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 2zhv_1_A DATA FIRST_RESID -1 DATA SEQUENCE FVEMVDNLRG KSGQGYYVEM TVGSPPQTLN ILVDTGSSNF AVGAAPHPFL DATA SEQUENCE HRYYQRQLSS TYRDLRKGVY VPYTQGKWEG ELGTDLVSIP HGPNVTVRAN DATA SEQUENCE IAAITESDKF FINGSNWEGI LGLAYAEIAR PDDSLEPFFD SLVKQTHVPN DATA SEQUENCE LFSLQLcGAX XXXXXXXXXA SVGGSMIIGG IDHSLYTGSL WYTPIRREWY DATA SEQUENCE YEVIIVRVEI NGQDLKMDcK EYNYDKSIVD SGTTNLRLPK KVFEAAVKSI DATA SEQUENCE KAASSTEKFP DGFWLGEQLV cWQAGTTPWN IFPVISLYLM GEVTNQSFRI DATA SEQUENCE TILPQQYLRP VXXXXXXXDD cYKFAISQSS TGTVMGAVIM EGFYVVFDRA DATA SEQUENCE RKRIGFAVSA cHVHDEFRTA AVEGPFVTLD MEDcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.821 175.800 0.035 0.000 0.967 -1 F CA 0.000 58.023 58.000 0.039 0.000 1.383 -1 F CB 0.000 39.034 39.000 0.056 0.000 1.145 0 V N -1.558 118.435 119.914 0.130 0.000 2.439 0 V HA -0.305 3.815 4.120 -0.000 0.000 0.253 0 V C 1.971 178.122 176.094 0.095 0.000 1.074 0 V CA 2.583 64.936 62.300 0.088 0.000 1.076 0 V CB -0.638 31.210 31.823 0.042 0.000 0.664 0 V HN 0.681 nan 8.190 nan 0.000 0.461 1 E N 0.715 120.986 120.200 0.118 0.000 2.160 1 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 1 E C 2.046 178.732 176.600 0.143 0.000 0.991 1 E CA 1.970 58.447 56.400 0.129 0.000 0.810 1 E CB -0.503 29.285 29.700 0.145 0.000 0.742 1 E HN 0.621 nan 8.360 nan 0.000 0.466 2 M N 1.205 120.903 119.600 0.164 0.000 2.509 2 M HA 0.113 4.593 4.480 -0.000 0.000 0.250 2 M C 0.156 176.507 176.300 0.086 0.000 1.132 2 M CA -0.086 55.297 55.300 0.138 0.000 1.080 2 M CB 0.894 33.582 32.600 0.146 0.000 1.408 2 M HN -0.110 nan 8.290 nan 0.000 0.484 3 V N 2.209 122.169 119.914 0.076 0.000 2.655 3 V HA -0.086 4.034 4.120 -0.000 0.000 0.300 3 V C 0.624 176.720 176.094 0.004 0.000 1.044 3 V CA 0.739 63.066 62.300 0.044 0.000 1.095 3 V CB 0.564 32.409 31.823 0.038 0.000 0.952 3 V HN 0.566 nan 8.190 nan 0.000 0.485 4 D N 2.956 123.357 120.400 0.003 0.000 3.041 4 D HA -0.186 4.454 4.640 -0.000 0.000 0.220 4 D C 0.964 177.236 176.300 -0.047 0.000 1.157 4 D CA 1.113 55.101 54.000 -0.019 0.000 0.876 4 D CB -0.852 39.928 40.800 -0.033 0.000 1.107 4 D HN 0.877 nan 8.370 nan 0.000 0.422 5 N N 0.147 118.832 118.700 -0.024 0.000 2.449 5 N HA 0.017 4.757 4.740 -0.000 0.000 0.191 5 N C 0.285 175.798 175.510 0.006 0.000 1.161 5 N CA 0.258 53.297 53.050 -0.017 0.000 0.863 5 N CB -0.028 38.496 38.487 0.062 0.000 0.980 5 N HN 0.409 nan 8.380 nan 0.000 0.458 6 L N 0.085 121.301 121.223 -0.012 0.000 2.334 6 L HA 0.563 4.903 4.340 -0.000 0.000 0.276 6 L C 0.221 177.029 176.870 -0.104 0.000 1.014 6 L CA -0.801 54.022 54.840 -0.030 0.000 0.815 6 L CB 1.749 43.833 42.059 0.041 0.000 1.268 6 L HN -0.031 nan 8.230 nan 0.000 0.428 7 R N 0.557 120.838 120.500 -0.365 0.000 2.846 7 R HA 0.908 5.248 4.340 -0.000 0.000 0.263 7 R C -0.687 175.071 176.300 -0.905 0.000 1.080 7 R CA -0.758 55.029 56.100 -0.522 0.000 0.961 7 R CB 2.306 32.322 30.300 -0.474 0.000 1.231 7 R HN 0.807 nan 8.270 nan 0.000 0.465 8 G N 0.312 108.747 108.800 -0.608 0.000 2.324 8 G HA2 0.216 4.175 3.960 -0.000 0.000 0.293 8 G HA3 0.216 4.175 3.960 -0.000 0.000 0.293 8 G C -1.881 172.924 174.900 -0.159 0.000 1.297 8 G CA -0.913 43.965 45.100 -0.370 0.000 0.853 8 G HN 0.283 nan 8.290 nan 0.000 0.535 9 K N 0.074 120.432 120.400 -0.070 0.000 2.316 9 K HA 0.649 4.968 4.320 -0.000 0.000 0.251 9 K C 0.130 176.675 176.600 -0.092 0.000 0.934 9 K CA -0.619 55.636 56.287 -0.053 0.000 0.802 9 K CB 2.141 34.651 32.500 0.017 0.000 1.171 9 K HN 0.602 nan 8.250 nan 0.000 0.426 10 S N 0.799 116.448 115.700 -0.084 0.000 2.702 10 S HA 0.042 4.512 4.470 -0.000 0.000 0.314 10 S C 1.290 175.867 174.600 -0.039 0.000 1.244 10 S CA 1.722 59.881 58.200 -0.069 0.000 1.058 10 S CB -0.451 62.725 63.200 -0.040 0.000 0.783 10 S HN 0.877 nan 8.310 nan 0.000 0.503 11 G N 4.073 112.854 108.800 -0.031 0.000 2.220 11 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.269 11 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.269 11 G C 0.514 175.428 174.900 0.023 0.000 0.977 11 G CA 0.824 45.925 45.100 0.003 0.000 0.634 11 G HN 0.751 nan 8.290 nan 0.000 0.539 12 Q N 0.046 119.862 119.800 0.028 0.000 2.247 12 Q HA 0.457 4.797 4.340 -0.000 0.000 0.204 12 Q C 1.245 177.325 176.000 0.134 0.000 0.872 12 Q CA 0.316 56.200 55.803 0.136 0.000 0.951 12 Q CB 0.870 29.722 28.738 0.190 0.000 1.099 12 Q HN 1.615 nan 8.270 nan 0.000 0.501 13 G N 0.688 109.474 108.800 -0.024 0.000 2.781 13 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.683 13 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.683 13 G C -1.222 173.567 174.900 -0.185 0.000 1.390 13 G CA -0.905 44.153 45.100 -0.071 0.000 0.850 13 G HN 0.193 nan 8.290 nan 0.000 0.557 14 Y N 0.267 120.508 120.300 -0.097 0.000 2.330 14 Y HA 0.644 5.194 4.550 -0.000 0.000 0.336 14 Y C 0.697 176.524 175.900 -0.120 0.000 1.036 14 Y CA -0.222 57.791 58.100 -0.145 0.000 1.125 14 Y CB 1.569 39.953 38.460 -0.126 0.000 1.194 14 Y HN 0.776 nan 8.280 nan 0.000 0.469 15 Y N 0.453 120.777 120.300 0.039 0.000 2.562 15 Y HA 0.833 5.383 4.550 -0.000 0.000 0.343 15 Y C -1.522 174.396 175.900 0.029 0.000 1.025 15 Y CA -1.868 56.229 58.100 -0.005 0.000 1.082 15 Y CB 0.925 39.398 38.460 0.022 0.000 1.264 15 Y HN 0.415 nan 8.280 nan 0.000 0.478 16 V N 1.765 121.818 119.914 0.231 0.000 2.769 16 V HA 0.400 4.520 4.120 -0.000 0.000 0.312 16 V C -0.732 175.471 176.094 0.182 0.000 1.061 16 V CA -0.885 61.508 62.300 0.155 0.000 0.931 16 V CB 1.798 33.645 31.823 0.039 0.000 1.010 16 V HN 0.993 nan 8.190 nan 0.000 0.433 17 E N 5.005 125.310 120.200 0.177 0.000 2.338 17 E HA 0.481 4.831 4.350 -0.000 0.000 0.272 17 E C -0.840 175.783 176.600 0.039 0.000 1.029 17 E CA -0.201 56.273 56.400 0.123 0.000 0.872 17 E CB 0.897 30.684 29.700 0.145 0.000 1.015 17 E HN 0.677 nan 8.360 nan 0.000 0.417 18 M N 1.805 121.412 119.600 0.011 0.000 2.631 18 M HA 0.325 4.805 4.480 -0.000 0.000 0.288 18 M C -0.722 175.570 176.300 -0.012 0.000 1.260 18 M CA -0.897 54.385 55.300 -0.031 0.000 0.842 18 M CB 2.534 35.092 32.600 -0.070 0.000 1.743 18 M HN 0.565 nan 8.290 nan 0.000 0.461 19 T N -0.811 113.733 114.554 -0.016 0.000 2.893 19 T HA 0.867 5.217 4.350 -0.000 0.000 0.291 19 T C -0.975 173.729 174.700 0.006 0.000 1.028 19 T CA -0.734 61.363 62.100 -0.005 0.000 0.995 19 T CB 1.691 70.556 68.868 -0.005 0.000 1.051 19 T HN 0.433 nan 8.240 nan 0.000 0.470 20 V N 1.250 121.157 119.914 -0.013 0.000 2.925 20 V HA 0.881 5.001 4.120 -0.000 0.000 0.311 20 V C 0.851 176.966 176.094 0.034 0.000 1.104 20 V CA 0.310 62.585 62.300 -0.043 0.000 0.954 20 V CB 1.219 32.861 31.823 -0.302 0.000 1.022 20 V HN 1.696 nan 8.190 nan 0.000 0.427 21 G N 3.407 112.271 108.800 0.106 0.000 2.828 21 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.463 21 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.463 21 G C -0.393 174.579 174.900 0.120 0.000 1.394 21 G CA -0.162 45.050 45.100 0.188 0.000 0.862 21 G HN 1.120 nan 8.290 nan 0.000 0.540 22 S N 2.281 118.051 115.700 0.117 0.000 2.733 22 S HA 0.687 5.157 4.470 -0.000 0.000 0.294 22 S C -2.087 172.552 174.600 0.065 0.000 1.149 22 S CA -0.429 57.817 58.200 0.077 0.000 1.034 22 S CB 2.766 66.007 63.200 0.069 0.000 1.015 22 S HN 0.830 nan 8.310 nan 0.000 0.486 23 P HA 0.214 nan 4.420 nan 0.000 0.271 23 P C -2.830 174.497 177.300 0.045 0.000 1.233 23 P CA -1.332 61.790 63.100 0.037 0.000 0.789 23 P CB -0.672 31.042 31.700 0.024 0.000 0.951 24 P HA 0.110 nan 4.420 nan 0.000 0.271 24 P C -0.633 176.682 177.300 0.024 0.000 1.226 24 P CA 0.376 63.494 63.100 0.031 0.000 0.765 24 P CB 0.478 32.187 31.700 0.016 0.000 0.835 25 Q N 1.661 121.481 119.800 0.033 0.000 2.314 25 Q HA 0.296 4.636 4.340 -0.000 0.000 0.259 25 Q C -0.097 175.905 176.000 0.003 0.000 0.951 25 Q CA -0.427 55.389 55.803 0.022 0.000 0.909 25 Q CB 1.179 29.956 28.738 0.065 0.000 1.236 25 Q HN 0.378 nan 8.270 nan 0.000 0.444 26 T N 3.809 118.358 114.554 -0.007 0.000 2.832 26 T HA 0.508 4.858 4.350 -0.000 0.000 0.296 26 T C -0.180 174.513 174.700 -0.012 0.000 0.968 26 T CA -0.181 61.914 62.100 -0.009 0.000 1.107 26 T CB 0.318 69.181 68.868 -0.009 0.000 0.916 26 T HN 0.339 nan 8.240 nan 0.000 0.517 27 L N 2.901 124.121 121.223 -0.004 0.000 2.424 27 L HA 0.513 4.853 4.340 -0.000 0.000 0.258 27 L C -0.480 176.395 176.870 0.008 0.000 0.995 27 L CA -1.298 53.540 54.840 -0.003 0.000 0.821 27 L CB 2.115 44.180 42.059 0.010 0.000 1.383 27 L HN 0.424 nan 8.230 nan 0.000 0.410 28 N N 2.298 120.980 118.700 -0.030 0.000 2.426 28 N HA 0.540 5.280 4.740 -0.000 0.000 0.275 28 N C -1.101 174.441 175.510 0.053 0.000 1.019 28 N CA -0.332 52.692 53.050 -0.044 0.000 0.941 28 N CB 1.905 40.144 38.487 -0.413 0.000 1.123 28 N HN 0.314 nan 8.380 nan 0.000 0.486 29 I N 2.610 123.251 120.570 0.119 0.000 2.436 29 I HA 0.223 4.392 4.170 -0.000 0.000 0.289 29 I C 0.045 176.188 176.117 0.044 0.000 1.010 29 I CA -0.919 60.446 61.300 0.108 0.000 1.098 29 I CB 1.559 39.623 38.000 0.108 0.000 1.266 29 I HN 0.273 nan 8.210 nan 0.000 0.434 30 L N 7.768 128.907 121.223 -0.141 0.000 2.513 30 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 30 L C -0.180 176.584 176.870 -0.177 0.000 1.187 30 L CA 0.453 55.105 54.840 -0.313 0.000 0.895 30 L CB 0.634 42.196 42.059 -0.829 0.000 1.147 30 L HN 0.335 nan 8.230 nan 0.000 0.483 31 V N 5.316 125.158 119.914 -0.121 0.000 2.389 31 V HA 0.225 4.345 4.120 -0.000 0.000 0.264 31 V C -0.274 175.745 176.094 -0.126 0.000 1.049 31 V CA -0.282 61.935 62.300 -0.137 0.000 0.932 31 V CB 0.828 32.572 31.823 -0.132 0.000 1.011 31 V HN 0.787 nan 8.190 nan 0.000 0.475 32 D N 3.348 123.676 120.400 -0.119 0.000 2.440 32 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 32 D C 1.092 177.373 176.300 -0.030 0.000 1.180 32 D CA -0.252 53.715 54.000 -0.055 0.000 0.894 32 D CB 1.743 42.534 40.800 -0.015 0.000 1.111 32 D HN 0.577 nan 8.370 nan 0.000 0.544 33 T N -0.081 114.461 114.554 -0.020 0.000 3.160 33 T HA 0.149 4.498 4.350 -0.000 0.000 0.257 33 T C 1.462 176.300 174.700 0.229 0.000 1.147 33 T CA 0.288 62.436 62.100 0.081 0.000 1.064 33 T CB 0.155 68.990 68.868 -0.054 0.000 0.949 33 T HN 0.293 nan 8.240 nan 0.000 0.526 34 G N 0.751 109.650 108.800 0.166 0.000 3.126 34 G HA2 0.433 4.393 3.960 -0.000 0.000 0.224 34 G HA3 0.433 4.393 3.960 -0.000 0.000 0.224 34 G C 0.324 175.362 174.900 0.230 0.000 1.142 34 G CA 0.131 45.367 45.100 0.227 0.000 0.759 34 G HN 0.763 nan 8.290 nan 0.000 0.550 35 S N -1.796 113.986 115.700 0.138 0.000 2.671 35 S HA 0.640 5.109 4.470 -0.000 0.000 0.277 35 S C -0.129 174.507 174.600 0.060 0.000 1.165 35 S CA -0.294 57.970 58.200 0.106 0.000 0.822 35 S CB 1.810 65.118 63.200 0.180 0.000 1.150 35 S HN -0.028 nan 8.310 nan 0.000 0.479 36 S N 0.158 115.900 115.700 0.071 0.000 2.937 36 S HA 0.385 4.855 4.470 -0.000 0.000 0.252 36 S C -0.621 174.065 174.600 0.143 0.000 1.022 36 S CA -0.510 57.734 58.200 0.075 0.000 1.079 36 S CB -0.473 62.749 63.200 0.037 0.000 1.035 36 S HN 0.669 nan 8.310 nan 0.000 0.594 37 N N 1.358 120.175 118.700 0.194 0.000 2.399 37 N HA 0.486 5.226 4.740 -0.000 0.000 0.295 37 N C -1.411 174.253 175.510 0.256 0.000 1.048 37 N CA -0.487 52.713 53.050 0.250 0.000 0.886 37 N CB 0.857 39.563 38.487 0.365 0.000 1.185 37 N HN 0.149 nan 8.380 nan 0.000 0.487 38 F N 2.683 122.672 119.950 0.064 0.000 2.335 38 F HA 0.677 5.204 4.527 -0.000 0.000 0.365 38 F C -0.646 175.115 175.800 -0.065 0.000 1.122 38 F CA -1.574 56.416 58.000 -0.016 0.000 1.151 38 F CB -0.348 38.657 39.000 0.008 0.000 1.282 38 F HN 0.451 nan 8.300 nan 0.000 0.513 39 A N 6.237 128.874 122.820 -0.306 0.000 2.356 39 A HA 0.795 5.115 4.320 -0.000 0.000 0.310 39 A C -1.351 175.953 177.584 -0.468 0.000 1.075 39 A CA -0.372 51.318 52.037 -0.577 0.000 0.746 39 A CB 1.366 19.670 19.000 -1.159 0.000 1.221 39 A HN 1.088 nan 8.150 nan 0.000 0.443 40 V N 0.071 119.759 119.914 -0.377 0.000 2.789 40 V HA 0.917 5.036 4.120 -0.000 0.000 0.311 40 V C 0.402 176.548 176.094 0.086 0.000 1.073 40 V CA -0.242 61.983 62.300 -0.126 0.000 0.921 40 V CB 1.206 32.874 31.823 -0.257 0.000 1.009 40 V HN 1.549 nan 8.190 nan 0.000 0.426 41 G N 1.836 110.793 108.800 0.261 0.000 2.353 41 G HA2 0.506 4.466 3.960 -0.000 0.000 0.239 41 G HA3 0.506 4.466 3.960 -0.000 0.000 0.239 41 G C 0.556 175.575 174.900 0.197 0.000 1.295 41 G CA 0.163 45.413 45.100 0.250 0.000 0.884 41 G HN 1.975 nan 8.290 nan 0.000 0.537 42 A N 1.198 124.111 122.820 0.154 0.000 2.635 42 A HA 0.774 5.094 4.320 -0.000 0.000 0.279 42 A C 0.777 178.388 177.584 0.044 0.000 1.122 42 A CA 0.830 52.965 52.037 0.163 0.000 0.965 42 A CB 0.160 19.217 19.000 0.095 0.000 1.221 42 A HN 1.723 nan 8.150 nan 0.000 0.566 43 A N 0.464 123.164 122.820 -0.200 0.000 2.566 43 A HA 0.778 5.098 4.320 -0.000 0.000 0.292 43 A C -2.986 173.994 177.584 -1.007 0.000 1.112 43 A CA -1.674 50.067 52.037 -0.494 0.000 0.707 43 A CB 0.900 19.775 19.000 -0.209 0.000 1.302 43 A HN -0.015 nan 8.150 nan 0.000 0.409 44 P HA 0.006 nan 4.420 nan 0.000 0.235 44 P C -0.449 176.633 177.300 -0.363 0.000 1.765 44 P CA 0.285 62.904 63.100 -0.801 0.000 1.034 44 P CB -0.692 30.746 31.700 -0.437 0.000 1.984 45 H N 3.040 121.871 119.070 -0.398 0.000 2.848 45 H HA 0.086 4.642 4.556 -0.000 0.000 0.341 45 H C -1.390 173.786 175.328 -0.254 0.000 1.060 45 H CA -1.218 54.655 56.048 -0.292 0.000 1.444 45 H CB 0.900 30.494 29.762 -0.280 0.000 1.446 45 H HN 0.037 nan 8.280 nan 0.000 0.583 46 P HA -0.180 nan 4.420 nan 0.000 0.216 46 P C 1.124 178.523 177.300 0.166 0.000 1.150 46 P CA 1.172 64.188 63.100 -0.140 0.000 0.843 46 P CB 0.028 31.573 31.700 -0.259 0.000 0.787 47 F N -1.471 118.577 119.950 0.163 0.000 2.558 47 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 47 F C 1.285 176.959 175.800 -0.210 0.000 1.119 47 F CA -0.251 57.738 58.000 -0.018 0.000 1.451 47 F CB -1.322 37.680 39.000 0.003 0.000 1.091 47 F HN -0.120 nan 8.300 nan 0.000 0.563 48 L N -0.235 120.965 121.223 -0.037 0.000 2.305 48 L HA 0.142 4.481 4.340 -0.000 0.000 0.281 48 L C 1.397 178.216 176.870 -0.085 0.000 1.085 48 L CA -0.359 54.382 54.840 -0.164 0.000 0.813 48 L CB 0.856 42.761 42.059 -0.256 0.000 1.157 48 L HN -0.007 nan 8.230 nan 0.000 0.436 49 H N 2.120 121.132 119.070 -0.098 0.000 2.462 49 H HA 0.037 4.593 4.556 -0.000 0.000 0.292 49 H C 0.203 175.516 175.328 -0.025 0.000 1.049 49 H CA 0.800 56.812 56.048 -0.060 0.000 1.334 49 H CB 0.187 29.895 29.762 -0.090 0.000 1.404 49 H HN 0.510 nan 8.280 nan 0.000 0.544 50 R N -1.552 119.015 120.500 0.111 0.000 2.752 50 R HA 0.353 4.693 4.340 -0.000 0.000 0.277 50 R C -1.829 174.549 176.300 0.130 0.000 1.024 50 R CA -1.114 55.010 56.100 0.040 0.000 0.866 50 R CB 1.433 31.704 30.300 -0.048 0.000 1.278 50 R HN 0.105 nan 8.270 nan 0.000 0.473 51 Y N -2.603 117.683 120.300 -0.023 0.000 2.624 51 Y HA 0.474 5.024 4.550 -0.000 0.000 0.334 51 Y C -1.554 174.390 175.900 0.074 0.000 1.155 51 Y CA -1.669 56.429 58.100 -0.003 0.000 1.046 51 Y CB 0.439 38.876 38.460 -0.038 0.000 1.316 51 Y HN 0.594 nan 8.280 nan 0.000 0.457 52 Y N 2.998 123.339 120.300 0.068 0.000 2.569 52 Y HA 0.282 4.832 4.550 -0.000 0.000 0.332 52 Y C -0.412 175.496 175.900 0.013 0.000 1.120 52 Y CA -0.569 57.527 58.100 -0.007 0.000 1.416 52 Y CB 0.714 39.164 38.460 -0.017 0.000 1.210 52 Y HN 0.700 nan 8.280 nan 0.000 0.528 53 Q N 7.416 127.158 119.800 -0.095 0.000 2.509 53 Q HA 0.260 4.600 4.340 -0.000 0.000 0.236 53 Q C 0.958 176.700 176.000 -0.431 0.000 1.073 53 Q CA -0.431 55.234 55.803 -0.229 0.000 0.867 53 Q CB 0.903 29.550 28.738 -0.152 0.000 1.181 53 Q HN 0.803 nan 8.270 nan 0.000 0.526 54 R N 1.115 121.152 120.500 -0.770 0.000 2.127 54 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 54 R C 2.122 178.145 176.300 -0.461 0.000 1.134 54 R CA 1.492 57.060 56.100 -0.886 0.000 0.975 54 R CB 0.075 29.622 30.300 -1.255 0.000 0.865 54 R HN 0.607 nan 8.270 nan 0.000 0.447 55 Q N 0.950 120.568 119.800 -0.304 0.000 2.364 55 Q HA -0.146 4.194 4.340 -0.000 0.000 0.209 55 Q C 1.512 177.459 176.000 -0.088 0.000 0.977 55 Q CA 1.404 57.113 55.803 -0.156 0.000 0.885 55 Q CB -0.097 28.576 28.738 -0.109 0.000 0.941 55 Q HN 0.443 nan 8.270 nan 0.000 0.464 56 L N 0.835 122.003 121.223 -0.092 0.000 2.592 56 L HA 0.226 4.566 4.340 -0.000 0.000 0.227 56 L C 0.888 177.764 176.870 0.010 0.000 1.127 56 L CA -0.156 54.664 54.840 -0.034 0.000 0.884 56 L CB 0.387 42.425 42.059 -0.035 0.000 1.065 56 L HN -0.002 nan 8.230 nan 0.000 0.457 57 S N -0.383 115.330 115.700 0.022 0.000 2.438 57 S HA 0.181 4.651 4.470 -0.000 0.000 0.316 57 S C 1.214 175.893 174.600 0.131 0.000 1.084 57 S CA -0.482 57.782 58.200 0.107 0.000 1.107 57 S CB 1.217 64.539 63.200 0.203 0.000 0.981 57 S HN 0.314 nan 8.310 nan 0.000 0.466 58 S N 3.027 118.789 115.700 0.103 0.000 2.453 58 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 58 S C 1.438 176.101 174.600 0.106 0.000 1.005 58 S CA 1.100 59.355 58.200 0.092 0.000 0.949 58 S CB -0.709 62.528 63.200 0.062 0.000 0.774 58 S HN 0.833 nan 8.310 nan 0.000 0.510 59 T N -2.009 112.622 114.554 0.128 0.000 3.086 59 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 59 T C 0.234 175.020 174.700 0.144 0.000 1.074 59 T CA -0.582 61.586 62.100 0.113 0.000 0.988 59 T CB -0.714 68.214 68.868 0.100 0.000 0.988 59 T HN 0.452 nan 8.240 nan 0.000 0.530 60 Y N 3.047 123.399 120.300 0.087 0.000 2.497 60 Y HA 0.429 4.979 4.550 -0.000 0.000 0.334 60 Y C 0.090 176.033 175.900 0.071 0.000 1.199 60 Y CA -0.992 57.170 58.100 0.102 0.000 1.425 60 Y CB 0.461 38.968 38.460 0.079 0.000 1.291 60 Y HN 0.044 nan 8.280 nan 0.000 0.562 61 R N 4.682 124.623 120.500 -0.932 0.000 2.538 61 R HA 0.173 4.513 4.340 -0.000 0.000 0.292 61 R C -1.620 174.148 176.300 -0.887 0.000 1.008 61 R CA -1.027 54.637 56.100 -0.726 0.000 0.896 61 R CB 1.363 31.496 30.300 -0.279 0.000 1.187 61 R HN 0.658 nan 8.270 nan 0.000 0.440 62 D N 2.945 122.970 120.400 -0.625 0.000 2.304 62 D HA 0.100 4.740 4.640 -0.000 0.000 0.250 62 D C 0.626 176.872 176.300 -0.089 0.000 1.107 62 D CA -0.036 53.831 54.000 -0.222 0.000 0.885 62 D CB 1.317 42.128 40.800 0.017 0.000 1.192 62 D HN 0.491 nan 8.370 nan 0.000 0.436 63 L N 3.274 124.491 121.223 -0.009 0.000 2.607 63 L HA 0.190 4.530 4.340 -0.000 0.000 0.228 63 L C 0.872 177.761 176.870 0.031 0.000 1.123 63 L CA -0.102 54.745 54.840 0.012 0.000 0.890 63 L CB 0.014 42.095 42.059 0.037 0.000 1.103 63 L HN 0.431 nan 8.230 nan 0.000 0.468 64 R N 1.136 121.664 120.500 0.047 0.000 3.322 64 R HA -0.191 4.149 4.340 -0.000 0.000 0.253 64 R C -0.702 175.627 176.300 0.048 0.000 0.987 64 R CA 0.719 56.848 56.100 0.049 0.000 0.666 64 R CB -1.662 28.658 30.300 0.033 0.000 1.072 64 R HN 0.361 nan 8.270 nan 0.000 0.447 65 K N -0.970 119.467 120.400 0.061 0.000 2.523 65 K HA 0.538 4.857 4.320 -0.000 0.000 0.257 65 K C 0.063 176.708 176.600 0.074 0.000 0.932 65 K CA -0.336 55.986 56.287 0.057 0.000 0.812 65 K CB 2.336 34.868 32.500 0.052 0.000 1.326 65 K HN 0.147 nan 8.250 nan 0.000 0.433 66 G N 0.192 109.032 108.800 0.066 0.000 2.552 66 G HA2 0.691 4.651 3.960 -0.000 0.000 0.324 66 G HA3 0.691 4.651 3.960 -0.000 0.000 0.324 66 G C -1.394 173.549 174.900 0.071 0.000 1.217 66 G CA -0.642 44.507 45.100 0.081 0.000 0.989 66 G HN 0.343 nan 8.290 nan 0.000 0.490 67 V N -0.165 119.792 119.914 0.072 0.000 2.752 67 V HA 0.615 4.735 4.120 -0.000 0.000 0.302 67 V C -2.193 173.847 176.094 -0.089 0.000 1.133 67 V CA -0.916 61.385 62.300 0.000 0.000 0.919 67 V CB 1.599 33.430 31.823 0.015 0.000 1.026 67 V HN 0.810 nan 8.190 nan 0.000 0.429 68 Y N 5.883 126.026 120.300 -0.261 0.000 2.328 68 Y HA 0.750 5.299 4.550 -0.000 0.000 0.336 68 Y C -0.732 174.870 175.900 -0.497 0.000 0.960 68 Y CA -0.665 57.238 58.100 -0.328 0.000 1.134 68 Y CB 2.020 40.368 38.460 -0.187 0.000 1.166 68 Y HN 0.476 nan 8.280 nan 0.000 0.464 69 V N 9.502 128.813 119.914 -1.004 0.000 2.304 69 V HA 0.379 4.499 4.120 -0.000 0.000 0.278 69 V C -2.358 173.210 176.094 -0.875 0.000 1.018 69 V CA -1.693 60.008 62.300 -0.998 0.000 0.814 69 V CB 0.985 31.822 31.823 -1.645 0.000 1.021 69 V HN 0.650 nan 8.190 nan 0.000 0.440 70 P HA 0.446 nan 4.420 nan 0.000 0.288 70 P C -1.418 175.683 177.300 -0.331 0.000 1.267 70 P CA -0.296 62.667 63.100 -0.228 0.000 0.815 70 P CB 1.486 33.265 31.700 0.131 0.000 0.989 71 Y N -0.621 119.664 120.300 -0.025 0.000 2.675 71 Y HA 0.249 4.799 4.550 -0.000 0.000 0.328 71 Y C 2.327 178.249 175.900 0.037 0.000 1.092 71 Y CA -0.331 57.781 58.100 0.021 0.000 1.190 71 Y CB 0.234 38.727 38.460 0.054 0.000 1.350 71 Y HN 0.195 nan 8.280 nan 0.000 0.525 72 T N -0.157 114.536 114.554 0.233 0.000 2.822 72 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 72 T C 1.135 175.909 174.700 0.124 0.000 1.064 72 T CA 1.731 63.913 62.100 0.137 0.000 1.131 72 T CB -0.068 68.866 68.868 0.111 0.000 0.858 72 T HN 0.476 nan 8.240 nan 0.000 0.483 73 Q N -1.363 118.527 119.800 0.151 0.000 2.536 73 Q HA 0.301 4.641 4.340 -0.000 0.000 0.212 73 Q C 1.407 177.488 176.000 0.136 0.000 0.743 73 Q CA 0.561 56.435 55.803 0.118 0.000 0.929 73 Q CB 0.104 28.896 28.738 0.089 0.000 1.313 73 Q HN 0.466 nan 8.270 nan 0.000 0.524 74 G N 1.557 110.450 108.800 0.156 0.000 2.574 74 G HA2 0.503 4.463 3.960 -0.000 0.000 0.248 74 G HA3 0.503 4.463 3.960 -0.000 0.000 0.248 74 G C -0.643 174.416 174.900 0.266 0.000 1.422 74 G CA 0.259 45.453 45.100 0.158 0.000 1.051 74 G HN 0.167 nan 8.290 nan 0.000 0.560 75 K N -2.336 118.224 120.400 0.268 0.000 3.191 75 K HA 0.258 4.578 4.320 -0.000 0.000 0.325 75 K C -1.664 174.955 176.600 0.031 0.000 1.105 75 K CA -0.897 55.514 56.287 0.207 0.000 0.843 75 K CB 0.142 32.526 32.500 -0.194 0.000 1.452 75 K HN 1.109 nan 8.250 nan 0.000 0.393 76 W N 0.535 121.646 121.300 -0.315 0.000 3.127 76 W HA 0.796 5.456 4.660 -0.000 0.000 0.330 76 W C -1.536 174.719 176.519 -0.440 0.000 1.187 76 W CA -0.447 56.624 57.345 -0.458 0.000 1.198 76 W CB 1.646 30.598 29.460 -0.847 0.000 1.408 76 W HN 0.932 nan 8.180 nan 0.000 0.529 77 E N 1.361 121.596 120.200 0.058 0.000 2.314 77 E HA 0.664 5.014 4.350 -0.000 0.000 0.272 77 E C -0.823 175.936 176.600 0.266 0.000 0.884 77 E CA -0.565 55.840 56.400 0.008 0.000 0.753 77 E CB 2.483 32.158 29.700 -0.041 0.000 1.213 77 E HN 0.806 nan 8.360 nan 0.000 0.432 78 G N 2.188 111.160 108.800 0.286 0.000 2.687 78 G HA2 0.380 4.340 3.960 -0.000 0.000 0.291 78 G HA3 0.380 4.340 3.960 -0.000 0.000 0.291 78 G C -1.415 173.604 174.900 0.198 0.000 1.420 78 G CA -0.700 44.559 45.100 0.265 0.000 0.796 78 G HN 0.488 nan 8.290 nan 0.000 0.485 79 E N 0.069 120.370 120.200 0.169 0.000 2.158 79 E HA 0.438 4.788 4.350 -0.000 0.000 0.271 79 E C -0.437 176.269 176.600 0.176 0.000 0.911 79 E CA -0.470 56.021 56.400 0.151 0.000 0.767 79 E CB 2.397 32.173 29.700 0.127 0.000 1.120 79 E HN 0.255 nan 8.360 nan 0.000 0.405 80 L N 2.276 123.596 121.223 0.162 0.000 2.371 80 L HA 0.620 4.960 4.340 -0.000 0.000 0.272 80 L C 0.721 177.690 176.870 0.165 0.000 1.124 80 L CA -0.114 54.823 54.840 0.162 0.000 0.816 80 L CB 0.874 43.011 42.059 0.130 0.000 1.129 80 L HN 0.682 nan 8.230 nan 0.000 0.448 81 G N 0.477 109.383 108.800 0.177 0.000 2.606 81 G HA2 0.630 4.590 3.960 -0.000 0.000 0.300 81 G HA3 0.630 4.590 3.960 -0.000 0.000 0.300 81 G C -1.273 173.695 174.900 0.114 0.000 1.360 81 G CA -0.141 45.032 45.100 0.121 0.000 0.783 81 G HN 0.579 nan 8.290 nan 0.000 0.484 82 T N -2.043 112.531 114.554 0.034 0.000 2.903 82 T HA 0.771 5.121 4.350 -0.000 0.000 0.299 82 T C -1.539 173.231 174.700 0.117 0.000 1.093 82 T CA -0.628 61.525 62.100 0.088 0.000 1.002 82 T CB 2.959 71.850 68.868 0.039 0.000 1.127 82 T HN 0.658 nan 8.240 nan 0.000 0.488 83 D N 0.001 120.501 120.400 0.166 0.000 2.692 83 D HA 0.312 4.952 4.640 -0.000 0.000 0.290 83 D C -1.052 175.339 176.300 0.150 0.000 1.281 83 D CA -0.640 53.474 54.000 0.189 0.000 0.804 83 D CB 1.810 42.794 40.800 0.306 0.000 1.331 83 D HN 0.680 nan 8.370 nan 0.000 0.432 84 L N 1.260 122.561 121.223 0.130 0.000 2.319 84 L HA 0.463 4.803 4.340 -0.000 0.000 0.280 84 L C -0.145 176.792 176.870 0.110 0.000 1.099 84 L CA -0.563 54.338 54.840 0.101 0.000 0.828 84 L CB 1.121 43.226 42.059 0.076 0.000 1.150 84 L HN 0.075 nan 8.230 nan 0.000 0.442 85 V N 2.296 122.286 119.914 0.127 0.000 2.680 85 V HA 0.617 4.737 4.120 -0.000 0.000 0.309 85 V C -0.178 175.977 176.094 0.103 0.000 1.052 85 V CA -0.463 61.915 62.300 0.130 0.000 0.908 85 V CB 2.012 33.958 31.823 0.204 0.000 1.001 85 V HN 0.819 nan 8.190 nan 0.000 0.431 86 S N 3.049 118.777 115.700 0.045 0.000 2.588 86 S HA 0.766 5.236 4.470 -0.000 0.000 0.275 86 S C -1.356 173.235 174.600 -0.014 0.000 1.130 86 S CA -0.574 57.644 58.200 0.030 0.000 0.855 86 S CB 1.582 64.790 63.200 0.015 0.000 1.116 86 S HN 0.560 nan 8.310 nan 0.000 0.472 87 I N 4.057 124.624 120.570 -0.005 0.000 2.464 87 I HA 0.315 4.485 4.170 -0.000 0.000 0.277 87 I C -1.922 174.171 176.117 -0.041 0.000 1.040 87 I CA -2.202 59.082 61.300 -0.028 0.000 1.153 87 I CB 1.838 39.837 38.000 -0.002 0.000 1.274 87 I HN 0.471 nan 8.210 nan 0.000 0.469 88 P HA -0.221 nan 4.420 nan 0.000 0.219 88 P C 0.546 177.676 177.300 -0.284 0.000 1.161 88 P CA 1.664 64.616 63.100 -0.246 0.000 0.909 88 P CB 0.026 31.494 31.700 -0.387 0.000 0.793 89 H N -1.094 117.999 119.070 0.038 0.000 2.540 89 H HA 0.535 5.090 4.556 -0.000 0.000 0.264 89 H C 1.025 176.386 175.328 0.055 0.000 1.427 89 H CA 0.176 56.252 56.048 0.047 0.000 1.103 89 H CB -0.398 29.390 29.762 0.043 0.000 1.572 89 H HN 0.144 nan 8.280 nan 0.000 0.511 90 G N 0.788 109.657 108.800 0.116 0.000 2.947 90 G HA2 0.279 4.239 3.960 -0.000 0.000 0.293 90 G HA3 0.279 4.239 3.960 -0.000 0.000 0.293 90 G C -2.714 172.251 174.900 0.108 0.000 1.243 90 G CA -1.186 43.981 45.100 0.110 0.000 0.802 90 G HN -0.048 nan 8.290 nan 0.000 0.560 91 P HA 0.092 nan 4.420 nan 0.000 0.269 91 P C -0.700 176.638 177.300 0.064 0.000 1.209 91 P CA -0.058 63.101 63.100 0.099 0.000 0.776 91 P CB 0.816 32.565 31.700 0.080 0.000 0.876 92 N N 2.271 121.007 118.700 0.061 0.000 3.050 92 N HA 0.252 4.992 4.740 -0.000 0.000 0.289 92 N C -0.437 175.089 175.510 0.026 0.000 1.209 92 N CA -0.210 52.863 53.050 0.039 0.000 1.154 92 N CB -0.794 37.717 38.487 0.040 0.000 1.444 92 N HN 0.247 nan 8.380 nan 0.000 0.529 93 V N -1.489 118.435 119.914 0.016 0.000 3.232 93 V HA 0.729 4.849 4.120 -0.000 0.000 0.303 93 V C -0.460 175.633 176.094 -0.001 0.000 1.311 93 V CA -0.862 61.437 62.300 -0.002 0.000 1.061 93 V CB 1.844 33.652 31.823 -0.026 0.000 1.085 93 V HN 0.142 nan 8.190 nan 0.000 0.447 94 T N 1.494 116.041 114.554 -0.011 0.000 2.971 94 T HA 0.761 5.111 4.350 -0.000 0.000 0.304 94 T C -0.618 174.072 174.700 -0.017 0.000 1.038 94 T CA -0.189 61.913 62.100 0.004 0.000 1.007 94 T CB 1.460 70.336 68.868 0.013 0.000 1.055 94 T HN 1.756 nan 8.240 nan 0.000 0.451 95 V N 1.062 120.972 119.914 -0.008 0.000 3.074 95 V HA 0.780 4.900 4.120 -0.000 0.000 0.314 95 V C -0.492 175.607 176.094 0.010 0.000 1.117 95 V CA -1.555 60.717 62.300 -0.046 0.000 1.014 95 V CB 2.072 33.800 31.823 -0.158 0.000 1.057 95 V HN 0.860 nan 8.190 nan 0.000 0.438 96 R N 1.896 122.393 120.500 -0.005 0.000 2.207 96 R HA 0.801 5.141 4.340 -0.000 0.000 0.334 96 R C -0.343 175.982 176.300 0.043 0.000 1.013 96 R CA 0.287 56.410 56.100 0.037 0.000 0.858 96 R CB 0.840 31.152 30.300 0.020 0.000 1.094 96 R HN 1.271 nan 8.270 nan 0.000 0.457 97 A N 4.032 126.926 122.820 0.124 0.000 2.430 97 A HA 0.459 4.779 4.320 -0.000 0.000 0.300 97 A C -0.948 176.769 177.584 0.221 0.000 1.124 97 A CA -1.087 51.052 52.037 0.171 0.000 0.766 97 A CB 1.240 20.425 19.000 0.309 0.000 1.328 97 A HN 0.783 nan 8.150 nan 0.000 0.424 98 N N 0.068 118.899 118.700 0.218 0.000 2.479 98 N HA 0.419 5.159 4.740 -0.000 0.000 0.257 98 N C -0.894 174.784 175.510 0.280 0.000 1.232 98 N CA 0.612 53.786 53.050 0.207 0.000 0.920 98 N CB 0.661 39.254 38.487 0.176 0.000 1.105 98 N HN 0.512 nan 8.380 nan 0.000 0.444 99 I N 0.614 121.297 120.570 0.190 0.000 2.586 99 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 99 I C -0.597 175.563 176.117 0.071 0.000 1.147 99 I CA -0.898 60.432 61.300 0.052 0.000 1.047 99 I CB 1.924 39.917 38.000 -0.012 0.000 1.244 99 I HN 0.379 nan 8.210 nan 0.000 0.429 100 A N 5.031 127.845 122.820 -0.010 0.000 2.279 100 A HA 0.767 5.087 4.320 -0.000 0.000 0.306 100 A C 0.300 177.885 177.584 0.002 0.000 1.300 100 A CA -0.392 51.687 52.037 0.070 0.000 0.925 100 A CB 0.527 19.616 19.000 0.149 0.000 1.152 100 A HN 0.800 nan 8.150 nan 0.000 0.544 101 A N 4.090 126.981 122.820 0.118 0.000 2.376 101 A HA 0.519 4.839 4.320 -0.000 0.000 0.298 101 A C 0.147 177.791 177.584 0.101 0.000 1.271 101 A CA -0.317 51.796 52.037 0.127 0.000 0.926 101 A CB -0.498 18.580 19.000 0.130 0.000 1.141 101 A HN 0.769 nan 8.150 nan 0.000 0.539 102 I N 3.514 124.124 120.570 0.066 0.000 2.505 102 I HA 0.046 4.216 4.170 -0.000 0.000 0.287 102 I C 1.428 177.628 176.117 0.138 0.000 1.104 102 I CA 0.358 61.722 61.300 0.106 0.000 1.387 102 I CB 0.757 38.801 38.000 0.074 0.000 1.404 102 I HN 0.806 nan 8.210 nan 0.000 0.528 103 T N 1.024 115.655 114.554 0.129 0.000 3.023 103 T HA 0.240 4.590 4.350 -0.000 0.000 0.253 103 T C 0.295 175.055 174.700 0.099 0.000 1.038 103 T CA -0.246 61.908 62.100 0.090 0.000 0.962 103 T CB 0.353 69.262 68.868 0.068 0.000 1.018 103 T HN 0.666 nan 8.240 nan 0.000 0.521 104 E N 0.682 120.959 120.200 0.129 0.000 2.422 104 E HA 0.480 4.830 4.350 -0.000 0.000 0.289 104 E C -1.630 175.039 176.600 0.114 0.000 0.985 104 E CA -0.489 55.983 56.400 0.119 0.000 0.812 104 E CB 1.784 31.536 29.700 0.087 0.000 1.226 104 E HN 0.335 nan 8.360 nan 0.000 0.419 105 S N 2.558 118.337 115.700 0.132 0.000 2.615 105 S HA 0.662 5.132 4.470 -0.000 0.000 0.269 105 S C -1.574 173.096 174.600 0.117 0.000 1.161 105 S CA -0.973 57.281 58.200 0.090 0.000 0.817 105 S CB 1.958 65.180 63.200 0.038 0.000 1.131 105 S HN 0.485 nan 8.310 nan 0.000 0.467 106 D N -0.284 120.182 120.400 0.109 0.000 2.966 106 D HA 0.444 5.083 4.640 -0.000 0.000 0.222 106 D C -0.944 175.433 176.300 0.128 0.000 1.292 106 D CA -0.444 53.628 54.000 0.119 0.000 0.907 106 D CB 1.129 41.988 40.800 0.098 0.000 1.621 106 D HN 0.744 nan 8.370 nan 0.000 0.557 107 K N 1.807 122.286 120.400 0.133 0.000 3.088 107 K HA -0.263 4.057 4.320 -0.000 0.000 0.273 107 K C 0.126 176.772 176.600 0.077 0.000 1.111 107 K CA 0.727 57.078 56.287 0.108 0.000 0.803 107 K CB -1.153 31.394 32.500 0.078 0.000 1.226 107 K HN 0.443 nan 8.250 nan 0.000 0.485 108 F N 0.387 120.274 119.950 -0.104 0.000 2.287 108 F HA 0.249 4.776 4.527 -0.000 0.000 0.276 108 F C 0.687 176.406 175.800 -0.135 0.000 1.047 108 F CA 0.047 57.918 58.000 -0.215 0.000 1.194 108 F CB 0.199 38.977 39.000 -0.371 0.000 1.118 108 F HN -0.112 nan 8.300 nan 0.000 0.556 109 F N 2.087 121.955 119.950 -0.137 0.000 2.506 109 F HA 0.254 4.781 4.527 -0.000 0.000 0.351 109 F C 0.252 175.921 175.800 -0.218 0.000 1.136 109 F CA -0.390 57.352 58.000 -0.429 0.000 1.298 109 F CB -0.068 38.679 39.000 -0.420 0.000 1.145 109 F HN -0.199 nan 8.300 nan 0.000 0.593 110 I N 2.584 123.007 120.570 -0.246 0.000 2.354 110 I HA 0.156 4.326 4.170 -0.000 0.000 0.292 110 I C -0.066 175.814 176.117 -0.395 0.000 0.989 110 I CA -0.958 60.219 61.300 -0.205 0.000 1.188 110 I CB 1.265 39.155 38.000 -0.182 0.000 1.342 110 I HN 0.442 nan 8.210 nan 0.000 0.457 111 N N 4.614 122.869 118.700 -0.742 0.000 2.438 111 N HA 0.193 4.933 4.740 -0.000 0.000 0.267 111 N C 0.775 175.941 175.510 -0.574 0.000 1.222 111 N CA 1.453 53.740 53.050 -1.272 0.000 0.930 111 N CB 0.625 38.109 38.487 -1.673 0.000 1.083 111 N HN 0.874 nan 8.380 nan 0.000 0.476 112 G N 1.493 110.042 108.800 -0.418 0.000 2.195 112 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.224 112 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.224 112 G C 0.213 175.031 174.900 -0.137 0.000 0.990 112 G CA 0.316 45.282 45.100 -0.224 0.000 0.639 112 G HN 0.983 nan 8.290 nan 0.000 0.514 113 S N -0.737 114.830 115.700 -0.221 0.000 2.645 113 S HA 0.494 4.964 4.470 -0.000 0.000 0.266 113 S C 0.668 175.167 174.600 -0.169 0.000 1.258 113 S CA 0.358 58.423 58.200 -0.226 0.000 0.990 113 S CB 1.554 64.426 63.200 -0.547 0.000 0.967 113 S HN 0.391 nan 8.310 nan 0.000 0.556 114 N N 0.633 119.209 118.700 -0.206 0.000 2.275 114 N HA 0.176 4.916 4.740 -0.000 0.000 0.236 114 N C -0.687 174.488 175.510 -0.559 0.000 1.154 114 N CA -0.551 52.257 53.050 -0.402 0.000 0.866 114 N CB 0.288 38.583 38.487 -0.320 0.000 1.093 114 N HN 0.792 nan 8.380 nan 0.000 0.515 115 W N -0.068 120.994 121.300 -0.397 0.000 2.781 115 W HA 0.509 5.168 4.660 -0.000 0.000 0.345 115 W C -0.627 175.803 176.519 -0.148 0.000 1.085 115 W CA -0.642 56.474 57.345 -0.383 0.000 1.198 115 W CB 0.698 29.993 29.460 -0.274 0.000 1.423 115 W HN -0.136 nan 8.180 nan 0.000 0.532 116 E N 1.124 121.465 120.200 0.236 0.000 2.601 116 E HA 0.348 4.698 4.350 -0.000 0.000 0.219 116 E C 0.530 177.375 176.600 0.409 0.000 0.964 116 E CA 0.048 56.537 56.400 0.148 0.000 1.050 116 E CB 1.488 31.197 29.700 0.014 0.000 1.068 116 E HN 0.649 nan 8.360 nan 0.000 0.496 117 G N 0.069 109.185 108.800 0.528 0.000 2.606 117 G HA2 0.627 4.587 3.960 -0.000 0.000 0.300 117 G HA3 0.627 4.587 3.960 -0.000 0.000 0.300 117 G C -1.753 173.277 174.900 0.217 0.000 1.360 117 G CA -0.702 44.616 45.100 0.363 0.000 0.783 117 G HN 0.060 nan 8.290 nan 0.000 0.484 118 I N -0.268 120.369 120.570 0.113 0.000 2.569 118 I HA 0.632 4.802 4.170 -0.000 0.000 0.290 118 I C -1.656 174.541 176.117 0.133 0.000 1.088 118 I CA -1.168 60.151 61.300 0.030 0.000 1.047 118 I CB 2.055 40.095 38.000 0.067 0.000 1.237 118 I HN 0.461 nan 8.210 nan 0.000 0.421 119 L N 8.060 129.313 121.223 0.051 0.000 2.283 119 L HA 0.640 4.979 4.340 -0.000 0.000 0.281 119 L C 0.049 176.905 176.870 -0.023 0.000 1.033 119 L CA -0.036 54.807 54.840 0.004 0.000 0.848 119 L CB 0.921 42.842 42.059 -0.230 0.000 1.226 119 L HN 0.637 nan 8.230 nan 0.000 0.429 120 G N 5.204 114.042 108.800 0.063 0.000 2.360 120 G HA2 0.369 4.329 3.960 -0.000 0.000 0.279 120 G HA3 0.369 4.329 3.960 -0.000 0.000 0.279 120 G C 0.445 175.351 174.900 0.010 0.000 1.189 120 G CA -0.399 44.734 45.100 0.054 0.000 0.941 120 G HN 0.743 nan 8.290 nan 0.000 0.445 121 L N 2.006 123.196 121.223 -0.056 0.000 2.607 121 L HA 0.251 4.591 4.340 -0.000 0.000 0.228 121 L C 1.906 178.748 176.870 -0.047 0.000 1.123 121 L CA -0.155 54.615 54.840 -0.118 0.000 0.890 121 L CB -0.061 41.751 42.059 -0.413 0.000 1.103 121 L HN 0.590 nan 8.230 nan 0.000 0.468 122 A N -0.772 121.993 122.820 -0.091 0.000 2.260 122 A HA 0.356 4.676 4.320 -0.000 0.000 0.278 122 A C -0.613 176.734 177.584 -0.394 0.000 1.269 122 A CA -0.106 51.692 52.037 -0.398 0.000 0.824 122 A CB 0.015 18.870 19.000 -0.241 0.000 1.238 122 A HN 0.097 nan 8.150 nan 0.000 0.507 123 Y N -1.656 118.554 120.300 -0.150 0.000 2.326 123 Y HA 0.418 4.968 4.550 -0.000 0.000 0.324 123 Y C 1.673 177.573 175.900 -0.000 0.000 1.291 123 Y CA 0.238 58.317 58.100 -0.035 0.000 1.348 123 Y CB 0.698 39.146 38.460 -0.021 0.000 1.294 123 Y HN 0.667 nan 8.280 nan 0.000 0.525 124 A N 0.608 123.557 122.820 0.214 0.000 1.986 124 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 124 A C 2.014 179.658 177.584 0.100 0.000 1.171 124 A CA 1.964 54.078 52.037 0.129 0.000 0.640 124 A CB -0.863 18.206 19.000 0.114 0.000 0.811 124 A HN 0.964 nan 8.150 nan 0.000 0.451 125 E N 0.134 120.405 120.200 0.118 0.000 2.187 125 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 125 E C 1.474 178.120 176.600 0.077 0.000 1.004 125 E CA 1.622 58.077 56.400 0.091 0.000 0.813 125 E CB -0.279 29.490 29.700 0.115 0.000 0.736 125 E HN 0.848 nan 8.360 nan 0.000 0.468 126 I N -2.818 117.777 120.570 0.040 0.000 3.941 126 I HA 0.427 4.597 4.170 -0.000 0.000 0.335 126 I C 0.482 176.586 176.117 -0.021 0.000 1.402 126 I CA -0.625 60.649 61.300 -0.043 0.000 1.112 126 I CB 0.440 38.269 38.000 -0.285 0.000 1.043 126 I HN -0.077 nan 8.210 nan 0.000 0.395 127 A N 2.001 124.837 122.820 0.027 0.000 2.386 127 A HA 0.614 4.934 4.320 -0.000 0.000 0.248 127 A C 0.091 177.697 177.584 0.037 0.000 1.082 127 A CA -0.288 51.781 52.037 0.053 0.000 0.789 127 A CB 0.414 19.461 19.000 0.080 0.000 1.025 127 A HN 0.369 nan 8.150 nan 0.000 0.490 128 R N 1.682 122.209 120.500 0.046 0.000 2.589 128 R HA 0.377 4.717 4.340 -0.000 0.000 0.293 128 R C -2.215 174.106 176.300 0.036 0.000 0.963 128 R CA -2.300 53.800 56.100 -0.000 0.000 0.905 128 R CB 0.989 31.235 30.300 -0.090 0.000 1.144 128 R HN 0.559 nan 8.270 nan 0.000 0.459 129 P HA -0.073 nan 4.420 nan 0.000 0.225 129 P C -0.435 176.866 177.300 0.002 0.000 1.156 129 P CA 1.100 64.196 63.100 -0.006 0.000 0.787 129 P CB 0.605 32.306 31.700 0.002 0.000 0.802 130 D N -0.893 119.518 120.400 0.019 0.000 2.665 130 D HA -0.006 4.634 4.640 -0.000 0.000 0.287 130 D C -0.626 175.693 176.300 0.033 0.000 1.266 130 D CA -0.437 53.575 54.000 0.020 0.000 0.830 130 D CB 0.243 41.052 40.800 0.015 0.000 1.356 130 D HN -0.239 nan 8.370 nan 0.000 0.437 131 D N -0.839 119.580 120.400 0.031 0.000 2.407 131 D HA -0.132 4.508 4.640 -0.000 0.000 0.234 131 D C 1.451 177.776 176.300 0.043 0.000 1.029 131 D CA 0.811 54.836 54.000 0.041 0.000 0.937 131 D CB -0.197 40.623 40.800 0.034 0.000 0.882 131 D HN 0.287 nan 8.370 nan 0.000 0.531 132 S N -0.777 114.945 115.700 0.038 0.000 2.501 132 S HA 0.013 4.483 4.470 -0.000 0.000 0.220 132 S C 0.764 175.393 174.600 0.048 0.000 0.997 132 S CA -0.603 57.619 58.200 0.037 0.000 0.919 132 S CB -0.323 62.894 63.200 0.029 0.000 0.778 132 S HN 0.231 nan 8.310 nan 0.000 0.523 133 L N 3.470 124.729 121.223 0.060 0.000 2.334 133 L HA 0.380 4.720 4.340 -0.000 0.000 0.286 133 L C 0.169 177.092 176.870 0.089 0.000 1.108 133 L CA -0.267 54.620 54.840 0.078 0.000 0.875 133 L CB 0.090 42.205 42.059 0.093 0.000 1.246 133 L HN 0.296 nan 8.230 nan 0.000 0.439 134 E N 6.618 126.866 120.200 0.080 0.000 2.498 134 E HA 0.059 4.409 4.350 -0.000 0.000 0.252 134 E C -2.104 174.558 176.600 0.103 0.000 1.025 134 E CA -1.341 55.106 56.400 0.078 0.000 0.938 134 E CB 0.504 30.234 29.700 0.050 0.000 0.947 134 E HN 0.440 nan 8.360 nan 0.000 0.478 135 P HA -0.082 nan 4.420 nan 0.000 0.269 135 P C -0.043 177.340 177.300 0.139 0.000 1.217 135 P CA -0.063 63.124 63.100 0.146 0.000 0.783 135 P CB 0.360 32.137 31.700 0.127 0.000 0.898 136 F N 2.120 122.090 119.950 0.032 0.000 2.069 136 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 136 F C 1.987 177.755 175.800 -0.054 0.000 1.113 136 F CA 1.504 59.471 58.000 -0.055 0.000 1.214 136 F CB -0.776 38.092 39.000 -0.219 0.000 0.978 136 F HN 0.204 nan 8.300 nan 0.000 0.474 137 F N 1.451 121.311 119.950 -0.150 0.000 2.161 137 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 137 F C 2.370 178.042 175.800 -0.213 0.000 1.089 137 F CA 2.101 59.958 58.000 -0.239 0.000 1.282 137 F CB -0.636 38.329 39.000 -0.059 0.000 1.010 137 F HN 0.067 nan 8.300 nan 0.000 0.485 138 D N -0.804 119.596 120.400 -0.001 0.000 2.117 138 D HA -0.151 4.488 4.640 -0.000 0.000 0.197 138 D C 2.352 178.555 176.300 -0.162 0.000 0.987 138 D CA 1.703 55.696 54.000 -0.012 0.000 0.829 138 D CB -0.165 40.675 40.800 0.067 0.000 0.961 138 D HN 0.256 nan 8.370 nan 0.000 0.460 139 S N 1.000 116.561 115.700 -0.232 0.000 2.382 139 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 139 S C 1.958 176.322 174.600 -0.392 0.000 1.027 139 S CA 0.371 58.414 58.200 -0.261 0.000 0.991 139 S CB -0.233 62.828 63.200 -0.231 0.000 0.823 139 S HN 0.167 nan 8.310 nan 0.000 0.469 140 L N 1.869 122.693 121.223 -0.665 0.000 2.017 140 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 140 L C 2.159 178.734 176.870 -0.491 0.000 1.073 140 L CA 1.633 56.053 54.840 -0.699 0.000 0.745 140 L CB -0.613 40.812 42.059 -1.055 0.000 0.894 140 L HN 0.126 nan 8.230 nan 0.000 0.432 141 V N -0.117 119.508 119.914 -0.482 0.000 2.379 141 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 141 V C 2.613 178.601 176.094 -0.176 0.000 1.044 141 V CA 1.964 64.091 62.300 -0.288 0.000 1.036 141 V CB -0.668 31.045 31.823 -0.183 0.000 0.664 141 V HN 0.547 nan 8.190 nan 0.000 0.453 142 K N -0.114 120.191 120.400 -0.159 0.000 2.147 142 K HA -0.197 4.122 4.320 -0.000 0.000 0.205 142 K C 2.000 178.522 176.600 -0.131 0.000 1.049 142 K CA 1.568 57.790 56.287 -0.108 0.000 0.936 142 K CB -0.024 32.426 32.500 -0.082 0.000 0.722 142 K HN 0.519 nan 8.250 nan 0.000 0.446 143 Q N -0.029 119.666 119.800 -0.175 0.000 2.356 143 Q HA 0.027 4.366 4.340 -0.000 0.000 0.205 143 Q C 0.306 176.173 176.000 -0.222 0.000 0.901 143 Q CA 0.681 56.380 55.803 -0.174 0.000 0.938 143 Q CB 1.115 29.756 28.738 -0.161 0.000 1.081 143 Q HN 0.403 nan 8.270 nan 0.000 0.517 144 T N -3.816 110.587 114.554 -0.251 0.000 2.693 144 T HA 0.259 4.609 4.350 -0.000 0.000 0.278 144 T C 0.208 174.715 174.700 -0.320 0.000 0.994 144 T CA -0.796 61.121 62.100 -0.306 0.000 1.033 144 T CB 0.933 69.683 68.868 -0.197 0.000 1.342 144 T HN -0.008 nan 8.240 nan 0.000 0.538 145 H N -0.688 118.360 119.070 -0.035 0.000 2.520 145 H HA 0.405 4.961 4.556 -0.000 0.000 0.284 145 H C 0.197 175.525 175.328 -0.000 0.000 1.037 145 H CA -0.188 55.852 56.048 -0.012 0.000 1.168 145 H CB -0.086 29.678 29.762 0.003 0.000 1.497 145 H HN 0.253 nan 8.280 nan 0.000 0.547 146 V N 4.142 124.083 119.914 0.045 0.000 2.485 146 V HA 0.025 4.144 4.120 -0.000 0.000 0.287 146 V C -1.754 174.372 176.094 0.053 0.000 1.022 146 V CA -1.064 61.258 62.300 0.037 0.000 1.067 146 V CB 0.665 32.450 31.823 -0.062 0.000 0.967 146 V HN 0.133 nan 8.190 nan 0.000 0.479 147 P HA -0.010 nan 4.420 nan 0.000 0.265 147 P C -0.029 177.382 177.300 0.184 0.000 1.187 147 P CA -0.061 63.119 63.100 0.133 0.000 0.766 147 P CB 0.270 32.056 31.700 0.145 0.000 0.820 148 N N 3.262 122.079 118.700 0.195 0.000 2.971 148 N HA 0.183 4.923 4.740 -0.000 0.000 0.294 148 N C -0.876 174.841 175.510 0.344 0.000 1.210 148 N CA 0.310 53.554 53.050 0.323 0.000 1.157 148 N CB -1.158 37.474 38.487 0.243 0.000 1.450 148 N HN 0.352 nan 8.380 nan 0.000 0.527 149 L N 1.600 123.070 121.223 0.412 0.000 2.672 149 L HA 0.578 4.918 4.340 -0.000 0.000 0.256 149 L C -1.895 175.114 176.870 0.231 0.000 0.946 149 L CA -0.912 54.038 54.840 0.182 0.000 0.889 149 L CB 1.037 43.139 42.059 0.071 0.000 1.441 149 L HN 0.147 nan 8.230 nan 0.000 0.418 150 F N 1.165 121.052 119.950 -0.104 0.000 2.645 150 F HA 0.906 5.433 4.527 -0.000 0.000 0.310 150 F C -1.126 174.585 175.800 -0.148 0.000 1.102 150 F CA -0.368 57.542 58.000 -0.149 0.000 0.952 150 F CB 1.693 40.519 39.000 -0.290 0.000 1.326 150 F HN 0.497 nan 8.300 nan 0.000 0.456 151 S N 1.813 117.492 115.700 -0.035 0.000 2.569 151 S HA 0.876 5.346 4.470 -0.000 0.000 0.280 151 S C -1.590 172.971 174.600 -0.065 0.000 1.111 151 S CA -0.885 57.177 58.200 -0.231 0.000 0.887 151 S CB 2.018 64.903 63.200 -0.525 0.000 1.095 151 S HN 0.871 nan 8.310 nan 0.000 0.476 152 L N 1.455 122.593 121.223 -0.141 0.000 2.385 152 L HA 0.576 4.916 4.340 -0.000 0.000 0.273 152 L C -0.536 176.330 176.870 -0.007 0.000 0.990 152 L CA -0.396 54.426 54.840 -0.030 0.000 0.821 152 L CB 2.131 44.194 42.059 0.007 0.000 1.279 152 L HN 0.790 nan 8.230 nan 0.000 0.412 153 Q N 4.722 124.580 119.800 0.097 0.000 2.454 153 Q HA 0.464 4.804 4.340 -0.000 0.000 0.255 153 Q C -1.627 174.356 176.000 -0.029 0.000 1.034 153 Q CA -0.529 55.368 55.803 0.158 0.000 0.736 153 Q CB 1.189 30.084 28.738 0.261 0.000 1.210 153 Q HN 0.619 nan 8.270 nan 0.000 0.500 154 L N 3.331 124.469 121.223 -0.141 0.000 2.265 154 L HA 0.318 4.658 4.340 -0.000 0.000 0.288 154 L C 0.435 177.261 176.870 -0.073 0.000 1.058 154 L CA -0.629 53.992 54.840 -0.366 0.000 0.809 154 L CB 0.998 42.663 42.059 -0.657 0.000 1.179 154 L HN 0.773 nan 8.230 nan 0.000 0.429 155 c N 1.335 119.969 118.600 0.058 0.000 2.926 155 c HA 0.147 4.717 4.570 -0.000 0.000 0.272 155 c C 1.569 175.742 174.090 0.138 0.000 1.249 155 c CA -0.175 56.214 56.329 0.099 0.000 1.691 155 c CB -0.698 41.858 42.510 0.078 0.000 1.983 155 c HN 1.129 nan 8.230 nan 0.000 0.615 156 G N 1.919 110.879 108.800 0.266 0.000 2.195 156 G HA2 0.241 4.201 3.960 -0.000 0.000 0.256 156 G HA3 0.241 4.201 3.960 -0.000 0.000 0.256 156 G C 0.473 175.418 174.900 0.075 0.000 0.817 156 G CA 0.660 45.870 45.100 0.184 0.000 1.235 156 G HN 1.839 nan 8.290 nan 0.000 0.358 169 S N 1.011 116.689 115.700 -0.036 0.000 2.545 169 S HA 0.577 5.046 4.470 -0.000 0.000 0.275 169 S C 0.214 174.774 174.600 -0.067 0.000 1.299 169 S CA 0.332 58.502 58.200 -0.050 0.000 1.048 169 S CB 0.745 63.926 63.200 -0.032 0.000 0.938 169 S HN 1.565 nan 8.310 nan 0.000 0.496 170 V N 2.290 122.130 119.914 -0.122 0.000 3.019 170 V HA 1.078 5.198 4.120 -0.000 0.000 0.317 170 V C 0.411 176.459 176.094 -0.077 0.000 1.094 170 V CA -0.336 61.896 62.300 -0.113 0.000 1.000 170 V CB 1.284 32.948 31.823 -0.266 0.000 1.060 170 V HN 1.012 nan 8.190 nan 0.000 0.443 171 G N -1.050 107.790 108.800 0.066 0.000 2.708 171 G HA2 0.932 4.892 3.960 -0.000 0.000 0.289 171 G HA3 0.932 4.892 3.960 -0.000 0.000 0.289 171 G C -0.494 174.520 174.900 0.189 0.000 1.416 171 G CA -0.252 44.899 45.100 0.085 0.000 0.829 171 G HN 1.742 nan 8.290 nan 0.000 0.480 172 G N -1.389 107.471 108.800 0.100 0.000 2.340 172 G HA2 0.595 4.555 3.960 -0.000 0.000 0.299 172 G HA3 0.595 4.555 3.960 -0.000 0.000 0.299 172 G C -1.402 173.512 174.900 0.023 0.000 1.291 172 G CA 0.014 45.142 45.100 0.046 0.000 0.841 172 G HN 1.235 nan 8.290 nan 0.000 0.500 173 S N -0.346 115.365 115.700 0.020 0.000 2.547 173 S HA 0.661 5.131 4.470 -0.000 0.000 0.281 173 S C -0.593 174.034 174.600 0.045 0.000 1.118 173 S CA -0.500 57.725 58.200 0.042 0.000 0.947 173 S CB 1.686 64.929 63.200 0.073 0.000 1.053 173 S HN 0.812 nan 8.310 nan 0.000 0.482 174 M N 4.652 124.273 119.600 0.036 0.000 2.043 174 M HA 0.483 4.963 4.480 -0.000 0.000 0.322 174 M C -1.709 174.618 176.300 0.046 0.000 0.962 174 M CA -0.679 54.640 55.300 0.031 0.000 0.927 174 M CB 0.208 32.796 32.600 -0.020 0.000 1.466 174 M HN 0.444 nan 8.290 nan 0.000 0.412 175 I N 6.496 127.093 120.570 0.046 0.000 2.291 175 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 175 I C -0.003 176.087 176.117 -0.045 0.000 1.064 175 I CA -0.411 60.857 61.300 -0.054 0.000 1.269 175 I CB 0.115 38.038 38.000 -0.128 0.000 1.418 175 I HN 0.617 nan 8.210 nan 0.000 0.485 176 I N 5.333 125.900 120.570 -0.005 0.000 2.352 176 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 176 I C 1.334 177.486 176.117 0.058 0.000 1.036 176 I CA 0.198 61.574 61.300 0.126 0.000 1.336 176 I CB 0.545 38.640 38.000 0.157 0.000 1.407 176 I HN 0.885 nan 8.210 nan 0.000 0.497 177 G N 4.398 113.304 108.800 0.177 0.000 2.143 177 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.249 177 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.249 177 G C 0.390 175.287 174.900 -0.006 0.000 0.981 177 G CA 0.087 45.267 45.100 0.133 0.000 0.665 177 G HN 1.244 nan 8.290 nan 0.000 0.528 178 G N -1.406 107.264 108.800 -0.216 0.000 2.427 178 G HA2 0.625 4.585 3.960 -0.000 0.000 0.306 178 G HA3 0.625 4.585 3.960 -0.000 0.000 0.306 178 G C -1.470 173.243 174.900 -0.313 0.000 1.280 178 G CA -0.369 44.547 45.100 -0.306 0.000 0.837 178 G HN 0.796 nan 8.290 nan 0.000 0.482 179 I N 0.549 121.027 120.570 -0.153 0.000 2.545 179 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 179 I C -1.414 174.695 176.117 -0.013 0.000 1.040 179 I CA -0.689 60.607 61.300 -0.008 0.000 1.068 179 I CB 2.543 40.569 38.000 0.044 0.000 1.251 179 I HN 0.388 nan 8.210 nan 0.000 0.424 180 D N 4.995 125.430 120.400 0.058 0.000 2.472 180 D HA 0.178 4.818 4.640 -0.000 0.000 0.234 180 D C 0.949 177.160 176.300 -0.149 0.000 1.088 180 D CA -0.317 53.690 54.000 0.012 0.000 0.882 180 D CB 0.598 41.453 40.800 0.092 0.000 1.037 180 D HN 0.503 nan 8.370 nan 0.000 0.520 181 H N 1.411 120.527 119.070 0.078 0.000 2.518 181 H HA -0.125 4.431 4.556 -0.000 0.000 0.294 181 H C 1.840 176.896 175.328 -0.454 0.000 1.083 181 H CA 1.213 57.137 56.048 -0.207 0.000 1.264 181 H CB -0.006 29.673 29.762 -0.139 0.000 1.370 181 H HN 0.385 nan 8.280 nan 0.000 0.560 182 S N 0.314 115.911 115.700 -0.171 0.000 2.522 182 S HA 0.021 4.491 4.470 -0.000 0.000 0.227 182 S C 1.917 176.388 174.600 -0.216 0.000 0.986 182 S CA 0.023 58.117 58.200 -0.175 0.000 0.929 182 S CB -0.403 62.747 63.200 -0.084 0.000 0.769 182 S HN 0.295 nan 8.310 nan 0.000 0.529 183 L N 0.479 121.519 121.223 -0.304 0.000 2.554 183 L HA 0.266 4.606 4.340 -0.000 0.000 0.226 183 L C 0.495 177.231 176.870 -0.225 0.000 1.137 183 L CA -0.016 54.626 54.840 -0.329 0.000 0.863 183 L CB -0.440 41.266 42.059 -0.590 0.000 0.985 183 L HN 0.605 nan 8.230 nan 0.000 0.451 184 Y N -2.539 117.596 120.300 -0.274 0.000 2.615 184 Y HA 0.666 5.216 4.550 -0.000 0.000 0.341 184 Y C -0.290 175.601 175.900 -0.016 0.000 1.089 184 Y CA -1.442 56.600 58.100 -0.095 0.000 1.049 184 Y CB 0.998 39.443 38.460 -0.025 0.000 1.296 184 Y HN -0.120 nan 8.280 nan 0.000 0.470 185 T N -0.836 113.822 114.554 0.174 0.000 2.924 185 T HA 0.778 5.128 4.350 -0.000 0.000 0.291 185 T C 0.408 175.243 174.700 0.225 0.000 1.045 185 T CA -0.211 61.937 62.100 0.080 0.000 1.015 185 T CB 1.050 69.955 68.868 0.061 0.000 1.103 185 T HN 2.233 nan 8.240 nan 0.000 0.496 186 G N 1.178 110.065 108.800 0.144 0.000 2.598 186 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.244 186 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.244 186 G C -0.031 175.031 174.900 0.269 0.000 1.302 186 G CA -0.122 45.086 45.100 0.180 0.000 0.903 186 G HN 1.495 nan 8.290 nan 0.000 0.575 187 S N -1.320 114.512 115.700 0.220 0.000 2.608 187 S HA 0.710 5.180 4.470 -0.000 0.000 0.291 187 S C 0.395 174.990 174.600 -0.008 0.000 1.146 187 S CA -0.572 57.691 58.200 0.105 0.000 1.043 187 S CB 0.888 64.049 63.200 -0.066 0.000 1.037 187 S HN 0.777 nan 8.310 nan 0.000 0.520 188 L N 3.095 124.166 121.223 -0.252 0.000 2.371 188 L HA 0.413 4.753 4.340 -0.000 0.000 0.272 188 L C -1.051 175.388 176.870 -0.718 0.000 1.124 188 L CA -0.345 54.194 54.840 -0.502 0.000 0.816 188 L CB 0.696 42.353 42.059 -0.669 0.000 1.129 188 L HN 0.706 nan 8.230 nan 0.000 0.448 189 W N 2.342 123.182 121.300 -0.766 0.000 2.656 189 W HA 0.446 5.106 4.660 -0.000 0.000 0.327 189 W C -0.879 175.008 176.519 -1.053 0.000 1.041 189 W CA -0.273 56.492 57.345 -0.967 0.000 1.229 189 W CB 1.143 29.746 29.460 -1.429 0.000 1.397 189 W HN 0.177 nan 8.180 nan 0.000 0.479 190 Y N 1.484 121.587 120.300 -0.328 0.000 2.360 190 Y HA 0.560 5.110 4.550 -0.000 0.000 0.337 190 Y C 0.579 176.650 175.900 0.285 0.000 1.039 190 Y CA -0.803 57.273 58.100 -0.039 0.000 1.109 190 Y CB 2.075 40.494 38.460 -0.068 0.000 1.201 190 Y HN 0.151 nan 8.280 nan 0.000 0.458 191 T N 4.564 119.451 114.554 0.555 0.000 2.856 191 T HA 0.507 4.857 4.350 -0.000 0.000 0.283 191 T C -2.877 172.005 174.700 0.303 0.000 1.008 191 T CA -2.646 59.748 62.100 0.490 0.000 0.997 191 T CB 1.058 70.182 68.868 0.428 0.000 0.992 191 T HN 0.248 nan 8.240 nan 0.000 0.454 192 P HA 0.287 nan 4.420 nan 0.000 0.271 192 P C -0.559 176.850 177.300 0.182 0.000 1.216 192 P CA -0.207 62.998 63.100 0.174 0.000 0.776 192 P CB 0.319 32.104 31.700 0.142 0.000 0.881 193 I N 3.664 124.342 120.570 0.181 0.000 2.308 193 I HA 0.155 4.324 4.170 -0.000 0.000 0.293 193 I C 1.981 178.210 176.117 0.186 0.000 1.078 193 I CA -0.111 61.325 61.300 0.228 0.000 1.292 193 I CB 0.446 38.614 38.000 0.280 0.000 1.423 193 I HN 0.455 nan 8.210 nan 0.000 0.493 194 R N 5.615 126.238 120.500 0.204 0.000 2.097 194 R HA -0.095 4.245 4.340 -0.000 0.000 0.236 194 R C 0.888 177.274 176.300 0.144 0.000 1.135 194 R CA 1.554 57.758 56.100 0.173 0.000 0.934 194 R CB 0.232 30.657 30.300 0.207 0.000 0.846 194 R HN 0.591 nan 8.270 nan 0.000 0.431 195 R N -0.016 120.617 120.500 0.221 0.000 2.673 195 R HA 0.141 4.481 4.340 -0.000 0.000 0.281 195 R C -1.502 174.933 176.300 0.225 0.000 0.991 195 R CA -0.470 55.703 56.100 0.122 0.000 0.896 195 R CB 1.757 32.038 30.300 -0.032 0.000 1.201 195 R HN 0.065 nan 8.270 nan 0.000 0.457 196 E N 4.797 124.950 120.200 -0.078 0.000 1.856 196 E HA 0.086 4.436 4.350 -0.000 0.000 0.263 196 E C -0.397 176.178 176.600 -0.041 0.000 1.137 196 E CA -0.021 56.098 56.400 -0.469 0.000 1.007 196 E CB 0.251 29.330 29.700 -1.035 0.000 1.117 196 E HN 0.521 nan 8.360 nan 0.000 0.438 197 W N 1.545 122.848 121.300 0.005 0.000 4.558 197 W HA 0.173 4.833 4.660 -0.000 0.000 0.167 197 W C -0.320 176.209 176.519 0.016 0.000 3.435 197 W CA -0.253 57.104 57.345 0.019 0.000 1.301 197 W CB -0.454 28.965 29.460 -0.068 0.000 2.030 197 W HN 0.028 nan 8.180 nan 0.000 0.464 198 Y N 0.564 120.607 120.300 -0.428 0.000 2.344 198 Y HA 0.348 4.898 4.550 -0.000 0.000 0.330 198 Y C -0.177 175.621 175.900 -0.170 0.000 1.330 198 Y CA -0.387 57.466 58.100 -0.411 0.000 1.479 198 Y CB 0.048 38.117 38.460 -0.652 0.000 1.428 198 Y HN -0.184 nan 8.280 nan 0.000 0.544 199 Y N 0.982 121.458 120.300 0.295 0.000 2.724 199 Y HA 0.143 4.693 4.550 -0.000 0.000 0.332 199 Y C 0.345 176.388 175.900 0.238 0.000 1.276 199 Y CA -0.668 57.631 58.100 0.332 0.000 1.597 199 Y CB -0.353 38.322 38.460 0.359 0.000 1.584 199 Y HN 0.409 nan 8.280 nan 0.000 0.478 200 E N 2.363 122.764 120.200 0.336 0.000 2.313 200 E HA 0.476 4.825 4.350 -0.000 0.000 0.276 200 E C -0.764 175.998 176.600 0.271 0.000 1.031 200 E CA -0.471 56.097 56.400 0.280 0.000 0.857 200 E CB 0.793 30.734 29.700 0.401 0.000 1.040 200 E HN 0.377 nan 8.360 nan 0.000 0.408 201 V N 1.493 121.532 119.914 0.208 0.000 3.160 201 V HA 0.616 4.736 4.120 -0.000 0.000 0.310 201 V C -0.537 175.639 176.094 0.136 0.000 1.181 201 V CA -1.041 61.364 62.300 0.174 0.000 1.047 201 V CB 1.655 33.573 31.823 0.159 0.000 1.068 201 V HN 0.618 nan 8.190 nan 0.000 0.441 202 I N 1.878 122.512 120.570 0.106 0.000 2.389 202 I HA 0.484 4.654 4.170 -0.000 0.000 0.288 202 I C -0.646 175.491 176.117 0.034 0.000 0.999 202 I CA -0.466 60.889 61.300 0.093 0.000 1.129 202 I CB 1.808 39.872 38.000 0.107 0.000 1.288 202 I HN 0.503 nan 8.210 nan 0.000 0.444 203 I N 6.760 127.354 120.570 0.039 0.000 2.342 203 I HA 0.088 4.258 4.170 -0.000 0.000 0.291 203 I C 1.181 177.341 176.117 0.072 0.000 1.010 203 I CA -0.205 61.078 61.300 -0.027 0.000 1.308 203 I CB 1.572 39.518 38.000 -0.090 0.000 1.400 203 I HN 0.504 nan 8.210 nan 0.000 0.488 204 V N 3.041 122.970 119.914 0.025 0.000 3.565 204 V HA 0.362 4.482 4.120 -0.000 0.000 0.260 204 V C 0.638 176.776 176.094 0.074 0.000 1.231 204 V CA 0.201 62.545 62.300 0.073 0.000 1.100 204 V CB -0.128 31.708 31.823 0.022 0.000 0.807 204 V HN 0.855 nan 8.190 nan 0.000 0.454 205 R N -0.440 120.044 120.500 -0.026 0.000 2.634 205 R HA 0.664 5.004 4.340 -0.000 0.000 0.263 205 R C -2.449 173.713 176.300 -0.229 0.000 1.060 205 R CA -0.402 55.625 56.100 -0.122 0.000 0.898 205 R CB 2.689 32.689 30.300 -0.501 0.000 1.253 205 R HN 0.074 nan 8.270 nan 0.000 0.461 206 V N 2.851 122.597 119.914 -0.280 0.000 2.531 206 V HA 0.457 4.577 4.120 -0.000 0.000 0.301 206 V C -0.734 175.294 176.094 -0.110 0.000 1.034 206 V CA -0.693 61.428 62.300 -0.298 0.000 0.865 206 V CB 1.888 33.348 31.823 -0.606 0.000 0.995 206 V HN 0.766 nan 8.190 nan 0.000 0.424 207 E N 4.379 124.554 120.200 -0.041 0.000 2.238 207 E HA 0.594 4.944 4.350 -0.000 0.000 0.267 207 E C -1.425 175.168 176.600 -0.012 0.000 0.887 207 E CA -0.800 55.596 56.400 -0.008 0.000 0.769 207 E CB 2.522 32.258 29.700 0.060 0.000 1.187 207 E HN 0.395 nan 8.360 nan 0.000 0.416 208 I N 2.939 123.506 120.570 -0.003 0.000 2.382 208 I HA 0.186 4.356 4.170 -0.000 0.000 0.285 208 I C 0.482 176.618 176.117 0.033 0.000 1.007 208 I CA -0.120 61.189 61.300 0.014 0.000 1.142 208 I CB 0.486 38.490 38.000 0.006 0.000 1.289 208 I HN 0.819 nan 8.210 nan 0.000 0.453 209 N N 4.370 123.103 118.700 0.054 0.000 2.778 209 N HA -0.243 4.496 4.740 -0.000 0.000 0.249 209 N C 1.101 176.635 175.510 0.040 0.000 1.069 209 N CA 0.784 53.870 53.050 0.059 0.000 0.831 209 N CB -0.282 38.242 38.487 0.062 0.000 1.142 209 N HN 1.099 nan 8.380 nan 0.000 0.573 210 G N -0.654 108.164 108.800 0.029 0.000 2.238 210 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.217 210 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.217 210 G C -0.264 174.639 174.900 0.005 0.000 0.996 210 G CA 0.220 45.333 45.100 0.022 0.000 0.632 210 G HN 0.424 nan 8.290 nan 0.000 0.503 211 Q N 1.925 121.727 119.800 0.002 0.000 2.278 211 Q HA 0.479 4.819 4.340 -0.000 0.000 0.257 211 Q C -0.518 175.470 176.000 -0.020 0.000 0.928 211 Q CA -0.474 55.322 55.803 -0.012 0.000 0.932 211 Q CB 1.646 30.380 28.738 -0.007 0.000 1.221 211 Q HN 0.609 nan 8.270 nan 0.000 0.434 212 D N 2.118 122.496 120.400 -0.037 0.000 2.348 212 D HA 0.047 4.687 4.640 -0.000 0.000 0.249 212 D C 0.373 176.669 176.300 -0.007 0.000 1.110 212 D CA -0.530 53.448 54.000 -0.036 0.000 0.967 212 D CB 1.255 42.007 40.800 -0.080 0.000 1.139 212 D HN 0.271 nan 8.370 nan 0.000 0.466 213 L N 0.054 121.299 121.223 0.036 0.000 2.552 213 L HA 0.032 4.372 4.340 -0.000 0.000 0.227 213 L C 1.583 178.475 176.870 0.036 0.000 1.146 213 L CA 0.510 55.383 54.840 0.056 0.000 0.858 213 L CB -1.605 40.535 42.059 0.135 0.000 0.969 213 L HN 0.718 nan 8.230 nan 0.000 0.451 214 K N 0.417 120.833 120.400 0.027 0.000 3.311 214 K HA -0.252 4.068 4.320 -0.000 0.000 0.270 214 K C 0.007 176.577 176.600 -0.051 0.000 0.927 214 K CA 0.443 56.719 56.287 -0.018 0.000 0.706 214 K CB -0.759 31.721 32.500 -0.032 0.000 1.418 214 K HN 0.302 nan 8.250 nan 0.000 0.459 215 M N 1.271 120.819 119.600 -0.086 0.000 2.436 215 M HA 0.145 4.625 4.480 -0.000 0.000 0.331 215 M C -0.421 175.668 176.300 -0.351 0.000 1.135 215 M CA -0.675 54.499 55.300 -0.210 0.000 0.987 215 M CB 1.277 33.733 32.600 -0.240 0.000 1.687 215 M HN 0.149 nan 8.290 nan 0.000 0.445 216 D N 4.199 124.438 120.400 -0.268 0.000 2.518 216 D HA -0.077 4.563 4.640 -0.000 0.000 0.270 216 D C 1.468 177.535 176.300 -0.389 0.000 1.338 216 D CA 0.133 53.987 54.000 -0.244 0.000 0.983 216 D CB 0.357 41.054 40.800 -0.172 0.000 1.126 216 D HN 0.865 nan 8.370 nan 0.000 0.543 217 c N 3.398 121.775 118.600 -0.371 0.000 2.396 217 c HA -0.200 4.370 4.570 -0.000 0.000 0.288 217 c C 2.311 176.291 174.090 -0.184 0.000 1.253 217 c CA 0.592 56.704 56.329 -0.362 0.000 1.834 217 c CB -0.839 41.678 42.510 0.011 0.000 2.035 217 c HN 0.664 nan 8.230 nan 0.000 0.514 218 K N 0.740 121.068 120.400 -0.120 0.000 2.152 218 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 218 K C 2.293 178.881 176.600 -0.020 0.000 1.048 218 K CA 1.668 57.949 56.287 -0.010 0.000 0.933 218 K CB -0.117 32.384 32.500 0.002 0.000 0.721 218 K HN 0.598 nan 8.250 nan 0.000 0.447 219 E N -0.174 119.932 120.200 -0.158 0.000 2.077 219 E HA -0.202 4.147 4.350 -0.000 0.000 0.193 219 E C 1.877 178.509 176.600 0.053 0.000 0.989 219 E CA 1.303 57.636 56.400 -0.112 0.000 0.800 219 E CB -0.376 29.197 29.700 -0.212 0.000 0.746 219 E HN 0.546 nan 8.360 nan 0.000 0.452 220 Y N 1.155 121.482 120.300 0.044 0.000 2.283 220 Y HA -0.158 4.392 4.550 -0.000 0.000 0.285 220 Y C 1.156 177.092 175.900 0.059 0.000 1.176 220 Y CA 0.537 58.661 58.100 0.041 0.000 1.229 220 Y CB 0.063 38.531 38.460 0.014 0.000 0.975 220 Y HN 0.045 nan 8.280 nan 0.000 0.537 221 N N -1.088 117.753 118.700 0.234 0.000 2.541 221 N HA 0.015 4.754 4.740 -0.000 0.000 0.297 221 N C -1.390 174.240 175.510 0.201 0.000 1.503 221 N CA -0.115 53.052 53.050 0.196 0.000 0.919 221 N CB 0.244 38.853 38.487 0.204 0.000 1.305 221 N HN 0.164 nan 8.380 nan 0.000 0.501 222 Y N 2.548 122.837 120.300 -0.017 0.000 2.353 222 Y HA 0.187 4.737 4.550 -0.000 0.000 0.340 222 Y C 0.532 176.357 175.900 -0.124 0.000 0.972 222 Y CA -1.365 56.627 58.100 -0.180 0.000 1.157 222 Y CB 0.761 39.078 38.460 -0.239 0.000 1.157 222 Y HN 0.033 nan 8.280 nan 0.000 0.495 223 D N 3.064 123.122 120.400 -0.569 0.000 2.328 223 D HA 0.107 4.747 4.640 -0.000 0.000 0.226 223 D C -0.476 175.918 176.300 0.157 0.000 1.066 223 D CA 0.415 54.287 54.000 -0.214 0.000 0.861 223 D CB 0.044 40.777 40.800 -0.111 0.000 0.912 223 D HN 0.433 nan 8.370 nan 0.000 0.521 224 K N -1.288 119.146 120.400 0.057 0.000 2.548 224 K HA 0.599 4.919 4.320 -0.000 0.000 0.282 224 K C -1.306 175.315 176.600 0.036 0.000 1.006 224 K CA -0.914 55.430 56.287 0.094 0.000 0.892 224 K CB 2.278 34.763 32.500 -0.026 0.000 1.499 224 K HN -0.238 nan 8.250 nan 0.000 0.433 225 S N 1.413 117.143 115.700 0.049 0.000 2.720 225 S HA 0.546 5.016 4.470 -0.000 0.000 0.278 225 S C -1.085 173.533 174.600 0.030 0.000 1.172 225 S CA -0.791 57.430 58.200 0.035 0.000 1.019 225 S CB 0.584 63.830 63.200 0.076 0.000 1.049 225 S HN 0.553 nan 8.310 nan 0.000 0.483 226 I N -0.174 120.389 120.570 -0.012 0.000 2.934 226 I HA 0.809 4.979 4.170 -0.000 0.000 0.306 226 I C -1.263 174.917 176.117 0.105 0.000 1.110 226 I CA -1.252 60.069 61.300 0.035 0.000 1.019 226 I CB 1.974 39.905 38.000 -0.115 0.000 1.227 226 I HN 0.233 nan 8.210 nan 0.000 0.434 227 V N 2.823 122.868 119.914 0.218 0.000 2.333 227 V HA 0.396 4.516 4.120 -0.000 0.000 0.274 227 V C -0.931 175.336 176.094 0.287 0.000 1.028 227 V CA 0.088 62.538 62.300 0.249 0.000 0.851 227 V CB 0.721 32.695 31.823 0.251 0.000 1.000 227 V HN 0.790 nan 8.190 nan 0.000 0.456 228 D N 3.003 123.520 120.400 0.194 0.000 2.542 228 D HA 0.263 4.903 4.640 -0.000 0.000 0.252 228 D C 1.035 177.405 176.300 0.117 0.000 1.222 228 D CA -0.084 54.013 54.000 0.162 0.000 0.895 228 D CB 2.064 42.931 40.800 0.111 0.000 1.207 228 D HN 0.417 nan 8.370 nan 0.000 0.558 229 S N 1.598 117.351 115.700 0.088 0.000 2.515 229 S HA 0.020 4.490 4.470 -0.000 0.000 0.231 229 S C 1.856 176.489 174.600 0.055 0.000 0.987 229 S CA 0.533 58.762 58.200 0.048 0.000 0.936 229 S CB 0.017 63.200 63.200 -0.029 0.000 0.766 229 S HN 0.463 nan 8.310 nan 0.000 0.528 230 G N 0.469 109.298 108.800 0.048 0.000 2.813 230 G HA2 0.235 4.195 3.960 -0.000 0.000 0.209 230 G HA3 0.235 4.195 3.960 -0.000 0.000 0.209 230 G C 0.217 175.144 174.900 0.044 0.000 1.150 230 G CA 0.118 45.236 45.100 0.030 0.000 0.785 230 G HN 0.484 nan 8.290 nan 0.000 0.535 231 T N 0.031 114.622 114.554 0.061 0.000 2.824 231 T HA 0.386 4.736 4.350 -0.000 0.000 0.280 231 T C 1.230 175.969 174.700 0.064 0.000 0.995 231 T CA -0.356 61.776 62.100 0.054 0.000 1.009 231 T CB 1.961 70.855 68.868 0.043 0.000 0.955 231 T HN -0.056 nan 8.240 nan 0.000 0.452 232 T N 2.886 117.473 114.554 0.055 0.000 2.851 232 T HA 0.026 4.375 4.350 -0.000 0.000 0.262 232 T C 1.120 175.852 174.700 0.054 0.000 1.043 232 T CA 0.792 62.931 62.100 0.064 0.000 1.140 232 T CB 0.019 68.918 68.868 0.051 0.000 0.872 232 T HN 0.444 nan 8.240 nan 0.000 0.446 233 N N 0.831 119.549 118.700 0.031 0.000 2.476 233 N HA 0.348 5.088 4.740 -0.000 0.000 0.287 233 N C -0.864 174.651 175.510 0.009 0.000 1.262 233 N CA -0.540 52.517 53.050 0.011 0.000 0.980 233 N CB 0.768 39.245 38.487 -0.017 0.000 1.163 233 N HN 0.143 nan 8.380 nan 0.000 0.592 234 L N 1.389 122.605 121.223 -0.013 0.000 2.264 234 L HA 0.347 4.687 4.340 -0.000 0.000 0.287 234 L C -0.365 176.494 176.870 -0.018 0.000 1.039 234 L CA -0.509 54.326 54.840 -0.009 0.000 0.829 234 L CB 0.197 42.242 42.059 -0.023 0.000 1.211 234 L HN 0.268 nan 8.230 nan 0.000 0.427 235 R N 5.769 126.258 120.500 -0.019 0.000 2.297 235 R HA 0.612 4.952 4.340 -0.000 0.000 0.308 235 R C -1.135 175.161 176.300 -0.006 0.000 1.029 235 R CA -0.505 55.574 56.100 -0.034 0.000 0.929 235 R CB 1.391 31.660 30.300 -0.052 0.000 1.046 235 R HN 0.572 nan 8.270 nan 0.000 0.461 236 L N 4.088 125.324 121.223 0.021 0.000 2.354 236 L HA 0.520 4.860 4.340 -0.000 0.000 0.269 236 L C -2.338 174.585 176.870 0.088 0.000 1.005 236 L CA -2.754 52.140 54.840 0.090 0.000 0.819 236 L CB 2.212 44.391 42.059 0.199 0.000 1.311 236 L HN 0.281 nan 8.230 nan 0.000 0.423 237 P HA 0.078 nan 4.420 nan 0.000 0.269 237 P C -0.042 177.355 177.300 0.160 0.000 1.215 237 P CA -0.193 62.969 63.100 0.105 0.000 0.780 237 P CB 0.618 32.409 31.700 0.152 0.000 0.898 238 K N 1.978 122.459 120.400 0.135 0.000 2.032 238 K HA -0.279 4.040 4.320 -0.000 0.000 0.218 238 K C 1.876 178.601 176.600 0.208 0.000 1.054 238 K CA 1.936 58.328 56.287 0.176 0.000 0.941 238 K CB -0.392 32.184 32.500 0.127 0.000 0.720 238 K HN 0.409 nan 8.250 nan 0.000 0.449 239 K N 1.067 121.554 120.400 0.146 0.000 2.044 239 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 239 K C 2.071 178.737 176.600 0.110 0.000 1.049 239 K CA 1.745 58.091 56.287 0.098 0.000 0.927 239 K CB -0.060 32.467 32.500 0.045 0.000 0.713 239 K HN -0.005 nan 8.250 nan 0.000 0.443 240 V N 0.917 120.924 119.914 0.156 0.000 2.358 240 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 240 V C 2.052 178.258 176.094 0.186 0.000 1.047 240 V CA 1.833 64.250 62.300 0.195 0.000 1.035 240 V CB -0.638 31.350 31.823 0.276 0.000 0.658 240 V HN 0.338 nan 8.190 nan 0.000 0.452 241 F N 1.372 121.368 119.950 0.077 0.000 2.102 241 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 241 F C 2.477 178.313 175.800 0.061 0.000 1.105 241 F CA 1.841 59.885 58.000 0.073 0.000 1.239 241 F CB -0.289 38.757 39.000 0.077 0.000 0.991 241 F HN 0.105 nan 8.300 nan 0.000 0.474 242 E N 0.848 121.060 120.200 0.020 0.000 2.048 242 E HA -0.287 4.063 4.350 -0.000 0.000 0.202 242 E C 2.428 178.917 176.600 -0.185 0.000 1.021 242 E CA 1.598 57.934 56.400 -0.108 0.000 0.825 242 E CB -1.167 28.548 29.700 0.025 0.000 0.756 242 E HN 0.503 nan 8.360 nan 0.000 0.454 243 A N 1.391 124.158 122.820 -0.089 0.000 1.930 243 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 243 A C 2.423 179.938 177.584 -0.116 0.000 1.175 243 A CA 2.098 54.086 52.037 -0.082 0.000 0.627 243 A CB -0.604 18.386 19.000 -0.018 0.000 0.815 243 A HN 0.280 nan 8.150 nan 0.000 0.443 244 A N -0.263 122.487 122.820 -0.117 0.000 1.849 244 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 244 A C 2.220 179.683 177.584 -0.201 0.000 1.202 244 A CA 2.160 54.126 52.037 -0.118 0.000 0.629 244 A CB -1.256 17.702 19.000 -0.070 0.000 0.834 244 A HN 0.504 nan 8.150 nan 0.000 0.447 245 V N 0.675 120.355 119.914 -0.390 0.000 2.332 245 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 245 V C 2.551 178.366 176.094 -0.465 0.000 1.055 245 V CA 2.501 64.519 62.300 -0.470 0.000 1.038 245 V CB -0.850 30.536 31.823 -0.727 0.000 0.651 245 V HN 0.727 nan 8.190 nan 0.000 0.450 246 K N 0.113 120.297 120.400 -0.360 0.000 2.044 246 K HA -0.279 4.041 4.320 -0.000 0.000 0.210 246 K C 2.473 178.939 176.600 -0.223 0.000 1.049 246 K CA 2.162 58.283 56.287 -0.276 0.000 0.927 246 K CB -0.377 32.013 32.500 -0.183 0.000 0.713 246 K HN 0.420 nan 8.250 nan 0.000 0.443 247 S N 0.223 115.824 115.700 -0.165 0.000 2.383 247 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 247 S C 1.912 176.457 174.600 -0.092 0.000 1.026 247 S CA 1.014 59.152 58.200 -0.104 0.000 0.981 247 S CB -0.223 62.939 63.200 -0.064 0.000 0.818 247 S HN 0.370 nan 8.310 nan 0.000 0.472 248 I N 1.086 121.591 120.570 -0.109 0.000 2.315 248 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 248 I C 2.448 178.500 176.117 -0.108 0.000 1.117 248 I CA 1.120 62.412 61.300 -0.012 0.000 1.404 248 I CB -0.304 37.767 38.000 0.118 0.000 1.071 248 I HN 0.252 nan 8.210 nan 0.000 0.419 249 K N 1.111 121.275 120.400 -0.392 0.000 2.097 249 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 249 K C 2.268 178.780 176.600 -0.146 0.000 1.049 249 K CA 1.513 57.547 56.287 -0.422 0.000 0.933 249 K CB -0.240 31.881 32.500 -0.630 0.000 0.717 249 K HN 0.314 nan 8.250 nan 0.000 0.442 250 A N 1.431 124.174 122.820 -0.129 0.000 1.929 250 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 250 A C 2.361 179.925 177.584 -0.033 0.000 1.176 250 A CA 1.543 53.538 52.037 -0.070 0.000 0.628 250 A CB -0.545 18.414 19.000 -0.069 0.000 0.816 250 A HN 0.305 nan 8.150 nan 0.000 0.444 251 A N 0.344 123.153 122.820 -0.018 0.000 1.898 251 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 251 A C 2.211 179.792 177.584 -0.005 0.000 1.181 251 A CA 1.991 54.033 52.037 0.009 0.000 0.620 251 A CB -0.778 18.252 19.000 0.049 0.000 0.819 251 A HN 1.001 nan 8.150 nan 0.000 0.442 252 S N -0.696 114.998 115.700 -0.010 0.000 2.660 252 S HA 0.113 4.583 4.470 -0.000 0.000 0.227 252 S C 1.328 175.942 174.600 0.023 0.000 0.948 252 S CA 0.658 58.817 58.200 -0.068 0.000 0.948 252 S CB -0.167 62.927 63.200 -0.176 0.000 0.779 252 S HN 0.430 nan 8.310 nan 0.000 0.487 253 S N 1.798 117.503 115.700 0.008 0.000 2.462 253 S HA -0.152 4.318 4.470 -0.000 0.000 0.243 253 S C 1.675 176.263 174.600 -0.020 0.000 1.003 253 S CA 1.794 59.996 58.200 0.002 0.000 0.970 253 S CB -1.053 62.137 63.200 -0.017 0.000 0.762 253 S HN 0.742 nan 8.310 nan 0.000 0.510 254 T N 1.580 116.117 114.554 -0.029 0.000 2.665 254 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 254 T C 0.669 175.324 174.700 -0.075 0.000 1.035 254 T CA 1.252 63.325 62.100 -0.045 0.000 1.151 254 T CB -0.142 68.698 68.868 -0.046 0.000 0.862 254 T HN 0.593 nan 8.240 nan 0.000 0.438 255 E N 0.300 120.442 120.200 -0.097 0.000 2.244 255 E HA 0.465 4.815 4.350 -0.000 0.000 0.266 255 E C -0.646 175.633 176.600 -0.534 0.000 0.914 255 E CA -0.722 55.498 56.400 -0.300 0.000 0.794 255 E CB 1.952 31.471 29.700 -0.302 0.000 1.210 255 E HN 0.054 nan 8.360 nan 0.000 0.414 256 K N 2.447 122.459 120.400 -0.646 0.000 2.185 256 K HA 0.428 4.748 4.320 -0.000 0.000 0.269 256 K C -1.525 174.613 176.600 -0.770 0.000 0.987 256 K CA -0.328 55.671 56.287 -0.481 0.000 0.865 256 K CB 0.542 32.913 32.500 -0.214 0.000 1.090 256 K HN 0.303 nan 8.250 nan 0.000 0.450 257 F N 3.946 123.969 119.950 0.122 0.000 2.565 257 F HA 0.399 4.925 4.527 -0.000 0.000 0.313 257 F C -1.824 174.068 175.800 0.153 0.000 1.091 257 F CA -2.237 55.762 58.000 -0.002 0.000 0.915 257 F CB 1.376 40.205 39.000 -0.286 0.000 1.208 257 F HN 0.483 nan 8.300 nan 0.000 0.453 258 P HA 0.021 nan 4.420 nan 0.000 0.268 258 P C -0.094 177.419 177.300 0.356 0.000 1.208 258 P CA 0.019 63.256 63.100 0.228 0.000 0.777 258 P CB 1.170 32.950 31.700 0.133 0.000 0.875 259 D N 1.902 122.498 120.400 0.326 0.000 2.178 259 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 259 D C 2.139 178.625 176.300 0.310 0.000 0.980 259 D CA 1.727 55.956 54.000 0.382 0.000 0.842 259 D CB -0.662 40.280 40.800 0.237 0.000 0.948 259 D HN 0.621 nan 8.370 nan 0.000 0.472 260 G N 0.767 109.694 108.800 0.211 0.000 2.440 260 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 260 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 260 G C 1.435 176.414 174.900 0.132 0.000 1.154 260 G CA 0.475 45.668 45.100 0.155 0.000 0.767 260 G HN 0.238 nan 8.290 nan 0.000 0.552 261 F N 0.891 120.814 119.950 -0.044 0.000 2.043 261 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 261 F C 2.294 177.959 175.800 -0.224 0.000 1.118 261 F CA 1.657 59.522 58.000 -0.225 0.000 1.202 261 F CB -0.643 38.066 39.000 -0.487 0.000 0.965 261 F HN 0.255 nan 8.300 nan 0.000 0.482 262 W N -0.068 121.048 121.300 -0.307 0.000 2.468 262 W HA -0.094 4.566 4.660 0.000 0.000 0.262 262 W C 1.579 178.111 176.519 0.022 0.000 1.241 262 W CA 0.025 57.102 57.345 -0.447 0.000 1.232 262 W CB -0.353 28.972 29.460 -0.225 0.000 1.124 262 W HN 0.003 nan 8.180 nan 0.000 0.597 263 L N 0.212 121.569 121.223 0.223 0.000 2.628 263 L HA 0.326 4.666 4.340 -0.000 0.000 0.229 263 L C 1.707 178.642 176.870 0.107 0.000 1.137 263 L CA 1.042 56.013 54.840 0.218 0.000 0.909 263 L CB -1.186 40.985 42.059 0.187 0.000 1.137 263 L HN 0.278 nan 8.230 nan 0.000 0.470 264 G N 0.829 109.663 108.800 0.056 0.000 2.179 264 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.257 264 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.257 264 G C 0.889 175.816 174.900 0.044 0.000 1.010 264 G CA 0.686 45.810 45.100 0.039 0.000 0.736 264 G HN 0.508 nan 8.290 nan 0.000 0.513 265 E N -0.481 119.752 120.200 0.055 0.000 2.447 265 E HA 0.105 4.455 4.350 -0.000 0.000 0.195 265 E C 1.144 177.778 176.600 0.058 0.000 1.028 265 E CA 0.962 57.396 56.400 0.057 0.000 0.876 265 E CB 0.148 29.889 29.700 0.068 0.000 0.885 265 E HN 0.909 nan 8.360 nan 0.000 0.500 266 Q N 0.010 119.851 119.800 0.069 0.000 2.522 266 Q HA 0.414 4.753 4.340 -0.000 0.000 0.285 266 Q C -1.208 174.854 176.000 0.104 0.000 0.982 266 Q CA -0.707 55.139 55.803 0.071 0.000 0.805 266 Q CB 1.072 29.851 28.738 0.068 0.000 1.457 266 Q HN -0.062 nan 8.270 nan 0.000 0.394 267 L N 0.816 122.083 121.223 0.072 0.000 2.416 267 L HA 0.766 5.106 4.340 -0.000 0.000 0.262 267 L C -0.357 176.514 176.870 0.003 0.000 1.093 267 L CA -1.319 53.571 54.840 0.083 0.000 0.801 267 L CB 1.635 43.714 42.059 0.033 0.000 1.191 267 L HN 0.549 nan 8.230 nan 0.000 0.459 268 V N 0.621 120.484 119.914 -0.086 0.000 2.540 268 V HA 0.504 4.623 4.120 -0.000 0.000 0.302 268 V C -0.683 175.106 176.094 -0.509 0.000 1.035 268 V CA -0.331 61.693 62.300 -0.460 0.000 0.873 268 V CB 1.585 32.818 31.823 -0.984 0.000 0.992 268 V HN 0.889 nan 8.190 nan 0.000 0.428 269 c N 5.974 124.231 118.600 -0.572 0.000 2.562 269 c HA 0.769 5.339 4.570 -0.000 0.000 0.332 269 c C -0.960 172.816 174.090 -0.523 0.000 1.201 269 c CA -0.957 55.151 56.329 -0.369 0.000 1.803 269 c CB 1.554 43.960 42.510 -0.174 0.000 2.328 269 c HN 0.897 nan 8.230 nan 0.000 0.500 270 W N 0.834 122.160 121.300 0.042 0.000 3.138 270 W HA 0.374 5.034 4.660 -0.000 0.000 0.331 270 W C -0.466 176.056 176.519 0.005 0.000 1.166 270 W CA -0.472 56.878 57.345 0.008 0.000 1.212 270 W CB 1.098 30.541 29.460 -0.028 0.000 1.399 270 W HN 0.741 nan 8.180 nan 0.000 0.514 271 Q N 1.114 121.045 119.800 0.219 0.000 2.524 271 Q HA 0.293 4.633 4.340 -0.000 0.000 0.246 271 Q C 0.566 176.629 176.000 0.104 0.000 1.063 271 Q CA 0.028 55.901 55.803 0.117 0.000 0.945 271 Q CB 0.466 29.253 28.738 0.080 0.000 1.292 271 Q HN 0.461 nan 8.270 nan 0.000 0.518 272 A N 1.256 124.115 122.820 0.065 0.000 2.573 272 A HA 0.144 4.464 4.320 -0.000 0.000 0.266 272 A C 1.098 178.710 177.584 0.047 0.000 1.007 272 A CA 0.810 52.878 52.037 0.052 0.000 0.878 272 A CB -1.405 17.615 19.000 0.034 0.000 0.886 272 A HN 0.987 nan 8.150 nan 0.000 0.507 273 G N 2.921 111.754 108.800 0.056 0.000 2.412 273 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.297 273 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.297 273 G C 0.645 175.531 174.900 -0.024 0.000 0.965 273 G CA 1.221 46.340 45.100 0.033 0.000 1.134 273 G HN 2.280 nan 8.290 nan 0.000 0.511 274 T N -3.440 111.085 114.554 -0.049 0.000 3.145 274 T HA 0.352 4.702 4.350 -0.000 0.000 0.281 274 T C 0.848 175.326 174.700 -0.370 0.000 1.003 274 T CA 0.585 62.615 62.100 -0.116 0.000 0.901 274 T CB 0.491 69.359 68.868 0.001 0.000 1.112 274 T HN 0.353 nan 8.240 nan 0.000 0.535 275 T N 6.043 120.258 114.554 -0.565 0.000 2.829 275 T HA 0.204 4.554 4.350 -0.000 0.000 0.293 275 T C -2.201 171.783 174.700 -1.192 0.000 0.970 275 T CA -0.576 60.753 62.100 -1.285 0.000 1.168 275 T CB 0.686 68.570 68.868 -1.639 0.000 0.911 275 T HN 0.236 nan 8.240 nan 0.000 0.535 276 P HA 0.122 nan 4.420 nan 0.000 0.225 276 P C 0.255 177.419 177.300 -0.226 0.000 1.813 276 P CA -0.383 62.408 63.100 -0.516 0.000 1.013 276 P CB -0.170 31.326 31.700 -0.341 0.000 1.961 277 W N 1.847 123.031 121.300 -0.194 0.000 2.317 277 W HA -0.188 4.472 4.660 -0.000 0.000 0.318 277 W C 2.066 178.617 176.519 0.053 0.000 1.227 277 W CA 0.699 57.988 57.345 -0.093 0.000 1.269 277 W CB -1.125 28.239 29.460 -0.160 0.000 1.155 277 W HN 0.267 nan 8.180 nan 0.000 0.484 278 N N 0.200 119.017 118.700 0.195 0.000 2.348 278 N HA -0.178 4.562 4.740 -0.000 0.000 0.185 278 N C 1.413 176.977 175.510 0.090 0.000 1.019 278 N CA 0.876 53.982 53.050 0.094 0.000 0.880 278 N CB -0.234 38.225 38.487 -0.046 0.000 0.965 278 N HN 0.083 nan 8.380 nan 0.000 0.437 279 I N 0.443 121.050 120.570 0.063 0.000 2.676 279 I HA -0.066 4.104 4.170 -0.000 0.000 0.259 279 I C 0.271 176.291 176.117 -0.162 0.000 1.194 279 I CA 0.806 62.053 61.300 -0.089 0.000 1.473 279 I CB -0.891 36.981 38.000 -0.214 0.000 1.096 279 I HN -0.066 nan 8.210 nan 0.000 0.443 280 F N 3.129 123.179 119.950 0.168 0.000 2.399 280 F HA 0.398 4.925 4.527 -0.000 0.000 0.334 280 F C -1.756 174.200 175.800 0.260 0.000 1.097 280 F CA -2.639 55.526 58.000 0.275 0.000 1.076 280 F CB 0.390 39.593 39.000 0.339 0.000 1.162 280 F HN -0.152 nan 8.300 nan 0.000 0.495 281 P HA 0.206 nan 4.420 nan 0.000 0.276 281 P C -0.747 176.758 177.300 0.342 0.000 1.252 281 P CA -0.273 63.004 63.100 0.294 0.000 0.802 281 P CB 1.566 33.389 31.700 0.206 0.000 1.035 282 V N -0.772 119.276 119.914 0.224 0.000 2.904 282 V HA 0.442 4.562 4.120 -0.000 0.000 0.305 282 V C 0.062 176.242 176.094 0.143 0.000 1.067 282 V CA -0.538 61.884 62.300 0.203 0.000 1.044 282 V CB 0.254 32.153 31.823 0.127 0.000 1.050 282 V HN 0.206 nan 8.190 nan 0.000 0.475 283 I N 2.408 123.048 120.570 0.116 0.000 2.406 283 I HA 0.548 4.718 4.170 -0.000 0.000 0.290 283 I C 0.277 176.389 176.117 -0.008 0.000 0.999 283 I CA 0.201 61.512 61.300 0.018 0.000 1.124 283 I CB 1.588 39.559 38.000 -0.048 0.000 1.289 283 I HN 0.735 nan 8.210 nan 0.000 0.441 284 S N 6.451 122.121 115.700 -0.051 0.000 2.478 284 S HA 0.711 5.181 4.470 -0.000 0.000 0.312 284 S C -0.573 173.938 174.600 -0.149 0.000 1.094 284 S CA -0.593 57.535 58.200 -0.119 0.000 1.081 284 S CB 0.951 64.076 63.200 -0.126 0.000 1.007 284 S HN 0.336 nan 8.310 nan 0.000 0.475 285 L N 3.742 124.815 121.223 -0.251 0.000 2.333 285 L HA 0.512 4.852 4.340 -0.000 0.000 0.280 285 L C -1.333 175.313 176.870 -0.373 0.000 1.004 285 L CA -0.804 53.875 54.840 -0.269 0.000 0.820 285 L CB 0.974 42.849 42.059 -0.306 0.000 1.247 285 L HN 0.598 nan 8.230 nan 0.000 0.416 286 Y N 3.740 123.794 120.300 -0.411 0.000 2.326 286 Y HA 0.481 5.031 4.550 -0.000 0.000 0.337 286 Y C 0.182 175.789 175.900 -0.488 0.000 1.023 286 Y CA -0.306 57.524 58.100 -0.450 0.000 1.143 286 Y CB 1.199 39.452 38.460 -0.344 0.000 1.183 286 Y HN 0.341 nan 8.280 nan 0.000 0.485 287 L N 4.099 124.934 121.223 -0.647 0.000 2.334 287 L HA 0.487 4.826 4.340 -0.000 0.000 0.272 287 L C 0.137 176.787 176.870 -0.366 0.000 1.020 287 L CA -1.158 53.328 54.840 -0.590 0.000 0.812 287 L CB 1.558 43.062 42.059 -0.926 0.000 1.264 287 L HN 0.600 nan 8.230 nan 0.000 0.439 288 M N 1.495 121.031 119.600 -0.108 0.000 2.260 288 M HA 0.155 4.635 4.480 -0.000 0.000 0.348 288 M C 0.549 176.952 176.300 0.172 0.000 1.342 288 M CA 0.334 55.662 55.300 0.046 0.000 1.040 288 M CB 0.611 33.261 32.600 0.083 0.000 1.810 288 M HN 0.741 nan 8.290 nan 0.000 0.453 289 G N 3.567 112.519 108.800 0.254 0.000 2.535 289 G HA2 0.182 4.141 3.960 -0.000 0.000 0.282 289 G HA3 0.182 4.141 3.960 -0.000 0.000 0.282 289 G C 0.068 175.146 174.900 0.297 0.000 1.350 289 G CA -0.392 44.959 45.100 0.417 0.000 1.039 289 G HN 0.894 nan 8.290 nan 0.000 0.509 290 E N -1.708 118.657 120.200 0.273 0.000 2.299 290 E HA 0.069 4.419 4.350 -0.000 0.000 0.193 290 E C 0.320 176.994 176.600 0.124 0.000 0.998 290 E CA 0.171 56.673 56.400 0.170 0.000 0.851 290 E CB 0.418 30.190 29.700 0.120 0.000 0.795 290 E HN 0.081 nan 8.360 nan 0.000 0.492 291 V N 1.299 121.297 119.914 0.139 0.000 2.769 291 V HA 0.128 4.248 4.120 -0.000 0.000 0.312 291 V C 0.311 176.467 176.094 0.105 0.000 1.058 291 V CA -0.870 61.492 62.300 0.105 0.000 0.952 291 V CB 1.895 33.778 31.823 0.099 0.000 1.019 291 V HN 0.002 nan 8.190 nan 0.000 0.445 292 T N 3.987 118.588 114.554 0.079 0.000 2.905 292 T HA 0.015 4.365 4.350 -0.000 0.000 0.299 292 T C 0.929 175.676 174.700 0.079 0.000 1.024 292 T CA 0.633 62.776 62.100 0.071 0.000 1.151 292 T CB -0.337 68.563 68.868 0.052 0.000 0.987 292 T HN 0.838 nan 8.240 nan 0.000 0.535 293 N N 0.795 119.542 118.700 0.078 0.000 2.753 293 N HA -0.154 4.586 4.740 -0.000 0.000 0.251 293 N C -0.114 175.462 175.510 0.110 0.000 1.097 293 N CA 0.980 54.078 53.050 0.080 0.000 0.786 293 N CB -0.518 38.007 38.487 0.064 0.000 1.137 293 N HN 0.745 nan 8.380 nan 0.000 0.566 294 Q N 0.884 120.766 119.800 0.138 0.000 2.316 294 Q HA 0.571 4.911 4.340 -0.000 0.000 0.264 294 Q C -0.427 175.715 176.000 0.236 0.000 0.987 294 Q CA -0.207 55.709 55.803 0.188 0.000 0.852 294 Q CB 1.705 30.562 28.738 0.198 0.000 1.287 294 Q HN 0.310 nan 8.270 nan 0.000 0.448 295 S N 2.738 118.606 115.700 0.280 0.000 2.732 295 S HA 0.894 5.364 4.470 -0.000 0.000 0.293 295 S C -0.770 174.061 174.600 0.385 0.000 1.159 295 S CA -0.647 57.725 58.200 0.287 0.000 0.847 295 S CB 1.380 64.698 63.200 0.197 0.000 1.169 295 S HN 0.579 nan 8.310 nan 0.000 0.501 296 F N -1.429 118.576 119.950 0.093 0.000 2.662 296 F HA 0.871 5.398 4.527 -0.000 0.000 0.312 296 F C -0.871 174.759 175.800 -0.282 0.000 1.113 296 F CA -1.236 56.687 58.000 -0.129 0.000 0.951 296 F CB 1.291 40.033 39.000 -0.429 0.000 1.344 296 F HN 0.970 nan 8.300 nan 0.000 0.462 297 R N 2.151 122.429 120.500 -0.370 0.000 2.750 297 R HA 0.868 5.207 4.340 -0.000 0.000 0.281 297 R C -1.524 174.493 176.300 -0.472 0.000 0.972 297 R CA -0.954 54.687 56.100 -0.765 0.000 0.912 297 R CB 2.547 32.001 30.300 -1.410 0.000 1.187 297 R HN 0.990 nan 8.270 nan 0.000 0.464 298 I N -0.768 119.473 120.570 -0.547 0.000 2.474 298 I HA 0.559 4.729 4.170 -0.000 0.000 0.294 298 I C -1.104 174.876 176.117 -0.229 0.000 1.005 298 I CA -0.747 60.255 61.300 -0.497 0.000 1.113 298 I CB 2.584 39.976 38.000 -1.013 0.000 1.289 298 I HN 0.544 nan 8.210 nan 0.000 0.436 299 T N 7.229 121.804 114.554 0.035 0.000 2.812 299 T HA 0.633 4.983 4.350 -0.000 0.000 0.282 299 T C -0.099 174.721 174.700 0.201 0.000 0.990 299 T CA -0.465 61.682 62.100 0.079 0.000 0.960 299 T CB 1.581 70.455 68.868 0.010 0.000 0.948 299 T HN 0.669 nan 8.240 nan 0.000 0.438 300 I N 0.614 121.277 120.570 0.155 0.000 2.982 300 I HA 0.769 4.939 4.170 -0.000 0.000 0.312 300 I C -1.016 175.174 176.117 0.121 0.000 1.041 300 I CA -1.435 59.924 61.300 0.099 0.000 1.053 300 I CB 1.329 39.403 38.000 0.124 0.000 1.248 300 I HN 0.441 nan 8.210 nan 0.000 0.471 301 L N 1.414 122.673 121.223 0.061 0.000 2.299 301 L HA 0.549 4.889 4.340 -0.000 0.000 0.268 301 L C -1.933 174.863 176.870 -0.125 0.000 1.012 301 L CA -1.680 53.175 54.840 0.026 0.000 0.816 301 L CB 1.144 43.150 42.059 -0.087 0.000 1.355 301 L HN 0.325 nan 8.230 nan 0.000 0.457 302 P HA -0.102 nan 4.420 nan 0.000 0.223 302 P C 0.929 177.748 177.300 -0.801 0.000 1.151 302 P CA 0.724 63.261 63.100 -0.938 0.000 0.787 302 P CB 0.223 31.732 31.700 -0.319 0.000 0.788 303 Q N -0.540 118.755 119.800 -0.841 0.000 2.197 303 Q HA -0.222 4.118 4.340 -0.000 0.000 0.207 303 Q C 2.078 177.867 176.000 -0.352 0.000 0.984 303 Q CA 1.764 57.082 55.803 -0.809 0.000 0.869 303 Q CB -0.764 27.607 28.738 -0.612 0.000 0.906 303 Q HN 0.325 nan 8.270 nan 0.000 0.426 304 Q N -1.734 117.916 119.800 -0.251 0.000 2.134 304 Q HA -0.027 4.313 4.340 -0.000 0.000 0.195 304 Q C 1.434 177.434 176.000 -0.001 0.000 0.958 304 Q CA 1.190 56.947 55.803 -0.075 0.000 0.840 304 Q CB -0.063 28.672 28.738 -0.005 0.000 0.918 304 Q HN 0.723 nan 8.270 nan 0.000 0.467 305 Y N -2.445 117.829 120.300 -0.043 0.000 2.466 305 Y HA 0.436 4.986 4.550 -0.000 0.000 0.272 305 Y C 0.024 175.898 175.900 -0.043 0.000 1.169 305 Y CA -0.406 57.641 58.100 -0.089 0.000 1.285 305 Y CB 0.345 38.703 38.460 -0.171 0.000 1.078 305 Y HN -0.100 nan 8.280 nan 0.000 0.523 306 L N 4.169 125.268 121.223 -0.207 0.000 2.435 306 L HA 0.399 4.739 4.340 -0.000 0.000 0.253 306 L C -0.314 176.730 176.870 0.289 0.000 1.087 306 L CA -0.967 53.876 54.840 0.004 0.000 0.950 306 L CB 0.353 42.294 42.059 -0.197 0.000 1.304 306 L HN 0.297 nan 8.230 nan 0.000 0.453 307 R N 1.814 122.511 120.500 0.327 0.000 2.474 307 R HA 0.741 5.081 4.340 -0.000 0.000 0.295 307 R C -2.677 173.838 176.300 0.358 0.000 0.980 307 R CA -1.905 54.410 56.100 0.359 0.000 0.934 307 R CB 0.557 30.956 30.300 0.165 0.000 1.101 307 R HN 0.107 nan 8.270 nan 0.000 0.469 308 P HA -0.048 nan 4.420 nan 0.000 0.268 308 P C -0.656 176.562 177.300 -0.137 0.000 1.208 308 P CA -0.170 62.741 63.100 -0.316 0.000 0.777 308 P CB 0.705 32.257 31.700 -0.246 0.000 0.875 318 D N 0.681 121.115 120.400 0.057 0.000 2.428 318 D HA 0.370 5.010 4.640 -0.000 0.000 0.221 318 D C -0.455 175.857 176.300 0.020 0.000 1.123 318 D CA 0.057 54.060 54.000 0.005 0.000 0.869 318 D CB 0.401 41.307 40.800 0.177 0.000 1.032 318 D HN 0.199 nan 8.370 nan 0.000 0.506 319 c N 3.222 121.724 118.600 -0.164 0.000 2.319 319 c HA 0.540 5.110 4.570 -0.000 0.000 0.335 319 c C -0.305 173.695 174.090 -0.151 0.000 1.274 319 c CA -0.831 55.452 56.329 -0.077 0.000 1.806 319 c CB -0.681 41.782 42.510 -0.078 0.000 2.329 319 c HN 0.454 nan 8.230 nan 0.000 0.524 320 Y N 0.527 120.845 120.300 0.030 0.000 2.570 320 Y HA 0.601 5.150 4.550 -0.000 0.000 0.345 320 Y C 0.060 176.043 175.900 0.137 0.000 1.014 320 Y CA -1.120 57.044 58.100 0.107 0.000 1.063 320 Y CB 1.145 39.715 38.460 0.184 0.000 1.272 320 Y HN 0.553 nan 8.280 nan 0.000 0.477 321 K N 2.024 122.602 120.400 0.297 0.000 2.182 321 K HA 0.393 4.713 4.320 -0.000 0.000 0.262 321 K C -1.244 175.491 176.600 0.226 0.000 0.957 321 K CA -0.612 55.806 56.287 0.219 0.000 0.842 321 K CB 0.865 33.438 32.500 0.122 0.000 1.099 321 K HN 0.725 nan 8.250 nan 0.000 0.438 322 F N 3.499 123.392 119.950 -0.096 0.000 2.557 322 F HA 0.074 4.601 4.527 -0.000 0.000 0.384 322 F C 0.817 176.632 175.800 0.025 0.000 1.057 322 F CA -0.015 57.898 58.000 -0.146 0.000 1.169 322 F CB 0.704 39.347 39.000 -0.594 0.000 1.070 322 F HN 0.754 nan 8.300 nan 0.000 0.554 323 A N 7.659 130.362 122.820 -0.194 0.000 2.291 323 A HA 0.254 4.574 4.320 -0.000 0.000 0.220 323 A C 0.328 177.772 177.584 -0.233 0.000 1.262 323 A CA 0.017 51.976 52.037 -0.129 0.000 0.867 323 A CB -0.897 18.096 19.000 -0.011 0.000 0.888 323 A HN 0.644 nan 8.150 nan 0.000 0.487 324 I N 0.835 121.111 120.570 -0.490 0.000 2.433 324 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 324 I C 0.007 176.152 176.117 0.046 0.000 1.001 324 I CA -0.393 60.754 61.300 -0.256 0.000 1.119 324 I CB 2.165 39.916 38.000 -0.414 0.000 1.289 324 I HN 0.247 nan 8.210 nan 0.000 0.438 325 S N 4.161 119.823 115.700 -0.063 0.000 2.671 325 S HA 0.562 5.032 4.470 -0.000 0.000 0.277 325 S C -1.065 173.209 174.600 -0.544 0.000 1.165 325 S CA -1.116 56.856 58.200 -0.379 0.000 0.822 325 S CB 1.766 64.840 63.200 -0.210 0.000 1.150 325 S HN 0.596 nan 8.310 nan 0.000 0.479 326 Q N 0.434 119.783 119.800 -0.751 0.000 2.256 326 Q HA 0.776 5.116 4.340 -0.000 0.000 0.232 326 Q C -0.346 175.536 176.000 -0.197 0.000 0.965 326 Q CA -0.825 54.710 55.803 -0.446 0.000 0.908 326 Q CB 1.235 29.710 28.738 -0.439 0.000 1.209 326 Q HN 0.717 nan 8.270 nan 0.000 0.489 327 S N -0.794 114.843 115.700 -0.104 0.000 2.638 327 S HA 0.434 4.904 4.470 -0.000 0.000 0.274 327 S C -0.627 173.932 174.600 -0.068 0.000 1.157 327 S CA -0.581 57.571 58.200 -0.080 0.000 0.826 327 S CB 1.819 64.971 63.200 -0.079 0.000 1.139 327 S HN 0.533 nan 8.310 nan 0.000 0.474 328 S N 0.436 116.088 115.700 -0.079 0.000 2.559 328 S HA 0.112 4.582 4.470 -0.000 0.000 0.226 328 S C 1.174 175.685 174.600 -0.149 0.000 1.030 328 S CA 0.433 58.575 58.200 -0.097 0.000 0.956 328 S CB 0.486 63.653 63.200 -0.055 0.000 0.900 328 S HN 0.904 nan 8.310 nan 0.000 0.510 329 T N -0.150 114.326 114.554 -0.130 0.000 3.086 329 T HA 0.563 4.912 4.350 -0.000 0.000 0.250 329 T C 1.027 175.617 174.700 -0.184 0.000 1.074 329 T CA 0.338 62.349 62.100 -0.148 0.000 0.988 329 T CB 0.329 69.114 68.868 -0.138 0.000 0.988 329 T HN 0.587 nan 8.240 nan 0.000 0.530 330 G N 0.872 109.572 108.800 -0.168 0.000 2.466 330 G HA2 0.010 3.970 3.960 -0.000 0.000 0.316 330 G HA3 0.010 3.970 3.960 -0.000 0.000 0.316 330 G C -0.546 174.308 174.900 -0.076 0.000 1.270 330 G CA -0.633 44.393 45.100 -0.123 0.000 0.982 330 G HN 0.381 nan 8.290 nan 0.000 0.506 331 T N 0.015 114.549 114.554 -0.032 0.000 2.897 331 T HA 0.527 4.877 4.350 -0.000 0.000 0.294 331 T C 0.106 174.776 174.700 -0.050 0.000 1.004 331 T CA 0.147 62.237 62.100 -0.016 0.000 1.106 331 T CB 1.430 70.311 68.868 0.021 0.000 0.949 331 T HN 1.191 nan 8.240 nan 0.000 0.520 332 V N 4.536 124.427 119.914 -0.038 0.000 2.447 332 V HA 0.302 4.422 4.120 -0.000 0.000 0.292 332 V C -0.208 175.891 176.094 0.009 0.000 1.021 332 V CA -0.679 61.600 62.300 -0.035 0.000 0.850 332 V CB 1.437 33.228 31.823 -0.054 0.000 1.005 332 V HN 0.897 nan 8.190 nan 0.000 0.426 333 M N 4.479 124.104 119.600 0.042 0.000 2.497 333 M HA 0.399 4.879 4.480 -0.000 0.000 0.336 333 M C 1.015 177.376 176.300 0.101 0.000 1.378 333 M CA 0.173 55.518 55.300 0.074 0.000 1.375 333 M CB 0.586 33.248 32.600 0.104 0.000 1.337 333 M HN 0.794 nan 8.290 nan 0.000 0.461 334 G N 1.032 109.880 108.800 0.080 0.000 2.582 334 G HA2 0.472 4.432 3.960 -0.000 0.000 0.232 334 G HA3 0.472 4.432 3.960 -0.000 0.000 0.232 334 G C 0.918 175.880 174.900 0.104 0.000 1.458 334 G CA 0.055 45.207 45.100 0.088 0.000 1.062 334 G HN 0.697 nan 8.290 nan 0.000 0.566 335 A N -1.430 121.452 122.820 0.104 0.000 2.024 335 A HA 0.011 4.331 4.320 -0.000 0.000 0.220 335 A C 2.494 180.138 177.584 0.100 0.000 1.164 335 A CA 1.903 54.010 52.037 0.117 0.000 0.643 335 A CB -0.636 18.470 19.000 0.177 0.000 0.806 335 A HN 0.449 nan 8.150 nan 0.000 0.451 336 V N 0.281 120.249 119.914 0.089 0.000 2.332 336 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 336 V C 2.391 178.539 176.094 0.091 0.000 1.055 336 V CA 1.947 64.296 62.300 0.083 0.000 1.038 336 V CB -0.586 31.284 31.823 0.077 0.000 0.651 336 V HN 0.540 nan 8.190 nan 0.000 0.450 337 I N -0.854 119.792 120.570 0.127 0.000 2.296 337 I HA -0.123 4.047 4.170 -0.000 0.000 0.242 337 I C 2.444 178.722 176.117 0.268 0.000 1.087 337 I CA 1.603 63.033 61.300 0.217 0.000 1.393 337 I CB -0.978 37.157 38.000 0.225 0.000 1.093 337 I HN 0.282 nan 8.210 nan 0.000 0.421 338 M N 0.252 119.988 119.600 0.227 0.000 2.149 338 M HA -0.229 4.251 4.480 -0.000 0.000 0.261 338 M C 1.812 178.151 176.300 0.066 0.000 1.064 338 M CA 1.674 57.092 55.300 0.198 0.000 1.102 338 M CB -0.617 32.051 32.600 0.113 0.000 1.369 338 M HN 0.206 nan 8.290 nan 0.000 0.408 339 E N -0.127 120.079 120.200 0.010 0.000 2.472 339 E HA -0.092 4.258 4.350 -0.000 0.000 0.200 339 E C 1.831 178.359 176.600 -0.119 0.000 1.046 339 E CA 0.569 56.954 56.400 -0.024 0.000 0.871 339 E CB -0.126 29.592 29.700 0.031 0.000 0.806 339 E HN 0.618 nan 8.360 nan 0.000 0.533 340 G N -0.265 108.311 108.800 -0.373 0.000 2.887 340 G HA2 0.098 4.058 3.960 -0.000 0.000 0.211 340 G HA3 0.098 4.058 3.960 -0.000 0.000 0.211 340 G C 0.109 174.366 174.900 -1.071 0.000 1.152 340 G CA -0.117 44.483 45.100 -0.833 0.000 0.769 340 G HN -0.015 nan 8.290 nan 0.000 0.541 341 F N -1.958 118.024 119.950 0.053 0.000 2.620 341 F HA 0.523 5.050 4.527 -0.000 0.000 0.320 341 F C -0.905 174.956 175.800 0.101 0.000 1.069 341 F CA -2.180 55.870 58.000 0.083 0.000 0.953 341 F CB 1.170 40.271 39.000 0.168 0.000 1.322 341 F HN -0.090 nan 8.300 nan 0.000 0.479 342 Y N 1.887 122.277 120.300 0.150 0.000 2.350 342 Y HA 0.643 5.193 4.550 -0.000 0.000 0.340 342 Y C -0.980 174.828 175.900 -0.154 0.000 1.006 342 Y CA -1.321 56.781 58.100 0.003 0.000 1.166 342 Y CB 0.738 39.209 38.460 0.018 0.000 1.168 342 Y HN 0.316 nan 8.280 nan 0.000 0.502 343 V N 7.423 127.016 119.914 -0.534 0.000 2.384 343 V HA 0.362 4.482 4.120 -0.000 0.000 0.287 343 V C -0.648 174.887 176.094 -0.932 0.000 1.020 343 V CA -1.030 60.782 62.300 -0.813 0.000 0.850 343 V CB 1.332 32.733 31.823 -0.703 0.000 0.987 343 V HN 0.557 nan 8.190 nan 0.000 0.436 344 V N 5.571 124.890 119.914 -0.993 0.000 2.333 344 V HA 0.396 4.516 4.120 -0.000 0.000 0.274 344 V C -0.433 175.163 176.094 -0.829 0.000 1.028 344 V CA -0.299 61.544 62.300 -0.762 0.000 0.851 344 V CB 0.934 32.453 31.823 -0.507 0.000 1.000 344 V HN 0.697 nan 8.190 nan 0.000 0.456 345 F N 2.830 122.248 119.950 -0.887 0.000 2.451 345 F HA 0.276 4.803 4.527 -0.000 0.000 0.356 345 F C 0.919 176.359 175.800 -0.600 0.000 1.178 345 F CA -0.679 56.746 58.000 -0.957 0.000 1.210 345 F CB 0.246 38.140 39.000 -1.842 0.000 1.504 345 F HN 0.423 nan 8.300 nan 0.000 0.598 346 D N 2.902 123.172 120.400 -0.218 0.000 2.551 346 D HA 0.071 4.711 4.640 -0.000 0.000 0.223 346 D C 1.492 177.811 176.300 0.032 0.000 1.144 346 D CA 0.163 54.119 54.000 -0.074 0.000 1.025 346 D CB 0.177 40.940 40.800 -0.061 0.000 1.085 346 D HN 0.449 nan 8.370 nan 0.000 0.506 347 R N 1.360 121.919 120.500 0.100 0.000 2.105 347 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 347 R C 2.133 178.547 176.300 0.189 0.000 1.135 347 R CA 1.464 57.716 56.100 0.253 0.000 0.967 347 R CB -0.082 30.424 30.300 0.343 0.000 0.861 347 R HN 0.335 nan 8.270 nan 0.000 0.442 348 A N 1.307 124.209 122.820 0.135 0.000 1.908 348 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 348 A C 1.740 179.354 177.584 0.051 0.000 1.181 348 A CA 1.373 53.467 52.037 0.095 0.000 0.627 348 A CB -0.244 18.801 19.000 0.075 0.000 0.818 348 A HN 0.242 nan 8.150 nan 0.000 0.445 349 R N -1.071 119.438 120.500 0.016 0.000 2.466 349 R HA 0.189 4.529 4.340 -0.000 0.000 0.279 349 R C -0.505 175.797 176.300 0.003 0.000 0.976 349 R CA -0.129 55.957 56.100 -0.024 0.000 1.081 349 R CB 0.112 30.345 30.300 -0.113 0.000 1.215 349 R HN 0.404 nan 8.270 nan 0.000 0.546 350 K N 1.878 122.316 120.400 0.063 0.000 3.490 350 K HA -0.244 4.075 4.320 -0.000 0.000 0.273 350 K C -0.615 176.043 176.600 0.096 0.000 0.916 350 K CA 1.014 57.361 56.287 0.101 0.000 0.718 350 K CB -1.108 31.433 32.500 0.067 0.000 1.477 350 K HN 0.505 nan 8.250 nan 0.000 0.452 351 R N -0.846 119.704 120.500 0.083 0.000 2.710 351 R HA 0.659 4.999 4.340 -0.000 0.000 0.270 351 R C -1.056 175.283 176.300 0.065 0.000 1.021 351 R CA -1.136 55.023 56.100 0.097 0.000 0.889 351 R CB 1.279 31.606 30.300 0.045 0.000 1.243 351 R HN 0.058 nan 8.270 nan 0.000 0.464 352 I N 1.121 121.733 120.570 0.070 0.000 2.436 352 I HA 0.463 4.633 4.170 -0.000 0.000 0.289 352 I C 0.057 176.067 176.117 -0.179 0.000 1.010 352 I CA -0.923 60.239 61.300 -0.229 0.000 1.098 352 I CB 2.305 40.076 38.000 -0.383 0.000 1.266 352 I HN 0.870 nan 8.210 nan 0.000 0.434 353 G N 5.284 113.797 108.800 -0.479 0.000 2.371 353 G HA2 0.714 4.674 3.960 -0.000 0.000 0.326 353 G HA3 0.714 4.674 3.960 -0.000 0.000 0.326 353 G C -1.277 173.127 174.900 -0.826 0.000 1.127 353 G CA -0.217 44.421 45.100 -0.769 0.000 0.885 353 G HN 0.323 nan 8.290 nan 0.000 0.477 354 F N 0.457 120.106 119.950 -0.502 0.000 2.551 354 F HA 0.755 5.282 4.527 -0.000 0.000 0.316 354 F C 0.420 176.047 175.800 -0.288 0.000 1.089 354 F CA -0.583 57.208 58.000 -0.348 0.000 0.915 354 F CB 2.758 41.569 39.000 -0.317 0.000 1.186 354 F HN 0.713 nan 8.300 nan 0.000 0.456 355 A N 1.325 124.169 122.820 0.041 0.000 2.572 355 A HA 0.716 5.036 4.320 -0.000 0.000 0.295 355 A C -1.454 176.321 177.584 0.319 0.000 1.072 355 A CA -0.839 51.257 52.037 0.097 0.000 0.691 355 A CB 1.096 19.990 19.000 -0.176 0.000 1.291 355 A HN 0.463 nan 8.150 nan 0.000 0.404 356 V N 1.868 121.965 119.914 0.306 0.000 2.540 356 V HA 0.212 4.332 4.120 -0.000 0.000 0.297 356 V C 1.205 177.438 176.094 0.232 0.000 1.024 356 V CA 0.618 63.062 62.300 0.240 0.000 1.105 356 V CB 1.010 32.907 31.823 0.124 0.000 0.938 356 V HN 0.937 nan 8.190 nan 0.000 0.482 357 S N 4.372 120.165 115.700 0.155 0.000 2.548 357 S HA 0.393 4.863 4.470 -0.000 0.000 0.277 357 S C 1.231 175.962 174.600 0.219 0.000 1.315 357 S CA -0.175 58.145 58.200 0.199 0.000 1.050 357 S CB 1.281 64.573 63.200 0.155 0.000 0.918 357 S HN 1.000 nan 8.310 nan 0.000 0.497 358 A N 3.262 126.163 122.820 0.135 0.000 2.239 358 A HA 0.029 4.348 4.320 -0.000 0.000 0.209 358 A C 1.810 179.440 177.584 0.078 0.000 1.171 358 A CA 0.993 53.083 52.037 0.088 0.000 0.768 358 A CB -1.160 17.847 19.000 0.012 0.000 0.790 358 A HN 1.230 nan 8.150 nan 0.000 0.478 359 c N -1.881 116.777 118.600 0.097 0.000 3.336 359 c HA 0.425 4.995 4.570 -0.000 0.000 0.291 359 c C 0.914 175.039 174.090 0.059 0.000 1.363 359 c CA -0.113 56.251 56.329 0.059 0.000 1.737 359 c CB -2.077 40.462 42.510 0.048 0.000 2.274 359 c HN 0.715 nan 8.230 nan 0.000 0.663 360 H N 1.384 120.464 119.070 0.016 0.000 2.815 360 H HA 0.449 5.005 4.556 -0.000 0.000 0.350 360 H C 0.133 175.511 175.328 0.083 0.000 1.080 360 H CA 0.204 56.247 56.048 -0.009 0.000 1.433 360 H CB 0.579 30.277 29.762 -0.107 0.000 1.432 360 H HN 0.399 nan 8.280 nan 0.000 0.592 361 V N 3.456 123.314 119.914 -0.094 0.000 2.508 361 V HA 0.317 4.436 4.120 -0.000 0.000 0.281 361 V C -0.173 175.833 176.094 -0.147 0.000 1.041 361 V CA -0.441 61.762 62.300 -0.163 0.000 1.016 361 V CB 0.203 31.948 31.823 -0.131 0.000 0.984 361 V HN 1.127 nan 8.190 nan 0.000 0.478 362 H N 1.999 120.884 119.070 -0.309 0.000 3.046 362 H HA 0.577 5.133 4.556 -0.000 0.000 0.363 362 H C -1.299 173.954 175.328 -0.125 0.000 1.203 362 H CA -0.690 55.236 56.048 -0.204 0.000 1.169 362 H CB 1.728 31.395 29.762 -0.158 0.000 1.851 362 H HN 0.803 nan 8.280 nan 0.000 0.546 363 D N 0.460 120.824 120.400 -0.060 0.000 2.348 363 D HA 0.042 4.682 4.640 -0.000 0.000 0.249 363 D C 0.863 177.259 176.300 0.160 0.000 1.110 363 D CA -0.666 53.346 54.000 0.020 0.000 0.967 363 D CB 1.328 42.181 40.800 0.089 0.000 1.139 363 D HN 0.584 nan 8.370 nan 0.000 0.466 364 E N -0.431 119.882 120.200 0.188 0.000 2.510 364 E HA -0.053 4.296 4.350 -0.000 0.000 0.202 364 E C 0.153 176.720 176.600 -0.055 0.000 1.072 364 E CA 0.857 57.288 56.400 0.052 0.000 0.883 364 E CB -0.283 29.364 29.700 -0.088 0.000 0.818 364 E HN 0.571 nan 8.360 nan 0.000 0.548 365 F N -0.748 119.233 119.950 0.052 0.000 2.553 365 F HA 0.366 4.893 4.527 -0.000 0.000 0.282 365 F C 0.734 176.572 175.800 0.063 0.000 1.089 365 F CA 0.108 58.140 58.000 0.055 0.000 1.411 365 F CB 0.340 39.371 39.000 0.052 0.000 1.125 365 F HN -0.248 nan 8.300 nan 0.000 0.610 366 R N -0.559 120.103 120.500 0.270 0.000 2.686 366 R HA 0.653 4.992 4.340 -0.000 0.000 0.283 366 R C -1.115 175.287 176.300 0.169 0.000 0.978 366 R CA -0.473 55.734 56.100 0.178 0.000 0.897 366 R CB 2.195 32.585 30.300 0.150 0.000 1.192 366 R HN -0.154 nan 8.270 nan 0.000 0.457 367 T N 0.830 115.462 114.554 0.130 0.000 2.900 367 T HA 0.482 4.832 4.350 -0.000 0.000 0.295 367 T C -0.404 174.339 174.700 0.070 0.000 1.044 367 T CA -0.654 61.527 62.100 0.134 0.000 0.995 367 T CB 1.949 70.832 68.868 0.024 0.000 1.072 367 T HN 0.705 nan 8.240 nan 0.000 0.473 368 A N 1.710 124.538 122.820 0.014 0.000 2.466 368 A HA 0.711 5.031 4.320 -0.000 0.000 0.238 368 A C 0.362 177.895 177.584 -0.085 0.000 1.074 368 A CA 0.027 51.962 52.037 -0.171 0.000 0.774 368 A CB -0.217 18.394 19.000 -0.648 0.000 1.015 368 A HN 1.270 nan 8.150 nan 0.000 0.498 369 A N 0.419 123.295 122.820 0.095 0.000 2.609 369 A HA 0.671 4.991 4.320 -0.000 0.000 0.291 369 A C -1.289 176.358 177.584 0.106 0.000 1.096 369 A CA -0.397 51.694 52.037 0.092 0.000 0.684 369 A CB 1.314 20.332 19.000 0.031 0.000 1.282 369 A HN 1.485 nan 8.150 nan 0.000 0.412 370 V N 1.440 121.371 119.914 0.028 0.000 2.488 370 V HA 0.517 4.637 4.120 -0.000 0.000 0.293 370 V C -0.635 175.337 176.094 -0.203 0.000 1.027 370 V CA -0.310 61.934 62.300 -0.094 0.000 0.862 370 V CB 1.183 32.993 31.823 -0.021 0.000 1.008 370 V HN 0.939 nan 8.190 nan 0.000 0.428 371 E N 2.386 122.396 120.200 -0.317 0.000 2.343 371 E HA 0.898 5.248 4.350 -0.000 0.000 0.270 371 E C -0.025 176.129 176.600 -0.744 0.000 0.895 371 E CA -0.773 55.386 56.400 -0.402 0.000 0.767 371 E CB 2.955 32.590 29.700 -0.108 0.000 1.248 371 E HN 0.890 nan 8.360 nan 0.000 0.440 372 G N 1.237 109.418 108.800 -1.030 0.000 2.349 372 G HA2 0.378 4.338 3.960 -0.000 0.000 0.294 372 G HA3 0.378 4.338 3.960 -0.000 0.000 0.294 372 G C -2.965 171.539 174.900 -0.660 0.000 1.380 372 G CA -0.795 43.548 45.100 -1.262 0.000 0.811 372 G HN 0.388 nan 8.290 nan 0.000 0.519 373 P HA 0.778 nan 4.420 nan 0.000 0.281 373 P C -1.510 175.522 177.300 -0.447 0.000 1.264 373 P CA -0.452 62.519 63.100 -0.215 0.000 0.824 373 P CB 1.468 33.270 31.700 0.171 0.000 1.092 374 F N -1.126 118.859 119.950 0.059 0.000 2.593 374 F HA 0.341 4.868 4.527 -0.000 0.000 0.320 374 F C -0.002 175.848 175.800 0.084 0.000 1.060 374 F CA -0.992 57.056 58.000 0.079 0.000 0.940 374 F CB 1.928 41.016 39.000 0.147 0.000 1.268 374 F HN -0.073 nan 8.300 nan 0.000 0.475 375 V N 1.675 121.750 119.914 0.268 0.000 2.364 375 V HA 0.487 4.607 4.120 -0.000 0.000 0.272 375 V C -0.496 175.666 176.094 0.114 0.000 1.036 375 V CA -0.255 62.138 62.300 0.155 0.000 0.880 375 V CB 1.057 32.944 31.823 0.107 0.000 0.991 375 V HN 0.790 nan 8.190 nan 0.000 0.460 376 T N 6.602 121.211 114.554 0.091 0.000 2.937 376 T HA 0.580 4.930 4.350 -0.000 0.000 0.297 376 T C -0.376 174.346 174.700 0.037 0.000 0.991 376 T CA -0.413 61.709 62.100 0.038 0.000 0.990 376 T CB 1.092 69.977 68.868 0.028 0.000 0.991 376 T HN 0.305 nan 8.240 nan 0.000 0.440 377 L N 2.127 123.360 121.223 0.017 0.000 2.416 377 L HA 0.459 4.798 4.340 -0.000 0.000 0.262 377 L C 0.199 177.077 176.870 0.014 0.000 1.093 377 L CA -0.832 54.019 54.840 0.019 0.000 0.801 377 L CB 0.432 42.498 42.059 0.012 0.000 1.191 377 L HN 0.661 nan 8.230 nan 0.000 0.459 378 D N 1.028 121.439 120.400 0.018 0.000 2.751 378 D HA -0.224 4.416 4.640 -0.000 0.000 0.233 378 D C 1.058 177.372 176.300 0.023 0.000 1.149 378 D CA 0.791 54.801 54.000 0.016 0.000 0.682 378 D CB -0.647 40.156 40.800 0.005 0.000 1.068 378 D HN 0.596 nan 8.370 nan 0.000 0.429 379 M N -0.596 119.024 119.600 0.034 0.000 2.374 379 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 379 M C 1.915 178.246 176.300 0.052 0.000 1.067 379 M CA 1.310 56.637 55.300 0.045 0.000 1.103 379 M CB -0.024 32.610 32.600 0.057 0.000 1.402 379 M HN -0.083 nan 8.290 nan 0.000 0.444 380 E N 0.729 120.957 120.200 0.046 0.000 2.150 380 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 380 E C 1.281 177.909 176.600 0.046 0.000 0.985 380 E CA 0.951 57.379 56.400 0.047 0.000 0.814 380 E CB -0.162 29.560 29.700 0.037 0.000 0.752 380 E HN 0.382 nan 8.360 nan 0.000 0.466 381 D N -0.837 119.584 120.400 0.035 0.000 2.392 381 D HA -0.091 4.548 4.640 -0.000 0.000 0.228 381 D C 1.054 177.381 176.300 0.045 0.000 1.003 381 D CA 0.434 54.453 54.000 0.031 0.000 0.917 381 D CB -0.113 40.695 40.800 0.013 0.000 0.890 381 D HN 0.275 nan 8.370 nan 0.000 0.532 382 c N 0.569 119.205 118.600 0.059 0.000 2.495 382 c HA 0.191 4.761 4.570 -0.000 0.000 0.275 382 c C 1.667 175.833 174.090 0.126 0.000 1.392 382 c CA -0.321 56.056 56.329 0.080 0.000 1.766 382 c CB -0.746 41.819 42.510 0.091 0.000 1.933 382 c HN 0.227 nan 8.230 nan 0.000 0.519 383 G N -0.601 108.273 108.800 0.123 0.000 2.370 383 G HA2 0.395 4.354 3.960 -0.000 0.000 0.272 383 G HA3 0.395 4.354 3.960 -0.000 0.000 0.272 383 G C -0.960 174.058 174.900 0.196 0.000 1.208 383 G CA 0.086 45.282 45.100 0.159 0.000 0.856 383 G HN 0.389 nan 8.290 nan 0.000 0.500 384 Y N 3.174 123.547 120.300 0.123 0.000 2.304 384 Y HA 0.344 4.894 4.550 -0.000 0.000 0.328 384 Y C 0.332 176.300 175.900 0.113 0.000 1.123 384 Y CA -0.862 57.319 58.100 0.134 0.000 1.218 384 Y CB 0.738 39.326 38.460 0.214 0.000 1.207 384 Y HN 0.490 nan 8.280 nan 0.000 0.495 385 N N 0.000 118.294 118.700 -0.676 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 385 N CA 0.000 52.725 53.050 -0.541 0.000 0.885 385 N CB 0.000 38.325 38.487 -0.270 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667