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 2zjj_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGAWAGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXXX GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG CTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE XXXXXXDDcY KFAISQSSTG TVMGAVIMEG 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 0.000 176.695 176.600 0.158 0.000 1.382 1 E CA 0.000 56.471 56.400 0.118 0.000 0.976 1 E CB 0.000 29.764 29.700 0.107 0.000 0.812 2 M N 0.887 120.590 119.600 0.173 0.000 2.516 2 M HA 0.144 4.623 4.480 -0.001 0.000 0.259 2 M C 0.622 176.990 176.300 0.113 0.000 1.146 2 M CA 0.442 55.844 55.300 0.171 0.000 1.122 2 M CB 0.867 33.593 32.600 0.211 0.000 1.341 2 M HN -0.182 nan 8.290 nan 0.000 0.478 3 V N 2.672 122.643 119.914 0.095 0.000 2.655 3 V HA -0.074 4.045 4.120 -0.001 0.000 0.300 3 V C 0.259 176.359 176.094 0.011 0.000 1.044 3 V CA 0.480 62.811 62.300 0.050 0.000 1.095 3 V CB 0.323 32.170 31.823 0.040 0.000 0.952 3 V HN 0.525 nan 8.190 nan 0.000 0.485 4 D N 2.877 123.275 120.400 -0.004 0.000 2.835 4 D HA -0.157 4.482 4.640 -0.001 0.000 0.230 4 D C 0.800 177.060 176.300 -0.067 0.000 1.130 4 D CA 1.095 55.075 54.000 -0.033 0.000 0.738 4 D CB -0.857 39.919 40.800 -0.040 0.000 1.090 4 D HN 0.937 nan 8.370 nan 0.000 0.433 5 N N -0.105 118.572 118.700 -0.039 0.000 2.280 5 N HA 0.010 4.750 4.740 -0.001 0.000 0.192 5 N C 0.542 176.034 175.510 -0.030 0.000 1.109 5 N CA 0.111 53.135 53.050 -0.045 0.000 0.855 5 N CB 0.288 38.804 38.487 0.049 0.000 0.974 5 N HN 0.336 nan 8.380 nan 0.000 0.482 6 L N 0.492 121.691 121.223 -0.040 0.000 2.322 6 L HA 0.528 4.868 4.340 -0.001 0.000 0.279 6 L C 0.266 177.058 176.870 -0.130 0.000 1.036 6 L CA -0.711 54.090 54.840 -0.065 0.000 0.807 6 L CB 1.474 43.527 42.059 -0.010 0.000 1.226 6 L HN -0.030 nan 8.230 nan 0.000 0.433 7 R N 0.775 121.049 120.500 -0.376 0.000 2.855 7 R HA 0.864 5.203 4.340 -0.001 0.000 0.266 7 R C -0.995 174.848 176.300 -0.762 0.000 1.034 7 R CA -0.973 54.825 56.100 -0.503 0.000 0.944 7 R CB 2.373 32.359 30.300 -0.524 0.000 1.219 7 R HN 0.788 nan 8.270 nan 0.000 0.474 8 G N -0.317 108.215 108.800 -0.448 0.000 2.277 8 G HA2 0.336 4.295 3.960 -0.001 0.000 0.272 8 G HA3 0.336 4.295 3.960 -0.001 0.000 0.272 8 G C -1.411 173.339 174.900 -0.250 0.000 1.692 8 G CA -0.458 44.478 45.100 -0.274 0.000 0.926 8 G HN 0.578 nan 8.290 nan 0.000 0.720 9 K N 0.411 120.761 120.400 -0.084 0.000 2.168 9 K HA 0.844 5.163 4.320 -0.001 0.000 0.258 9 K C 1.019 177.541 176.600 -0.130 0.000 1.010 9 K CA 0.358 56.594 56.287 -0.085 0.000 0.929 9 K CB 1.074 33.558 32.500 -0.026 0.000 0.998 9 K HN 1.994 nan 8.250 nan 0.000 0.479 10 S N 0.343 115.992 115.700 -0.085 0.000 2.546 10 S HA 0.403 4.872 4.470 -0.001 0.000 0.290 10 S C 1.453 176.034 174.600 -0.032 0.000 1.262 10 S CA 1.314 59.480 58.200 -0.057 0.000 1.083 10 S CB -1.016 62.179 63.200 -0.008 0.000 0.859 10 S HN 2.142 nan 8.310 nan 0.000 0.495 11 G N 4.164 112.949 108.800 -0.025 0.000 2.162 11 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.260 11 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.260 11 G C 0.496 175.407 174.900 0.018 0.000 0.976 11 G CA 0.744 45.849 45.100 0.009 0.000 0.655 11 G HN 0.720 nan 8.290 nan 0.000 0.533 12 Q N -0.829 118.977 119.800 0.010 0.000 2.353 12 Q HA 0.459 4.798 4.340 -0.001 0.000 0.240 12 Q C 1.067 177.198 176.000 0.217 0.000 0.868 12 Q CA 0.461 56.320 55.803 0.093 0.000 0.944 12 Q CB 1.617 30.392 28.738 0.061 0.000 1.104 12 Q HN 1.628 nan 8.270 nan 0.000 0.531 13 G N 0.568 109.395 108.800 0.046 0.000 2.592 13 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.685 13 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.685 13 G C -1.574 173.269 174.900 -0.094 0.000 1.278 13 G CA -1.035 44.067 45.100 0.004 0.000 0.822 13 G HN 0.082 nan 8.290 nan 0.000 0.652 14 Y N 0.554 120.838 120.300 -0.026 0.000 2.308 14 Y HA 0.648 5.197 4.550 -0.001 0.000 0.329 14 Y C 0.783 176.641 175.900 -0.070 0.000 1.111 14 Y CA -0.008 58.043 58.100 -0.081 0.000 1.179 14 Y CB 1.424 39.829 38.460 -0.091 0.000 1.201 14 Y HN 0.765 nan 8.280 nan 0.000 0.483 15 Y N 0.270 120.623 120.300 0.087 0.000 2.576 15 Y HA 0.809 5.358 4.550 -0.001 0.000 0.346 15 Y C -1.667 174.267 175.900 0.056 0.000 1.018 15 Y CA -1.791 56.325 58.100 0.026 0.000 1.050 15 Y CB 0.872 39.379 38.460 0.078 0.000 1.280 15 Y HN 0.403 nan 8.280 nan 0.000 0.474 16 V N 1.842 121.901 119.914 0.243 0.000 2.769 16 V HA 0.364 4.483 4.120 -0.001 0.000 0.312 16 V C -0.510 175.715 176.094 0.218 0.000 1.061 16 V CA -0.862 61.539 62.300 0.168 0.000 0.931 16 V CB 1.859 33.720 31.823 0.063 0.000 1.010 16 V HN 0.950 nan 8.190 nan 0.000 0.433 17 E N 5.191 125.518 120.200 0.212 0.000 2.366 17 E HA 0.323 4.672 4.350 -0.001 0.000 0.266 17 E C -0.777 175.883 176.600 0.100 0.000 1.015 17 E CA 0.270 56.779 56.400 0.183 0.000 0.906 17 E CB 0.786 30.630 29.700 0.240 0.000 0.979 17 E HN 0.545 nan 8.360 nan 0.000 0.443 18 M N 1.313 120.954 119.600 0.068 0.000 2.593 18 M HA 0.268 4.747 4.480 -0.001 0.000 0.290 18 M C -0.412 175.903 176.300 0.025 0.000 1.244 18 M CA -0.818 54.492 55.300 0.017 0.000 0.857 18 M CB 2.533 35.118 32.600 -0.025 0.000 1.738 18 M HN 0.392 nan 8.290 nan 0.000 0.461 19 T N -0.298 114.262 114.554 0.010 0.000 2.885 19 T HA 0.841 5.190 4.350 -0.001 0.000 0.285 19 T C -0.672 174.038 174.700 0.016 0.000 1.019 19 T CA -0.799 61.311 62.100 0.017 0.000 1.010 19 T CB 1.514 70.391 68.868 0.015 0.000 1.022 19 T HN 0.634 nan 8.240 nan 0.000 0.466 20 V N -0.916 118.999 119.914 0.002 0.000 2.638 20 V HA 0.956 5.075 4.120 -0.001 0.000 0.306 20 V C 0.538 176.661 176.094 0.049 0.000 1.052 20 V CA 0.083 62.358 62.300 -0.041 0.000 0.885 20 V CB 0.455 32.095 31.823 -0.305 0.000 0.999 20 V HN 1.903 nan 8.190 nan 0.000 0.424 21 G N 3.368 112.231 108.800 0.106 0.000 2.728 21 G HA2 0.127 4.087 3.960 -0.001 0.000 0.294 21 G HA3 0.127 4.087 3.960 -0.001 0.000 0.294 21 G C -0.396 174.578 174.900 0.122 0.000 1.342 21 G CA -0.286 44.925 45.100 0.184 0.000 0.866 21 G HN 1.713 nan 8.290 nan 0.000 0.534 22 S N 2.117 117.888 115.700 0.119 0.000 2.672 22 S HA 0.709 5.178 4.470 -0.001 0.000 0.291 22 S C -2.398 172.243 174.600 0.068 0.000 1.145 22 S CA -0.569 57.679 58.200 0.080 0.000 1.013 22 S CB 2.727 65.969 63.200 0.069 0.000 1.017 22 S HN 0.798 nan 8.310 nan 0.000 0.487 23 P HA 0.265 nan 4.420 nan 0.000 0.272 23 P C -2.884 174.445 177.300 0.048 0.000 1.223 23 P CA -1.530 61.594 63.100 0.041 0.000 0.784 23 P CB -0.819 30.897 31.700 0.026 0.000 0.923 24 P HA 0.066 nan 4.420 nan 0.000 0.262 24 P C -0.485 176.838 177.300 0.038 0.000 1.199 24 P CA 0.668 63.792 63.100 0.040 0.000 0.763 24 P CB 0.035 31.749 31.700 0.024 0.000 0.790 25 Q N 1.887 121.719 119.800 0.053 0.000 2.360 25 Q HA 0.254 4.594 4.340 -0.001 0.000 0.254 25 Q C -0.123 175.897 176.000 0.033 0.000 0.975 25 Q CA -0.372 55.459 55.803 0.047 0.000 0.912 25 Q CB 0.690 29.484 28.738 0.093 0.000 1.212 25 Q HN 0.359 nan 8.270 nan 0.000 0.452 26 T N 3.837 118.404 114.554 0.022 0.000 2.851 26 T HA 0.404 4.754 4.350 -0.001 0.000 0.298 26 T C -0.091 174.623 174.700 0.024 0.000 0.977 26 T CA -0.014 62.101 62.100 0.025 0.000 1.126 26 T CB 0.273 69.156 68.868 0.025 0.000 0.916 26 T HN 0.347 nan 8.240 nan 0.000 0.529 27 L N 3.049 124.293 121.223 0.035 0.000 2.424 27 L HA 0.462 4.801 4.340 -0.001 0.000 0.258 27 L C -0.220 176.684 176.870 0.056 0.000 0.995 27 L CA -1.104 53.757 54.840 0.036 0.000 0.821 27 L CB 2.286 44.368 42.059 0.038 0.000 1.383 27 L HN 0.557 nan 8.230 nan 0.000 0.410 28 N N 2.003 120.723 118.700 0.032 0.000 2.426 28 N HA 0.533 5.273 4.740 -0.001 0.000 0.275 28 N C -1.206 174.376 175.510 0.120 0.000 1.019 28 N CA -0.544 52.530 53.050 0.040 0.000 0.941 28 N CB 1.359 39.679 38.487 -0.279 0.000 1.123 28 N HN 0.243 nan 8.380 nan 0.000 0.486 29 I N 2.979 123.650 120.570 0.167 0.000 2.389 29 I HA 0.201 4.371 4.170 -0.001 0.000 0.288 29 I C -0.183 175.947 176.117 0.020 0.000 0.999 29 I CA -0.853 60.516 61.300 0.115 0.000 1.129 29 I CB 1.223 39.296 38.000 0.122 0.000 1.288 29 I HN 0.445 nan 8.210 nan 0.000 0.444 30 L N 7.925 129.000 121.223 -0.248 0.000 2.559 30 L HA 0.080 4.419 4.340 -0.001 0.000 0.274 30 L C -0.126 176.582 176.870 -0.270 0.000 1.205 30 L CA 0.500 55.025 54.840 -0.526 0.000 0.907 30 L CB 0.555 41.846 42.059 -1.280 0.000 1.153 30 L HN 0.337 nan 8.230 nan 0.000 0.490 31 V N 5.308 125.116 119.914 -0.177 0.000 2.427 31 V HA 0.248 4.367 4.120 -0.001 0.000 0.268 31 V C -0.232 175.768 176.094 -0.157 0.000 1.046 31 V CA -0.239 61.972 62.300 -0.149 0.000 0.970 31 V CB 0.883 32.641 31.823 -0.109 0.000 1.001 31 V HN 0.786 nan 8.190 nan 0.000 0.476 32 D N 3.182 123.489 120.400 -0.155 0.000 2.542 32 D HA 0.269 4.909 4.640 -0.001 0.000 0.252 32 D C 0.844 177.100 176.300 -0.074 0.000 1.222 32 D CA -0.244 53.687 54.000 -0.115 0.000 0.895 32 D CB 1.996 42.715 40.800 -0.134 0.000 1.207 32 D HN 0.574 nan 8.370 nan 0.000 0.558 33 T N -0.125 114.403 114.554 -0.043 0.000 3.107 33 T HA 0.237 4.586 4.350 -0.001 0.000 0.249 33 T C 1.398 176.231 174.700 0.221 0.000 1.096 33 T CA 0.210 62.344 62.100 0.058 0.000 1.012 33 T CB 0.338 69.124 68.868 -0.136 0.000 0.977 33 T HN 0.288 nan 8.240 nan 0.000 0.527 34 G N 0.978 109.865 108.800 0.145 0.000 3.126 34 G HA2 0.430 4.389 3.960 -0.001 0.000 0.224 34 G HA3 0.430 4.389 3.960 -0.001 0.000 0.224 34 G C 0.346 175.359 174.900 0.188 0.000 1.142 34 G CA 0.150 45.381 45.100 0.218 0.000 0.759 34 G HN 0.744 nan 8.290 nan 0.000 0.550 35 S N -1.852 113.909 115.700 0.101 0.000 2.685 35 S HA 0.669 5.138 4.470 -0.001 0.000 0.282 35 S C 0.032 174.668 174.600 0.060 0.000 1.159 35 S CA -0.240 58.026 58.200 0.109 0.000 0.833 35 S CB 1.890 65.250 63.200 0.267 0.000 1.151 35 S HN -0.085 nan 8.310 nan 0.000 0.485 36 S N 0.097 115.846 115.700 0.081 0.000 2.847 36 S HA 0.370 4.840 4.470 -0.001 0.000 0.254 36 S C -0.491 174.197 174.600 0.146 0.000 1.039 36 S CA -0.424 57.819 58.200 0.071 0.000 1.113 36 S CB -0.303 62.909 63.200 0.019 0.000 1.092 36 S HN 0.693 nan 8.310 nan 0.000 0.620 37 N N 1.239 120.069 118.700 0.215 0.000 2.430 37 N HA 0.469 5.208 4.740 -0.001 0.000 0.292 37 N C -1.277 174.428 175.510 0.326 0.000 1.051 37 N CA -0.386 52.834 53.050 0.284 0.000 0.917 37 N CB 0.907 39.610 38.487 0.361 0.000 1.164 37 N HN 0.246 nan 8.380 nan 0.000 0.484 38 F N 2.226 122.257 119.950 0.135 0.000 2.371 38 F HA 0.661 5.187 4.527 -0.002 0.000 0.363 38 F C -0.485 175.324 175.800 0.015 0.000 1.122 38 F CA -0.598 57.434 58.000 0.054 0.000 1.129 38 F CB 0.306 39.330 39.000 0.040 0.000 1.173 38 F HN 0.452 nan 8.300 nan 0.000 0.489 39 A N 6.115 128.627 122.820 -0.513 0.000 2.422 39 A HA 0.733 5.052 4.320 -0.001 0.000 0.302 39 A C -1.431 175.772 177.584 -0.635 0.000 1.041 39 A CA -0.539 51.102 52.037 -0.660 0.000 0.708 39 A CB 1.441 19.876 19.000 -0.941 0.000 1.257 39 A HN 0.934 nan 8.150 nan 0.000 0.414 40 V N -0.224 119.377 119.914 -0.522 0.000 2.914 40 V HA 0.940 5.060 4.120 -0.001 0.000 0.314 40 V C 0.491 176.567 176.094 -0.030 0.000 1.084 40 V CA -0.330 61.832 62.300 -0.231 0.000 0.963 40 V CB 1.368 33.026 31.823 -0.274 0.000 1.025 40 V HN 1.590 nan 8.190 nan 0.000 0.432 41 G N 1.280 110.174 108.800 0.157 0.000 2.313 41 G HA2 0.508 4.467 3.960 -0.001 0.000 0.250 41 G HA3 0.508 4.467 3.960 -0.001 0.000 0.250 41 G C 0.465 175.454 174.900 0.148 0.000 1.281 41 G CA 0.194 45.383 45.100 0.148 0.000 0.917 41 G HN 1.853 nan 8.290 nan 0.000 0.501 42 A N 1.612 124.482 122.820 0.083 0.000 2.609 42 A HA 0.783 5.103 4.320 -0.001 0.000 0.286 42 A C 0.705 178.239 177.584 -0.083 0.000 1.138 42 A CA 0.669 52.767 52.037 0.102 0.000 0.960 42 A CB 0.184 19.215 19.000 0.051 0.000 1.208 42 A HN 1.806 nan 8.150 nan 0.000 0.541 43 A N 0.547 123.160 122.820 -0.346 0.000 2.574 43 A HA 0.762 5.081 4.320 -0.001 0.000 0.297 43 A C -3.262 173.799 177.584 -0.873 0.000 1.062 43 A CA -1.478 50.173 52.037 -0.644 0.000 0.686 43 A CB 0.966 19.805 19.000 -0.267 0.000 1.285 43 A HN 0.033 nan 8.150 nan 0.000 0.403 44 P HA 0.169 nan 4.420 nan 0.000 0.267 44 P C -0.898 176.261 177.300 -0.235 0.000 1.200 44 P CA 0.632 63.397 63.100 -0.558 0.000 0.772 44 P CB 0.341 31.848 31.700 -0.321 0.000 0.855 45 H N 2.531 121.431 119.070 -0.283 0.000 3.038 45 H HA 0.201 4.757 4.556 -0.001 0.000 0.362 45 H C -2.078 173.084 175.328 -0.277 0.000 1.167 45 H CA -1.690 54.203 56.048 -0.257 0.000 1.197 45 H CB 2.216 31.821 29.762 -0.261 0.000 1.840 45 H HN 0.056 nan 8.280 nan 0.000 0.540 46 P HA -0.127 nan 4.420 nan 0.000 0.218 46 P C 0.777 177.946 177.300 -0.218 0.000 1.150 46 P CA 1.574 64.355 63.100 -0.533 0.000 0.841 46 P CB -0.044 31.147 31.700 -0.849 0.000 0.784 47 F N -2.569 117.394 119.950 0.022 0.000 2.695 47 F HA 0.187 4.713 4.527 -0.001 0.000 0.303 47 F C 0.963 176.640 175.800 -0.206 0.000 1.091 47 F CA -0.645 57.322 58.000 -0.055 0.000 1.300 47 F CB 0.262 39.286 39.000 0.041 0.000 1.071 47 F HN -0.242 nan 8.300 nan 0.000 0.578 48 L N 1.038 122.207 121.223 -0.090 0.000 2.275 48 L HA 0.244 4.583 4.340 -0.001 0.000 0.288 48 L C 1.080 177.860 176.870 -0.151 0.000 1.046 48 L CA -0.411 54.318 54.840 -0.184 0.000 0.805 48 L CB 0.983 42.878 42.059 -0.274 0.000 1.193 48 L HN 0.202 nan 8.230 nan 0.000 0.426 49 H N 3.433 122.469 119.070 -0.056 0.000 2.497 49 H HA 0.102 4.657 4.556 -0.001 0.000 0.282 49 H C 0.221 175.540 175.328 -0.015 0.000 1.003 49 H CA 0.413 56.444 56.048 -0.028 0.000 1.307 49 H CB 0.652 30.386 29.762 -0.046 0.000 1.437 49 H HN 0.560 nan 8.280 nan 0.000 0.544 50 R N -0.143 120.414 120.500 0.094 0.000 2.774 50 R HA 0.434 4.773 4.340 -0.001 0.000 0.272 50 R C -1.706 174.637 176.300 0.072 0.000 1.000 50 R CA -0.956 55.152 56.100 0.014 0.000 0.906 50 R CB 1.816 32.099 30.300 -0.028 0.000 1.227 50 R HN 0.014 nan 8.270 nan 0.000 0.468 51 Y N -1.532 118.752 120.300 -0.028 0.000 2.655 51 Y HA 0.480 5.029 4.550 -0.001 0.000 0.336 51 Y C -1.603 174.329 175.900 0.054 0.000 1.154 51 Y CA -1.784 56.307 58.100 -0.015 0.000 1.055 51 Y CB 0.832 39.259 38.460 -0.055 0.000 1.295 51 Y HN 0.596 nan 8.280 nan 0.000 0.465 52 Y N 2.644 123.011 120.300 0.111 0.000 2.480 52 Y HA 0.363 4.912 4.550 -0.001 0.000 0.341 52 Y C -0.613 175.311 175.900 0.040 0.000 1.031 52 Y CA -0.757 57.351 58.100 0.014 0.000 1.295 52 Y CB 0.740 39.195 38.460 -0.009 0.000 1.162 52 Y HN 0.709 nan 8.280 nan 0.000 0.523 53 Q N 6.804 126.468 119.800 -0.226 0.000 2.398 53 Q HA 0.290 4.629 4.340 -0.001 0.000 0.251 53 Q C 0.869 176.533 176.000 -0.559 0.000 0.999 53 Q CA -0.368 55.242 55.803 -0.321 0.000 0.874 53 Q CB 1.061 29.676 28.738 -0.204 0.000 1.215 53 Q HN 0.795 nan 8.270 nan 0.000 0.470 54 R N 1.149 121.175 120.500 -0.789 0.000 2.115 54 R HA -0.156 4.183 4.340 -0.001 0.000 0.230 54 R C 2.037 178.084 176.300 -0.421 0.000 1.111 54 R CA 1.099 56.655 56.100 -0.907 0.000 0.976 54 R CB 0.158 29.706 30.300 -1.254 0.000 0.870 54 R HN 0.623 nan 8.270 nan 0.000 0.445 55 Q N 1.074 120.716 119.800 -0.264 0.000 2.369 55 Q HA -0.108 4.232 4.340 -0.001 0.000 0.206 55 Q C 1.532 177.496 176.000 -0.061 0.000 0.963 55 Q CA 1.375 57.112 55.803 -0.110 0.000 0.894 55 Q CB -0.006 28.685 28.738 -0.078 0.000 0.965 55 Q HN 0.418 nan 8.270 nan 0.000 0.475 56 L N 0.897 122.070 121.223 -0.082 0.000 2.567 56 L HA 0.198 4.537 4.340 -0.001 0.000 0.225 56 L C 1.033 177.907 176.870 0.008 0.000 1.119 56 L CA -0.085 54.734 54.840 -0.035 0.000 0.871 56 L CB 0.324 42.354 42.059 -0.048 0.000 1.036 56 L HN 0.008 nan 8.230 nan 0.000 0.459 57 S N -0.563 115.152 115.700 0.024 0.000 2.429 57 S HA 0.178 4.648 4.470 -0.001 0.000 0.302 57 S C 1.185 175.863 174.600 0.129 0.000 1.115 57 S CA -0.413 57.850 58.200 0.105 0.000 1.095 57 S CB 1.291 64.608 63.200 0.195 0.000 0.987 57 S HN 0.295 nan 8.310 nan 0.000 0.474 58 S N 2.911 118.675 115.700 0.107 0.000 2.470 58 S HA -0.064 4.406 4.470 -0.001 0.000 0.225 58 S C 1.397 176.062 174.600 0.107 0.000 1.006 58 S CA 0.907 59.163 58.200 0.094 0.000 0.934 58 S CB -0.643 62.595 63.200 0.063 0.000 0.778 58 S HN 0.826 nan 8.310 nan 0.000 0.517 59 T N -1.794 112.839 114.554 0.131 0.000 3.107 59 T HA 0.213 4.562 4.350 -0.001 0.000 0.249 59 T C 0.211 175.008 174.700 0.163 0.000 1.096 59 T CA -0.528 61.644 62.100 0.120 0.000 1.012 59 T CB -0.728 68.202 68.868 0.104 0.000 0.977 59 T HN 0.444 nan 8.240 nan 0.000 0.527 60 Y N 3.157 123.516 120.300 0.098 0.000 2.526 60 Y HA 0.404 4.954 4.550 -0.001 0.000 0.330 60 Y C 0.099 176.049 175.900 0.083 0.000 1.156 60 Y CA -1.155 57.017 58.100 0.119 0.000 1.419 60 Y CB 0.393 38.924 38.460 0.118 0.000 1.250 60 Y HN 0.022 nan 8.280 nan 0.000 0.540 61 R N 4.871 124.976 120.500 -0.657 0.000 2.439 61 R HA 0.178 4.517 4.340 -0.001 0.000 0.310 61 R C -1.418 174.365 176.300 -0.862 0.000 0.955 61 R CA -1.019 54.720 56.100 -0.602 0.000 0.853 61 R CB 1.140 31.301 30.300 -0.232 0.000 1.171 61 R HN 0.647 nan 8.270 nan 0.000 0.449 62 D N 3.239 123.226 120.400 -0.689 0.000 2.312 62 D HA 0.065 4.704 4.640 -0.001 0.000 0.252 62 D C 0.693 176.922 176.300 -0.118 0.000 1.150 62 D CA -0.030 53.776 54.000 -0.323 0.000 0.870 62 D CB 1.238 42.001 40.800 -0.062 0.000 1.153 62 D HN 0.480 nan 8.370 nan 0.000 0.457 63 L N 3.663 124.869 121.223 -0.028 0.000 2.558 63 L HA 0.125 4.465 4.340 -0.001 0.000 0.225 63 L C 0.988 177.878 176.870 0.033 0.000 1.128 63 L CA -0.132 54.714 54.840 0.010 0.000 0.868 63 L CB -0.000 42.083 42.059 0.041 0.000 1.006 63 L HN 0.354 nan 8.230 nan 0.000 0.454 64 R N 1.306 121.835 120.500 0.050 0.000 3.333 64 R HA -0.187 4.152 4.340 -0.001 0.000 0.256 64 R C -0.176 176.157 176.300 0.055 0.000 1.010 64 R CA 0.764 56.897 56.100 0.054 0.000 0.680 64 R CB -1.726 28.596 30.300 0.036 0.000 1.102 64 R HN 0.347 nan 8.270 nan 0.000 0.440 65 K N -0.583 119.859 120.400 0.071 0.000 2.535 65 K HA 0.415 4.734 4.320 -0.001 0.000 0.251 65 K C -0.109 176.543 176.600 0.088 0.000 0.942 65 K CA -0.055 56.273 56.287 0.068 0.000 0.798 65 K CB 1.740 34.277 32.500 0.061 0.000 1.267 65 K HN 0.199 nan 8.250 nan 0.000 0.434 66 G N 1.609 110.456 108.800 0.079 0.000 2.415 66 G HA2 0.459 4.419 3.960 -0.001 0.000 0.269 66 G HA3 0.459 4.419 3.960 -0.001 0.000 0.269 66 G C -1.202 173.761 174.900 0.104 0.000 1.209 66 G CA -0.433 44.724 45.100 0.096 0.000 0.835 66 G HN 0.359 nan 8.290 nan 0.000 0.534 67 V N 2.756 122.757 119.914 0.144 0.000 2.709 67 V HA 0.730 4.849 4.120 -0.001 0.000 0.308 67 V C -1.761 174.396 176.094 0.105 0.000 1.062 67 V CA -1.049 61.327 62.300 0.126 0.000 0.901 67 V CB 1.828 33.753 31.823 0.170 0.000 1.003 67 V HN 0.760 nan 8.190 nan 0.000 0.425 68 Y N 5.511 125.702 120.300 -0.182 0.000 2.361 68 Y HA 0.778 5.327 4.550 -0.002 0.000 0.337 68 Y C -1.244 174.303 175.900 -0.589 0.000 0.965 68 Y CA -0.821 57.073 58.100 -0.345 0.000 1.091 68 Y CB 2.115 40.447 38.460 -0.213 0.000 1.182 68 Y HN 0.423 nan 8.280 nan 0.000 0.450 69 V N 9.041 127.979 119.914 -1.627 0.000 2.419 69 V HA 0.441 4.560 4.120 -0.001 0.000 0.287 69 V C -2.530 172.495 176.094 -1.781 0.000 1.017 69 V CA -1.645 59.627 62.300 -1.712 0.000 0.844 69 V CB 1.588 32.313 31.823 -1.830 0.000 1.011 69 V HN 0.688 nan 8.190 nan 0.000 0.429 70 P HA 0.520 nan 4.420 nan 0.000 0.294 70 P C -1.495 175.382 177.300 -0.706 0.000 1.294 70 P CA -0.343 62.230 63.100 -0.878 0.000 0.827 70 P CB 1.128 32.520 31.700 -0.514 0.000 0.992 71 Y N -0.381 119.802 120.300 -0.194 0.000 2.654 71 Y HA 0.326 4.875 4.550 -0.001 0.000 0.327 71 Y C 2.310 178.199 175.900 -0.019 0.000 1.122 71 Y CA -0.532 57.528 58.100 -0.067 0.000 1.227 71 Y CB -0.125 38.344 38.460 0.016 0.000 1.370 71 Y HN 0.193 nan 8.280 nan 0.000 0.528 72 T N -0.646 114.027 114.554 0.198 0.000 2.746 72 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 72 T C 0.451 175.223 174.700 0.119 0.000 1.039 72 T CA 1.331 63.496 62.100 0.108 0.000 1.142 72 T CB -0.120 68.788 68.868 0.067 0.000 0.866 72 T HN 0.440 nan 8.240 nan 0.000 0.444 73 Q N 0.394 120.291 119.800 0.162 0.000 2.401 73 Q HA 0.475 4.815 4.340 -0.001 0.000 0.260 73 Q C -0.444 175.716 176.000 0.266 0.000 1.034 73 Q CA -0.333 55.567 55.803 0.162 0.000 0.737 73 Q CB 0.732 29.537 28.738 0.112 0.000 1.227 73 Q HN 0.498 nan 8.270 nan 0.000 0.488 74 G N 1.665 110.627 108.800 0.270 0.000 2.663 74 G HA2 0.231 4.190 3.960 -0.001 0.000 0.686 74 G HA3 0.231 4.190 3.960 -0.001 0.000 0.686 74 G C -1.365 173.722 174.900 0.312 0.000 1.246 74 G CA -0.491 44.830 45.100 0.368 0.000 0.795 74 G HN 0.955 nan 8.290 nan 0.000 0.627 75 A N 1.199 124.125 122.820 0.177 0.000 2.594 75 A HA 0.966 5.285 4.320 -0.001 0.000 0.295 75 A C -0.586 176.932 177.584 -0.110 0.000 1.071 75 A CA 0.158 52.110 52.037 -0.141 0.000 0.685 75 A CB 1.390 20.323 19.000 -0.112 0.000 1.285 75 A HN 2.267 nan 8.150 nan 0.000 0.405 76 W N -0.297 120.796 121.300 -0.346 0.000 3.062 76 W HA 0.833 5.493 4.660 -0.000 0.000 0.336 76 W C -0.749 175.696 176.519 -0.124 0.000 1.224 76 W CA -0.690 56.493 57.345 -0.270 0.000 1.159 76 W CB 1.492 30.642 29.460 -0.516 0.000 1.454 76 W HN 1.383 nan 8.180 nan 0.000 0.569 77 A N 0.933 124.015 122.820 0.436 0.000 2.435 77 A HA 0.976 5.295 4.320 -0.001 0.000 0.304 77 A C -0.485 177.362 177.584 0.438 0.000 1.064 77 A CA -0.032 52.239 52.037 0.389 0.000 0.727 77 A CB 1.689 20.836 19.000 0.245 0.000 1.284 77 A HN 1.465 nan 8.150 nan 0.000 0.415 78 G N -0.048 108.991 108.800 0.400 0.000 2.570 78 G HA2 0.594 4.553 3.960 -0.001 0.000 0.310 78 G HA3 0.594 4.553 3.960 -0.001 0.000 0.310 78 G C -1.706 173.319 174.900 0.208 0.000 1.266 78 G CA -0.599 44.656 45.100 0.259 0.000 0.825 78 G HN 0.694 nan 8.290 nan 0.000 0.483 79 E N -0.232 120.063 120.200 0.159 0.000 2.210 79 E HA 0.520 4.869 4.350 -0.001 0.000 0.266 79 E C -0.581 176.124 176.600 0.175 0.000 0.883 79 E CA -0.556 55.934 56.400 0.151 0.000 0.761 79 E CB 2.723 32.499 29.700 0.127 0.000 1.156 79 E HN 0.301 nan 8.360 nan 0.000 0.412 80 L N 1.943 123.268 121.223 0.170 0.000 2.395 80 L HA 0.671 5.011 4.340 -0.001 0.000 0.269 80 L C 0.661 177.646 176.870 0.192 0.000 1.133 80 L CA 0.032 54.976 54.840 0.173 0.000 0.812 80 L CB 0.895 43.038 42.059 0.140 0.000 1.125 80 L HN 0.716 nan 8.230 nan 0.000 0.452 81 G N 0.103 109.027 108.800 0.208 0.000 2.495 81 G HA2 0.532 4.492 3.960 -0.001 0.000 0.294 81 G HA3 0.532 4.492 3.960 -0.001 0.000 0.294 81 G C -1.294 173.710 174.900 0.174 0.000 1.397 81 G CA -0.238 44.971 45.100 0.181 0.000 0.790 81 G HN 0.568 nan 8.290 nan 0.000 0.486 82 T N -1.698 112.910 114.554 0.089 0.000 2.908 82 T HA 0.796 5.145 4.350 -0.001 0.000 0.290 82 T C -1.292 173.511 174.700 0.170 0.000 1.034 82 T CA -0.650 61.525 62.100 0.125 0.000 1.010 82 T CB 2.884 71.787 68.868 0.059 0.000 1.068 82 T HN 0.641 nan 8.240 nan 0.000 0.481 83 D N 0.123 120.640 120.400 0.194 0.000 2.692 83 D HA 0.307 4.946 4.640 -0.001 0.000 0.290 83 D C -1.013 175.374 176.300 0.145 0.000 1.281 83 D CA -0.688 53.433 54.000 0.203 0.000 0.804 83 D CB 1.786 42.775 40.800 0.314 0.000 1.331 83 D HN 0.660 nan 8.370 nan 0.000 0.432 84 L N 1.240 122.537 121.223 0.123 0.000 2.360 84 L HA 0.420 4.759 4.340 -0.001 0.000 0.276 84 L C -0.165 176.758 176.870 0.088 0.000 1.121 84 L CA -0.501 54.393 54.840 0.089 0.000 0.845 84 L CB 0.980 43.081 42.059 0.071 0.000 1.143 84 L HN 0.070 nan 8.230 nan 0.000 0.452 85 V N 2.333 122.302 119.914 0.091 0.000 2.680 85 V HA 0.573 4.692 4.120 -0.001 0.000 0.309 85 V C -0.103 176.037 176.094 0.077 0.000 1.052 85 V CA -0.450 61.899 62.300 0.082 0.000 0.908 85 V CB 1.982 33.857 31.823 0.088 0.000 1.001 85 V HN 0.814 nan 8.190 nan 0.000 0.431 86 S N 3.418 119.139 115.700 0.035 0.000 2.595 86 S HA 0.743 5.212 4.470 -0.001 0.000 0.281 86 S C -0.789 173.813 174.600 0.003 0.000 1.117 86 S CA -0.542 57.677 58.200 0.031 0.000 0.873 86 S CB 1.944 65.153 63.200 0.016 0.000 1.108 86 S HN 0.563 nan 8.310 nan 0.000 0.477 87 I N 2.757 123.336 120.570 0.016 0.000 2.464 87 I HA 0.292 4.461 4.170 -0.001 0.000 0.277 87 I C -2.026 174.084 176.117 -0.011 0.000 1.040 87 I CA -2.141 59.163 61.300 0.006 0.000 1.153 87 I CB 1.682 39.700 38.000 0.029 0.000 1.274 87 I HN 0.388 nan 8.210 nan 0.000 0.469 88 P HA -0.191 nan 4.420 nan 0.000 0.216 88 P C 0.714 177.818 177.300 -0.328 0.000 1.154 88 P CA 1.604 64.575 63.100 -0.216 0.000 0.865 88 P CB 0.046 31.570 31.700 -0.293 0.000 0.789 89 H N -1.776 117.323 119.070 0.048 0.000 2.503 89 H HA 0.459 5.014 4.556 -0.001 0.000 0.296 89 H C 1.100 176.468 175.328 0.067 0.000 1.097 89 H CA 0.133 56.214 56.048 0.055 0.000 1.055 89 H CB 0.082 29.875 29.762 0.052 0.000 1.580 89 H HN 0.121 nan 8.280 nan 0.000 0.546 90 G N 1.184 110.056 108.800 0.121 0.000 3.252 90 G HA2 0.288 4.248 3.960 -0.001 0.000 0.181 90 G HA3 0.288 4.248 3.960 -0.001 0.000 0.181 90 G C -2.416 172.551 174.900 0.112 0.000 1.187 90 G CA -1.122 44.052 45.100 0.122 0.000 0.886 90 G HN -0.057 nan 8.290 nan 0.000 0.615 91 P HA 0.126 nan 4.420 nan 0.000 0.271 91 P C -0.777 176.555 177.300 0.053 0.000 1.216 91 P CA -0.220 62.934 63.100 0.090 0.000 0.776 91 P CB 0.852 32.594 31.700 0.070 0.000 0.881 92 N N 2.509 121.237 118.700 0.046 0.000 3.103 92 N HA 0.198 4.937 4.740 -0.001 0.000 0.305 92 N C -0.426 175.094 175.510 0.018 0.000 1.232 92 N CA -0.132 52.933 53.050 0.025 0.000 1.190 92 N CB -0.835 37.665 38.487 0.022 0.000 1.461 92 N HN 0.206 nan 8.380 nan 0.000 0.538 93 V N -1.736 118.185 119.914 0.011 0.000 3.181 93 V HA 0.746 4.866 4.120 -0.001 0.000 0.308 93 V C -0.239 175.854 176.094 -0.002 0.000 1.214 93 V CA -0.837 61.462 62.300 -0.002 0.000 1.053 93 V CB 1.933 33.742 31.823 -0.023 0.000 1.069 93 V HN 0.105 nan 8.190 nan 0.000 0.441 94 T N 1.838 116.385 114.554 -0.011 0.000 2.928 94 T HA 0.742 5.091 4.350 -0.001 0.000 0.296 94 T C -0.567 174.119 174.700 -0.025 0.000 1.000 94 T CA -0.348 61.750 62.100 -0.002 0.000 0.989 94 T CB 1.395 70.268 68.868 0.008 0.000 1.005 94 T HN 1.576 nan 8.240 nan 0.000 0.442 95 V N 1.131 121.031 119.914 -0.024 0.000 2.914 95 V HA 0.745 4.864 4.120 -0.001 0.000 0.314 95 V C -0.323 175.763 176.094 -0.013 0.000 1.084 95 V CA -1.562 60.699 62.300 -0.064 0.000 0.963 95 V CB 1.947 33.657 31.823 -0.189 0.000 1.025 95 V HN 0.847 nan 8.190 nan 0.000 0.432 96 R N 2.291 122.779 120.500 -0.021 0.000 2.216 96 R HA 0.760 5.099 4.340 -0.001 0.000 0.332 96 R C -0.228 176.082 176.300 0.016 0.000 1.056 96 R CA 0.433 56.544 56.100 0.018 0.000 0.901 96 R CB 0.680 30.988 30.300 0.013 0.000 1.039 96 R HN 1.247 nan 8.270 nan 0.000 0.456 97 A N 4.146 127.018 122.820 0.086 0.000 2.423 97 A HA 0.420 4.739 4.320 -0.001 0.000 0.304 97 A C -1.037 176.665 177.584 0.197 0.000 1.104 97 A CA -1.081 51.032 52.037 0.127 0.000 0.757 97 A CB 1.265 20.398 19.000 0.222 0.000 1.313 97 A HN 0.779 nan 8.150 nan 0.000 0.423 98 N N 0.855 119.676 118.700 0.202 0.000 2.468 98 N HA 0.293 5.032 4.740 -0.001 0.000 0.265 98 N C -0.823 174.888 175.510 0.334 0.000 1.199 98 N CA 0.710 53.894 53.050 0.223 0.000 0.928 98 N CB 0.307 38.905 38.487 0.185 0.000 1.059 98 N HN 0.511 nan 8.380 nan 0.000 0.467 99 I N 0.947 121.679 120.570 0.269 0.000 2.466 99 I HA 0.373 4.542 4.170 -0.001 0.000 0.289 99 I C 0.015 176.198 176.117 0.109 0.000 1.026 99 I CA -1.132 60.269 61.300 0.169 0.000 1.078 99 I CB 1.842 39.898 38.000 0.094 0.000 1.249 99 I HN 0.315 nan 8.210 nan 0.000 0.429 100 A N 4.890 127.706 122.820 -0.006 0.000 2.309 100 A HA 0.744 5.063 4.320 -0.001 0.000 0.290 100 A C 0.297 177.803 177.584 -0.129 0.000 1.206 100 A CA -0.446 51.590 52.037 -0.002 0.000 0.850 100 A CB 0.528 19.562 19.000 0.057 0.000 1.118 100 A HN 0.841 nan 8.150 nan 0.000 0.523 101 A N 3.958 126.790 122.820 0.020 0.000 2.415 101 A HA 0.520 4.840 4.320 -0.001 0.000 0.309 101 A C 0.074 177.635 177.584 -0.039 0.000 1.356 101 A CA -0.328 51.726 52.037 0.028 0.000 0.998 101 A CB -0.562 18.488 19.000 0.083 0.000 1.145 101 A HN 0.760 nan 8.150 nan 0.000 0.545 102 I N 3.565 124.051 120.570 -0.140 0.000 2.494 102 I HA 0.039 4.208 4.170 -0.001 0.000 0.289 102 I C 1.462 177.597 176.117 0.031 0.000 1.106 102 I CA 0.334 61.570 61.300 -0.106 0.000 1.369 102 I CB 0.714 38.583 38.000 -0.218 0.000 1.410 102 I HN 0.797 nan 8.210 nan 0.000 0.523 103 T N 0.603 115.199 114.554 0.071 0.000 3.001 103 T HA 0.240 4.589 4.350 -0.001 0.000 0.251 103 T C 0.369 175.123 174.700 0.090 0.000 1.040 103 T CA -0.135 61.995 62.100 0.050 0.000 0.985 103 T CB 0.301 69.191 68.868 0.035 0.000 1.011 103 T HN 0.443 nan 8.240 nan 0.000 0.509 104 E N 1.120 121.410 120.200 0.151 0.000 2.335 104 E HA 0.591 4.940 4.350 -0.001 0.000 0.280 104 E C -1.362 175.371 176.600 0.223 0.000 0.918 104 E CA -0.403 56.100 56.400 0.172 0.000 0.765 104 E CB 2.172 31.953 29.700 0.135 0.000 1.218 104 E HN 0.326 nan 8.360 nan 0.000 0.425 105 S N 2.149 117.987 115.700 0.230 0.000 2.607 105 S HA 0.795 5.264 4.470 -0.001 0.000 0.273 105 S C -1.517 173.218 174.600 0.225 0.000 1.148 105 S CA -1.007 57.324 58.200 0.219 0.000 0.833 105 S CB 1.913 65.218 63.200 0.176 0.000 1.130 105 S HN 0.372 nan 8.310 nan 0.000 0.470 106 D N -0.095 120.436 120.400 0.219 0.000 2.763 106 D HA 0.399 5.039 4.640 -0.001 0.000 0.235 106 D C -0.827 175.619 176.300 0.243 0.000 1.334 106 D CA -0.439 53.688 54.000 0.212 0.000 0.950 106 D CB 0.876 41.771 40.800 0.159 0.000 1.433 106 D HN 0.722 nan 8.370 nan 0.000 0.580 107 K N 2.030 122.584 120.400 0.256 0.000 3.020 107 K HA -0.265 4.054 4.320 -0.001 0.000 0.266 107 K C 0.107 176.883 176.600 0.294 0.000 1.067 107 K CA 0.728 57.167 56.287 0.254 0.000 0.780 107 K CB -1.194 31.424 32.500 0.197 0.000 1.220 107 K HN 0.464 nan 8.250 nan 0.000 0.483 108 F N 0.279 120.293 119.950 0.108 0.000 2.287 108 F HA 0.240 4.767 4.527 -0.001 0.000 0.276 108 F C 0.698 176.505 175.800 0.011 0.000 1.047 108 F CA 0.083 58.106 58.000 0.038 0.000 1.194 108 F CB 0.208 39.146 39.000 -0.102 0.000 1.118 108 F HN -0.066 nan 8.300 nan 0.000 0.556 109 F N 2.294 122.224 119.950 -0.033 0.000 2.529 109 F HA 0.234 4.760 4.527 -0.001 0.000 0.365 109 F C 0.038 175.745 175.800 -0.156 0.000 1.102 109 F CA -0.040 57.737 58.000 -0.371 0.000 1.271 109 F CB 0.119 38.956 39.000 -0.272 0.000 1.120 109 F HN -0.208 nan 8.300 nan 0.000 0.579 110 I N 2.864 123.238 120.570 -0.326 0.000 2.412 110 I HA 0.138 4.307 4.170 -0.001 0.000 0.296 110 I C 0.150 175.911 176.117 -0.593 0.000 0.987 110 I CA -0.647 60.440 61.300 -0.356 0.000 1.180 110 I CB 1.370 39.223 38.000 -0.245 0.000 1.340 110 I HN 0.582 nan 8.210 nan 0.000 0.455 111 N N 4.437 122.527 118.700 -1.018 0.000 2.434 111 N HA 0.062 4.801 4.740 -0.001 0.000 0.268 111 N C 0.954 176.211 175.510 -0.423 0.000 1.256 111 N CA 0.917 53.377 53.050 -0.984 0.000 0.914 111 N CB 0.420 38.219 38.487 -1.146 0.000 1.088 111 N HN 1.008 nan 8.380 nan 0.000 0.478 112 G N 1.880 110.528 108.800 -0.252 0.000 2.159 112 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.256 112 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.256 112 G C 0.921 175.734 174.900 -0.145 0.000 0.977 112 G CA 0.589 45.606 45.100 -0.138 0.000 0.652 112 G HN 0.725 nan 8.290 nan 0.000 0.531 113 S N -0.119 115.434 115.700 -0.244 0.000 2.406 113 S HA 0.001 4.470 4.470 -0.001 0.000 0.228 113 S C 1.429 175.928 174.600 -0.168 0.000 1.020 113 S CA 1.382 59.449 58.200 -0.222 0.000 0.965 113 S CB -0.186 62.690 63.200 -0.539 0.000 0.798 113 S HN 1.623 nan 8.310 nan 0.000 0.488 114 N N 0.180 118.705 118.700 -0.292 0.000 2.948 114 N HA -0.120 4.619 4.740 -0.001 0.000 0.239 114 N C -0.361 174.835 175.510 -0.523 0.000 0.954 114 N CA 1.449 54.299 53.050 -0.335 0.000 0.941 114 N CB -1.853 36.506 38.487 -0.213 0.000 1.101 114 N HN 0.886 nan 8.380 nan 0.000 0.579 115 W N -0.164 120.880 121.300 -0.427 0.000 2.570 115 W HA 0.699 5.359 4.660 -0.001 0.000 0.337 115 W C 0.058 176.510 176.519 -0.110 0.000 1.067 115 W CA -0.573 56.557 57.345 -0.357 0.000 1.229 115 W CB 0.570 29.877 29.460 -0.254 0.000 1.355 115 W HN -0.030 nan 8.180 nan 0.000 0.555 116 E N 1.505 121.871 120.200 0.277 0.000 2.630 116 E HA 0.348 4.697 4.350 -0.001 0.000 0.218 116 E C 0.530 177.391 176.600 0.435 0.000 0.977 116 E CA -0.019 56.493 56.400 0.187 0.000 1.038 116 E CB 1.408 31.120 29.700 0.021 0.000 1.051 116 E HN 0.644 nan 8.360 nan 0.000 0.487 117 G N 0.129 109.258 108.800 0.548 0.000 2.600 117 G HA2 0.611 4.570 3.960 -0.001 0.000 0.293 117 G HA3 0.611 4.570 3.960 -0.001 0.000 0.293 117 G C -1.787 173.214 174.900 0.168 0.000 1.408 117 G CA -0.714 44.579 45.100 0.322 0.000 0.782 117 G HN 0.063 nan 8.290 nan 0.000 0.482 118 I N -0.152 120.447 120.570 0.048 0.000 2.533 118 I HA 0.607 4.776 4.170 -0.001 0.000 0.290 118 I C -1.506 174.671 176.117 0.101 0.000 1.056 118 I CA -1.143 60.159 61.300 0.004 0.000 1.057 118 I CB 1.996 40.092 38.000 0.160 0.000 1.240 118 I HN 0.419 nan 8.210 nan 0.000 0.423 119 L N 8.084 129.345 121.223 0.062 0.000 2.297 119 L HA 0.596 4.935 4.340 -0.001 0.000 0.277 119 L C 0.176 177.062 176.870 0.028 0.000 1.040 119 L CA -0.052 54.850 54.840 0.102 0.000 0.867 119 L CB 0.913 42.927 42.059 -0.075 0.000 1.244 119 L HN 0.642 nan 8.230 nan 0.000 0.433 120 G N 5.297 114.168 108.800 0.119 0.000 2.439 120 G HA2 0.304 4.263 3.960 -0.001 0.000 0.298 120 G HA3 0.304 4.263 3.960 -0.001 0.000 0.298 120 G C 0.575 175.493 174.900 0.030 0.000 1.044 120 G CA -0.328 44.823 45.100 0.084 0.000 1.168 120 G HN 0.742 nan 8.290 nan 0.000 0.433 121 L N 1.876 123.064 121.223 -0.058 0.000 2.592 121 L HA 0.222 4.562 4.340 -0.001 0.000 0.227 121 L C 2.000 178.834 176.870 -0.059 0.000 1.127 121 L CA -0.099 54.649 54.840 -0.153 0.000 0.884 121 L CB -0.075 41.707 42.059 -0.462 0.000 1.065 121 L HN 0.567 nan 8.230 nan 0.000 0.457 122 A N -0.883 121.904 122.820 -0.055 0.000 2.251 122 A HA 0.344 4.663 4.320 -0.001 0.000 0.278 122 A C -0.572 176.825 177.584 -0.312 0.000 1.206 122 A CA -0.180 51.686 52.037 -0.286 0.000 0.822 122 A CB 0.029 18.917 19.000 -0.187 0.000 1.187 122 A HN 0.087 nan 8.150 nan 0.000 0.504 123 Y N -1.526 118.671 120.300 -0.173 0.000 2.295 123 Y HA 0.399 4.949 4.550 -0.001 0.000 0.331 123 Y C 1.696 177.582 175.900 -0.024 0.000 1.311 123 Y CA 0.326 58.388 58.100 -0.063 0.000 1.430 123 Y CB 0.665 39.094 38.460 -0.053 0.000 1.339 123 Y HN 0.656 nan 8.280 nan 0.000 0.552 124 A N 0.199 123.136 122.820 0.194 0.000 1.972 124 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 124 A C 1.997 179.633 177.584 0.087 0.000 1.169 124 A CA 1.762 53.867 52.037 0.114 0.000 0.635 124 A CB -0.738 18.325 19.000 0.105 0.000 0.810 124 A HN 0.949 nan 8.150 nan 0.000 0.446 125 E N 0.085 120.349 120.200 0.106 0.000 2.130 125 E HA -0.200 4.149 4.350 -0.001 0.000 0.196 125 E C 1.435 178.079 176.600 0.074 0.000 0.998 125 E CA 1.603 58.057 56.400 0.090 0.000 0.806 125 E CB -0.242 29.527 29.700 0.116 0.000 0.738 125 E HN 0.837 nan 8.360 nan 0.000 0.459 126 I N -2.088 118.500 120.570 0.029 0.000 3.855 126 I HA 0.358 4.528 4.170 -0.001 0.000 0.327 126 I C 0.313 176.393 176.117 -0.062 0.000 1.359 126 I CA -0.542 60.719 61.300 -0.065 0.000 1.142 126 I CB 0.594 38.381 38.000 -0.354 0.000 1.041 126 I HN -0.119 nan 8.210 nan 0.000 0.403 127 A N 1.824 124.639 122.820 -0.009 0.000 2.327 127 A HA 0.675 4.994 4.320 -0.001 0.000 0.283 127 A C 0.126 177.704 177.584 -0.009 0.000 1.127 127 A CA -0.583 51.459 52.037 0.008 0.000 0.810 127 A CB 0.516 19.546 19.000 0.049 0.000 1.066 127 A HN 0.337 nan 8.150 nan 0.000 0.492 128 R N 2.152 122.632 120.500 -0.033 0.000 2.474 128 R HA 0.351 4.691 4.340 -0.001 0.000 0.295 128 R C -2.268 174.029 176.300 -0.005 0.000 0.980 128 R CA -1.929 54.134 56.100 -0.060 0.000 0.934 128 R CB 0.859 31.050 30.300 -0.181 0.000 1.101 128 R HN 0.452 nan 8.270 nan 0.000 0.469 129 P HA -0.055 nan 4.420 nan 0.000 0.221 129 P C -0.285 177.017 177.300 0.004 0.000 1.155 129 P CA 1.133 64.231 63.100 -0.003 0.000 0.812 129 P CB 0.356 32.066 31.700 0.017 0.000 0.801 130 D N -1.985 118.426 120.400 0.017 0.000 2.752 130 D HA 0.036 4.676 4.640 -0.001 0.000 0.313 130 D C -0.203 176.115 176.300 0.031 0.000 1.225 130 D CA -0.542 53.471 54.000 0.021 0.000 0.976 130 D CB -0.271 40.541 40.800 0.021 0.000 1.443 130 D HN -0.175 nan 8.370 nan 0.000 0.515 131 D N -1.039 119.380 120.400 0.033 0.000 2.363 131 D HA -0.090 4.549 4.640 -0.001 0.000 0.226 131 D C 1.291 177.616 176.300 0.043 0.000 1.020 131 D CA 0.760 54.785 54.000 0.042 0.000 0.892 131 D CB -0.367 40.457 40.800 0.040 0.000 0.900 131 D HN 0.263 nan 8.370 nan 0.000 0.531 132 S N -0.408 115.315 115.700 0.038 0.000 2.461 132 S HA -0.032 4.437 4.470 -0.001 0.000 0.228 132 S C 0.912 175.540 174.600 0.046 0.000 1.005 132 S CA -0.487 57.735 58.200 0.037 0.000 0.942 132 S CB -0.506 62.712 63.200 0.030 0.000 0.776 132 S HN 0.209 nan 8.310 nan 0.000 0.514 133 L N 3.217 124.473 121.223 0.055 0.000 2.433 133 L HA 0.333 4.672 4.340 -0.001 0.000 0.284 133 L C 0.202 177.120 176.870 0.079 0.000 1.120 133 L CA 0.017 54.899 54.840 0.071 0.000 0.879 133 L CB 0.080 42.189 42.059 0.083 0.000 1.232 133 L HN 0.281 nan 8.230 nan 0.000 0.454 134 E N 6.823 127.067 120.200 0.074 0.000 2.351 134 E HA 0.160 4.509 4.350 -0.001 0.000 0.266 134 E C -2.147 174.510 176.600 0.095 0.000 1.031 134 E CA -1.654 54.788 56.400 0.070 0.000 0.911 134 E CB 0.640 30.365 29.700 0.042 0.000 0.986 134 E HN 0.433 nan 8.360 nan 0.000 0.446 135 P HA -0.060 nan 4.420 nan 0.000 0.271 135 P C 0.010 177.388 177.300 0.130 0.000 1.233 135 P CA -0.094 63.088 63.100 0.138 0.000 0.789 135 P CB 0.382 32.150 31.700 0.113 0.000 0.951 136 F N 1.188 121.148 119.950 0.017 0.000 2.095 136 F HA -0.197 4.330 4.527 -0.001 0.000 0.298 136 F C 1.959 177.718 175.800 -0.068 0.000 1.104 136 F CA 1.484 59.432 58.000 -0.088 0.000 1.232 136 F CB -0.626 38.219 39.000 -0.258 0.000 0.987 136 F HN 0.186 nan 8.300 nan 0.000 0.475 137 F N 1.151 121.012 119.950 -0.148 0.000 2.259 137 F HA -0.104 4.422 4.527 -0.001 0.000 0.298 137 F C 1.906 177.590 175.800 -0.194 0.000 1.088 137 F CA 1.805 59.673 58.000 -0.220 0.000 1.358 137 F CB -0.505 38.440 39.000 -0.091 0.000 1.040 137 F HN -0.022 nan 8.300 nan 0.000 0.505 138 D N -1.011 119.409 120.400 0.034 0.000 2.144 138 D HA -0.150 4.489 4.640 -0.001 0.000 0.200 138 D C 2.375 178.598 176.300 -0.128 0.000 0.978 138 D CA 1.483 55.484 54.000 0.000 0.000 0.833 138 D CB -0.207 40.626 40.800 0.055 0.000 0.961 138 D HN 0.114 nan 8.370 nan 0.000 0.470 139 S N 0.230 115.805 115.700 -0.208 0.000 2.356 139 S HA -0.119 4.350 4.470 -0.001 0.000 0.223 139 S C 1.796 176.168 174.600 -0.380 0.000 1.032 139 S CA 0.403 58.447 58.200 -0.261 0.000 1.005 139 S CB -0.321 62.720 63.200 -0.264 0.000 0.867 139 S HN 0.184 nan 8.310 nan 0.000 0.449 140 L N 1.951 122.795 121.223 -0.633 0.000 2.012 140 L HA -0.070 4.269 4.340 -0.001 0.000 0.210 140 L C 2.165 178.759 176.870 -0.460 0.000 1.073 140 L CA 1.671 56.109 54.840 -0.669 0.000 0.748 140 L CB -0.664 40.787 42.059 -1.014 0.000 0.891 140 L HN 0.137 nan 8.230 nan 0.000 0.431 141 V N -0.482 119.181 119.914 -0.418 0.000 2.358 141 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 141 V C 2.579 178.572 176.094 -0.169 0.000 1.047 141 V CA 1.870 64.022 62.300 -0.245 0.000 1.035 141 V CB -0.649 31.103 31.823 -0.118 0.000 0.658 141 V HN 0.436 nan 8.190 nan 0.000 0.452 142 K N -0.464 119.842 120.400 -0.156 0.000 2.211 142 K HA -0.137 4.182 4.320 -0.001 0.000 0.203 142 K C 2.128 178.641 176.600 -0.145 0.000 1.050 142 K CA 1.211 57.426 56.287 -0.120 0.000 0.945 142 K CB -0.037 32.410 32.500 -0.090 0.000 0.732 142 K HN 0.538 nan 8.250 nan 0.000 0.451 143 Q N -0.322 119.371 119.800 -0.178 0.000 2.391 143 Q HA -0.002 4.337 4.340 -0.001 0.000 0.211 143 Q C 0.615 176.497 176.000 -0.196 0.000 0.908 143 Q CA 0.603 56.305 55.803 -0.168 0.000 0.920 143 Q CB 1.001 29.645 28.738 -0.157 0.000 1.056 143 Q HN 0.270 nan 8.270 nan 0.000 0.523 144 T N -4.003 110.417 114.554 -0.224 0.000 2.858 144 T HA 0.291 4.641 4.350 -0.001 0.000 0.285 144 T C 0.022 174.561 174.700 -0.268 0.000 1.052 144 T CA -0.726 61.240 62.100 -0.223 0.000 1.009 144 T CB 0.909 69.694 68.868 -0.138 0.000 1.241 144 T HN 0.032 nan 8.240 nan 0.000 0.542 145 H N -1.077 117.968 119.070 -0.042 0.000 2.539 145 H HA 0.415 4.970 4.556 -0.001 0.000 0.269 145 H C 0.324 175.647 175.328 -0.008 0.000 0.980 145 H CA -0.179 55.858 56.048 -0.019 0.000 1.152 145 H CB 0.061 29.821 29.762 -0.004 0.000 1.407 145 H HN 0.251 nan 8.280 nan 0.000 0.564 146 V N 3.627 123.567 119.914 0.043 0.000 2.493 146 V HA 0.012 4.131 4.120 -0.001 0.000 0.292 146 V C -1.787 174.321 176.094 0.023 0.000 1.016 146 V CA -1.395 60.921 62.300 0.026 0.000 1.097 146 V CB 0.388 32.172 31.823 -0.065 0.000 0.947 146 V HN 0.182 nan 8.190 nan 0.000 0.479 147 P HA 0.052 nan 4.420 nan 0.000 0.270 147 P C 0.049 177.454 177.300 0.175 0.000 1.223 147 P CA -0.331 62.841 63.100 0.119 0.000 0.785 147 P CB 0.330 32.112 31.700 0.136 0.000 0.923 148 N N 1.777 120.594 118.700 0.195 0.000 3.193 148 N HA 0.174 4.913 4.740 -0.001 0.000 0.312 148 N C -0.977 174.736 175.510 0.337 0.000 1.261 148 N CA 0.353 53.594 53.050 0.318 0.000 1.208 148 N CB -1.289 37.336 38.487 0.231 0.000 1.471 148 N HN 0.314 nan 8.380 nan 0.000 0.548 149 L N 1.635 123.112 121.223 0.423 0.000 2.591 149 L HA 0.575 4.914 4.340 -0.001 0.000 0.257 149 L C -1.796 175.269 176.870 0.326 0.000 0.935 149 L CA -0.919 54.052 54.840 0.219 0.000 0.873 149 L CB 1.061 43.180 42.059 0.100 0.000 1.397 149 L HN 0.129 nan 8.230 nan 0.000 0.414 150 F N 1.473 121.397 119.950 -0.043 0.000 2.631 150 F HA 0.898 5.424 4.527 -0.002 0.000 0.308 150 F C -1.104 174.634 175.800 -0.104 0.000 1.097 150 F CA -0.568 57.384 58.000 -0.080 0.000 0.952 150 F CB 1.769 40.658 39.000 -0.185 0.000 1.307 150 F HN 0.424 nan 8.300 nan 0.000 0.450 151 S N 2.453 118.154 115.700 0.001 0.000 2.536 151 S HA 0.844 5.313 4.470 -0.001 0.000 0.287 151 S C -1.498 173.095 174.600 -0.012 0.000 1.101 151 S CA -0.781 57.312 58.200 -0.178 0.000 0.950 151 S CB 1.760 64.728 63.200 -0.386 0.000 1.056 151 S HN 0.866 nan 8.310 nan 0.000 0.481 152 L N 2.194 123.377 121.223 -0.068 0.000 2.341 152 L HA 0.573 4.913 4.340 -0.001 0.000 0.278 152 L C -0.213 176.680 176.870 0.039 0.000 1.005 152 L CA -0.382 54.475 54.840 0.028 0.000 0.818 152 L CB 1.973 44.075 42.059 0.072 0.000 1.259 152 L HN 0.757 nan 8.230 nan 0.000 0.418 153 Q N 4.852 124.726 119.800 0.123 0.000 2.454 153 Q HA 0.429 4.769 4.340 -0.001 0.000 0.255 153 Q C -1.563 174.400 176.000 -0.061 0.000 1.034 153 Q CA -0.546 55.347 55.803 0.149 0.000 0.736 153 Q CB 1.202 30.085 28.738 0.242 0.000 1.210 153 Q HN 0.612 nan 8.270 nan 0.000 0.500 154 L N 3.107 124.219 121.223 -0.184 0.000 2.281 154 L HA 0.424 4.763 4.340 -0.001 0.000 0.285 154 L C -0.496 176.232 176.870 -0.237 0.000 1.074 154 L CA -0.686 53.849 54.840 -0.508 0.000 0.817 154 L CB 0.938 42.529 42.059 -0.779 0.000 1.168 154 L HN 0.586 nan 8.230 nan 0.000 0.434 155 c N 3.344 121.875 118.600 -0.116 0.000 2.251 155 c HA 0.581 5.150 4.570 -0.001 0.000 0.323 155 c C 1.106 175.299 174.090 0.172 0.000 1.241 155 c CA -0.882 55.474 56.329 0.046 0.000 1.601 155 c CB 0.223 42.757 42.510 0.039 0.000 2.251 155 c HN 0.941 nan 8.230 nan 0.000 0.488 156 G N 1.994 110.872 108.800 0.131 0.000 2.537 156 G HA2 0.619 4.579 3.960 -0.001 0.000 0.273 156 G HA3 0.619 4.579 3.960 -0.001 0.000 0.273 156 G C -0.202 174.733 174.900 0.060 0.000 1.189 156 G CA 0.060 45.236 45.100 0.127 0.000 0.881 156 G HN 1.074 nan 8.290 nan 0.000 0.535 172 G N -1.633 107.179 108.800 0.020 0.000 2.373 172 G HA2 0.466 4.426 3.960 -0.001 0.000 0.634 172 G HA3 0.466 4.426 3.960 -0.001 0.000 0.634 172 G C -0.666 174.228 174.900 -0.010 0.000 1.267 172 G CA 0.449 45.540 45.100 -0.015 0.000 1.008 172 G HN 1.774 nan 8.290 nan 0.000 0.497 173 S N -0.353 115.350 115.700 0.006 0.000 2.571 173 S HA 0.670 5.139 4.470 -0.001 0.000 0.284 173 S C -0.235 174.401 174.600 0.059 0.000 1.128 173 S CA -0.351 57.871 58.200 0.037 0.000 0.970 173 S CB 1.697 64.930 63.200 0.055 0.000 1.039 173 S HN 0.913 nan 8.310 nan 0.000 0.485 174 M N 5.011 124.642 119.600 0.052 0.000 2.047 174 M HA 0.461 4.940 4.480 -0.001 0.000 0.342 174 M C -1.554 174.795 176.300 0.081 0.000 1.058 174 M CA -0.622 54.718 55.300 0.066 0.000 0.991 174 M CB 0.062 32.678 32.600 0.027 0.000 1.474 174 M HN 0.452 nan 8.290 nan 0.000 0.419 175 I N 7.173 127.791 120.570 0.080 0.000 2.297 175 I HA 0.264 4.433 4.170 -0.001 0.000 0.291 175 I C -0.307 175.813 176.117 0.006 0.000 1.033 175 I CA -0.348 60.944 61.300 -0.013 0.000 1.253 175 I CB 0.229 38.156 38.000 -0.121 0.000 1.396 175 I HN 0.715 nan 8.210 nan 0.000 0.476 176 I N 5.620 126.223 120.570 0.055 0.000 2.297 176 I HA 0.477 4.646 4.170 -0.001 0.000 0.291 176 I C 1.144 177.322 176.117 0.100 0.000 1.033 176 I CA 0.160 61.569 61.300 0.181 0.000 1.253 176 I CB 1.138 39.264 38.000 0.211 0.000 1.396 176 I HN 0.859 nan 8.210 nan 0.000 0.476 177 G N 4.032 112.914 108.800 0.137 0.000 2.307 177 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.210 177 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.210 177 G C 0.248 175.153 174.900 0.008 0.000 1.005 177 G CA -0.279 44.890 45.100 0.115 0.000 0.634 177 G HN 1.021 nan 8.290 nan 0.000 0.496 178 G N -0.919 107.674 108.800 -0.344 0.000 2.815 178 G HA2 0.682 4.641 3.960 -0.001 0.000 0.305 178 G HA3 0.682 4.641 3.960 -0.001 0.000 0.305 178 G C -1.706 172.928 174.900 -0.444 0.000 1.277 178 G CA -0.409 44.447 45.100 -0.407 0.000 0.795 178 G HN 0.767 nan 8.290 nan 0.000 0.528 179 I N 0.882 121.288 120.570 -0.272 0.000 2.478 179 I HA 0.291 4.461 4.170 -0.001 0.000 0.287 179 I C -1.444 174.602 176.117 -0.119 0.000 1.042 179 I CA -0.599 60.638 61.300 -0.106 0.000 1.067 179 I CB 2.378 40.355 38.000 -0.038 0.000 1.233 179 I HN 0.276 nan 8.210 nan 0.000 0.431 180 D N 5.316 125.710 120.400 -0.010 0.000 2.317 180 D HA 0.173 4.812 4.640 -0.001 0.000 0.234 180 D C 0.851 177.068 176.300 -0.138 0.000 1.112 180 D CA -0.129 53.858 54.000 -0.022 0.000 0.840 180 D CB 0.923 41.750 40.800 0.045 0.000 1.078 180 D HN 0.518 nan 8.370 nan 0.000 0.486 181 H N 1.513 120.620 119.070 0.062 0.000 2.547 181 H HA -0.058 4.497 4.556 -0.001 0.000 0.272 181 H C 1.762 176.832 175.328 -0.430 0.000 0.989 181 H CA 0.673 56.629 56.048 -0.153 0.000 1.214 181 H CB 0.314 30.020 29.762 -0.094 0.000 1.389 181 H HN 0.362 nan 8.280 nan 0.000 0.577 182 S N 0.433 116.042 115.700 -0.153 0.000 2.562 182 S HA 0.038 4.507 4.470 -0.001 0.000 0.221 182 S C 1.749 176.221 174.600 -0.213 0.000 0.975 182 S CA 0.031 58.129 58.200 -0.171 0.000 0.918 182 S CB -0.396 62.754 63.200 -0.083 0.000 0.772 182 S HN 0.264 nan 8.310 nan 0.000 0.531 183 L N 0.471 121.505 121.223 -0.315 0.000 2.592 183 L HA 0.346 4.685 4.340 -0.001 0.000 0.227 183 L C 0.335 177.034 176.870 -0.286 0.000 1.127 183 L CA -0.257 54.354 54.840 -0.382 0.000 0.884 183 L CB -0.325 41.325 42.059 -0.683 0.000 1.065 183 L HN 0.587 nan 8.230 nan 0.000 0.457 184 Y N -2.194 117.946 120.300 -0.266 0.000 2.615 184 Y HA 0.698 5.247 4.550 -0.001 0.000 0.341 184 Y C -0.502 175.403 175.900 0.008 0.000 1.089 184 Y CA -1.383 56.675 58.100 -0.069 0.000 1.049 184 Y CB 1.132 39.614 38.460 0.038 0.000 1.296 184 Y HN -0.106 nan 8.280 nan 0.000 0.470 185 T N -0.449 114.231 114.554 0.209 0.000 2.893 185 T HA 0.790 5.139 4.350 -0.001 0.000 0.291 185 T C 0.243 175.099 174.700 0.261 0.000 1.028 185 T CA -0.241 61.929 62.100 0.117 0.000 0.995 185 T CB 1.057 69.966 68.868 0.069 0.000 1.051 185 T HN 2.258 nan 8.240 nan 0.000 0.470 186 G N 1.783 110.700 108.800 0.194 0.000 2.568 186 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.222 186 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.222 186 G C -0.309 174.757 174.900 0.277 0.000 1.321 186 G CA -0.377 44.845 45.100 0.203 0.000 0.893 186 G HN 1.155 nan 8.290 nan 0.000 0.569 187 S N -0.605 115.215 115.700 0.202 0.000 2.617 187 S HA 0.659 5.129 4.470 -0.001 0.000 0.283 187 S C 0.368 174.966 174.600 -0.003 0.000 1.189 187 S CA -0.492 57.767 58.200 0.099 0.000 1.036 187 S CB 1.386 64.591 63.200 0.008 0.000 1.014 187 S HN 0.640 nan 8.310 nan 0.000 0.522 188 L N 2.369 123.475 121.223 -0.196 0.000 2.281 188 L HA 0.356 4.695 4.340 -0.001 0.000 0.285 188 L C -1.102 175.453 176.870 -0.524 0.000 1.074 188 L CA -0.155 54.449 54.840 -0.393 0.000 0.817 188 L CB 0.479 42.258 42.059 -0.466 0.000 1.168 188 L HN 0.643 nan 8.230 nan 0.000 0.434 189 W N 3.162 124.080 121.300 -0.636 0.000 2.529 189 W HA 0.433 5.092 4.660 -0.002 0.000 0.321 189 W C -0.730 175.222 176.519 -0.945 0.000 1.047 189 W CA -0.235 56.591 57.345 -0.865 0.000 1.216 189 W CB 1.147 29.735 29.460 -1.453 0.000 1.357 189 W HN 0.228 nan 8.180 nan 0.000 0.489 190 Y N 1.745 121.887 120.300 -0.263 0.000 2.360 190 Y HA 0.482 5.031 4.550 -0.001 0.000 0.337 190 Y C 0.567 176.626 175.900 0.264 0.000 1.039 190 Y CA -0.770 57.315 58.100 -0.026 0.000 1.109 190 Y CB 2.051 40.471 38.460 -0.068 0.000 1.201 190 Y HN 0.134 nan 8.280 nan 0.000 0.458 191 T N 5.211 120.068 114.554 0.505 0.000 2.829 191 T HA 0.495 4.844 4.350 -0.001 0.000 0.280 191 T C -2.869 172.005 174.700 0.290 0.000 0.999 191 T CA -2.662 59.714 62.100 0.460 0.000 0.983 191 T CB 0.904 70.026 68.868 0.422 0.000 0.968 191 T HN 0.240 nan 8.240 nan 0.000 0.446 192 P HA 0.269 nan 4.420 nan 0.000 0.271 192 P C -0.420 176.985 177.300 0.174 0.000 1.216 192 P CA -0.219 62.984 63.100 0.173 0.000 0.771 192 P CB 0.242 32.026 31.700 0.140 0.000 0.864 193 I N 3.628 124.301 120.570 0.172 0.000 2.436 193 I HA 0.095 4.264 4.170 -0.001 0.000 0.289 193 I C 2.006 178.212 176.117 0.149 0.000 1.083 193 I CA 0.064 61.481 61.300 0.196 0.000 1.372 193 I CB 0.483 38.619 38.000 0.225 0.000 1.408 193 I HN 0.441 nan 8.210 nan 0.000 0.516 194 R N 5.375 125.979 120.500 0.173 0.000 2.066 194 R HA 0.080 4.420 4.340 -0.001 0.000 0.232 194 R C 0.824 177.182 176.300 0.096 0.000 1.131 194 R CA 1.180 57.362 56.100 0.138 0.000 0.955 194 R CB 0.343 30.745 30.300 0.171 0.000 0.851 194 R HN 0.571 nan 8.270 nan 0.000 0.432 195 R N 0.141 120.732 120.500 0.152 0.000 2.668 195 R HA 0.133 4.472 4.340 -0.001 0.000 0.272 195 R C -1.447 174.918 176.300 0.108 0.000 1.019 195 R CA -0.454 55.671 56.100 0.042 0.000 0.894 195 R CB 1.866 32.074 30.300 -0.154 0.000 1.228 195 R HN 0.073 nan 8.270 nan 0.000 0.460 196 E N 3.950 124.049 120.200 -0.169 0.000 1.892 196 E HA 0.071 4.420 4.350 -0.001 0.000 0.271 196 E C -0.084 176.416 176.600 -0.166 0.000 1.146 196 E CA -0.006 56.017 56.400 -0.628 0.000 1.096 196 E CB 0.283 29.366 29.700 -1.027 0.000 1.155 196 E HN 0.436 nan 8.360 nan 0.000 0.458 197 W N 1.420 122.632 121.300 -0.146 0.000 4.714 197 W HA 0.179 4.840 4.660 0.000 0.000 0.177 197 W C -0.255 176.234 176.519 -0.051 0.000 2.961 197 W CA -0.209 57.112 57.345 -0.041 0.000 1.926 197 W CB -0.530 28.903 29.460 -0.044 0.000 1.627 197 W HN 0.007 nan 8.180 nan 0.000 0.726 198 Y N 0.551 120.555 120.300 -0.493 0.000 2.282 198 Y HA 0.278 4.827 4.550 -0.002 0.000 0.335 198 Y C 0.031 175.853 175.900 -0.130 0.000 1.335 198 Y CA -0.307 57.551 58.100 -0.403 0.000 1.529 198 Y CB 0.041 38.102 38.460 -0.665 0.000 1.429 198 Y HN -0.162 nan 8.280 nan 0.000 0.563 199 Y N 0.701 121.193 120.300 0.320 0.000 2.667 199 Y HA 0.095 4.644 4.550 -0.000 0.000 0.340 199 Y C 0.362 176.413 175.900 0.251 0.000 1.303 199 Y CA -0.349 57.959 58.100 0.347 0.000 1.769 199 Y CB -0.410 38.288 38.460 0.396 0.000 1.804 199 Y HN 0.411 nan 8.280 nan 0.000 0.451 200 E N 2.425 122.833 120.200 0.347 0.000 2.299 200 E HA 0.311 4.661 4.350 -0.001 0.000 0.272 200 E C -0.533 176.228 176.600 0.268 0.000 1.043 200 E CA -0.404 56.177 56.400 0.301 0.000 0.895 200 E CB 0.608 30.593 29.700 0.474 0.000 1.011 200 E HN 0.405 nan 8.360 nan 0.000 0.432 201 V N 1.870 121.907 119.914 0.205 0.000 3.158 201 V HA 0.637 4.757 4.120 -0.001 0.000 0.315 201 V C -0.247 175.922 176.094 0.125 0.000 1.148 201 V CA -1.027 61.372 62.300 0.164 0.000 1.042 201 V CB 1.597 33.508 31.823 0.146 0.000 1.101 201 V HN 0.572 nan 8.190 nan 0.000 0.448 202 I N 1.492 122.117 120.570 0.091 0.000 2.418 202 I HA 0.486 4.655 4.170 -0.001 0.000 0.287 202 I C -0.738 175.389 176.117 0.017 0.000 1.008 202 I CA -0.402 60.943 61.300 0.075 0.000 1.104 202 I CB 1.805 39.858 38.000 0.089 0.000 1.264 202 I HN 0.502 nan 8.210 nan 0.000 0.438 203 I N 6.686 127.273 120.570 0.027 0.000 2.342 203 I HA 0.128 4.298 4.170 -0.001 0.000 0.291 203 I C 1.159 177.310 176.117 0.056 0.000 1.010 203 I CA -0.309 60.976 61.300 -0.026 0.000 1.308 203 I CB 1.535 39.504 38.000 -0.051 0.000 1.400 203 I HN 0.490 nan 8.210 nan 0.000 0.488 204 V N 2.605 122.519 119.914 -0.001 0.000 3.431 204 V HA 0.367 4.486 4.120 -0.001 0.000 0.253 204 V C 0.682 176.798 176.094 0.037 0.000 1.184 204 V CA 0.196 62.523 62.300 0.046 0.000 1.104 204 V CB -0.134 31.689 31.823 -0.001 0.000 0.799 204 V HN 0.858 nan 8.190 nan 0.000 0.462 205 R N -0.373 120.051 120.500 -0.128 0.000 2.604 205 R HA 0.648 4.987 4.340 -0.001 0.000 0.261 205 R C -2.400 173.665 176.300 -0.392 0.000 1.080 205 R CA -0.388 55.542 56.100 -0.282 0.000 0.917 205 R CB 2.646 32.609 30.300 -0.562 0.000 1.252 205 R HN 0.086 nan 8.270 nan 0.000 0.456 206 V N 3.044 122.635 119.914 -0.539 0.000 2.540 206 V HA 0.471 4.591 4.120 -0.001 0.000 0.302 206 V C -0.686 175.308 176.094 -0.166 0.000 1.035 206 V CA -0.705 61.358 62.300 -0.394 0.000 0.873 206 V CB 1.903 33.358 31.823 -0.613 0.000 0.992 206 V HN 0.758 nan 8.190 nan 0.000 0.428 207 E N 4.566 124.729 120.200 -0.062 0.000 2.234 207 E HA 0.537 4.886 4.350 -0.001 0.000 0.266 207 E C -1.385 175.204 176.600 -0.018 0.000 0.877 207 E CA -0.772 55.615 56.400 -0.021 0.000 0.758 207 E CB 2.466 32.194 29.700 0.046 0.000 1.170 207 E HN 0.417 nan 8.360 nan 0.000 0.415 208 I N 3.058 123.621 120.570 -0.011 0.000 2.328 208 I HA 0.165 4.334 4.170 -0.001 0.000 0.287 208 I C 0.289 176.425 176.117 0.031 0.000 1.012 208 I CA -0.649 60.656 61.300 0.008 0.000 1.195 208 I CB 0.238 38.236 38.000 -0.002 0.000 1.350 208 I HN 0.666 nan 8.210 nan 0.000 0.464 209 N N 5.083 123.816 118.700 0.056 0.000 2.725 209 N HA -0.212 4.527 4.740 -0.001 0.000 0.251 209 N C 1.076 176.612 175.510 0.042 0.000 1.031 209 N CA 1.294 54.383 53.050 0.064 0.000 0.720 209 N CB -0.660 37.873 38.487 0.076 0.000 0.930 209 N HN 1.119 nan 8.380 nan 0.000 0.543 210 G N -1.357 107.463 108.800 0.034 0.000 2.184 210 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.264 210 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.264 210 G C -0.147 174.758 174.900 0.008 0.000 0.975 210 G CA 0.538 45.653 45.100 0.025 0.000 0.642 210 G HN 0.713 nan 8.290 nan 0.000 0.536 211 Q N 0.594 120.396 119.800 0.003 0.000 2.325 211 Q HA 0.462 4.801 4.340 -0.001 0.000 0.262 211 Q C -0.769 175.218 176.000 -0.023 0.000 0.968 211 Q CA -0.780 55.017 55.803 -0.010 0.000 0.877 211 Q CB 0.891 29.626 28.738 -0.006 0.000 1.253 211 Q HN 0.235 nan 8.270 nan 0.000 0.448 212 D N 3.115 123.492 120.400 -0.038 0.000 2.424 212 D HA -0.008 4.632 4.640 -0.001 0.000 0.244 212 D C 0.800 177.092 176.300 -0.014 0.000 1.134 212 D CA 0.237 54.208 54.000 -0.048 0.000 0.881 212 D CB 0.910 41.667 40.800 -0.071 0.000 1.191 212 D HN 0.658 nan 8.370 nan 0.000 0.445 213 L N 3.042 124.275 121.223 0.017 0.000 2.465 213 L HA 0.005 4.344 4.340 -0.001 0.000 0.224 213 L C 1.091 177.992 176.870 0.053 0.000 1.145 213 L CA 0.237 55.109 54.840 0.054 0.000 0.834 213 L CB -0.404 41.729 42.059 0.123 0.000 0.944 213 L HN 0.622 nan 8.230 nan 0.000 0.451 214 K N 1.105 121.531 120.400 0.044 0.000 3.257 214 K HA -0.187 4.132 4.320 -0.001 0.000 0.270 214 K C -0.387 176.204 176.600 -0.015 0.000 0.984 214 K CA 0.719 57.011 56.287 0.007 0.000 0.739 214 K CB -0.972 31.519 32.500 -0.014 0.000 1.351 214 K HN 0.327 nan 8.250 nan 0.000 0.463 215 M N 0.027 119.614 119.600 -0.022 0.000 2.662 215 M HA 0.207 4.687 4.480 -0.001 0.000 0.310 215 M C 0.113 176.259 176.300 -0.257 0.000 1.204 215 M CA -0.930 54.270 55.300 -0.167 0.000 0.891 215 M CB 1.444 33.881 32.600 -0.271 0.000 1.732 215 M HN 0.011 nan 8.290 nan 0.000 0.467 216 D N 1.327 121.579 120.400 -0.247 0.000 2.487 216 D HA -0.005 4.634 4.640 -0.001 0.000 0.243 216 D C 1.059 177.138 176.300 -0.369 0.000 1.154 216 D CA -0.016 53.854 54.000 -0.218 0.000 0.876 216 D CB 1.049 41.758 40.800 -0.151 0.000 1.161 216 D HN 0.879 nan 8.370 nan 0.000 0.478 217 c N 3.590 122.052 118.600 -0.231 0.000 2.430 217 c HA 0.023 4.592 4.570 -0.001 0.000 0.288 217 c C 1.948 175.983 174.090 -0.092 0.000 1.448 217 c CA -0.157 56.073 56.329 -0.164 0.000 1.784 217 c CB -0.715 41.849 42.510 0.090 0.000 1.776 217 c HN 0.577 nan 8.230 nan 0.000 0.547 218 K N 0.983 121.332 120.400 -0.084 0.000 2.211 218 K HA -0.061 4.259 4.320 -0.001 0.000 0.203 218 K C 2.121 178.727 176.600 0.010 0.000 1.050 218 K CA 1.277 57.577 56.287 0.023 0.000 0.945 218 K CB -0.114 32.419 32.500 0.055 0.000 0.732 218 K HN 0.587 nan 8.250 nan 0.000 0.451 219 E N 0.273 120.375 120.200 -0.163 0.000 2.150 219 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 219 E C 1.785 178.372 176.600 -0.023 0.000 0.985 219 E CA 1.189 57.498 56.400 -0.151 0.000 0.814 219 E CB -0.210 29.320 29.700 -0.283 0.000 0.752 219 E HN 0.541 nan 8.360 nan 0.000 0.466 220 Y N 0.979 121.307 120.300 0.045 0.000 2.421 220 Y HA -0.037 4.513 4.550 -0.001 0.000 0.292 220 Y C 1.460 177.389 175.900 0.047 0.000 1.136 220 Y CA 0.367 58.487 58.100 0.034 0.000 1.255 220 Y CB 0.138 38.601 38.460 0.007 0.000 0.991 220 Y HN 0.030 nan 8.280 nan 0.000 0.552 221 N N -1.074 117.745 118.700 0.198 0.000 2.291 221 N HA -0.038 4.702 4.740 -0.001 0.000 0.244 221 N C -0.792 174.797 175.510 0.132 0.000 1.216 221 N CA -0.191 52.953 53.050 0.156 0.000 0.879 221 N CB 0.137 38.725 38.487 0.169 0.000 1.167 221 N HN 0.178 nan 8.380 nan 0.000 0.515 222 Y N 2.932 123.203 120.300 -0.048 0.000 2.754 222 Y HA -0.033 4.516 4.550 -0.002 0.000 0.349 222 Y C 0.971 176.680 175.900 -0.317 0.000 1.179 222 Y CA 0.627 58.587 58.100 -0.232 0.000 1.538 222 Y CB -0.247 38.090 38.460 -0.204 0.000 1.200 222 Y HN 0.238 nan 8.280 nan 0.000 0.522 223 D N 1.758 121.636 120.400 -0.871 0.000 3.598 223 D HA -0.221 4.418 4.640 -0.001 0.000 0.217 223 D C -0.959 175.325 176.300 -0.027 0.000 1.006 223 D CA 2.119 55.791 54.000 -0.548 0.000 2.236 223 D CB -1.019 39.444 40.800 -0.561 0.000 1.213 223 D HN 0.750 nan 8.370 nan 0.000 0.510 224 K N -1.349 119.025 120.400 -0.043 0.000 2.660 224 K HA 0.678 4.997 4.320 -0.001 0.000 0.285 224 K C -1.737 174.864 176.600 0.001 0.000 0.997 224 K CA -0.858 55.465 56.287 0.059 0.000 0.861 224 K CB 1.559 34.093 32.500 0.057 0.000 1.469 224 K HN 0.035 nan 8.250 nan 0.000 0.395 225 S N 1.452 117.181 115.700 0.049 0.000 2.552 225 S HA 0.619 5.088 4.470 -0.001 0.000 0.314 225 S C -0.382 174.240 174.600 0.036 0.000 1.099 225 S CA -0.839 57.379 58.200 0.029 0.000 1.070 225 S CB 0.305 63.539 63.200 0.057 0.000 0.998 225 S HN 0.557 nan 8.310 nan 0.000 0.474 226 I N -0.226 120.344 120.570 0.000 0.000 2.892 226 I HA 0.804 4.973 4.170 -0.001 0.000 0.306 226 I C -1.115 175.074 176.117 0.120 0.000 1.078 226 I CA -1.256 60.074 61.300 0.049 0.000 1.032 226 I CB 1.818 39.764 38.000 -0.089 0.000 1.229 226 I HN 0.237 nan 8.210 nan 0.000 0.435 227 V N 2.964 123.016 119.914 0.230 0.000 2.350 227 V HA 0.425 4.544 4.120 -0.001 0.000 0.276 227 V C -0.904 175.362 176.094 0.285 0.000 1.028 227 V CA 0.016 62.467 62.300 0.251 0.000 0.860 227 V CB 0.831 32.796 31.823 0.236 0.000 0.990 227 V HN 0.750 nan 8.190 nan 0.000 0.453 228 D N 2.823 123.340 120.400 0.196 0.000 2.476 228 D HA 0.260 4.899 4.640 -0.001 0.000 0.251 228 D C 0.977 177.343 176.300 0.109 0.000 1.291 228 D CA -0.093 53.996 54.000 0.148 0.000 0.939 228 D CB 2.138 42.997 40.800 0.098 0.000 1.221 228 D HN 0.473 nan 8.370 nan 0.000 0.567 229 S N 1.385 117.133 115.700 0.080 0.000 2.461 229 S HA 0.041 4.510 4.470 -0.001 0.000 0.228 229 S C 1.718 176.340 174.600 0.037 0.000 1.005 229 S CA 0.502 58.733 58.200 0.051 0.000 0.942 229 S CB 0.114 63.312 63.200 -0.004 0.000 0.776 229 S HN 0.395 nan 8.310 nan 0.000 0.514 230 G N 0.236 109.036 108.800 -0.001 0.000 3.327 230 G HA2 0.323 4.282 3.960 -0.001 0.000 0.240 230 G HA3 0.323 4.282 3.960 -0.001 0.000 0.240 230 G C -0.105 174.783 174.900 -0.020 0.000 1.222 230 G CA -0.143 44.926 45.100 -0.051 0.000 0.871 230 G HN 0.542 nan 8.290 nan 0.000 0.525 231 C N -0.469 118.847 119.300 0.025 0.000 2.482 231 C HA 0.596 5.055 4.460 -0.001 0.000 0.317 231 C C 1.796 176.818 174.990 0.054 0.000 1.197 231 C CA -0.217 58.820 59.018 0.032 0.000 1.432 231 C CB 1.079 28.836 27.740 0.028 0.000 2.062 231 C HN 0.296 nan 8.230 nan 0.000 0.471 232 T N 3.240 117.822 114.554 0.048 0.000 2.770 232 T HA -0.007 4.342 4.350 -0.001 0.000 0.263 232 T C 0.730 175.458 174.700 0.047 0.000 1.039 232 T CA 1.366 63.501 62.100 0.058 0.000 1.142 232 T CB -0.214 68.681 68.868 0.045 0.000 0.868 232 T HN 0.717 nan 8.240 nan 0.000 0.435 233 N N 1.265 119.978 118.700 0.021 0.000 2.495 233 N HA 0.376 5.115 4.740 -0.001 0.000 0.280 233 N C -0.846 174.665 175.510 0.002 0.000 1.168 233 N CA -0.744 52.304 53.050 -0.004 0.000 0.978 233 N CB 0.693 39.160 38.487 -0.032 0.000 1.191 233 N HN 0.081 nan 8.380 nan 0.000 0.497 234 L N 1.832 123.048 121.223 -0.012 0.000 2.342 234 L HA 0.245 4.584 4.340 -0.001 0.000 0.285 234 L C -0.164 176.699 176.870 -0.012 0.000 1.095 234 L CA 0.099 54.936 54.840 -0.005 0.000 0.843 234 L CB -0.319 41.734 42.059 -0.009 0.000 1.201 234 L HN 0.334 nan 8.230 nan 0.000 0.445 235 R N 5.887 126.383 120.500 -0.008 0.000 2.312 235 R HA 0.670 5.009 4.340 -0.001 0.000 0.311 235 R C -1.146 175.161 176.300 0.012 0.000 1.004 235 R CA -0.647 55.441 56.100 -0.019 0.000 0.902 235 R CB 1.180 31.453 30.300 -0.045 0.000 1.073 235 R HN 0.602 nan 8.270 nan 0.000 0.457 236 L N 4.029 125.282 121.223 0.049 0.000 2.362 236 L HA 0.500 4.839 4.340 -0.001 0.000 0.271 236 L C -2.313 174.618 176.870 0.101 0.000 1.002 236 L CA -2.759 52.146 54.840 0.109 0.000 0.818 236 L CB 2.272 44.452 42.059 0.203 0.000 1.298 236 L HN 0.290 nan 8.230 nan 0.000 0.420 237 P HA -0.039 nan 4.420 nan 0.000 0.266 237 P C 0.148 177.541 177.300 0.156 0.000 1.193 237 P CA -0.157 63.016 63.100 0.122 0.000 0.770 237 P CB 0.674 32.479 31.700 0.174 0.000 0.836 238 K N 4.394 124.872 120.400 0.129 0.000 2.066 238 K HA -0.277 4.042 4.320 -0.001 0.000 0.221 238 K C 1.490 178.195 176.600 0.175 0.000 1.056 238 K CA 2.265 58.638 56.287 0.142 0.000 0.950 238 K CB -0.618 31.941 32.500 0.098 0.000 0.726 238 K HN 0.279 nan 8.250 nan 0.000 0.456 239 K N -0.504 119.960 120.400 0.106 0.000 2.057 239 K HA -0.082 4.238 4.320 -0.001 0.000 0.207 239 K C 2.051 178.705 176.600 0.090 0.000 1.049 239 K CA 1.561 57.885 56.287 0.062 0.000 0.931 239 K CB -0.140 32.351 32.500 -0.015 0.000 0.714 239 K HN 0.025 nan 8.250 nan 0.000 0.440 240 V N 0.974 120.967 119.914 0.133 0.000 2.358 240 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 240 V C 1.947 178.143 176.094 0.169 0.000 1.047 240 V CA 1.533 63.935 62.300 0.171 0.000 1.035 240 V CB -0.520 31.448 31.823 0.241 0.000 0.658 240 V HN 0.225 nan 8.190 nan 0.000 0.452 241 F N 1.432 121.420 119.950 0.063 0.000 2.095 241 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 241 F C 2.475 178.309 175.800 0.057 0.000 1.104 241 F CA 1.945 59.983 58.000 0.064 0.000 1.232 241 F CB -0.183 38.857 39.000 0.066 0.000 0.987 241 F HN 0.111 nan 8.300 nan 0.000 0.475 242 E N 0.739 120.960 120.200 0.034 0.000 2.051 242 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 242 E C 2.459 178.977 176.600 -0.137 0.000 0.991 242 E CA 1.300 57.647 56.400 -0.087 0.000 0.799 242 E CB -1.070 28.652 29.700 0.036 0.000 0.748 242 E HN 0.496 nan 8.360 nan 0.000 0.449 243 A N 1.379 124.164 122.820 -0.059 0.000 1.933 243 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 243 A C 2.390 179.923 177.584 -0.085 0.000 1.175 243 A CA 2.120 54.125 52.037 -0.053 0.000 0.628 243 A CB -0.505 18.497 19.000 0.005 0.000 0.814 243 A HN 0.268 nan 8.150 nan 0.000 0.444 244 A N -0.665 122.096 122.820 -0.098 0.000 1.872 244 A HA 0.057 4.376 4.320 -0.001 0.000 0.214 244 A C 2.216 179.693 177.584 -0.179 0.000 1.187 244 A CA 1.620 53.594 52.037 -0.106 0.000 0.614 244 A CB -0.899 18.062 19.000 -0.064 0.000 0.826 244 A HN 0.363 nan 8.150 nan 0.000 0.442 245 V N 0.725 120.443 119.914 -0.327 0.000 2.343 245 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 245 V C 2.461 178.282 176.094 -0.456 0.000 1.051 245 V CA 2.114 64.157 62.300 -0.427 0.000 1.036 245 V CB -0.601 30.856 31.823 -0.610 0.000 0.654 245 V HN 0.420 nan 8.190 nan 0.000 0.451 246 K N -0.134 120.066 120.400 -0.333 0.000 2.147 246 K HA -0.103 4.217 4.320 -0.001 0.000 0.205 246 K C 2.428 178.899 176.600 -0.214 0.000 1.049 246 K CA 1.597 57.722 56.287 -0.270 0.000 0.936 246 K CB -0.654 31.739 32.500 -0.178 0.000 0.722 246 K HN 0.454 nan 8.250 nan 0.000 0.446 247 S N 0.625 116.226 115.700 -0.165 0.000 2.395 247 S HA 0.045 4.514 4.470 -0.001 0.000 0.225 247 S C 1.995 176.547 174.600 -0.079 0.000 1.027 247 S CA 0.301 58.441 58.200 -0.100 0.000 0.965 247 S CB -0.026 63.136 63.200 -0.064 0.000 0.812 247 S HN 0.182 nan 8.310 nan 0.000 0.482 248 I N 0.995 121.505 120.570 -0.100 0.000 2.353 248 I HA -0.085 4.084 4.170 -0.001 0.000 0.248 248 I C 2.508 178.589 176.117 -0.059 0.000 1.119 248 I CA 1.020 62.325 61.300 0.009 0.000 1.417 248 I CB -0.192 37.881 38.000 0.122 0.000 1.078 248 I HN 0.214 nan 8.210 nan 0.000 0.421 249 K N 1.086 121.249 120.400 -0.396 0.000 2.057 249 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 249 K C 2.209 178.725 176.600 -0.139 0.000 1.049 249 K CA 1.454 57.462 56.287 -0.465 0.000 0.931 249 K CB -0.138 31.915 32.500 -0.747 0.000 0.714 249 K HN 0.299 nan 8.250 nan 0.000 0.440 250 A N 0.597 123.341 122.820 -0.127 0.000 1.930 250 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 250 A C 2.245 179.817 177.584 -0.020 0.000 1.175 250 A CA 1.740 53.738 52.037 -0.065 0.000 0.627 250 A CB -0.693 18.266 19.000 -0.068 0.000 0.815 250 A HN 0.406 nan 8.150 nan 0.000 0.443 251 A N 0.031 122.854 122.820 0.006 0.000 2.014 251 A HA 0.042 4.362 4.320 -0.001 0.000 0.218 251 A C 2.026 179.639 177.584 0.048 0.000 1.163 251 A CA 1.765 53.825 52.037 0.040 0.000 0.652 251 A CB -0.534 18.511 19.000 0.075 0.000 0.808 251 A HN 0.986 nan 8.150 nan 0.000 0.449 252 S N -0.281 115.464 115.700 0.075 0.000 2.561 252 S HA 0.132 4.601 4.470 -0.001 0.000 0.245 252 S C 1.149 175.778 174.600 0.048 0.000 1.001 252 S CA 0.466 58.690 58.200 0.039 0.000 1.002 252 S CB -0.346 62.884 63.200 0.049 0.000 0.805 252 S HN 0.682 nan 8.310 nan 0.000 0.458 253 S N 1.000 116.708 115.700 0.013 0.000 2.547 253 S HA -0.134 4.335 4.470 -0.001 0.000 0.235 253 S C 1.806 176.364 174.600 -0.070 0.000 0.980 253 S CA 1.123 59.310 58.200 -0.021 0.000 0.941 253 S CB -1.028 62.156 63.200 -0.027 0.000 0.763 253 S HN 0.667 nan 8.310 nan 0.000 0.532 254 T N 0.514 115.024 114.554 -0.073 0.000 2.881 254 T HA -0.035 4.315 4.350 -0.001 0.000 0.270 254 T C 0.440 175.060 174.700 -0.132 0.000 1.068 254 T CA 0.865 62.912 62.100 -0.087 0.000 1.131 254 T CB -0.349 68.475 68.868 -0.073 0.000 0.871 254 T HN 0.639 nan 8.240 nan 0.000 0.479 255 E N 0.564 120.632 120.200 -0.219 0.000 2.266 255 E HA 0.407 4.756 4.350 -0.001 0.000 0.268 255 E C -0.950 175.222 176.600 -0.713 0.000 0.879 255 E CA -1.025 55.122 56.400 -0.423 0.000 0.762 255 E CB 1.545 30.991 29.700 -0.424 0.000 1.199 255 E HN 0.068 nan 8.360 nan 0.000 0.422 256 K N 2.247 122.271 120.400 -0.627 0.000 2.156 256 K HA 0.473 4.792 4.320 -0.001 0.000 0.271 256 K C -0.777 175.433 176.600 -0.650 0.000 0.995 256 K CA -0.251 55.747 56.287 -0.481 0.000 0.890 256 K CB 0.699 33.081 32.500 -0.197 0.000 1.073 256 K HN 0.363 nan 8.250 nan 0.000 0.454 257 F N 2.436 122.451 119.950 0.110 0.000 2.577 257 F HA 0.367 4.893 4.527 -0.001 0.000 0.318 257 F C -1.570 174.304 175.800 0.123 0.000 1.065 257 F CA -2.168 55.838 58.000 0.010 0.000 0.929 257 F CB 1.259 40.178 39.000 -0.135 0.000 1.237 257 F HN 0.358 nan 8.300 nan 0.000 0.468 258 P HA 0.107 nan 4.420 nan 0.000 0.269 258 P C -0.457 177.033 177.300 0.318 0.000 1.209 258 P CA -0.061 63.164 63.100 0.209 0.000 0.776 258 P CB 1.005 32.779 31.700 0.125 0.000 0.876 259 D N 1.397 121.975 120.400 0.296 0.000 2.218 259 D HA -0.082 4.557 4.640 -0.001 0.000 0.204 259 D C 2.139 178.631 176.300 0.319 0.000 0.976 259 D CA 1.597 55.813 54.000 0.360 0.000 0.853 259 D CB -0.530 40.408 40.800 0.230 0.000 0.939 259 D HN 0.609 nan 8.370 nan 0.000 0.481 260 G N -0.061 108.875 108.800 0.226 0.000 2.484 260 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 260 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 260 G C 1.280 176.282 174.900 0.171 0.000 1.130 260 G CA 0.019 45.227 45.100 0.181 0.000 0.784 260 G HN 0.265 nan 8.290 nan 0.000 0.543 261 F N 0.675 120.608 119.950 -0.029 0.000 2.134 261 F HA -0.018 4.508 4.527 -0.001 0.000 0.299 261 F C 1.849 177.515 175.800 -0.224 0.000 1.097 261 F CA 0.796 58.667 58.000 -0.215 0.000 1.264 261 F CB -0.313 38.402 39.000 -0.474 0.000 1.001 261 F HN 0.222 nan 8.300 nan 0.000 0.479 262 W N 0.578 121.743 121.300 -0.224 0.000 3.096 262 W HA 0.138 4.797 4.660 -0.001 0.000 0.241 262 W C 0.941 177.521 176.519 0.102 0.000 1.316 262 W CA 0.124 57.244 57.345 -0.375 0.000 1.520 262 W CB -0.349 28.958 29.460 -0.254 0.000 1.128 262 W HN 0.022 nan 8.180 nan 0.000 0.707 263 L N -0.228 121.156 121.223 0.268 0.000 2.966 263 L HA 0.403 4.742 4.340 -0.001 0.000 0.262 263 L C 1.852 178.832 176.870 0.183 0.000 1.165 263 L CA 0.443 55.456 54.840 0.287 0.000 0.978 263 L CB 0.074 42.270 42.059 0.230 0.000 1.337 263 L HN 0.110 nan 8.230 nan 0.000 0.563 264 G N 0.454 109.336 108.800 0.137 0.000 2.184 264 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.264 264 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.264 264 G C 0.828 175.780 174.900 0.088 0.000 0.975 264 G CA 0.845 46.002 45.100 0.095 0.000 0.642 264 G HN 0.466 nan 8.290 nan 0.000 0.536 265 E N -0.571 119.688 120.200 0.098 0.000 2.107 265 E HA 0.032 4.381 4.350 -0.001 0.000 0.191 265 E C 1.227 177.882 176.600 0.091 0.000 0.982 265 E CA 0.752 57.206 56.400 0.089 0.000 0.809 265 E CB 0.030 29.787 29.700 0.094 0.000 0.756 265 E HN 0.485 nan 8.360 nan 0.000 0.459 266 Q N 0.190 120.061 119.800 0.118 0.000 2.348 266 Q HA 0.441 4.780 4.340 -0.001 0.000 0.271 266 Q C -0.487 175.623 176.000 0.184 0.000 1.067 266 Q CA -0.470 55.407 55.803 0.124 0.000 0.839 266 Q CB 2.201 31.012 28.738 0.121 0.000 1.354 266 Q HN 0.073 nan 8.270 nan 0.000 0.447 267 L N 0.081 121.368 121.223 0.107 0.000 2.365 267 L HA 0.721 5.061 4.340 -0.001 0.000 0.267 267 L C -0.231 176.590 176.870 -0.081 0.000 1.033 267 L CA -1.106 53.790 54.840 0.092 0.000 0.802 267 L CB 1.310 43.384 42.059 0.025 0.000 1.267 267 L HN 0.156 nan 8.230 nan 0.000 0.457 268 V N -0.016 119.769 119.914 -0.215 0.000 2.588 268 V HA 0.430 4.549 4.120 -0.001 0.000 0.304 268 V C -0.639 175.184 176.094 -0.452 0.000 1.042 268 V CA -0.494 61.489 62.300 -0.528 0.000 0.877 268 V CB 1.870 33.055 31.823 -1.063 0.000 0.996 268 V HN 0.857 nan 8.190 nan 0.000 0.425 269 c N 4.071 122.344 118.600 -0.546 0.000 2.614 269 c HA 0.761 5.330 4.570 -0.001 0.000 0.320 269 c C -0.646 173.137 174.090 -0.511 0.000 1.200 269 c CA -0.840 55.276 56.329 -0.355 0.000 1.700 269 c CB 1.701 44.090 42.510 -0.202 0.000 2.275 269 c HN 0.879 nan 8.230 nan 0.000 0.492 270 W N 0.126 121.427 121.300 0.002 0.000 3.032 270 W HA 0.402 5.061 4.660 -0.001 0.000 0.341 270 W C -0.516 175.999 176.519 -0.007 0.000 1.202 270 W CA -0.526 56.819 57.345 -0.000 0.000 1.132 270 W CB 0.937 30.395 29.460 -0.003 0.000 1.465 270 W HN 0.626 nan 8.180 nan 0.000 0.576 271 Q N 0.768 120.720 119.800 0.254 0.000 2.421 271 Q HA 0.345 4.684 4.340 -0.001 0.000 0.255 271 Q C 0.228 176.305 176.000 0.129 0.000 1.013 271 Q CA -0.101 55.785 55.803 0.138 0.000 0.895 271 Q CB 0.943 29.743 28.738 0.103 0.000 1.271 271 Q HN 0.381 nan 8.270 nan 0.000 0.460 272 A N 1.401 124.273 122.820 0.086 0.000 2.537 272 A HA 0.344 4.663 4.320 -0.001 0.000 0.260 272 A C 1.175 178.805 177.584 0.077 0.000 1.082 272 A CA 0.775 52.858 52.037 0.078 0.000 0.765 272 A CB -0.968 18.063 19.000 0.051 0.000 1.019 272 A HN 0.991 nan 8.150 nan 0.000 0.507 273 G N 1.971 110.827 108.800 0.094 0.000 2.176 273 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.253 273 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.253 273 G C 0.935 175.868 174.900 0.055 0.000 0.979 273 G CA 1.246 46.397 45.100 0.085 0.000 0.641 273 G HN 1.983 nan 8.290 nan 0.000 0.530 274 T N -1.637 112.938 114.554 0.034 0.000 3.060 274 T HA 0.316 4.665 4.350 -0.001 0.000 0.249 274 T C 1.079 175.660 174.700 -0.199 0.000 1.079 274 T CA 1.070 63.156 62.100 -0.023 0.000 1.013 274 T CB 0.056 68.944 68.868 0.032 0.000 0.975 274 T HN 0.466 nan 8.240 nan 0.000 0.518 275 T N 5.752 120.138 114.554 -0.281 0.000 2.778 275 T HA 0.179 4.528 4.350 -0.001 0.000 0.282 275 T C -2.509 171.638 174.700 -0.922 0.000 0.983 275 T CA -0.524 61.090 62.100 -0.810 0.000 1.193 275 T CB 0.358 68.735 68.868 -0.820 0.000 0.938 275 T HN 0.303 nan 8.240 nan 0.000 0.523 276 P HA 0.245 nan 4.420 nan 0.000 0.262 276 P C -0.200 176.842 177.300 -0.430 0.000 1.620 276 P CA -0.619 62.147 63.100 -0.558 0.000 1.089 276 P CB 0.135 31.571 31.700 -0.439 0.000 1.601 277 W N 2.473 123.707 121.300 -0.109 0.000 2.425 277 W HA -0.152 4.507 4.660 -0.001 0.000 0.277 277 W C 1.971 178.547 176.519 0.096 0.000 1.231 277 W CA 0.952 58.302 57.345 0.008 0.000 1.248 277 W CB -1.164 28.285 29.460 -0.018 0.000 1.117 277 W HN 0.343 nan 8.180 nan 0.000 0.568 278 N N 1.954 120.774 118.700 0.201 0.000 2.272 278 N HA -0.235 4.504 4.740 -0.001 0.000 0.185 278 N C 1.531 177.085 175.510 0.073 0.000 1.014 278 N CA 2.065 55.171 53.050 0.093 0.000 0.870 278 N CB -1.069 37.377 38.487 -0.069 0.000 0.975 278 N HN 0.385 nan 8.380 nan 0.000 0.433 279 I N -3.718 116.867 120.570 0.025 0.000 2.546 279 I HA 0.133 4.302 4.170 -0.001 0.000 0.255 279 I C -0.254 175.825 176.117 -0.062 0.000 1.163 279 I CA 0.190 61.448 61.300 -0.071 0.000 1.457 279 I CB -0.313 37.579 38.000 -0.180 0.000 1.092 279 I HN -0.139 nan 8.210 nan 0.000 0.434 280 F N 3.936 124.005 119.950 0.200 0.000 2.410 280 F HA 0.479 5.005 4.527 -0.001 0.000 0.348 280 F C -1.844 174.131 175.800 0.292 0.000 1.106 280 F CA -2.677 55.505 58.000 0.304 0.000 1.163 280 F CB 0.175 39.371 39.000 0.326 0.000 1.129 280 F HN -0.107 nan 8.300 nan 0.000 0.516 281 P HA 0.163 nan 4.420 nan 0.000 0.274 281 P C -0.755 176.775 177.300 0.384 0.000 1.246 281 P CA -0.278 63.023 63.100 0.335 0.000 0.795 281 P CB 1.145 32.994 31.700 0.249 0.000 1.006 282 V N -1.246 118.820 119.914 0.253 0.000 2.785 282 V HA 0.495 4.614 4.120 -0.001 0.000 0.300 282 V C 0.188 176.376 176.094 0.158 0.000 1.062 282 V CA -0.636 61.800 62.300 0.227 0.000 1.029 282 V CB 0.453 32.363 31.823 0.146 0.000 1.024 282 V HN 0.279 nan 8.190 nan 0.000 0.477 283 I N 2.725 123.375 120.570 0.134 0.000 2.389 283 I HA 0.450 4.620 4.170 -0.001 0.000 0.288 283 I C -0.034 176.081 176.117 -0.003 0.000 0.999 283 I CA -0.092 61.227 61.300 0.031 0.000 1.129 283 I CB 1.938 39.916 38.000 -0.037 0.000 1.288 283 I HN 0.682 nan 8.210 nan 0.000 0.444 284 S N 7.155 122.822 115.700 -0.055 0.000 2.456 284 S HA 0.601 5.070 4.470 -0.001 0.000 0.316 284 S C -0.397 174.088 174.600 -0.192 0.000 1.089 284 S CA -0.599 57.511 58.200 -0.150 0.000 1.101 284 S CB 1.095 64.185 63.200 -0.183 0.000 0.995 284 S HN 0.357 nan 8.310 nan 0.000 0.468 285 L N 3.908 124.955 121.223 -0.293 0.000 2.280 285 L HA 0.466 4.806 4.340 -0.001 0.000 0.287 285 L C -1.172 175.415 176.870 -0.472 0.000 1.023 285 L CA -0.770 53.878 54.840 -0.319 0.000 0.819 285 L CB 0.553 42.423 42.059 -0.315 0.000 1.212 285 L HN 0.611 nan 8.230 nan 0.000 0.420 286 Y N 4.087 124.115 120.300 -0.454 0.000 2.336 286 Y HA 0.440 4.989 4.550 -0.001 0.000 0.335 286 Y C 0.134 175.724 175.900 -0.517 0.000 1.046 286 Y CA -0.178 57.622 58.100 -0.501 0.000 1.198 286 Y CB 0.949 39.161 38.460 -0.413 0.000 1.182 286 Y HN 0.374 nan 8.280 nan 0.000 0.502 287 L N 4.407 125.237 121.223 -0.654 0.000 2.346 287 L HA 0.459 4.799 4.340 -0.001 0.000 0.274 287 L C 0.034 176.658 176.870 -0.409 0.000 1.007 287 L CA -1.052 53.422 54.840 -0.610 0.000 0.818 287 L CB 1.741 43.253 42.059 -0.911 0.000 1.284 287 L HN 0.618 nan 8.230 nan 0.000 0.424 288 M N 1.944 121.470 119.600 -0.124 0.000 2.261 288 M HA 0.132 4.611 4.480 -0.001 0.000 0.350 288 M C 0.491 176.897 176.300 0.176 0.000 1.343 288 M CA 0.375 55.697 55.300 0.037 0.000 1.003 288 M CB 0.457 33.100 32.600 0.071 0.000 1.848 288 M HN 0.726 nan 8.290 nan 0.000 0.456 289 G N 3.703 112.658 108.800 0.258 0.000 2.528 289 G HA2 0.193 4.152 3.960 -0.001 0.000 0.289 289 G HA3 0.193 4.152 3.960 -0.001 0.000 0.289 289 G C 0.140 175.215 174.900 0.291 0.000 1.192 289 G CA -0.485 44.864 45.100 0.416 0.000 0.921 289 G HN 0.926 nan 8.290 nan 0.000 0.512 290 E N -1.061 119.310 120.200 0.285 0.000 2.152 290 E HA -0.059 4.291 4.350 -0.001 0.000 0.192 290 E C 0.789 177.469 176.600 0.133 0.000 0.983 290 E CA 0.411 56.916 56.400 0.176 0.000 0.818 290 E CB 0.095 29.871 29.700 0.126 0.000 0.758 290 E HN 0.157 nan 8.360 nan 0.000 0.467 291 V N 2.393 122.399 119.914 0.153 0.000 2.649 291 V HA 0.010 4.129 4.120 -0.001 0.000 0.292 291 V C 0.446 176.611 176.094 0.118 0.000 1.055 291 V CA -0.149 62.222 62.300 0.118 0.000 1.023 291 V CB 1.411 33.308 31.823 0.123 0.000 0.992 291 V HN 0.116 nan 8.190 nan 0.000 0.480 292 T N 5.341 119.946 114.554 0.086 0.000 2.934 292 T HA 0.042 4.391 4.350 -0.001 0.000 0.306 292 T C 0.917 175.665 174.700 0.081 0.000 1.042 292 T CA 0.161 62.306 62.100 0.076 0.000 1.145 292 T CB -0.197 68.704 68.868 0.055 0.000 0.982 292 T HN 0.850 nan 8.240 nan 0.000 0.544 293 N N 1.130 119.877 118.700 0.079 0.000 2.741 293 N HA -0.164 4.575 4.740 -0.001 0.000 0.251 293 N C -0.245 175.327 175.510 0.103 0.000 1.112 293 N CA 0.918 54.015 53.050 0.077 0.000 0.750 293 N CB -0.777 37.747 38.487 0.061 0.000 1.119 293 N HN 0.732 nan 8.380 nan 0.000 0.561 294 Q N -0.236 119.644 119.800 0.133 0.000 2.377 294 Q HA 0.659 4.998 4.340 -0.001 0.000 0.271 294 Q C -0.233 175.889 176.000 0.205 0.000 1.077 294 Q CA -0.552 55.358 55.803 0.179 0.000 0.820 294 Q CB 2.181 31.052 28.738 0.222 0.000 1.347 294 Q HN 0.339 nan 8.270 nan 0.000 0.444 295 S N 0.800 116.638 115.700 0.230 0.000 2.607 295 S HA 0.834 5.303 4.470 -0.001 0.000 0.273 295 S C -1.167 173.576 174.600 0.238 0.000 1.148 295 S CA -0.791 57.532 58.200 0.205 0.000 0.833 295 S CB 1.222 64.504 63.200 0.136 0.000 1.130 295 S HN 0.551 nan 8.310 nan 0.000 0.470 296 F N -0.675 119.234 119.950 -0.068 0.000 2.599 296 F HA 0.879 5.405 4.527 -0.001 0.000 0.311 296 F C -0.591 174.966 175.800 -0.404 0.000 1.076 296 F CA -1.256 56.554 58.000 -0.318 0.000 0.937 296 F CB 1.490 39.986 39.000 -0.839 0.000 1.282 296 F HN 0.919 nan 8.300 nan 0.000 0.460 297 R N 2.968 123.160 120.500 -0.513 0.000 2.532 297 R HA 0.828 5.167 4.340 -0.001 0.000 0.295 297 R C -1.243 174.732 176.300 -0.543 0.000 0.968 297 R CA -0.878 54.666 56.100 -0.927 0.000 0.916 297 R CB 2.011 31.332 30.300 -1.632 0.000 1.124 297 R HN 0.944 nan 8.270 nan 0.000 0.463 298 I N -0.734 119.473 120.570 -0.604 0.000 2.406 298 I HA 0.469 4.638 4.170 -0.001 0.000 0.290 298 I C -1.022 174.975 176.117 -0.199 0.000 0.999 298 I CA -0.698 60.306 61.300 -0.494 0.000 1.124 298 I CB 2.437 39.827 38.000 -1.018 0.000 1.289 298 I HN 0.509 nan 8.210 nan 0.000 0.441 299 T N 7.697 122.297 114.554 0.075 0.000 2.779 299 T HA 0.642 4.991 4.350 -0.001 0.000 0.280 299 T C -0.046 174.778 174.700 0.206 0.000 0.987 299 T CA -0.405 61.751 62.100 0.095 0.000 0.966 299 T CB 1.189 70.071 68.868 0.023 0.000 0.933 299 T HN 0.632 nan 8.240 nan 0.000 0.442 300 I N 0.903 121.563 120.570 0.150 0.000 2.607 300 I HA 0.711 4.881 4.170 -0.001 0.000 0.305 300 I C -0.689 175.509 176.117 0.135 0.000 0.995 300 I CA -1.316 60.038 61.300 0.090 0.000 1.148 300 I CB 1.089 39.165 38.000 0.128 0.000 1.323 300 I HN 0.394 nan 8.210 nan 0.000 0.461 301 L N 3.420 124.678 121.223 0.059 0.000 2.365 301 L HA 0.505 4.845 4.340 -0.001 0.000 0.267 301 L C -1.405 175.401 176.870 -0.107 0.000 1.033 301 L CA -1.709 53.154 54.840 0.039 0.000 0.802 301 L CB 1.021 43.044 42.059 -0.059 0.000 1.267 301 L HN 0.438 nan 8.230 nan 0.000 0.457 302 P HA -0.192 nan 4.420 nan 0.000 0.218 302 P C 0.958 177.901 177.300 -0.594 0.000 1.146 302 P CA 1.232 63.873 63.100 -0.765 0.000 0.813 302 P CB 0.247 31.881 31.700 -0.109 0.000 0.778 303 Q N -0.453 118.961 119.800 -0.642 0.000 2.234 303 Q HA -0.186 4.153 4.340 -0.001 0.000 0.206 303 Q C 2.303 178.104 176.000 -0.331 0.000 0.980 303 Q CA 1.643 56.998 55.803 -0.747 0.000 0.869 303 Q CB -0.557 27.705 28.738 -0.794 0.000 0.912 303 Q HN 0.324 nan 8.270 nan 0.000 0.436 304 Q N -1.630 118.026 119.800 -0.241 0.000 2.134 304 Q HA -0.043 4.296 4.340 -0.001 0.000 0.195 304 Q C 1.315 177.310 176.000 -0.008 0.000 0.958 304 Q CA 1.091 56.843 55.803 -0.085 0.000 0.840 304 Q CB -0.005 28.710 28.738 -0.037 0.000 0.918 304 Q HN 0.701 nan 8.270 nan 0.000 0.467 305 Y N -1.576 118.712 120.300 -0.019 0.000 2.466 305 Y HA 0.430 4.979 4.550 -0.001 0.000 0.272 305 Y C -0.308 175.572 175.900 -0.033 0.000 1.169 305 Y CA -0.344 57.729 58.100 -0.045 0.000 1.285 305 Y CB 0.041 38.470 38.460 -0.052 0.000 1.078 305 Y HN -0.175 nan 8.280 nan 0.000 0.523 306 L N 4.232 125.360 121.223 -0.158 0.000 2.316 306 L HA 0.494 4.833 4.340 -0.001 0.000 0.280 306 L C -0.476 176.488 176.870 0.158 0.000 1.006 306 L CA -1.037 53.802 54.840 -0.002 0.000 0.836 306 L CB 1.441 43.385 42.059 -0.192 0.000 1.221 306 L HN 0.173 nan 8.230 nan 0.000 0.418 307 R N 2.643 123.288 120.500 0.242 0.000 2.460 307 R HA 0.662 5.001 4.340 -0.001 0.000 0.303 307 R C -2.835 173.665 176.300 0.333 0.000 0.968 307 R CA -2.028 54.228 56.100 0.261 0.000 0.889 307 R CB 0.840 31.224 30.300 0.139 0.000 1.123 307 R HN 0.150 nan 8.270 nan 0.000 0.455 308 P HA -0.039 nan 4.420 nan 0.000 0.265 308 P C -0.774 176.511 177.300 -0.025 0.000 1.193 308 P CA -0.166 62.941 63.100 0.012 0.000 0.765 308 P CB 0.772 32.493 31.700 0.035 0.000 0.823 309 V N 2.392 122.242 119.914 -0.106 0.000 2.815 309 V HA 0.309 4.428 4.120 -0.001 0.000 0.314 309 V C 0.619 176.668 176.094 -0.076 0.000 1.064 309 V CA -0.755 61.510 62.300 -0.059 0.000 0.952 309 V CB 1.722 33.525 31.823 -0.034 0.000 1.020 309 V HN 0.443 nan 8.190 nan 0.000 0.439 318 D N 1.222 121.626 120.400 0.007 0.000 2.425 318 D HA 0.401 5.040 4.640 -0.001 0.000 0.240 318 D C -0.505 175.657 176.300 -0.230 0.000 1.080 318 D CA -0.063 53.872 54.000 -0.108 0.000 0.836 318 D CB 1.182 41.988 40.800 0.009 0.000 1.125 318 D HN 0.214 nan 8.370 nan 0.000 0.525 319 c N 2.720 121.091 118.600 -0.382 0.000 2.391 319 c HA 0.599 5.168 4.570 -0.001 0.000 0.339 319 c C -0.419 173.364 174.090 -0.512 0.000 1.205 319 c CA -0.645 55.494 56.329 -0.317 0.000 1.937 319 c CB -0.162 42.248 42.510 -0.167 0.000 2.341 319 c HN 0.517 nan 8.230 nan 0.000 0.516 320 Y N 0.385 120.710 120.300 0.041 0.000 2.545 320 Y HA 0.545 5.094 4.550 -0.001 0.000 0.348 320 Y C 0.035 176.018 175.900 0.139 0.000 1.002 320 Y CA -0.812 57.346 58.100 0.098 0.000 1.039 320 Y CB 1.354 39.891 38.460 0.128 0.000 1.271 320 Y HN 0.511 nan 8.280 nan 0.000 0.467 321 K N 1.968 122.556 120.400 0.314 0.000 2.221 321 K HA 0.381 4.701 4.320 -0.001 0.000 0.258 321 K C -1.450 175.291 176.600 0.235 0.000 0.944 321 K CA -0.788 55.650 56.287 0.252 0.000 0.823 321 K CB 0.986 33.571 32.500 0.141 0.000 1.113 321 K HN 0.620 nan 8.250 nan 0.000 0.431 322 F N 3.491 123.376 119.950 -0.109 0.000 2.487 322 F HA 0.201 4.728 4.527 -0.001 0.000 0.364 322 F C 0.312 176.088 175.800 -0.040 0.000 1.126 322 F CA -0.226 57.622 58.000 -0.253 0.000 1.135 322 F CB 0.495 38.966 39.000 -0.881 0.000 1.127 322 F HN 0.625 nan 8.300 nan 0.000 0.559 323 A N 7.773 130.412 122.820 -0.301 0.000 2.640 323 A HA 0.391 4.710 4.320 -0.001 0.000 0.282 323 A C 0.088 177.472 177.584 -0.333 0.000 1.357 323 A CA -0.223 51.689 52.037 -0.209 0.000 0.946 323 A CB -1.093 17.882 19.000 -0.042 0.000 1.065 323 A HN 0.625 nan 8.150 nan 0.000 0.541 324 I N 1.273 121.404 120.570 -0.731 0.000 2.389 324 I HA 0.343 4.512 4.170 -0.001 0.000 0.288 324 I C 0.155 176.237 176.117 -0.058 0.000 0.999 324 I CA -0.296 60.745 61.300 -0.432 0.000 1.129 324 I CB 2.140 39.814 38.000 -0.543 0.000 1.288 324 I HN 0.300 nan 8.210 nan 0.000 0.444 325 S N 4.449 120.151 115.700 0.003 0.000 2.709 325 S HA 0.647 5.116 4.470 -0.001 0.000 0.302 325 S C -0.766 173.541 174.600 -0.488 0.000 1.127 325 S CA -0.943 57.161 58.200 -0.159 0.000 0.905 325 S CB 1.759 64.875 63.200 -0.140 0.000 1.151 325 S HN 0.629 nan 8.310 nan 0.000 0.510 326 Q N 0.111 119.337 119.800 -0.957 0.000 2.227 326 Q HA 0.759 5.098 4.340 -0.001 0.000 0.245 326 Q C -0.570 175.248 176.000 -0.303 0.000 0.926 326 Q CA -0.648 54.694 55.803 -0.767 0.000 0.895 326 Q CB 1.396 29.571 28.738 -0.939 0.000 1.230 326 Q HN 0.591 nan 8.270 nan 0.000 0.450 327 S N -0.033 115.571 115.700 -0.161 0.000 2.569 327 S HA 0.425 4.894 4.470 -0.001 0.000 0.280 327 S C -0.264 174.299 174.600 -0.062 0.000 1.111 327 S CA -0.178 57.963 58.200 -0.097 0.000 0.887 327 S CB 1.719 64.874 63.200 -0.076 0.000 1.095 327 S HN 0.782 nan 8.310 nan 0.000 0.476 328 S N 0.689 116.350 115.700 -0.065 0.000 2.559 328 S HA 0.114 4.583 4.470 -0.001 0.000 0.226 328 S C 0.833 175.363 174.600 -0.117 0.000 1.000 328 S CA 0.472 58.638 58.200 -0.057 0.000 0.948 328 S CB -0.075 63.106 63.200 -0.033 0.000 0.870 328 S HN 0.852 nan 8.310 nan 0.000 0.497 329 T N -1.308 113.169 114.554 -0.129 0.000 3.266 329 T HA 0.621 4.971 4.350 -0.001 0.000 0.278 329 T C 0.904 175.480 174.700 -0.207 0.000 1.010 329 T CA 0.087 62.085 62.100 -0.170 0.000 0.909 329 T CB -0.040 68.747 68.868 -0.136 0.000 1.122 329 T HN 1.216 nan 8.240 nan 0.000 0.536 330 G N 1.202 109.887 108.800 -0.191 0.000 2.631 330 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.504 330 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.504 330 G C -0.451 174.399 174.900 -0.084 0.000 1.306 330 G CA -0.676 44.334 45.100 -0.151 0.000 0.897 330 G HN 0.491 nan 8.290 nan 0.000 0.520 331 T N 0.223 114.753 114.554 -0.041 0.000 2.870 331 T HA 0.464 4.814 4.350 -0.001 0.000 0.300 331 T C 0.393 175.067 174.700 -0.043 0.000 0.989 331 T CA 0.154 62.245 62.100 -0.014 0.000 1.139 331 T CB 1.302 70.184 68.868 0.023 0.000 0.920 331 T HN 1.119 nan 8.240 nan 0.000 0.537 332 V N 5.396 125.291 119.914 -0.031 0.000 2.376 332 V HA 0.290 4.410 4.120 -0.001 0.000 0.287 332 V C 0.098 176.199 176.094 0.012 0.000 1.015 332 V CA -0.680 61.606 62.300 -0.025 0.000 0.834 332 V CB 1.182 32.983 31.823 -0.038 0.000 1.001 332 V HN 0.912 nan 8.190 nan 0.000 0.428 333 M N 4.708 124.331 119.600 0.039 0.000 2.557 333 M HA 0.352 4.831 4.480 -0.001 0.000 0.328 333 M C 1.031 177.388 176.300 0.095 0.000 1.423 333 M CA 0.216 55.556 55.300 0.067 0.000 1.418 333 M CB 0.362 33.014 32.600 0.087 0.000 1.381 333 M HN 0.786 nan 8.290 nan 0.000 0.467 334 G N 0.952 109.798 108.800 0.077 0.000 2.531 334 G HA2 0.477 4.437 3.960 -0.001 0.000 0.253 334 G HA3 0.477 4.437 3.960 -0.001 0.000 0.253 334 G C 0.898 175.861 174.900 0.105 0.000 1.439 334 G CA 0.020 45.170 45.100 0.083 0.000 1.056 334 G HN 0.691 nan 8.290 nan 0.000 0.555 335 A N -1.472 121.413 122.820 0.108 0.000 2.024 335 A HA 0.018 4.338 4.320 -0.001 0.000 0.220 335 A C 2.526 180.176 177.584 0.111 0.000 1.164 335 A CA 1.853 53.967 52.037 0.129 0.000 0.643 335 A CB -0.661 18.459 19.000 0.201 0.000 0.806 335 A HN 0.458 nan 8.150 nan 0.000 0.451 336 V N 0.545 120.516 119.914 0.094 0.000 2.252 336 V HA -0.313 3.806 4.120 -0.001 0.000 0.249 336 V C 2.450 178.601 176.094 0.096 0.000 1.056 336 V CA 2.148 64.500 62.300 0.086 0.000 1.022 336 V CB -0.611 31.257 31.823 0.074 0.000 0.641 336 V HN 0.553 nan 8.190 nan 0.000 0.445 337 I N -0.744 119.903 120.570 0.129 0.000 2.193 337 I HA -0.202 3.967 4.170 -0.001 0.000 0.240 337 I C 2.418 178.697 176.117 0.270 0.000 1.084 337 I CA 1.891 63.319 61.300 0.214 0.000 1.365 337 I CB -1.050 37.074 38.000 0.206 0.000 1.064 337 I HN 0.307 nan 8.210 nan 0.000 0.410 338 M N -0.051 119.675 119.600 0.211 0.000 2.374 338 M HA -0.148 4.332 4.480 -0.001 0.000 0.264 338 M C 1.814 178.158 176.300 0.072 0.000 1.067 338 M CA 1.252 56.664 55.300 0.186 0.000 1.103 338 M CB -0.419 32.249 32.600 0.114 0.000 1.402 338 M HN 0.217 nan 8.290 nan 0.000 0.444 339 E N 0.033 120.247 120.200 0.023 0.000 2.347 339 E HA -0.057 4.292 4.350 -0.001 0.000 0.196 339 E C 1.984 178.532 176.600 -0.085 0.000 1.008 339 E CA 0.634 57.023 56.400 -0.017 0.000 0.852 339 E CB -0.029 29.690 29.700 0.032 0.000 0.783 339 E HN 0.592 nan 8.360 nan 0.000 0.505 340 G N -0.090 108.546 108.800 -0.273 0.000 2.683 340 G HA2 0.055 4.014 3.960 -0.001 0.000 0.213 340 G HA3 0.055 4.014 3.960 -0.001 0.000 0.213 340 G C 0.186 174.518 174.900 -0.947 0.000 1.142 340 G CA -0.037 44.634 45.100 -0.715 0.000 0.793 340 G HN 0.002 nan 8.290 nan 0.000 0.534 341 F N -2.126 117.854 119.950 0.049 0.000 2.588 341 F HA 0.448 4.975 4.527 -0.001 0.000 0.314 341 F C -0.914 174.945 175.800 0.098 0.000 1.069 341 F CA -1.690 56.359 58.000 0.081 0.000 0.931 341 F CB 1.626 40.728 39.000 0.170 0.000 1.260 341 F HN -0.098 nan 8.300 nan 0.000 0.465 342 Y N 2.844 123.236 120.300 0.154 0.000 2.452 342 Y HA 0.568 5.118 4.550 -0.001 0.000 0.348 342 Y C -0.821 174.977 175.900 -0.169 0.000 0.985 342 Y CA -1.085 57.019 58.100 0.005 0.000 1.214 342 Y CB 0.406 38.892 38.460 0.044 0.000 1.136 342 Y HN 0.298 nan 8.280 nan 0.000 0.523 343 V N 7.383 126.972 119.914 -0.542 0.000 2.394 343 V HA 0.356 4.475 4.120 -0.001 0.000 0.282 343 V C -0.483 175.029 176.094 -0.971 0.000 1.031 343 V CA -0.988 60.797 62.300 -0.857 0.000 0.881 343 V CB 1.271 32.645 31.823 -0.748 0.000 0.982 343 V HN 0.515 nan 8.190 nan 0.000 0.451 344 V N 5.544 124.828 119.914 -1.050 0.000 2.328 344 V HA 0.405 4.524 4.120 -0.001 0.000 0.278 344 V C -0.429 175.177 176.094 -0.814 0.000 1.021 344 V CA -0.308 61.513 62.300 -0.798 0.000 0.838 344 V CB 1.030 32.496 31.823 -0.595 0.000 0.999 344 V HN 0.721 nan 8.190 nan 0.000 0.447 345 F N 2.837 122.287 119.950 -0.832 0.000 2.499 345 F HA 0.277 4.803 4.527 -0.002 0.000 0.353 345 F C 0.796 176.249 175.800 -0.579 0.000 1.196 345 F CA -0.406 57.042 58.000 -0.920 0.000 1.244 345 F CB 0.380 38.291 39.000 -1.814 0.000 1.577 345 F HN 0.431 nan 8.300 nan 0.000 0.614 346 D N 2.659 122.961 120.400 -0.163 0.000 2.483 346 D HA 0.115 4.754 4.640 -0.001 0.000 0.220 346 D C 1.358 177.705 176.300 0.078 0.000 1.173 346 D CA 0.100 54.084 54.000 -0.026 0.000 0.964 346 D CB 0.349 41.157 40.800 0.013 0.000 1.046 346 D HN 0.413 nan 8.370 nan 0.000 0.517 347 R N 1.939 122.517 120.500 0.131 0.000 2.092 347 R HA -0.042 4.298 4.340 -0.001 0.000 0.231 347 R C 2.079 178.505 176.300 0.211 0.000 1.119 347 R CA 1.281 57.544 56.100 0.271 0.000 0.970 347 R CB -0.019 30.470 30.300 0.315 0.000 0.864 347 R HN 0.381 nan 8.270 nan 0.000 0.440 348 A N 1.058 123.969 122.820 0.152 0.000 1.972 348 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 348 A C 1.684 179.309 177.584 0.069 0.000 1.169 348 A CA 1.277 53.380 52.037 0.110 0.000 0.635 348 A CB -0.145 18.910 19.000 0.091 0.000 0.810 348 A HN 0.205 nan 8.150 nan 0.000 0.446 349 R N -1.699 118.829 120.500 0.046 0.000 2.546 349 R HA 0.227 4.566 4.340 -0.001 0.000 0.320 349 R C -0.051 176.268 176.300 0.032 0.000 1.021 349 R CA -0.006 56.099 56.100 0.008 0.000 1.088 349 R CB 0.125 30.386 30.300 -0.065 0.000 1.278 349 R HN 0.428 nan 8.270 nan 0.000 0.557 350 K N 2.044 122.495 120.400 0.085 0.000 3.156 350 K HA -0.238 4.081 4.320 -0.001 0.000 0.266 350 K C -1.060 175.612 176.600 0.120 0.000 0.966 350 K CA 0.910 57.264 56.287 0.111 0.000 0.719 350 K CB -0.642 31.898 32.500 0.066 0.000 1.333 350 K HN 0.447 nan 8.250 nan 0.000 0.468 351 R N -0.498 120.078 120.500 0.127 0.000 2.710 351 R HA 0.631 4.970 4.340 -0.001 0.000 0.270 351 R C -0.925 175.447 176.300 0.120 0.000 1.021 351 R CA -1.136 55.051 56.100 0.146 0.000 0.889 351 R CB 1.141 31.514 30.300 0.122 0.000 1.243 351 R HN 0.056 nan 8.270 nan 0.000 0.464 352 I N 1.143 121.771 120.570 0.097 0.000 2.436 352 I HA 0.434 4.603 4.170 -0.001 0.000 0.289 352 I C 0.091 176.045 176.117 -0.271 0.000 1.010 352 I CA -0.847 60.330 61.300 -0.206 0.000 1.098 352 I CB 2.332 40.138 38.000 -0.324 0.000 1.266 352 I HN 0.872 nan 8.210 nan 0.000 0.434 353 G N 5.283 113.681 108.800 -0.670 0.000 2.367 353 G HA2 0.692 4.651 3.960 -0.001 0.000 0.314 353 G HA3 0.692 4.651 3.960 -0.001 0.000 0.314 353 G C -1.265 173.042 174.900 -0.990 0.000 1.130 353 G CA -0.199 44.267 45.100 -1.056 0.000 0.864 353 G HN 0.349 nan 8.290 nan 0.000 0.486 354 F N 0.733 120.339 119.950 -0.573 0.000 2.539 354 F HA 0.670 5.196 4.527 -0.002 0.000 0.318 354 F C 0.381 175.992 175.800 -0.314 0.000 1.135 354 F CA -0.495 57.270 58.000 -0.392 0.000 0.915 354 F CB 2.646 41.459 39.000 -0.311 0.000 1.176 354 F HN 0.706 nan 8.300 nan 0.000 0.440 355 A N 1.992 124.805 122.820 -0.012 0.000 2.498 355 A HA 0.763 5.082 4.320 -0.001 0.000 0.298 355 A C -1.287 176.498 177.584 0.334 0.000 1.075 355 A CA -0.849 51.239 52.037 0.084 0.000 0.714 355 A CB 1.276 20.182 19.000 -0.157 0.000 1.299 355 A HN 0.441 nan 8.150 nan 0.000 0.407 356 V N 2.062 122.173 119.914 0.329 0.000 2.458 356 V HA 0.148 4.267 4.120 -0.001 0.000 0.287 356 V C 1.225 177.463 176.094 0.240 0.000 1.009 356 V CA 0.466 62.922 62.300 0.260 0.000 1.091 356 V CB 0.684 32.590 31.823 0.139 0.000 0.960 356 V HN 0.915 nan 8.190 nan 0.000 0.476 357 S N 4.433 120.235 115.700 0.170 0.000 2.549 357 S HA 0.314 4.783 4.470 -0.001 0.000 0.283 357 S C 1.311 176.069 174.600 0.264 0.000 1.320 357 S CA -0.059 58.270 58.200 0.214 0.000 1.058 357 S CB 1.160 64.455 63.200 0.158 0.000 0.882 357 S HN 0.971 nan 8.310 nan 0.000 0.498 358 A N 3.204 126.110 122.820 0.143 0.000 2.119 358 A HA 0.018 4.338 4.320 -0.001 0.000 0.216 358 A C 1.989 179.609 177.584 0.060 0.000 1.152 358 A CA 1.031 53.118 52.037 0.084 0.000 0.708 358 A CB -0.954 18.044 19.000 -0.004 0.000 0.805 358 A HN 1.200 nan 8.150 nan 0.000 0.460 359 c N -0.669 117.971 118.600 0.066 0.000 3.038 359 c HA 0.297 4.866 4.570 -0.001 0.000 0.279 359 c C 1.037 175.135 174.090 0.014 0.000 1.276 359 c CA -0.153 56.187 56.329 0.018 0.000 1.697 359 c CB -1.857 40.660 42.510 0.011 0.000 2.032 359 c HN 0.674 nan 8.230 nan 0.000 0.636 360 H N 1.147 120.220 119.070 0.005 0.000 2.815 360 H HA 0.388 4.943 4.556 -0.001 0.000 0.350 360 H C -0.650 174.691 175.328 0.020 0.000 1.080 360 H CA 0.152 56.184 56.048 -0.027 0.000 1.433 360 H CB 0.689 30.390 29.762 -0.100 0.000 1.432 360 H HN 0.185 nan 8.280 nan 0.000 0.592 361 V N 6.759 126.607 119.914 -0.110 0.000 2.508 361 V HA 0.133 4.252 4.120 -0.001 0.000 0.281 361 V C 0.699 176.654 176.094 -0.232 0.000 1.041 361 V CA 0.139 62.294 62.300 -0.242 0.000 1.016 361 V CB -0.089 31.604 31.823 -0.216 0.000 0.984 361 V HN 1.007 nan 8.190 nan 0.000 0.478 362 H N 2.556 121.395 119.070 -0.384 0.000 2.942 362 H HA 0.696 5.252 4.556 -0.001 0.000 0.316 362 H C -1.330 173.823 175.328 -0.292 0.000 1.323 362 H CA -0.978 54.881 56.048 -0.315 0.000 1.144 362 H CB 1.963 31.583 29.762 -0.237 0.000 1.866 362 H HN 0.632 nan 8.280 nan 0.000 0.545 363 D N -1.463 118.870 120.400 -0.112 0.000 2.650 363 D HA 0.107 4.747 4.640 -0.001 0.000 0.255 363 D C 0.936 177.166 176.300 -0.116 0.000 1.135 363 D CA -0.656 53.245 54.000 -0.164 0.000 1.099 363 D CB 1.088 41.846 40.800 -0.070 0.000 1.273 363 D HN 0.689 nan 8.370 nan 0.000 0.628 364 E N -0.622 119.342 120.200 -0.394 0.000 2.482 364 E HA -0.035 4.315 4.350 -0.001 0.000 0.196 364 E C 0.741 177.097 176.600 -0.407 0.000 1.047 364 E CA 0.553 56.694 56.400 -0.432 0.000 0.869 364 E CB -0.418 28.950 29.700 -0.552 0.000 0.836 364 E HN 0.530 nan 8.360 nan 0.000 0.520 365 F N 0.897 120.885 119.950 0.062 0.000 2.500 365 F HA 0.325 4.851 4.527 -0.001 0.000 0.285 365 F C 1.494 177.329 175.800 0.058 0.000 1.088 365 F CA -0.254 57.780 58.000 0.058 0.000 1.432 365 F CB 0.365 39.402 39.000 0.062 0.000 1.131 365 F HN -0.248 nan 8.300 nan 0.000 0.582 366 R N -0.470 120.165 120.500 0.225 0.000 2.795 366 R HA 0.588 4.928 4.340 -0.001 0.000 0.275 366 R C -0.972 175.392 176.300 0.106 0.000 0.981 366 R CA -0.541 55.651 56.100 0.153 0.000 0.917 366 R CB 2.283 32.680 30.300 0.162 0.000 1.202 366 R HN -0.133 nan 8.270 nan 0.000 0.469 367 T N -0.117 114.479 114.554 0.069 0.000 2.896 367 T HA 0.616 4.965 4.350 -0.001 0.000 0.297 367 T C -0.941 173.786 174.700 0.044 0.000 1.108 367 T CA -0.436 61.697 62.100 0.056 0.000 1.004 367 T CB 1.561 70.376 68.868 -0.088 0.000 1.159 367 T HN 0.667 nan 8.240 nan 0.000 0.499 368 A N 1.711 124.519 122.820 -0.021 0.000 2.425 368 A HA 0.730 5.049 4.320 -0.001 0.000 0.242 368 A C 0.350 177.883 177.584 -0.084 0.000 1.077 368 A CA 0.113 52.020 52.037 -0.218 0.000 0.781 368 A CB -0.314 18.243 19.000 -0.738 0.000 1.020 368 A HN 1.383 nan 8.150 nan 0.000 0.494 369 A N 0.744 123.611 122.820 0.079 0.000 2.475 369 A HA 0.653 4.972 4.320 -0.001 0.000 0.301 369 A C -1.122 176.560 177.584 0.164 0.000 1.059 369 A CA -0.438 51.665 52.037 0.110 0.000 0.710 369 A CB 1.646 20.680 19.000 0.057 0.000 1.288 369 A HN 1.299 nan 8.150 nan 0.000 0.408 370 V N 2.049 122.029 119.914 0.110 0.000 2.409 370 V HA 0.507 4.627 4.120 -0.001 0.000 0.290 370 V C -0.462 175.624 176.094 -0.012 0.000 1.017 370 V CA -0.255 62.058 62.300 0.022 0.000 0.841 370 V CB 1.038 32.900 31.823 0.065 0.000 1.003 370 V HN 0.979 nan 8.190 nan 0.000 0.426 371 E N 2.263 122.395 120.200 -0.112 0.000 2.317 371 E HA 0.873 5.223 4.350 -0.001 0.000 0.270 371 E C -0.002 176.404 176.600 -0.323 0.000 0.885 371 E CA -0.557 55.773 56.400 -0.116 0.000 0.760 371 E CB 2.798 32.531 29.700 0.054 0.000 1.227 371 E HN 0.900 nan 8.360 nan 0.000 0.434 372 G N 1.483 109.963 108.800 -0.533 0.000 2.349 372 G HA2 0.411 4.370 3.960 -0.001 0.000 0.294 372 G HA3 0.411 4.370 3.960 -0.001 0.000 0.294 372 G C -2.945 171.703 174.900 -0.419 0.000 1.380 372 G CA -0.805 43.773 45.100 -0.870 0.000 0.811 372 G HN 0.375 nan 8.290 nan 0.000 0.519 373 P HA 0.786 nan 4.420 nan 0.000 0.283 373 P C -1.492 175.487 177.300 -0.535 0.000 1.271 373 P CA -0.597 62.321 63.100 -0.303 0.000 0.841 373 P CB 1.223 33.003 31.700 0.133 0.000 1.122 374 F N -1.207 118.747 119.950 0.007 0.000 2.551 374 F HA 0.300 4.826 4.527 -0.001 0.000 0.316 374 F C 0.066 175.891 175.800 0.042 0.000 1.089 374 F CA -1.122 56.901 58.000 0.037 0.000 0.915 374 F CB 1.916 40.964 39.000 0.079 0.000 1.186 374 F HN -0.079 nan 8.300 nan 0.000 0.456 375 V N 2.095 122.130 119.914 0.201 0.000 2.508 375 V HA 0.374 4.493 4.120 -0.001 0.000 0.281 375 V C -0.201 175.951 176.094 0.096 0.000 1.041 375 V CA 0.058 62.430 62.300 0.121 0.000 1.016 375 V CB 0.736 32.608 31.823 0.082 0.000 0.984 375 V HN 0.826 nan 8.190 nan 0.000 0.478 376 T N 6.394 120.993 114.554 0.075 0.000 3.031 376 T HA 0.514 4.863 4.350 -0.001 0.000 0.305 376 T C -0.504 174.217 174.700 0.036 0.000 0.985 376 T CA -0.435 61.689 62.100 0.040 0.000 1.008 376 T CB 1.090 69.979 68.868 0.034 0.000 1.005 376 T HN 0.331 nan 8.240 nan 0.000 0.444 377 L N 2.856 124.091 121.223 0.021 0.000 2.357 377 L HA 0.410 4.749 4.340 -0.001 0.000 0.273 377 L C -0.103 176.777 176.870 0.016 0.000 1.080 377 L CA -0.489 54.363 54.840 0.020 0.000 0.803 377 L CB 0.520 42.588 42.059 0.014 0.000 1.174 377 L HN 0.731 nan 8.230 nan 0.000 0.443 378 D N 3.144 123.556 120.400 0.019 0.000 2.956 378 D HA -0.205 4.434 4.640 -0.001 0.000 0.240 378 D C 0.670 176.984 176.300 0.023 0.000 1.141 378 D CA 0.640 54.651 54.000 0.018 0.000 0.820 378 D CB -0.367 40.438 40.800 0.009 0.000 0.988 378 D HN 0.606 nan 8.370 nan 0.000 0.417 379 M N -0.262 119.357 119.600 0.032 0.000 2.357 379 M HA -0.083 4.396 4.480 -0.001 0.000 0.266 379 M C 1.829 178.156 176.300 0.044 0.000 1.095 379 M CA 0.999 56.323 55.300 0.040 0.000 1.156 379 M CB 0.054 32.685 32.600 0.051 0.000 1.365 379 M HN -0.047 nan 8.290 nan 0.000 0.447 380 E N 0.971 121.195 120.200 0.040 0.000 2.265 380 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 380 E C 1.217 177.839 176.600 0.036 0.000 0.996 380 E CA 1.121 57.544 56.400 0.039 0.000 0.832 380 E CB -0.233 29.485 29.700 0.030 0.000 0.756 380 E HN 0.406 nan 8.360 nan 0.000 0.491 381 D N -0.844 119.574 120.400 0.031 0.000 2.144 381 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 381 D C 1.356 177.683 176.300 0.045 0.000 0.984 381 D CA 0.895 54.912 54.000 0.028 0.000 0.834 381 D CB -0.224 40.586 40.800 0.017 0.000 0.955 381 D HN 0.242 nan 8.370 nan 0.000 0.465 382 c N 0.833 119.466 118.600 0.054 0.000 2.400 382 c HA 0.048 4.618 4.570 -0.001 0.000 0.291 382 c C 1.640 175.796 174.090 0.109 0.000 1.372 382 c CA 0.299 56.673 56.329 0.076 0.000 1.800 382 c CB -1.564 40.997 42.510 0.085 0.000 1.869 382 c HN 0.281 nan 8.230 nan 0.000 0.533 383 G N -1.525 107.338 108.800 0.105 0.000 2.415 383 G HA2 0.401 4.361 3.960 -0.001 0.000 0.269 383 G HA3 0.401 4.361 3.960 -0.001 0.000 0.269 383 G C -0.872 174.129 174.900 0.169 0.000 1.209 383 G CA -0.107 45.075 45.100 0.138 0.000 0.835 383 G HN 0.419 nan 8.290 nan 0.000 0.534 384 Y N 2.494 122.847 120.300 0.088 0.000 2.304 384 Y HA 0.358 4.908 4.550 -0.001 0.000 0.328 384 Y C 0.302 176.244 175.900 0.069 0.000 1.123 384 Y CA -0.764 57.394 58.100 0.097 0.000 1.218 384 Y CB 0.754 39.295 38.460 0.134 0.000 1.207 384 Y HN 0.469 nan 8.280 nan 0.000 0.495 446 S N -0.794 114.758 115.700 -0.248 0.000 2.671 446 S HA 0.237 4.706 4.470 -0.001 0.000 0.220 446 S C 0.363 174.668 174.600 -0.492 0.000 0.951 446 S CA -0.050 57.918 58.200 -0.386 0.000 0.932 446 S CB -0.452 62.473 63.200 -0.458 0.000 0.777 446 S HN 0.413 nan 8.310 nan 0.000 0.508 447 F N 2.210 122.182 119.950 0.037 0.000 2.837 447 F HA 0.345 4.871 4.527 -0.001 0.000 0.298 447 F C 0.939 176.761 175.800 0.038 0.000 1.161 447 F CA -1.042 56.984 58.000 0.044 0.000 1.353 447 F CB -0.101 38.931 39.000 0.054 0.000 0.951 447 F HN 0.091 nan 8.300 nan 0.000 0.508 448 V N 0.000 119.984 119.914 0.116 0.000 2.409 448 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 448 V CA 0.000 62.349 62.300 0.082 0.000 1.235 448 V CB 0.000 31.846 31.823 0.038 0.000 1.184 448 V HN 0.000 nan 8.190 nan 0.000 0.556