 96 T N 0.523 115.154 114.554 0.129 0.000 2.902 96 T HA 0.643 4.993 4.350 -0.000 0.000 0.283 96 T C -0.184 174.646 174.700 0.217 0.000 1.009 96 T CA -0.180 62.023 62.100 0.173 0.000 1.051 96 T CB 1.432 70.457 68.868 0.263 0.000 0.999 96 T HN 0.343 nan 8.240 nan 0.000 0.474 97 L N 2.294 123.598 121.223 0.136 0.000 2.334 97 L HA 0.673 5.013 4.340 -0.000 0.000 0.275 97 L C -1.198 175.757 176.870 0.142 0.000 1.036 97 L CA -0.764 54.178 54.840 0.171 0.000 0.807 97 L CB 1.030 43.143 42.059 0.091 0.000 1.231 97 L HN 0.539 nan 8.230 nan 0.000 0.438 98 F N 1.631 121.549 119.950 -0.053 0.000 2.569 98 F HA 0.511 5.038 4.527 -0.000 0.000 0.312 98 F C -0.077 175.702 175.800 -0.034 0.000 1.109 98 F CA -0.872 57.091 58.000 -0.061 0.000 0.919 98 F CB 1.931 40.880 39.000 -0.085 0.000 1.211 98 F HN 0.220 nan 8.300 nan 0.000 0.446 99 K N 1.838 122.308 120.400 0.117 0.000 2.281 99 K HA 0.970 5.290 4.320 -0.000 0.000 0.242 99 K C -1.416 175.203 176.600 0.031 0.000 0.971 99 K CA -0.646 55.679 56.287 0.064 0.000 0.834 99 K CB 2.193 34.721 32.500 0.047 0.000 1.181 99 K HN 0.855 nan 8.250 nan 0.000 0.435 100 A N 2.667 125.472 122.820 -0.025 0.000 2.567 100 A HA 0.361 4.681 4.320 -0.000 0.000 0.291 100 A C -1.605 175.833 177.584 -0.243 0.000 1.048 100 A CA -0.848 51.115 52.037 -0.123 0.000 0.661 100 A CB 1.362 20.321 19.000 -0.068 0.000 1.288 100 A HN 0.685 nan 8.150 nan 0.000 0.424 125 K N 0.424 120.720 120.400 -0.173 0.000 2.371 125 K HA 0.513 4.833 4.320 -0.000 0.000 0.251 125 K C -1.512 174.937 176.600 -0.252 0.000 0.934 125 K CA -0.493 55.633 56.287 -0.269 0.000 0.798 125 K CB 1.521 33.880 32.500 -0.235 0.000 1.204 125 K HN 0.429 nan 8.250 nan 0.000 0.427 126 Y N 1.726 122.042 120.300 0.026 0.000 2.625 126 Y HA 0.208 4.758 4.550 -0.000 0.000 0.285 126 Y C 0.568 176.207 175.900 -0.434 0.000 1.168 126 Y CA -1.075 56.925 58.100 -0.167 0.000 1.250 126 Y CB -0.700 37.686 38.460 -0.123 0.000 1.130 126 Y HN 0.433 nan 8.280 nan 0.000 0.526 127 I N -1.465 118.999 120.570 -0.177 0.000 2.692 127 I HA 0.224 4.394 4.170 -0.000 0.000 0.284 127 I C -0.248 175.694 176.117 -0.292 0.000 1.159 127 I CA -0.368 60.811 61.300 -0.201 0.000 1.423 127 I CB 0.594 38.532 38.000 -0.103 0.000 1.380 127 I HN 0.063 nan 8.210 nan 0.000 0.580 128 H N 4.856 123.917 119.070 -0.014 0.000 2.472 128 H HA 0.328 4.884 4.556 -0.000 0.000 0.335 128 H C -1.758 173.565 175.328 -0.008 0.000 1.136 128 H CA -1.667 54.376 56.048 -0.008 0.000 1.264 128 H CB 0.613 30.365 29.762 -0.018 0.000 1.486 128 H HN 0.420 nan 8.280 nan 0.000 0.517 129 P HA -0.204 nan 4.420 nan 0.000 0.219 129 P C -0.431 176.902 177.300 0.055 0.000 1.158 129 P CA 1.659 64.792 63.100 0.056 0.000 0.895 129 P CB 0.237 31.967 31.700 0.049 0.000 0.792 130 D N -0.883 119.558 120.400 0.068 0.000 2.421 130 D HA 0.222 4.862 4.640 -0.000 0.000 0.254 130 D C -0.607 175.718 176.300 0.041 0.000 1.238 130 D CA -0.321 53.706 54.000 0.045 0.000 0.919 130 D CB 0.611 41.427 40.800 0.027 0.000 1.152 130 D HN -0.099 nan 8.370 nan 0.000 0.552 131 D N 1.003 121.432 120.400 0.048 0.000 2.549 131 D HA 0.514 5.154 4.640 -0.000 0.000 0.270 131 D C -0.154 176.153 176.300 0.011 0.000 1.181 131 D CA -0.303 53.713 54.000 0.027 0.000 1.070 131 D CB 1.361 42.205 40.800 0.075 0.000 1.154 131 D HN 0.261 nan 8.370 nan 0.000 0.602 132 E N -0.082 120.120 120.200 0.004 0.000 2.372 132 E HA 0.372 4.721 4.350 -0.000 0.000 0.279 132 E C -1.040 175.575 176.600 0.024 0.000 0.946 132 E CA -0.533 55.874 56.400 0.011 0.000 0.769 132 E CB 2.229 31.927 29.700 -0.002 0.000 1.230 132 E HN 0.171 nan 8.360 nan 0.000 0.442 133 L N 2.445 123.686 121.223 0.031 0.000 2.280 133 L HA 0.493 4.833 4.340 -0.000 0.000 0.287 133 L C -0.253 176.638 176.870 0.036 0.000 1.023 133 L CA -0.974 53.891 54.840 0.043 0.000 0.819 133 L CB 1.431 43.508 42.059 0.030 0.000 1.212 133 L HN 0.231 nan 8.230 nan 0.000 0.420 134 V N 5.502 125.447 119.914 0.052 0.000 2.472 134 V HA 0.498 4.618 4.120 -0.000 0.000 0.290 134 V C -0.725 175.379 176.094 0.017 0.000 1.037 134 V CA -0.651 61.650 62.300 0.001 0.000 0.908 134 V CB 1.895 33.682 31.823 -0.061 0.000 0.985 134 V HN 0.591 nan 8.190 nan 0.000 0.454 135 L N 6.109 127.312 121.223 -0.034 0.000 2.280 135 L HA 0.595 4.935 4.340 -0.000 0.000 0.287 135 L C -0.067 176.762 176.870 -0.068 0.000 1.023 135 L CA 0.272 55.095 54.840 -0.028 0.000 0.819 135 L CB 1.094 43.098 42.059 -0.093 0.000 1.212 135 L HN 0.764 nan 8.230 nan 0.000 0.420 136 E N 3.077 123.253 120.200 -0.041 0.000 2.200 136 E HA 0.190 4.540 4.350 -0.000 0.000 0.283 136 E C -1.217 175.381 176.600 -0.003 0.000 1.015 136 E CA -0.351 55.995 56.400 -0.089 0.000 0.819 136 E CB 1.734 31.322 29.700 -0.188 0.000 1.081 136 E HN 0.653 nan 8.360 nan 0.000 0.397 137 D N 1.547 121.933 120.400 -0.023 0.000 2.384 137 D HA 0.084 4.724 4.640 -0.000 0.000 0.250 137 D C 0.591 176.898 176.300 0.010 0.000 1.029 137 D CA -0.305 53.696 54.000 0.001 0.000 0.990 137 D CB 1.118 41.912 40.800 -0.011 0.000 1.175 137 D HN 0.171 nan 8.370 nan 0.000 0.532 138 E N 0.017 120.230 120.200 0.022 0.000 2.118 138 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 138 E C 1.497 178.103 176.600 0.010 0.000 0.992 138 E CA 1.403 57.818 56.400 0.026 0.000 0.804 138 E CB -0.186 29.528 29.700 0.024 0.000 0.741 138 E HN 0.436 nan 8.360 nan 0.000 0.458 139 L N 0.096 121.320 121.223 0.000 0.000 2.042 139 L HA 0.002 4.342 4.340 -0.000 0.000 0.204 139 L C 1.801 178.658 176.870 -0.022 0.000 1.130 139 L CA 0.576 55.412 54.840 -0.007 0.000 0.779 139 L CB -0.932 41.124 42.059 -0.005 0.000 0.918 139 L HN 0.138 nan 8.230 nan 0.000 0.450 140 Q N 1.680 121.464 119.800 -0.027 0.000 2.448 140 Q HA 0.445 4.785 4.340 -0.000 0.000 0.192 140 Q C -0.722 175.237 176.000 -0.067 0.000 1.001 140 Q CA -0.827 54.950 55.803 -0.043 0.000 1.018 140 Q CB 1.323 30.044 28.738 -0.030 0.000 1.290 140 Q HN 0.405 nan 8.270 nan 0.000 0.517 141 R N -0.021 120.431 120.500 -0.080 0.000 2.531 141 R HA 0.572 4.912 4.340 -0.000 0.000 0.293 141 R C -1.315 174.937 176.300 -0.080 0.000 1.124 141 R CA -0.515 55.518 56.100 -0.112 0.000 0.945 141 R CB 0.756 30.938 30.300 -0.198 0.000 1.195 141 R HN 0.742 nan 8.270 nan 0.000 0.433 142 I N 2.299 122.835 120.570 -0.057 0.000 2.566 142 I HA 0.360 4.530 4.170 -0.000 0.000 0.303 142 I C -0.221 175.886 176.117 -0.016 0.000 0.983 142 I CA -0.906 60.384 61.300 -0.016 0.000 1.235 142 I CB 1.628 39.648 38.000 0.033 0.000 1.386 142 I HN 0.738 nan 8.210 nan 0.000 0.494 143 K N 5.157 125.565 120.400 0.013 0.000 2.127 143 K HA 0.597 4.917 4.320 -0.000 0.000 0.240 143 K C -1.461 175.175 176.600 0.060 0.000 1.024 143 K CA -0.475 55.822 56.287 0.018 0.000 0.918 143 K CB 0.958 33.466 32.500 0.013 0.000 1.108 143 K HN 0.538 nan 8.250 nan 0.000 0.485 144 L N 1.709 122.965 121.223 0.056 0.000 2.408 144 L HA 0.486 4.826 4.340 -0.000 0.000 0.268 144 L C -0.613 176.310 176.870 0.088 0.000 0.986 144 L CA -0.702 54.193 54.840 0.091 0.000 0.820 144 L CB 2.134 44.222 42.059 0.050 0.000 1.303 144 L HN 0.610 nan 8.230 nan 0.000 0.411 145 K N 0.755 121.226 120.400 0.118 0.000 2.261 145 K HA 0.947 5.267 4.320 -0.000 0.000 0.242 145 K C -0.116 176.551 176.600 0.113 0.000 1.083 145 K CA -0.606 55.733 56.287 0.086 0.000 0.880 145 K CB 2.102 34.635 32.500 0.055 0.000 1.353 145 K HN 0.733 nan 8.250 nan 0.000 0.486 146 G N 0.002 108.855 108.800 0.090 0.000 2.416 146 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.203 146 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.203 146 G C -0.830 174.141 174.900 0.118 0.000 1.227 146 G CA -0.302 44.862 45.100 0.106 0.000 1.041 146 G HN 0.684 nan 8.290 nan 0.000 0.546 147 T N -0.916 113.730 114.554 0.153 0.000 3.332 147 T HA 0.643 4.993 4.350 -0.000 0.000 0.385 147 T C -0.159 174.714 174.700 0.288 0.000 1.695 147 T CA 0.092 62.291 62.100 0.164 0.000 1.397 147 T CB 0.393 69.330 68.868 0.115 0.000 1.100 147 T HN 1.239 nan 8.240 nan 0.000 0.669 148 I N 1.580 122.325 120.570 0.292 0.000 2.466 148 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 148 I C -1.069 175.179 176.117 0.219 0.000 1.026 148 I CA -0.784 60.756 61.300 0.400 0.000 1.078 148 I CB 1.616 39.704 38.000 0.148 0.000 1.249 148 I HN 0.276 nan 8.210 nan 0.000 0.429 149 D N 5.313 125.874 120.400 0.269 0.000 2.425 149 D HA 0.099 4.739 4.640 -0.000 0.000 0.247 149 D C 0.585 176.940 176.300 0.091 0.000 1.147 149 D CA 0.203 54.303 54.000 0.165 0.000 0.879 149 D CB 1.725 42.641 40.800 0.193 0.000 1.179 149 D HN 0.332 nan 8.370 nan 0.000 0.456 150 V N 2.671 122.618 119.914 0.056 0.000 2.922 150 V HA -0.106 4.014 4.120 -0.000 0.000 0.242 150 V C 2.289 178.384 176.094 0.000 0.000 1.094 150 V CA 1.035 63.353 62.300 0.031 0.000 1.106 150 V CB -0.412 31.431 31.823 0.035 0.000 0.799 150 V HN 0.646 nan 8.190 nan 0.000 0.474 151 S N 0.366 116.061 115.700 -0.008 0.000 2.420 151 S HA -0.259 4.211 4.470 -0.000 0.000 0.237 151 S C 1.842 176.380 174.600 -0.103 0.000 1.023 151 S CA 1.713 59.882 58.200 -0.051 0.000 0.991 151 S CB -0.230 62.941 63.200 -0.048 0.000 0.792 151 S HN 0.589 nan 8.310 nan 0.000 0.488 152 K N -0.113 120.240 120.400 -0.078 0.000 2.078 152 K HA 0.210 4.530 4.320 -0.000 0.000 0.203 152 K C 0.063 176.515 176.600 -0.247 0.000 1.043 152 K CA 0.198 56.391 56.287 -0.157 0.000 0.960 152 K CB -0.057 32.423 32.500 -0.034 0.000 0.761 152 K HN 0.218 nan 8.250 nan 0.000 0.448 153 L N 0.823 122.008 121.223 -0.065 0.000 2.439 153 L HA 0.204 4.544 4.340 -0.000 0.000 0.261 153 L C -0.372 176.477 176.870 -0.036 0.000 1.153 153 L CA -0.045 54.796 54.840 0.001 0.000 0.808 153 L CB 1.553 43.718 42.059 0.177 0.000 1.126 153 L HN -0.138 nan 8.230 nan 0.000 0.460 154 V N -1.637 118.291 119.914 0.023 0.000 3.087 154 V HA 0.328 4.448 4.120 -0.000 0.000 0.306 154 V C -0.591 175.551 176.094 0.081 0.000 1.187 154 V CA -1.305 61.026 62.300 0.051 0.000 0.999 154 V CB 1.969 33.817 31.823 0.042 0.000 1.049 154 V HN 0.792 nan 8.190 nan 0.000 0.431 155 T N 1.204 115.778 114.554 0.034 0.000 2.466 155 T HA 0.312 4.662 4.350 -0.000 0.000 0.234 155 T C 1.230 175.830 174.700 -0.168 0.000 1.069 155 T CA 0.970 62.989 62.100 -0.136 0.000 1.271 155 T CB -0.459 68.334 68.868 -0.125 0.000 1.048 155 T HN 2.088 nan 8.240 nan 0.000 0.487 156 G N 2.494 111.126 108.800 -0.280 0.000 2.296 156 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.188 156 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.188 156 G C 0.231 175.135 174.900 0.006 0.000 1.000 156 G CA -0.275 44.742 45.100 -0.140 0.000 0.672 156 G HN 0.944 nan 8.290 nan 0.000 0.483 157 T N 0.864 115.473 114.554 0.093 0.000 2.855 157 T HA 0.443 4.793 4.350 -0.000 0.000 0.314 157 T C 0.223 175.012 174.700 0.149 0.000 1.077 157 T CA 0.496 62.708 62.100 0.188 0.000 1.095 157 T CB 2.311 71.396 68.868 0.361 0.000 0.987 157 T HN 0.680 nan 8.240 nan 0.000 0.546 158 V N 4.168 124.189 119.914 0.178 0.000 2.340 158 V HA 0.393 4.513 4.120 -0.000 0.000 0.277 158 V C 0.071 176.277 176.094 0.186 0.000 1.017 158 V CA -0.747 61.650 62.300 0.162 0.000 0.820 158 V CB 0.249 32.166 31.823 0.157 0.000 1.028 158 V HN 0.730 nan 8.190 nan 0.000 0.436 159 L N 1.905 123.190 121.223 0.102 0.000 2.299 159 L HA 1.103 5.443 4.340 -0.000 0.000 0.268 159 L C 0.087 176.947 176.870 -0.017 0.000 1.012 159 L CA -0.855 53.960 54.840 -0.043 0.000 0.816 159 L CB 2.061 43.953 42.059 -0.279 0.000 1.355 159 L HN 0.459 nan 8.230 nan 0.000 0.457 160 A N 1.386 124.188 122.820 -0.029 0.000 2.508 160 A HA 0.585 4.905 4.320 -0.000 0.000 0.336 160 A C -0.539 177.205 177.584 0.267 0.000 1.360 160 A CA -0.446 51.668 52.037 0.127 0.000 0.841 160 A CB 0.658 19.741 19.000 0.140 0.000 1.136 160 A HN 0.522 nan 8.150 nan 0.000 0.489 161 V N 2.805 122.810 119.914 0.153 0.000 2.686 161 V HA 0.674 4.794 4.120 -0.000 0.000 0.295 161 V C -0.890 175.320 176.094 0.193 0.000 1.057 161 V CA -0.260 62.131 62.300 0.151 0.000 1.012 161 V CB 1.326 33.072 31.823 -0.127 0.000 1.006 161 V HN 0.717 nan 8.190 nan 0.000 0.477 162 F N 5.198 125.167 119.950 0.032 0.000 2.562 162 F HA 0.832 5.359 4.527 -0.000 0.000 0.319 162 F C 0.032 175.890 175.800 0.095 0.000 1.154 162 F CA 0.550 58.471 58.000 -0.132 0.000 0.931 162 F CB 1.553 40.036 39.000 -0.861 0.000 1.198 162 F HN 0.809 nan 8.300 nan 0.000 0.444 163 G N 2.472 111.051 108.800 -0.367 0.000 2.364 163 G HA2 0.484 4.444 3.960 -0.000 0.000 0.286 163 G HA3 0.484 4.444 3.960 -0.000 0.000 0.286 163 G C -1.762 172.641 174.900 -0.829 0.000 1.241 163 G CA -0.266 44.583 45.100 -0.417 0.000 0.887 163 G HN 1.094 nan 8.290 nan 0.000 0.484 164 S N -1.386 113.630 115.700 -1.140 0.000 2.627 164 S HA 0.763 5.233 4.470 -0.000 0.000 0.283 164 S C -0.535 173.337 174.600 -1.214 0.000 1.127 164 S CA -0.629 56.936 58.200 -1.058 0.000 0.863 164 S CB 1.603 64.481 63.200 -0.537 0.000 1.121 164 S HN 1.262 nan 8.310 nan 0.000 0.479 165 V N 2.269 121.734 119.914 -0.748 0.000 2.686 165 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 165 V C 0.299 176.227 176.094 -0.276 0.000 1.055 165 V CA -0.571 61.480 62.300 -0.416 0.000 1.050 165 V CB 0.223 31.946 31.823 -0.166 0.000 0.984 165 V HN 0.775 nan 8.190 nan 0.000 0.482 166 R N 2.096 122.486 120.500 -0.183 0.000 2.875 166 R HA 0.358 4.698 4.340 -0.000 0.000 0.251 166 R C 1.016 177.267 176.300 -0.081 0.000 1.123 166 R CA -1.018 55.005 56.100 -0.130 0.000 1.064 166 R CB 0.478 30.711 30.300 -0.112 0.000 1.205 166 R HN 0.826 nan 8.270 nan 0.000 0.503 167 D N -0.250 120.109 120.400 -0.068 0.000 2.265 167 D HA -0.193 4.446 4.640 -0.000 0.000 0.208 167 D C 0.608 176.885 176.300 -0.038 0.000 0.977 167 D CA 0.903 54.873 54.000 -0.049 0.000 0.871 167 D CB 0.131 40.905 40.800 -0.044 0.000 0.925 167 D HN 0.380 nan 8.370 nan 0.000 0.485 168 D N 0.121 120.498 120.400 -0.038 0.000 2.234 168 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 168 D C 1.865 178.153 176.300 -0.020 0.000 0.962 168 D CA 1.655 55.640 54.000 -0.026 0.000 0.855 168 D CB 0.144 40.931 40.800 -0.022 0.000 0.951 168 D HN 0.380 nan 8.370 nan 0.000 0.500 169 G N 0.178 108.963 108.800 -0.024 0.000 2.232 169 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.226 169 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.226 169 G C 0.334 175.238 174.900 0.006 0.000 0.996 169 G CA 0.244 45.336 45.100 -0.013 0.000 0.626 169 G HN 0.415 nan 8.290 nan 0.000 0.509 170 K N -0.155 120.249 120.400 0.008 0.000 2.154 170 K HA 0.577 4.897 4.320 -0.000 0.000 0.264 170 K C -0.784 175.855 176.600 0.065 0.000 1.008 170 K CA -0.685 55.628 56.287 0.044 0.000 0.937 170 K CB 1.293 33.813 32.500 0.033 0.000 1.002 170 K HN 0.125 nan 8.250 nan 0.000 0.469 171 F N 3.151 123.079 119.950 -0.036 0.000 2.391 171 F HA 0.252 4.779 4.527 -0.000 0.000 0.359 171 F C -0.361 175.416 175.800 -0.039 0.000 1.122 171 F CA -0.991 56.981 58.000 -0.047 0.000 1.120 171 F CB 0.547 39.518 39.000 -0.048 0.000 1.142 171 F HN 0.346 nan 8.300 nan 0.000 0.483 172 L N 7.782 128.968 121.223 -0.062 0.000 2.305 172 L HA 0.546 4.886 4.340 -0.000 0.000 0.281 172 L C -1.238 175.715 176.870 0.140 0.000 1.085 172 L CA -0.435 54.422 54.840 0.028 0.000 0.813 172 L CB 0.898 42.904 42.059 -0.087 0.000 1.157 172 L HN 0.407 nan 8.230 nan 0.000 0.436 173 V N 5.250 125.311 119.914 0.245 0.000 2.483 173 V HA 0.328 4.448 4.120 -0.000 0.000 0.295 173 V C 0.374 176.589 176.094 0.202 0.000 1.035 173 V CA -0.378 62.096 62.300 0.289 0.000 0.896 173 V CB 1.477 33.489 31.823 0.314 0.000 0.986 173 V HN 0.911 nan 8.190 nan 0.000 0.447 174 E N 1.499 121.826 120.200 0.212 0.000 2.399 174 E HA 0.191 4.541 4.350 -0.000 0.000 0.205 174 E C -0.461 176.223 176.600 0.140 0.000 0.906 174 E CA 0.248 56.748 56.400 0.166 0.000 0.998 174 E CB 0.883 30.690 29.700 0.179 0.000 1.002 174 E HN 0.822 nan 8.360 nan 0.000 0.501 175 D N -0.702 119.821 120.400 0.204 0.000 2.836 175 D HA 0.187 4.827 4.640 -0.000 0.000 0.215 175 D C -1.772 174.734 176.300 0.344 0.000 1.255 175 D CA -0.604 53.466 54.000 0.116 0.000 0.822 175 D CB 1.016 41.852 40.800 0.059 0.000 1.656 175 D HN -0.046 nan 8.370 nan 0.000 0.511 176 Y N 0.575 121.048 120.300 0.289 0.000 2.609 176 Y HA 0.812 5.362 4.550 -0.000 0.000 0.342 176 Y C -0.584 175.317 175.900 0.002 0.000 1.058 176 Y CA -1.438 56.788 58.100 0.209 0.000 1.055 176 Y CB 0.679 39.138 38.460 -0.001 0.000 1.292 176 Y HN 0.641 nan 8.280 nan 0.000 0.476 177 C N -0.119 119.199 119.300 0.029 0.000 3.291 177 C HA 0.905 5.365 4.460 -0.000 0.000 0.316 177 C C -1.490 173.274 174.990 -0.375 0.000 1.391 177 C CA -1.102 57.853 59.018 -0.105 0.000 1.394 177 C CB 0.819 28.601 27.740 0.069 0.000 1.744 177 C HN 0.839 nan 8.230 nan 0.000 0.461 178 F N -0.548 119.442 119.950 0.066 0.000 2.654 178 F HA 0.751 5.278 4.527 -0.000 0.000 0.334 178 F C 1.394 177.155 175.800 -0.065 0.000 1.078 178 F CA -0.446 57.553 58.000 -0.001 0.000 0.986 178 F CB 1.084 40.043 39.000 -0.068 0.000 1.362 178 F HN 0.861 nan 8.300 nan 0.000 0.498 179 A N -0.507 122.398 122.820 0.143 0.000 2.019 179 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 179 A C 1.003 178.519 177.584 -0.113 0.000 1.164 179 A CA 1.848 53.895 52.037 0.017 0.000 0.644 179 A CB -0.845 18.175 19.000 0.034 0.000 0.805 179 A HN 0.908 nan 8.150 nan 0.000 0.449 180 D N -2.036 118.282 120.400 -0.136 0.000 3.765 180 D HA -0.174 4.465 4.640 -0.000 0.000 0.174 180 D C -0.277 175.819 176.300 -0.340 0.000 1.131 180 D CA 1.605 55.466 54.000 -0.232 0.000 1.081 180 D CB -1.235 39.447 40.800 -0.197 0.000 0.584 180 D HN 0.279 nan 8.370 nan 0.000 0.662 181 L N 0.856 121.881 121.223 -0.330 0.000 2.325 181 L HA 0.688 5.027 4.340 -0.000 0.000 0.279 181 L C 0.996 177.662 176.870 -0.340 0.000 1.054 181 L CA -0.444 54.169 54.840 -0.380 0.000 0.804 181 L CB 1.259 43.122 42.059 -0.326 0.000 1.200 181 L HN 0.507 nan 8.230 nan 0.000 0.436 182 A N 4.301 126.911 122.820 -0.350 0.000 2.249 182 A HA 0.621 4.941 4.320 -0.000 0.000 0.281 182 A C -2.278 175.173 177.584 -0.220 0.000 1.127 182 A CA -1.281 50.569 52.037 -0.312 0.000 0.833 182 A CB -0.390 18.454 19.000 -0.259 0.000 1.140 182 A HN 0.537 nan 8.150 nan 0.000 0.502 183 P HA 0.102 nan 4.420 nan 0.000 0.270 183 P C -1.071 176.159 177.300 -0.117 0.000 1.223 183 P CA 0.199 63.229 63.100 -0.117 0.000 0.785 183 P CB 0.641 32.296 31.700 -0.074 0.000 0.923 184 Q N 0.986 120.726 119.800 -0.101 0.000 2.418 184 Q HA 0.156 4.496 4.340 -0.000 0.000 0.240 184 Q C -1.001 174.965 176.000 -0.058 0.000 0.859 184 Q CA -0.650 55.084 55.803 -0.114 0.000 0.916 184 Q CB 1.403 30.033 28.738 -0.179 0.000 1.448 184 Q HN 0.439 nan 8.270 nan 0.000 0.439 185 K N 2.948 123.336 120.400 -0.020 0.000 2.185 185 K HA 0.546 4.866 4.320 -0.000 0.000 0.271 185 K C -2.590 174.084 176.600 0.123 0.000 1.013 185 K CA -1.659 54.647 56.287 0.032 0.000 0.943 185 K CB 0.666 33.186 32.500 0.033 0.000 0.998 185 K HN 0.219 nan 8.250 nan 0.000 0.468 186 P HA -0.015 nan 4.420 nan 0.000 0.268 186 P C -0.830 176.533 177.300 0.106 0.000 1.204 186 P CA -0.040 63.151 63.100 0.152 0.000 0.768 186 P CB 0.735 32.468 31.700 0.056 0.000 0.842 187 A N 5.603 128.387 122.820 -0.060 0.000 2.477 187 A HA 0.362 4.681 4.320 -0.000 0.000 0.246 187 A C -1.685 175.831 177.584 -0.113 0.000 1.078 187 A CA -0.927 50.952 52.037 -0.263 0.000 0.770 187 A CB -1.032 17.570 19.000 -0.664 0.000 1.011 187 A HN 0.458 nan 8.150 nan 0.000 0.494 188 P HA 0.195 nan 4.420 nan 0.000 0.269 188 P C -2.571 174.700 177.300 -0.048 0.000 1.215 188 P CA -0.824 62.253 63.100 -0.038 0.000 0.780 188 P CB -0.269 31.420 31.700 -0.018 0.000 0.898 189 P HA 0.206 nan 4.420 nan 0.000 0.271 189 P C -0.696 176.586 177.300 -0.030 0.000 1.216 189 P CA 0.178 63.254 63.100 -0.039 0.000 0.776 189 P CB 0.772 32.453 31.700 -0.032 0.000 0.881 190 L N 2.328 123.529 121.223 -0.036 0.000 2.334 190 L HA 0.308 4.648 4.340 -0.000 0.000 0.276 190 L C 1.101 177.957 176.870 -0.024 0.000 1.014 190 L CA -0.647 54.180 54.840 -0.022 0.000 0.815 190 L CB 1.635 43.679 42.059 -0.025 0.000 1.268 190 L HN 0.242 nan 8.230 nan 0.000 0.428 191 D N -0.041 120.356 120.400 -0.005 0.000 2.271 191 D HA 0.010 4.650 4.640 -0.000 0.000 0.206 191 D C 0.696 176.995 176.300 -0.002 0.000 0.967 191 D CA 0.893 54.890 54.000 -0.004 0.000 0.867 191 D CB 0.542 41.348 40.800 0.010 0.000 0.960 191 D HN 0.644 nan 8.370 nan 0.000 0.509 192 T N 0.035 114.598 114.554 0.016 0.000 2.876 192 T HA 0.350 4.700 4.350 -0.000 0.000 0.289 192 T C -0.520 174.187 174.700 0.012 0.000 1.014 192 T CA -1.109 61.003 62.100 0.020 0.000 0.986 192 T CB 2.503 71.425 68.868 0.090 0.000 1.021 192 T HN -0.177 nan 8.240 nan 0.000 0.458 193 D N 2.282 122.657 120.400 -0.041 0.000 2.472 193 D HA 0.215 4.855 4.640 -0.000 0.000 0.237 193 D C -0.154 176.199 176.300 0.088 0.000 1.141 193 D CA -0.315 53.653 54.000 -0.054 0.000 0.875 193 D CB 0.442 41.195 40.800 -0.078 0.000 1.192 193 D HN 0.362 nan 8.370 nan 0.000 0.450 194 R N 1.005 121.513 120.500 0.012 0.000 2.628 194 R HA 0.497 4.836 4.340 -0.000 0.000 0.288 194 R C -0.921 175.411 176.300 0.052 0.000 0.980 194 R CA -0.805 55.399 56.100 0.172 0.000 0.891 194 R CB 0.784 31.148 30.300 0.106 0.000 1.188 194 R HN 0.360 nan 8.270 nan 0.000 0.450 195 F N 0.221 120.236 119.950 0.108 0.000 2.523 195 F HA 0.624 5.151 4.527 -0.000 0.000 0.329 195 F C 0.224 176.046 175.800 0.036 0.000 1.061 195 F CA -1.082 56.969 58.000 0.085 0.000 0.967 195 F CB 1.762 40.806 39.000 0.074 0.000 1.218 195 F HN -0.022 nan 8.300 nan 0.000 0.480 196 V N 3.514 123.554 119.914 0.210 0.000 2.483 196 V HA 0.344 4.464 4.120 -0.000 0.000 0.297 196 V C -1.090 175.062 176.094 0.096 0.000 1.027 196 V CA -0.731 61.622 62.300 0.088 0.000 0.855 196 V CB 1.743 33.580 31.823 0.023 0.000 0.995 196 V HN 0.531 nan 8.190 nan 0.000 0.424 197 L N 7.096 128.331 121.223 0.018 0.000 2.260 197 L HA 0.573 4.913 4.340 -0.000 0.000 0.289 197 L C -0.645 176.200 176.870 -0.041 0.000 1.057 197 L CA 0.252 55.083 54.840 -0.014 0.000 0.811 197 L CB 0.698 42.716 42.059 -0.069 0.000 1.184 197 L HN 0.530 nan 8.230 nan 0.000 0.429 198 L N 6.489 127.697 121.223 -0.026 0.000 2.282 198 L HA 0.692 5.032 4.340 -0.000 0.000 0.288 198 L C -0.610 176.216 176.870 -0.073 0.000 1.033 198 L CA -0.716 54.059 54.840 -0.107 0.000 0.807 198 L CB 1.549 43.521 42.059 -0.145 0.000 1.209 198 L HN 0.403 nan 8.230 nan 0.000 0.423 199 V N 1.581 121.425 119.914 -0.116 0.000 3.040 199 V HA 0.782 4.902 4.120 -0.000 0.000 0.312 199 V C -0.391 175.650 176.094 -0.089 0.000 1.115 199 V CA -0.598 61.661 62.300 -0.070 0.000 0.998 199 V CB 2.229 33.962 31.823 -0.150 0.000 1.042 199 V HN 0.827 nan 8.190 nan 0.000 0.433 200 S N 0.590 116.275 115.700 -0.025 0.000 2.565 200 S HA 0.614 5.084 4.470 -0.000 0.000 0.274 200 S C 0.089 174.698 174.600 0.015 0.000 1.144 200 S CA 0.677 58.855 58.200 -0.035 0.000 0.849 200 S CB 1.429 64.605 63.200 -0.041 0.000 1.103 200 S HN 2.650 nan 8.310 nan 0.000 0.455 201 G N 2.392 111.183 108.800 -0.015 0.000 2.225 201 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.264 201 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.264 201 G C 0.647 175.559 174.900 0.020 0.000 1.060 201 G CA 0.317 45.418 45.100 0.002 0.000 0.833 201 G HN 0.990 nan 8.290 nan 0.000 0.498 202 L N 0.279 121.472 121.223 -0.049 0.000 2.129 202 L HA 0.054 4.394 4.340 -0.000 0.000 0.212 202 L C 2.336 179.185 176.870 -0.035 0.000 1.087 202 L CA 1.191 55.981 54.840 -0.084 0.000 0.757 202 L CB -0.539 41.410 42.059 -0.182 0.000 0.896 202 L HN 1.214 nan 8.230 nan 0.000 0.434 203 G N 1.469 110.239 108.800 -0.050 0.000 2.334 203 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.279 203 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.279 203 G C -0.024 174.839 174.900 -0.061 0.000 0.918 203 G CA -0.051 45.011 45.100 -0.063 0.000 1.314 203 G HN 0.243 nan 8.290 nan 0.000 0.463 204 L N -0.142 121.041 121.223 -0.067 0.000 2.417 204 L HA 0.581 4.920 4.340 -0.000 0.000 0.268 204 L C 1.638 178.477 176.870 -0.052 0.000 1.158 204 L CA 0.729 55.539 54.840 -0.050 0.000 0.819 204 L CB 1.184 43.218 42.059 -0.041 0.000 1.112 204 L HN 0.851 nan 8.230 nan 0.000 0.458 205 G N 1.632 110.413 108.800 -0.032 0.000 2.909 205 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.198 205 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.198 205 G C 0.140 175.030 174.900 -0.018 0.000 1.124 205 G CA -0.266 44.821 45.100 -0.021 0.000 0.796 205 G HN 1.064 nan 8.290 nan 0.000 0.489 206 G N -1.967 106.816 108.800 -0.028 0.000 2.725 206 G HA2 0.690 4.650 3.960 -0.000 0.000 0.288 206 G HA3 0.690 4.650 3.960 -0.000 0.000 0.288 206 G C 0.739 175.627 174.900 -0.020 0.000 1.399 206 G CA 1.012 46.100 45.100 -0.020 0.000 0.859 206 G HN 1.871 nan 8.290 nan 0.000 0.479 207 G N -1.819 106.973 108.800 -0.014 0.000 2.255 207 G HA2 0.484 4.444 3.960 -0.000 0.000 0.196 207 G HA3 0.484 4.444 3.960 -0.000 0.000 0.196 207 G C 1.101 175.996 174.900 -0.008 0.000 0.998 207 G CA 1.023 46.116 45.100 -0.012 0.000 0.656 207 G HN 2.866 nan 8.290 nan 0.000 0.490 208 G N -0.824 107.972 108.800 -0.008 0.000 3.019 208 G HA2 0.383 4.343 3.960 -0.000 0.000 0.686 208 G HA3 0.383 4.343 3.960 -0.000 0.000 0.686 208 G C 1.388 176.283 174.900 -0.008 0.000 1.056 208 G CA 0.736 45.832 45.100 -0.007 0.000 0.774 208 G HN 1.805 nan 8.290 nan 0.000 0.583 209 G N 0.207 109.000 108.800 -0.010 0.000 2.605 209 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.222 209 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.222 209 G C 1.319 176.208 174.900 -0.019 0.000 1.092 209 G CA 1.590 46.681 45.100 -0.015 0.000 0.730 209 G HN 0.849 nan 8.290 nan 0.000 0.588 210 E N 0.488 120.677 120.200 -0.018 0.000 2.106 210 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 210 E C 2.661 179.259 176.600 -0.005 0.000 0.984 210 E CA 0.963 57.349 56.400 -0.023 0.000 0.806 210 E CB -0.321 29.366 29.700 -0.023 0.000 0.750 210 E HN 0.382 nan 8.360 nan 0.000 0.458 211 S N 0.105 115.810 115.700 0.007 0.000 2.402 211 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 211 S C 2.026 176.667 174.600 0.067 0.000 1.030 211 S CA 0.765 58.991 58.200 0.044 0.000 1.003 211 S CB -0.097 63.125 63.200 0.037 0.000 0.813 211 S HN 0.183 nan 8.310 nan 0.000 0.477 212 L N 0.297 121.530 121.223 0.016 0.000 1.982 212 L HA -0.029 4.311 4.340 -0.000 0.000 0.206 212 L C 2.395 179.254 176.870 -0.018 0.000 1.078 212 L CA 1.109 55.943 54.840 -0.010 0.000 0.749 212 L CB -0.856 41.187 42.059 -0.027 0.000 0.894 212 L HN 0.318 nan 8.230 nan 0.000 0.436 213 L N 0.758 121.963 121.223 -0.030 0.000 2.064 213 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 213 L C 2.273 179.134 176.870 -0.016 0.000 1.077 213 L CA 2.272 57.087 54.840 -0.043 0.000 0.766 213 L CB -1.152 40.865 42.059 -0.071 0.000 0.890 213 L HN 0.257 nan 8.230 nan 0.000 0.435 214 G N -2.137 106.685 108.800 0.037 0.000 2.459 214 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 214 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 214 G C 1.446 176.391 174.900 0.075 0.000 1.183 214 G CA 1.270 46.446 45.100 0.126 0.000 0.776 214 G HN 0.451 nan 8.290 nan 0.000 0.552 215 T N 0.345 114.942 114.554 0.072 0.000 2.684 215 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 215 T C 2.262 176.797 174.700 -0.274 0.000 1.036 215 T CA 1.629 63.610 62.100 -0.198 0.000 1.148 215 T CB -0.279 68.476 68.868 -0.189 0.000 0.863 215 T HN 0.451 nan 8.240 nan 0.000 0.436 216 Q N 0.588 120.287 119.800 -0.168 0.000 2.030 216 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 216 Q C 2.369 178.257 176.000 -0.187 0.000 0.986 216 Q CA 1.466 57.174 55.803 -0.158 0.000 0.843 216 Q CB -0.388 28.290 28.738 -0.099 0.000 0.904 216 Q HN 0.503 nan 8.270 nan 0.000 0.420 217 L N 0.596 121.722 121.223 -0.161 0.000 2.043 217 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 217 L C 2.621 179.267 176.870 -0.374 0.000 1.075 217 L CA 0.873 55.638 54.840 -0.125 0.000 0.752 217 L CB -0.776 41.331 42.059 0.079 0.000 0.891 217 L HN 0.355 nan 8.230 nan 0.000 0.432 218 L N -0.072 120.617 121.223 -0.891 0.000 1.944 218 L HA -0.202 4.138 4.340 -0.000 0.000 0.218 218 L C 2.486 179.072 176.870 -0.474 0.000 1.075 218 L CA 1.939 56.097 54.840 -1.137 0.000 0.767 218 L CB -0.801 40.633 42.059 -1.041 0.000 0.890 218 L HN -0.051 nan 8.230 nan 0.000 0.434 219 V N 0.386 120.067 119.914 -0.388 0.000 2.231 219 V HA -0.389 3.731 4.120 -0.000 0.000 0.250 219 V C 2.318 178.308 176.094 -0.174 0.000 1.058 219 V CA 2.246 64.391 62.300 -0.258 0.000 1.022 219 V CB -1.135 30.550 31.823 -0.231 0.000 0.640 219 V HN 0.500 nan 8.190 nan 0.000 0.445 220 D N -0.337 119.976 120.400 -0.145 0.000 2.311 220 D HA -0.111 4.529 4.640 -0.000 0.000 0.212 220 D C 1.916 178.195 176.300 -0.035 0.000 0.972 220 D CA 0.996 54.949 54.000 -0.078 0.000 0.887 220 D CB -0.197 40.570 40.800 -0.054 0.000 0.915 220 D HN 0.399 nan 8.370 nan 0.000 0.497 221 V N 0.108 120.006 119.914 -0.026 0.000 2.446 221 V HA -0.143 3.977 4.120 -0.000 0.000 0.244 221 V C 2.524 178.619 176.094 0.001 0.000 1.039 221 V CA 0.922 63.249 62.300 0.044 0.000 1.045 221 V CB -0.273 31.643 31.823 0.155 0.000 0.681 221 V HN 0.089 nan 8.190 nan 0.000 0.459 222 V N -0.603 119.278 119.914 -0.056 0.000 2.548 222 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 222 V C 2.415 178.471 176.094 -0.064 0.000 1.055 222 V CA 2.130 64.384 62.300 -0.076 0.000 1.065 222 V CB -1.585 30.170 31.823 -0.114 0.000 0.681 222 V HN 0.557 nan 8.190 nan 0.000 0.462 223 T N 0.360 114.871 114.554 -0.072 0.000 2.821 223 T HA 0.153 4.503 4.350 -0.000 0.000 0.267 223 T C 1.632 176.314 174.700 -0.030 0.000 1.046 223 T CA 1.823 63.883 62.100 -0.067 0.000 1.139 223 T CB -0.325 68.494 68.868 -0.080 0.000 0.871 223 T HN 0.980 nan 8.240 nan 0.000 0.454 224 G N 0.044 108.840 108.800 -0.006 0.000 2.175 224 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.182 224 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.182 224 G C 0.844 175.760 174.900 0.026 0.000 1.003 224 G CA 0.220 45.339 45.100 0.031 0.000 0.666 224 G HN 0.321 nan 8.290 nan 0.000 0.506 225 Q N -0.361 119.442 119.800 0.004 0.000 1.965 225 Q HA 0.113 4.453 4.340 -0.000 0.000 0.200 225 Q C 1.893 177.903 176.000 0.015 0.000 0.981 225 Q CA 1.782 57.585 55.803 0.001 0.000 0.834 225 Q CB -0.481 28.247 28.738 -0.017 0.000 0.900 225 Q HN 0.969 nan 8.270 nan 0.000 0.426 226 L N -2.211 119.025 121.223 0.022 0.000 2.448 226 L HA 0.761 5.101 4.340 -0.000 0.000 0.258 226 L C 0.559 177.455 176.870 0.042 0.000 1.104 226 L CA 0.097 54.957 54.840 0.033 0.000 0.800 226 L CB 0.172 42.256 42.059 0.041 0.000 1.241 226 L HN 0.432 nan 8.230 nan 0.000 0.472 227 G N -0.294 108.527 108.800 0.034 0.000 2.746 227 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.685 227 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.685 227 G C -1.068 173.839 174.900 0.013 0.000 1.350 227 G CA -0.082 45.030 45.100 0.020 0.000 0.837 227 G HN 1.090 nan 8.290 nan 0.000 0.564 228 D N -0.534 119.854 120.400 -0.020 0.000 2.437 228 D HA 0.348 4.988 4.640 -0.000 0.000 0.259 228 D C 1.750 178.065 176.300 0.024 0.000 1.118 228 D CA -0.304 53.688 54.000 -0.014 0.000 1.017 228 D CB 1.067 41.816 40.800 -0.084 0.000 1.120 228 D HN 0.530 nan 8.370 nan 0.000 0.541 229 E N 0.306 120.556 120.200 0.083 0.000 2.233 229 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 229 E C 1.631 178.267 176.600 0.060 0.000 1.004 229 E CA 1.200 57.725 56.400 0.209 0.000 0.819 229 E CB -0.025 29.826 29.700 0.251 0.000 0.738 229 E HN 0.608 nan 8.360 nan 0.000 0.478 230 G N 1.273 110.046 108.800 -0.045 0.000 2.434 230 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.214 230 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.214 230 G C 1.370 176.154 174.900 -0.193 0.000 1.202 230 G CA 0.384 45.404 45.100 -0.132 0.000 0.788 230 G HN 0.106 nan 8.290 nan 0.000 0.539 231 E N 0.647 120.751 120.200 -0.160 0.000 2.021 231 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 231 E C 2.686 179.238 176.600 -0.080 0.000 1.015 231 E CA 1.491 57.812 56.400 -0.132 0.000 0.824 231 E CB -0.437 29.244 29.700 -0.032 0.000 0.762 231 E HN 0.573 nan 8.360 nan 0.000 0.454 232 Q N -0.001 119.779 119.800 -0.033 0.000 2.029 232 Q HA -0.213 4.127 4.340 -0.000 0.000 0.209 232 Q C 2.526 178.365 176.000 -0.269 0.000 0.999 232 Q CA 1.815 57.615 55.803 -0.005 0.000 0.857 232 Q CB -0.601 28.256 28.738 0.197 0.000 0.926 232 Q HN 0.363 nan 8.270 nan 0.000 0.415 233 C N -0.062 118.822 119.300 -0.693 0.000 2.410 233 C HA -0.132 4.328 4.460 -0.000 0.000 0.281 233 C C 2.883 177.649 174.990 -0.373 0.000 1.318 233 C CA 1.288 59.599 59.018 -1.178 0.000 1.776 233 C CB -0.837 26.230 27.740 -1.121 0.000 1.942 233 C HN 0.459 nan 8.230 nan 0.000 0.508 234 S N -0.713 114.857 115.700 -0.218 0.000 2.441 234 S HA 0.191 4.661 4.470 -0.000 0.000 0.224 234 S C 2.107 176.718 174.600 0.018 0.000 1.043 234 S CA 0.856 59.003 58.200 -0.088 0.000 0.948 234 S CB -0.232 62.734 63.200 -0.390 0.000 0.810 234 S HN 0.762 nan 8.310 nan 0.000 0.504 235 A N 1.575 124.433 122.820 0.064 0.000 1.933 235 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 235 A C 2.288 179.864 177.584 -0.013 0.000 1.175 235 A CA 1.750 53.820 52.037 0.055 0.000 0.628 235 A CB -1.060 17.977 19.000 0.061 0.000 0.814 235 A HN 0.567 nan 8.150 nan 0.000 0.444 236 A N -0.816 121.971 122.820 -0.056 0.000 1.986 236 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 236 A C 1.803 179.323 177.584 -0.107 0.000 1.171 236 A CA 1.906 53.885 52.037 -0.097 0.000 0.640 236 A CB -0.908 17.972 19.000 -0.200 0.000 0.811 236 A HN 0.700 nan 8.150 nan 0.000 0.451 237 H N -1.378 117.680 119.070 -0.020 0.000 2.563 237 H HA 0.203 4.759 4.556 -0.000 0.000 0.272 237 H C 0.005 175.443 175.328 0.183 0.000 1.005 237 H CA 0.200 56.304 56.048 0.094 0.000 1.171 237 H CB -0.107 29.758 29.762 0.170 0.000 1.351 237 H HN 0.214 nan 8.280 nan 0.000 0.602 238 V N 0.621 120.632 119.914 0.162 0.000 2.470 238 V HA -0.059 4.061 4.120 -0.000 0.000 0.276 238 V C 1.289 177.440 176.094 0.095 0.000 1.040 238 V CA 0.504 62.898 62.300 0.158 0.000 1.008 238 V CB 1.487 33.325 31.823 0.025 0.000 0.990 238 V HN 0.361 nan 8.190 nan 0.000 0.477 239 S N 5.316 121.080 115.700 0.108 0.000 2.421 239 S HA 0.227 4.697 4.470 -0.000 0.000 0.224 239 S C 0.814 175.403 174.600 -0.019 0.000 1.035 239 S CA 0.554 58.779 58.200 0.042 0.000 0.953 239 S CB 0.119 63.352 63.200 0.054 0.000 0.810 239 S HN 0.779 nan 8.310 nan 0.000 0.497 240 R N -0.873 119.605 120.500 -0.036 0.000 2.752 240 R HA 0.603 4.943 4.340 -0.000 0.000 0.271 240 R C -1.984 174.266 176.300 -0.083 0.000 1.026 240 R CA -0.739 55.311 56.100 -0.084 0.000 0.901 240 R CB 2.012 32.245 30.300 -0.111 0.000 1.243 240 R HN 0.040 nan 8.270 nan 0.000 0.463 241 V N 2.701 122.554 119.914 -0.101 0.000 2.482 241 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 241 V C -0.544 175.489 176.094 -0.102 0.000 1.026 241 V CA -0.579 61.658 62.300 -0.106 0.000 0.856 241 V CB 1.805 33.550 31.823 -0.130 0.000 1.001 241 V HN 0.515 nan 8.190 nan 0.000 0.424 242 I N 5.843 126.357 120.570 -0.093 0.000 2.339 242 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 242 I C -0.551 175.484 176.117 -0.136 0.000 0.994 242 I CA -0.501 60.755 61.300 -0.073 0.000 1.191 242 I CB 1.471 39.458 38.000 -0.022 0.000 1.343 242 I HN 0.283 nan 8.210 nan 0.000 0.458 243 L N 6.250 127.396 121.223 -0.129 0.000 2.276 243 L HA 0.515 4.855 4.340 -0.000 0.000 0.286 243 L C 0.330 177.139 176.870 -0.101 0.000 1.024 243 L CA -0.526 54.228 54.840 -0.144 0.000 0.826 243 L CB 1.479 43.438 42.059 -0.168 0.000 1.211 243 L HN 0.652 nan 8.230 nan 0.000 0.422 244 A N 3.425 126.186 122.820 -0.099 0.000 2.774 244 A HA 0.624 4.944 4.320 -0.000 0.000 0.326 244 A C 0.867 178.442 177.584 -0.016 0.000 1.478 244 A CA 0.208 52.230 52.037 -0.025 0.000 1.099 244 A CB -0.086 18.908 19.000 -0.010 0.000 1.148 244 A HN 0.985 nan 8.150 nan 0.000 0.519 245 G N 2.151 110.942 108.800 -0.014 0.000 2.953 245 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.421 245 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.421 245 G C 0.150 175.037 174.900 -0.021 0.000 1.531 245 G CA -0.190 44.905 45.100 -0.007 0.000 0.971 245 G HN 1.553 nan 8.290 nan 0.000 0.558 246 N N -1.369 117.326 118.700 -0.009 0.000 2.681 246 N HA -0.163 4.577 4.740 -0.000 0.000 0.259 246 N C 1.256 176.739 175.510 -0.046 0.000 1.066 246 N CA 1.091 54.126 53.050 -0.026 0.000 0.717 246 N CB -0.760 37.706 38.487 -0.035 0.000 0.885 246 N HN 0.625 nan 8.380 nan 0.000 0.547 247 L N -0.929 120.271 121.223 -0.038 0.000 2.354 247 L HA 0.194 4.534 4.340 -0.000 0.000 0.212 247 L C 0.924 177.759 176.870 -0.060 0.000 1.091 247 L CA 0.908 55.711 54.840 -0.062 0.000 0.828 247 L CB 0.126 42.145 42.059 -0.068 0.000 0.973 247 L HN 0.178 nan 8.230 nan 0.000 0.461 248 L N -1.470 119.719 121.223 -0.055 0.000 2.341 248 L HA 0.544 4.884 4.340 -0.000 0.000 0.267 248 L C -0.328 176.369 176.870 -0.287 0.000 1.009 248 L CA -0.302 54.474 54.840 -0.106 0.000 0.819 248 L CB 2.032 44.085 42.059 -0.009 0.000 1.323 248 L HN -0.217 nan 8.230 nan 0.000 0.425 249 S N -0.691 114.756 115.700 -0.422 0.000 2.564 249 S HA 0.656 5.126 4.470 -0.000 0.000 0.274 249 S C -1.253 172.953 174.600 -0.657 0.000 1.124 249 S CA -0.625 57.226 58.200 -0.581 0.000 0.869 249 S CB 1.116 64.162 63.200 -0.258 0.000 1.105 249 S HN 0.672 nan 8.310 nan 0.000 0.472 265 T N -0.421 114.141 114.554 0.013 0.000 2.731 265 T HA -0.384 3.966 4.350 -0.000 0.000 0.263 265 T C 1.578 176.285 174.700 0.011 0.000 1.033 265 T CA 2.322 64.429 62.100 0.012 0.000 1.160 265 T CB -0.738 68.135 68.868 0.010 0.000 0.849 265 T HN 0.447 nan 8.240 nan 0.000 0.469 266 K N 1.912 122.318 120.400 0.009 0.000 1.977 266 K HA -0.122 4.198 4.320 -0.000 0.000 0.218 266 K C 2.274 178.880 176.600 0.010 0.000 1.051 266 K CA 2.101 58.393 56.287 0.008 0.000 0.953 266 K CB -0.590 31.915 32.500 0.007 0.000 0.727 266 K HN 0.529 nan 8.250 nan 0.000 0.445 267 K N -0.506 119.901 120.400 0.011 0.000 2.116 267 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 267 K C 2.144 178.755 176.600 0.018 0.000 1.052 267 K CA 1.470 57.764 56.287 0.013 0.000 0.952 267 K CB -0.175 32.332 32.500 0.012 0.000 0.729 267 K HN 0.268 nan 8.250 nan 0.000 0.446 268 T N 1.580 116.146 114.554 0.020 0.000 2.665 268 T HA -0.268 4.081 4.350 -0.000 0.000 0.268 268 T C 1.801 176.520 174.700 0.030 0.000 1.035 268 T CA 1.437 63.554 62.100 0.028 0.000 1.151 268 T CB -0.182 68.703 68.868 0.028 0.000 0.862 268 T HN 0.310 nan 8.240 nan 0.000 0.438 269 Q N 0.718 120.532 119.800 0.022 0.000 1.921 269 Q HA -0.196 4.144 4.340 -0.000 0.000 0.208 269 Q C 2.691 178.704 176.000 0.022 0.000 0.994 269 Q CA 1.847 57.662 55.803 0.020 0.000 0.857 269 Q CB -0.491 28.254 28.738 0.011 0.000 0.925 269 Q HN 0.502 nan 8.270 nan 0.000 0.421 270 A N 1.006 123.835 122.820 0.016 0.000 1.909 270 A HA -0.340 3.980 4.320 -0.000 0.000 0.221 270 A C 2.304 179.900 177.584 0.021 0.000 1.223 270 A CA 2.926 54.972 52.037 0.015 0.000 0.658 270 A CB -1.435 17.572 19.000 0.012 0.000 0.831 270 A HN 0.664 nan 8.150 nan 0.000 0.462 271 A N -1.334 121.500 122.820 0.025 0.000 1.849 271 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 271 A C 2.503 180.112 177.584 0.042 0.000 1.202 271 A CA 2.643 54.698 52.037 0.029 0.000 0.629 271 A CB -1.372 17.647 19.000 0.032 0.000 0.834 271 A HN 0.703 nan 8.150 nan 0.000 0.447 272 S N -0.931 114.804 115.700 0.057 0.000 2.387 272 S HA -0.166 4.304 4.470 -0.000 0.000 0.230 272 S C 1.894 176.531 174.600 0.062 0.000 1.035 272 S CA 1.774 60.024 58.200 0.083 0.000 1.014 272 S CB -0.610 62.645 63.200 0.092 0.000 0.836 272 S HN 0.347 nan 8.310 nan 0.000 0.466 273 V N 1.256 121.194 119.914 0.040 0.000 2.307 273 V HA -0.116 4.003 4.120 -0.000 0.000 0.245 273 V C 2.493 178.605 176.094 0.030 0.000 1.045 273 V CA 2.168 64.485 62.300 0.028 0.000 1.024 273 V CB -0.982 30.850 31.823 0.015 0.000 0.651 273 V HN 0.502 nan 8.190 nan 0.000 0.449 274 E N 1.119 121.335 120.200 0.026 0.000 2.049 274 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 274 E C 2.107 178.723 176.600 0.027 0.000 1.007 274 E CA 1.991 58.404 56.400 0.022 0.000 0.809 274 E CB -0.687 29.023 29.700 0.016 0.000 0.749 274 E HN 0.473 nan 8.360 nan 0.000 0.450 275 A N 0.327 123.166 122.820 0.031 0.000 1.863 275 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 275 A C 2.570 180.183 177.584 0.049 0.000 1.233 275 A CA 2.652 54.707 52.037 0.030 0.000 0.655 275 A CB -1.360 17.661 19.000 0.034 0.000 0.839 275 A HN 0.224 nan 8.150 nan 0.000 0.454 276 V N 0.993 120.953 119.914 0.076 0.000 2.250 276 V HA -0.399 3.721 4.120 -0.000 0.000 0.253 276 V C 2.595 178.762 176.094 0.121 0.000 1.065 276 V CA 2.778 65.151 62.300 0.122 0.000 1.039 276 V CB -0.925 30.955 31.823 0.095 0.000 0.647 276 V HN 0.757 nan 8.190 nan 0.000 0.446 277 K N -0.374 120.070 120.400 0.073 0.000 2.015 277 K HA -0.277 4.043 4.320 -0.000 0.000 0.216 277 K C 2.227 178.857 176.600 0.050 0.000 1.052 277 K CA 2.555 58.878 56.287 0.061 0.000 0.937 277 K CB -0.308 32.212 32.500 0.033 0.000 0.719 277 K HN 0.419 nan 8.250 nan 0.000 0.446 278 M N 0.579 120.194 119.600 0.024 0.000 2.082 278 M HA -0.217 4.263 4.480 -0.000 0.000 0.258 278 M C 2.339 178.624 176.300 -0.025 0.000 1.069 278 M CA 1.369 56.665 55.300 -0.007 0.000 1.102 278 M CB -0.508 32.079 32.600 -0.020 0.000 1.336 278 M HN 0.263 nan 8.290 nan 0.000 0.404 279 L N 0.838 122.055 121.223 -0.010 0.000 2.127 279 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 279 L C 1.771 178.584 176.870 -0.095 0.000 1.089 279 L CA 2.099 56.900 54.840 -0.065 0.000 0.757 279 L CB -0.994 41.056 42.059 -0.016 0.000 0.899 279 L HN 0.243 nan 8.230 nan 0.000 0.434 280 D N -0.378 120.047 120.400 0.041 0.000 2.077 280 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 280 D C 1.975 178.265 176.300 -0.016 0.000 0.986 280 D CA 1.695 55.742 54.000 0.078 0.000 0.829 280 D CB -0.046 40.867 40.800 0.189 0.000 0.983 280 D HN 0.578 nan 8.370 nan 0.000 0.453 281 E N 0.033 120.226 120.200 -0.011 0.000 2.097 281 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 281 E C 2.476 179.026 176.600 -0.083 0.000 1.000 281 E CA 0.813 57.193 56.400 -0.034 0.000 0.804 281 E CB -0.109 29.574 29.700 -0.028 0.000 0.740 281 E HN 0.429 nan 8.360 nan 0.000 0.454 282 I N 1.025 121.528 120.570 -0.112 0.000 2.142 282 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 282 I C 2.515 178.521 176.117 -0.186 0.000 1.078 282 I CA 1.032 62.237 61.300 -0.157 0.000 1.343 282 I CB -0.292 37.597 38.000 -0.185 0.000 1.046 282 I HN 0.121 nan 8.210 nan 0.000 0.405 283 L N 0.115 121.210 121.223 -0.214 0.000 2.081 283 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 283 L C 2.585 179.342 176.870 -0.188 0.000 1.080 283 L CA 0.973 55.664 54.840 -0.247 0.000 0.754 283 L CB -0.512 41.328 42.059 -0.363 0.000 0.893 283 L HN 0.320 nan 8.230 nan 0.000 0.433 284 L N 0.000 121.144 121.223 -0.131 0.000 1.955 284 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 284 L C 2.611 179.359 176.870 -0.203 0.000 1.072 284 L CA 1.852 56.628 54.840 -0.107 0.000 0.755 284 L CB -0.854 41.189 42.059 -0.027 0.000 0.888 284 L HN 0.281 nan 8.230 nan 0.000 0.432 285 Q N -0.486 119.214 119.800 -0.166 0.000 2.096 285 Q HA -0.270 4.070 4.340 -0.000 0.000 0.208 285 Q C 2.322 178.190 176.000 -0.221 0.000 0.993 285 Q CA 2.219 57.916 55.803 -0.178 0.000 0.862 285 Q CB -0.622 28.031 28.738 -0.142 0.000 0.915 285 Q HN 0.553 nan 8.270 nan 0.000 0.416 286 L N 0.556 121.648 121.223 -0.218 0.000 1.994 286 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 286 L C 2.580 179.297 176.870 -0.255 0.000 1.071 286 L CA 1.316 56.025 54.840 -0.220 0.000 0.745 286 L CB -0.479 41.450 42.059 -0.216 0.000 0.892 286 L HN 0.158 nan 8.230 nan 0.000 0.431 287 S N 0.009 115.532 115.700 -0.296 0.000 2.400 287 S HA -0.185 4.285 4.470 -0.000 0.000 0.232 287 S C 2.019 176.252 174.600 -0.612 0.000 1.025 287 S CA 1.183 59.169 58.200 -0.356 0.000 0.993 287 S CB -0.392 62.635 63.200 -0.288 0.000 0.808 287 S HN 0.504 nan 8.310 nan 0.000 0.478 288 A N 0.154 122.512 122.820 -0.768 0.000 2.209 288 A HA 0.135 4.455 4.320 -0.000 0.000 0.212 288 A C 2.081 179.449 177.584 -0.361 0.000 1.158 288 A CA 1.378 52.916 52.037 -0.831 0.000 0.742 288 A CB -0.286 18.356 19.000 -0.595 0.000 0.790 288 A HN 0.430 nan 8.150 nan 0.000 0.472 289 S N -2.541 112.998 115.700 -0.270 0.000 2.741 289 S HA 0.407 4.877 4.470 -0.000 0.000 0.245 289 S C 0.178 174.704 174.600 -0.124 0.000 1.083 289 S CA 0.672 58.778 58.200 -0.156 0.000 0.873 289 S CB 0.292 63.414 63.200 -0.131 0.000 0.814 289 S HN 0.514 nan 8.310 nan 0.000 0.476 290 V N 1.740 121.567 119.914 -0.145 0.000 3.178 290 V HA 0.551 4.671 4.120 -0.000 0.000 0.302 290 V C -2.967 173.048 176.094 -0.132 0.000 1.262 290 V CA -2.168 60.063 62.300 -0.116 0.000 1.030 290 V CB 2.072 33.834 31.823 -0.102 0.000 1.074 290 V HN 0.099 nan 8.190 nan 0.000 0.438 291 P HA 0.249 nan 4.420 nan 0.000 0.265 291 P C -1.475 175.731 177.300 -0.156 0.000 1.193 291 P CA 0.317 63.328 63.100 -0.149 0.000 0.765 291 P CB 0.519 32.112 31.700 -0.178 0.000 0.823 292 V N 4.017 123.835 119.914 -0.160 0.000 2.623 292 V HA 0.303 4.423 4.120 -0.000 0.000 0.304 292 V C -0.703 175.295 176.094 -0.160 0.000 1.054 292 V CA -0.561 61.643 62.300 -0.160 0.000 0.882 292 V CB 2.290 34.007 31.823 -0.176 0.000 1.002 292 V HN 0.386 nan 8.190 nan 0.000 0.424 293 D N 3.287 123.599 120.400 -0.148 0.000 2.344 293 D HA 0.553 5.193 4.640 -0.000 0.000 0.239 293 D C -0.433 175.758 176.300 -0.183 0.000 1.064 293 D CA -0.145 53.749 54.000 -0.177 0.000 0.829 293 D CB 2.264 42.968 40.800 -0.160 0.000 1.129 293 D HN 0.254 nan 8.370 nan 0.000 0.506 294 V N 2.696 122.496 119.914 -0.189 0.000 2.472 294 V HA 0.488 4.608 4.120 -0.000 0.000 0.290 294 V C 0.288 176.302 176.094 -0.134 0.000 1.037 294 V CA -0.638 61.566 62.300 -0.161 0.000 0.908 294 V CB 1.460 33.180 31.823 -0.172 0.000 0.985 294 V HN 0.419 nan 8.190 nan 0.000 0.454 295 M N 6.649 126.196 119.600 -0.088 0.000 2.383 295 M HA 0.473 4.953 4.480 -0.000 0.000 0.325 295 M C -2.662 173.634 176.300 -0.007 0.000 1.092 295 M CA -1.780 53.491 55.300 -0.048 0.000 0.961 295 M CB 2.719 35.321 32.600 0.002 0.000 1.672 295 M HN 0.389 nan 8.290 nan 0.000 0.438 296 P HA 0.239 nan 4.420 nan 0.000 0.272 296 P C -0.612 176.705 177.300 0.028 0.000 1.230 296 P CA 0.016 63.138 63.100 0.036 0.000 0.788 296 P CB 1.174 32.898 31.700 0.041 0.000 0.949 297 G N 0.480 109.300 108.800 0.033 0.000 3.252 297 G HA2 0.201 4.161 3.960 -0.000 0.000 0.181 297 G HA3 0.201 4.161 3.960 -0.000 0.000 0.181 297 G C 0.705 175.624 174.900 0.031 0.000 1.187 297 G CA -0.089 45.028 45.100 0.029 0.000 0.886 297 G HN 0.408 nan 8.290 nan 0.000 0.615 298 E N -0.554 119.684 120.200 0.063 0.000 2.012 298 E HA -0.084 4.266 4.350 -0.000 0.000 0.211 298 E C 0.111 176.835 176.600 0.207 0.000 1.029 298 E CA 1.462 57.948 56.400 0.143 0.000 0.867 298 E CB -0.256 29.535 29.700 0.151 0.000 0.790 298 E HN 0.126 nan 8.360 nan 0.000 0.482 299 F N 1.242 121.132 119.950 -0.100 0.000 2.389 299 F HA 0.317 4.844 4.527 -0.000 0.000 0.327 299 F C -0.745 175.111 175.800 0.092 0.000 1.204 299 F CA -0.796 57.152 58.000 -0.086 0.000 1.209 299 F CB 0.512 39.549 39.000 0.063 0.000 1.460 299 F HN -0.129 nan 8.300 nan 0.000 0.537 300 D N 1.516 121.980 120.400 0.106 0.000 2.269 300 D HA 0.320 4.960 4.640 -0.000 0.000 0.244 300 D C -2.385 173.959 176.300 0.073 0.000 0.992 300 D CA -1.924 52.154 54.000 0.129 0.000 0.894 300 D CB 1.678 42.541 40.800 0.105 0.000 1.248 300 D HN 0.004 nan 8.370 nan 0.000 0.468 301 P HA 0.042 nan 4.420 nan 0.000 0.248 301 P C -0.456 176.884 177.300 0.067 0.000 1.550 301 P CA 0.755 63.894 63.100 0.064 0.000 1.252 301 P CB 0.048 31.773 31.700 0.041 0.000 1.869 302 T N 0.506 115.106 114.554 0.077 0.000 2.654 302 T HA 0.178 4.528 4.350 -0.000 0.000 0.303 302 T C -1.401 173.377 174.700 0.130 0.000 1.656 302 T CA -0.965 61.184 62.100 0.081 0.000 0.971 302 T CB 0.313 69.220 68.868 0.066 0.000 1.811 302 T HN 0.179 nan 8.240 nan 0.000 0.483 303 N N 1.729 120.500 118.700 0.119 0.000 2.492 303 N HA 0.076 4.816 4.740 -0.000 0.000 0.260 303 N C 0.273 175.938 175.510 0.259 0.000 1.215 303 N CA -0.043 53.104 53.050 0.162 0.000 0.923 303 N CB 0.448 38.993 38.487 0.097 0.000 1.092 303 N HN 0.556 nan 8.380 nan 0.000 0.448 304 Y N 0.189 120.451 120.300 -0.063 0.000 2.365 304 Y HA -0.014 4.536 4.550 -0.000 0.000 0.293 304 Y C 2.047 177.957 175.900 0.017 0.000 1.119 304 Y CA 0.196 58.259 58.100 -0.062 0.000 1.203 304 Y CB -0.901 37.493 38.460 -0.110 0.000 1.026 304 Y HN 0.572 nan 8.280 nan 0.000 0.549 305 T N 0.230 114.904 114.554 0.200 0.000 2.636 305 T HA -0.082 4.268 4.350 -0.000 0.000 0.348 305 T C 1.480 176.281 174.700 0.168 0.000 1.076 305 T CA -0.161 62.030 62.100 0.151 0.000 1.064 305 T CB 0.270 69.198 68.868 0.100 0.000 0.995 305 T HN 0.105 nan 8.240 nan 0.000 0.547 306 L N 2.632 123.974 121.223 0.198 0.000 1.988 306 L HA 0.241 4.581 4.340 -0.000 0.000 0.207 306 L C -1.284 175.774 176.870 0.314 0.000 1.071 306 L CA 1.478 56.487 54.840 0.282 0.000 0.744 306 L CB -1.841 40.496 42.059 0.463 0.000 0.893 306 L HN 0.555 nan 8.230 nan 0.000 0.433 307 P HA 0.052 nan 4.420 nan 0.000 0.249 307 P C -0.851 176.570 177.300 0.201 0.000 1.737 307 P CA 0.091 63.397 63.100 0.343 0.000 1.128 307 P CB -0.222 31.687 31.700 0.348 0.000 1.942 308 Q N 2.071 121.965 119.800 0.157 0.000 2.263 308 Q HA 0.016 4.356 4.340 -0.000 0.000 0.289 308 Q C 0.441 176.496 176.000 0.091 0.000 1.061 308 Q CA 0.103 55.970 55.803 0.107 0.000 0.927 308 Q CB 0.409 29.193 28.738 0.077 0.000 1.154 308 Q HN 0.360 nan 8.270 nan 0.000 0.378 309 Q N 2.853 122.699 119.800 0.077 0.000 2.259 309 Q HA 0.311 4.651 4.340 -0.000 0.000 0.246 309 Q C -2.148 173.877 176.000 0.041 0.000 0.920 309 Q CA -2.214 53.624 55.803 0.059 0.000 0.895 309 Q CB 0.077 28.843 28.738 0.046 0.000 1.220 309 Q HN 0.403 nan 8.270 nan 0.000 0.439 310 P HA -0.141 nan 4.420 nan 0.000 0.272 310 P C -0.192 177.127 177.300 0.032 0.000 1.210 310 P CA 0.428 63.538 63.100 0.017 0.000 0.789 310 P CB 0.440 32.139 31.700 -0.001 0.000 0.849 311 L N 0.970 122.233 121.223 0.067 0.000 2.456 311 L HA 0.201 4.541 4.340 -0.000 0.000 0.257 311 L C 1.113 178.018 176.870 0.060 0.000 1.162 311 L CA -0.530 54.366 54.840 0.094 0.000 0.808 311 L CB 0.240 42.422 42.059 0.204 0.000 1.136 311 L HN 0.470 nan 8.230 nan 0.000 0.466 312 H N 2.622 121.655 119.070 -0.062 0.000 2.690 312 H HA 0.144 4.700 4.556 -0.000 0.000 0.314 312 H C -1.902 173.336 175.328 -0.150 0.000 1.069 312 H CA -2.125 53.871 56.048 -0.087 0.000 1.436 312 H CB 1.602 31.308 29.762 -0.094 0.000 1.462 312 H HN 0.256 nan 8.280 nan 0.000 0.511 313 P HA -0.199 nan 4.420 nan 0.000 0.219 313 P C 1.602 178.943 177.300 0.069 0.000 1.144 313 P CA 1.370 64.561 63.100 0.152 0.000 0.806 313 P CB -0.163 31.617 31.700 0.133 0.000 0.771 314 C N -3.040 116.326 119.300 0.110 0.000 2.430 314 C HA 0.011 4.471 4.460 -0.000 0.000 0.288 314 C C 2.210 177.042 174.990 -0.263 0.000 1.448 314 C CA 0.291 59.190 59.018 -0.198 0.000 1.784 314 C CB -2.035 25.362 27.740 -0.571 0.000 1.776 314 C HN 0.141 nan 8.230 nan 0.000 0.547 315 M N -0.638 118.709 119.600 -0.422 0.000 2.357 315 M HA 0.260 4.740 4.480 -0.000 0.000 0.266 315 M C -0.065 175.886 176.300 -0.582 0.000 1.095 315 M CA 1.007 55.912 55.300 -0.659 0.000 1.156 315 M CB -0.042 31.837 32.600 -1.203 0.000 1.365 315 M HN 0.271 nan 8.290 nan 0.000 0.447 316 F N -0.100 119.863 119.950 0.022 0.000 2.387 316 F HA 0.357 4.884 4.527 -0.000 0.000 0.332 316 F C -2.034 173.778 175.800 0.019 0.000 1.174 316 F CA -3.024 54.985 58.000 0.014 0.000 1.257 316 F CB -0.835 38.171 39.000 0.010 0.000 1.569 316 F HN -0.137 nan 8.300 nan 0.000 0.554 317 P HA -0.188 nan 4.420 nan 0.000 0.211 317 P C 2.071 179.429 177.300 0.095 0.000 1.179 317 P CA 1.504 64.648 63.100 0.073 0.000 0.910 317 P CB 0.366 32.088 31.700 0.037 0.000 0.785 318 L N -1.039 120.243 121.223 0.099 0.000 2.010 318 L HA -0.306 4.034 4.340 -0.000 0.000 0.219 318 L C 2.507 179.461 176.870 0.139 0.000 1.077 318 L CA 2.186 57.086 54.840 0.099 0.000 0.773 318 L CB -1.421 40.688 42.059 0.084 0.000 0.892 318 L HN -0.010 nan 8.230 nan 0.000 0.436 319 A N 0.158 123.067 122.820 0.148 0.000 1.841 319 A HA -0.224 4.096 4.320 -0.000 0.000 0.214 319 A C 2.369 180.063 177.584 0.182 0.000 1.195 319 A CA 2.371 54.496 52.037 0.147 0.000 0.611 319 A CB -1.270 17.763 19.000 0.055 0.000 0.835 319 A HN 0.554 nan 8.150 nan 0.000 0.443 320 T N -1.356 113.296 114.554 0.164 0.000 2.882 320 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 320 T C 1.649 176.396 174.700 0.080 0.000 1.104 320 T CA 1.700 63.876 62.100 0.127 0.000 1.118 320 T CB -0.698 68.243 68.868 0.121 0.000 0.831 320 T HN 0.717 nan 8.240 nan 0.000 0.529 321 A N -0.052 122.806 122.820 0.063 0.000 2.125 321 A HA 0.165 4.485 4.320 -0.000 0.000 0.219 321 A C 0.595 178.069 177.584 -0.183 0.000 1.156 321 A CA 0.393 52.389 52.037 -0.068 0.000 0.671 321 A CB -0.645 18.284 19.000 -0.119 0.000 0.794 321 A HN 0.661 nan 8.150 nan 0.000 0.459 322 Y N -0.093 120.202 120.300 -0.008 0.000 2.323 322 Y HA 0.270 4.820 4.550 -0.000 0.000 0.331 322 Y C 1.694 177.580 175.900 -0.024 0.000 1.092 322 Y CA 0.046 58.134 58.100 -0.021 0.000 1.150 322 Y CB 1.443 39.883 38.460 -0.033 0.000 1.200 322 Y HN 0.220 nan 8.280 nan 0.000 0.472 323 S N -1.354 114.411 115.700 0.109 0.000 2.555 323 S HA -0.142 4.328 4.470 -0.000 0.000 0.230 323 S C 1.518 176.144 174.600 0.043 0.000 0.978 323 S CA 1.077 59.309 58.200 0.053 0.000 0.934 323 S CB -0.680 62.538 63.200 0.029 0.000 0.766 323 S HN 0.857 nan 8.310 nan 0.000 0.533 324 T N -0.589 114.010 114.554 0.074 0.000 3.054 324 T HA 0.259 4.609 4.350 -0.000 0.000 0.259 324 T C 0.567 175.239 174.700 -0.047 0.000 1.092 324 T CA -0.299 61.795 62.100 -0.010 0.000 1.121 324 T CB -0.529 68.322 68.868 -0.029 0.000 0.912 324 T HN 0.313 nan 8.240 nan 0.000 0.489 325 L N 1.949 123.171 121.223 -0.002 0.000 2.452 325 L HA 0.456 4.796 4.340 -0.000 0.000 0.267 325 L C -0.242 176.605 176.870 -0.038 0.000 1.188 325 L CA 0.152 54.970 54.840 -0.036 0.000 0.821 325 L CB 0.631 42.693 42.059 0.006 0.000 1.102 325 L HN 0.462 nan 8.230 nan 0.000 0.470 326 Q N 4.321 124.082 119.800 -0.066 0.000 2.380 326 Q HA 0.354 4.694 4.340 -0.000 0.000 0.245 326 Q C -2.142 173.812 176.000 -0.076 0.000 0.893 326 Q CA -0.512 55.256 55.803 -0.059 0.000 0.922 326 Q CB 1.064 29.751 28.738 -0.084 0.000 1.432 326 Q HN 0.738 nan 8.270 nan 0.000 0.434 327 L N 5.047 126.252 121.223 -0.030 0.000 2.268 327 L HA 0.459 4.799 4.340 -0.000 0.000 0.289 327 L C 0.517 177.341 176.870 -0.077 0.000 1.064 327 L CA -0.800 54.023 54.840 -0.028 0.000 0.824 327 L CB 0.428 42.525 42.059 0.062 0.000 1.202 327 L HN 0.464 nan 8.230 nan 0.000 0.433 328 V N -0.025 119.780 119.914 -0.182 0.000 3.234 328 V HA 0.601 4.721 4.120 -0.000 0.000 0.317 328 V C 0.820 176.826 176.094 -0.145 0.000 1.081 328 V CA -0.573 61.585 62.300 -0.237 0.000 1.037 328 V CB 1.396 32.836 31.823 -0.638 0.000 1.148 328 V HN 0.785 nan 8.190 nan 0.000 0.453 329 T N -0.106 114.399 114.554 -0.082 0.000 2.640 329 T HA 0.073 4.423 4.350 -0.000 0.000 0.316 329 T C 0.868 175.547 174.700 -0.035 0.000 1.036 329 T CA 0.751 62.849 62.100 -0.003 0.000 1.009 329 T CB 0.192 69.102 68.868 0.070 0.000 1.017 329 T HN 0.946 nan 8.240 nan 0.000 0.530 330 N N 1.070 119.765 118.700 -0.007 0.000 2.191 330 N HA 0.087 4.827 4.740 -0.000 0.000 0.193 330 N C -2.073 173.341 175.510 -0.160 0.000 1.053 330 N CA -0.311 52.719 53.050 -0.034 0.000 0.943 330 N CB -1.442 37.053 38.487 0.013 0.000 1.119 330 N HN 0.382 nan 8.380 nan 0.000 0.487 331 P HA -0.069 nan 4.420 nan 0.000 0.255 331 P C -1.095 175.639 177.300 -0.944 0.000 1.173 331 P CA 0.660 63.356 63.100 -0.672 0.000 0.780 331 P CB -0.579 30.624 31.700 -0.829 0.000 0.758 332 Y N 4.359 124.275 120.300 -0.640 0.000 2.341 332 Y HA 0.415 4.965 4.550 -0.000 0.000 0.337 332 Y C -0.312 175.406 175.900 -0.304 0.000 1.014 332 Y CA -0.795 57.065 58.100 -0.400 0.000 1.111 332 Y CB 1.264 39.661 38.460 -0.104 0.000 1.194 332 Y HN 0.347 nan 8.280 nan 0.000 0.462 333 Q N 4.164 123.782 119.800 -0.302 0.000 2.375 333 Q HA 0.888 5.228 4.340 -0.000 0.000 0.271 333 Q C -1.563 174.242 176.000 -0.326 0.000 1.074 333 Q CA -1.238 54.386 55.803 -0.299 0.000 0.808 333 Q CB 2.439 31.180 28.738 0.005 0.000 1.327 333 Q HN 0.876 nan 8.270 nan 0.000 0.441 334 A N 1.018 123.642 122.820 -0.327 0.000 2.583 334 A HA 0.578 4.898 4.320 -0.000 0.000 0.292 334 A C -1.283 176.187 177.584 -0.189 0.000 1.045 334 A CA -0.640 51.210 52.037 -0.312 0.000 0.672 334 A CB 1.741 20.517 19.000 -0.374 0.000 1.283 334 A HN 0.473 nan 8.150 nan 0.000 0.419 335 T N 2.082 116.495 114.554 -0.236 0.000 2.874 335 T HA 0.520 4.870 4.350 -0.000 0.000 0.321 335 T C -0.248 174.416 174.700 -0.059 0.000 1.075 335 T CA 0.129 62.188 62.100 -0.069 0.000 0.966 335 T CB -0.293 68.553 68.868 -0.037 0.000 1.001 335 T HN 0.421 nan 8.240 nan 0.000 0.476 336 I N 2.574 123.155 120.570 0.019 0.000 2.365 336 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 336 I C 0.261 176.416 176.117 0.065 0.000 1.004 336 I CA -0.596 60.733 61.300 0.048 0.000 1.311 336 I CB 0.866 38.797 38.000 -0.114 0.000 1.401 336 I HN 0.528 nan 8.210 nan 0.000 0.491 337 D N 5.601 126.044 120.400 0.072 0.000 2.713 337 D HA -0.222 4.418 4.640 -0.000 0.000 0.231 337 D C 1.143 177.466 176.300 0.039 0.000 1.173 337 D CA 1.674 55.708 54.000 0.056 0.000 0.628 337 D CB -0.845 39.987 40.800 0.054 0.000 1.033 337 D HN 1.123 nan 8.370 nan 0.000 0.419 338 G N -2.465 106.356 108.800 0.036 0.000 2.157 338 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 338 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 338 G C 0.263 175.156 174.900 -0.012 0.000 0.979 338 G CA 0.175 45.282 45.100 0.013 0.000 0.650 338 G HN 0.577 nan 8.290 nan 0.000 0.529 339 V N 1.082 121.027 119.914 0.052 0.000 2.409 339 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 339 V C 0.806 177.091 176.094 0.318 0.000 1.020 339 V CA -0.918 61.426 62.300 0.074 0.000 0.848 339 V CB 1.595 33.519 31.823 0.169 0.000 0.990 339 V HN 0.331 nan 8.190 nan 0.000 0.430 340 R N 3.566 124.357 120.500 0.486 0.000 2.296 340 R HA 0.379 4.719 4.340 -0.000 0.000 0.323 340 R C -1.127 175.360 176.300 0.311 0.000 1.067 340 R CA -0.002 56.321 56.100 0.371 0.000 0.946 340 R CB 0.338 30.789 30.300 0.252 0.000 0.991 340 R HN 0.478 nan 8.270 nan 0.000 0.448 341 F N 3.189 123.139 119.950 0.001 0.000 2.470 341 F HA 0.493 5.020 4.527 -0.000 0.000 0.329 341 F C -0.161 175.531 175.800 -0.181 0.000 1.072 341 F CA -0.899 57.081 58.000 -0.034 0.000 0.989 341 F CB 1.447 40.444 39.000 -0.005 0.000 1.193 341 F HN 0.231 nan 8.300 nan 0.000 0.481 342 L N 1.800 122.957 121.223 -0.109 0.000 2.565 342 L HA 0.844 5.184 4.340 -0.000 0.000 0.261 342 L C -0.951 175.418 176.870 -0.836 0.000 0.932 342 L CA -0.091 54.556 54.840 -0.322 0.000 0.878 342 L CB 1.827 43.854 42.059 -0.054 0.000 1.333 342 L HN 0.658 nan 8.230 nan 0.000 0.409 343 G N 1.127 109.201 108.800 -1.211 0.000 2.601 343 G HA2 0.612 4.572 3.960 -0.000 0.000 0.291 343 G HA3 0.612 4.572 3.960 -0.000 0.000 0.291 343 G C -1.343 173.058 174.900 -0.832 0.000 1.456 343 G CA 0.110 44.091 45.100 -1.865 0.000 0.804 343 G HN 0.891 nan 8.290 nan 0.000 0.499 344 T N -2.584 111.718 114.554 -0.420 0.000 2.907 344 T HA 0.625 4.975 4.350 -0.000 0.000 0.290 344 T C 1.072 175.830 174.700 0.096 0.000 1.066 344 T CA 0.423 62.444 62.100 -0.130 0.000 1.012 344 T CB 1.572 70.341 68.868 -0.165 0.000 1.184 344 T HN 1.306 nan 8.240 nan 0.000 0.522 345 S N -0.401 115.340 115.700 0.068 0.000 2.803 345 S HA 0.499 4.969 4.470 -0.000 0.000 0.228 345 S C 1.600 176.220 174.600 0.033 0.000 0.953 345 S CA 0.116 58.361 58.200 0.074 0.000 0.983 345 S CB -0.854 62.373 63.200 0.046 0.000 0.784 345 S HN 1.865 nan 8.310 nan 0.000 0.498 346 G N 1.461 110.273 108.800 0.020 0.000 2.784 346 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.204 346 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.204 346 G C 0.785 175.695 174.900 0.016 0.000 1.300 346 G CA 0.111 45.213 45.100 0.003 0.000 0.863 346 G HN 0.414 nan 8.290 nan 0.000 0.541 347 Q N 1.492 121.307 119.800 0.025 0.000 2.129 347 Q HA -0.326 4.014 4.340 -0.000 0.000 0.218 347 Q C 2.418 178.458 176.000 0.067 0.000 1.040 347 Q CA 3.363 59.195 55.803 0.048 0.000 0.913 347 Q CB -0.629 28.149 28.738 0.066 0.000 1.030 347 Q HN 0.853 nan 8.270 nan 0.000 0.419 348 N N 0.218 118.961 118.700 0.072 0.000 2.037 348 N HA -0.184 4.556 4.740 -0.000 0.000 0.196 348 N C 1.658 177.247 175.510 0.132 0.000 1.034 348 N CA 2.203 55.321 53.050 0.112 0.000 0.861 348 N CB -0.998 37.546 38.487 0.095 0.000 1.039 348 N HN 0.231 nan 8.380 nan 0.000 0.427 349 V N 0.982 120.970 119.914 0.124 0.000 2.358 349 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 349 V C 2.520 178.714 176.094 0.166 0.000 1.047 349 V CA 1.847 64.247 62.300 0.167 0.000 1.035 349 V CB -0.826 31.105 31.823 0.179 0.000 0.658 349 V HN 0.378 nan 8.190 nan 0.000 0.452 350 S N -0.042 115.722 115.700 0.107 0.000 2.392 350 S HA -0.253 4.217 4.470 -0.000 0.000 0.232 350 S C 1.660 176.303 174.600 0.073 0.000 1.041 350 S CA 1.808 60.047 58.200 0.064 0.000 1.026 350 S CB -0.363 62.843 63.200 0.011 0.000 0.845 350 S HN 0.659 nan 8.310 nan 0.000 0.465 351 D N 1.166 121.591 120.400 0.042 0.000 2.106 351 D HA 0.082 4.722 4.640 -0.000 0.000 0.203 351 D C 2.001 178.248 176.300 -0.089 0.000 0.977 351 D CA 0.684 54.642 54.000 -0.069 0.000 0.844 351 D CB -0.406 40.353 40.800 -0.069 0.000 1.002 351 D HN 0.311 nan 8.370 nan 0.000 0.461 352 I N 0.972 121.545 120.570 0.004 0.000 2.290 352 I HA -0.310 3.860 4.170 -0.000 0.000 0.253 352 I C 2.367 178.451 176.117 -0.054 0.000 1.112 352 I CA 0.973 62.254 61.300 -0.033 0.000 1.377 352 I CB -0.296 37.717 38.000 0.022 0.000 1.060 352 I HN -0.067 nan 8.210 nan 0.000 0.428 353 F N 2.003 121.879 119.950 -0.123 0.000 2.075 353 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 353 F C 2.658 178.376 175.800 -0.136 0.000 1.113 353 F CA 1.572 59.488 58.000 -0.139 0.000 1.218 353 F CB -0.371 38.567 39.000 -0.103 0.000 0.984 353 F HN -0.173 nan 8.300 nan 0.000 0.472 354 R N -1.170 119.438 120.500 0.180 0.000 2.139 354 R HA -0.212 4.128 4.340 -0.000 0.000 0.243 354 R C 1.215 177.638 176.300 0.206 0.000 1.145 354 R CA 1.728 57.852 56.100 0.040 0.000 0.976 354 R CB -0.487 29.732 30.300 -0.135 0.000 0.866 354 R HN 0.353 nan 8.270 nan 0.000 0.449 355 Y N -1.227 119.027 120.300 -0.076 0.000 2.531 355 Y HA 0.361 4.911 4.550 -0.000 0.000 0.249 355 Y C 0.578 176.383 175.900 -0.159 0.000 1.168 355 Y CA -0.821 57.236 58.100 -0.071 0.000 1.226 355 Y CB 0.012 38.479 38.460 0.012 0.000 1.177 355 Y HN -0.102 nan 8.280 nan 0.000 0.527 356 S N -1.198 114.429 115.700 -0.122 0.000 2.766 356 S HA 0.451 4.921 4.470 -0.000 0.000 0.307 356 S C 1.146 175.548 174.600 -0.329 0.000 1.121 356 S CA -0.070 57.980 58.200 -0.250 0.000 0.980 356 S CB 1.863 64.842 63.200 -0.368 0.000 1.159 356 S HN 0.028 nan 8.310 nan 0.000 0.546 357 S N 0.511 116.033 115.700 -0.297 0.000 2.497 357 S HA 0.336 4.806 4.470 -0.000 0.000 0.218 357 S C 0.600 175.007 174.600 -0.322 0.000 1.023 357 S CA -0.192 57.839 58.200 -0.282 0.000 0.913 357 S CB -0.464 62.634 63.200 -0.171 0.000 0.800 357 S HN 0.714 nan 8.310 nan 0.000 0.505 358 M N 2.279 121.687 119.600 -0.321 0.000 2.240 358 M HA 0.008 4.488 4.480 -0.000 0.000 0.346 358 M C 1.045 177.150 176.300 -0.325 0.000 1.236 358 M CA 0.389 55.527 55.300 -0.270 0.000 0.986 358 M CB 0.443 32.884 32.600 -0.266 0.000 1.786 358 M HN 0.236 nan 8.290 nan 0.000 0.457 359 E N 1.466 121.549 120.200 -0.195 0.000 2.152 359 E HA 0.010 4.360 4.350 -0.000 0.000 0.195 359 E C -0.159 176.388 176.600 -0.088 0.000 0.934 359 E CA 0.559 56.886 56.400 -0.122 0.000 0.869 359 E CB -0.060 29.606 29.700 -0.056 0.000 0.842 359 E HN 0.688 nan 8.360 nan 0.000 0.472 360 D N 1.150 121.511 120.400 -0.065 0.000 2.382 360 D HA -0.039 4.601 4.640 -0.000 0.000 0.259 360 D C 1.157 177.439 176.300 -0.030 0.000 1.224 360 D CA 0.250 54.234 54.000 -0.027 0.000 0.894 360 D CB 0.424 41.231 40.800 0.011 0.000 1.127 360 D HN 0.067 nan 8.370 nan 0.000 0.487 361 H N 3.134 122.252 119.070 0.081 0.000 2.352 361 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 361 H C 1.857 177.215 175.328 0.050 0.000 1.097 361 H CA 0.852 56.943 56.048 0.073 0.000 1.311 361 H CB -0.019 29.759 29.762 0.027 0.000 1.377 361 H HN 0.421 nan 8.280 nan 0.000 0.504 362 L N 1.672 122.980 121.223 0.141 0.000 2.129 362 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 362 L C 2.392 179.308 176.870 0.076 0.000 1.087 362 L CA 1.797 56.676 54.840 0.066 0.000 0.757 362 L CB -0.570 41.491 42.059 0.003 0.000 0.896 362 L HN 0.282 nan 8.230 nan 0.000 0.434 363 E N -0.284 119.959 120.200 0.071 0.000 2.016 363 E HA -0.199 4.151 4.350 -0.000 0.000 0.190 363 E C 2.262 178.941 176.600 0.132 0.000 0.985 363 E CA 1.523 57.968 56.400 0.075 0.000 0.802 363 E CB -0.308 29.414 29.700 0.037 0.000 0.762 363 E HN 0.577 nan 8.360 nan 0.000 0.448 364 I N 1.095 121.731 120.570 0.110 0.000 2.236 364 I HA -0.297 3.873 4.170 -0.000 0.000 0.249 364 I C 2.642 178.925 176.117 0.277 0.000 1.102 364 I CA 0.716 62.112 61.300 0.160 0.000 1.365 364 I CB -0.394 37.673 38.000 0.111 0.000 1.051 364 I HN 0.293 nan 8.210 nan 0.000 0.420 365 L N 0.988 122.347 121.223 0.227 0.000 1.994 365 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 365 L C 2.566 179.592 176.870 0.260 0.000 1.071 365 L CA 1.994 56.997 54.840 0.272 0.000 0.745 365 L CB -0.671 41.507 42.059 0.198 0.000 0.892 365 L HN 0.218 nan 8.230 nan 0.000 0.431 366 E N -1.558 118.737 120.200 0.158 0.000 2.118 366 E HA -0.308 4.042 4.350 -0.000 0.000 0.195 366 E C 1.992 178.596 176.600 0.007 0.000 0.992 366 E CA 1.423 57.851 56.400 0.048 0.000 0.804 366 E CB -0.409 29.309 29.700 0.029 0.000 0.741 366 E HN 0.601 nan 8.360 nan 0.000 0.458 367 W N 1.684 122.946 121.300 -0.064 0.000 2.311 367 W HA -0.309 4.351 4.660 -0.000 0.000 0.326 367 W C 2.694 179.128 176.519 -0.141 0.000 1.239 367 W CA 3.428 60.703 57.345 -0.115 0.000 1.258 367 W CB -1.074 28.341 29.460 -0.076 0.000 1.165 367 W HN 0.200 nan 8.180 nan 0.000 0.466 368 T N -0.844 113.740 114.554 0.051 0.000 2.737 368 T HA -0.320 4.030 4.350 -0.000 0.000 0.269 368 T C 1.858 176.344 174.700 -0.357 0.000 1.040 368 T CA 1.799 63.851 62.100 -0.080 0.000 1.142 368 T CB -0.973 68.057 68.868 0.270 0.000 0.861 368 T HN 0.153 nan 8.240 nan 0.000 0.456 369 L N 0.530 121.468 121.223 -0.476 0.000 2.201 369 L HA 0.123 4.463 4.340 -0.000 0.000 0.212 369 L C 2.745 179.178 176.870 -0.728 0.000 1.105 369 L CA 1.388 55.706 54.840 -0.870 0.000 0.775 369 L CB -0.373 41.235 42.059 -0.752 0.000 0.913 369 L HN 0.139 nan 8.230 nan 0.000 0.440 370 R N -1.403 118.753 120.500 -0.574 0.000 2.200 370 R HA 0.148 4.488 4.340 -0.000 0.000 0.208 370 R C 1.470 177.427 176.300 -0.572 0.000 1.033 370 R CA 0.673 56.460 56.100 -0.523 0.000 1.000 370 R CB -0.322 29.689 30.300 -0.481 0.000 0.906 370 R HN 0.244 nan 8.270 nan 0.000 0.462 371 V N 1.188 120.671 119.914 -0.718 0.000 3.421 371 V HA 0.151 4.271 4.120 -0.000 0.000 0.316 371 V C 0.829 176.784 176.094 -0.231 0.000 1.347 371 V CA -0.201 61.742 62.300 -0.596 0.000 1.183 371 V CB -0.719 30.467 31.823 -1.062 0.000 1.092 371 V HN 0.287 nan 8.190 nan 0.000 0.433 372 R N 1.434 121.762 120.500 -0.286 0.000 3.484 372 R HA -0.229 4.111 4.340 -0.000 0.000 0.260 372 R C -0.002 176.512 176.300 0.356 0.000 1.053 372 R CA 0.762 56.802 56.100 -0.101 0.000 0.703 372 R CB -1.480 28.787 30.300 -0.055 0.000 1.089 372 R HN 0.702 nan 8.270 nan 0.000 0.459 373 H N -0.471 118.778 119.070 0.300 0.000 3.287 373 H HA 0.132 4.688 4.556 -0.000 0.000 0.329 373 H C 1.266 176.819 175.328 0.374 0.000 1.130 373 H CA -0.377 55.890 56.048 0.365 0.000 1.593 373 H CB 0.541 30.430 29.762 0.211 0.000 1.916 373 H HN 0.045 nan 8.280 nan 0.000 0.503 374 I N 2.371 123.033 120.570 0.153 0.000 2.227 374 I HA -0.276 3.894 4.170 -0.000 0.000 0.250 374 I C 0.807 177.055 176.117 0.219 0.000 1.087 374 I CA 1.745 63.097 61.300 0.086 0.000 1.352 374 I CB -0.083 37.660 38.000 -0.429 0.000 1.043 374 I HN 0.317 nan 8.210 nan 0.000 0.425 375 S N -0.503 115.458 115.700 0.434 0.000 2.689 375 S HA 0.230 4.700 4.470 -0.000 0.000 0.151 375 S C -1.774 173.245 174.600 0.699 0.000 1.155 375 S CA -0.964 57.539 58.200 0.506 0.000 1.144 375 S CB 0.591 63.995 63.200 0.340 0.000 1.526 375 S HN -0.062 nan 8.310 nan 0.000 0.419 376 P HA -0.096 nan 4.420 nan 0.000 0.219 376 P C 1.343 178.754 177.300 0.184 0.000 1.146 376 P CA 1.099 64.206 63.100 0.010 0.000 0.808 376 P CB -0.207 31.525 31.700 0.053 0.000 0.779 377 T N -1.685 113.018 114.554 0.248 0.000 3.228 377 T HA 0.186 4.536 4.350 -0.000 0.000 0.261 377 T C 0.683 175.514 174.700 0.218 0.000 1.171 377 T CA 0.036 62.253 62.100 0.194 0.000 1.056 377 T CB -0.824 68.115 68.868 0.120 0.000 0.938 377 T HN 0.083 nan 8.240 nan 0.000 0.539 378 A N 1.714 124.696 122.820 0.270 0.000 2.325 378 A HA 0.760 5.080 4.320 -0.000 0.000 0.333 378 A C -2.608 175.051 177.584 0.125 0.000 1.155 378 A CA -1.828 50.346 52.037 0.229 0.000 0.814 378 A CB 0.857 20.043 19.000 0.310 0.000 1.206 378 A HN 0.317 nan 8.150 nan 0.000 0.482 379 P HA 0.285 nan 4.420 nan 0.000 0.274 379 P C -0.985 176.165 177.300 -0.250 0.000 1.237 379 P CA -0.169 62.894 63.100 -0.061 0.000 0.793 379 P CB 0.510 32.238 31.700 0.047 0.000 0.977 380 D N 0.249 120.417 120.400 -0.386 0.000 2.304 380 D HA 0.472 5.112 4.640 -0.000 0.000 0.250 380 D C 0.207 176.401 176.300 -0.177 0.000 1.107 380 D CA 0.497 54.298 54.000 -0.332 0.000 0.885 380 D CB 0.379 40.951 40.800 -0.380 0.000 1.192 380 D HN 0.401 nan 8.370 nan 0.000 0.436 390 T N 0.334 114.842 114.554 -0.077 0.000 2.824 390 T HA 0.230 4.580 4.350 -0.000 0.000 0.282 390 T C -0.586 174.054 174.700 -0.100 0.000 0.993 390 T CA -0.583 61.476 62.100 -0.069 0.000 0.967 390 T CB 2.142 70.971 68.868 -0.065 0.000 0.960 390 T HN -0.005 nan 8.240 nan 0.000 0.441 391 D N 3.481 123.838 120.400 -0.072 0.000 2.339 391 D HA 0.176 4.816 4.640 -0.000 0.000 0.256 391 D C -1.435 174.792 176.300 -0.123 0.000 1.214 391 D CA -1.947 51.989 54.000 -0.106 0.000 0.877 391 D CB 1.707 42.509 40.800 0.004 0.000 1.111 391 D HN 0.150 nan 8.370 nan 0.000 0.478 392 P HA -0.039 nan 4.420 nan 0.000 0.219 392 P C 1.093 178.373 177.300 -0.032 0.000 1.150 392 P CA 0.728 63.698 63.100 -0.217 0.000 0.814 392 P CB 0.005 31.509 31.700 -0.327 0.000 0.787 393 F N -0.848 118.879 119.950 -0.372 0.000 2.795 393 F HA 0.111 4.638 4.527 -0.000 0.000 0.303 393 F C 0.846 176.264 175.800 -0.636 0.000 1.186 393 F CA -0.322 57.361 58.000 -0.529 0.000 1.415 393 F CB -0.314 38.317 39.000 -0.615 0.000 1.106 393 F HN -0.158 nan 8.300 nan 0.000 0.558 394 I N 0.804 121.277 120.570 -0.162 0.000 2.354 394 I HA 0.151 4.321 4.170 -0.000 0.000 0.286 394 I C -0.465 175.648 176.117 -0.007 0.000 1.007 394 I CA -0.970 60.342 61.300 0.019 0.000 1.167 394 I CB 0.631 38.730 38.000 0.166 0.000 1.320 394 I HN -0.174 nan 8.210 nan 0.000 0.458 395 F N 8.085 127.980 119.950 -0.092 0.000 2.569 395 F HA 0.065 4.592 4.527 -0.000 0.000 0.395 395 F C -1.478 174.253 175.800 -0.114 0.000 1.028 395 F CA -1.213 56.714 58.000 -0.121 0.000 1.158 395 F CB -0.282 38.598 39.000 -0.200 0.000 1.023 395 F HN 0.374 nan 8.300 nan 0.000 0.547 396 P HA -0.018 nan 4.420 nan 0.000 0.217 396 P C -0.110 177.189 177.300 -0.001 0.000 1.154 396 P CA 1.080 64.197 63.100 0.030 0.000 0.841 396 P CB 0.491 32.195 31.700 0.007 0.000 0.790 397 E N -2.428 117.771 120.200 -0.003 0.000 2.423 397 E HA 0.359 4.709 4.350 -0.000 0.000 0.269 397 E C -1.273 175.300 176.600 -0.045 0.000 0.948 397 E CA -0.979 55.394 56.400 -0.045 0.000 0.802 397 E CB 2.223 31.895 29.700 -0.047 0.000 1.339 397 E HN -0.185 nan 8.360 nan 0.000 0.445 398 C N 3.143 122.365 119.300 -0.129 0.000 2.307 398 C HA 0.479 4.939 4.460 -0.000 0.000 0.340 398 C C -2.108 172.744 174.990 -0.229 0.000 1.275 398 C CA -2.012 56.899 59.018 -0.178 0.000 1.811 398 C CB -0.070 27.521 27.740 -0.249 0.000 2.372 398 C HN 0.434 nan 8.230 nan 0.000 0.531 399 P HA 0.097 nan 4.420 nan 0.000 0.272 399 P C -0.245 176.882 177.300 -0.288 0.000 1.254 399 P CA 0.443 63.447 63.100 -0.159 0.000 0.795 399 P CB 0.867 32.571 31.700 0.008 0.000 1.022 400 H N -1.891 117.131 119.070 -0.080 0.000 2.506 400 H HA 0.206 4.761 4.556 -0.000 0.000 0.289 400 H C 0.018 175.228 175.328 -0.196 0.000 1.009 400 H CA 0.331 56.310 56.048 -0.115 0.000 1.303 400 H CB 0.546 30.256 29.762 -0.086 0.000 1.453 400 H HN 0.005 nan 8.280 nan 0.000 0.526 401 V N 0.851 120.659 119.914 -0.177 0.000 2.531 401 V HA 0.182 4.302 4.120 -0.000 0.000 0.301 401 V C -1.598 174.394 176.094 -0.170 0.000 1.034 401 V CA -0.976 61.112 62.300 -0.352 0.000 0.865 401 V CB 1.913 33.102 31.823 -1.058 0.000 0.995 401 V HN 0.159 nan 8.190 nan 0.000 0.424 402 Y N 7.160 127.341 120.300 -0.198 0.000 2.326 402 Y HA 0.743 5.292 4.550 -0.000 0.000 0.329 402 Y C -0.807 175.054 175.900 -0.064 0.000 0.973 402 Y CA -1.672 56.328 58.100 -0.166 0.000 1.162 402 Y CB 1.369 39.763 38.460 -0.110 0.000 1.147 402 Y HN 0.644 nan 8.280 nan 0.000 0.456 403 F N 4.217 123.926 119.950 -0.402 0.000 2.594 403 F HA 0.848 5.375 4.527 -0.000 0.000 0.335 403 F C -1.072 174.481 175.800 -0.411 0.000 1.058 403 F CA -2.086 55.725 58.000 -0.314 0.000 0.981 403 F CB 0.780 39.709 39.000 -0.120 0.000 1.289 403 F HN 0.576 nan 8.300 nan 0.000 0.490 404 C N 1.352 120.780 119.300 0.212 0.000 2.797 404 C HA 0.813 5.273 4.460 -0.000 0.000 0.306 404 C C 1.019 176.075 174.990 0.111 0.000 1.207 404 C CA 0.300 59.363 59.018 0.074 0.000 1.507 404 C CB 0.867 28.585 27.740 -0.037 0.000 2.028 404 C HN 1.379 nan 8.230 nan 0.000 0.475 405 G N 2.386 111.225 108.800 0.065 0.000 2.090 405 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.525 405 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.525 405 G C 0.349 175.226 174.900 -0.038 0.000 1.411 405 G CA -0.238 44.874 45.100 0.021 0.000 1.069 405 G HN 0.965 nan 8.290 nan 0.000 0.522 406 N N 1.134 119.798 118.700 -0.060 0.000 3.027 406 N HA 0.061 4.801 4.740 -0.000 0.000 0.309 406 N C -0.102 175.306 175.510 -0.170 0.000 1.222 406 N CA -0.025 52.973 53.050 -0.087 0.000 1.187 406 N CB -0.079 38.364 38.487 -0.073 0.000 1.458 406 N HN 0.189 nan 8.380 nan 0.000 0.535 407 T N 2.018 116.454 114.554 -0.196 0.000 2.900 407 T HA 0.048 4.398 4.350 -0.000 0.000 0.307 407 T C -0.891 173.664 174.700 -0.241 0.000 1.065 407 T CA -0.854 61.039 62.100 -0.345 0.000 1.105 407 T CB 1.174 69.902 68.868 -0.233 0.000 0.979 407 T HN 0.315 nan 8.240 nan 0.000 0.544 408 P HA 0.104 nan 4.420 nan 0.000 0.241 408 P C -0.260 177.010 177.300 -0.051 0.000 1.191 408 P CA 0.161 63.185 63.100 -0.127 0.000 0.771 408 P CB 0.511 32.151 31.700 -0.099 0.000 0.929 409 S N -0.608 115.071 115.700 -0.036 0.000 2.537 409 S HA 0.352 4.822 4.470 -0.000 0.000 0.270 409 S C -0.926 173.709 174.600 0.059 0.000 1.142 409 S CA -0.585 57.636 58.200 0.035 0.000 0.870 409 S CB 0.958 64.190 63.200 0.054 0.000 1.112 409 S HN 0.030 nan 8.310 nan 0.000 0.466 410 F N 2.368 122.311 119.950 -0.011 0.000 2.602 410 F HA 0.506 5.032 4.527 -0.000 0.000 0.367 410 F C 0.622 176.434 175.800 0.021 0.000 1.126 410 F CA 0.656 58.657 58.000 0.002 0.000 1.321 410 F CB 0.166 39.167 39.000 0.003 0.000 1.094 410 F HN 0.611 nan 8.300 nan 0.000 0.594 411 G N 2.977 111.012 108.800 -1.274 0.000 2.746 411 G HA2 0.511 4.471 3.960 -0.000 0.000 0.297 411 G HA3 0.511 4.471 3.960 -0.000 0.000 0.297 411 G C -1.931 172.366 174.900 -1.005 0.000 1.426 411 G CA -0.413 44.145 45.100 -0.902 0.000 0.989 411 G HN 0.907 nan 8.290 nan 0.000 0.520 412 S N 0.372 115.735 115.700 -0.562 0.000 2.535 412 S HA 0.825 5.295 4.470 -0.000 0.000 0.272 412 S C -1.157 173.388 174.600 -0.091 0.000 1.149 412 S CA -0.705 57.338 58.200 -0.261 0.000 0.888 412 S CB 1.973 65.128 63.200 -0.074 0.000 1.110 412 S HN 1.232 nan 8.310 nan 0.000 0.463 413 K N 3.521 123.879 120.400 -0.071 0.000 2.598 413 K HA 0.516 4.836 4.320 -0.000 0.000 0.271 413 K C -2.011 174.538 176.600 -0.085 0.000 0.947 413 K CA -0.709 55.545 56.287 -0.055 0.000 0.854 413 K CB 1.080 33.556 32.500 -0.040 0.000 1.401 413 K HN 0.661 nan 8.250 nan 0.000 0.415 414 I N 5.598 126.102 120.570 -0.110 0.000 2.377 414 I HA 0.457 4.627 4.170 -0.000 0.000 0.293 414 I C 0.054 176.108 176.117 -0.106 0.000 0.987 414 I CA -1.052 60.154 61.300 -0.157 0.000 1.185 414 I CB 1.369 39.204 38.000 -0.276 0.000 1.341 414 I HN 0.597 nan 8.210 nan 0.000 0.455 415 I N 3.709 124.217 120.570 -0.103 0.000 2.892 415 I HA 0.667 4.837 4.170 -0.000 0.000 0.306 415 I C -0.937 175.126 176.117 -0.089 0.000 1.078 415 I CA -0.922 60.327 61.300 -0.086 0.000 1.032 415 I CB 2.248 40.194 38.000 -0.091 0.000 1.229 415 I HN 0.505 nan 8.210 nan 0.000 0.435 416 R N 2.267 122.720 120.500 -0.079 0.000 2.892 416 R HA 0.785 5.125 4.340 -0.000 0.000 0.265 416 R C -0.440 175.800 176.300 -0.100 0.000 1.025 416 R CA -0.984 55.071 56.100 -0.076 0.000 0.982 416 R CB 2.041 32.312 30.300 -0.047 0.000 1.185 416 R HN 0.975 nan 8.270 nan 0.000 0.484 417 G N 0.341 109.077 108.800 -0.107 0.000 2.714 417 G HA2 0.429 4.389 3.960 -0.000 0.000 0.292 417 G HA3 0.429 4.389 3.960 -0.000 0.000 0.292 417 G C -2.291 172.539 174.900 -0.117 0.000 1.308 417 G CA -1.506 43.516 45.100 -0.131 0.000 0.964 417 G HN 0.167 nan 8.290 nan 0.000 0.484 418 P HA -0.177 nan 4.420 nan 0.000 0.212 418 P C 0.162 177.400 177.300 -0.103 0.000 1.128 418 P CA 1.299 64.322 63.100 -0.128 0.000 0.961 418 P CB 0.119 31.727 31.700 -0.153 0.000 0.782 419 E N 0.751 120.888 120.200 -0.103 0.000 1.865 419 E HA 0.115 4.465 4.350 -0.000 0.000 0.269 419 E C -0.663 175.891 176.600 -0.077 0.000 1.177 419 E CA -0.168 56.183 56.400 -0.081 0.000 0.932 419 E CB -1.531 28.122 29.700 -0.079 0.000 1.066 419 E HN 0.313 nan 8.360 nan 0.000 0.405 420 D N 2.834 123.196 120.400 -0.064 0.000 6.342 420 D HA -0.244 4.396 4.640 -0.000 0.000 0.190 420 D C -0.542 175.727 176.300 -0.052 0.000 1.340 420 D CA 0.741 54.708 54.000 -0.054 0.000 0.816 420 D CB -0.306 40.472 40.800 -0.036 0.000 1.452 420 D HN 0.310 nan 8.370 nan 0.000 0.840 421 Q N 1.050 120.808 119.800 -0.069 0.000 2.351 421 Q HA 0.734 5.074 4.340 -0.000 0.000 0.273 421 Q C -0.428 175.537 176.000 -0.058 0.000 1.077 421 Q CA -0.928 54.833 55.803 -0.071 0.000 0.843 421 Q CB 2.168 30.834 28.738 -0.119 0.000 1.367 421 Q HN 0.401 nan 8.270 nan 0.000 0.449 422 T N 0.150 114.684 114.554 -0.033 0.000 2.824 422 T HA 0.695 5.045 4.350 -0.000 0.000 0.282 422 T C -0.980 173.691 174.700 -0.049 0.000 0.993 422 T CA -0.672 61.415 62.100 -0.022 0.000 0.967 422 T CB 1.127 70.022 68.868 0.046 0.000 0.960 422 T HN 0.287 nan 8.240 nan 0.000 0.441 423 V N 3.669 123.528 119.914 -0.092 0.000 2.711 423 V HA 0.431 4.551 4.120 -0.000 0.000 0.304 423 V C -1.097 174.928 176.094 -0.114 0.000 1.097 423 V CA -0.957 61.279 62.300 -0.106 0.000 0.906 423 V CB 2.036 33.770 31.823 -0.148 0.000 1.015 423 V HN 0.819 nan 8.190 nan 0.000 0.427 424 L N 6.875 128.030 121.223 -0.114 0.000 2.257 424 L HA 0.641 4.981 4.340 -0.000 0.000 0.290 424 L C -0.664 176.165 176.870 -0.069 0.000 1.044 424 L CA 0.374 55.140 54.840 -0.123 0.000 0.810 424 L CB 0.651 42.617 42.059 -0.156 0.000 1.193 424 L HN 0.526 nan 8.230 nan 0.000 0.425 425 L N 5.714 126.911 121.223 -0.043 0.000 2.360 425 L HA 0.787 5.127 4.340 -0.000 0.000 0.271 425 L C -0.667 176.183 176.870 -0.033 0.000 1.057 425 L CA -1.054 53.792 54.840 0.010 0.000 0.803 425 L CB 1.705 43.783 42.059 0.032 0.000 1.207 425 L HN 0.401 nan 8.230 nan 0.000 0.445 426 V N -0.110 119.791 119.914 -0.021 0.000 2.817 426 V HA 0.342 4.461 4.120 -0.000 0.000 0.303 426 V C -0.343 175.711 176.094 -0.067 0.000 1.151 426 V CA -0.643 61.617 62.300 -0.067 0.000 0.929 426 V CB 2.252 34.092 31.823 0.029 0.000 1.030 426 V HN 0.884 nan 8.190 nan 0.000 0.427 427 T N 0.630 115.075 114.554 -0.181 0.000 2.893 427 T HA 0.596 4.945 4.350 -0.000 0.000 0.324 427 T C -0.528 174.115 174.700 -0.095 0.000 1.082 427 T CA -0.592 61.439 62.100 -0.115 0.000 0.983 427 T CB 1.059 69.857 68.868 -0.117 0.000 1.005 427 T HN 0.338 nan 8.240 nan 0.000 0.475 428 V N 7.861 127.762 119.914 -0.022 0.000 2.387 428 V HA 0.260 4.380 4.120 -0.000 0.000 0.260 428 V C -1.514 174.593 176.094 0.023 0.000 1.054 428 V CA -1.687 60.632 62.300 0.031 0.000 0.967 428 V CB 0.095 31.900 31.823 -0.031 0.000 1.036 428 V HN 0.783 nan 8.190 nan 0.000 0.481 429 P HA -0.088 nan 4.420 nan 0.000 0.270 429 P C -0.424 176.895 177.300 0.031 0.000 1.216 429 P CA -0.013 63.107 63.100 0.034 0.000 0.788 429 P CB 0.696 32.444 31.700 0.079 0.000 0.883 430 D N 0.756 121.154 120.400 -0.003 0.000 2.422 430 D HA 0.030 4.670 4.640 -0.000 0.000 0.227 430 D C 0.975 177.310 176.300 0.058 0.000 1.190 430 D CA -0.457 53.552 54.000 0.016 0.000 0.905 430 D CB -0.838 39.945 40.800 -0.029 0.000 1.034 430 D HN 0.147 nan 8.370 nan 0.000 0.507 431 F N 3.169 123.099 119.950 -0.034 0.000 2.141 431 F HA -0.304 4.223 4.527 -0.000 0.000 0.300 431 F C 2.411 178.191 175.800 -0.033 0.000 1.079 431 F CA 1.895 59.880 58.000 -0.025 0.000 1.264 431 F CB -0.373 38.601 39.000 -0.043 0.000 1.011 431 F HN 0.464 nan 8.300 nan 0.000 0.487 432 S N -0.480 115.327 115.700 0.178 0.000 2.372 432 S HA -0.279 4.190 4.470 -0.000 0.000 0.227 432 S C 1.964 176.564 174.600 0.001 0.000 1.044 432 S CA 1.763 60.016 58.200 0.088 0.000 1.050 432 S CB -0.593 62.624 63.200 0.028 0.000 0.901 432 S HN 0.491 nan 8.310 nan 0.000 0.447 433 A N -0.842 121.956 122.820 -0.037 0.000 2.343 433 A HA 0.302 4.622 4.320 -0.000 0.000 0.223 433 A C 1.940 179.463 177.584 -0.101 0.000 1.214 433 A CA 0.960 52.960 52.037 -0.062 0.000 0.900 433 A CB -0.189 18.783 19.000 -0.047 0.000 0.942 433 A HN 0.667 nan 8.150 nan 0.000 0.507 434 T N -4.016 110.446 114.554 -0.155 0.000 2.999 434 T HA 0.087 4.437 4.350 -0.000 0.000 0.247 434 T C 0.569 175.053 174.700 -0.361 0.000 1.012 434 T CA 0.868 62.855 62.100 -0.188 0.000 1.048 434 T CB -0.246 68.549 68.868 -0.121 0.000 1.020 434 T HN 0.371 nan 8.240 nan 0.000 0.478 435 Q N 1.627 120.981 119.800 -0.743 0.000 2.470 435 Q HA -0.110 4.230 4.340 -0.000 0.000 0.294 435 Q C -0.949 174.540 176.000 -0.853 0.000 1.356 435 Q CA 0.876 55.797 55.803 -1.470 0.000 0.805 435 Q CB -2.622 25.725 28.738 -0.652 0.000 1.157 435 Q HN 0.715 nan 8.270 nan 0.000 0.431 436 T N -1.016 113.213 114.554 -0.541 0.000 2.896 436 T HA 0.890 5.240 4.350 -0.000 0.000 0.297 436 T C -0.733 174.086 174.700 0.199 0.000 1.108 436 T CA -0.176 61.884 62.100 -0.068 0.000 1.004 436 T CB 2.302 71.120 68.868 -0.083 0.000 1.159 436 T HN 0.438 nan 8.240 nan 0.000 0.499 437 A N 0.290 123.224 122.820 0.190 0.000 2.606 437 A HA 0.751 5.071 4.320 -0.000 0.000 0.293 437 A C -0.625 177.008 177.584 0.081 0.000 1.082 437 A CA -0.831 51.324 52.037 0.197 0.000 0.685 437 A CB 0.965 20.117 19.000 0.254 0.000 1.284 437 A HN 1.190 nan 8.150 nan 0.000 0.408 438 c N 1.665 120.341 118.600 0.126 0.000 2.364 438 c HA 0.825 5.395 4.570 -0.000 0.000 0.356 438 c C -0.556 173.585 174.090 0.085 0.000 1.201 438 c CA -0.571 55.832 56.329 0.122 0.000 2.227 438 c CB -0.351 42.391 42.510 0.386 0.000 2.387 438 c HN 0.714 nan 8.230 nan 0.000 0.546 439 L N 5.668 126.940 121.223 0.082 0.000 2.342 439 L HA 0.466 4.806 4.340 -0.000 0.000 0.276 439 L C -0.647 176.351 176.870 0.212 0.000 0.997 439 L CA -0.461 54.454 54.840 0.124 0.000 0.838 439 L CB 1.686 43.762 42.059 0.028 0.000 1.224 439 L HN 0.568 nan 8.230 nan 0.000 0.416 440 V N 3.122 123.155 119.914 0.198 0.000 2.383 440 V HA 0.252 4.372 4.120 -0.000 0.000 0.275 440 V C 0.313 176.394 176.094 -0.022 0.000 1.036 440 V CA -0.732 61.648 62.300 0.133 0.000 0.889 440 V CB 1.462 33.403 31.823 0.196 0.000 0.985 440 V HN 0.641 nan 8.190 nan 0.000 0.459 441 N N 4.550 123.118 118.700 -0.220 0.000 2.444 441 N HA 0.263 5.003 4.740 -0.000 0.000 0.271 441 N C 0.700 176.061 175.510 -0.249 0.000 1.069 441 N CA -0.295 52.394 53.050 -0.602 0.000 0.965 441 N CB 1.592 39.671 38.487 -0.680 0.000 1.092 441 N HN 0.650 nan 8.380 nan 0.000 0.476 442 L N 3.484 124.601 121.223 -0.177 0.000 2.395 442 L HA -0.009 4.331 4.340 -0.000 0.000 0.218 442 L C 2.150 178.976 176.870 -0.074 0.000 1.130 442 L CA 0.525 55.339 54.840 -0.042 0.000 0.826 442 L CB -0.177 41.908 42.059 0.043 0.000 0.941 442 L HN 0.583 nan 8.230 nan 0.000 0.451 443 R N -0.084 120.343 120.500 -0.123 0.000 2.310 443 R HA 0.005 4.345 4.340 -0.000 0.000 0.202 443 R C 1.575 177.814 176.300 -0.102 0.000 0.933 443 R CA 1.046 57.084 56.100 -0.103 0.000 1.054 443 R CB 0.080 30.315 30.300 -0.108 0.000 0.985 443 R HN 0.272 nan 8.270 nan 0.000 0.489 444 S N -0.568 115.078 115.700 -0.089 0.000 2.684 444 S HA 0.169 4.639 4.470 -0.000 0.000 0.268 444 S C 0.293 174.925 174.600 0.053 0.000 1.075 444 S CA -0.252 57.929 58.200 -0.030 0.000 1.184 444 S CB 0.263 63.424 63.200 -0.066 0.000 1.129 444 S HN 0.203 nan 8.310 nan 0.000 0.630 445 L N 0.900 122.112 121.223 -0.019 0.000 3.550 445 L HA -0.107 4.233 4.340 -0.000 0.000 0.523 445 L C 0.049 176.876 176.870 -0.072 0.000 1.312 445 L CA 0.856 55.663 54.840 -0.055 0.000 0.864 445 L CB -2.057 39.942 42.059 -0.100 0.000 1.592 445 L HN 0.615 nan 8.230 nan 0.000 0.859 446 A N -0.338 122.468 122.820 -0.024 0.000 2.291 446 A HA 0.721 5.041 4.320 -0.000 0.000 0.311 446 A C -0.005 177.641 177.584 0.103 0.000 1.224 446 A CA -0.317 51.736 52.037 0.026 0.000 0.821 446 A CB 1.259 20.323 19.000 0.106 0.000 1.172 446 A HN 0.353 nan 8.150 nan 0.000 0.494 447 c N 1.862 120.554 118.600 0.153 0.000 2.365 447 c HA 0.753 5.322 4.570 -0.000 0.000 0.351 447 c C 0.121 174.362 174.090 0.252 0.000 1.240 447 c CA -0.040 56.435 56.329 0.243 0.000 2.062 447 c CB 0.802 43.541 42.510 0.382 0.000 2.387 447 c HN 0.905 nan 8.230 nan 0.000 0.537 448 Q N 4.907 124.783 119.800 0.127 0.000 2.284 448 Q HA 0.473 4.813 4.340 -0.000 0.000 0.269 448 Q C -2.877 172.961 176.000 -0.270 0.000 1.026 448 Q CA -1.228 54.554 55.803 -0.035 0.000 0.831 448 Q CB 2.381 31.174 28.738 0.091 0.000 1.322 448 Q HN 0.402 nan 8.270 nan 0.000 0.419 449 P HA 0.310 nan 4.420 nan 0.000 0.274 449 P C -0.901 176.218 177.300 -0.302 0.000 1.237 449 P CA -0.152 62.578 63.100 -0.617 0.000 0.793 449 P CB 0.727 31.925 31.700 -0.837 0.000 0.977 450 I N 0.743 121.169 120.570 -0.240 0.000 2.466 450 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 450 I C -0.467 175.407 176.117 -0.405 0.000 1.026 450 I CA -0.427 60.689 61.300 -0.306 0.000 1.078 450 I CB 1.998 39.857 38.000 -0.236 0.000 1.249 450 I HN 0.175 nan 8.210 nan 0.000 0.429 451 S N 5.606 120.965 115.700 -0.568 0.000 2.502 451 S HA 0.709 5.178 4.470 -0.000 0.000 0.304 451 S C -0.802 173.409 174.600 -0.649 0.000 1.097 451 S CA -0.524 57.398 58.200 -0.463 0.000 1.045 451 S CB 1.378 64.420 63.200 -0.263 0.000 1.019 451 S HN 0.282 nan 8.310 nan 0.000 0.481 452 F N 1.672 121.567 119.950 -0.092 0.000 2.492 452 F HA 0.771 5.298 4.527 -0.000 0.000 0.327 452 F C 0.749 176.504 175.800 -0.075 0.000 1.079 452 F CA -0.537 57.436 58.000 -0.045 0.000 0.967 452 F CB 1.868 40.889 39.000 0.035 0.000 1.169 452 F HN 0.607 nan 8.300 nan 0.000 0.472 453 S N 0.081 115.839 115.700 0.096 0.000 2.543 453 S HA 0.839 5.309 4.470 -0.000 0.000 0.274 453 S C -0.977 173.619 174.600 -0.006 0.000 1.149 453 S CA -0.885 57.329 58.200 0.023 0.000 0.866 453 S CB 1.420 64.613 63.200 -0.012 0.000 1.111 453 S HN 1.083 nan 8.310 nan 0.000 0.457 454 G N 1.188 109.952 108.800 -0.060 0.000 2.591 454 G HA2 0.628 4.588 3.960 -0.000 0.000 0.306 454 G HA3 0.628 4.588 3.960 -0.000 0.000 0.306 454 G C -0.462 174.335 174.900 -0.172 0.000 1.334 454 G CA -1.019 43.971 45.100 -0.184 0.000 0.981 454 G HN 1.060 nan 8.290 nan 0.000 0.491 455 F N 1.015 120.971 119.950 0.010 0.000 2.626 455 F HA 0.564 5.091 4.527 -0.000 0.000 0.354 455 F C 0.592 176.394 175.800 0.004 0.000 1.168 455 F CA -0.940 57.063 58.000 0.005 0.000 1.368 455 F CB 0.228 39.230 39.000 0.004 0.000 1.092 455 F HN 0.550 nan 8.300 nan 0.000 0.612 456 G N 0.227 109.214 108.800 0.310 0.000 2.568 456 G HA2 0.621 4.581 3.960 -0.000 0.000 0.313 456 G HA3 0.621 4.581 3.960 -0.000 0.000 0.313 456 G C -1.292 173.728 174.900 0.201 0.000 1.227 456 G CA -0.905 44.319 45.100 0.206 0.000 0.979 456 G HN 1.065 nan 8.290 nan 0.000 0.486 457 A N 0.004 122.903 122.820 0.132 0.000 2.515 457 A HA 0.546 4.866 4.320 -0.000 0.000 0.263 457 A C 0.384 177.996 177.584 0.046 0.000 1.096 457 A CA 0.648 52.732 52.037 0.079 0.000 0.769 457 A CB -0.180 18.854 19.000 0.057 0.000 1.040 457 A HN 0.778 nan 8.150 nan 0.000 0.505 458 E N 0.000 120.212 120.200 0.020 0.000 2.725 458 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 458 E CA 0.000 56.404 56.400 0.007 0.000 0.976 458 E CB 0.000 29.712 29.700 0.019 0.000 0.812 458 E HN 0.000 nan 8.360 nan 0.000 0.440