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 2zjl_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YXXXKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGXXXX XXXXXXXXXV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSXXXXXXG FWLGEQLXXX XXXXXXXXXX PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVX XXXXXXXXXY KFAISQSSTG TCMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXGSFV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.692 176.600 0.154 0.000 1.382 1 E CA 0.000 56.484 56.400 0.140 0.000 0.976 1 E CB 0.000 29.791 29.700 0.153 0.000 0.812 2 M N 0.777 120.479 119.600 0.169 0.000 2.465 2 M HA 0.223 4.703 4.480 -0.001 0.000 0.249 2 M C 0.135 176.495 176.300 0.100 0.000 1.130 2 M CA 0.235 55.621 55.300 0.143 0.000 1.067 2 M CB 0.805 33.489 32.600 0.140 0.000 1.394 2 M HN -0.187 nan 8.290 nan 0.000 0.483 3 V N 2.574 122.544 119.914 0.093 0.000 2.585 3 V HA -0.045 4.075 4.120 -0.001 0.000 0.296 3 V C 0.555 176.660 176.094 0.017 0.000 1.035 3 V CA 0.652 62.987 62.300 0.060 0.000 1.084 3 V CB 0.548 32.403 31.823 0.054 0.000 0.953 3 V HN 0.558 nan 8.190 nan 0.000 0.483 4 D N 3.260 123.667 120.400 0.012 0.000 3.017 4 D HA -0.179 4.461 4.640 -0.001 0.000 0.220 4 D C 1.012 177.284 176.300 -0.045 0.000 1.141 4 D CA 1.095 55.086 54.000 -0.015 0.000 0.848 4 D CB -0.905 39.879 40.800 -0.027 0.000 1.102 4 D HN 0.859 nan 8.370 nan 0.000 0.427 5 N N 0.081 118.769 118.700 -0.021 0.000 2.461 5 N HA 0.008 4.748 4.740 -0.001 0.000 0.188 5 N C 0.474 175.986 175.510 0.003 0.000 1.134 5 N CA 0.302 53.343 53.050 -0.016 0.000 0.878 5 N CB -0.048 38.477 38.487 0.064 0.000 0.972 5 N HN 0.413 nan 8.380 nan 0.000 0.456 6 L N 0.212 121.428 121.223 -0.012 0.000 2.334 6 L HA 0.568 4.907 4.340 -0.001 0.000 0.276 6 L C 0.324 177.134 176.870 -0.099 0.000 1.014 6 L CA -0.875 53.948 54.840 -0.028 0.000 0.815 6 L CB 1.566 43.649 42.059 0.039 0.000 1.268 6 L HN -0.073 nan 8.230 nan 0.000 0.428 7 R N 0.891 121.170 120.500 -0.368 0.000 2.869 7 R HA 0.900 5.240 4.340 -0.001 0.000 0.263 7 R C -0.516 175.260 176.300 -0.874 0.000 1.066 7 R CA -0.842 54.933 56.100 -0.543 0.000 0.960 7 R CB 2.061 32.042 30.300 -0.531 0.000 1.221 7 R HN 0.835 nan 8.270 nan 0.000 0.474 8 G N 0.254 108.703 108.800 -0.585 0.000 2.313 8 G HA2 0.249 4.208 3.960 -0.001 0.000 0.296 8 G HA3 0.249 4.208 3.960 -0.001 0.000 0.296 8 G C -1.728 173.067 174.900 -0.174 0.000 1.356 8 G CA -0.797 44.085 45.100 -0.365 0.000 0.833 8 G HN 0.220 nan 8.290 nan 0.000 0.552 9 K N 0.143 120.493 120.400 -0.083 0.000 2.259 9 K HA 0.623 4.943 4.320 -0.001 0.000 0.252 9 K C -0.023 176.507 176.600 -0.117 0.000 0.936 9 K CA -0.627 55.623 56.287 -0.061 0.000 0.810 9 K CB 2.085 34.602 32.500 0.028 0.000 1.143 9 K HN 0.448 nan 8.250 nan 0.000 0.427 10 S N 0.843 116.484 115.700 -0.100 0.000 2.555 10 S HA 0.188 4.657 4.470 -0.001 0.000 0.293 10 S C 1.079 175.648 174.600 -0.052 0.000 1.248 10 S CA 1.438 59.586 58.200 -0.086 0.000 1.096 10 S CB -0.554 62.613 63.200 -0.054 0.000 0.881 10 S HN 0.875 nan 8.310 nan 0.000 0.498 11 G N 4.153 112.922 108.800 -0.051 0.000 2.175 11 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.244 11 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.244 11 G C 0.404 175.292 174.900 -0.021 0.000 0.982 11 G CA 0.474 45.561 45.100 -0.022 0.000 0.641 11 G HN 0.681 nan 8.290 nan 0.000 0.527 12 Q N -0.276 119.500 119.800 -0.040 0.000 2.189 12 Q HA 0.466 4.806 4.340 -0.001 0.000 0.223 12 Q C 1.206 177.146 176.000 -0.098 0.000 0.828 12 Q CA 0.365 56.165 55.803 -0.006 0.000 0.967 12 Q CB 1.461 30.266 28.738 0.112 0.000 1.139 12 Q HN 1.659 nan 8.270 nan 0.000 0.497 13 G N 0.739 109.458 108.800 -0.135 0.000 2.796 13 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.571 13 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.571 13 G C -1.200 173.572 174.900 -0.214 0.000 1.370 13 G CA -0.847 44.184 45.100 -0.115 0.000 0.856 13 G HN 0.160 nan 8.290 nan 0.000 0.538 14 Y N -0.073 120.162 120.300 -0.109 0.000 2.387 14 Y HA 0.673 5.222 4.550 -0.001 0.000 0.336 14 Y C 0.613 176.458 175.900 -0.092 0.000 1.067 14 Y CA -0.276 57.743 58.100 -0.135 0.000 1.114 14 Y CB 1.831 40.220 38.460 -0.119 0.000 1.208 14 Y HN 0.806 nan 8.280 nan 0.000 0.458 15 Y N -0.075 120.259 120.300 0.057 0.000 2.524 15 Y HA 0.824 5.373 4.550 -0.001 0.000 0.344 15 Y C -1.538 174.392 175.900 0.051 0.000 1.012 15 Y CA -1.777 56.335 58.100 0.021 0.000 1.068 15 Y CB 0.902 39.383 38.460 0.036 0.000 1.249 15 Y HN 0.438 nan 8.280 nan 0.000 0.468 16 V N 2.248 122.305 119.914 0.239 0.000 2.715 16 V HA 0.376 4.495 4.120 -0.001 0.000 0.310 16 V C -0.642 175.568 176.094 0.194 0.000 1.054 16 V CA -0.923 61.474 62.300 0.162 0.000 0.928 16 V CB 1.781 33.634 31.823 0.051 0.000 1.007 16 V HN 0.983 nan 8.190 nan 0.000 0.437 17 E N 5.169 125.480 120.200 0.186 0.000 2.316 17 E HA 0.429 4.779 4.350 -0.001 0.000 0.275 17 E C -0.797 175.835 176.600 0.053 0.000 1.029 17 E CA -0.109 56.374 56.400 0.139 0.000 0.871 17 E CB 0.744 30.544 29.700 0.168 0.000 1.022 17 E HN 0.645 nan 8.360 nan 0.000 0.418 18 M N 2.174 121.789 119.600 0.026 0.000 2.631 18 M HA 0.334 4.814 4.480 -0.001 0.000 0.288 18 M C -0.645 175.651 176.300 -0.007 0.000 1.260 18 M CA -0.964 54.322 55.300 -0.022 0.000 0.842 18 M CB 2.481 35.046 32.600 -0.059 0.000 1.743 18 M HN 0.535 nan 8.290 nan 0.000 0.461 19 T N -0.360 114.184 114.554 -0.017 0.000 2.863 19 T HA 0.820 5.169 4.350 -0.001 0.000 0.285 19 T C -0.624 174.078 174.700 0.004 0.000 1.009 19 T CA -0.794 61.304 62.100 -0.004 0.000 0.989 19 T CB 1.538 70.403 68.868 -0.005 0.000 1.004 19 T HN 0.666 nan 8.240 nan 0.000 0.455 20 V N -0.909 118.999 119.914 -0.010 0.000 2.823 20 V HA 0.996 5.115 4.120 -0.001 0.000 0.312 20 V C 0.547 176.667 176.094 0.043 0.000 1.072 20 V CA 0.056 62.331 62.300 -0.041 0.000 0.937 20 V CB 0.615 32.252 31.823 -0.310 0.000 1.013 20 V HN 1.980 nan 8.190 nan 0.000 0.430 21 G N 2.880 111.744 108.800 0.108 0.000 2.828 21 G HA2 0.080 4.040 3.960 -0.001 0.000 0.463 21 G HA3 0.080 4.040 3.960 -0.001 0.000 0.463 21 G C -0.359 174.613 174.900 0.121 0.000 1.394 21 G CA -0.256 44.956 45.100 0.187 0.000 0.862 21 G HN 1.856 nan 8.290 nan 0.000 0.540 22 S N 2.300 118.070 115.700 0.117 0.000 2.707 22 S HA 0.696 5.166 4.470 -0.001 0.000 0.303 22 S C -2.247 172.392 174.600 0.066 0.000 1.132 22 S CA -0.667 57.580 58.200 0.078 0.000 1.046 22 S CB 2.667 65.909 63.200 0.070 0.000 1.004 22 S HN 0.805 nan 8.310 nan 0.000 0.483 23 P HA 0.252 nan 4.420 nan 0.000 0.270 23 P C -2.861 174.466 177.300 0.044 0.000 1.223 23 P CA -1.470 61.653 63.100 0.037 0.000 0.785 23 P CB -0.858 30.855 31.700 0.023 0.000 0.923 24 P HA 0.090 nan 4.420 nan 0.000 0.264 24 P C -0.524 176.792 177.300 0.026 0.000 1.193 24 P CA 0.602 63.721 63.100 0.031 0.000 0.763 24 P CB 0.156 31.864 31.700 0.015 0.000 0.810 25 Q N 1.532 121.353 119.800 0.036 0.000 2.347 25 Q HA 0.295 4.635 4.340 -0.001 0.000 0.262 25 Q C -0.305 175.700 176.000 0.008 0.000 0.980 25 Q CA -0.439 55.380 55.803 0.026 0.000 0.867 25 Q CB 0.930 29.709 28.738 0.068 0.000 1.242 25 Q HN 0.351 nan 8.270 nan 0.000 0.453 26 T N 3.977 118.528 114.554 -0.004 0.000 2.814 26 T HA 0.427 4.777 4.350 -0.001 0.000 0.297 26 T C -0.174 174.523 174.700 -0.005 0.000 0.956 26 T CA -0.072 62.025 62.100 -0.004 0.000 1.123 26 T CB 0.195 69.060 68.868 -0.005 0.000 0.902 26 T HN 0.331 nan 8.240 nan 0.000 0.528 27 L N 3.396 124.623 121.223 0.006 0.000 2.393 27 L HA 0.468 4.807 4.340 -0.001 0.000 0.260 27 L C -0.031 176.856 176.870 0.029 0.000 1.002 27 L CA -1.049 53.796 54.840 0.009 0.000 0.818 27 L CB 2.194 44.262 42.059 0.016 0.000 1.369 27 L HN 0.548 nan 8.230 nan 0.000 0.412 28 N N 2.417 121.118 118.700 0.001 0.000 2.434 28 N HA 0.526 5.266 4.740 -0.001 0.000 0.272 28 N C -1.201 174.357 175.510 0.079 0.000 1.040 28 N CA -0.508 52.545 53.050 0.004 0.000 0.956 28 N CB 1.246 39.559 38.487 -0.289 0.000 1.108 28 N HN 0.245 nan 8.380 nan 0.000 0.481 29 I N 3.381 124.043 120.570 0.153 0.000 2.447 29 I HA 0.237 4.407 4.170 -0.001 0.000 0.287 29 I C -0.001 176.183 176.117 0.113 0.000 1.023 29 I CA -0.612 60.776 61.300 0.146 0.000 1.083 29 I CB 1.425 39.516 38.000 0.151 0.000 1.245 29 I HN 0.412 nan 8.210 nan 0.000 0.434 30 L N 5.770 126.985 121.223 -0.012 0.000 2.578 30 L HA 0.050 4.390 4.340 -0.001 0.000 0.279 30 L C 0.134 176.960 176.870 -0.073 0.000 1.227 30 L CA 0.061 54.816 54.840 -0.142 0.000 0.900 30 L CB 0.212 41.997 42.059 -0.457 0.000 1.144 30 L HN 0.255 nan 8.230 nan 0.000 0.496 31 V N 2.760 122.639 119.914 -0.058 0.000 2.348 31 V HA 0.189 4.308 4.120 -0.001 0.000 0.270 31 V C -0.292 175.745 176.094 -0.094 0.000 1.037 31 V CA -0.167 62.078 62.300 -0.092 0.000 0.872 31 V CB 1.299 33.065 31.823 -0.095 0.000 1.002 31 V HN 0.647 nan 8.190 nan 0.000 0.464 32 D N 3.133 123.474 120.400 -0.099 0.000 2.469 32 D HA 0.248 4.887 4.640 -0.001 0.000 0.251 32 D C 1.052 177.326 176.300 -0.042 0.000 1.173 32 D CA -0.219 53.748 54.000 -0.056 0.000 0.882 32 D CB 1.939 42.723 40.800 -0.028 0.000 1.129 32 D HN 0.565 nan 8.370 nan 0.000 0.549 33 T N -0.131 114.405 114.554 -0.030 0.000 3.148 33 T HA 0.158 4.508 4.350 -0.001 0.000 0.253 33 T C 1.499 176.332 174.700 0.222 0.000 1.134 33 T CA 0.351 62.486 62.100 0.060 0.000 1.051 33 T CB 0.223 69.023 68.868 -0.113 0.000 0.959 33 T HN 0.296 nan 8.240 nan 0.000 0.525 34 G N 0.885 109.776 108.800 0.152 0.000 3.088 34 G HA2 0.405 4.365 3.960 -0.001 0.000 0.217 34 G HA3 0.405 4.365 3.960 -0.001 0.000 0.217 34 G C 0.411 175.401 174.900 0.150 0.000 1.159 34 G CA 0.168 45.394 45.100 0.211 0.000 0.760 34 G HN 0.748 nan 8.290 nan 0.000 0.550 35 S N -1.750 113.999 115.700 0.082 0.000 2.685 35 S HA 0.673 5.142 4.470 -0.001 0.000 0.282 35 S C -0.032 174.593 174.600 0.041 0.000 1.159 35 S CA -0.256 57.984 58.200 0.067 0.000 0.833 35 S CB 1.956 65.259 63.200 0.172 0.000 1.151 35 S HN -0.054 nan 8.310 nan 0.000 0.485 36 S N 0.018 115.756 115.700 0.065 0.000 2.960 36 S HA 0.360 4.829 4.470 -0.001 0.000 0.256 36 S C -0.563 174.121 174.600 0.140 0.000 1.017 36 S CA -0.487 57.754 58.200 0.068 0.000 1.144 36 S CB -0.371 62.845 63.200 0.026 0.000 1.109 36 S HN 0.696 nan 8.310 nan 0.000 0.638 37 N N 1.278 120.096 118.700 0.196 0.000 2.430 37 N HA 0.469 5.208 4.740 -0.001 0.000 0.292 37 N C -1.313 174.367 175.510 0.284 0.000 1.051 37 N CA -0.418 52.787 53.050 0.257 0.000 0.917 37 N CB 0.989 39.686 38.487 0.349 0.000 1.164 37 N HN 0.274 nan 8.380 nan 0.000 0.484 38 F N 2.243 122.247 119.950 0.090 0.000 2.371 38 F HA 0.625 5.151 4.527 -0.001 0.000 0.363 38 F C -0.396 175.388 175.800 -0.026 0.000 1.122 38 F CA -0.632 57.375 58.000 0.012 0.000 1.129 38 F CB 0.298 39.305 39.000 0.011 0.000 1.173 38 F HN 0.436 nan 8.300 nan 0.000 0.489 39 A N 6.121 128.677 122.820 -0.440 0.000 2.422 39 A HA 0.732 5.051 4.320 -0.001 0.000 0.302 39 A C -1.434 175.812 177.584 -0.563 0.000 1.041 39 A CA -0.548 51.119 52.037 -0.618 0.000 0.708 39 A CB 1.544 19.933 19.000 -1.019 0.000 1.257 39 A HN 0.899 nan 8.150 nan 0.000 0.414 40 V N -0.240 119.410 119.914 -0.440 0.000 2.876 40 V HA 0.933 5.053 4.120 -0.001 0.000 0.312 40 V C 0.420 176.538 176.094 0.039 0.000 1.085 40 V CA -0.291 61.904 62.300 -0.175 0.000 0.945 40 V CB 1.306 32.972 31.823 -0.262 0.000 1.017 40 V HN 1.669 nan 8.190 nan 0.000 0.428 41 G N 1.462 110.384 108.800 0.205 0.000 2.305 41 G HA2 0.495 4.454 3.960 -0.001 0.000 0.243 41 G HA3 0.495 4.454 3.960 -0.001 0.000 0.243 41 G C 0.603 175.603 174.900 0.167 0.000 1.288 41 G CA 0.240 45.451 45.100 0.185 0.000 0.901 41 G HN 1.861 nan 8.290 nan 0.000 0.516 42 A N 1.684 124.579 122.820 0.125 0.000 2.508 42 A HA 0.772 5.092 4.320 -0.001 0.000 0.250 42 A C 1.019 178.606 177.584 0.004 0.000 1.208 42 A CA 0.927 53.037 52.037 0.121 0.000 0.960 42 A CB 0.343 19.383 19.000 0.066 0.000 1.099 42 A HN 1.592 nan 8.150 nan 0.000 0.542 43 A N 0.538 123.252 122.820 -0.176 0.000 2.454 43 A HA 0.729 5.049 4.320 -0.001 0.000 0.302 43 A C -2.932 174.185 177.584 -0.779 0.000 1.079 43 A CA -1.780 50.013 52.037 -0.406 0.000 0.731 43 A CB 0.849 19.742 19.000 -0.178 0.000 1.299 43 A HN -0.008 nan 8.150 nan 0.000 0.413 44 P HA -0.003 nan 4.420 nan 0.000 0.235 44 P C -0.345 176.734 177.300 -0.369 0.000 1.765 44 P CA 0.233 62.849 63.100 -0.807 0.000 1.034 44 P CB -0.709 30.685 31.700 -0.511 0.000 1.984 45 H N 3.214 122.047 119.070 -0.396 0.000 2.964 45 H HA 0.032 4.587 4.556 -0.001 0.000 0.328 45 H C -1.295 173.861 175.328 -0.286 0.000 1.030 45 H CA -0.937 54.926 56.048 -0.309 0.000 1.445 45 H CB 0.814 30.393 29.762 -0.305 0.000 1.449 45 H HN 0.070 nan 8.280 nan 0.000 0.581 46 P HA -0.158 nan 4.420 nan 0.000 0.217 46 P C 1.213 178.545 177.300 0.053 0.000 1.148 46 P CA 1.416 64.374 63.100 -0.237 0.000 0.828 46 P CB -0.089 31.403 31.700 -0.346 0.000 0.783 47 F N -1.612 118.383 119.950 0.075 0.000 2.558 47 F HA 0.018 4.545 4.527 -0.001 0.000 0.298 47 F C 1.177 176.844 175.800 -0.220 0.000 1.119 47 F CA -0.452 57.528 58.000 -0.033 0.000 1.451 47 F CB -0.133 38.892 39.000 0.043 0.000 1.091 47 F HN -0.168 nan 8.300 nan 0.000 0.563 48 L N 0.103 121.296 121.223 -0.050 0.000 2.349 48 L HA 0.102 4.442 4.340 -0.001 0.000 0.275 48 L C 1.020 177.812 176.870 -0.129 0.000 1.115 48 L CA -0.325 54.401 54.840 -0.190 0.000 0.820 48 L CB 0.925 42.823 42.059 -0.269 0.000 1.135 48 L HN 0.048 nan 8.230 nan 0.000 0.445 49 H N 2.127 121.133 119.070 -0.107 0.000 2.428 49 H HA 0.027 4.582 4.556 -0.001 0.000 0.296 49 H C 0.218 175.526 175.328 -0.034 0.000 1.062 49 H CA 0.944 56.952 56.048 -0.067 0.000 1.350 49 H CB 0.216 29.920 29.762 -0.096 0.000 1.403 49 H HN 0.502 nan 8.280 nan 0.000 0.533 50 R N -1.396 119.160 120.500 0.093 0.000 2.741 50 R HA 0.369 4.709 4.340 -0.001 0.000 0.274 50 R C -1.803 174.557 176.300 0.099 0.000 1.029 50 R CA -1.113 54.994 56.100 0.013 0.000 0.880 50 R CB 1.542 31.808 30.300 -0.057 0.000 1.264 50 R HN 0.141 nan 8.270 nan 0.000 0.465 51 Y N -2.721 117.561 120.300 -0.031 0.000 2.641 51 Y HA 0.453 5.003 4.550 -0.001 0.000 0.333 51 Y C -1.669 174.268 175.900 0.062 0.000 1.174 51 Y CA -1.625 56.465 58.100 -0.016 0.000 1.057 51 Y CB 0.619 39.046 38.460 -0.056 0.000 1.322 51 Y HN 0.589 nan 8.280 nan 0.000 0.457 52 Y N 3.063 123.409 120.300 0.077 0.000 2.537 52 Y HA 0.294 4.843 4.550 -0.001 0.000 0.339 52 Y C -0.405 175.510 175.900 0.026 0.000 1.066 52 Y CA -0.611 57.491 58.100 0.003 0.000 1.357 52 Y CB 0.777 39.229 38.460 -0.013 0.000 1.175 52 Y HN 0.713 nan 8.280 nan 0.000 0.525 53 Q N 7.285 127.030 119.800 -0.092 0.000 2.563 53 Q HA 0.253 4.593 4.340 -0.001 0.000 0.232 53 Q C 1.022 176.779 176.000 -0.405 0.000 1.106 53 Q CA -0.396 55.279 55.803 -0.214 0.000 0.913 53 Q CB 0.827 29.482 28.738 -0.138 0.000 1.175 53 Q HN 0.801 nan 8.270 nan 0.000 0.540 54 R N 1.086 121.136 120.500 -0.749 0.000 2.117 54 R HA -0.220 4.119 4.340 -0.001 0.000 0.243 54 R C 2.145 178.178 176.300 -0.445 0.000 1.143 54 R CA 1.608 57.185 56.100 -0.871 0.000 0.968 54 R CB 0.041 29.602 30.300 -1.232 0.000 0.863 54 R HN 0.592 nan 8.270 nan 0.000 0.444 55 Q N 1.079 120.700 119.800 -0.298 0.000 2.364 55 Q HA -0.149 4.191 4.340 -0.001 0.000 0.209 55 Q C 1.587 177.537 176.000 -0.084 0.000 0.977 55 Q CA 1.470 57.182 55.803 -0.151 0.000 0.885 55 Q CB -0.129 28.544 28.738 -0.108 0.000 0.941 55 Q HN 0.450 nan 8.270 nan 0.000 0.464 56 L N 0.833 122.003 121.223 -0.088 0.000 2.567 56 L HA 0.188 4.528 4.340 -0.001 0.000 0.225 56 L C 1.046 177.921 176.870 0.007 0.000 1.119 56 L CA -0.050 54.769 54.840 -0.035 0.000 0.871 56 L CB 0.311 42.348 42.059 -0.037 0.000 1.036 56 L HN 0.015 nan 8.230 nan 0.000 0.459 57 S N -0.507 115.204 115.700 0.019 0.000 2.422 57 S HA 0.163 4.633 4.470 -0.001 0.000 0.308 57 S C 1.231 175.903 174.600 0.120 0.000 1.097 57 S CA -0.403 57.857 58.200 0.099 0.000 1.099 57 S CB 1.260 64.575 63.200 0.193 0.000 0.976 57 S HN 0.302 nan 8.310 nan 0.000 0.471 58 S N 3.122 118.882 115.700 0.100 0.000 2.453 58 S HA -0.092 4.377 4.470 -0.001 0.000 0.231 58 S C 1.514 176.180 174.600 0.109 0.000 1.005 58 S CA 1.150 59.405 58.200 0.091 0.000 0.949 58 S CB -0.770 62.467 63.200 0.062 0.000 0.774 58 S HN 0.858 nan 8.310 nan 0.000 0.510 59 T N -2.239 112.394 114.554 0.132 0.000 3.086 59 T HA 0.211 4.560 4.350 -0.001 0.000 0.250 59 T C 0.334 175.125 174.700 0.152 0.000 1.074 59 T CA -0.567 61.604 62.100 0.118 0.000 0.988 59 T CB -0.750 68.178 68.868 0.101 0.000 0.988 59 T HN 0.452 nan 8.240 nan 0.000 0.530 60 Y N 3.072 123.428 120.300 0.094 0.000 2.597 60 Y HA 0.379 4.928 4.550 -0.001 0.000 0.336 60 Y C 0.131 176.077 175.900 0.077 0.000 1.216 60 Y CA -0.724 57.443 58.100 0.112 0.000 1.463 60 Y CB 0.415 38.935 38.460 0.100 0.000 1.303 60 Y HN 0.052 nan 8.280 nan 0.000 0.576 61 R N 4.622 124.635 120.500 -0.811 0.000 2.538 61 R HA 0.180 4.520 4.340 -0.001 0.000 0.292 61 R C -1.596 174.175 176.300 -0.880 0.000 1.008 61 R CA -1.056 54.638 56.100 -0.677 0.000 0.896 61 R CB 1.334 31.478 30.300 -0.261 0.000 1.187 61 R HN 0.651 nan 8.270 nan 0.000 0.440 62 D N 2.617 122.648 120.400 -0.615 0.000 2.304 62 D HA 0.115 4.754 4.640 -0.001 0.000 0.250 62 D C 0.564 176.803 176.300 -0.102 0.000 1.107 62 D CA -0.083 53.770 54.000 -0.245 0.000 0.885 62 D CB 1.323 42.127 40.800 0.007 0.000 1.192 62 D HN 0.468 nan 8.370 nan 0.000 0.436 63 L N 3.176 124.386 121.223 -0.022 0.000 2.607 63 L HA 0.219 4.559 4.340 -0.001 0.000 0.228 63 L C 0.758 177.645 176.870 0.027 0.000 1.123 63 L CA -0.133 54.711 54.840 0.005 0.000 0.890 63 L CB -0.024 42.052 42.059 0.028 0.000 1.103 63 L HN 0.422 nan 8.230 nan 0.000 0.468 64 R N 0.596 121.122 120.500 0.043 0.000 3.333 64 R HA -0.205 4.134 4.340 -0.001 0.000 0.256 64 R C -0.130 176.197 176.300 0.045 0.000 1.010 64 R CA 0.602 56.730 56.100 0.046 0.000 0.680 64 R CB -1.741 28.578 30.300 0.031 0.000 1.102 64 R HN 0.256 nan 8.270 nan 0.000 0.440 65 K N -0.442 119.992 120.400 0.058 0.000 2.527 65 K HA 0.589 4.909 4.320 -0.001 0.000 0.260 65 K C -0.498 176.143 176.600 0.069 0.000 0.937 65 K CA -0.223 56.097 56.287 0.054 0.000 0.826 65 K CB 2.123 34.652 32.500 0.049 0.000 1.359 65 K HN 0.168 nan 8.250 nan 0.000 0.434 66 G N 0.773 109.609 108.800 0.060 0.000 2.432 66 G HA2 0.616 4.576 3.960 -0.001 0.000 0.331 66 G HA3 0.616 4.576 3.960 -0.001 0.000 0.331 66 G C -1.608 173.330 174.900 0.063 0.000 1.170 66 G CA -0.551 44.592 45.100 0.071 0.000 0.943 66 G HN 0.377 nan 8.290 nan 0.000 0.483 67 V N 1.466 121.421 119.914 0.070 0.000 2.638 67 V HA 0.665 4.784 4.120 -0.001 0.000 0.306 67 V C -1.901 174.147 176.094 -0.076 0.000 1.052 67 V CA -0.985 61.321 62.300 0.009 0.000 0.885 67 V CB 1.670 33.509 31.823 0.027 0.000 0.999 67 V HN 0.735 nan 8.190 nan 0.000 0.424 68 Y N 5.435 125.575 120.300 -0.268 0.000 2.328 68 Y HA 0.711 5.261 4.550 -0.001 0.000 0.333 68 Y C -0.652 174.910 175.900 -0.564 0.000 0.958 68 Y CA -0.518 57.360 58.100 -0.370 0.000 1.167 68 Y CB 1.862 40.185 38.460 -0.228 0.000 1.151 68 Y HN 0.447 nan 8.280 nan 0.000 0.470 69 V N 9.281 128.481 119.914 -1.191 0.000 2.325 69 V HA 0.393 4.513 4.120 -0.001 0.000 0.280 69 V C -2.422 172.916 176.094 -1.260 0.000 1.016 69 V CA -1.747 59.795 62.300 -1.264 0.000 0.818 69 V CB 1.127 31.814 31.823 -1.895 0.000 1.019 69 V HN 0.638 nan 8.190 nan 0.000 0.434 70 P HA 0.536 nan 4.420 nan 0.000 0.290 70 P C -1.445 175.563 177.300 -0.486 0.000 1.275 70 P CA -0.412 62.378 63.100 -0.517 0.000 0.841 70 P CB 1.315 32.935 31.700 -0.133 0.000 1.042 76 W N 0.332 121.251 121.300 -0.635 0.000 3.031 76 W HA 0.787 5.447 4.660 -0.001 0.000 0.337 76 W C -1.490 174.674 176.519 -0.593 0.000 1.187 76 W CA -0.510 56.477 57.345 -0.597 0.000 1.166 76 W CB 1.522 30.486 29.460 -0.826 0.000 1.437 76 W HN 0.883 nan 8.180 nan 0.000 0.551 77 E N 0.695 120.880 120.200 -0.026 0.000 2.293 77 E HA 0.650 5.000 4.350 -0.001 0.000 0.270 77 E C -0.775 175.973 176.600 0.247 0.000 0.879 77 E CA -0.612 55.770 56.400 -0.029 0.000 0.756 77 E CB 2.532 32.221 29.700 -0.018 0.000 1.208 77 E HN 0.779 nan 8.360 nan 0.000 0.428 78 G N 2.088 111.040 108.800 0.253 0.000 2.695 78 G HA2 0.392 4.352 3.960 -0.001 0.000 0.290 78 G HA3 0.392 4.352 3.960 -0.001 0.000 0.290 78 G C -1.377 173.631 174.900 0.178 0.000 1.410 78 G CA -0.668 44.587 45.100 0.258 0.000 0.844 78 G HN 0.482 nan 8.290 nan 0.000 0.478 79 E N 0.127 120.418 120.200 0.152 0.000 2.151 79 E HA 0.421 4.771 4.350 -0.001 0.000 0.275 79 E C -0.442 176.259 176.600 0.168 0.000 0.936 79 E CA -0.431 56.052 56.400 0.139 0.000 0.777 79 E CB 2.335 32.105 29.700 0.118 0.000 1.108 79 E HN 0.242 nan 8.360 nan 0.000 0.401 80 L N 2.366 123.682 121.223 0.155 0.000 2.350 80 L HA 0.634 4.973 4.340 -0.001 0.000 0.275 80 L C 0.677 177.647 176.870 0.166 0.000 1.099 80 L CA -0.122 54.813 54.840 0.158 0.000 0.808 80 L CB 1.090 43.224 42.059 0.125 0.000 1.149 80 L HN 0.670 nan 8.230 nan 0.000 0.442 81 G N 0.436 109.345 108.800 0.183 0.000 2.606 81 G HA2 0.627 4.587 3.960 -0.001 0.000 0.300 81 G HA3 0.627 4.587 3.960 -0.001 0.000 0.300 81 G C -1.279 173.689 174.900 0.114 0.000 1.360 81 G CA -0.198 44.977 45.100 0.123 0.000 0.783 81 G HN 0.537 nan 8.290 nan 0.000 0.484 82 T N -1.930 112.638 114.554 0.022 0.000 2.907 82 T HA 0.763 5.113 4.350 -0.001 0.000 0.292 82 T C -1.440 173.333 174.700 0.120 0.000 1.043 82 T CA -0.629 61.520 62.100 0.081 0.000 1.003 82 T CB 2.881 71.768 68.868 0.033 0.000 1.084 82 T HN 0.597 nan 8.240 nan 0.000 0.483 83 D N 0.145 120.649 120.400 0.173 0.000 2.692 83 D HA 0.336 4.976 4.640 -0.001 0.000 0.290 83 D C -1.040 175.347 176.300 0.145 0.000 1.281 83 D CA -0.671 53.446 54.000 0.195 0.000 0.804 83 D CB 1.859 42.850 40.800 0.319 0.000 1.331 83 D HN 0.663 nan 8.370 nan 0.000 0.432 84 L N 1.233 122.532 121.223 0.127 0.000 2.319 84 L HA 0.449 4.788 4.340 -0.001 0.000 0.280 84 L C -0.247 176.679 176.870 0.095 0.000 1.099 84 L CA -0.546 54.351 54.840 0.095 0.000 0.828 84 L CB 1.136 43.240 42.059 0.075 0.000 1.150 84 L HN 0.067 nan 8.230 nan 0.000 0.442 85 V N 2.466 122.442 119.914 0.103 0.000 2.604 85 V HA 0.557 4.676 4.120 -0.001 0.000 0.305 85 V C -0.152 175.993 176.094 0.085 0.000 1.043 85 V CA -0.413 61.945 62.300 0.096 0.000 0.888 85 V CB 1.988 33.890 31.823 0.132 0.000 0.995 85 V HN 0.810 nan 8.190 nan 0.000 0.429 86 S N 3.695 119.414 115.700 0.031 0.000 2.595 86 S HA 0.738 5.208 4.470 -0.001 0.000 0.281 86 S C -0.792 173.796 174.600 -0.019 0.000 1.117 86 S CA -0.542 57.672 58.200 0.024 0.000 0.873 86 S CB 1.962 65.168 63.200 0.011 0.000 1.108 86 S HN 0.558 nan 8.310 nan 0.000 0.477 87 I N 2.866 123.433 120.570 -0.006 0.000 2.428 87 I HA 0.289 4.459 4.170 -0.001 0.000 0.279 87 I C -1.980 174.114 176.117 -0.038 0.000 1.040 87 I CA -2.141 59.143 61.300 -0.026 0.000 1.171 87 I CB 1.644 39.641 38.000 -0.004 0.000 1.312 87 I HN 0.390 nan 8.210 nan 0.000 0.470 88 P HA -0.212 nan 4.420 nan 0.000 0.216 88 P C 0.571 177.708 177.300 -0.272 0.000 1.167 88 P CA 1.625 64.584 63.100 -0.235 0.000 0.914 88 P CB 0.020 31.491 31.700 -0.382 0.000 0.793 89 H N -0.972 118.120 119.070 0.037 0.000 2.713 89 H HA 0.494 5.050 4.556 -0.001 0.000 0.294 89 H C 1.089 176.447 175.328 0.050 0.000 1.366 89 H CA 0.246 56.321 56.048 0.045 0.000 1.139 89 H CB -0.524 29.263 29.762 0.043 0.000 1.487 89 H HN 0.156 nan 8.280 nan 0.000 0.504 90 G N 0.922 109.786 108.800 0.105 0.000 3.085 90 G HA2 0.296 4.255 3.960 -0.001 0.000 0.264 90 G HA3 0.296 4.255 3.960 -0.001 0.000 0.264 90 G C -2.657 172.298 174.900 0.091 0.000 1.206 90 G CA -1.085 44.072 45.100 0.095 0.000 0.809 90 G HN -0.026 nan 8.290 nan 0.000 0.592 91 P HA 0.147 nan 4.420 nan 0.000 0.271 91 P C -0.629 176.704 177.300 0.055 0.000 1.218 91 P CA -0.186 62.962 63.100 0.080 0.000 0.780 91 P CB 0.858 32.594 31.700 0.059 0.000 0.901 92 N N 0.765 119.498 118.700 0.055 0.000 3.254 92 N HA 0.188 4.928 4.740 -0.001 0.000 0.308 92 N C -0.090 175.438 175.510 0.028 0.000 1.281 92 N CA -0.263 52.809 53.050 0.037 0.000 1.212 92 N CB -0.050 38.459 38.487 0.038 0.000 1.478 92 N HN 0.264 nan 8.380 nan 0.000 0.548 93 V N -2.244 117.682 119.914 0.021 0.000 3.078 93 V HA 0.646 4.766 4.120 -0.001 0.000 0.311 93 V C -0.175 175.923 176.094 0.007 0.000 1.138 93 V CA -0.671 61.633 62.300 0.008 0.000 1.007 93 V CB 2.118 33.934 31.823 -0.012 0.000 1.045 93 V HN -0.081 nan 8.190 nan 0.000 0.432 94 T N 2.400 116.955 114.554 0.001 0.000 2.881 94 T HA 0.708 5.058 4.350 -0.001 0.000 0.291 94 T C -0.416 174.278 174.700 -0.009 0.000 0.990 94 T CA -0.390 61.716 62.100 0.010 0.000 0.976 94 T CB 1.352 70.231 68.868 0.019 0.000 0.970 94 T HN 1.398 nan 8.240 nan 0.000 0.438 95 V N 1.307 121.217 119.914 -0.006 0.000 2.815 95 V HA 0.727 4.846 4.120 -0.001 0.000 0.314 95 V C -0.104 175.995 176.094 0.008 0.000 1.064 95 V CA -1.567 60.707 62.300 -0.044 0.000 0.952 95 V CB 1.795 33.521 31.823 -0.162 0.000 1.020 95 V HN 0.836 nan 8.190 nan 0.000 0.439 96 R N 2.048 122.545 120.500 -0.005 0.000 2.216 96 R HA 0.738 5.077 4.340 -0.001 0.000 0.332 96 R C -0.254 176.069 176.300 0.037 0.000 1.056 96 R CA 0.353 56.472 56.100 0.031 0.000 0.901 96 R CB 0.603 30.914 30.300 0.017 0.000 1.039 96 R HN 1.206 nan 8.270 nan 0.000 0.456 97 A N 4.142 127.027 122.820 0.110 0.000 2.423 97 A HA 0.440 4.760 4.320 -0.001 0.000 0.304 97 A C -1.024 176.683 177.584 0.206 0.000 1.104 97 A CA -1.094 51.039 52.037 0.160 0.000 0.757 97 A CB 1.235 20.410 19.000 0.293 0.000 1.313 97 A HN 0.779 nan 8.150 nan 0.000 0.423 98 N N 0.551 119.377 118.700 0.209 0.000 2.492 98 N HA 0.357 5.096 4.740 -0.001 0.000 0.262 98 N C -0.851 174.842 175.510 0.305 0.000 1.202 98 N CA 0.634 53.812 53.050 0.215 0.000 0.926 98 N CB 0.492 39.086 38.487 0.178 0.000 1.078 98 N HN 0.513 nan 8.380 nan 0.000 0.454 99 I N 0.743 121.446 120.570 0.223 0.000 2.478 99 I HA 0.337 4.507 4.170 -0.001 0.000 0.287 99 I C -0.139 176.032 176.117 0.090 0.000 1.042 99 I CA -1.116 60.239 61.300 0.093 0.000 1.067 99 I CB 1.881 39.879 38.000 -0.003 0.000 1.233 99 I HN 0.342 nan 8.210 nan 0.000 0.431 100 A N 4.975 127.800 122.820 0.009 0.000 2.302 100 A HA 0.717 5.036 4.320 -0.001 0.000 0.295 100 A C 0.396 177.971 177.584 -0.015 0.000 1.235 100 A CA -0.386 51.691 52.037 0.066 0.000 0.876 100 A CB 0.318 19.420 19.000 0.170 0.000 1.133 100 A HN 0.833 nan 8.150 nan 0.000 0.533 101 A N 4.157 127.041 122.820 0.107 0.000 2.437 101 A HA 0.514 4.833 4.320 -0.001 0.000 0.303 101 A C 0.135 177.764 177.584 0.075 0.000 1.324 101 A CA -0.323 51.785 52.037 0.118 0.000 0.983 101 A CB -0.542 18.543 19.000 0.141 0.000 1.142 101 A HN 0.769 nan 8.150 nan 0.000 0.541 102 I N 3.353 123.935 120.570 0.020 0.000 2.517 102 I HA 0.042 4.212 4.170 -0.001 0.000 0.285 102 I C 1.587 177.771 176.117 0.111 0.000 1.106 102 I CA 0.479 61.810 61.300 0.051 0.000 1.402 102 I CB 0.927 38.908 38.000 -0.032 0.000 1.399 102 I HN 0.824 nan 8.210 nan 0.000 0.535 103 T N 0.874 115.496 114.554 0.113 0.000 2.969 103 T HA 0.249 4.598 4.350 -0.001 0.000 0.250 103 T C 0.398 175.155 174.700 0.096 0.000 1.021 103 T CA -0.174 61.974 62.100 0.081 0.000 1.003 103 T CB 0.355 69.260 68.868 0.061 0.000 1.040 103 T HN 0.566 nan 8.240 nan 0.000 0.492 104 E N 0.816 121.089 120.200 0.122 0.000 2.335 104 E HA 0.550 4.899 4.350 -0.001 0.000 0.280 104 E C -1.605 175.062 176.600 0.111 0.000 0.918 104 E CA -0.543 55.925 56.400 0.115 0.000 0.765 104 E CB 2.069 31.820 29.700 0.084 0.000 1.218 104 E HN 0.370 nan 8.360 nan 0.000 0.425 105 S N 2.476 118.255 115.700 0.131 0.000 2.537 105 S HA 0.601 5.070 4.470 -0.001 0.000 0.270 105 S C -1.616 173.061 174.600 0.128 0.000 1.142 105 S CA -1.024 57.233 58.200 0.094 0.000 0.870 105 S CB 1.875 65.099 63.200 0.039 0.000 1.112 105 S HN 0.404 nan 8.310 nan 0.000 0.466 106 D N 0.502 120.969 120.400 0.111 0.000 2.757 106 D HA 0.462 5.102 4.640 -0.001 0.000 0.249 106 D C -0.653 175.758 176.300 0.186 0.000 1.168 106 D CA -0.383 53.700 54.000 0.139 0.000 0.870 106 D CB 1.147 42.006 40.800 0.098 0.000 1.411 106 D HN 0.715 nan 8.370 nan 0.000 0.525 107 K N 1.885 122.415 120.400 0.216 0.000 3.020 107 K HA -0.262 4.058 4.320 -0.001 0.000 0.266 107 K C 0.147 176.922 176.600 0.291 0.000 1.067 107 K CA 0.498 56.925 56.287 0.233 0.000 0.780 107 K CB -1.091 31.523 32.500 0.190 0.000 1.220 107 K HN 0.446 nan 8.250 nan 0.000 0.483 108 F N 0.189 120.197 119.950 0.097 0.000 2.287 108 F HA 0.254 4.781 4.527 -0.001 0.000 0.276 108 F C 0.679 176.543 175.800 0.107 0.000 1.047 108 F CA 0.076 58.111 58.000 0.059 0.000 1.194 108 F CB 0.188 39.115 39.000 -0.123 0.000 1.118 108 F HN -0.063 nan 8.300 nan 0.000 0.556 109 F N 2.228 122.171 119.950 -0.013 0.000 2.518 109 F HA 0.207 4.734 4.527 -0.001 0.000 0.359 109 F C 0.133 175.866 175.800 -0.111 0.000 1.118 109 F CA -0.108 57.687 58.000 -0.342 0.000 1.287 109 F CB 0.117 38.870 39.000 -0.412 0.000 1.132 109 F HN -0.202 nan 8.300 nan 0.000 0.587 110 I N 2.780 123.252 120.570 -0.164 0.000 2.336 110 I HA 0.114 4.284 4.170 -0.001 0.000 0.292 110 I C -0.048 175.842 176.117 -0.379 0.000 0.991 110 I CA -0.874 60.346 61.300 -0.133 0.000 1.227 110 I CB 1.171 39.146 38.000 -0.042 0.000 1.366 110 I HN 0.504 nan 8.210 nan 0.000 0.466 111 N N 4.800 123.034 118.700 -0.776 0.000 2.429 111 N HA 0.143 4.882 4.740 -0.001 0.000 0.271 111 N C 0.776 175.969 175.510 -0.528 0.000 1.272 111 N CA 1.476 53.801 53.050 -1.208 0.000 0.921 111 N CB 0.481 38.059 38.487 -1.515 0.000 1.128 111 N HN 0.889 nan 8.380 nan 0.000 0.481 112 G N 1.443 110.014 108.800 -0.381 0.000 2.201 112 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.212 112 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.212 112 G C 0.147 174.973 174.900 -0.123 0.000 0.994 112 G CA 0.243 45.224 45.100 -0.199 0.000 0.644 112 G HN 0.956 nan 8.290 nan 0.000 0.508 113 S N -0.488 115.086 115.700 -0.210 0.000 2.632 113 S HA 0.604 5.074 4.470 -0.001 0.000 0.267 113 S C 0.508 174.990 174.600 -0.197 0.000 1.276 113 S CA 0.311 58.374 58.200 -0.229 0.000 0.998 113 S CB 1.783 64.671 63.200 -0.520 0.000 0.953 113 S HN 0.301 nan 8.310 nan 0.000 0.547 114 N N 0.834 119.405 118.700 -0.215 0.000 2.275 114 N HA 0.246 4.986 4.740 -0.001 0.000 0.236 114 N C -0.834 174.373 175.510 -0.505 0.000 1.154 114 N CA -0.738 52.108 53.050 -0.339 0.000 0.866 114 N CB 0.278 38.597 38.487 -0.280 0.000 1.093 114 N HN 0.762 nan 8.380 nan 0.000 0.515 115 W N -0.490 120.569 121.300 -0.402 0.000 2.706 115 W HA 0.566 5.226 4.660 -0.001 0.000 0.346 115 W C -0.599 175.831 176.519 -0.149 0.000 1.071 115 W CA -0.676 56.431 57.345 -0.396 0.000 1.206 115 W CB 0.681 29.924 29.460 -0.361 0.000 1.413 115 W HN -0.110 nan 8.180 nan 0.000 0.542 116 E N 1.116 121.450 120.200 0.223 0.000 2.641 116 E HA 0.357 4.707 4.350 -0.001 0.000 0.224 116 E C 0.485 177.312 176.600 0.378 0.000 0.951 116 E CA 0.042 56.519 56.400 0.129 0.000 1.102 116 E CB 1.547 31.247 29.700 -0.000 0.000 1.091 116 E HN 0.670 nan 8.360 nan 0.000 0.507 117 G N 0.096 109.188 108.800 0.487 0.000 2.548 117 G HA2 0.574 4.534 3.960 -0.001 0.000 0.301 117 G HA3 0.574 4.534 3.960 -0.001 0.000 0.301 117 G C -1.823 173.205 174.900 0.213 0.000 1.349 117 G CA -0.715 44.585 45.100 0.333 0.000 0.792 117 G HN 0.049 nan 8.290 nan 0.000 0.481 118 I N -0.208 120.433 120.570 0.118 0.000 2.582 118 I HA 0.662 4.832 4.170 -0.001 0.000 0.292 118 I C -1.587 174.633 176.117 0.171 0.000 1.066 118 I CA -1.206 60.148 61.300 0.091 0.000 1.053 118 I CB 2.023 40.115 38.000 0.154 0.000 1.241 118 I HN 0.469 nan 8.210 nan 0.000 0.421 119 L N 7.965 129.263 121.223 0.125 0.000 2.295 119 L HA 0.660 5.000 4.340 -0.001 0.000 0.281 119 L C -0.056 176.832 176.870 0.029 0.000 1.018 119 L CA -0.040 54.864 54.840 0.106 0.000 0.841 119 L CB 1.086 43.078 42.059 -0.111 0.000 1.218 119 L HN 0.617 nan 8.230 nan 0.000 0.424 120 G N 5.125 113.983 108.800 0.097 0.000 2.349 120 G HA2 0.407 4.367 3.960 -0.001 0.000 0.281 120 G HA3 0.407 4.367 3.960 -0.001 0.000 0.281 120 G C 0.361 175.266 174.900 0.009 0.000 1.182 120 G CA -0.391 44.747 45.100 0.063 0.000 0.899 120 G HN 0.744 nan 8.290 nan 0.000 0.455 121 L N 1.975 123.158 121.223 -0.066 0.000 2.640 121 L HA 0.271 4.611 4.340 -0.001 0.000 0.230 121 L C 1.896 178.748 176.870 -0.030 0.000 1.123 121 L CA -0.118 54.632 54.840 -0.151 0.000 0.900 121 L CB 0.041 41.796 42.059 -0.507 0.000 1.146 121 L HN 0.595 nan 8.230 nan 0.000 0.484 122 A N -0.731 122.064 122.820 -0.041 0.000 2.251 122 A HA 0.358 4.678 4.320 -0.001 0.000 0.278 122 A C -0.673 176.707 177.584 -0.340 0.000 1.206 122 A CA -0.045 51.812 52.037 -0.300 0.000 0.822 122 A CB 0.028 18.909 19.000 -0.198 0.000 1.187 122 A HN 0.104 nan 8.150 nan 0.000 0.504 123 Y N -1.728 118.465 120.300 -0.177 0.000 2.374 123 Y HA 0.428 4.977 4.550 -0.001 0.000 0.322 123 Y C 1.663 177.553 175.900 -0.016 0.000 1.275 123 Y CA 0.198 58.262 58.100 -0.061 0.000 1.307 123 Y CB 0.966 39.394 38.460 -0.053 0.000 1.282 123 Y HN 0.685 nan 8.280 nan 0.000 0.509 124 A N 0.394 123.336 122.820 0.203 0.000 1.986 124 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 124 A C 2.031 179.677 177.584 0.103 0.000 1.171 124 A CA 1.839 53.952 52.037 0.127 0.000 0.640 124 A CB -0.515 18.555 19.000 0.116 0.000 0.811 124 A HN 0.889 nan 8.150 nan 0.000 0.451 125 E N -0.092 120.184 120.200 0.127 0.000 2.114 125 E HA -0.221 4.128 4.350 -0.001 0.000 0.199 125 E C 1.682 178.341 176.600 0.099 0.000 1.008 125 E CA 1.841 58.312 56.400 0.118 0.000 0.810 125 E CB -0.282 29.526 29.700 0.179 0.000 0.739 125 E HN 0.911 nan 8.360 nan 0.000 0.456 126 I N -2.274 118.324 120.570 0.046 0.000 3.861 126 I HA 0.319 4.489 4.170 -0.001 0.000 0.329 126 I C 0.676 176.782 176.117 -0.018 0.000 1.321 126 I CA -0.432 60.845 61.300 -0.039 0.000 1.126 126 I CB 0.326 38.133 38.000 -0.321 0.000 1.018 126 I HN -0.240 nan 8.210 nan 0.000 0.407 127 A N 1.649 124.485 122.820 0.027 0.000 2.407 127 A HA 0.589 4.908 4.320 -0.001 0.000 0.248 127 A C 0.098 177.705 177.584 0.037 0.000 1.082 127 A CA -0.220 51.847 52.037 0.049 0.000 0.785 127 A CB 0.314 19.358 19.000 0.073 0.000 1.020 127 A HN 0.535 nan 8.150 nan 0.000 0.489 128 R N 1.829 122.350 120.500 0.036 0.000 2.589 128 R HA 0.433 4.773 4.340 -0.001 0.000 0.293 128 R C -2.058 174.259 176.300 0.028 0.000 0.963 128 R CA -1.675 54.425 56.100 0.000 0.000 0.905 128 R CB 1.486 31.737 30.300 -0.082 0.000 1.144 128 R HN 0.447 nan 8.270 nan 0.000 0.459 129 P HA -0.086 nan 4.420 nan 0.000 0.219 129 P C -0.865 176.441 177.300 0.010 0.000 1.150 129 P CA 1.123 64.224 63.100 0.001 0.000 0.814 129 P CB 0.235 31.941 31.700 0.010 0.000 0.787 130 D N -3.272 117.143 120.400 0.025 0.000 2.759 130 D HA 0.114 4.753 4.640 -0.001 0.000 0.321 130 D C -0.322 176.002 176.300 0.040 0.000 1.267 130 D CA -0.685 53.332 54.000 0.028 0.000 0.933 130 D CB -0.382 40.432 40.800 0.022 0.000 1.431 130 D HN -0.237 nan 8.370 nan 0.000 0.504 131 D N -0.969 119.455 120.400 0.041 0.000 2.392 131 D HA -0.104 4.535 4.640 -0.001 0.000 0.228 131 D C 1.345 177.675 176.300 0.049 0.000 1.003 131 D CA 0.944 54.974 54.000 0.050 0.000 0.917 131 D CB -0.304 40.525 40.800 0.048 0.000 0.890 131 D HN 0.275 nan 8.370 nan 0.000 0.532 132 S N -0.549 115.177 115.700 0.042 0.000 2.461 132 S HA -0.035 4.434 4.470 -0.001 0.000 0.228 132 S C 0.831 175.460 174.600 0.049 0.000 1.005 132 S CA -0.478 57.746 58.200 0.040 0.000 0.942 132 S CB -0.498 62.721 63.200 0.031 0.000 0.776 132 S HN 0.248 nan 8.310 nan 0.000 0.514 133 L N 3.034 124.293 121.223 0.059 0.000 2.385 133 L HA 0.334 4.674 4.340 -0.001 0.000 0.281 133 L C 0.183 177.104 176.870 0.084 0.000 1.106 133 L CA 0.012 54.897 54.840 0.074 0.000 0.856 133 L CB 0.335 42.446 42.059 0.087 0.000 1.186 133 L HN 0.254 nan 8.230 nan 0.000 0.453 134 E N 6.904 127.151 120.200 0.079 0.000 2.299 134 E HA 0.193 4.543 4.350 -0.001 0.000 0.272 134 E C -2.191 174.470 176.600 0.102 0.000 1.043 134 E CA -1.737 54.709 56.400 0.076 0.000 0.895 134 E CB 0.680 30.409 29.700 0.048 0.000 1.011 134 E HN 0.430 nan 8.360 nan 0.000 0.432 135 P HA -0.045 nan 4.420 nan 0.000 0.269 135 P C 0.016 177.400 177.300 0.138 0.000 1.215 135 P CA -0.107 63.080 63.100 0.144 0.000 0.780 135 P CB 0.392 32.164 31.700 0.121 0.000 0.898 136 F N 1.972 121.934 119.950 0.021 0.000 2.091 136 F HA -0.240 4.287 4.527 -0.001 0.000 0.299 136 F C 1.909 177.673 175.800 -0.059 0.000 1.103 136 F CA 1.566 59.523 58.000 -0.071 0.000 1.228 136 F CB -0.671 38.186 39.000 -0.240 0.000 0.984 136 F HN 0.206 nan 8.300 nan 0.000 0.477 137 F N 1.301 121.148 119.950 -0.171 0.000 2.186 137 F HA -0.123 4.403 4.527 -0.001 0.000 0.299 137 F C 1.962 177.636 175.800 -0.209 0.000 1.090 137 F CA 1.930 59.775 58.000 -0.259 0.000 1.307 137 F CB -0.572 38.369 39.000 -0.098 0.000 1.019 137 F HN -0.022 nan 8.300 nan 0.000 0.489 138 D N -0.856 119.567 120.400 0.039 0.000 2.144 138 D HA -0.157 4.482 4.640 -0.001 0.000 0.199 138 D C 2.366 178.592 176.300 -0.123 0.000 0.984 138 D CA 1.545 55.551 54.000 0.011 0.000 0.834 138 D CB -0.308 40.538 40.800 0.077 0.000 0.955 138 D HN 0.154 nan 8.370 nan 0.000 0.465 139 S N 0.130 115.709 115.700 -0.202 0.000 2.371 139 S HA -0.075 4.394 4.470 -0.001 0.000 0.224 139 S C 1.789 176.165 174.600 -0.373 0.000 1.029 139 S CA 0.232 58.287 58.200 -0.242 0.000 0.978 139 S CB -0.258 62.815 63.200 -0.212 0.000 0.833 139 S HN 0.191 nan 8.310 nan 0.000 0.466 140 L N 2.044 122.885 121.223 -0.637 0.000 2.042 140 L HA -0.056 4.283 4.340 -0.001 0.000 0.210 140 L C 2.129 178.703 176.870 -0.494 0.000 1.076 140 L CA 1.649 56.070 54.840 -0.699 0.000 0.749 140 L CB -0.624 40.783 42.059 -1.088 0.000 0.893 140 L HN 0.125 nan 8.230 nan 0.000 0.432 141 V N -0.435 119.197 119.914 -0.469 0.000 2.358 141 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 141 V C 2.627 178.604 176.094 -0.196 0.000 1.047 141 V CA 2.040 64.165 62.300 -0.292 0.000 1.035 141 V CB -0.628 31.090 31.823 -0.175 0.000 0.658 141 V HN 0.466 nan 8.190 nan 0.000 0.452 142 K N -0.407 119.889 120.400 -0.174 0.000 2.148 142 K HA -0.144 4.175 4.320 -0.001 0.000 0.204 142 K C 2.092 178.600 176.600 -0.153 0.000 1.050 142 K CA 1.272 57.481 56.287 -0.130 0.000 0.942 142 K CB 0.016 32.460 32.500 -0.095 0.000 0.724 142 K HN 0.526 nan 8.250 nan 0.000 0.446 143 Q N -0.471 119.220 119.800 -0.181 0.000 2.356 143 Q HA 0.033 4.372 4.340 -0.001 0.000 0.205 143 Q C 0.078 175.966 176.000 -0.187 0.000 0.901 143 Q CA 0.533 56.237 55.803 -0.165 0.000 0.938 143 Q CB 1.229 29.879 28.738 -0.146 0.000 1.081 143 Q HN 0.306 nan 8.270 nan 0.000 0.517 144 T N -4.190 110.230 114.554 -0.224 0.000 2.742 144 T HA 0.302 4.651 4.350 -0.001 0.000 0.282 144 T C -0.092 174.440 174.700 -0.280 0.000 1.025 144 T CA -0.763 61.210 62.100 -0.212 0.000 1.020 144 T CB 0.870 69.656 68.868 -0.136 0.000 1.317 144 T HN 0.029 nan 8.240 nan 0.000 0.538 145 H N -1.035 118.008 119.070 -0.044 0.000 2.517 145 H HA 0.466 5.021 4.556 -0.001 0.000 0.282 145 H C 0.199 175.518 175.328 -0.015 0.000 1.023 145 H CA -0.220 55.816 56.048 -0.021 0.000 1.169 145 H CB 0.029 29.790 29.762 -0.003 0.000 1.454 145 H HN 0.246 nan 8.280 nan 0.000 0.556 146 V N 3.491 123.417 119.914 0.019 0.000 2.485 146 V HA 0.029 4.149 4.120 -0.001 0.000 0.287 146 V C -1.823 174.271 176.094 0.001 0.000 1.022 146 V CA -1.455 60.843 62.300 -0.005 0.000 1.067 146 V CB 0.507 32.264 31.823 -0.110 0.000 0.967 146 V HN 0.208 nan 8.190 nan 0.000 0.479 147 P HA 0.038 nan 4.420 nan 0.000 0.266 147 P C 0.067 177.458 177.300 0.152 0.000 1.195 147 P CA -0.229 62.932 63.100 0.101 0.000 0.768 147 P CB 0.293 32.066 31.700 0.122 0.000 0.838 148 N N 2.875 121.680 118.700 0.176 0.000 3.027 148 N HA 0.110 4.849 4.740 -0.001 0.000 0.309 148 N C -0.939 174.777 175.510 0.343 0.000 1.222 148 N CA 0.472 53.711 53.050 0.315 0.000 1.187 148 N CB -1.248 37.380 38.487 0.234 0.000 1.458 148 N HN 0.339 nan 8.380 nan 0.000 0.535 149 L N 1.904 123.372 121.223 0.408 0.000 2.592 149 L HA 0.522 4.862 4.340 -0.001 0.000 0.258 149 L C -1.698 175.330 176.870 0.262 0.000 0.926 149 L CA -0.928 54.029 54.840 0.194 0.000 0.885 149 L CB 1.017 43.132 42.059 0.093 0.000 1.380 149 L HN 0.127 nan 8.230 nan 0.000 0.415 150 F N 1.774 121.672 119.950 -0.086 0.000 2.613 150 F HA 0.931 5.457 4.527 -0.001 0.000 0.314 150 F C -0.911 174.817 175.800 -0.121 0.000 1.075 150 F CA -0.561 57.359 58.000 -0.132 0.000 0.945 150 F CB 1.846 40.682 39.000 -0.273 0.000 1.310 150 F HN 0.416 nan 8.300 nan 0.000 0.467 151 S N 1.991 117.678 115.700 -0.022 0.000 2.570 151 S HA 0.868 5.338 4.470 -0.001 0.000 0.286 151 S C -1.519 173.046 174.600 -0.058 0.000 1.099 151 S CA -0.885 57.193 58.200 -0.204 0.000 0.913 151 S CB 1.988 64.911 63.200 -0.462 0.000 1.085 151 S HN 0.857 nan 8.310 nan 0.000 0.480 152 L N 1.489 122.623 121.223 -0.150 0.000 2.409 152 L HA 0.539 4.879 4.340 -0.001 0.000 0.272 152 L C -0.500 176.354 176.870 -0.027 0.000 0.980 152 L CA -0.344 54.475 54.840 -0.035 0.000 0.826 152 L CB 2.095 44.166 42.059 0.021 0.000 1.268 152 L HN 0.765 nan 8.230 nan 0.000 0.407 153 Q N 4.988 124.850 119.800 0.103 0.000 2.506 153 Q HA 0.454 4.794 4.340 -0.001 0.000 0.242 153 Q C -1.491 174.492 176.000 -0.028 0.000 1.060 153 Q CA -0.538 55.365 55.803 0.166 0.000 0.826 153 Q CB 0.991 29.903 28.738 0.291 0.000 1.169 153 Q HN 0.611 nan 8.270 nan 0.000 0.521 154 L N 3.398 124.539 121.223 -0.137 0.000 2.265 154 L HA 0.467 4.807 4.340 -0.001 0.000 0.288 154 L C -0.440 176.388 176.870 -0.070 0.000 1.058 154 L CA -0.736 53.882 54.840 -0.371 0.000 0.809 154 L CB 0.872 42.545 42.059 -0.644 0.000 1.179 154 L HN 0.591 nan 8.230 nan 0.000 0.429 155 c N 2.239 120.872 118.600 0.056 0.000 2.391 155 c HA 0.676 5.245 4.570 -0.001 0.000 0.339 155 c C 1.217 175.431 174.090 0.207 0.000 1.205 155 c CA -0.849 55.558 56.329 0.129 0.000 1.937 155 c CB 1.026 43.595 42.510 0.098 0.000 2.341 155 c HN 0.954 nan 8.230 nan 0.000 0.516 171 G N 1.845 110.704 108.800 0.097 0.000 2.687 171 G HA2 1.005 4.964 3.960 -0.001 0.000 0.291 171 G HA3 1.005 4.964 3.960 -0.001 0.000 0.291 171 G C -0.381 174.659 174.900 0.234 0.000 1.420 171 G CA 0.085 45.262 45.100 0.127 0.000 0.796 171 G HN 1.503 nan 8.290 nan 0.000 0.485 172 G N -1.487 107.381 108.800 0.113 0.000 2.341 172 G HA2 0.583 4.543 3.960 -0.001 0.000 0.299 172 G HA3 0.583 4.543 3.960 -0.001 0.000 0.299 172 G C -1.447 173.458 174.900 0.009 0.000 1.274 172 G CA 0.064 45.179 45.100 0.024 0.000 0.853 172 G HN 1.238 nan 8.290 nan 0.000 0.493 173 S N -0.171 115.531 115.700 0.003 0.000 2.571 173 S HA 0.626 5.096 4.470 -0.001 0.000 0.284 173 S C -0.562 174.060 174.600 0.037 0.000 1.128 173 S CA -0.463 57.761 58.200 0.039 0.000 0.970 173 S CB 1.616 64.867 63.200 0.084 0.000 1.039 173 S HN 0.740 nan 8.310 nan 0.000 0.485 174 M N 4.961 124.579 119.600 0.031 0.000 2.044 174 M HA 0.472 4.951 4.480 -0.001 0.000 0.333 174 M C -1.594 174.732 176.300 0.044 0.000 1.004 174 M CA -0.681 54.637 55.300 0.031 0.000 0.954 174 M CB 0.165 32.754 32.600 -0.018 0.000 1.468 174 M HN 0.447 nan 8.290 nan 0.000 0.414 175 I N 6.860 127.459 120.570 0.049 0.000 2.291 175 I HA 0.248 4.417 4.170 -0.001 0.000 0.292 175 I C -0.265 175.813 176.117 -0.064 0.000 1.064 175 I CA -0.332 60.933 61.300 -0.058 0.000 1.269 175 I CB 0.084 38.029 38.000 -0.093 0.000 1.418 175 I HN 0.698 nan 8.210 nan 0.000 0.485 176 I N 5.145 125.680 120.570 -0.058 0.000 2.325 176 I HA 0.433 4.602 4.170 -0.001 0.000 0.291 176 I C 1.192 177.289 176.117 -0.034 0.000 1.019 176 I CA 0.259 61.606 61.300 0.078 0.000 1.302 176 I CB 1.217 39.292 38.000 0.125 0.000 1.401 176 I HN 0.844 nan 8.210 nan 0.000 0.485 177 G N 3.651 112.505 108.800 0.091 0.000 2.175 177 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.244 177 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.244 177 G C 0.244 175.126 174.900 -0.030 0.000 0.982 177 G CA -0.205 44.929 45.100 0.058 0.000 0.641 177 G HN 1.230 nan 8.290 nan 0.000 0.527 178 G N -1.275 107.396 108.800 -0.215 0.000 2.428 178 G HA2 0.615 4.574 3.960 -0.001 0.000 0.305 178 G HA3 0.615 4.574 3.960 -0.001 0.000 0.305 178 G C -1.620 173.181 174.900 -0.166 0.000 1.260 178 G CA -0.320 44.680 45.100 -0.166 0.000 0.853 178 G HN 0.794 nan 8.290 nan 0.000 0.480 179 I N 0.740 121.348 120.570 0.063 0.000 2.498 179 I HA 0.348 4.518 4.170 -0.001 0.000 0.290 179 I C -1.403 174.802 176.117 0.146 0.000 1.032 179 I CA -0.668 60.706 61.300 0.124 0.000 1.073 179 I CB 2.401 40.458 38.000 0.095 0.000 1.251 179 I HN 0.320 nan 8.210 nan 0.000 0.426 180 D N 5.009 125.520 120.400 0.186 0.000 2.373 180 D HA 0.192 4.831 4.640 -0.001 0.000 0.227 180 D C 0.842 177.070 176.300 -0.121 0.000 1.091 180 D CA -0.212 53.845 54.000 0.094 0.000 0.840 180 D CB 0.780 41.687 40.800 0.179 0.000 1.060 180 D HN 0.479 nan 8.370 nan 0.000 0.502 181 H N 1.563 120.662 119.070 0.048 0.000 2.559 181 H HA -0.065 4.490 4.556 -0.001 0.000 0.273 181 H C 1.798 176.863 175.328 -0.439 0.000 1.000 181 H CA 0.749 56.667 56.048 -0.217 0.000 1.195 181 H CB 0.194 29.877 29.762 -0.132 0.000 1.368 181 H HN 0.375 nan 8.280 nan 0.000 0.592 182 S N 0.386 115.988 115.700 -0.162 0.000 2.489 182 S HA -0.002 4.468 4.470 -0.001 0.000 0.228 182 S C 1.864 176.338 174.600 -0.210 0.000 0.995 182 S CA 0.204 58.306 58.200 -0.165 0.000 0.934 182 S CB -0.401 62.751 63.200 -0.079 0.000 0.771 182 S HN 0.292 nan 8.310 nan 0.000 0.522 183 L N 0.390 121.430 121.223 -0.306 0.000 2.591 183 L HA 0.323 4.662 4.340 -0.001 0.000 0.228 183 L C 0.293 177.028 176.870 -0.225 0.000 1.133 183 L CA -0.222 54.428 54.840 -0.317 0.000 0.880 183 L CB -0.320 41.428 42.059 -0.518 0.000 1.033 183 L HN 0.568 nan 8.230 nan 0.000 0.450 184 Y N -2.304 117.838 120.300 -0.264 0.000 2.588 184 Y HA 0.670 5.219 4.550 -0.001 0.000 0.343 184 Y C -0.296 175.602 175.900 -0.002 0.000 1.065 184 Y CA -1.504 56.549 58.100 -0.079 0.000 1.038 184 Y CB 0.936 39.391 38.460 -0.008 0.000 1.297 184 Y HN -0.090 nan 8.280 nan 0.000 0.467 185 T N -0.483 114.178 114.554 0.178 0.000 2.912 185 T HA 0.789 5.138 4.350 -0.001 0.000 0.288 185 T C 0.461 175.303 174.700 0.236 0.000 1.030 185 T CA -0.147 62.015 62.100 0.102 0.000 1.020 185 T CB 1.072 69.980 68.868 0.067 0.000 1.056 185 T HN 2.216 nan 8.240 nan 0.000 0.480 186 G N 1.310 110.209 108.800 0.165 0.000 2.525 186 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.248 186 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.248 186 G C -0.035 175.021 174.900 0.260 0.000 1.238 186 G CA -0.077 45.136 45.100 0.188 0.000 0.926 186 G HN 1.498 nan 8.290 nan 0.000 0.574 187 S N -1.191 114.639 115.700 0.216 0.000 2.593 187 S HA 0.729 5.199 4.470 -0.001 0.000 0.297 187 S C 0.214 174.798 174.600 -0.027 0.000 1.112 187 S CA -0.558 57.694 58.200 0.087 0.000 1.043 187 S CB 1.027 64.188 63.200 -0.066 0.000 1.054 187 S HN 0.812 nan 8.310 nan 0.000 0.516 188 L N 3.227 124.291 121.223 -0.266 0.000 2.331 188 L HA 0.384 4.724 4.340 -0.001 0.000 0.278 188 L C -1.044 175.393 176.870 -0.722 0.000 1.106 188 L CA -0.245 54.289 54.840 -0.510 0.000 0.824 188 L CB 0.567 42.233 42.059 -0.656 0.000 1.142 188 L HN 0.681 nan 8.230 nan 0.000 0.443 189 W N 2.863 123.708 121.300 -0.759 0.000 2.587 189 W HA 0.448 5.108 4.660 -0.001 0.000 0.324 189 W C -0.757 175.118 176.519 -1.073 0.000 1.040 189 W CA -0.285 56.474 57.345 -0.976 0.000 1.222 189 W CB 1.013 29.603 29.460 -1.449 0.000 1.381 189 W HN 0.206 nan 8.180 nan 0.000 0.483 190 Y N 1.566 121.687 120.300 -0.299 0.000 2.360 190 Y HA 0.537 5.086 4.550 -0.001 0.000 0.337 190 Y C 0.603 176.674 175.900 0.286 0.000 1.039 190 Y CA -0.719 57.365 58.100 -0.027 0.000 1.109 190 Y CB 2.063 40.491 38.460 -0.053 0.000 1.201 190 Y HN 0.142 nan 8.280 nan 0.000 0.458 191 T N 4.908 119.781 114.554 0.533 0.000 2.829 191 T HA 0.484 4.834 4.350 -0.001 0.000 0.280 191 T C -2.847 172.030 174.700 0.295 0.000 0.999 191 T CA -2.575 59.804 62.100 0.464 0.000 0.983 191 T CB 0.984 70.103 68.868 0.419 0.000 0.968 191 T HN 0.246 nan 8.240 nan 0.000 0.446 192 P HA 0.292 nan 4.420 nan 0.000 0.271 192 P C -0.507 176.902 177.300 0.182 0.000 1.216 192 P CA -0.247 62.958 63.100 0.174 0.000 0.776 192 P CB 0.295 32.079 31.700 0.140 0.000 0.881 193 I N 3.411 124.090 120.570 0.181 0.000 2.421 193 I HA 0.126 4.295 4.170 -0.001 0.000 0.291 193 I C 2.028 178.247 176.117 0.170 0.000 1.089 193 I CA 0.008 61.436 61.300 0.214 0.000 1.354 193 I CB 0.411 38.567 38.000 0.261 0.000 1.413 193 I HN 0.439 nan 8.210 nan 0.000 0.513 194 R N 5.675 126.289 120.500 0.191 0.000 2.070 194 R HA 0.006 4.345 4.340 -0.001 0.000 0.233 194 R C 0.840 177.221 176.300 0.135 0.000 1.137 194 R CA 1.347 57.543 56.100 0.161 0.000 0.945 194 R CB 0.274 30.688 30.300 0.190 0.000 0.845 194 R HN 0.566 nan 8.270 nan 0.000 0.430 195 R N 0.114 120.741 120.500 0.211 0.000 2.673 195 R HA 0.139 4.479 4.340 -0.001 0.000 0.281 195 R C -1.359 175.080 176.300 0.233 0.000 0.991 195 R CA -0.448 55.733 56.100 0.136 0.000 0.896 195 R CB 1.802 32.090 30.300 -0.019 0.000 1.201 195 R HN 0.099 nan 8.270 nan 0.000 0.457 196 E N 4.806 124.971 120.200 -0.059 0.000 1.892 196 E HA 0.045 4.394 4.350 -0.001 0.000 0.271 196 E C -0.194 176.357 176.600 -0.082 0.000 1.146 196 E CA -0.038 56.073 56.400 -0.481 0.000 1.096 196 E CB 0.238 29.339 29.700 -0.999 0.000 1.155 196 E HN 0.486 nan 8.360 nan 0.000 0.458 197 W N 1.063 122.325 121.300 -0.063 0.000 4.526 197 W HA 0.183 4.843 4.660 -0.001 0.000 0.175 197 W C -0.113 176.402 176.519 -0.006 0.000 3.132 197 W CA -0.252 57.099 57.345 0.010 0.000 1.746 197 W CB -0.629 28.836 29.460 0.008 0.000 1.875 197 W HN -0.004 nan 8.180 nan 0.000 0.544 198 Y N 0.640 120.606 120.300 -0.556 0.000 2.260 198 Y HA 0.231 4.781 4.550 -0.001 0.000 0.339 198 Y C -0.020 175.763 175.900 -0.196 0.000 1.317 198 Y CA -0.253 57.569 58.100 -0.464 0.000 1.514 198 Y CB 0.051 38.074 38.460 -0.728 0.000 1.382 198 Y HN -0.156 nan 8.280 nan 0.000 0.581 199 Y N 0.965 121.431 120.300 0.276 0.000 2.570 199 Y HA 0.079 4.629 4.550 -0.001 0.000 0.336 199 Y C 0.409 176.445 175.900 0.225 0.000 1.284 199 Y CA -0.175 58.114 58.100 0.315 0.000 1.761 199 Y CB -0.352 38.328 38.460 0.366 0.000 1.724 199 Y HN 0.400 nan 8.280 nan 0.000 0.455 200 E N 2.936 123.327 120.200 0.320 0.000 2.229 200 E HA 0.424 4.773 4.350 -0.001 0.000 0.283 200 E C -0.732 176.022 176.600 0.257 0.000 1.030 200 E CA -0.509 56.052 56.400 0.270 0.000 0.836 200 E CB 0.880 30.829 29.700 0.415 0.000 1.068 200 E HN 0.439 nan 8.360 nan 0.000 0.401 201 V N 1.651 121.684 119.914 0.198 0.000 3.164 201 V HA 0.649 4.769 4.120 -0.001 0.000 0.313 201 V C -0.415 175.755 176.094 0.127 0.000 1.188 201 V CA -0.962 61.436 62.300 0.164 0.000 1.058 201 V CB 1.696 33.607 31.823 0.147 0.000 1.110 201 V HN 0.590 nan 8.190 nan 0.000 0.453 202 I N 1.550 122.176 120.570 0.095 0.000 2.418 202 I HA 0.477 4.646 4.170 -0.001 0.000 0.287 202 I C -0.690 175.442 176.117 0.025 0.000 1.008 202 I CA -0.412 60.937 61.300 0.081 0.000 1.104 202 I CB 1.788 39.844 38.000 0.094 0.000 1.264 202 I HN 0.511 nan 8.210 nan 0.000 0.438 203 I N 6.793 127.382 120.570 0.033 0.000 2.371 203 I HA 0.100 4.270 4.170 -0.001 0.000 0.290 203 I C 1.160 177.326 176.117 0.081 0.000 1.028 203 I CA -0.188 61.105 61.300 -0.011 0.000 1.345 203 I CB 1.481 39.455 38.000 -0.044 0.000 1.407 203 I HN 0.496 nan 8.210 nan 0.000 0.501 204 V N 2.773 122.707 119.914 0.033 0.000 3.621 204 V HA 0.398 4.518 4.120 -0.001 0.000 0.263 204 V C 0.580 176.721 176.094 0.079 0.000 1.272 204 V CA 0.086 62.430 62.300 0.074 0.000 1.080 204 V CB -0.070 31.766 31.823 0.021 0.000 0.816 204 V HN 0.854 nan 8.190 nan 0.000 0.451 205 R N -0.416 120.064 120.500 -0.033 0.000 2.604 205 R HA 0.672 5.012 4.340 -0.001 0.000 0.261 205 R C -2.405 173.705 176.300 -0.317 0.000 1.080 205 R CA -0.375 55.625 56.100 -0.166 0.000 0.917 205 R CB 2.632 32.623 30.300 -0.515 0.000 1.252 205 R HN 0.062 nan 8.270 nan 0.000 0.456 206 V N 2.875 122.515 119.914 -0.457 0.000 2.577 206 V HA 0.447 4.566 4.120 -0.001 0.000 0.303 206 V C -0.715 175.269 176.094 -0.184 0.000 1.042 206 V CA -0.748 61.305 62.300 -0.411 0.000 0.872 206 V CB 1.869 33.249 31.823 -0.737 0.000 0.998 206 V HN 0.762 nan 8.190 nan 0.000 0.423 207 E N 4.452 124.599 120.200 -0.089 0.000 2.212 207 E HA 0.576 4.925 4.350 -0.001 0.000 0.268 207 E C -1.292 175.273 176.600 -0.057 0.000 0.902 207 E CA -0.845 55.525 56.400 -0.051 0.000 0.779 207 E CB 2.525 32.233 29.700 0.012 0.000 1.172 207 E HN 0.403 nan 8.360 nan 0.000 0.409 208 I N 3.445 123.986 120.570 -0.049 0.000 2.371 208 I HA 0.139 4.308 4.170 -0.001 0.000 0.282 208 I C 0.240 176.347 176.117 -0.017 0.000 1.031 208 I CA -0.488 60.787 61.300 -0.042 0.000 1.180 208 I CB 0.163 38.130 38.000 -0.056 0.000 1.336 208 I HN 0.673 nan 8.210 nan 0.000 0.467 209 N N 5.041 123.743 118.700 0.004 0.000 2.735 209 N HA -0.215 4.524 4.740 -0.001 0.000 0.248 209 N C 0.953 176.469 175.510 0.010 0.000 1.083 209 N CA 1.411 54.473 53.050 0.020 0.000 0.703 209 N CB -0.661 37.845 38.487 0.030 0.000 1.005 209 N HN 1.095 nan 8.380 nan 0.000 0.550 210 G N -2.103 106.698 108.800 0.001 0.000 2.195 210 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.224 210 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.224 210 G C -0.294 174.599 174.900 -0.012 0.000 0.990 210 G CA 0.293 45.393 45.100 0.000 0.000 0.639 210 G HN 0.537 nan 8.290 nan 0.000 0.514 211 Q N 0.770 120.558 119.800 -0.020 0.000 2.322 211 Q HA 0.417 4.757 4.340 -0.001 0.000 0.265 211 Q C -0.991 174.983 176.000 -0.043 0.000 0.985 211 Q CA -0.807 54.978 55.803 -0.031 0.000 0.849 211 Q CB 1.789 30.510 28.738 -0.028 0.000 1.274 211 Q HN 0.272 nan 8.270 nan 0.000 0.449 212 D N 1.957 122.323 120.400 -0.056 0.000 2.443 212 D HA -0.013 4.627 4.640 -0.001 0.000 0.239 212 D C 0.673 176.955 176.300 -0.032 0.000 1.136 212 D CA 0.287 54.249 54.000 -0.064 0.000 0.879 212 D CB 0.987 41.734 40.800 -0.088 0.000 1.195 212 D HN 0.519 nan 8.370 nan 0.000 0.443 213 L N 2.600 123.824 121.223 0.001 0.000 2.478 213 L HA 0.016 4.355 4.340 -0.001 0.000 0.223 213 L C 1.424 178.314 176.870 0.033 0.000 1.140 213 L CA 0.243 55.103 54.840 0.033 0.000 0.842 213 L CB -0.310 41.809 42.059 0.099 0.000 0.953 213 L HN 0.615 nan 8.230 nan 0.000 0.452 214 K N -1.065 119.350 120.400 0.025 0.000 3.349 214 K HA -0.216 4.103 4.320 -0.001 0.000 0.310 214 K C 0.214 176.797 176.600 -0.028 0.000 1.267 214 K CA 0.861 57.143 56.287 -0.010 0.000 0.920 214 K CB -1.256 31.228 32.500 -0.028 0.000 1.240 214 K HN 0.286 nan 8.250 nan 0.000 0.453 215 M N 0.989 120.582 119.600 -0.012 0.000 2.241 215 M HA 0.038 4.518 4.480 -0.001 0.000 0.335 215 M C 0.499 176.630 176.300 -0.281 0.000 1.122 215 M CA -0.228 54.984 55.300 -0.147 0.000 1.164 215 M CB 0.379 32.867 32.600 -0.186 0.000 1.459 215 M HN -0.014 nan 8.290 nan 0.000 0.461 216 D N 1.291 121.521 120.400 -0.283 0.000 2.493 216 D HA -0.019 4.620 4.640 -0.001 0.000 0.240 216 D C 0.996 177.003 176.300 -0.488 0.000 1.142 216 D CA -0.308 53.526 54.000 -0.276 0.000 0.872 216 D CB 0.861 41.546 40.800 -0.192 0.000 1.173 216 D HN 0.758 nan 8.370 nan 0.000 0.467 217 c N 3.841 122.235 118.600 -0.342 0.000 2.437 217 c HA 0.067 4.636 4.570 -0.001 0.000 0.283 217 c C 2.003 175.995 174.090 -0.163 0.000 1.424 217 c CA -0.200 55.952 56.329 -0.294 0.000 1.782 217 c CB -0.598 41.921 42.510 0.015 0.000 1.833 217 c HN 0.590 nan 8.230 nan 0.000 0.532 218 K N 0.883 121.207 120.400 -0.126 0.000 2.147 218 K HA -0.099 4.221 4.320 -0.001 0.000 0.205 218 K C 2.085 178.675 176.600 -0.017 0.000 1.049 218 K CA 1.405 57.686 56.287 -0.009 0.000 0.936 218 K CB -0.133 32.373 32.500 0.010 0.000 0.722 218 K HN 0.587 nan 8.250 nan 0.000 0.446 219 E N 0.063 120.152 120.200 -0.185 0.000 2.152 219 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 219 E C 1.850 178.449 176.600 -0.002 0.000 0.983 219 E CA 1.081 57.390 56.400 -0.152 0.000 0.818 219 E CB -0.257 29.291 29.700 -0.253 0.000 0.758 219 E HN 0.520 nan 8.360 nan 0.000 0.467 220 Y N 1.051 121.375 120.300 0.040 0.000 2.403 220 Y HA -0.062 4.487 4.550 -0.001 0.000 0.291 220 Y C 1.335 177.263 175.900 0.046 0.000 1.143 220 Y CA 0.419 58.538 58.100 0.032 0.000 1.257 220 Y CB 0.132 38.594 38.460 0.004 0.000 0.984 220 Y HN 0.026 nan 8.280 nan 0.000 0.550 221 N N -1.021 117.799 118.700 0.200 0.000 2.351 221 N HA -0.039 4.701 4.740 -0.001 0.000 0.254 221 N C -0.769 174.820 175.510 0.132 0.000 1.241 221 N CA -0.198 52.947 53.050 0.157 0.000 0.883 221 N CB 0.032 38.621 38.487 0.170 0.000 1.202 221 N HN 0.164 nan 8.380 nan 0.000 0.512 222 Y N 3.465 123.723 120.300 -0.071 0.000 2.802 222 Y HA -0.065 4.485 4.550 -0.001 0.000 0.351 222 Y C 1.230 176.897 175.900 -0.387 0.000 1.237 222 Y CA 0.401 58.333 58.100 -0.281 0.000 1.599 222 Y CB -0.426 37.911 38.460 -0.204 0.000 1.214 222 Y HN 0.287 nan 8.280 nan 0.000 0.520 223 D N 2.458 122.372 120.400 -0.811 0.000 3.773 223 D HA -0.240 4.400 4.640 -0.001 0.000 0.209 223 D C -0.575 175.707 176.300 -0.031 0.000 1.054 223 D CA 1.842 55.536 54.000 -0.510 0.000 2.299 223 D CB -0.930 39.563 40.800 -0.512 0.000 1.196 223 D HN 0.696 nan 8.370 nan 0.000 0.473 224 K N -0.247 120.128 120.400 -0.041 0.000 2.658 224 K HA 0.662 4.981 4.320 -0.001 0.000 0.293 224 K C -1.743 174.861 176.600 0.006 0.000 1.026 224 K CA -0.782 55.541 56.287 0.061 0.000 0.871 224 K CB 1.809 34.342 32.500 0.054 0.000 1.524 224 K HN 0.017 nan 8.250 nan 0.000 0.400 225 S N 0.887 116.613 115.700 0.044 0.000 2.557 225 S HA 0.672 5.142 4.470 -0.001 0.000 0.291 225 S C -0.793 173.822 174.600 0.025 0.000 1.116 225 S CA -0.831 57.383 58.200 0.025 0.000 0.992 225 S CB 0.600 63.836 63.200 0.059 0.000 1.028 225 S HN 0.576 nan 8.310 nan 0.000 0.484 226 I N -0.516 120.053 120.570 -0.002 0.000 2.865 226 I HA 0.767 4.936 4.170 -0.001 0.000 0.302 226 I C -1.183 175.000 176.117 0.110 0.000 1.140 226 I CA -1.273 60.052 61.300 0.041 0.000 1.021 226 I CB 1.878 39.826 38.000 -0.085 0.000 1.233 226 I HN 0.246 nan 8.210 nan 0.000 0.427 227 V N 2.918 122.957 119.914 0.209 0.000 2.364 227 V HA 0.407 4.526 4.120 -0.001 0.000 0.272 227 V C -0.815 175.442 176.094 0.273 0.000 1.036 227 V CA 0.122 62.562 62.300 0.235 0.000 0.880 227 V CB 0.827 32.776 31.823 0.210 0.000 0.991 227 V HN 0.736 nan 8.190 nan 0.000 0.460 228 D N 2.894 123.410 120.400 0.193 0.000 2.402 228 D HA 0.229 4.869 4.640 -0.001 0.000 0.252 228 D C 0.999 177.368 176.300 0.116 0.000 1.294 228 D CA -0.103 53.989 54.000 0.154 0.000 0.948 228 D CB 2.066 42.925 40.800 0.098 0.000 1.202 228 D HN 0.488 nan 8.370 nan 0.000 0.561 229 S N 1.293 117.050 115.700 0.096 0.000 2.481 229 S HA 0.008 4.478 4.470 -0.001 0.000 0.231 229 S C 1.870 176.501 174.600 0.051 0.000 0.996 229 S CA 0.722 58.960 58.200 0.063 0.000 0.942 229 S CB 0.109 63.312 63.200 0.004 0.000 0.768 229 S HN 0.397 nan 8.310 nan 0.000 0.520 230 G N 0.764 109.579 108.800 0.026 0.000 2.650 230 G HA2 0.177 4.137 3.960 -0.001 0.000 0.214 230 G HA3 0.177 4.137 3.960 -0.001 0.000 0.214 230 G C 0.335 175.222 174.900 -0.021 0.000 1.136 230 G CA 0.335 45.424 45.100 -0.019 0.000 0.789 230 G HN 0.505 nan 8.290 nan 0.000 0.536 231 T N 0.299 114.860 114.554 0.013 0.000 2.829 231 T HA 0.388 4.738 4.350 -0.001 0.000 0.282 231 T C 1.249 175.966 174.700 0.030 0.000 0.990 231 T CA -0.315 61.789 62.100 0.008 0.000 1.028 231 T CB 1.909 70.781 68.868 0.007 0.000 0.951 231 T HN -0.052 nan 8.240 nan 0.000 0.460 232 T N 2.881 117.446 114.554 0.018 0.000 2.851 232 T HA 0.036 4.385 4.350 -0.001 0.000 0.262 232 T C 0.990 175.711 174.700 0.034 0.000 1.043 232 T CA 0.735 62.854 62.100 0.032 0.000 1.140 232 T CB 0.012 68.889 68.868 0.014 0.000 0.872 232 T HN 0.388 nan 8.240 nan 0.000 0.446 233 N N 1.191 119.899 118.700 0.013 0.000 2.482 233 N HA 0.387 5.127 4.740 -0.001 0.000 0.279 233 N C -0.873 174.640 175.510 0.004 0.000 1.182 233 N CA -0.786 52.264 53.050 0.000 0.000 0.969 233 N CB 0.852 39.325 38.487 -0.023 0.000 1.201 233 N HN 0.074 nan 8.380 nan 0.000 0.523 234 L N 1.518 122.738 121.223 -0.006 0.000 2.385 234 L HA 0.209 4.548 4.340 -0.001 0.000 0.281 234 L C -0.128 176.737 176.870 -0.008 0.000 1.106 234 L CA 0.262 55.099 54.840 -0.004 0.000 0.856 234 L CB -0.284 41.765 42.059 -0.018 0.000 1.186 234 L HN 0.308 nan 8.230 nan 0.000 0.453 235 R N 6.394 126.889 120.500 -0.008 0.000 2.247 235 R HA 0.468 4.808 4.340 -0.001 0.000 0.329 235 R C -1.038 175.262 176.300 0.000 0.000 1.014 235 R CA -0.577 55.510 56.100 -0.022 0.000 0.907 235 R CB 0.665 30.935 30.300 -0.050 0.000 1.146 235 R HN 0.622 nan 8.270 nan 0.000 0.499 236 L N 4.449 125.705 121.223 0.054 0.000 2.343 236 L HA 0.467 4.807 4.340 -0.001 0.000 0.275 236 L C -2.077 174.855 176.870 0.103 0.000 1.056 236 L CA -2.472 52.432 54.840 0.107 0.000 0.804 236 L CB 1.051 43.224 42.059 0.190 0.000 1.203 236 L HN 0.213 nan 8.230 nan 0.000 0.440 237 P HA 0.064 nan 4.420 nan 0.000 0.269 237 P C 0.517 177.923 177.300 0.176 0.000 1.209 237 P CA 0.005 63.173 63.100 0.114 0.000 0.776 237 P CB 0.572 32.369 31.700 0.162 0.000 0.876 238 K N 2.534 123.019 120.400 0.143 0.000 2.052 238 K HA -0.306 4.014 4.320 -0.001 0.000 0.215 238 K C 2.267 179.005 176.600 0.231 0.000 1.053 238 K CA 3.213 59.611 56.287 0.185 0.000 0.934 238 K CB -2.227 30.349 32.500 0.127 0.000 0.717 238 K HN 0.538 nan 8.250 nan 0.000 0.450 239 K N 0.359 120.852 120.400 0.154 0.000 2.057 239 K HA 0.075 4.394 4.320 -0.001 0.000 0.207 239 K C 2.573 179.236 176.600 0.104 0.000 1.049 239 K CA 1.721 58.065 56.287 0.094 0.000 0.931 239 K CB -1.002 31.511 32.500 0.022 0.000 0.714 239 K HN 0.372 nan 8.250 nan 0.000 0.440 240 V N -0.078 119.926 119.914 0.150 0.000 2.379 240 V HA -0.103 4.017 4.120 -0.001 0.000 0.245 240 V C 2.277 178.470 176.094 0.164 0.000 1.044 240 V CA 1.665 64.073 62.300 0.181 0.000 1.036 240 V CB -0.672 31.311 31.823 0.266 0.000 0.664 240 V HN 0.599 nan 8.190 nan 0.000 0.453 241 F N 2.367 122.354 119.950 0.060 0.000 2.091 241 F HA -0.242 4.285 4.527 -0.001 0.000 0.299 241 F C 2.471 178.295 175.800 0.039 0.000 1.103 241 F CA 2.535 60.566 58.000 0.051 0.000 1.228 241 F CB -0.789 38.245 39.000 0.057 0.000 0.984 241 F HN 0.240 nan 8.300 nan 0.000 0.477 242 E N 0.714 120.890 120.200 -0.040 0.000 2.058 242 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 242 E C 2.270 178.756 176.600 -0.190 0.000 0.997 242 E CA 1.791 58.096 56.400 -0.159 0.000 0.801 242 E CB -1.610 28.098 29.700 0.013 0.000 0.746 242 E HN 0.641 nan 8.360 nan 0.000 0.450 243 A N 0.569 123.333 122.820 -0.093 0.000 1.969 243 A HA 0.339 4.659 4.320 -0.001 0.000 0.218 243 A C 2.769 180.284 177.584 -0.116 0.000 1.169 243 A CA 2.152 54.139 52.037 -0.083 0.000 0.635 243 A CB -0.543 18.445 19.000 -0.019 0.000 0.810 243 A HN 0.932 nan 8.150 nan 0.000 0.445 244 A N -0.430 122.316 122.820 -0.125 0.000 1.855 244 A HA 0.014 4.334 4.320 -0.001 0.000 0.215 244 A C 2.192 179.648 177.584 -0.213 0.000 1.191 244 A CA 1.706 53.663 52.037 -0.133 0.000 0.613 244 A CB -1.008 17.941 19.000 -0.085 0.000 0.829 244 A HN 0.378 nan 8.150 nan 0.000 0.442 245 V N 0.576 120.280 119.914 -0.349 0.000 2.392 245 V HA -0.259 3.861 4.120 -0.001 0.000 0.249 245 V C 3.182 178.979 176.094 -0.495 0.000 1.059 245 V CA 2.717 64.734 62.300 -0.472 0.000 1.051 245 V CB -1.345 30.088 31.823 -0.651 0.000 0.658 245 V HN 0.755 nan 8.190 nan 0.000 0.455 246 K N -0.303 119.878 120.400 -0.365 0.000 2.063 246 K HA -0.255 4.065 4.320 -0.001 0.000 0.208 246 K C 2.211 178.666 176.600 -0.241 0.000 1.048 246 K CA 2.241 58.356 56.287 -0.287 0.000 0.928 246 K CB -1.114 31.270 32.500 -0.194 0.000 0.713 246 K HN 0.557 nan 8.250 nan 0.000 0.442 247 S N 0.030 115.610 115.700 -0.199 0.000 2.446 247 S HA 0.132 4.601 4.470 -0.001 0.000 0.225 247 S C 2.033 176.541 174.600 -0.154 0.000 1.016 247 S CA 0.854 58.967 58.200 -0.146 0.000 0.943 247 S CB -0.176 62.962 63.200 -0.103 0.000 0.786 247 S HN 0.488 nan 8.310 nan 0.000 0.508 248 I N 2.161 122.605 120.570 -0.211 0.000 2.286 248 I HA -0.154 4.016 4.170 -0.001 0.000 0.245 248 I C 2.925 178.869 176.117 -0.288 0.000 1.104 248 I CA 1.476 62.664 61.300 -0.186 0.000 1.397 248 I CB -0.414 37.498 38.000 -0.147 0.000 1.072 248 I HN 0.295 nan 8.210 nan 0.000 0.417 249 K N 0.965 121.039 120.400 -0.543 0.000 2.097 249 K HA 0.054 4.373 4.320 -0.001 0.000 0.205 249 K C 2.185 178.649 176.600 -0.227 0.000 1.050 249 K CA 1.384 57.351 56.287 -0.532 0.000 0.938 249 K CB -1.185 nan 32.500 nan 0.000 0.718 249 K HN 0.459 nan 8.250 nan 0.000 0.442 250 A N 0.670 123.377 122.820 -0.190 0.000 2.014 250 A HA 0.413 4.732 4.320 -0.001 0.000 0.218 250 A C 2.676 180.222 177.584 -0.062 0.000 1.163 250 A CA 1.486 53.458 52.037 -0.108 0.000 0.652 250 A CB -0.458 18.481 19.000 -0.102 0.000 0.808 250 A HN 0.792 nan 8.150 nan 0.000 0.449 251 A N 0.029 122.816 122.820 -0.054 0.000 2.014 251 A HA 0.177 4.496 4.320 -0.001 0.000 0.218 251 A C 1.326 178.921 177.584 0.018 0.000 1.163 251 A CA 1.271 53.303 52.037 -0.009 0.000 0.652 251 A CB -0.411 18.595 19.000 0.011 0.000 0.808 251 A HN 0.957 nan 8.150 nan 0.000 0.449 252 S N -0.553 115.161 115.700 0.024 0.000 2.653 252 S HA 0.735 5.205 4.470 -0.001 0.000 0.272 252 S C -0.462 174.162 174.600 0.041 0.000 1.221 252 S CA -0.371 57.861 58.200 0.054 0.000 1.149 252 S CB 1.102 64.371 63.200 0.114 0.000 1.029 252 S HN 0.145 nan 8.310 nan 0.000 0.481 261 F N 1.363 121.272 119.950 -0.068 0.000 2.095 261 F HA 0.041 4.568 4.527 -0.001 0.000 0.298 261 F C 2.130 177.816 175.800 -0.191 0.000 1.104 261 F CA 2.158 60.021 58.000 -0.229 0.000 1.232 261 F CB -0.191 38.505 39.000 -0.506 0.000 0.987 261 F HN 0.276 nan 8.300 nan 0.000 0.475 262 W N -0.050 121.265 121.300 0.024 0.000 2.699 262 W HA 0.098 4.758 4.660 -0.001 0.000 0.249 262 W C 2.048 178.673 176.519 0.176 0.000 1.280 262 W CA 0.917 58.231 57.345 -0.053 0.000 1.345 262 W CB -0.684 28.753 29.460 -0.037 0.000 1.128 262 W HN 0.074 nan 8.180 nan 0.000 0.642 263 L N 0.206 121.616 121.223 0.311 0.000 2.607 263 L HA 0.617 4.956 4.340 -0.001 0.000 0.228 263 L C 1.707 178.663 176.870 0.143 0.000 1.123 263 L CA 0.939 55.946 54.840 0.277 0.000 0.890 263 L CB -1.003 nan 42.059 nan 0.000 1.103 263 L HN 0.339 nan 8.230 nan 0.000 0.468 264 G N -0.203 108.647 108.800 0.083 0.000 2.198 264 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.257 264 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.257 264 G C 0.442 175.361 174.900 0.031 0.000 1.042 264 G CA 0.559 45.676 45.100 0.028 0.000 0.791 264 G HN 0.738 nan 8.290 nan 0.000 0.502 265 E N -0.980 119.248 120.200 0.046 0.000 2.562 265 E HA 0.441 4.791 4.350 -0.001 0.000 0.214 265 E C 1.160 177.795 176.600 0.059 0.000 0.979 265 E CA 0.879 57.311 56.400 0.054 0.000 1.002 265 E CB 0.497 30.237 29.700 0.066 0.000 1.048 265 E HN 0.964 nan 8.360 nan 0.000 0.488 266 Q N 0.386 120.226 119.800 0.067 0.000 2.693 266 Q HA 0.701 5.040 4.340 -0.001 0.000 0.306 266 Q C -1.211 174.862 176.000 0.122 0.000 0.969 266 Q CA -0.668 55.190 55.803 0.092 0.000 0.757 266 Q CB 1.187 29.993 28.738 0.112 0.000 1.494 266 Q HN 0.062 nan 8.270 nan 0.000 0.459 282 V N -0.000 120.006 119.914 0.154 0.000 3.051 282 V HA 0.592 4.711 4.120 -0.001 0.000 0.306 282 V C 0.167 176.322 176.094 0.100 0.000 1.083 282 V CA -0.187 62.207 62.300 0.156 0.000 1.104 282 V CB 0.934 32.814 31.823 0.094 0.000 1.027 282 V HN 0.424 nan 8.190 nan 0.000 0.483 283 I N 2.656 123.278 120.570 0.086 0.000 2.418 283 I HA 0.415 4.584 4.170 -0.001 0.000 0.287 283 I C -0.045 176.055 176.117 -0.029 0.000 1.008 283 I CA -0.046 61.249 61.300 -0.009 0.000 1.104 283 I CB 1.862 39.810 38.000 -0.086 0.000 1.264 283 I HN 0.683 nan 8.210 nan 0.000 0.438 284 S N 7.062 122.718 115.700 -0.073 0.000 2.437 284 S HA 0.642 5.112 4.470 -0.001 0.000 0.305 284 S C -0.398 174.096 174.600 -0.176 0.000 1.109 284 S CA -0.592 57.522 58.200 -0.142 0.000 1.099 284 S CB 1.144 64.242 63.200 -0.170 0.000 1.004 284 S HN 0.349 nan 8.310 nan 0.000 0.475 285 L N 3.665 124.729 121.223 -0.265 0.000 2.313 285 L HA 0.498 4.837 4.340 -0.001 0.000 0.283 285 L C -1.244 175.383 176.870 -0.405 0.000 1.013 285 L CA -0.827 53.840 54.840 -0.289 0.000 0.816 285 L CB 0.758 42.634 42.059 -0.306 0.000 1.236 285 L HN 0.595 nan 8.230 nan 0.000 0.419 286 Y N 3.801 123.849 120.300 -0.419 0.000 2.313 286 Y HA 0.482 5.032 4.550 -0.001 0.000 0.332 286 Y C 0.152 175.766 175.900 -0.477 0.000 1.071 286 Y CA -0.313 57.515 58.100 -0.453 0.000 1.169 286 Y CB 1.079 39.326 38.460 -0.355 0.000 1.192 286 Y HN 0.340 nan 8.280 nan 0.000 0.487 287 L N 4.325 125.181 121.223 -0.612 0.000 2.334 287 L HA 0.478 4.817 4.340 -0.001 0.000 0.273 287 L C 0.083 176.742 176.870 -0.352 0.000 1.013 287 L CA -1.138 53.357 54.840 -0.575 0.000 0.816 287 L CB 1.743 43.249 42.059 -0.922 0.000 1.278 287 L HN 0.614 nan 8.230 nan 0.000 0.431 288 M N 1.733 121.272 119.600 -0.102 0.000 2.261 288 M HA 0.136 4.615 4.480 -0.001 0.000 0.350 288 M C 0.562 176.963 176.300 0.167 0.000 1.343 288 M CA 0.416 55.743 55.300 0.046 0.000 1.003 288 M CB 0.602 33.249 32.600 0.077 0.000 1.848 288 M HN 0.755 nan 8.290 nan 0.000 0.456 289 G N 3.559 112.507 108.800 0.246 0.000 2.525 289 G HA2 0.190 4.149 3.960 -0.001 0.000 0.287 289 G HA3 0.190 4.149 3.960 -0.001 0.000 0.287 289 G C 0.057 175.127 174.900 0.283 0.000 1.350 289 G CA -0.395 44.941 45.100 0.393 0.000 1.039 289 G HN 0.892 nan 8.290 nan 0.000 0.513 290 E N -1.758 118.600 120.200 0.264 0.000 2.371 290 E HA 0.087 4.436 4.350 -0.001 0.000 0.194 290 E C 0.179 176.854 176.600 0.124 0.000 1.012 290 E CA 0.167 56.668 56.400 0.168 0.000 0.860 290 E CB 0.471 30.247 29.700 0.126 0.000 0.811 290 E HN 0.043 nan 8.360 nan 0.000 0.502 291 V N 1.241 121.238 119.914 0.139 0.000 2.769 291 V HA 0.117 4.236 4.120 -0.001 0.000 0.312 291 V C 0.150 176.306 176.094 0.104 0.000 1.061 291 V CA -0.863 61.500 62.300 0.105 0.000 0.931 291 V CB 2.044 33.927 31.823 0.101 0.000 1.010 291 V HN 0.018 nan 8.190 nan 0.000 0.433 292 T N 4.351 118.952 114.554 0.078 0.000 2.891 292 T HA 0.002 4.352 4.350 -0.001 0.000 0.296 292 T C 0.913 175.658 174.700 0.076 0.000 1.025 292 T CA 0.690 62.832 62.100 0.069 0.000 1.149 292 T CB -0.323 68.576 68.868 0.051 0.000 1.007 292 T HN 0.835 nan 8.240 nan 0.000 0.528 293 N N 0.561 119.305 118.700 0.075 0.000 2.778 293 N HA -0.156 4.583 4.740 -0.001 0.000 0.249 293 N C -0.085 175.487 175.510 0.104 0.000 1.069 293 N CA 1.034 54.129 53.050 0.076 0.000 0.831 293 N CB -0.536 37.987 38.487 0.060 0.000 1.142 293 N HN 0.768 nan 8.380 nan 0.000 0.573 294 Q N 0.987 120.865 119.800 0.131 0.000 2.322 294 Q HA 0.531 4.870 4.340 -0.001 0.000 0.265 294 Q C -0.453 175.680 176.000 0.221 0.000 0.985 294 Q CA -0.224 55.685 55.803 0.178 0.000 0.849 294 Q CB 1.524 30.376 28.738 0.190 0.000 1.274 294 Q HN 0.313 nan 8.270 nan 0.000 0.449 295 S N 3.191 119.043 115.700 0.254 0.000 2.709 295 S HA 0.882 5.351 4.470 -0.001 0.000 0.302 295 S C -0.617 174.186 174.600 0.338 0.000 1.127 295 S CA -0.679 57.674 58.200 0.254 0.000 0.905 295 S CB 1.316 64.629 63.200 0.188 0.000 1.151 295 S HN 0.547 nan 8.310 nan 0.000 0.510 296 F N -1.137 118.852 119.950 0.065 0.000 2.629 296 F HA 0.854 5.381 4.527 -0.001 0.000 0.316 296 F C -0.677 174.942 175.800 -0.302 0.000 1.081 296 F CA -1.301 56.605 58.000 -0.158 0.000 0.954 296 F CB 1.470 40.200 39.000 -0.451 0.000 1.337 296 F HN 0.918 nan 8.300 nan 0.000 0.474 297 R N 2.639 122.897 120.500 -0.403 0.000 2.637 297 R HA 0.820 5.160 4.340 -0.001 0.000 0.291 297 R C -1.378 174.640 176.300 -0.471 0.000 0.963 297 R CA -0.860 54.762 56.100 -0.797 0.000 0.901 297 R CB 2.129 31.569 30.300 -1.433 0.000 1.160 297 R HN 0.961 nan 8.270 nan 0.000 0.457 298 I N -0.590 119.654 120.570 -0.544 0.000 2.441 298 I HA 0.526 4.695 4.170 -0.001 0.000 0.295 298 I C -0.988 175.019 176.117 -0.183 0.000 0.994 298 I CA -0.713 60.319 61.300 -0.448 0.000 1.144 298 I CB 2.479 39.900 38.000 -0.965 0.000 1.314 298 I HN 0.522 nan 8.210 nan 0.000 0.445 299 T N 7.389 122.007 114.554 0.106 0.000 2.847 299 T HA 0.573 4.923 4.350 -0.001 0.000 0.291 299 T C -0.193 174.628 174.700 0.202 0.000 0.998 299 T CA -0.392 61.768 62.100 0.100 0.000 0.967 299 T CB 1.133 70.014 68.868 0.022 0.000 0.954 299 T HN 0.634 nan 8.240 nan 0.000 0.441 300 I N 1.475 122.141 120.570 0.160 0.000 2.392 300 I HA 0.645 4.815 4.170 -0.001 0.000 0.295 300 I C -0.335 175.880 176.117 0.163 0.000 0.985 300 I CA -1.144 60.229 61.300 0.121 0.000 1.221 300 I CB 0.848 38.942 38.000 0.156 0.000 1.366 300 I HN 0.404 nan 8.210 nan 0.000 0.467 301 L N 5.668 126.954 121.223 0.104 0.000 2.468 301 L HA 0.409 4.748 4.340 -0.001 0.000 0.254 301 L C -1.171 175.674 176.870 -0.043 0.000 1.171 301 L CA -1.607 53.284 54.840 0.085 0.000 0.809 301 L CB 0.155 42.246 42.059 0.053 0.000 1.155 301 L HN 0.465 nan 8.230 nan 0.000 0.473 302 P HA -0.188 nan 4.420 nan 0.000 0.216 302 P C 1.024 177.980 177.300 -0.574 0.000 1.150 302 P CA 1.331 63.928 63.100 -0.839 0.000 0.837 302 P CB 0.136 31.597 31.700 -0.399 0.000 0.786 303 Q N -0.815 118.837 119.800 -0.247 0.000 2.522 303 Q HA -0.190 4.149 4.340 -0.001 0.000 0.216 303 Q C 2.029 177.991 176.000 -0.063 0.000 0.986 303 Q CA 1.261 56.994 55.803 -0.116 0.000 0.901 303 Q CB -0.351 28.369 28.738 -0.031 0.000 0.954 303 Q HN 0.351 nan 8.270 nan 0.000 0.502 304 Q N -1.743 118.000 119.800 -0.095 0.000 2.387 304 Q HA -0.016 4.324 4.340 -0.001 0.000 0.212 304 Q C 0.935 176.957 176.000 0.036 0.000 0.925 304 Q CA 0.665 56.469 55.803 0.001 0.000 0.901 304 Q CB 0.350 29.109 28.738 0.036 0.000 1.020 304 Q HN 0.649 nan 8.270 nan 0.000 0.545 305 Y N -1.588 118.717 120.300 0.007 0.000 2.457 305 Y HA 0.440 4.990 4.550 -0.001 0.000 0.263 305 Y C -0.259 175.630 175.900 -0.018 0.000 1.164 305 Y CA -0.374 57.694 58.100 -0.054 0.000 1.274 305 Y CB -0.030 38.349 38.460 -0.136 0.000 1.097 305 Y HN -0.199 nan 8.280 nan 0.000 0.523 306 L N 3.163 124.308 121.223 -0.130 0.000 2.287 306 L HA 0.415 4.755 4.340 -0.001 0.000 0.280 306 L C 0.139 177.150 176.870 0.235 0.000 1.055 306 L CA -0.413 54.451 54.840 0.040 0.000 0.863 306 L CB 0.722 42.646 42.059 -0.226 0.000 1.245 306 L HN 0.114 nan 8.230 nan 0.000 0.432 307 R N 4.506 125.144 120.500 0.230 0.000 2.248 307 R HA 0.290 4.629 4.340 -0.001 0.000 0.328 307 R C -2.340 174.051 176.300 0.152 0.000 1.067 307 R CA -1.586 54.617 56.100 0.171 0.000 0.924 307 R CB 0.882 31.237 30.300 0.091 0.000 1.013 307 R HN 0.192 nan 8.270 nan 0.000 0.454 308 P HA 0.003 nan 4.420 nan 0.000 0.264 308 P C -0.802 176.398 177.300 -0.167 0.000 1.229 308 P CA 0.030 62.959 63.100 -0.285 0.000 0.780 308 P CB 0.825 32.372 31.700 -0.254 0.000 0.808 321 K N 1.103 121.695 120.400 0.320 0.000 2.469 321 K HA 0.490 4.810 4.320 -0.001 0.000 0.254 321 K C -1.845 174.899 176.600 0.241 0.000 0.939 321 K CA -0.844 55.585 56.287 0.237 0.000 0.812 321 K CB 1.683 34.255 32.500 0.120 0.000 1.301 321 K HN 0.525 nan 8.250 nan 0.000 0.433 322 F N 2.598 122.494 119.950 -0.090 0.000 2.466 322 F HA 0.263 4.790 4.527 -0.001 0.000 0.363 322 F C 0.404 176.202 175.800 -0.003 0.000 1.109 322 F CA -0.173 57.768 58.000 -0.098 0.000 1.161 322 F CB 0.785 39.448 39.000 -0.562 0.000 1.117 322 F HN 0.619 nan 8.300 nan 0.000 0.539 323 A N 7.605 130.263 122.820 -0.270 0.000 2.640 323 A HA 0.403 4.722 4.320 -0.001 0.000 0.282 323 A C 0.018 177.442 177.584 -0.266 0.000 1.357 323 A CA -0.146 51.790 52.037 -0.168 0.000 0.946 323 A CB -1.092 17.892 19.000 -0.028 0.000 1.065 323 A HN 0.616 nan 8.150 nan 0.000 0.541 324 I N 1.155 121.421 120.570 -0.506 0.000 2.418 324 I HA 0.345 4.515 4.170 -0.001 0.000 0.287 324 I C 0.049 176.232 176.117 0.110 0.000 1.008 324 I CA -0.273 60.875 61.300 -0.254 0.000 1.104 324 I CB 2.211 39.969 38.000 -0.403 0.000 1.264 324 I HN 0.270 nan 8.210 nan 0.000 0.438 325 S N 3.228 118.981 115.700 0.088 0.000 2.667 325 S HA 0.869 5.339 4.470 -0.001 0.000 0.292 325 S C -0.333 174.044 174.600 -0.371 0.000 1.126 325 S CA -0.735 57.440 58.200 -0.042 0.000 0.881 325 S CB 1.624 64.772 63.200 -0.086 0.000 1.132 325 S HN 0.656 nan 8.310 nan 0.000 0.492 326 Q N -0.033 119.170 119.800 -0.995 0.000 2.382 326 Q HA 0.759 5.098 4.340 -0.001 0.000 0.229 326 Q C 0.165 175.951 176.000 -0.357 0.000 1.006 326 Q CA -0.335 54.914 55.803 -0.924 0.000 0.916 326 Q CB 0.691 28.741 28.738 -1.147 0.000 1.235 326 Q HN 1.376 nan 8.270 nan 0.000 0.512 327 S N -1.656 113.918 115.700 -0.210 0.000 2.579 327 S HA 0.593 5.063 4.470 -0.001 0.000 0.272 327 S C 0.152 174.694 174.600 -0.096 0.000 1.141 327 S CA 0.196 58.319 58.200 -0.128 0.000 0.843 327 S CB 1.606 64.746 63.200 -0.101 0.000 1.122 327 S HN 1.514 nan 8.310 nan 0.000 0.468 328 S N 0.390 116.031 115.700 -0.098 0.000 2.603 328 S HA 0.118 4.588 4.470 -0.001 0.000 0.232 328 S C 1.122 175.620 174.600 -0.170 0.000 1.016 328 S CA 0.625 58.759 58.200 -0.110 0.000 0.976 328 S CB -0.186 62.970 63.200 -0.073 0.000 0.921 328 S HN 0.872 nan 8.310 nan 0.000 0.516 329 T N -1.775 112.687 114.554 -0.154 0.000 3.044 329 T HA 0.602 4.951 4.350 -0.001 0.000 0.250 329 T C 1.164 175.734 174.700 -0.217 0.000 1.081 329 T CA 0.403 62.396 62.100 -0.179 0.000 1.040 329 T CB 0.230 69.009 68.868 -0.148 0.000 0.962 329 T HN 1.128 nan 8.240 nan 0.000 0.506 330 G N 0.851 109.540 108.800 -0.184 0.000 2.298 330 G HA2 0.164 4.124 3.960 -0.001 0.000 0.309 330 G HA3 0.164 4.124 3.960 -0.001 0.000 0.309 330 G C -0.934 173.919 174.900 -0.078 0.000 1.279 330 G CA -0.575 44.440 45.100 -0.143 0.000 1.042 330 G HN 0.314 nan 8.290 nan 0.000 0.480 331 T N 0.283 114.813 114.554 -0.040 0.000 2.780 331 T HA 0.493 4.843 4.350 -0.001 0.000 0.294 331 T C -0.163 174.513 174.700 -0.039 0.000 0.949 331 T CA 0.160 62.251 62.100 -0.015 0.000 1.074 331 T CB 0.679 69.559 68.868 0.019 0.000 0.910 331 T HN 0.840 nan 8.240 nan 0.000 0.501 332 C N 5.447 124.728 119.300 -0.032 0.000 2.291 332 C HA 0.401 4.860 4.460 -0.001 0.000 0.322 332 C C 0.749 175.747 174.990 0.013 0.000 1.205 332 C CA -0.990 58.013 59.018 -0.024 0.000 1.495 332 C CB -0.797 26.917 27.740 -0.043 0.000 2.127 332 C HN 0.871 nan 8.230 nan 0.000 0.452 333 M N 3.424 123.049 119.600 0.042 0.000 2.775 333 M HA 0.253 4.732 4.480 -0.001 0.000 0.313 333 M C 1.083 177.445 176.300 0.102 0.000 1.429 333 M CA 0.295 55.639 55.300 0.074 0.000 1.494 333 M CB -0.138 32.521 32.600 0.098 0.000 1.274 333 M HN 0.920 nan 8.290 nan 0.000 0.491 334 G N 0.978 109.827 108.800 0.080 0.000 2.504 334 G HA2 0.445 4.405 3.960 -0.001 0.000 0.257 334 G HA3 0.445 4.405 3.960 -0.001 0.000 0.257 334 G C 0.939 175.905 174.900 0.111 0.000 1.451 334 G CA 0.034 45.185 45.100 0.085 0.000 1.059 334 G HN 0.679 nan 8.290 nan 0.000 0.550 335 A N -1.499 121.388 122.820 0.113 0.000 2.024 335 A HA 0.001 4.320 4.320 -0.001 0.000 0.220 335 A C 2.520 180.179 177.584 0.126 0.000 1.164 335 A CA 1.967 54.090 52.037 0.142 0.000 0.643 335 A CB -0.651 18.468 19.000 0.199 0.000 0.806 335 A HN 0.449 nan 8.150 nan 0.000 0.451 336 V N 0.475 120.451 119.914 0.104 0.000 2.255 336 V HA -0.293 3.826 4.120 -0.001 0.000 0.247 336 V C 2.451 178.615 176.094 0.116 0.000 1.051 336 V CA 2.034 64.394 62.300 0.099 0.000 1.018 336 V CB -0.640 31.230 31.823 0.078 0.000 0.641 336 V HN 0.539 nan 8.190 nan 0.000 0.445 337 I N -0.598 120.062 120.570 0.149 0.000 2.163 337 I HA -0.233 3.937 4.170 -0.001 0.000 0.240 337 I C 2.487 178.800 176.117 0.325 0.000 1.081 337 I CA 1.970 63.420 61.300 0.250 0.000 1.353 337 I CB -0.907 37.232 38.000 0.232 0.000 1.054 337 I HN 0.317 nan 8.210 nan 0.000 0.407 338 M N -0.082 119.670 119.600 0.254 0.000 2.279 338 M HA -0.196 4.284 4.480 -0.001 0.000 0.264 338 M C 1.865 178.239 176.300 0.123 0.000 1.062 338 M CA 1.478 56.915 55.300 0.228 0.000 1.099 338 M CB -0.464 32.218 32.600 0.136 0.000 1.394 338 M HN 0.207 nan 8.290 nan 0.000 0.426 339 E N -0.071 120.173 120.200 0.073 0.000 2.347 339 E HA -0.069 4.281 4.350 -0.001 0.000 0.196 339 E C 1.974 178.544 176.600 -0.050 0.000 1.008 339 E CA 0.657 57.080 56.400 0.037 0.000 0.852 339 E CB -0.074 29.677 29.700 0.085 0.000 0.783 339 E HN 0.594 nan 8.360 nan 0.000 0.505 340 G N -0.112 108.528 108.800 -0.267 0.000 2.623 340 G HA2 0.017 3.976 3.960 -0.001 0.000 0.214 340 G HA3 0.017 3.976 3.960 -0.001 0.000 0.214 340 G C 0.161 174.473 174.900 -0.981 0.000 1.138 340 G CA 0.039 44.684 45.100 -0.758 0.000 0.794 340 G HN 0.014 nan 8.290 nan 0.000 0.535 341 F N -2.232 117.762 119.950 0.074 0.000 2.588 341 F HA 0.454 4.980 4.527 -0.001 0.000 0.314 341 F C -0.836 175.027 175.800 0.104 0.000 1.069 341 F CA -1.732 56.325 58.000 0.096 0.000 0.931 341 F CB 1.553 40.666 39.000 0.187 0.000 1.260 341 F HN -0.092 nan 8.300 nan 0.000 0.465 342 Y N 2.570 122.967 120.300 0.163 0.000 2.393 342 Y HA 0.573 5.122 4.550 -0.001 0.000 0.338 342 Y C -0.829 174.977 175.900 -0.157 0.000 1.029 342 Y CA -0.913 57.200 58.100 0.022 0.000 1.239 342 Y CB 0.627 39.126 38.460 0.065 0.000 1.170 342 Y HN 0.309 nan 8.280 nan 0.000 0.515 343 V N 7.509 127.062 119.914 -0.602 0.000 2.384 343 V HA 0.347 4.467 4.120 -0.001 0.000 0.287 343 V C -0.660 174.864 176.094 -0.951 0.000 1.020 343 V CA -1.030 60.756 62.300 -0.856 0.000 0.850 343 V CB 1.322 32.685 31.823 -0.766 0.000 0.987 343 V HN 0.537 nan 8.190 nan 0.000 0.436 344 V N 5.613 124.942 119.914 -0.975 0.000 2.350 344 V HA 0.409 4.528 4.120 -0.001 0.000 0.276 344 V C -0.385 175.251 176.094 -0.763 0.000 1.028 344 V CA -0.273 61.601 62.300 -0.710 0.000 0.860 344 V CB 1.038 32.593 31.823 -0.445 0.000 0.990 344 V HN 0.729 nan 8.190 nan 0.000 0.453 345 F N 2.860 122.325 119.950 -0.807 0.000 2.499 345 F HA 0.266 4.792 4.527 -0.001 0.000 0.353 345 F C 0.883 176.359 175.800 -0.540 0.000 1.196 345 F CA -0.436 57.036 58.000 -0.880 0.000 1.244 345 F CB 0.368 38.314 39.000 -1.756 0.000 1.577 345 F HN 0.429 nan 8.300 nan 0.000 0.614 346 D N 2.671 122.980 120.400 -0.152 0.000 2.551 346 D HA 0.070 4.710 4.640 -0.001 0.000 0.223 346 D C 1.442 177.777 176.300 0.058 0.000 1.144 346 D CA 0.150 54.128 54.000 -0.037 0.000 1.025 346 D CB 0.219 41.001 40.800 -0.030 0.000 1.085 346 D HN 0.426 nan 8.370 nan 0.000 0.506 347 R N 1.509 122.078 120.500 0.116 0.000 2.120 347 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 347 R C 2.113 178.532 176.300 0.197 0.000 1.123 347 R CA 1.265 57.520 56.100 0.257 0.000 0.975 347 R CB 0.001 30.500 30.300 0.332 0.000 0.866 347 R HN 0.354 nan 8.270 nan 0.000 0.446 348 A N 1.243 124.146 122.820 0.139 0.000 1.908 348 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 348 A C 1.714 179.332 177.584 0.057 0.000 1.181 348 A CA 1.345 53.440 52.037 0.097 0.000 0.627 348 A CB -0.183 18.861 19.000 0.075 0.000 0.818 348 A HN 0.233 nan 8.150 nan 0.000 0.445 349 R N -1.723 118.794 120.500 0.028 0.000 2.546 349 R HA 0.226 4.566 4.340 -0.001 0.000 0.320 349 R C -0.100 176.211 176.300 0.018 0.000 1.021 349 R CA 0.137 56.232 56.100 -0.008 0.000 1.088 349 R CB 0.120 30.367 30.300 -0.088 0.000 1.278 349 R HN 0.476 nan 8.270 nan 0.000 0.557 350 K N 2.095 122.539 120.400 0.073 0.000 3.257 350 K HA -0.230 4.089 4.320 -0.001 0.000 0.270 350 K C -1.010 175.657 176.600 0.112 0.000 0.984 350 K CA 0.844 57.195 56.287 0.107 0.000 0.739 350 K CB -0.646 31.893 32.500 0.066 0.000 1.351 350 K HN 0.460 nan 8.250 nan 0.000 0.463 351 R N -0.363 120.202 120.500 0.109 0.000 2.710 351 R HA 0.624 4.964 4.340 -0.001 0.000 0.270 351 R C -0.955 175.408 176.300 0.104 0.000 1.021 351 R CA -1.147 55.028 56.100 0.124 0.000 0.889 351 R CB 1.123 31.470 30.300 0.078 0.000 1.243 351 R HN 0.063 nan 8.270 nan 0.000 0.464 352 I N 1.139 121.774 120.570 0.108 0.000 2.418 352 I HA 0.411 4.580 4.170 -0.001 0.000 0.287 352 I C 0.183 176.222 176.117 -0.130 0.000 1.008 352 I CA -0.830 60.375 61.300 -0.158 0.000 1.104 352 I CB 2.281 40.084 38.000 -0.328 0.000 1.264 352 I HN 0.864 nan 8.210 nan 0.000 0.438 353 G N 5.461 114.011 108.800 -0.417 0.000 2.356 353 G HA2 0.632 4.591 3.960 -0.001 0.000 0.298 353 G HA3 0.632 4.591 3.960 -0.001 0.000 0.298 353 G C -1.176 173.226 174.900 -0.830 0.000 1.145 353 G CA -0.152 44.453 45.100 -0.825 0.000 0.850 353 G HN 0.336 nan 8.290 nan 0.000 0.487 354 F N 0.881 120.511 119.950 -0.533 0.000 2.507 354 F HA 0.693 5.219 4.527 -0.001 0.000 0.325 354 F C 0.435 176.061 175.800 -0.290 0.000 1.116 354 F CA -0.441 57.341 58.000 -0.364 0.000 0.930 354 F CB 2.654 41.473 39.000 -0.301 0.000 1.146 354 F HN 0.700 nan 8.300 nan 0.000 0.447 355 A N 1.866 124.703 122.820 0.029 0.000 2.539 355 A HA 0.741 5.060 4.320 -0.001 0.000 0.296 355 A C -1.331 176.464 177.584 0.351 0.000 1.073 355 A CA -0.847 51.264 52.037 0.123 0.000 0.700 355 A CB 1.141 20.076 19.000 -0.109 0.000 1.296 355 A HN 0.439 nan 8.150 nan 0.000 0.405 356 V N 1.823 121.937 119.914 0.333 0.000 2.557 356 V HA 0.178 4.298 4.120 -0.001 0.000 0.301 356 V C 1.228 177.457 176.094 0.226 0.000 1.026 356 V CA 0.531 62.973 62.300 0.237 0.000 1.137 356 V CB 0.932 32.819 31.823 0.107 0.000 0.917 356 V HN 0.922 nan 8.190 nan 0.000 0.484 357 S N 4.228 120.014 115.700 0.144 0.000 2.549 357 S HA 0.361 4.831 4.470 -0.001 0.000 0.279 357 S C 1.256 176.023 174.600 0.278 0.000 1.321 357 S CA -0.134 58.199 58.200 0.222 0.000 1.054 357 S CB 1.206 64.511 63.200 0.175 0.000 0.899 357 S HN 0.994 nan 8.310 nan 0.000 0.497 358 A N 3.227 126.152 122.820 0.175 0.000 2.168 358 A HA 0.026 4.345 4.320 -0.001 0.000 0.215 358 A C 1.855 179.509 177.584 0.117 0.000 1.152 358 A CA 0.997 53.107 52.037 0.122 0.000 0.716 358 A CB -1.015 18.005 19.000 0.033 0.000 0.794 358 A HN 1.213 nan 8.150 nan 0.000 0.465 359 c N -0.963 117.718 118.600 0.135 0.000 3.104 359 c HA 0.333 4.903 4.570 -0.001 0.000 0.284 359 c C 0.903 175.054 174.090 0.103 0.000 1.326 359 c CA -0.185 56.199 56.329 0.092 0.000 1.725 359 c CB -1.753 40.801 42.510 0.074 0.000 2.156 359 c HN 0.671 nan 8.230 nan 0.000 0.638 360 H N 0.904 120.019 119.070 0.075 0.000 2.707 360 H HA 0.421 4.976 4.556 -0.001 0.000 0.359 360 H C -0.670 174.741 175.328 0.140 0.000 1.113 360 H CA -0.020 56.061 56.048 0.056 0.000 1.422 360 H CB 0.839 30.579 29.762 -0.037 0.000 1.443 360 H HN 0.157 nan 8.280 nan 0.000 0.591 361 V N 6.758 126.678 119.914 0.010 0.000 2.415 361 V HA 0.083 4.202 4.120 -0.001 0.000 0.267 361 V C 0.591 176.662 176.094 -0.037 0.000 1.042 361 V CA 0.107 62.373 62.300 -0.057 0.000 1.000 361 V CB -0.819 31.004 31.823 -0.001 0.000 1.015 361 V HN 0.929 nan 8.190 nan 0.000 0.478 362 H N 2.562 121.486 119.070 -0.243 0.000 2.895 362 H HA 0.694 5.250 4.556 -0.001 0.000 0.373 362 H C -1.093 174.181 175.328 -0.090 0.000 1.174 362 H CA -1.105 54.854 56.048 -0.148 0.000 1.144 362 H CB 2.324 31.967 29.762 -0.198 0.000 1.793 362 H HN 0.616 nan 8.280 nan 0.000 0.551 363 D N 0.750 121.140 120.400 -0.016 0.000 2.589 363 D HA 0.117 4.757 4.640 -0.001 0.000 0.268 363 D C 0.747 177.069 176.300 0.037 0.000 1.182 363 D CA -0.740 53.230 54.000 -0.050 0.000 1.087 363 D CB 0.903 41.688 40.800 -0.025 0.000 1.186 363 D HN 0.517 nan 8.370 nan 0.000 0.620 364 E N -1.557 118.655 120.200 0.020 0.000 2.371 364 E HA 0.082 4.432 4.350 -0.001 0.000 0.194 364 E C 1.662 178.293 176.600 0.051 0.000 1.012 364 E CA 0.662 57.087 56.400 0.042 0.000 0.860 364 E CB -0.424 29.287 29.700 0.019 0.000 0.811 364 E HN 0.482 nan 8.360 nan 0.000 0.502 365 F N 0.400 120.377 119.950 0.045 0.000 2.044 365 F HA 0.279 4.806 4.527 -0.001 0.000 0.287 365 F C 1.437 177.273 175.800 0.060 0.000 1.155 365 F CA 0.869 58.895 58.000 0.044 0.000 1.152 365 F CB -0.471 nan 39.000 nan 0.000 1.013 365 F HN -0.082 nan 8.300 nan 0.000 0.478 366 R N -0.369 120.173 120.500 0.070 0.000 2.637 366 R HA 0.547 4.887 4.340 -0.001 0.000 0.291 366 R C -1.049 175.325 176.300 0.124 0.000 0.963 366 R CA -0.125 56.025 56.100 0.082 0.000 0.901 366 R CB 1.707 32.048 30.300 0.068 0.000 1.160 366 R HN 0.537 nan 8.270 nan 0.000 0.457 367 T N 0.494 115.120 114.554 0.119 0.000 2.887 367 T HA 0.583 4.933 4.350 -0.001 0.000 0.288 367 T C -0.460 174.305 174.700 0.108 0.000 1.021 367 T CA -0.498 61.698 62.100 0.160 0.000 1.000 367 T CB 1.420 70.330 68.868 0.069 0.000 1.034 367 T HN 0.666 nan 8.240 nan 0.000 0.467 368 A N 2.370 125.241 122.820 0.085 0.000 2.445 368 A HA 0.697 5.017 4.320 -0.001 0.000 0.242 368 A C 0.390 177.925 177.584 -0.081 0.000 1.075 368 A CA 0.028 51.977 52.037 -0.148 0.000 0.777 368 A CB -0.316 18.327 19.000 -0.595 0.000 1.013 368 A HN 1.390 nan 8.150 nan 0.000 0.493 369 A N 1.138 124.006 122.820 0.080 0.000 2.515 369 A HA 0.646 4.966 4.320 -0.001 0.000 0.298 369 A C -1.078 176.608 177.584 0.170 0.000 1.059 369 A CA -0.436 51.666 52.037 0.109 0.000 0.698 369 A CB 1.585 20.614 19.000 0.048 0.000 1.289 369 A HN 1.276 nan 8.150 nan 0.000 0.404 370 V N 1.898 121.872 119.914 0.099 0.000 2.444 370 V HA 0.558 4.678 4.120 -0.001 0.000 0.294 370 V C -0.424 175.577 176.094 -0.154 0.000 1.022 370 V CA -0.304 61.979 62.300 -0.029 0.000 0.850 370 V CB 1.189 33.032 31.823 0.032 0.000 0.992 370 V HN 0.963 nan 8.190 nan 0.000 0.426 371 E N 2.422 122.445 120.200 -0.295 0.000 2.314 371 E HA 0.828 5.177 4.350 -0.001 0.000 0.272 371 E C -0.048 176.163 176.600 -0.648 0.000 0.884 371 E CA -0.582 55.606 56.400 -0.352 0.000 0.753 371 E CB 2.819 32.477 29.700 -0.070 0.000 1.213 371 E HN 0.902 nan 8.360 nan 0.000 0.432 372 G N 1.707 109.917 108.800 -0.983 0.000 2.488 372 G HA2 0.450 4.409 3.960 -0.001 0.000 0.301 372 G HA3 0.450 4.409 3.960 -0.001 0.000 0.301 372 G C -2.904 171.619 174.900 -0.629 0.000 1.339 372 G CA -0.782 43.624 45.100 -1.158 0.000 0.803 372 G HN 0.373 nan 8.290 nan 0.000 0.482 373 P HA 0.689 nan 4.420 nan 0.000 0.279 373 P C -1.402 175.628 177.300 -0.449 0.000 1.252 373 P CA -0.369 62.603 63.100 -0.213 0.000 0.811 373 P CB 1.180 32.974 31.700 0.157 0.000 1.035 374 F N -0.736 119.242 119.950 0.046 0.000 2.538 374 F HA 0.366 4.893 4.527 -0.001 0.000 0.325 374 F C 0.242 176.089 175.800 0.078 0.000 1.066 374 F CA -1.088 56.958 58.000 0.076 0.000 0.946 374 F CB 1.888 40.979 39.000 0.150 0.000 1.199 374 F HN -0.070 nan 8.300 nan 0.000 0.473 375 V N 1.718 121.785 119.914 0.255 0.000 2.364 375 V HA 0.421 4.540 4.120 -0.001 0.000 0.272 375 V C -0.517 175.643 176.094 0.110 0.000 1.036 375 V CA -0.191 62.198 62.300 0.148 0.000 0.880 375 V CB 1.095 32.978 31.823 0.101 0.000 0.991 375 V HN 0.799 nan 8.190 nan 0.000 0.460 376 T N 6.652 121.258 114.554 0.086 0.000 2.949 376 T HA 0.571 4.920 4.350 -0.001 0.000 0.300 376 T C -0.416 174.305 174.700 0.034 0.000 0.988 376 T CA -0.444 61.676 62.100 0.034 0.000 0.993 376 T CB 1.031 69.911 68.868 0.019 0.000 0.984 376 T HN 0.308 nan 8.240 nan 0.000 0.442 377 L N 2.230 123.463 121.223 0.016 0.000 2.399 377 L HA 0.498 4.838 4.340 -0.001 0.000 0.265 377 L C 0.199 177.076 176.870 0.011 0.000 1.089 377 L CA -0.805 54.046 54.840 0.018 0.000 0.802 377 L CB 0.372 42.438 42.059 0.011 0.000 1.180 377 L HN 0.635 nan 8.230 nan 0.000 0.454 378 D N 0.689 121.098 120.400 0.015 0.000 2.870 378 D HA -0.208 4.431 4.640 -0.001 0.000 0.228 378 D C 1.083 177.394 176.300 0.017 0.000 1.147 378 D CA 0.818 54.825 54.000 0.012 0.000 0.757 378 D CB -0.737 40.064 40.800 0.001 0.000 1.091 378 D HN 0.629 nan 8.370 nan 0.000 0.429 379 M N -0.305 119.312 119.600 0.028 0.000 2.213 379 M HA -0.151 4.329 4.480 -0.001 0.000 0.263 379 M C 1.979 178.305 176.300 0.043 0.000 1.062 379 M CA 1.283 56.606 55.300 0.038 0.000 1.105 379 M CB -0.063 32.567 32.600 0.050 0.000 1.385 379 M HN -0.004 nan 8.290 nan 0.000 0.417 380 E N 0.690 120.914 120.200 0.039 0.000 2.160 380 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 380 E C 1.404 178.024 176.600 0.034 0.000 0.991 380 E CA 1.190 57.614 56.400 0.039 0.000 0.810 380 E CB -0.493 29.225 29.700 0.030 0.000 0.742 380 E HN 0.527 nan 8.360 nan 0.000 0.466 381 D N 0.338 120.752 120.400 0.024 0.000 2.178 381 D HA -0.124 4.516 4.640 -0.001 0.000 0.201 381 D C 1.903 178.222 176.300 0.031 0.000 0.980 381 D CA 0.738 54.747 54.000 0.016 0.000 0.842 381 D CB -0.508 40.293 40.800 0.003 0.000 0.948 381 D HN 0.223 nan 8.370 nan 0.000 0.472 382 c N 0.837 119.464 118.600 0.044 0.000 2.419 382 c HA 0.103 4.673 4.570 -0.001 0.000 0.283 382 c C 1.684 175.840 174.090 0.110 0.000 1.373 382 c CA -0.068 56.301 56.329 0.067 0.000 1.781 382 c CB -1.368 41.188 42.510 0.077 0.000 1.886 382 c HN 0.241 nan 8.230 nan 0.000 0.520 383 G N -0.678 108.185 108.800 0.104 0.000 2.354 383 G HA2 0.327 4.286 3.960 -0.001 0.000 0.266 383 G HA3 0.327 4.286 3.960 -0.001 0.000 0.266 383 G C -0.671 174.323 174.900 0.157 0.000 1.242 383 G CA 0.014 45.196 45.100 0.136 0.000 0.923 383 G HN 0.464 nan 8.290 nan 0.000 0.476 384 Y N 3.562 123.917 120.300 0.092 0.000 2.359 384 Y HA 0.188 4.738 4.550 -0.001 0.000 0.330 384 Y C 0.625 176.570 175.900 0.074 0.000 1.143 384 Y CA -0.081 58.079 58.100 0.099 0.000 1.318 384 Y CB 0.533 39.083 38.460 0.150 0.000 1.234 384 Y HN 0.497 nan 8.280 nan 0.000 0.522 446 S N -0.281 115.277 115.700 -0.238 0.000 2.557 446 S HA 0.768 5.237 4.470 -0.001 0.000 0.291 446 S C -1.497 172.851 174.600 -0.421 0.000 1.116 446 S CA -0.642 57.456 58.200 -0.169 0.000 0.992 446 S CB 1.719 64.861 63.200 -0.097 0.000 1.028 446 S HN 0.371 nan 8.310 nan 0.000 0.484 447 F N 2.279 122.241 119.950 0.021 0.000 2.584 447 F HA 0.378 4.905 4.527 -0.001 0.000 0.328 447 F C 0.543 176.364 175.800 0.036 0.000 1.407 447 F CA -0.817 57.206 58.000 0.038 0.000 1.145 447 F CB 1.034 40.068 39.000 0.056 0.000 1.440 447 F HN 0.633 nan 8.300 nan 0.000 0.580 448 V N 0.000 119.982 119.914 0.113 0.000 2.409 448 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 448 V CA 0.000 62.348 62.300 0.080 0.000 1.235 448 V CB 0.000 31.844 31.823 0.034 0.000 1.184 448 V HN 0.000 nan 8.190 nan 0.000 0.556