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 3duy_1_C DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAGXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE XXXXSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN 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 0.000 176.660 176.600 0.100 0.000 1.382 1 E CA 0.000 56.448 56.400 0.080 0.000 0.976 1 E CB 0.000 29.748 29.700 0.080 0.000 0.812 2 M N 1.008 120.657 119.600 0.083 0.000 2.367 2 M HA 0.182 4.664 4.480 0.003 0.000 0.256 2 M C 0.416 176.748 176.300 0.054 0.000 1.091 2 M CA 0.188 55.541 55.300 0.088 0.000 1.049 2 M CB 1.317 33.977 32.600 0.100 0.000 1.406 2 M HN -0.189 nan 8.290 nan 0.000 0.498 3 V N 2.599 122.534 119.914 0.035 0.000 2.673 3 V HA -0.101 4.021 4.120 0.003 0.000 0.303 3 V C 0.904 176.987 176.094 -0.019 0.000 1.046 3 V CA 0.850 63.155 62.300 0.008 0.000 1.126 3 V CB 0.336 32.155 31.823 -0.006 0.000 0.934 3 V HN 0.546 nan 8.190 nan 0.000 0.487 4 D N 2.564 122.948 120.400 -0.026 0.000 3.041 4 D HA -0.166 4.476 4.640 0.003 0.000 0.220 4 D C 1.014 177.265 176.300 -0.081 0.000 1.157 4 D CA 1.055 55.025 54.000 -0.051 0.000 0.876 4 D CB -0.427 40.337 40.800 -0.062 0.000 1.107 4 D HN 0.952 nan 8.370 nan 0.000 0.422 5 N N 0.386 119.052 118.700 -0.057 0.000 2.461 5 N HA -0.018 4.724 4.740 0.003 0.000 0.188 5 N C 0.598 176.080 175.510 -0.047 0.000 1.134 5 N CA 0.265 53.273 53.050 -0.069 0.000 0.878 5 N CB -0.013 38.489 38.487 0.025 0.000 0.972 5 N HN 0.362 nan 8.380 nan 0.000 0.456 6 L N 0.173 121.364 121.223 -0.052 0.000 2.331 6 L HA 0.547 4.889 4.340 0.003 0.000 0.275 6 L C 0.364 177.144 176.870 -0.150 0.000 1.022 6 L CA -0.836 53.959 54.840 -0.075 0.000 0.812 6 L CB 1.633 43.692 42.059 0.000 0.000 1.257 6 L HN -0.054 nan 8.230 nan 0.000 0.435 7 R N 0.575 120.830 120.500 -0.409 0.000 2.855 7 R HA 0.891 5.233 4.340 0.003 0.000 0.266 7 R C -0.743 175.085 176.300 -0.787 0.000 1.034 7 R CA -0.987 54.793 56.100 -0.532 0.000 0.944 7 R CB 2.385 32.359 30.300 -0.543 0.000 1.219 7 R HN 0.806 nan 8.270 nan 0.000 0.474 8 G N 0.556 109.071 108.800 -0.474 0.000 2.466 8 G HA2 0.278 4.239 3.960 0.003 0.000 0.291 8 G HA3 0.278 4.239 3.960 0.003 0.000 0.291 8 G C -1.768 173.056 174.900 -0.127 0.000 1.460 8 G CA -0.846 44.075 45.100 -0.298 0.000 0.791 8 G HN 0.256 nan 8.290 nan 0.000 0.505 9 K N 0.393 120.779 120.400 -0.024 0.000 2.156 9 K HA 0.607 4.929 4.320 0.003 0.000 0.254 9 K C 0.341 176.886 176.600 -0.092 0.000 0.950 9 K CA -0.567 55.696 56.287 -0.041 0.000 0.849 9 K CB 1.989 34.495 32.500 0.010 0.000 1.100 9 K HN 0.488 nan 8.250 nan 0.000 0.434 10 S N 0.678 116.333 115.700 -0.076 0.000 2.558 10 S HA 0.136 4.607 4.470 0.003 0.000 0.293 10 S C 1.189 175.772 174.600 -0.028 0.000 1.292 10 S CA 1.285 59.449 58.200 -0.059 0.000 1.063 10 S CB -0.296 62.895 63.200 -0.015 0.000 0.831 10 S HN 0.863 nan 8.310 nan 0.000 0.499 11 G N 3.848 112.641 108.800 -0.012 0.000 2.189 11 G HA2 -0.251 3.711 3.960 0.003 0.000 0.267 11 G HA3 -0.251 3.711 3.960 0.003 0.000 0.267 11 G C 0.369 175.287 174.900 0.030 0.000 0.975 11 G CA 0.773 45.884 45.100 0.018 0.000 0.644 11 G HN 0.759 nan 8.290 nan 0.000 0.537 12 Q N -0.595 119.224 119.800 0.031 0.000 2.118 12 Q HA 0.470 4.812 4.340 0.003 0.000 0.219 12 Q C 0.935 177.079 176.000 0.240 0.000 0.794 12 Q CA 0.200 56.077 55.803 0.122 0.000 1.035 12 Q CB 1.636 30.426 28.738 0.087 0.000 1.177 12 Q HN 1.680 nan 8.270 nan 0.000 0.478 13 G N 0.825 109.664 108.800 0.065 0.000 2.663 13 G HA2 -0.225 3.737 3.960 0.003 0.000 0.686 13 G HA3 -0.225 3.737 3.960 0.003 0.000 0.686 13 G C -1.370 173.481 174.900 -0.081 0.000 1.246 13 G CA -0.982 44.135 45.100 0.028 0.000 0.795 13 G HN 0.128 nan 8.290 nan 0.000 0.627 14 Y N 0.221 120.497 120.300 -0.041 0.000 2.360 14 Y HA 0.677 5.229 4.550 0.003 0.000 0.337 14 Y C 0.674 176.527 175.900 -0.080 0.000 1.039 14 Y CA -0.290 57.758 58.100 -0.088 0.000 1.109 14 Y CB 1.746 40.148 38.460 -0.097 0.000 1.201 14 Y HN 0.792 nan 8.280 nan 0.000 0.458 15 Y N 0.311 120.651 120.300 0.066 0.000 2.536 15 Y HA 0.830 5.382 4.550 0.003 0.000 0.347 15 Y C -1.550 174.375 175.900 0.041 0.000 1.000 15 Y CA -1.727 56.379 58.100 0.009 0.000 1.051 15 Y CB 0.936 39.432 38.460 0.061 0.000 1.259 15 Y HN 0.426 nan 8.280 nan 0.000 0.468 16 V N 1.691 121.728 119.914 0.205 0.000 2.864 16 V HA 0.420 4.542 4.120 0.003 0.000 0.314 16 V C -0.772 175.439 176.094 0.196 0.000 1.073 16 V CA -0.872 61.510 62.300 0.136 0.000 0.956 16 V CB 1.829 33.672 31.823 0.034 0.000 1.023 16 V HN 0.989 nan 8.190 nan 0.000 0.435 17 E N 4.944 125.258 120.200 0.190 0.000 2.313 17 E HA 0.519 4.871 4.350 0.003 0.000 0.276 17 E C -0.870 175.784 176.600 0.090 0.000 1.031 17 E CA -0.324 56.177 56.400 0.169 0.000 0.857 17 E CB 0.996 30.821 29.700 0.208 0.000 1.040 17 E HN 0.685 nan 8.360 nan 0.000 0.408 18 M N 1.907 121.544 119.600 0.062 0.000 2.631 18 M HA 0.350 4.832 4.480 0.003 0.000 0.288 18 M C -0.687 175.633 176.300 0.034 0.000 1.260 18 M CA -0.976 54.336 55.300 0.020 0.000 0.842 18 M CB 2.485 35.072 32.600 -0.022 0.000 1.743 18 M HN 0.555 nan 8.290 nan 0.000 0.461 19 T N -0.397 114.173 114.554 0.027 0.000 2.876 19 T HA 0.812 5.164 4.350 0.003 0.000 0.289 19 T C -0.702 174.023 174.700 0.042 0.000 1.014 19 T CA -0.797 61.323 62.100 0.033 0.000 0.986 19 T CB 1.528 70.413 68.868 0.028 0.000 1.021 19 T HN 0.676 nan 8.240 nan 0.000 0.458 20 V N -0.901 119.030 119.914 0.028 0.000 2.735 20 V HA 1.002 5.123 4.120 0.003 0.000 0.310 20 V C 0.480 176.630 176.094 0.093 0.000 1.061 20 V CA 0.073 62.382 62.300 0.014 0.000 0.913 20 V CB 0.601 32.300 31.823 -0.207 0.000 1.005 20 V HN 2.010 nan 8.190 nan 0.000 0.428 21 G N 3.017 111.899 108.800 0.137 0.000 2.756 21 G HA2 0.141 4.103 3.960 0.003 0.000 0.678 21 G HA3 0.141 4.103 3.960 0.003 0.000 0.678 21 G C -0.451 174.524 174.900 0.124 0.000 1.349 21 G CA -0.334 44.880 45.100 0.190 0.000 0.847 21 G HN 1.869 nan 8.290 nan 0.000 0.548 22 S N 2.324 118.092 115.700 0.113 0.000 2.707 22 S HA 0.721 5.193 4.470 0.003 0.000 0.303 22 S C -2.203 172.434 174.600 0.061 0.000 1.132 22 S CA -0.735 57.510 58.200 0.075 0.000 1.046 22 S CB 2.670 65.910 63.200 0.067 0.000 1.004 22 S HN 0.822 nan 8.310 nan 0.000 0.483 23 P HA 0.305 nan 4.420 nan 0.000 0.272 23 P C -2.924 174.406 177.300 0.049 0.000 1.240 23 P CA -1.689 61.434 63.100 0.039 0.000 0.791 23 P CB -0.843 30.871 31.700 0.024 0.000 0.978 24 P HA 0.107 nan 4.420 nan 0.000 0.263 24 P C -0.511 176.815 177.300 0.044 0.000 1.195 24 P CA 0.595 63.722 63.100 0.046 0.000 0.762 24 P CB 0.092 31.810 31.700 0.031 0.000 0.799 25 Q N 1.659 121.496 119.800 0.061 0.000 2.314 25 Q HA 0.319 4.660 4.340 0.003 0.000 0.259 25 Q C -0.223 175.802 176.000 0.040 0.000 0.951 25 Q CA -0.424 55.412 55.803 0.054 0.000 0.909 25 Q CB 1.003 29.802 28.738 0.102 0.000 1.236 25 Q HN 0.341 nan 8.270 nan 0.000 0.444 26 T N 3.864 118.434 114.554 0.027 0.000 2.817 26 T HA 0.521 4.872 4.350 0.003 0.000 0.293 26 T C -0.254 174.464 174.700 0.031 0.000 0.964 26 T CA -0.218 61.900 62.100 0.030 0.000 1.085 26 T CB 0.284 69.169 68.868 0.028 0.000 0.921 26 T HN 0.333 nan 8.240 nan 0.000 0.502 27 L N 3.209 124.457 121.223 0.042 0.000 2.434 27 L HA 0.494 4.836 4.340 0.003 0.000 0.260 27 L C -0.489 176.422 176.870 0.068 0.000 0.983 27 L CA -1.272 53.595 54.840 0.046 0.000 0.820 27 L CB 2.164 44.249 42.059 0.044 0.000 1.361 27 L HN 0.435 nan 8.230 nan 0.000 0.410 28 N N 2.756 121.486 118.700 0.051 0.000 2.434 28 N HA 0.509 5.251 4.740 0.003 0.000 0.272 28 N C -1.021 174.565 175.510 0.126 0.000 1.040 28 N CA -0.316 52.772 53.050 0.063 0.000 0.956 28 N CB 1.818 40.178 38.487 -0.212 0.000 1.108 28 N HN 0.299 nan 8.380 nan 0.000 0.481 29 I N 2.625 123.292 120.570 0.162 0.000 2.418 29 I HA 0.252 4.423 4.170 0.003 0.000 0.287 29 I C 0.167 176.294 176.117 0.018 0.000 1.008 29 I CA -0.839 60.529 61.300 0.114 0.000 1.104 29 I CB 1.482 39.547 38.000 0.108 0.000 1.264 29 I HN 0.318 nan 8.210 nan 0.000 0.438 30 L N 7.982 129.075 121.223 -0.217 0.000 2.455 30 L HA 0.186 4.528 4.340 0.003 0.000 0.272 30 L C 0.194 176.916 176.870 -0.247 0.000 1.174 30 L CA -0.086 54.492 54.840 -0.436 0.000 0.869 30 L CB 0.853 42.233 42.059 -1.133 0.000 1.130 30 L HN 0.472 nan 8.230 nan 0.000 0.474 31 V N 1.687 121.498 119.914 -0.173 0.000 2.368 31 V HA 0.422 4.544 4.120 0.003 0.000 0.266 31 V C -0.509 175.489 176.094 -0.160 0.000 1.045 31 V CA -0.497 61.703 62.300 -0.168 0.000 0.899 31 V CB 1.021 32.753 31.823 -0.152 0.000 1.006 31 V HN 0.829 nan 8.190 nan 0.000 0.470 32 D N 3.756 124.067 120.400 -0.149 0.000 2.420 32 D HA 0.348 4.990 4.640 0.003 0.000 0.255 32 D C 1.208 177.478 176.300 -0.050 0.000 1.185 32 D CA 0.207 54.154 54.000 -0.087 0.000 0.904 32 D CB 1.780 42.544 40.800 -0.060 0.000 1.102 32 D HN 0.793 nan 8.370 nan 0.000 0.534 33 T N -0.276 114.249 114.554 -0.049 0.000 3.160 33 T HA 0.093 4.444 4.350 0.003 0.000 0.257 33 T C 1.619 176.443 174.700 0.207 0.000 1.147 33 T CA 0.293 62.415 62.100 0.038 0.000 1.064 33 T CB 0.203 68.991 68.868 -0.133 0.000 0.949 33 T HN 0.300 nan 8.240 nan 0.000 0.526 34 G N 0.866 109.761 108.800 0.158 0.000 3.141 34 G HA2 0.423 4.384 3.960 0.003 0.000 0.218 34 G HA3 0.423 4.384 3.960 0.003 0.000 0.218 34 G C 0.357 175.381 174.900 0.208 0.000 1.170 34 G CA 0.141 45.380 45.100 0.230 0.000 0.769 34 G HN 0.785 nan 8.290 nan 0.000 0.546 35 S N -2.160 113.616 115.700 0.127 0.000 2.688 35 S HA 0.648 5.120 4.470 0.003 0.000 0.275 35 S C -0.073 174.553 174.600 0.044 0.000 1.175 35 S CA -0.194 58.059 58.200 0.089 0.000 0.818 35 S CB 1.717 65.084 63.200 0.279 0.000 1.157 35 S HN -0.063 nan 8.310 nan 0.000 0.482 36 S N 0.053 115.779 115.700 0.044 0.000 2.893 36 S HA 0.382 4.854 4.470 0.003 0.000 0.258 36 S C -0.607 174.068 174.600 0.124 0.000 1.034 36 S CA -0.433 57.797 58.200 0.050 0.000 1.167 36 S CB -0.303 62.896 63.200 -0.001 0.000 1.137 36 S HN 0.677 nan 8.310 nan 0.000 0.650 37 N N 1.294 120.104 118.700 0.182 0.000 2.430 37 N HA 0.458 5.200 4.740 0.003 0.000 0.292 37 N C -1.255 174.465 175.510 0.349 0.000 1.051 37 N CA -0.384 52.825 53.050 0.265 0.000 0.917 37 N CB 0.977 39.650 38.487 0.310 0.000 1.164 37 N HN 0.279 nan 8.380 nan 0.000 0.484 38 F N 2.080 122.113 119.950 0.138 0.000 2.405 38 F HA 0.663 5.192 4.527 0.003 0.000 0.355 38 F C -0.339 175.482 175.800 0.035 0.000 1.121 38 F CA -0.613 57.425 58.000 0.063 0.000 1.112 38 F CB 0.394 39.421 39.000 0.045 0.000 1.126 38 F HN 0.460 nan 8.300 nan 0.000 0.481 39 A N 5.643 128.313 122.820 -0.249 0.000 2.549 39 A HA 0.737 5.059 4.320 0.003 0.000 0.297 39 A C -1.536 175.773 177.584 -0.458 0.000 1.061 39 A CA -0.523 51.218 52.037 -0.494 0.000 0.690 39 A CB 1.710 20.270 19.000 -0.733 0.000 1.287 39 A HN 1.006 nan 8.150 nan 0.000 0.402 40 V N -0.664 119.001 119.914 -0.415 0.000 2.925 40 V HA 0.918 5.039 4.120 0.003 0.000 0.311 40 V C 0.387 176.476 176.094 -0.008 0.000 1.104 40 V CA -0.252 61.951 62.300 -0.161 0.000 0.954 40 V CB 1.239 32.915 31.823 -0.245 0.000 1.022 40 V HN 1.856 nan 8.190 nan 0.000 0.427 41 G N 1.695 110.594 108.800 0.165 0.000 2.265 41 G HA2 0.506 4.467 3.960 0.003 0.000 0.240 41 G HA3 0.506 4.467 3.960 0.003 0.000 0.240 41 G C 0.546 175.515 174.900 0.115 0.000 1.270 41 G CA 0.226 45.395 45.100 0.116 0.000 0.901 41 G HN 2.025 nan 8.290 nan 0.000 0.507 42 A N 1.332 124.170 122.820 0.030 0.000 2.624 42 A HA 0.784 5.106 4.320 0.003 0.000 0.287 42 A C 0.666 178.126 177.584 -0.207 0.000 1.087 42 A CA 0.799 52.873 52.037 0.061 0.000 0.964 42 A CB 0.136 19.165 19.000 0.048 0.000 1.231 42 A HN 1.917 nan 8.150 nan 0.000 0.551 43 A N -0.045 122.442 122.820 -0.556 0.000 2.606 43 A HA 0.766 5.088 4.320 0.003 0.000 0.293 43 A C -3.310 173.677 177.584 -0.995 0.000 1.082 43 A CA -1.433 50.122 52.037 -0.804 0.000 0.685 43 A CB 0.501 19.311 19.000 -0.317 0.000 1.284 43 A HN 0.007 nan 8.150 nan 0.000 0.408 44 P HA 0.265 nan 4.420 nan 0.000 0.266 44 P C -0.804 176.375 177.300 -0.201 0.000 1.195 44 P CA 0.661 63.517 63.100 -0.405 0.000 0.768 44 P CB 0.195 31.782 31.700 -0.189 0.000 0.838 45 H N 2.787 121.708 119.070 -0.249 0.000 3.038 45 H HA 0.199 4.756 4.556 0.003 0.000 0.362 45 H C -2.207 172.979 175.328 -0.237 0.000 1.167 45 H CA -1.747 54.152 56.048 -0.249 0.000 1.197 45 H CB 2.046 31.622 29.762 -0.309 0.000 1.840 45 H HN 0.132 nan 8.280 nan 0.000 0.540 46 P HA -0.055 nan 4.420 nan 0.000 0.219 46 P C 0.915 178.228 177.300 0.021 0.000 1.146 46 P CA 1.355 64.266 63.100 -0.315 0.000 0.808 46 P CB 0.006 31.363 31.700 -0.572 0.000 0.779 47 F N -2.114 117.911 119.950 0.126 0.000 2.727 47 F HA 0.184 4.713 4.527 0.003 0.000 0.302 47 F C 0.927 176.515 175.800 -0.352 0.000 1.097 47 F CA -0.619 57.325 58.000 -0.094 0.000 1.330 47 F CB 0.291 39.281 39.000 -0.017 0.000 1.084 47 F HN -0.225 nan 8.300 nan 0.000 0.578 48 L N -0.000 121.135 121.223 -0.147 0.000 2.289 48 L HA 0.249 4.591 4.340 0.003 0.000 0.285 48 L C 0.598 177.347 176.870 -0.202 0.000 1.049 48 L CA -0.352 54.316 54.840 -0.288 0.000 0.804 48 L CB 1.330 43.206 42.059 -0.305 0.000 1.195 48 L HN 0.134 nan 8.230 nan 0.000 0.428 49 H N 2.159 121.195 119.070 -0.057 0.000 2.547 49 H HA 0.131 4.689 4.556 0.003 0.000 0.272 49 H C 0.073 175.384 175.328 -0.028 0.000 0.971 49 H CA 0.050 56.078 56.048 -0.033 0.000 1.245 49 H CB 0.464 30.193 29.762 -0.054 0.000 1.440 49 H HN 0.492 nan 8.280 nan 0.000 0.540 50 R N -0.581 119.963 120.500 0.073 0.000 2.752 50 R HA 0.375 4.717 4.340 0.003 0.000 0.271 50 R C -1.866 174.471 176.300 0.063 0.000 1.026 50 R CA -1.076 55.021 56.100 -0.005 0.000 0.901 50 R CB 1.547 31.822 30.300 -0.041 0.000 1.243 50 R HN 0.085 nan 8.270 nan 0.000 0.463 51 Y N -2.242 118.039 120.300 -0.031 0.000 2.725 51 Y HA 0.495 5.046 4.550 0.003 0.000 0.333 51 Y C -1.689 174.244 175.900 0.055 0.000 1.242 51 Y CA -1.692 56.397 58.100 -0.018 0.000 1.059 51 Y CB 0.620 39.043 38.460 -0.061 0.000 1.306 51 Y HN 0.593 nan 8.280 nan 0.000 0.454 52 Y N 2.681 123.064 120.300 0.139 0.000 2.402 52 Y HA 0.375 4.927 4.550 0.003 0.000 0.333 52 Y C -0.604 175.335 175.900 0.065 0.000 1.076 52 Y CA -0.766 57.353 58.100 0.032 0.000 1.299 52 Y CB 0.893 39.351 38.460 -0.004 0.000 1.197 52 Y HN 0.668 nan 8.280 nan 0.000 0.517 53 Q N 7.064 126.717 119.800 -0.245 0.000 2.462 53 Q HA 0.294 4.636 4.340 0.003 0.000 0.247 53 Q C 0.815 176.458 176.000 -0.595 0.000 1.044 53 Q CA -0.466 55.131 55.803 -0.343 0.000 0.803 53 Q CB 1.175 29.789 28.738 -0.205 0.000 1.190 53 Q HN 0.803 nan 8.270 nan 0.000 0.507 54 R N 1.058 121.045 120.500 -0.856 0.000 2.120 54 R HA -0.179 4.162 4.340 0.003 0.000 0.234 54 R C 2.081 178.060 176.300 -0.534 0.000 1.123 54 R CA 1.343 56.848 56.100 -0.992 0.000 0.975 54 R CB 0.170 29.662 30.300 -1.346 0.000 0.866 54 R HN 0.603 nan 8.270 nan 0.000 0.446 55 Q N 0.792 120.384 119.800 -0.345 0.000 2.297 55 Q HA -0.103 4.238 4.340 0.003 0.000 0.204 55 Q C 1.516 177.452 176.000 -0.107 0.000 0.962 55 Q CA 1.285 56.983 55.803 -0.176 0.000 0.879 55 Q CB -0.040 28.623 28.738 -0.124 0.000 0.947 55 Q HN 0.416 nan 8.270 nan 0.000 0.462 56 L N 1.088 122.238 121.223 -0.123 0.000 2.592 56 L HA 0.224 4.565 4.340 0.003 0.000 0.227 56 L C 0.866 177.725 176.870 -0.018 0.000 1.127 56 L CA -0.129 54.674 54.840 -0.062 0.000 0.884 56 L CB 0.291 42.310 42.059 -0.067 0.000 1.065 56 L HN 0.007 nan 8.230 nan 0.000 0.457 57 S N -0.576 115.118 115.700 -0.009 0.000 2.456 57 S HA 0.219 4.691 4.470 0.003 0.000 0.316 57 S C 1.096 175.761 174.600 0.108 0.000 1.089 57 S CA -0.503 57.743 58.200 0.077 0.000 1.101 57 S CB 1.430 64.725 63.200 0.159 0.000 0.995 57 S HN 0.278 nan 8.310 nan 0.000 0.468 58 S N 2.813 118.569 115.700 0.092 0.000 2.527 58 S HA -0.045 4.426 4.470 0.003 0.000 0.222 58 S C 1.342 176.002 174.600 0.100 0.000 0.985 58 S CA 0.840 59.090 58.200 0.085 0.000 0.921 58 S CB -0.560 62.673 63.200 0.056 0.000 0.772 58 S HN 0.837 nan 8.310 nan 0.000 0.529 59 T N -2.209 112.419 114.554 0.125 0.000 3.069 59 T HA 0.223 4.574 4.350 0.003 0.000 0.252 59 T C 0.289 175.077 174.700 0.146 0.000 1.053 59 T CA -0.557 61.610 62.100 0.112 0.000 0.964 59 T CB -0.701 68.226 68.868 0.099 0.000 1.005 59 T HN 0.440 nan 8.240 nan 0.000 0.532 60 Y N 3.359 123.709 120.300 0.083 0.000 2.610 60 Y HA 0.356 4.908 4.550 0.003 0.000 0.332 60 Y C 0.108 176.048 175.900 0.067 0.000 1.201 60 Y CA -0.764 57.395 58.100 0.099 0.000 1.465 60 Y CB 0.398 38.909 38.460 0.084 0.000 1.283 60 Y HN 0.048 nan 8.280 nan 0.000 0.563 61 R N 4.672 124.707 120.500 -0.775 0.000 2.561 61 R HA 0.203 4.544 4.340 0.003 0.000 0.297 61 R C -1.478 174.240 176.300 -0.971 0.000 0.969 61 R CA -1.104 54.577 56.100 -0.699 0.000 0.879 61 R CB 1.360 31.494 30.300 -0.276 0.000 1.178 61 R HN 0.641 nan 8.270 nan 0.000 0.445 62 D N 2.614 122.621 120.400 -0.655 0.000 2.304 62 D HA 0.111 4.753 4.640 0.003 0.000 0.250 62 D C 0.506 176.738 176.300 -0.113 0.000 1.107 62 D CA -0.143 53.704 54.000 -0.254 0.000 0.885 62 D CB 1.325 42.136 40.800 0.018 0.000 1.192 62 D HN 0.475 nan 8.370 nan 0.000 0.436 63 L N 3.391 124.594 121.223 -0.033 0.000 2.607 63 L HA 0.156 4.498 4.340 0.003 0.000 0.228 63 L C 0.742 177.625 176.870 0.022 0.000 1.123 63 L CA -0.237 54.600 54.840 -0.004 0.000 0.890 63 L CB 0.064 42.133 42.059 0.017 0.000 1.103 63 L HN 0.320 nan 8.230 nan 0.000 0.468 64 R N 0.733 121.256 120.500 0.038 0.000 3.641 64 R HA -0.157 4.185 4.340 0.003 0.000 0.286 64 R C -0.548 175.779 176.300 0.045 0.000 1.153 64 R CA 0.810 56.936 56.100 0.043 0.000 0.775 64 R CB -2.340 27.977 30.300 0.028 0.000 1.215 64 R HN 0.395 nan 8.270 nan 0.000 0.474 65 K N -0.728 119.706 120.400 0.057 0.000 2.426 65 K HA 0.615 4.936 4.320 0.003 0.000 0.251 65 K C 0.573 177.219 176.600 0.077 0.000 0.941 65 K CA -0.173 56.150 56.287 0.058 0.000 0.808 65 K CB 2.266 34.799 32.500 0.054 0.000 1.265 65 K HN 0.140 nan 8.250 nan 0.000 0.432 66 G N 0.316 109.160 108.800 0.073 0.000 2.502 66 G HA2 0.586 4.548 3.960 0.003 0.000 0.305 66 G HA3 0.586 4.548 3.960 0.003 0.000 0.305 66 G C -1.228 173.736 174.900 0.106 0.000 1.190 66 G CA -0.447 44.709 45.100 0.093 0.000 0.933 66 G HN 0.337 nan 8.290 nan 0.000 0.503 67 V N -0.175 119.826 119.914 0.144 0.000 3.077 67 V HA 0.680 4.801 4.120 0.003 0.000 0.299 67 V C -2.176 173.997 176.094 0.132 0.000 1.276 67 V CA -0.926 61.455 62.300 0.135 0.000 0.993 67 V CB 1.961 33.887 31.823 0.172 0.000 1.076 67 V HN 0.916 nan 8.190 nan 0.000 0.434 68 Y N 5.059 125.261 120.300 -0.164 0.000 2.406 68 Y HA 0.815 5.367 4.550 0.003 0.000 0.340 68 Y C -1.389 174.159 175.900 -0.587 0.000 0.975 68 Y CA -0.689 57.208 58.100 -0.338 0.000 1.056 68 Y CB 2.238 40.574 38.460 -0.207 0.000 1.210 68 Y HN 0.487 nan 8.280 nan 0.000 0.448 69 V N 8.726 127.620 119.914 -1.700 0.000 2.482 69 V HA 0.478 4.600 4.120 0.003 0.000 0.295 69 V C -2.522 172.507 176.094 -1.775 0.000 1.026 69 V CA -1.665 59.636 62.300 -1.664 0.000 0.856 69 V CB 1.853 32.654 31.823 -1.704 0.000 1.001 69 V HN 0.679 nan 8.190 nan 0.000 0.424 70 P HA 0.524 nan 4.420 nan 0.000 0.294 70 P C -1.616 175.261 177.300 -0.705 0.000 1.294 70 P CA -0.398 62.217 63.100 -0.808 0.000 0.827 70 P CB 1.297 32.763 31.700 -0.390 0.000 0.992 71 Y N -0.486 119.714 120.300 -0.166 0.000 2.654 71 Y HA 0.296 4.848 4.550 0.003 0.000 0.327 71 Y C 2.353 178.247 175.900 -0.011 0.000 1.122 71 Y CA -0.426 57.644 58.100 -0.049 0.000 1.227 71 Y CB 0.118 38.598 38.460 0.033 0.000 1.370 71 Y HN 0.198 nan 8.280 nan 0.000 0.528 72 T N -0.183 114.484 114.554 0.188 0.000 2.653 72 T HA -0.197 4.154 4.350 0.003 0.000 0.268 72 T C 0.045 174.806 174.700 0.102 0.000 1.035 72 T CA 1.594 63.753 62.100 0.098 0.000 1.154 72 T CB -0.236 68.672 68.868 0.066 0.000 0.862 72 T HN 0.446 nan 8.240 nan 0.000 0.441 73 Q N -0.354 119.530 119.800 0.140 0.000 2.304 73 Q HA 0.528 4.870 4.340 0.003 0.000 0.270 73 Q C -0.305 175.816 176.000 0.202 0.000 1.035 73 Q CA -0.540 55.344 55.803 0.135 0.000 0.781 73 Q CB 2.452 31.247 28.738 0.095 0.000 1.261 73 Q HN 0.483 nan 8.270 nan 0.000 0.444 74 G N 2.292 111.220 108.800 0.214 0.000 2.650 74 G HA2 -0.069 3.893 3.960 0.003 0.000 0.686 74 G HA3 -0.069 3.893 3.960 0.003 0.000 0.686 74 G C -1.273 173.813 174.900 0.310 0.000 1.205 74 G CA -0.579 44.700 45.100 0.298 0.000 0.781 74 G HN 0.643 nan 8.290 nan 0.000 0.648 75 K N -0.321 120.215 120.400 0.226 0.000 2.607 75 K HA 0.776 5.098 4.320 0.003 0.000 0.287 75 K C -0.766 175.810 176.600 -0.039 0.000 0.996 75 K CA -1.037 55.210 56.287 -0.067 0.000 0.876 75 K CB 1.928 34.360 32.500 -0.114 0.000 1.496 75 K HN 1.648 nan 8.250 nan 0.000 0.415 76 W N 0.206 121.345 121.300 -0.268 0.000 3.074 76 W HA 0.565 5.226 4.660 0.003 0.000 0.332 76 W C -1.546 174.916 176.519 -0.096 0.000 1.253 76 W CA -0.671 56.550 57.345 -0.207 0.000 1.180 76 W CB 1.017 30.209 29.460 -0.448 0.000 1.445 76 W HN 0.658 nan 8.180 nan 0.000 0.573 77 E N 0.348 120.827 120.200 0.464 0.000 2.277 77 E HA 0.727 5.079 4.350 0.003 0.000 0.266 77 E C -0.232 176.634 176.600 0.444 0.000 0.901 77 E CA -0.714 55.942 56.400 0.428 0.000 0.782 77 E CB 2.778 32.639 29.700 0.268 0.000 1.228 77 E HN 0.714 nan 8.360 nan 0.000 0.424 78 G N 0.831 109.863 108.800 0.387 0.000 2.606 78 G HA2 0.267 4.228 3.960 0.003 0.000 0.300 78 G HA3 0.267 4.228 3.960 0.003 0.000 0.300 78 G C -1.387 173.624 174.900 0.186 0.000 1.360 78 G CA -0.527 44.712 45.100 0.232 0.000 0.783 78 G HN 0.272 nan 8.290 nan 0.000 0.484 79 E N 0.416 120.697 120.200 0.136 0.000 2.151 79 E HA 0.460 4.812 4.350 0.003 0.000 0.275 79 E C -0.111 176.580 176.600 0.152 0.000 0.936 79 E CA -0.428 56.053 56.400 0.134 0.000 0.777 79 E CB 1.514 31.288 29.700 0.123 0.000 1.108 79 E HN 0.361 nan 8.360 nan 0.000 0.401 80 L N 2.139 123.447 121.223 0.142 0.000 2.417 80 L HA 0.542 4.884 4.340 0.003 0.000 0.268 80 L C 0.960 177.911 176.870 0.134 0.000 1.158 80 L CA 0.061 54.981 54.840 0.134 0.000 0.819 80 L CB 0.936 43.061 42.059 0.110 0.000 1.112 80 L HN 0.582 nan 8.230 nan 0.000 0.458 81 G N 0.536 109.416 108.800 0.133 0.000 2.548 81 G HA2 0.581 4.543 3.960 0.003 0.000 0.301 81 G HA3 0.581 4.543 3.960 0.003 0.000 0.301 81 G C -1.241 173.699 174.900 0.068 0.000 1.349 81 G CA -0.094 45.047 45.100 0.069 0.000 0.792 81 G HN 0.578 nan 8.290 nan 0.000 0.481 82 T N -2.076 112.472 114.554 -0.010 0.000 2.906 82 T HA 0.788 5.140 4.350 0.003 0.000 0.295 82 T C -1.439 173.313 174.700 0.088 0.000 1.075 82 T CA -0.608 61.524 62.100 0.055 0.000 1.005 82 T CB 2.918 71.799 68.868 0.023 0.000 1.136 82 T HN 0.705 nan 8.240 nan 0.000 0.498 83 D N -0.363 120.121 120.400 0.140 0.000 2.725 83 D HA 0.317 4.959 4.640 0.003 0.000 0.292 83 D C -1.113 175.274 176.300 0.144 0.000 1.288 83 D CA -0.644 53.459 54.000 0.170 0.000 0.784 83 D CB 1.552 42.522 40.800 0.283 0.000 1.308 83 D HN 0.698 nan 8.370 nan 0.000 0.429 84 L N 0.835 122.137 121.223 0.130 0.000 2.349 84 L HA 0.589 4.931 4.340 0.003 0.000 0.275 84 L C -0.158 176.786 176.870 0.123 0.000 1.115 84 L CA -0.658 54.247 54.840 0.108 0.000 0.820 84 L CB 1.212 43.320 42.059 0.083 0.000 1.135 84 L HN 0.091 nan 8.230 nan 0.000 0.445 85 V N 1.875 121.871 119.914 0.137 0.000 2.760 85 V HA 0.521 4.643 4.120 0.003 0.000 0.309 85 V C -0.361 175.808 176.094 0.124 0.000 1.077 85 V CA -0.418 61.975 62.300 0.155 0.000 0.910 85 V CB 2.178 34.161 31.823 0.268 0.000 1.008 85 V HN 0.849 nan 8.190 nan 0.000 0.424 86 S N 3.782 119.529 115.700 0.078 0.000 2.632 86 S HA 0.747 5.219 4.470 0.003 0.000 0.289 86 S C -0.827 173.789 174.600 0.027 0.000 1.115 86 S CA -0.589 57.644 58.200 0.056 0.000 0.889 86 S CB 1.982 65.201 63.200 0.031 0.000 1.116 86 S HN 0.558 nan 8.310 nan 0.000 0.486 87 I N 2.680 123.265 120.570 0.025 0.000 2.437 87 I HA 0.275 4.447 4.170 0.003 0.000 0.279 87 I C -2.068 174.041 176.117 -0.013 0.000 1.028 87 I CA -2.201 59.104 61.300 0.009 0.000 1.142 87 I CB 1.826 39.843 38.000 0.028 0.000 1.266 87 I HN 0.383 nan 8.210 nan 0.000 0.461 88 P HA -0.177 nan 4.420 nan 0.000 0.215 88 P C 0.627 177.749 177.300 -0.297 0.000 1.157 88 P CA 1.557 64.535 63.100 -0.204 0.000 0.874 88 P CB 0.068 31.597 31.700 -0.285 0.000 0.790 89 H N -1.035 118.053 119.070 0.031 0.000 2.579 89 H HA 0.492 5.050 4.556 0.003 0.000 0.289 89 H C 1.012 176.361 175.328 0.035 0.000 1.270 89 H CA 0.091 56.158 56.048 0.032 0.000 1.060 89 H CB -0.226 29.554 29.762 0.030 0.000 1.554 89 H HN 0.128 nan 8.280 nan 0.000 0.515 90 G N 0.976 109.829 108.800 0.088 0.000 3.166 90 G HA2 0.315 4.277 3.960 0.003 0.000 0.267 90 G HA3 0.315 4.277 3.960 0.003 0.000 0.267 90 G C -2.568 172.370 174.900 0.064 0.000 1.256 90 G CA -1.208 43.942 45.100 0.084 0.000 0.859 90 G HN -0.039 nan 8.290 nan 0.000 0.590 91 P HA 0.121 nan 4.420 nan 0.000 0.269 91 P C -0.759 176.559 177.300 0.029 0.000 1.209 91 P CA -0.157 62.971 63.100 0.046 0.000 0.776 91 P CB 0.821 32.545 31.700 0.041 0.000 0.876 92 N N 1.832 120.547 118.700 0.025 0.000 2.895 92 N HA 0.279 5.021 4.740 0.003 0.000 0.277 92 N C -0.454 175.064 175.510 0.013 0.000 1.185 92 N CA -0.305 52.754 53.050 0.015 0.000 1.106 92 N CB -0.600 37.895 38.487 0.014 0.000 1.422 92 N HN 0.221 nan 8.380 nan 0.000 0.521 93 V N -1.069 118.850 119.914 0.008 0.000 3.159 93 V HA 0.712 4.834 4.120 0.003 0.000 0.308 93 V C -0.278 175.817 176.094 0.002 0.000 1.190 93 V CA -0.850 61.449 62.300 -0.003 0.000 1.037 93 V CB 1.846 33.654 31.823 -0.025 0.000 1.060 93 V HN 0.168 nan 8.190 nan 0.000 0.437 94 T N 1.980 116.531 114.554 -0.005 0.000 2.881 94 T HA 0.752 5.104 4.350 0.003 0.000 0.290 94 T C -0.518 174.175 174.700 -0.012 0.000 1.000 94 T CA -0.335 61.770 62.100 0.009 0.000 0.978 94 T CB 1.429 70.307 68.868 0.017 0.000 0.997 94 T HN 1.548 nan 8.240 nan 0.000 0.443 95 V N 1.362 121.276 119.914 -0.000 0.000 2.914 95 V HA 0.749 4.870 4.120 0.003 0.000 0.314 95 V C -0.361 175.744 176.094 0.017 0.000 1.084 95 V CA -1.528 60.747 62.300 -0.041 0.000 0.963 95 V CB 1.922 33.651 31.823 -0.156 0.000 1.025 95 V HN 0.835 nan 8.190 nan 0.000 0.432 96 R N 2.302 122.801 120.500 -0.001 0.000 2.202 96 R HA 0.781 5.123 4.340 0.003 0.000 0.334 96 R C -0.260 176.067 176.300 0.044 0.000 1.036 96 R CA 0.357 56.479 56.100 0.037 0.000 0.878 96 R CB 0.808 31.119 30.300 0.019 0.000 1.067 96 R HN 1.245 nan 8.270 nan 0.000 0.457 97 A N 4.056 126.951 122.820 0.125 0.000 2.423 97 A HA 0.447 4.769 4.320 0.003 0.000 0.304 97 A C -1.026 176.683 177.584 0.209 0.000 1.104 97 A CA -1.085 51.059 52.037 0.178 0.000 0.757 97 A CB 1.250 20.466 19.000 0.359 0.000 1.313 97 A HN 0.776 nan 8.150 nan 0.000 0.423 98 N N 0.442 119.267 118.700 0.208 0.000 2.492 98 N HA 0.382 5.124 4.740 0.003 0.000 0.262 98 N C -0.881 174.781 175.510 0.253 0.000 1.202 98 N CA 0.667 53.833 53.050 0.194 0.000 0.926 98 N CB 0.509 39.095 38.487 0.166 0.000 1.078 98 N HN 0.512 nan 8.380 nan 0.000 0.454 99 I N 0.769 121.425 120.570 0.144 0.000 2.534 99 I HA 0.326 4.498 4.170 0.003 0.000 0.288 99 I C -0.335 175.786 176.117 0.007 0.000 1.077 99 I CA -1.052 60.237 61.300 -0.017 0.000 1.051 99 I CB 1.962 39.886 38.000 -0.125 0.000 1.234 99 I HN 0.351 nan 8.210 nan 0.000 0.425 100 A N 4.826 127.605 122.820 -0.067 0.000 2.269 100 A HA 0.766 5.088 4.320 0.003 0.000 0.302 100 A C 0.252 177.751 177.584 -0.142 0.000 1.266 100 A CA -0.412 51.608 52.037 -0.029 0.000 0.894 100 A CB 0.555 19.583 19.000 0.046 0.000 1.147 100 A HN 0.817 nan 8.150 nan 0.000 0.537 101 A N 3.999 126.823 122.820 0.007 0.000 2.343 101 A HA 0.531 4.853 4.320 0.003 0.000 0.305 101 A C 0.083 177.640 177.584 -0.044 0.000 1.308 101 A CA -0.304 51.751 52.037 0.029 0.000 0.949 101 A CB -0.432 18.634 19.000 0.109 0.000 1.148 101 A HN 0.767 nan 8.150 nan 0.000 0.545 102 I N 3.483 123.968 120.570 -0.141 0.000 2.452 102 I HA 0.074 4.246 4.170 0.003 0.000 0.287 102 I C 1.525 177.648 176.117 0.011 0.000 1.079 102 I CA 0.307 61.527 61.300 -0.133 0.000 1.387 102 I CB 1.128 38.969 38.000 -0.264 0.000 1.404 102 I HN 0.851 nan 8.210 nan 0.000 0.522 103 T N 1.347 115.938 114.554 0.063 0.000 2.969 103 T HA 0.198 4.550 4.350 0.003 0.000 0.250 103 T C 0.307 175.060 174.700 0.089 0.000 1.021 103 T CA -0.231 61.899 62.100 0.049 0.000 1.003 103 T CB 0.162 69.056 68.868 0.044 0.000 1.040 103 T HN 0.679 nan 8.240 nan 0.000 0.492 104 E N 1.081 121.371 120.200 0.150 0.000 2.383 104 E HA 0.646 4.998 4.350 0.003 0.000 0.275 104 E C -1.320 175.425 176.600 0.240 0.000 0.918 104 E CA -1.152 55.354 56.400 0.176 0.000 0.764 104 E CB 2.145 31.927 29.700 0.136 0.000 1.252 104 E HN 0.251 nan 8.360 nan 0.000 0.449 105 S N 0.861 116.714 115.700 0.255 0.000 2.588 105 S HA 0.582 5.054 4.470 0.003 0.000 0.269 105 S C -1.754 172.999 174.600 0.255 0.000 1.157 105 S CA -0.960 57.400 58.200 0.267 0.000 0.824 105 S CB 2.026 65.379 63.200 0.255 0.000 1.126 105 S HN 0.575 nan 8.310 nan 0.000 0.464 106 D N 0.308 120.855 120.400 0.244 0.000 2.616 106 D HA 0.374 5.016 4.640 0.003 0.000 0.238 106 D C -0.827 175.615 176.300 0.237 0.000 1.354 106 D CA -0.338 53.792 54.000 0.217 0.000 0.970 106 D CB 0.762 41.662 40.800 0.167 0.000 1.369 106 D HN 0.755 nan 8.370 nan 0.000 0.585 107 K N 1.985 122.532 120.400 0.245 0.000 3.088 107 K HA -0.257 4.065 4.320 0.003 0.000 0.273 107 K C 0.283 177.035 176.600 0.254 0.000 1.111 107 K CA 0.634 57.060 56.287 0.231 0.000 0.803 107 K CB -1.378 31.230 32.500 0.180 0.000 1.226 107 K HN 0.415 nan 8.250 nan 0.000 0.485 108 F N 0.351 120.343 119.950 0.070 0.000 2.289 108 F HA 0.241 4.770 4.527 0.003 0.000 0.280 108 F C 0.722 176.479 175.800 -0.072 0.000 1.045 108 F CA 0.151 58.132 58.000 -0.031 0.000 1.236 108 F CB 0.223 39.130 39.000 -0.154 0.000 1.116 108 F HN -0.051 nan 8.300 nan 0.000 0.550 109 F N 2.511 122.425 119.950 -0.059 0.000 2.518 109 F HA 0.197 4.726 4.527 0.003 0.000 0.359 109 F C 0.180 175.850 175.800 -0.216 0.000 1.118 109 F CA -0.441 57.324 58.000 -0.391 0.000 1.287 109 F CB 0.252 39.010 39.000 -0.404 0.000 1.132 109 F HN -0.215 nan 8.300 nan 0.000 0.587 110 I N 2.775 123.125 120.570 -0.367 0.000 2.377 110 I HA 0.117 4.288 4.170 0.003 0.000 0.293 110 I C -0.074 175.688 176.117 -0.591 0.000 0.987 110 I CA -0.885 60.196 61.300 -0.365 0.000 1.185 110 I CB 1.154 38.955 38.000 -0.332 0.000 1.341 110 I HN 0.504 nan 8.210 nan 0.000 0.455 111 N N 4.292 122.401 118.700 -0.984 0.000 2.440 111 N HA 0.153 4.895 4.740 0.003 0.000 0.265 111 N C 1.031 176.220 175.510 -0.534 0.000 1.239 111 N CA 1.418 53.784 53.050 -1.139 0.000 0.909 111 N CB 0.478 38.136 38.487 -1.382 0.000 1.066 111 N HN 0.885 nan 8.380 nan 0.000 0.474 112 G N 1.948 110.515 108.800 -0.388 0.000 2.136 112 G HA2 -0.303 3.659 3.960 0.003 0.000 0.242 112 G HA3 -0.303 3.659 3.960 0.003 0.000 0.242 112 G C 0.935 175.716 174.900 -0.199 0.000 0.989 112 G CA 0.826 45.798 45.100 -0.214 0.000 0.682 112 G HN 0.852 nan 8.290 nan 0.000 0.522 113 S N -0.615 114.884 115.700 -0.334 0.000 2.425 113 S HA 0.057 4.528 4.470 0.003 0.000 0.225 113 S C 1.370 175.823 174.600 -0.244 0.000 1.024 113 S CA 1.375 59.382 58.200 -0.323 0.000 0.951 113 S CB -0.248 62.500 63.200 -0.753 0.000 0.796 113 S HN 1.452 nan 8.310 nan 0.000 0.498 114 N N 0.256 118.756 118.700 -0.332 0.000 2.948 114 N HA -0.117 4.625 4.740 0.003 0.000 0.239 114 N C -0.531 174.702 175.510 -0.462 0.000 0.954 114 N CA 0.909 53.791 53.050 -0.280 0.000 0.941 114 N CB -1.311 37.084 38.487 -0.154 0.000 1.101 114 N HN 0.852 nan 8.380 nan 0.000 0.579 115 W N 0.070 121.128 121.300 -0.403 0.000 2.639 115 W HA 0.635 5.297 4.660 0.003 0.000 0.347 115 W C -0.023 176.416 176.519 -0.133 0.000 1.067 115 W CA -0.518 56.622 57.345 -0.343 0.000 1.218 115 W CB 0.525 29.829 29.460 -0.260 0.000 1.393 115 W HN -0.101 nan 8.180 nan 0.000 0.557 116 E N 1.094 121.470 120.200 0.293 0.000 2.641 116 E HA 0.330 4.681 4.350 0.003 0.000 0.224 116 E C 0.511 177.366 176.600 0.424 0.000 0.951 116 E CA 0.012 56.525 56.400 0.188 0.000 1.102 116 E CB 1.504 31.221 29.700 0.029 0.000 1.091 116 E HN 0.631 nan 8.360 nan 0.000 0.507 117 G N 0.132 109.236 108.800 0.507 0.000 2.645 117 G HA2 0.663 4.625 3.960 0.003 0.000 0.292 117 G HA3 0.663 4.625 3.960 0.003 0.000 0.292 117 G C -1.754 173.279 174.900 0.223 0.000 1.415 117 G CA -0.682 44.622 45.100 0.340 0.000 0.785 117 G HN 0.057 nan 8.290 nan 0.000 0.483 118 I N -0.434 120.239 120.570 0.173 0.000 2.619 118 I HA 0.648 4.820 4.170 0.003 0.000 0.292 118 I C -1.712 174.537 176.117 0.221 0.000 1.100 118 I CA -1.187 60.169 61.300 0.093 0.000 1.043 118 I CB 2.182 40.297 38.000 0.192 0.000 1.239 118 I HN 0.456 nan 8.210 nan 0.000 0.420 119 L N 7.768 129.036 121.223 0.075 0.000 2.301 119 L HA 0.649 4.991 4.340 0.003 0.000 0.278 119 L C 0.000 176.863 176.870 -0.012 0.000 1.022 119 L CA -0.045 54.799 54.840 0.007 0.000 0.854 119 L CB 0.990 42.893 42.059 -0.259 0.000 1.226 119 L HN 0.638 nan 8.230 nan 0.000 0.429 120 G N 5.055 113.913 108.800 0.096 0.000 2.360 120 G HA2 0.367 4.328 3.960 0.003 0.000 0.279 120 G HA3 0.367 4.328 3.960 0.003 0.000 0.279 120 G C 0.430 175.340 174.900 0.017 0.000 1.189 120 G CA -0.358 44.788 45.100 0.077 0.000 0.941 120 G HN 0.737 nan 8.290 nan 0.000 0.445 121 L N 1.994 123.189 121.223 -0.047 0.000 2.640 121 L HA 0.261 4.603 4.340 0.003 0.000 0.230 121 L C 1.924 178.786 176.870 -0.013 0.000 1.123 121 L CA -0.105 54.668 54.840 -0.111 0.000 0.900 121 L CB -0.006 41.811 42.059 -0.403 0.000 1.146 121 L HN 0.598 nan 8.230 nan 0.000 0.484 122 A N -0.760 122.030 122.820 -0.051 0.000 2.296 122 A HA 0.381 4.703 4.320 0.003 0.000 0.276 122 A C -0.658 176.719 177.584 -0.344 0.000 1.356 122 A CA -0.026 51.798 52.037 -0.354 0.000 0.825 122 A CB 0.006 18.851 19.000 -0.258 0.000 1.308 122 A HN 0.091 nan 8.150 nan 0.000 0.515 123 Y N -2.190 118.004 120.300 -0.177 0.000 2.432 123 Y HA 0.458 5.010 4.550 0.003 0.000 0.322 123 Y C 1.572 177.458 175.900 -0.024 0.000 1.246 123 Y CA 0.108 58.172 58.100 -0.060 0.000 1.268 123 Y CB 1.203 39.634 38.460 -0.049 0.000 1.276 123 Y HN 0.638 nan 8.280 nan 0.000 0.499 124 A N 0.619 123.557 122.820 0.197 0.000 2.024 124 A HA -0.228 4.093 4.320 0.003 0.000 0.220 124 A C 1.932 179.567 177.584 0.086 0.000 1.164 124 A CA 1.862 53.967 52.037 0.113 0.000 0.643 124 A CB -0.689 18.373 19.000 0.105 0.000 0.806 124 A HN 0.895 nan 8.150 nan 0.000 0.451 125 E N 0.758 121.024 120.200 0.110 0.000 2.187 125 E HA -0.203 4.148 4.350 0.003 0.000 0.199 125 E C 1.469 178.115 176.600 0.078 0.000 1.004 125 E CA 1.801 58.258 56.400 0.095 0.000 0.813 125 E CB -0.421 29.361 29.700 0.137 0.000 0.736 125 E HN 0.814 nan 8.360 nan 0.000 0.468 126 I N -2.921 117.662 120.570 0.021 0.000 3.941 126 I HA 0.485 4.657 4.170 0.003 0.000 0.335 126 I C 0.529 176.599 176.117 -0.078 0.000 1.402 126 I CA -0.404 60.854 61.300 -0.071 0.000 1.112 126 I CB 0.150 37.954 38.000 -0.326 0.000 1.043 126 I HN 0.015 nan 8.210 nan 0.000 0.395 127 A N 2.201 125.008 122.820 -0.022 0.000 2.462 127 A HA 0.506 4.828 4.320 0.003 0.000 0.243 127 A C 0.159 177.731 177.584 -0.020 0.000 1.076 127 A CA -0.185 51.848 52.037 -0.007 0.000 0.773 127 A CB 0.336 19.360 19.000 0.039 0.000 1.010 127 A HN 0.359 nan 8.150 nan 0.000 0.493 128 R N 2.340 122.816 120.500 -0.040 0.000 2.540 128 R HA 0.371 4.713 4.340 0.003 0.000 0.287 128 R C -2.063 174.241 176.300 0.008 0.000 0.980 128 R CA -2.316 53.755 56.100 -0.048 0.000 0.966 128 R CB 0.660 30.872 30.300 -0.146 0.000 1.106 128 R HN 0.533 nan 8.270 nan 0.000 0.480 129 P HA -0.079 nan 4.420 nan 0.000 0.225 129 P C -0.563 176.743 177.300 0.010 0.000 1.156 129 P CA 1.057 64.163 63.100 0.011 0.000 0.787 129 P CB 0.397 32.114 31.700 0.027 0.000 0.802 130 D N -2.197 118.213 120.400 0.018 0.000 2.692 130 D HA 0.076 4.717 4.640 0.003 0.000 0.303 130 D C -0.168 176.149 176.300 0.027 0.000 1.278 130 D CA -0.647 53.365 54.000 0.019 0.000 0.852 130 D CB -0.382 40.430 40.800 0.019 0.000 1.375 130 D HN -0.300 nan 8.370 nan 0.000 0.453 131 D N -0.827 119.590 120.400 0.028 0.000 2.363 131 D HA -0.069 4.573 4.640 0.003 0.000 0.226 131 D C 1.157 177.481 176.300 0.040 0.000 1.020 131 D CA 0.708 54.730 54.000 0.037 0.000 0.892 131 D CB -0.390 40.432 40.800 0.036 0.000 0.900 131 D HN 0.292 nan 8.370 nan 0.000 0.531 132 S N -0.660 115.061 115.700 0.035 0.000 2.528 132 S HA 0.027 4.499 4.470 0.003 0.000 0.219 132 S C 0.794 175.419 174.600 0.042 0.000 0.985 132 S CA -0.623 57.598 58.200 0.034 0.000 0.914 132 S CB -0.422 62.794 63.200 0.027 0.000 0.776 132 S HN 0.200 nan 8.310 nan 0.000 0.526 133 L N 3.345 124.599 121.223 0.051 0.000 2.363 133 L HA 0.362 4.704 4.340 0.003 0.000 0.286 133 L C 0.198 177.113 176.870 0.075 0.000 1.106 133 L CA -0.111 54.768 54.840 0.065 0.000 0.859 133 L CB 0.147 42.251 42.059 0.075 0.000 1.223 133 L HN 0.270 nan 8.230 nan 0.000 0.446 134 E N 6.775 127.016 120.200 0.069 0.000 2.415 134 E HA 0.111 4.463 4.350 0.003 0.000 0.260 134 E C -2.148 174.509 176.600 0.095 0.000 1.016 134 E CA -1.506 54.935 56.400 0.068 0.000 0.924 134 E CB 0.580 30.305 29.700 0.042 0.000 0.961 134 E HN 0.436 nan 8.360 nan 0.000 0.459 135 P HA -0.041 nan 4.420 nan 0.000 0.272 135 P C 0.020 177.403 177.300 0.139 0.000 1.230 135 P CA -0.153 63.033 63.100 0.143 0.000 0.788 135 P CB 0.392 32.166 31.700 0.123 0.000 0.949 136 F N 1.671 121.642 119.950 0.036 0.000 2.091 136 F HA -0.241 4.288 4.527 0.003 0.000 0.299 136 F C 1.964 177.736 175.800 -0.046 0.000 1.103 136 F CA 1.602 59.573 58.000 -0.049 0.000 1.228 136 F CB -0.675 38.192 39.000 -0.223 0.000 0.984 136 F HN 0.206 nan 8.300 nan 0.000 0.477 137 F N 1.271 121.164 119.950 -0.094 0.000 2.234 137 F HA -0.122 4.407 4.527 0.003 0.000 0.299 137 F C 1.966 177.662 175.800 -0.173 0.000 1.087 137 F CA 1.995 59.891 58.000 -0.174 0.000 1.340 137 F CB -0.662 38.314 39.000 -0.041 0.000 1.031 137 F HN -0.002 nan 8.300 nan 0.000 0.500 138 D N -0.868 119.549 120.400 0.027 0.000 2.117 138 D HA -0.178 4.464 4.640 0.003 0.000 0.197 138 D C 2.381 178.590 176.300 -0.153 0.000 0.987 138 D CA 1.699 55.693 54.000 -0.011 0.000 0.829 138 D CB -0.233 40.603 40.800 0.059 0.000 0.961 138 D HN 0.154 nan 8.370 nan 0.000 0.460 139 S N 0.124 115.687 115.700 -0.228 0.000 2.368 139 S HA -0.119 4.353 4.470 0.003 0.000 0.225 139 S C 1.777 176.138 174.600 -0.398 0.000 1.030 139 S CA 0.360 58.397 58.200 -0.273 0.000 0.999 139 S CB -0.305 62.734 63.200 -0.268 0.000 0.844 139 S HN 0.181 nan 8.310 nan 0.000 0.459 140 L N 2.043 122.871 121.223 -0.658 0.000 1.989 140 L HA -0.073 4.268 4.340 0.003 0.000 0.211 140 L C 2.173 178.760 176.870 -0.472 0.000 1.071 140 L CA 1.746 56.185 54.840 -0.670 0.000 0.749 140 L CB -0.768 40.719 42.059 -0.953 0.000 0.890 140 L HN 0.148 nan 8.230 nan 0.000 0.431 141 V N -0.431 119.199 119.914 -0.474 0.000 2.515 141 V HA -0.259 3.863 4.120 0.003 0.000 0.250 141 V C 2.619 178.603 176.094 -0.183 0.000 1.058 141 V CA 1.983 64.110 62.300 -0.289 0.000 1.064 141 V CB -0.685 31.030 31.823 -0.180 0.000 0.675 141 V HN 0.505 nan 8.190 nan 0.000 0.461 142 K N -0.291 120.003 120.400 -0.176 0.000 2.103 142 K HA -0.127 4.194 4.320 0.003 0.000 0.204 142 K C 2.105 178.618 176.600 -0.145 0.000 1.052 142 K CA 1.216 57.428 56.287 -0.124 0.000 0.945 142 K CB 0.036 32.478 32.500 -0.096 0.000 0.722 142 K HN 0.509 nan 8.250 nan 0.000 0.443 143 Q N -0.225 119.467 119.800 -0.180 0.000 2.408 143 Q HA 0.015 4.357 4.340 0.003 0.000 0.205 143 Q C 0.450 176.325 176.000 -0.208 0.000 0.919 143 Q CA 0.726 56.426 55.803 -0.171 0.000 0.932 143 Q CB 1.075 29.718 28.738 -0.157 0.000 1.058 143 Q HN 0.345 nan 8.270 nan 0.000 0.517 144 T N -4.088 110.325 114.554 -0.235 0.000 2.724 144 T HA 0.271 4.623 4.350 0.003 0.000 0.274 144 T C 0.057 174.584 174.700 -0.288 0.000 0.984 144 T CA -0.711 61.234 62.100 -0.258 0.000 1.024 144 T CB 0.838 69.607 68.868 -0.165 0.000 1.320 144 T HN 0.057 nan 8.240 nan 0.000 0.555 145 H N -1.150 117.889 119.070 -0.052 0.000 2.529 145 H HA 0.456 5.014 4.556 0.003 0.000 0.277 145 H C 0.235 175.547 175.328 -0.027 0.000 1.004 145 H CA -0.333 55.696 56.048 -0.031 0.000 1.167 145 H CB 0.217 29.969 29.762 -0.015 0.000 1.445 145 H HN 0.227 nan 8.280 nan 0.000 0.554 146 V N 3.687 123.618 119.914 0.028 0.000 2.509 146 V HA -0.013 4.108 4.120 0.003 0.000 0.297 146 V C -1.790 174.321 176.094 0.027 0.000 1.014 146 V CA -1.253 61.053 62.300 0.011 0.000 1.127 146 V CB 0.352 32.126 31.823 -0.081 0.000 0.925 146 V HN 0.193 nan 8.190 nan 0.000 0.480 147 P HA 0.048 nan 4.420 nan 0.000 0.269 147 P C -0.050 177.361 177.300 0.185 0.000 1.215 147 P CA -0.261 62.908 63.100 0.115 0.000 0.780 147 P CB 0.322 32.092 31.700 0.116 0.000 0.898 148 N N 2.542 121.363 118.700 0.202 0.000 3.178 148 N HA 0.205 4.946 4.740 0.003 0.000 0.300 148 N C -0.791 174.927 175.510 0.347 0.000 1.242 148 N CA -0.001 53.250 53.050 0.335 0.000 1.192 148 N CB -1.267 37.367 38.487 0.245 0.000 1.463 148 N HN 0.333 nan 8.380 nan 0.000 0.539 149 L N -1.475 119.994 121.223 0.410 0.000 2.794 149 L HA 0.723 5.065 4.340 0.003 0.000 0.261 149 L C -1.578 175.454 176.870 0.270 0.000 0.989 149 L CA -1.218 53.735 54.840 0.188 0.000 0.900 149 L CB 1.176 43.273 42.059 0.062 0.000 1.473 149 L HN -0.017 nan 8.230 nan 0.000 0.414 150 F N -0.342 119.573 119.950 -0.059 0.000 2.664 150 F HA 0.963 5.492 4.527 0.003 0.000 0.317 150 F C -0.780 174.989 175.800 -0.053 0.000 1.108 150 F CA -0.397 57.573 58.000 -0.049 0.000 0.957 150 F CB 1.590 40.482 39.000 -0.181 0.000 1.365 150 F HN 0.734 nan 8.300 nan 0.000 0.475 151 S N 1.192 116.954 115.700 0.104 0.000 2.549 151 S HA 0.842 5.314 4.470 0.003 0.000 0.280 151 S C -1.601 173.043 174.600 0.074 0.000 1.109 151 S CA -0.828 57.306 58.200 -0.110 0.000 0.905 151 S CB 1.852 64.817 63.200 -0.392 0.000 1.081 151 S HN 0.858 nan 8.310 nan 0.000 0.477 152 L N 1.881 123.104 121.223 -0.000 0.000 2.356 152 L HA 0.559 4.901 4.340 0.003 0.000 0.277 152 L C -0.397 176.537 176.870 0.107 0.000 0.996 152 L CA -0.391 54.499 54.840 0.083 0.000 0.822 152 L CB 2.030 44.145 42.059 0.093 0.000 1.256 152 L HN 0.778 nan 8.230 nan 0.000 0.413 153 Q N 4.987 124.887 119.800 0.167 0.000 2.413 153 Q HA 0.478 4.820 4.340 0.003 0.000 0.258 153 Q C -1.609 174.368 176.000 -0.040 0.000 1.037 153 Q CA -0.546 55.350 55.803 0.154 0.000 0.764 153 Q CB 1.180 30.020 28.738 0.169 0.000 1.217 153 Q HN 0.618 nan 8.270 nan 0.000 0.490 154 L N 3.495 124.637 121.223 -0.136 0.000 2.275 154 L HA 0.508 4.850 4.340 0.003 0.000 0.288 154 L C -0.593 176.204 176.870 -0.121 0.000 1.046 154 L CA -0.828 53.781 54.840 -0.386 0.000 0.805 154 L CB 1.259 42.916 42.059 -0.670 0.000 1.193 154 L HN 0.646 nan 8.230 nan 0.000 0.426 155 c N 2.753 121.362 118.600 0.015 0.000 2.351 155 c HA 0.654 5.226 4.570 0.003 0.000 0.326 155 c C 1.182 175.373 174.090 0.168 0.000 1.272 155 c CA -0.713 55.661 56.329 0.075 0.000 1.650 155 c CB 0.801 43.333 42.510 0.036 0.000 2.257 155 c HN 0.986 nan 8.230 nan 0.000 0.505 156 G N 1.517 110.381 108.800 0.106 0.000 2.485 156 G HA2 0.484 4.446 3.960 0.003 0.000 0.260 156 G HA3 0.484 4.446 3.960 0.003 0.000 0.260 156 G C 0.170 175.105 174.900 0.060 0.000 1.459 156 G CA -0.145 45.019 45.100 0.106 0.000 1.060 156 G HN 1.176 nan 8.290 nan 0.000 0.546 157 A N -0.399 122.450 122.820 0.048 0.000 2.489 157 A HA 0.581 4.903 4.320 0.003 0.000 0.289 157 A C 0.717 178.312 177.584 0.019 0.000 1.216 157 A CA 0.623 52.680 52.037 0.033 0.000 0.883 157 A CB -0.893 18.135 19.000 0.047 0.000 1.110 157 A HN 1.499 nan 8.150 nan 0.000 0.523 170 V N 0.113 119.983 119.914 -0.074 0.000 3.156 170 V HA 1.148 5.270 4.120 0.003 0.000 0.310 170 V C 0.160 176.232 176.094 -0.036 0.000 1.234 170 V CA -0.182 62.089 62.300 -0.048 0.000 1.065 170 V CB 1.485 33.259 31.823 -0.081 0.000 1.088 170 V HN 1.244 nan 8.190 nan 0.000 0.451 171 G N -1.881 106.962 108.800 0.071 0.000 2.749 171 G HA2 0.970 4.932 3.960 0.003 0.000 0.300 171 G HA3 0.970 4.932 3.960 0.003 0.000 0.300 171 G C -0.389 174.606 174.900 0.158 0.000 1.352 171 G CA -0.065 45.078 45.100 0.073 0.000 0.789 171 G HN 2.032 nan 8.290 nan 0.000 0.509 172 G N -1.652 107.184 108.800 0.060 0.000 2.325 172 G HA2 0.564 4.526 3.960 0.003 0.000 0.295 172 G HA3 0.564 4.526 3.960 0.003 0.000 0.295 172 G C -1.414 173.483 174.900 -0.006 0.000 1.274 172 G CA 0.213 45.318 45.100 0.008 0.000 0.857 172 G HN 1.274 nan 8.290 nan 0.000 0.499 173 S N -0.268 115.433 115.700 0.002 0.000 2.538 173 S HA 0.667 5.139 4.470 0.003 0.000 0.288 173 S C -0.470 174.166 174.600 0.060 0.000 1.108 173 S CA -0.484 57.735 58.200 0.032 0.000 0.971 173 S CB 1.664 64.893 63.200 0.049 0.000 1.041 173 S HN 0.778 nan 8.310 nan 0.000 0.483 174 M N 4.740 124.375 119.600 0.059 0.000 2.043 174 M HA 0.462 4.944 4.480 0.003 0.000 0.322 174 M C -1.622 174.753 176.300 0.125 0.000 0.962 174 M CA -0.688 54.662 55.300 0.083 0.000 0.927 174 M CB 0.133 32.742 32.600 0.016 0.000 1.466 174 M HN 0.431 nan 8.290 nan 0.000 0.412 175 I N 6.702 127.380 120.570 0.180 0.000 2.322 175 I HA 0.239 4.411 4.170 0.003 0.000 0.292 175 I C -0.128 176.123 176.117 0.224 0.000 1.060 175 I CA -0.263 61.149 61.300 0.187 0.000 1.309 175 I CB 0.147 38.276 38.000 0.214 0.000 1.415 175 I HN 0.724 nan 8.210 nan 0.000 0.492 176 I N 5.571 126.267 120.570 0.211 0.000 2.312 176 I HA 0.383 4.554 4.170 0.003 0.000 0.291 176 I C 1.122 177.391 176.117 0.253 0.000 1.031 176 I CA 0.116 61.584 61.300 0.281 0.000 1.293 176 I CB 1.060 39.197 38.000 0.228 0.000 1.403 176 I HN 0.867 nan 8.210 nan 0.000 0.484 177 G N 3.861 112.854 108.800 0.321 0.000 2.159 177 G HA2 -0.045 3.917 3.960 0.003 0.000 0.227 177 G HA3 -0.045 3.917 3.960 0.003 0.000 0.227 177 G C 0.188 175.196 174.900 0.179 0.000 0.986 177 G CA -0.284 44.958 45.100 0.237 0.000 0.651 177 G HN 1.166 nan 8.290 nan 0.000 0.523 178 G N -1.210 107.693 108.800 0.172 0.000 2.341 178 G HA2 0.582 4.543 3.960 0.003 0.000 0.299 178 G HA3 0.582 4.543 3.960 0.003 0.000 0.299 178 G C -1.641 173.331 174.900 0.120 0.000 1.274 178 G CA -0.313 44.866 45.100 0.131 0.000 0.853 178 G HN 0.806 nan 8.290 nan 0.000 0.493 179 I N 1.057 121.695 120.570 0.113 0.000 2.466 179 I HA 0.335 4.507 4.170 0.003 0.000 0.289 179 I C -1.351 174.830 176.117 0.106 0.000 1.026 179 I CA -0.653 60.717 61.300 0.117 0.000 1.078 179 I CB 2.244 40.236 38.000 -0.012 0.000 1.249 179 I HN 0.363 nan 8.210 nan 0.000 0.429 180 D N 5.460 125.962 120.400 0.170 0.000 2.373 180 D HA 0.185 4.827 4.640 0.003 0.000 0.227 180 D C 0.858 177.154 176.300 -0.007 0.000 1.091 180 D CA -0.174 53.873 54.000 0.079 0.000 0.840 180 D CB 0.863 41.693 40.800 0.050 0.000 1.060 180 D HN 0.533 nan 8.370 nan 0.000 0.502 181 H N 1.659 120.760 119.070 0.052 0.000 2.524 181 H HA -0.076 4.482 4.556 0.003 0.000 0.282 181 H C 1.767 176.895 175.328 -0.333 0.000 1.016 181 H CA 0.944 56.930 56.048 -0.104 0.000 1.270 181 H CB 0.471 30.179 29.762 -0.090 0.000 1.394 181 H HN 0.397 nan 8.280 nan 0.000 0.568 182 S N 0.521 116.157 115.700 -0.105 0.000 2.561 182 S HA 0.015 4.487 4.470 0.003 0.000 0.225 182 S C 1.845 176.322 174.600 -0.205 0.000 0.977 182 S CA 0.109 58.219 58.200 -0.150 0.000 0.926 182 S CB -0.386 62.762 63.200 -0.086 0.000 0.769 182 S HN 0.292 nan 8.310 nan 0.000 0.533 183 L N 0.275 121.333 121.223 -0.276 0.000 2.558 183 L HA 0.297 4.638 4.340 0.003 0.000 0.225 183 L C 0.454 177.165 176.870 -0.265 0.000 1.128 183 L CA -0.056 54.576 54.840 -0.346 0.000 0.868 183 L CB -0.354 41.328 42.059 -0.629 0.000 1.006 183 L HN 0.588 nan 8.230 nan 0.000 0.454 184 Y N -2.150 117.975 120.300 -0.292 0.000 2.615 184 Y HA 0.671 5.223 4.550 0.003 0.000 0.341 184 Y C -0.255 175.633 175.900 -0.019 0.000 1.089 184 Y CA -1.516 56.517 58.100 -0.111 0.000 1.049 184 Y CB 0.935 39.386 38.460 -0.015 0.000 1.296 184 Y HN -0.098 nan 8.280 nan 0.000 0.470 185 T N -1.018 113.623 114.554 0.144 0.000 2.930 185 T HA 0.798 5.150 4.350 0.003 0.000 0.290 185 T C 0.390 175.220 174.700 0.216 0.000 1.052 185 T CA -0.250 61.887 62.100 0.061 0.000 1.017 185 T CB 1.072 69.972 68.868 0.053 0.000 1.137 185 T HN 2.259 nan 8.240 nan 0.000 0.511 186 G N 1.384 110.272 108.800 0.146 0.000 2.645 186 G HA2 -0.060 3.901 3.960 0.003 0.000 0.239 186 G HA3 -0.060 3.901 3.960 0.003 0.000 0.239 186 G C -0.216 174.845 174.900 0.269 0.000 1.331 186 G CA -0.287 44.927 45.100 0.191 0.000 0.890 186 G HN 1.254 nan 8.290 nan 0.000 0.572 187 S N -0.579 115.261 115.700 0.233 0.000 2.617 187 S HA 0.651 5.123 4.470 0.003 0.000 0.283 187 S C 0.487 175.106 174.600 0.032 0.000 1.189 187 S CA -0.572 57.699 58.200 0.119 0.000 1.036 187 S CB 1.455 64.623 63.200 -0.053 0.000 1.014 187 S HN 0.644 nan 8.310 nan 0.000 0.522 188 L N 1.945 123.066 121.223 -0.169 0.000 2.331 188 L HA 0.336 4.678 4.340 0.003 0.000 0.278 188 L C -1.060 175.434 176.870 -0.627 0.000 1.106 188 L CA -0.145 54.444 54.840 -0.418 0.000 0.824 188 L CB 0.462 42.193 42.059 -0.547 0.000 1.142 188 L HN 0.645 nan 8.230 nan 0.000 0.443 189 W N 2.773 123.649 121.300 -0.706 0.000 2.587 189 W HA 0.453 5.115 4.660 0.002 0.000 0.324 189 W C -0.729 175.184 176.519 -1.010 0.000 1.040 189 W CA -0.259 56.541 57.345 -0.909 0.000 1.222 189 W CB 1.048 29.607 29.460 -1.502 0.000 1.381 189 W HN 0.202 nan 8.180 nan 0.000 0.483 190 Y N 1.529 121.731 120.300 -0.163 0.000 2.387 190 Y HA 0.563 5.114 4.550 0.003 0.000 0.336 190 Y C 0.561 176.695 175.900 0.389 0.000 1.067 190 Y CA -0.706 57.435 58.100 0.068 0.000 1.114 190 Y CB 2.250 40.705 38.460 -0.009 0.000 1.208 190 Y HN 0.164 nan 8.280 nan 0.000 0.458 191 T N 4.462 119.352 114.554 0.560 0.000 2.887 191 T HA 0.503 4.854 4.350 0.003 0.000 0.288 191 T C -2.898 171.975 174.700 0.288 0.000 1.021 191 T CA -2.641 59.722 62.100 0.438 0.000 1.000 191 T CB 1.196 70.283 68.868 0.365 0.000 1.034 191 T HN 0.226 nan 8.240 nan 0.000 0.467 192 P HA 0.272 nan 4.420 nan 0.000 0.268 192 P C -0.517 176.890 177.300 0.178 0.000 1.205 192 P CA -0.141 63.060 63.100 0.169 0.000 0.771 192 P CB 0.224 32.004 31.700 0.135 0.000 0.858 193 I N 3.670 124.349 120.570 0.182 0.000 2.421 193 I HA 0.114 4.286 4.170 0.003 0.000 0.291 193 I C 2.004 178.223 176.117 0.170 0.000 1.089 193 I CA 0.042 61.472 61.300 0.217 0.000 1.354 193 I CB 0.433 38.594 38.000 0.268 0.000 1.413 193 I HN 0.437 nan 8.210 nan 0.000 0.513 194 R N 6.011 126.624 120.500 0.188 0.000 2.075 194 R HA 0.018 4.360 4.340 0.003 0.000 0.232 194 R C 0.761 177.132 176.300 0.117 0.000 1.126 194 R CA 1.205 57.395 56.100 0.151 0.000 0.963 194 R CB 0.298 30.706 30.300 0.181 0.000 0.858 194 R HN 0.630 nan 8.270 nan 0.000 0.435 195 R N 0.084 120.687 120.500 0.171 0.000 2.594 195 R HA 0.095 4.437 4.340 0.003 0.000 0.265 195 R C -1.665 174.727 176.300 0.153 0.000 1.070 195 R CA -0.477 55.671 56.100 0.079 0.000 0.909 195 R CB 1.551 31.825 30.300 -0.044 0.000 1.243 195 R HN 0.034 nan 8.270 nan 0.000 0.455 196 E N 4.766 124.893 120.200 -0.123 0.000 1.802 196 E HA 0.085 4.437 4.350 0.003 0.000 0.265 196 E C -0.215 176.324 176.600 -0.102 0.000 1.168 196 E CA 0.043 56.124 56.400 -0.532 0.000 1.033 196 E CB 0.246 29.312 29.700 -1.058 0.000 1.095 196 E HN 0.473 nan 8.360 nan 0.000 0.436 197 W N 1.754 122.991 121.300 -0.105 0.000 4.559 197 W HA 0.186 4.848 4.660 0.003 0.000 0.172 197 W C -0.228 176.269 176.519 -0.037 0.000 3.305 197 W CA -0.351 56.978 57.345 -0.026 0.000 1.529 197 W CB -0.697 28.741 29.460 -0.035 0.000 1.951 197 W HN 0.052 nan 8.180 nan 0.000 0.514 198 Y N 1.017 121.009 120.300 -0.514 0.000 2.279 198 Y HA 0.154 4.706 4.550 0.003 0.000 0.350 198 Y C 0.110 175.913 175.900 -0.162 0.000 1.288 198 Y CA 0.134 57.978 58.100 -0.427 0.000 1.547 198 Y CB -0.073 37.985 38.460 -0.670 0.000 1.381 198 Y HN -0.129 nan 8.280 nan 0.000 0.630 199 Y N 0.943 121.427 120.300 0.306 0.000 2.568 199 Y HA 0.091 4.643 4.550 0.003 0.000 0.338 199 Y C 0.456 176.500 175.900 0.241 0.000 1.245 199 Y CA -0.231 58.070 58.100 0.334 0.000 1.667 199 Y CB -0.327 38.353 38.460 0.366 0.000 1.568 199 Y HN 0.423 nan 8.280 nan 0.000 0.471 200 E N 3.058 123.458 120.200 0.333 0.000 2.259 200 E HA 0.479 4.831 4.350 0.003 0.000 0.281 200 E C -0.821 175.933 176.600 0.258 0.000 1.027 200 E CA -0.595 55.969 56.400 0.274 0.000 0.838 200 E CB 0.943 30.892 29.700 0.415 0.000 1.066 200 E HN 0.433 nan 8.360 nan 0.000 0.401 201 V N 1.479 121.509 119.914 0.194 0.000 3.158 201 V HA 0.628 4.750 4.120 0.003 0.000 0.311 201 V C -0.484 175.682 176.094 0.120 0.000 1.181 201 V CA -1.005 61.390 62.300 0.159 0.000 1.054 201 V CB 1.668 33.575 31.823 0.141 0.000 1.085 201 V HN 0.610 nan 8.190 nan 0.000 0.446 202 I N 1.776 122.400 120.570 0.089 0.000 2.382 202 I HA 0.474 4.645 4.170 0.003 0.000 0.286 202 I C -0.620 175.507 176.117 0.017 0.000 1.002 202 I CA -0.407 60.937 61.300 0.074 0.000 1.135 202 I CB 1.698 39.749 38.000 0.085 0.000 1.288 202 I HN 0.499 nan 8.210 nan 0.000 0.448 203 I N 6.800 127.384 120.570 0.023 0.000 2.371 203 I HA 0.088 4.260 4.170 0.003 0.000 0.290 203 I C 1.149 177.294 176.117 0.047 0.000 1.028 203 I CA -0.163 61.117 61.300 -0.033 0.000 1.345 203 I CB 1.447 39.411 38.000 -0.059 0.000 1.407 203 I HN 0.498 nan 8.210 nan 0.000 0.501 204 V N 2.818 122.728 119.914 -0.008 0.000 3.605 204 V HA 0.413 4.535 4.120 0.003 0.000 0.284 204 V C 0.483 176.586 176.094 0.015 0.000 1.386 204 V CA -0.004 62.319 62.300 0.037 0.000 1.053 204 V CB -0.122 31.698 31.823 -0.004 0.000 0.857 204 V HN 0.874 nan 8.190 nan 0.000 0.436 205 R N -0.405 120.035 120.500 -0.100 0.000 2.664 205 R HA 0.658 4.999 4.340 0.003 0.000 0.260 205 R C -2.518 173.587 176.300 -0.325 0.000 1.062 205 R CA -0.366 55.603 56.100 -0.218 0.000 0.902 205 R CB 2.550 32.528 30.300 -0.537 0.000 1.258 205 R HN 0.040 nan 8.270 nan 0.000 0.465 206 V N 2.730 122.402 119.914 -0.402 0.000 2.638 206 V HA 0.475 4.597 4.120 0.003 0.000 0.306 206 V C -0.776 175.242 176.094 -0.127 0.000 1.052 206 V CA -0.714 61.389 62.300 -0.329 0.000 0.885 206 V CB 1.943 33.403 31.823 -0.605 0.000 0.999 206 V HN 0.770 nan 8.190 nan 0.000 0.424 207 E N 4.218 124.399 120.200 -0.032 0.000 2.266 207 E HA 0.666 5.018 4.350 0.003 0.000 0.268 207 E C -1.370 175.227 176.600 -0.006 0.000 0.879 207 E CA -0.734 55.665 56.400 -0.002 0.000 0.762 207 E CB 3.070 32.805 29.700 0.059 0.000 1.199 207 E HN 0.527 nan 8.360 nan 0.000 0.422 208 I N 2.750 123.322 120.570 0.003 0.000 2.418 208 I HA 0.203 4.375 4.170 0.003 0.000 0.287 208 I C -0.332 175.808 176.117 0.037 0.000 1.008 208 I CA -0.746 60.566 61.300 0.020 0.000 1.104 208 I CB 1.369 39.375 38.000 0.011 0.000 1.264 208 I HN 0.510 nan 8.210 nan 0.000 0.438 209 N N 4.951 123.686 118.700 0.057 0.000 2.716 209 N HA -0.208 4.534 4.740 0.003 0.000 0.250 209 N C 0.904 176.439 175.510 0.041 0.000 1.033 209 N CA 1.483 54.567 53.050 0.057 0.000 0.727 209 N CB -0.738 37.784 38.487 0.059 0.000 0.950 209 N HN 1.154 nan 8.380 nan 0.000 0.541 210 G N -1.467 107.357 108.800 0.039 0.000 2.159 210 G HA2 -0.348 3.613 3.960 0.003 0.000 0.256 210 G HA3 -0.348 3.613 3.960 0.003 0.000 0.256 210 G C -0.112 174.804 174.900 0.026 0.000 0.977 210 G CA 0.612 45.736 45.100 0.040 0.000 0.652 210 G HN 0.654 nan 8.290 nan 0.000 0.531 211 Q N 0.686 120.496 119.800 0.017 0.000 2.322 211 Q HA 0.509 4.851 4.340 0.003 0.000 0.265 211 Q C -0.637 175.360 176.000 -0.005 0.000 0.985 211 Q CA -0.770 55.036 55.803 0.005 0.000 0.849 211 Q CB 1.094 29.835 28.738 0.005 0.000 1.274 211 Q HN 0.202 nan 8.270 nan 0.000 0.449 212 D N 3.655 124.045 120.400 -0.018 0.000 2.390 212 D HA -0.005 4.637 4.640 0.003 0.000 0.249 212 D C 0.803 177.104 176.300 0.002 0.000 1.144 212 D CA 0.266 54.249 54.000 -0.027 0.000 0.880 212 D CB 1.061 41.833 40.800 -0.046 0.000 1.182 212 D HN 0.772 nan 8.370 nan 0.000 0.451 213 L N 3.248 124.488 121.223 0.029 0.000 2.261 213 L HA -0.161 4.181 4.340 0.003 0.000 0.216 213 L C 1.220 178.126 176.870 0.060 0.000 1.114 213 L CA 0.970 55.847 54.840 0.062 0.000 0.777 213 L CB -0.239 41.901 42.059 0.135 0.000 0.910 213 L HN 0.663 nan 8.230 nan 0.000 0.440 214 K N -0.789 119.645 120.400 0.058 0.000 3.338 214 K HA -0.157 4.165 4.320 0.003 0.000 0.292 214 K C -0.216 176.378 176.600 -0.009 0.000 1.268 214 K CA 0.507 56.803 56.287 0.016 0.000 0.853 214 K CB -1.291 31.208 32.500 -0.003 0.000 1.342 214 K HN 0.277 nan 8.250 nan 0.000 0.501 215 M N 0.471 120.064 119.600 -0.013 0.000 2.478 215 M HA 0.188 4.669 4.480 0.003 0.000 0.327 215 M C 0.250 176.398 176.300 -0.252 0.000 1.187 215 M CA -0.878 54.327 55.300 -0.159 0.000 1.022 215 M CB 0.948 33.389 32.600 -0.265 0.000 1.629 215 M HN -0.027 nan 8.290 nan 0.000 0.461 216 D N 1.370 121.629 120.400 -0.235 0.000 2.520 216 D HA -0.033 4.609 4.640 0.003 0.000 0.243 216 D C 1.065 177.141 176.300 -0.373 0.000 1.160 216 D CA -0.151 53.718 54.000 -0.218 0.000 0.877 216 D CB 0.888 41.590 40.800 -0.162 0.000 1.150 216 D HN 0.803 nan 8.370 nan 0.000 0.494 217 c N 3.801 122.247 118.600 -0.257 0.000 2.437 217 c HA 0.029 4.601 4.570 0.003 0.000 0.283 217 c C 2.098 176.099 174.090 -0.147 0.000 1.424 217 c CA -0.148 56.039 56.329 -0.238 0.000 1.782 217 c CB -0.613 41.938 42.510 0.067 0.000 1.833 217 c HN 0.614 nan 8.230 nan 0.000 0.532 218 K N 0.931 121.272 120.400 -0.098 0.000 2.211 218 K HA -0.116 4.206 4.320 0.003 0.000 0.204 218 K C 2.147 178.739 176.600 -0.013 0.000 1.047 218 K CA 1.489 57.780 56.287 0.006 0.000 0.935 218 K CB -0.148 32.372 32.500 0.032 0.000 0.728 218 K HN 0.588 nan 8.250 nan 0.000 0.452 219 E N 0.083 120.173 120.200 -0.184 0.000 2.153 219 E HA -0.184 4.168 4.350 0.003 0.000 0.194 219 E C 1.836 178.423 176.600 -0.022 0.000 0.988 219 E CA 1.268 57.575 56.400 -0.155 0.000 0.811 219 E CB -0.270 29.263 29.700 -0.278 0.000 0.746 219 E HN 0.548 nan 8.360 nan 0.000 0.466 220 Y N 0.851 121.180 120.300 0.048 0.000 2.333 220 Y HA -0.067 4.484 4.550 0.003 0.000 0.290 220 Y C 1.431 177.358 175.900 0.045 0.000 1.144 220 Y CA 0.427 58.548 58.100 0.035 0.000 1.228 220 Y CB 0.151 38.615 38.460 0.008 0.000 0.985 220 Y HN 0.015 nan 8.280 nan 0.000 0.542 221 N N -1.002 117.820 118.700 0.204 0.000 2.401 221 N HA -0.001 4.741 4.740 0.003 0.000 0.264 221 N C -1.247 174.343 175.510 0.133 0.000 1.238 221 N CA -0.069 53.076 53.050 0.158 0.000 0.889 221 N CB 0.275 38.868 38.487 0.175 0.000 1.196 221 N HN 0.194 nan 8.380 nan 0.000 0.511 222 Y N 2.784 123.044 120.300 -0.066 0.000 2.404 222 Y HA 0.178 4.729 4.550 0.003 0.000 0.344 222 Y C 0.521 176.279 175.900 -0.238 0.000 0.970 222 Y CA -1.135 56.808 58.100 -0.262 0.000 1.180 222 Y CB 0.611 38.937 38.460 -0.224 0.000 1.138 222 Y HN 0.006 nan 8.280 nan 0.000 0.510 223 D N 3.749 123.715 120.400 -0.723 0.000 2.363 223 D HA 0.110 4.752 4.640 0.003 0.000 0.214 223 D C -0.570 175.647 176.300 -0.138 0.000 1.093 223 D CA 0.022 53.592 54.000 -0.717 0.000 0.837 223 D CB 0.067 40.374 40.800 -0.822 0.000 0.948 223 D HN 0.607 nan 8.370 nan 0.000 0.507 224 K N -2.136 118.215 120.400 -0.081 0.000 2.607 224 K HA 0.594 4.915 4.320 0.003 0.000 0.287 224 K C -1.540 175.053 176.600 -0.012 0.000 0.996 224 K CA -0.847 55.468 56.287 0.047 0.000 0.876 224 K CB 1.159 33.698 32.500 0.065 0.000 1.496 224 K HN -0.186 nan 8.250 nan 0.000 0.415 225 S N 1.109 116.829 115.700 0.032 0.000 2.561 225 S HA 0.650 5.122 4.470 0.003 0.000 0.303 225 S C -0.494 174.110 174.600 0.007 0.000 1.110 225 S CA -0.858 57.347 58.200 0.008 0.000 1.034 225 S CB 0.544 63.771 63.200 0.045 0.000 1.010 225 S HN 0.581 nan 8.310 nan 0.000 0.482 226 I N -0.597 119.954 120.570 -0.032 0.000 2.934 226 I HA 0.805 4.977 4.170 0.003 0.000 0.306 226 I C -1.246 174.925 176.117 0.091 0.000 1.110 226 I CA -1.273 60.037 61.300 0.016 0.000 1.019 226 I CB 1.824 39.742 38.000 -0.137 0.000 1.227 226 I HN 0.252 nan 8.210 nan 0.000 0.434 227 V N 2.587 122.621 119.914 0.200 0.000 2.370 227 V HA 0.423 4.545 4.120 0.003 0.000 0.279 227 V C -0.962 175.280 176.094 0.248 0.000 1.029 227 V CA 0.057 62.493 62.300 0.226 0.000 0.870 227 V CB 1.035 33.016 31.823 0.263 0.000 0.984 227 V HN 0.771 nan 8.190 nan 0.000 0.451 228 D N 2.718 123.220 120.400 0.170 0.000 2.402 228 D HA 0.233 4.875 4.640 0.003 0.000 0.252 228 D C 1.028 177.387 176.300 0.098 0.000 1.294 228 D CA -0.097 53.985 54.000 0.137 0.000 0.948 228 D CB 1.924 42.786 40.800 0.102 0.000 1.202 228 D HN 0.458 nan 8.370 nan 0.000 0.561 229 S N 1.399 117.141 115.700 0.070 0.000 2.474 229 S HA -0.011 4.461 4.470 0.003 0.000 0.235 229 S C 1.743 176.369 174.600 0.042 0.000 0.997 229 S CA 0.644 58.867 58.200 0.038 0.000 0.949 229 S CB 0.050 63.231 63.200 -0.031 0.000 0.766 229 S HN 0.425 nan 8.310 nan 0.000 0.517 230 G N 0.333 109.145 108.800 0.020 0.000 3.141 230 G HA2 0.325 4.287 3.960 0.003 0.000 0.218 230 G HA3 0.325 4.287 3.960 0.003 0.000 0.218 230 G C -0.010 174.895 174.900 0.008 0.000 1.170 230 G CA -0.170 44.920 45.100 -0.017 0.000 0.769 230 G HN 0.453 nan 8.290 nan 0.000 0.546 231 T N 0.027 114.605 114.554 0.042 0.000 2.797 231 T HA 0.361 4.713 4.350 0.003 0.000 0.279 231 T C 1.300 176.036 174.700 0.060 0.000 0.991 231 T CA -0.351 61.774 62.100 0.042 0.000 0.979 231 T CB 2.003 70.892 68.868 0.036 0.000 0.943 231 T HN -0.038 nan 8.240 nan 0.000 0.444 232 T N 3.076 117.663 114.554 0.054 0.000 2.701 232 T HA -0.015 4.337 4.350 0.003 0.000 0.263 232 T C 1.102 175.835 174.700 0.055 0.000 1.040 232 T CA 0.969 63.109 62.100 0.067 0.000 1.147 232 T CB -0.080 68.819 68.868 0.052 0.000 0.865 232 T HN 0.402 nan 8.240 nan 0.000 0.426 233 N N 1.145 119.861 118.700 0.026 0.000 2.445 233 N HA 0.352 5.094 4.740 0.003 0.000 0.264 233 N C -0.707 174.806 175.510 0.004 0.000 1.227 233 N CA -0.709 52.340 53.050 -0.000 0.000 0.963 233 N CB 0.343 38.809 38.487 -0.035 0.000 1.188 233 N HN 0.099 nan 8.380 nan 0.000 0.491 234 L N 1.296 122.511 121.223 -0.013 0.000 2.315 234 L HA 0.255 4.597 4.340 0.003 0.000 0.283 234 L C -0.194 176.660 176.870 -0.027 0.000 1.089 234 L CA 0.183 55.014 54.840 -0.015 0.000 0.833 234 L CB -0.110 41.934 42.059 -0.025 0.000 1.170 234 L HN 0.350 nan 8.230 nan 0.000 0.442 235 R N 6.079 126.567 120.500 -0.020 0.000 2.445 235 R HA 0.696 5.038 4.340 0.003 0.000 0.308 235 R C -1.265 175.032 176.300 -0.006 0.000 0.961 235 R CA -0.759 55.322 56.100 -0.032 0.000 0.862 235 R CB 1.452 31.720 30.300 -0.054 0.000 1.144 235 R HN 0.609 nan 8.270 nan 0.000 0.447 236 L N 3.623 124.863 121.223 0.028 0.000 2.381 236 L HA 0.511 4.853 4.340 0.003 0.000 0.268 236 L C -2.338 174.580 176.870 0.079 0.000 0.997 236 L CA -2.751 52.141 54.840 0.087 0.000 0.818 236 L CB 2.338 44.510 42.059 0.188 0.000 1.310 236 L HN 0.281 nan 8.230 nan 0.000 0.416 237 P HA -0.038 nan 4.420 nan 0.000 0.266 237 P C 0.290 177.675 177.300 0.142 0.000 1.193 237 P CA -0.062 63.090 63.100 0.086 0.000 0.770 237 P CB 0.671 32.447 31.700 0.127 0.000 0.836 238 K N 3.681 124.151 120.400 0.117 0.000 2.052 238 K HA -0.290 4.031 4.320 0.003 0.000 0.215 238 K C 1.774 178.488 176.600 0.189 0.000 1.053 238 K CA 2.176 58.552 56.287 0.148 0.000 0.934 238 K CB -0.216 32.346 32.500 0.104 0.000 0.717 238 K HN 0.263 nan 8.250 nan 0.000 0.450 239 K N 0.112 120.593 120.400 0.135 0.000 2.148 239 K HA -0.082 4.240 4.320 0.003 0.000 0.204 239 K C 1.871 178.534 176.600 0.104 0.000 1.050 239 K CA 1.195 57.539 56.287 0.095 0.000 0.942 239 K CB 0.172 32.695 32.500 0.039 0.000 0.724 239 K HN 0.077 nan 8.250 nan 0.000 0.446 240 V N 1.021 121.021 119.914 0.143 0.000 2.379 240 V HA -0.196 3.926 4.120 0.003 0.000 0.245 240 V C 1.981 178.168 176.094 0.155 0.000 1.044 240 V CA 1.571 63.971 62.300 0.166 0.000 1.036 240 V CB -0.620 31.342 31.823 0.233 0.000 0.664 240 V HN 0.318 nan 8.190 nan 0.000 0.453 241 F N 1.550 121.534 119.950 0.057 0.000 2.126 241 F HA -0.211 4.318 4.527 0.003 0.000 0.299 241 F C 2.321 178.150 175.800 0.048 0.000 1.096 241 F CA 2.187 60.219 58.000 0.053 0.000 1.255 241 F CB -0.210 38.822 39.000 0.054 0.000 0.997 241 F HN 0.220 nan 8.300 nan 0.000 0.479 242 E N 0.137 120.345 120.200 0.015 0.000 2.072 242 E HA -0.167 4.185 4.350 0.003 0.000 0.191 242 E C 2.399 178.907 176.600 -0.154 0.000 0.985 242 E CA 1.031 57.368 56.400 -0.103 0.000 0.801 242 E CB -0.466 29.255 29.700 0.034 0.000 0.750 242 E HN 0.491 nan 8.360 nan 0.000 0.452 243 A N 1.419 124.196 122.820 -0.072 0.000 1.933 243 A HA -0.125 4.197 4.320 0.003 0.000 0.218 243 A C 2.361 179.883 177.584 -0.102 0.000 1.175 243 A CA 1.711 53.709 52.037 -0.064 0.000 0.628 243 A CB -0.612 18.387 19.000 -0.002 0.000 0.814 243 A HN 0.295 nan 8.150 nan 0.000 0.444 244 A N -0.653 122.095 122.820 -0.120 0.000 1.873 244 A HA 0.036 4.358 4.320 0.003 0.000 0.215 244 A C 2.218 179.683 177.584 -0.199 0.000 1.186 244 A CA 1.682 53.642 52.037 -0.129 0.000 0.616 244 A CB -0.905 18.035 19.000 -0.100 0.000 0.823 244 A HN 0.374 nan 8.150 nan 0.000 0.442 245 V N 0.410 120.105 119.914 -0.364 0.000 2.343 245 V HA -0.266 3.856 4.120 0.003 0.000 0.247 245 V C 2.535 178.354 176.094 -0.458 0.000 1.051 245 V CA 2.343 64.368 62.300 -0.459 0.000 1.036 245 V CB -0.655 30.767 31.823 -0.668 0.000 0.654 245 V HN 0.686 nan 8.190 nan 0.000 0.451 246 K N -0.080 120.120 120.400 -0.333 0.000 2.063 246 K HA -0.227 4.095 4.320 0.003 0.000 0.208 246 K C 2.469 178.949 176.600 -0.200 0.000 1.048 246 K CA 1.906 58.038 56.287 -0.257 0.000 0.928 246 K CB -0.290 32.110 32.500 -0.167 0.000 0.713 246 K HN 0.416 nan 8.250 nan 0.000 0.442 247 S N 0.302 115.913 115.700 -0.149 0.000 2.387 247 S HA -0.036 4.436 4.470 0.003 0.000 0.226 247 S C 1.873 176.435 174.600 -0.063 0.000 1.026 247 S CA 0.875 59.024 58.200 -0.085 0.000 0.972 247 S CB -0.167 63.002 63.200 -0.051 0.000 0.814 247 S HN 0.348 nan 8.310 nan 0.000 0.477 248 I N 0.850 121.371 120.570 -0.082 0.000 2.353 248 I HA -0.098 4.074 4.170 0.003 0.000 0.248 248 I C 2.552 178.656 176.117 -0.022 0.000 1.119 248 I CA 0.910 62.232 61.300 0.036 0.000 1.417 248 I CB -0.243 37.851 38.000 0.156 0.000 1.078 248 I HN 0.230 nan 8.210 nan 0.000 0.421 249 K N 1.109 121.310 120.400 -0.332 0.000 2.032 249 K HA -0.176 4.146 4.320 0.003 0.000 0.209 249 K C 2.293 178.855 176.600 -0.063 0.000 1.048 249 K CA 1.685 57.781 56.287 -0.319 0.000 0.927 249 K CB -0.275 31.901 32.500 -0.539 0.000 0.712 249 K HN 0.301 nan 8.250 nan 0.000 0.441 250 A N 1.214 123.983 122.820 -0.084 0.000 1.933 250 A HA -0.125 4.197 4.320 0.003 0.000 0.218 250 A C 2.290 179.871 177.584 -0.006 0.000 1.175 250 A CA 1.888 53.903 52.037 -0.038 0.000 0.628 250 A CB -0.602 18.370 19.000 -0.047 0.000 0.814 250 A HN 0.368 nan 8.150 nan 0.000 0.444 251 A N -0.066 122.759 122.820 0.008 0.000 2.014 251 A HA 0.035 4.356 4.320 0.003 0.000 0.218 251 A C 2.144 179.720 177.584 -0.013 0.000 1.163 251 A CA 1.854 53.900 52.037 0.015 0.000 0.652 251 A CB -0.527 18.506 19.000 0.055 0.000 0.808 251 A HN 0.990 nan 8.150 nan 0.000 0.449 252 S N -0.350 115.356 115.700 0.011 0.000 2.568 252 S HA 0.070 4.542 4.470 0.003 0.000 0.232 252 S C 1.405 176.070 174.600 0.108 0.000 0.975 252 S CA 0.600 58.783 58.200 -0.028 0.000 0.949 252 S CB -0.355 62.797 63.200 -0.080 0.000 0.829 252 S HN 0.711 nan 8.310 nan 0.000 0.479 253 S N 1.444 117.188 115.700 0.073 0.000 2.465 253 S HA -0.163 4.309 4.470 0.003 0.000 0.241 253 S C 1.651 176.258 174.600 0.013 0.000 1.000 253 S CA 1.496 59.736 58.200 0.066 0.000 0.964 253 S CB -1.434 61.782 63.200 0.026 0.000 0.763 253 S HN 0.517 nan 8.310 nan 0.000 0.512 254 T N 2.129 116.673 114.554 -0.016 0.000 2.737 254 T HA -0.082 4.270 4.350 0.003 0.000 0.269 254 T C 0.812 175.468 174.700 -0.073 0.000 1.040 254 T CA 1.392 63.466 62.100 -0.044 0.000 1.142 254 T CB -0.227 68.606 68.868 -0.058 0.000 0.861 254 T HN 0.649 nan 8.240 nan 0.000 0.456 255 E N 0.456 120.591 120.200 -0.109 0.000 2.243 255 E HA 0.591 4.943 4.350 0.003 0.000 0.260 255 E C -0.635 175.684 176.600 -0.468 0.000 0.985 255 E CA -0.835 55.403 56.400 -0.271 0.000 0.858 255 E CB 1.385 30.910 29.700 -0.292 0.000 1.210 255 E HN -0.131 nan 8.360 nan 0.000 0.411 256 K N 0.926 120.943 120.400 -0.638 0.000 2.324 256 K HA 0.485 4.807 4.320 0.003 0.000 0.253 256 K C -1.807 174.352 176.600 -0.735 0.000 0.932 256 K CA -0.396 55.597 56.287 -0.490 0.000 0.799 256 K CB 0.651 33.025 32.500 -0.209 0.000 1.154 256 K HN 0.307 nan 8.250 nan 0.000 0.425 257 F N 2.834 122.793 119.950 0.015 0.000 2.577 257 F HA 0.515 5.043 4.527 0.003 0.000 0.318 257 F C -1.761 174.034 175.800 -0.007 0.000 1.065 257 F CA -2.277 55.645 58.000 -0.130 0.000 0.929 257 F CB 1.175 39.960 39.000 -0.359 0.000 1.237 257 F HN 0.411 nan 8.300 nan 0.000 0.468 258 P HA 0.034 nan 4.420 nan 0.000 0.267 258 P C 0.208 177.664 177.300 0.260 0.000 1.200 258 P CA 0.108 63.301 63.100 0.155 0.000 0.772 258 P CB 0.719 32.479 31.700 0.101 0.000 0.855 259 D N 1.587 122.148 120.400 0.269 0.000 2.312 259 D HA -0.057 4.584 4.640 0.003 0.000 0.211 259 D C 1.906 178.387 176.300 0.301 0.000 0.964 259 D CA 1.208 55.424 54.000 0.359 0.000 0.877 259 D CB -0.336 40.617 40.800 0.255 0.000 0.924 259 D HN 0.513 nan 8.370 nan 0.000 0.515 260 G N -0.682 108.245 108.800 0.211 0.000 2.572 260 G HA2 -0.204 3.758 3.960 0.003 0.000 0.216 260 G HA3 -0.204 3.758 3.960 0.003 0.000 0.216 260 G C 1.334 176.326 174.900 0.154 0.000 1.133 260 G CA 0.072 45.272 45.100 0.168 0.000 0.791 260 G HN 0.300 nan 8.290 nan 0.000 0.538 261 F N 0.492 120.419 119.950 -0.038 0.000 2.102 261 F HA -0.017 4.511 4.527 0.003 0.000 0.298 261 F C 2.053 177.728 175.800 -0.209 0.000 1.105 261 F CA 1.131 59.007 58.000 -0.205 0.000 1.239 261 F CB -0.211 38.513 39.000 -0.460 0.000 0.991 261 F HN 0.226 nan 8.300 nan 0.000 0.474 262 W N 0.351 121.618 121.300 -0.056 0.000 2.699 262 W HA 0.046 4.707 4.660 0.003 0.000 0.249 262 W C 1.597 178.197 176.519 0.135 0.000 1.280 262 W CA 0.259 57.478 57.345 -0.210 0.000 1.345 262 W CB -0.291 29.108 29.460 -0.101 0.000 1.128 262 W HN -0.004 nan 8.180 nan 0.000 0.642 263 L N 0.098 121.495 121.223 0.290 0.000 2.607 263 L HA 0.320 4.662 4.340 0.003 0.000 0.228 263 L C 1.914 178.876 176.870 0.153 0.000 1.123 263 L CA 0.631 55.622 54.840 0.251 0.000 0.890 263 L CB -0.600 41.571 42.059 0.186 0.000 1.103 263 L HN 0.232 nan 8.230 nan 0.000 0.468 264 G N 0.199 109.057 108.800 0.096 0.000 2.179 264 G HA2 -0.306 3.656 3.960 0.003 0.000 0.260 264 G HA3 -0.306 3.656 3.960 0.003 0.000 0.260 264 G C 0.788 175.709 174.900 0.035 0.000 0.977 264 G CA 0.681 45.805 45.100 0.040 0.000 0.641 264 G HN 0.458 nan 8.290 nan 0.000 0.533 265 E N -0.058 120.175 120.200 0.055 0.000 2.042 265 E HA 0.074 4.426 4.350 0.003 0.000 0.189 265 E C 1.326 177.966 176.600 0.067 0.000 0.974 265 E CA 0.703 57.139 56.400 0.060 0.000 0.806 265 E CB 0.023 29.765 29.700 0.070 0.000 0.769 265 E HN 0.674 nan 8.360 nan 0.000 0.451 266 Q N 1.152 121.007 119.800 0.092 0.000 2.230 266 Q HA 0.401 4.743 4.340 0.003 0.000 0.253 266 Q C -0.411 175.699 176.000 0.183 0.000 0.919 266 Q CA -0.492 55.378 55.803 0.112 0.000 0.908 266 Q CB 1.625 30.432 28.738 0.115 0.000 1.245 266 Q HN 0.163 nan 8.270 nan 0.000 0.437 267 L N -1.032 120.273 121.223 0.137 0.000 2.375 267 L HA 0.842 5.183 4.340 0.003 0.000 0.268 267 L C -0.487 176.417 176.870 0.056 0.000 1.058 267 L CA -1.069 53.875 54.840 0.173 0.000 0.803 267 L CB 1.032 43.142 42.059 0.085 0.000 1.212 267 L HN 0.351 nan 8.230 nan 0.000 0.451 268 V N 1.165 121.066 119.914 -0.023 0.000 2.715 268 V HA 0.663 4.784 4.120 0.003 0.000 0.310 268 V C -0.507 175.351 176.094 -0.394 0.000 1.054 268 V CA -0.277 61.809 62.300 -0.358 0.000 0.928 268 V CB 1.712 33.118 31.823 -0.695 0.000 1.007 268 V HN 1.070 nan 8.190 nan 0.000 0.437 269 c N 4.959 123.221 118.600 -0.565 0.000 2.779 269 c HA 0.767 5.338 4.570 0.003 0.000 0.314 269 c C -0.924 172.816 174.090 -0.584 0.000 1.231 269 c CA -0.995 55.104 56.329 -0.384 0.000 1.652 269 c CB 1.667 44.058 42.510 -0.199 0.000 2.198 269 c HN 0.922 nan 8.230 nan 0.000 0.483 270 W N 0.332 121.647 121.300 0.024 0.000 3.062 270 W HA 0.403 5.065 4.660 0.004 0.000 0.336 270 W C -0.359 176.162 176.519 0.003 0.000 1.224 270 W CA -0.450 56.898 57.345 0.005 0.000 1.159 270 W CB 1.100 30.560 29.460 0.000 0.000 1.454 270 W HN 0.712 nan 8.180 nan 0.000 0.569 271 Q N 1.463 121.402 119.800 0.231 0.000 2.349 271 Q HA 0.260 4.602 4.340 0.003 0.000 0.287 271 Q C 0.304 176.387 176.000 0.139 0.000 1.044 271 Q CA 0.244 56.127 55.803 0.134 0.000 0.918 271 Q CB 0.927 29.724 28.738 0.099 0.000 1.242 271 Q HN 0.456 nan 8.270 nan 0.000 0.405 272 A N 3.102 125.982 122.820 0.100 0.000 2.553 272 A HA 0.329 4.651 4.320 0.003 0.000 0.258 272 A C 1.122 178.765 177.584 0.098 0.000 1.069 272 A CA 0.827 52.923 52.037 0.099 0.000 0.767 272 A CB -0.950 18.091 19.000 0.069 0.000 0.997 272 A HN 1.278 nan 8.150 nan 0.000 0.512 273 G N 1.738 110.609 108.800 0.118 0.000 2.179 273 G HA2 -0.197 3.765 3.960 0.003 0.000 0.220 273 G HA3 -0.197 3.765 3.960 0.003 0.000 0.220 273 G C 0.701 175.642 174.900 0.067 0.000 0.990 273 G CA 0.928 46.091 45.100 0.104 0.000 0.646 273 G HN 2.008 nan 8.290 nan 0.000 0.517 274 T N -1.478 113.101 114.554 0.042 0.000 3.129 274 T HA 0.406 4.758 4.350 0.003 0.000 0.267 274 T C 0.786 175.336 174.700 -0.251 0.000 1.018 274 T CA 0.838 62.915 62.100 -0.037 0.000 0.903 274 T CB 0.444 69.326 68.868 0.023 0.000 1.067 274 T HN 0.352 nan 8.240 nan 0.000 0.549 275 T N 6.030 120.378 114.554 -0.343 0.000 2.822 275 T HA 0.154 4.506 4.350 0.003 0.000 0.288 275 T C -2.146 171.955 174.700 -0.998 0.000 0.991 275 T CA -0.529 61.002 62.100 -0.947 0.000 1.176 275 T CB 0.582 68.766 68.868 -1.139 0.000 0.951 275 T HN 0.238 nan 8.240 nan 0.000 0.526 276 P HA 0.101 nan 4.420 nan 0.000 0.226 276 P C 0.233 177.377 177.300 -0.260 0.000 1.783 276 P CA -0.298 62.483 63.100 -0.532 0.000 0.980 276 P CB -0.339 31.066 31.700 -0.491 0.000 1.967 277 W N 2.033 123.281 121.300 -0.088 0.000 2.331 277 W HA -0.261 4.401 4.660 0.002 0.000 0.291 277 W C 2.109 178.688 176.519 0.100 0.000 1.214 277 W CA 1.346 58.709 57.345 0.029 0.000 1.228 277 W CB -1.263 28.179 29.460 -0.031 0.000 1.135 277 W HN 0.321 nan 8.180 nan 0.000 0.537 278 N N 1.560 120.399 118.700 0.232 0.000 2.289 278 N HA -0.194 4.548 4.740 0.003 0.000 0.184 278 N C 1.516 177.070 175.510 0.074 0.000 1.016 278 N CA 1.826 54.958 53.050 0.137 0.000 0.872 278 N CB -0.994 37.526 38.487 0.054 0.000 0.973 278 N HN 0.362 nan 8.380 nan 0.000 0.433 279 I N -3.983 116.576 120.570 -0.018 0.000 3.428 279 I HA 0.231 4.403 4.170 0.003 0.000 0.286 279 I C -0.514 175.483 176.117 -0.201 0.000 1.287 279 I CA -0.196 61.013 61.300 -0.152 0.000 1.396 279 I CB -0.254 37.572 38.000 -0.288 0.000 1.062 279 I HN -0.141 nan 8.210 nan 0.000 0.471 280 F N 4.044 124.095 119.950 0.168 0.000 2.408 280 F HA 0.551 5.079 4.527 0.003 0.000 0.344 280 F C -2.052 173.900 175.800 0.254 0.000 1.112 280 F CA -2.850 55.305 58.000 0.258 0.000 1.096 280 F CB 0.562 39.729 39.000 0.280 0.000 1.129 280 F HN -0.143 nan 8.300 nan 0.000 0.486 281 P HA 0.211 nan 4.420 nan 0.000 0.276 281 P C -0.760 176.748 177.300 0.345 0.000 1.244 281 P CA -0.335 62.946 63.100 0.301 0.000 0.801 281 P CB 1.406 33.237 31.700 0.217 0.000 1.006 282 V N -0.570 119.477 119.914 0.223 0.000 2.686 282 V HA 0.468 4.589 4.120 0.003 0.000 0.295 282 V C 0.166 176.350 176.094 0.149 0.000 1.057 282 V CA -0.542 61.878 62.300 0.199 0.000 1.012 282 V CB 0.326 32.218 31.823 0.116 0.000 1.006 282 V HN 0.285 nan 8.190 nan 0.000 0.477 283 I N 2.997 123.647 120.570 0.133 0.000 2.406 283 I HA 0.435 4.607 4.170 0.003 0.000 0.290 283 I C -0.001 176.100 176.117 -0.027 0.000 0.999 283 I CA -0.148 61.172 61.300 0.034 0.000 1.124 283 I CB 1.970 39.966 38.000 -0.008 0.000 1.289 283 I HN 0.688 nan 8.210 nan 0.000 0.441 284 S N 7.226 122.879 115.700 -0.079 0.000 2.474 284 S HA 0.572 5.044 4.470 0.003 0.000 0.321 284 S C -0.358 174.104 174.600 -0.230 0.000 1.080 284 S CA -0.602 57.479 58.200 -0.198 0.000 1.106 284 S CB 0.874 63.939 63.200 -0.225 0.000 0.984 284 S HN 0.347 nan 8.310 nan 0.000 0.464 285 L N 3.991 125.013 121.223 -0.335 0.000 2.272 285 L HA 0.473 4.814 4.340 0.003 0.000 0.289 285 L C -1.116 175.458 176.870 -0.493 0.000 1.032 285 L CA -0.778 53.858 54.840 -0.341 0.000 0.810 285 L CB 0.379 42.235 42.059 -0.339 0.000 1.205 285 L HN 0.585 nan 8.230 nan 0.000 0.422 286 Y N 3.935 123.951 120.300 -0.473 0.000 2.327 286 Y HA 0.459 5.011 4.550 0.003 0.000 0.336 286 Y C 0.172 175.760 175.900 -0.520 0.000 1.035 286 Y CA -0.372 57.409 58.100 -0.530 0.000 1.165 286 Y CB 1.011 39.198 38.460 -0.455 0.000 1.181 286 Y HN 0.372 nan 8.280 nan 0.000 0.494 287 L N 4.267 125.102 121.223 -0.646 0.000 2.325 287 L HA 0.465 4.807 4.340 0.003 0.000 0.278 287 L C 0.112 176.745 176.870 -0.396 0.000 1.023 287 L CA -0.977 53.516 54.840 -0.579 0.000 0.811 287 L CB 1.572 43.118 42.059 -0.854 0.000 1.249 287 L HN 0.615 nan 8.230 nan 0.000 0.431 288 M N 1.703 121.218 119.600 -0.142 0.000 2.260 288 M HA 0.147 4.628 4.480 0.003 0.000 0.348 288 M C 0.636 176.995 176.300 0.098 0.000 1.342 288 M CA 0.234 55.533 55.300 -0.001 0.000 1.040 288 M CB 0.617 33.245 32.600 0.046 0.000 1.810 288 M HN 0.727 nan 8.290 nan 0.000 0.453 289 G N 3.478 112.387 108.800 0.180 0.000 2.572 289 G HA2 0.126 4.088 3.960 0.003 0.000 0.261 289 G HA3 0.126 4.088 3.960 0.003 0.000 0.261 289 G C 0.255 175.296 174.900 0.234 0.000 1.197 289 G CA -0.481 44.806 45.100 0.312 0.000 0.870 289 G HN 0.930 nan 8.290 nan 0.000 0.548 290 E N -1.184 119.161 120.200 0.243 0.000 2.153 290 E HA -0.092 4.260 4.350 0.003 0.000 0.194 290 E C 0.871 177.547 176.600 0.127 0.000 0.988 290 E CA 0.695 57.192 56.400 0.162 0.000 0.811 290 E CB 0.149 29.928 29.700 0.132 0.000 0.746 290 E HN 0.149 nan 8.360 nan 0.000 0.466 291 V N 1.025 121.025 119.914 0.143 0.000 2.628 291 V HA 0.096 4.218 4.120 0.003 0.000 0.306 291 V C 0.868 177.049 176.094 0.145 0.000 1.045 291 V CA -0.115 62.257 62.300 0.120 0.000 0.905 291 V CB 1.939 33.822 31.823 0.099 0.000 0.997 291 V HN 0.210 nan 8.190 nan 0.000 0.436 292 T N 1.362 115.986 114.554 0.116 0.000 3.194 292 T HA 0.025 4.377 4.350 0.003 0.000 0.251 292 T C 0.769 175.544 174.700 0.126 0.000 1.132 292 T CA 0.664 62.835 62.100 0.118 0.000 1.028 292 T CB -0.666 68.253 68.868 0.085 0.000 0.976 292 T HN 0.807 nan 8.240 nan 0.000 0.535 293 N N 0.750 119.528 118.700 0.130 0.000 2.214 293 N HA 0.066 4.808 4.740 0.003 0.000 0.214 293 N C 0.515 176.135 175.510 0.183 0.000 1.132 293 N CA -0.395 52.735 53.050 0.133 0.000 0.856 293 N CB 0.064 38.609 38.487 0.096 0.000 1.020 293 N HN 0.490 nan 8.380 nan 0.000 0.509 294 Q N 0.024 119.970 119.800 0.243 0.000 2.158 294 Q HA 0.305 4.646 4.340 0.003 0.000 0.306 294 Q C -0.581 175.708 176.000 0.482 0.000 0.878 294 Q CA -0.291 55.745 55.803 0.388 0.000 1.136 294 Q CB 0.859 29.818 28.738 0.368 0.000 1.253 294 Q HN 0.134 nan 8.270 nan 0.000 0.441 295 S N 1.061 116.971 115.700 0.349 0.000 2.596 295 S HA 0.496 4.968 4.470 0.003 0.000 0.260 295 S C -0.187 174.616 174.600 0.338 0.000 1.336 295 S CA -0.172 58.212 58.200 0.308 0.000 0.993 295 S CB 0.301 63.600 63.200 0.166 0.000 0.923 295 S HN 0.385 nan 8.310 nan 0.000 0.567 296 F N -1.334 118.611 119.950 -0.008 0.000 2.685 296 F HA 0.765 5.294 4.527 0.003 0.000 0.315 296 F C -0.684 174.856 175.800 -0.434 0.000 1.126 296 F CA -1.515 56.327 58.000 -0.264 0.000 0.950 296 F CB 1.320 39.971 39.000 -0.583 0.000 1.360 296 F HN 0.555 nan 8.300 nan 0.000 0.469 297 R N 2.308 122.475 120.500 -0.556 0.000 2.711 297 R HA 0.846 5.187 4.340 0.003 0.000 0.284 297 R C -1.305 174.686 176.300 -0.515 0.000 0.968 297 R CA -0.893 54.651 56.100 -0.926 0.000 0.924 297 R CB 2.454 31.762 30.300 -1.653 0.000 1.162 297 R HN 0.985 nan 8.270 nan 0.000 0.465 298 I N -0.658 119.571 120.570 -0.568 0.000 2.441 298 I HA 0.486 4.657 4.170 0.003 0.000 0.295 298 I C -1.008 174.943 176.117 -0.277 0.000 0.994 298 I CA -0.764 60.268 61.300 -0.446 0.000 1.144 298 I CB 2.441 39.942 38.000 -0.831 0.000 1.314 298 I HN 0.504 nan 8.210 nan 0.000 0.445 299 T N 6.939 121.481 114.554 -0.021 0.000 2.797 299 T HA 0.555 4.907 4.350 0.003 0.000 0.279 299 T C -0.094 174.709 174.700 0.171 0.000 0.991 299 T CA -0.381 61.733 62.100 0.024 0.000 0.979 299 T CB 1.407 70.278 68.868 0.006 0.000 0.943 299 T HN 0.338 nan 8.240 nan 0.000 0.444 300 I N 4.264 124.915 120.570 0.135 0.000 2.339 300 I HA 0.363 4.535 4.170 0.003 0.000 0.290 300 I C 0.233 176.462 176.117 0.187 0.000 0.994 300 I CA -0.810 60.607 61.300 0.195 0.000 1.191 300 I CB 0.793 38.918 38.000 0.209 0.000 1.343 300 I HN 0.488 nan 8.210 nan 0.000 0.458 301 L N 7.954 129.231 121.223 0.090 0.000 2.421 301 L HA 0.322 4.664 4.340 0.003 0.000 0.263 301 L C -0.942 175.836 176.870 -0.153 0.000 1.122 301 L CA -1.429 53.412 54.840 0.002 0.000 0.804 301 L CB 0.670 42.664 42.059 -0.109 0.000 1.150 301 L HN 0.330 nan 8.230 nan 0.000 0.457 302 P HA -0.176 nan 4.420 nan 0.000 0.219 302 P C 0.918 177.864 177.300 -0.589 0.000 1.146 302 P CA 1.142 63.734 63.100 -0.846 0.000 0.808 302 P CB 0.258 31.833 31.700 -0.207 0.000 0.779 303 Q N -0.332 119.130 119.800 -0.564 0.000 2.364 303 Q HA -0.139 4.202 4.340 0.003 0.000 0.209 303 Q C 2.319 178.169 176.000 -0.250 0.000 0.977 303 Q CA 1.398 56.833 55.803 -0.612 0.000 0.885 303 Q CB -0.565 27.720 28.738 -0.756 0.000 0.941 303 Q HN 0.469 nan 8.270 nan 0.000 0.464 304 Q N -1.431 118.249 119.800 -0.200 0.000 2.226 304 Q HA -0.050 4.292 4.340 0.003 0.000 0.199 304 Q C 0.943 176.968 176.000 0.042 0.000 0.945 304 Q CA 0.916 56.699 55.803 -0.034 0.000 0.861 304 Q CB 0.242 29.006 28.738 0.043 0.000 0.953 304 Q HN 0.679 nan 8.270 nan 0.000 0.490 305 Y N -1.619 118.697 120.300 0.026 0.000 2.457 305 Y HA 0.402 4.954 4.550 0.003 0.000 0.263 305 Y C -0.004 175.898 175.900 0.004 0.000 1.164 305 Y CA -0.351 57.739 58.100 -0.017 0.000 1.274 305 Y CB 0.056 38.484 38.460 -0.052 0.000 1.097 305 Y HN -0.183 nan 8.280 nan 0.000 0.523 306 L N 3.203 124.399 121.223 -0.045 0.000 2.283 306 L HA 0.443 4.785 4.340 0.003 0.000 0.281 306 L C 0.011 177.030 176.870 0.249 0.000 1.033 306 L CA -0.571 54.326 54.840 0.095 0.000 0.848 306 L CB 1.070 43.060 42.059 -0.116 0.000 1.226 306 L HN 0.133 nan 8.230 nan 0.000 0.429 307 R N 5.720 126.374 120.500 0.258 0.000 2.265 307 R HA 0.332 4.674 4.340 0.003 0.000 0.314 307 R C -2.318 174.171 176.300 0.315 0.000 1.053 307 R CA -1.450 54.796 56.100 0.242 0.000 0.931 307 R CB 1.024 31.408 30.300 0.140 0.000 1.024 307 R HN 0.220 nan 8.270 nan 0.000 0.457 308 P HA 0.001 nan 4.420 nan 0.000 0.271 308 P C -0.813 176.493 177.300 0.010 0.000 1.220 308 P CA -0.069 63.081 63.100 0.084 0.000 0.768 308 P CB 1.131 32.893 31.700 0.104 0.000 0.848 309 V N 0.393 120.267 119.914 -0.066 0.000 3.040 309 V HA 0.513 4.634 4.120 0.003 0.000 0.312 309 V C 0.245 176.299 176.094 -0.066 0.000 1.115 309 V CA -1.114 61.163 62.300 -0.037 0.000 0.998 309 V CB 1.950 33.770 31.823 -0.005 0.000 1.042 309 V HN 0.337 nan 8.190 nan 0.000 0.433 316 Q N 1.982 121.781 119.800 -0.002 0.000 2.302 316 Q HA 0.269 4.611 4.340 0.003 0.000 0.332 316 Q C -1.018 174.989 176.000 0.012 0.000 0.913 316 Q CA -0.315 55.490 55.803 0.004 0.000 1.098 316 Q CB 0.386 29.131 28.738 0.011 0.000 1.236 316 Q HN 0.541 nan 8.270 nan 0.000 0.436 317 D N 1.034 121.435 120.400 0.002 0.000 2.354 317 D HA 0.124 4.766 4.640 0.003 0.000 0.247 317 D C -0.299 175.999 176.300 -0.003 0.000 1.138 317 D CA 0.075 54.084 54.000 0.015 0.000 0.958 317 D CB 0.889 41.685 40.800 -0.007 0.000 1.144 317 D HN -0.052 nan 8.370 nan 0.000 0.458 318 D N 0.478 120.901 120.400 0.037 0.000 2.280 318 D HA 0.241 4.883 4.640 0.003 0.000 0.243 318 D C -0.407 175.786 176.300 -0.177 0.000 1.129 318 D CA -0.131 53.834 54.000 -0.059 0.000 0.848 318 D CB 0.583 41.461 40.800 0.131 0.000 1.107 318 D HN 0.154 nan 8.370 nan 0.000 0.471 319 c N 2.675 121.022 118.600 -0.422 0.000 2.529 319 c HA 0.649 5.221 4.570 0.003 0.000 0.329 319 c C -0.647 173.103 174.090 -0.565 0.000 1.194 319 c CA -0.774 55.353 56.329 -0.337 0.000 1.779 319 c CB 0.231 42.640 42.510 -0.168 0.000 2.322 319 c HN 0.541 nan 8.230 nan 0.000 0.500 320 Y N 0.047 120.406 120.300 0.099 0.000 2.534 320 Y HA 0.515 5.067 4.550 0.003 0.000 0.345 320 Y C 0.052 176.076 175.900 0.206 0.000 1.031 320 Y CA -0.877 57.321 58.100 0.163 0.000 1.022 320 Y CB 1.333 39.923 38.460 0.216 0.000 1.292 320 Y HN 0.449 nan 8.280 nan 0.000 0.459 321 K N 1.528 122.117 120.400 0.315 0.000 2.156 321 K HA 0.368 4.690 4.320 0.003 0.000 0.254 321 K C -1.372 175.316 176.600 0.147 0.000 0.950 321 K CA -0.969 55.439 56.287 0.202 0.000 0.849 321 K CB 1.762 34.325 32.500 0.104 0.000 1.100 321 K HN 0.519 nan 8.250 nan 0.000 0.434 322 F N 1.900 121.636 119.950 -0.357 0.000 2.502 322 F HA 0.145 4.674 4.527 0.003 0.000 0.371 322 F C 0.437 176.179 175.800 -0.097 0.000 1.083 322 F CA -0.480 57.288 58.000 -0.386 0.000 1.174 322 F CB 0.467 38.917 39.000 -0.916 0.000 1.096 322 F HN 0.613 nan 8.300 nan 0.000 0.545 323 A N 7.797 130.443 122.820 -0.290 0.000 2.708 323 A HA 0.413 4.734 4.320 0.003 0.000 0.293 323 A C 0.044 177.439 177.584 -0.316 0.000 1.303 323 A CA -0.266 51.653 52.037 -0.197 0.000 0.949 323 A CB -0.946 18.037 19.000 -0.028 0.000 1.121 323 A HN 0.608 nan 8.150 nan 0.000 0.542 324 I N 1.327 121.469 120.570 -0.713 0.000 2.404 324 I HA 0.441 4.612 4.170 0.003 0.000 0.293 324 I C 0.111 176.164 176.117 -0.107 0.000 0.992 324 I CA -0.350 60.687 61.300 -0.438 0.000 1.149 324 I CB 2.142 39.787 38.000 -0.592 0.000 1.315 324 I HN 0.326 nan 8.210 nan 0.000 0.446 325 S N 4.292 119.978 115.700 -0.024 0.000 2.651 325 S HA 0.448 4.920 4.470 0.003 0.000 0.279 325 S C -0.966 173.346 174.600 -0.480 0.000 1.148 325 S CA -0.933 57.140 58.200 -0.212 0.000 0.837 325 S CB 1.971 65.077 63.200 -0.157 0.000 1.138 325 S HN 0.645 nan 8.310 nan 0.000 0.478 326 Q N 0.439 119.729 119.800 -0.851 0.000 2.299 326 Q HA 0.602 4.943 4.340 0.003 0.000 0.246 326 Q C -0.704 175.127 176.000 -0.282 0.000 0.935 326 Q CA -0.304 55.088 55.803 -0.685 0.000 0.887 326 Q CB 1.165 29.450 28.738 -0.756 0.000 1.223 326 Q HN 0.771 nan 8.270 nan 0.000 0.439 327 S N 0.740 116.342 115.700 -0.163 0.000 2.570 327 S HA 0.413 4.885 4.470 0.003 0.000 0.286 327 S C -0.215 174.331 174.600 -0.091 0.000 1.099 327 S CA -0.209 57.924 58.200 -0.112 0.000 0.913 327 S CB 1.600 64.743 63.200 -0.095 0.000 1.085 327 S HN 0.712 nan 8.310 nan 0.000 0.480 328 S N 0.811 116.454 115.700 -0.095 0.000 2.578 328 S HA 0.152 4.624 4.470 0.003 0.000 0.231 328 S C 0.673 175.174 174.600 -0.165 0.000 0.994 328 S CA 0.379 58.517 58.200 -0.103 0.000 0.956 328 S CB -0.138 63.022 63.200 -0.067 0.000 0.870 328 S HN 0.899 nan 8.310 nan 0.000 0.494 329 T N -1.826 112.627 114.554 -0.167 0.000 3.339 329 T HA 0.630 4.982 4.350 0.003 0.000 0.292 329 T C 0.786 175.347 174.700 -0.232 0.000 1.012 329 T CA 0.038 62.017 62.100 -0.202 0.000 0.937 329 T CB 0.054 68.831 68.868 -0.152 0.000 1.164 329 T HN 1.278 nan 8.240 nan 0.000 0.509 330 G N 1.009 109.673 108.800 -0.227 0.000 2.592 330 G HA2 0.003 3.965 3.960 0.003 0.000 0.684 330 G HA3 0.003 3.965 3.960 0.003 0.000 0.684 330 G C -0.497 174.338 174.900 -0.108 0.000 1.291 330 G CA -0.679 44.312 45.100 -0.181 0.000 0.891 330 G HN 0.461 nan 8.290 nan 0.000 0.544 331 T N 0.068 114.586 114.554 -0.061 0.000 2.884 331 T HA 0.485 4.837 4.350 0.003 0.000 0.298 331 T C 0.395 175.060 174.700 -0.059 0.000 0.998 331 T CA 0.151 62.231 62.100 -0.032 0.000 1.124 331 T CB 1.306 70.176 68.868 0.004 0.000 0.931 331 T HN 1.116 nan 8.240 nan 0.000 0.531 332 V N 4.997 124.885 119.914 -0.044 0.000 2.407 332 V HA 0.325 4.447 4.120 0.003 0.000 0.291 332 V C -0.006 176.089 176.094 0.002 0.000 1.018 332 V CA -0.713 61.567 62.300 -0.033 0.000 0.842 332 V CB 1.432 33.232 31.823 -0.039 0.000 0.996 332 V HN 0.893 nan 8.190 nan 0.000 0.426 333 M N 4.644 124.260 119.600 0.027 0.000 2.497 333 M HA 0.391 4.873 4.480 0.003 0.000 0.336 333 M C 0.943 177.292 176.300 0.081 0.000 1.378 333 M CA 0.182 55.511 55.300 0.050 0.000 1.375 333 M CB 0.537 33.174 32.600 0.062 0.000 1.337 333 M HN 0.820 nan 8.290 nan 0.000 0.461 334 G N 0.948 109.790 108.800 0.069 0.000 2.543 334 G HA2 0.517 4.479 3.960 0.003 0.000 0.267 334 G HA3 0.517 4.479 3.960 0.003 0.000 0.267 334 G C 0.847 175.811 174.900 0.107 0.000 1.406 334 G CA -0.005 45.144 45.100 0.082 0.000 1.048 334 G HN 0.696 nan 8.290 nan 0.000 0.548 335 A N -1.078 121.811 122.820 0.116 0.000 1.972 335 A HA -0.008 4.314 4.320 0.003 0.000 0.219 335 A C 2.559 180.230 177.584 0.145 0.000 1.169 335 A CA 2.754 54.877 52.037 0.143 0.000 0.635 335 A CB -0.941 18.193 19.000 0.223 0.000 0.810 335 A HN 1.304 nan 8.150 nan 0.000 0.446 336 V N -2.288 117.703 119.914 0.128 0.000 2.594 336 V HA -0.167 3.954 4.120 0.003 0.000 0.253 336 V C 2.003 178.190 176.094 0.154 0.000 1.069 336 V CA 1.654 64.030 62.300 0.127 0.000 1.082 336 V CB -0.820 31.068 31.823 0.108 0.000 0.680 336 V HN 0.399 nan 8.190 nan 0.000 0.469 337 I N -0.197 120.470 120.570 0.162 0.000 2.400 337 I HA -0.002 4.170 4.170 0.003 0.000 0.248 337 I C 2.613 178.933 176.117 0.339 0.000 1.109 337 I CA 1.659 63.088 61.300 0.215 0.000 1.425 337 I CB -0.875 37.204 38.000 0.132 0.000 1.094 337 I HN 0.319 nan 8.210 nan 0.000 0.425 338 M N 0.122 119.877 119.600 0.258 0.000 2.229 338 M HA -0.101 4.381 4.480 0.003 0.000 0.264 338 M C 0.535 176.980 176.300 0.243 0.000 1.063 338 M CA 0.855 56.319 55.300 0.273 0.000 1.114 338 M CB -0.328 32.358 32.600 0.142 0.000 1.387 338 M HN 0.111 nan 8.290 nan 0.000 0.420 339 E N 0.399 120.690 120.200 0.152 0.000 2.415 339 E HA 0.114 4.465 4.350 0.003 0.000 0.263 339 E C 0.956 177.543 176.600 -0.022 0.000 0.995 339 E CA 0.504 56.944 56.400 0.067 0.000 0.915 339 E CB 0.285 30.034 29.700 0.082 0.000 0.951 339 E HN 0.510 nan 8.360 nan 0.000 0.449 340 G N 2.835 111.588 108.800 -0.078 0.000 2.179 340 G HA2 -0.299 3.663 3.960 0.003 0.000 0.260 340 G HA3 -0.299 3.663 3.960 0.003 0.000 0.260 340 G C -0.138 174.483 174.900 -0.465 0.000 0.977 340 G CA -0.071 44.886 45.100 -0.240 0.000 0.641 340 G HN 0.442 nan 8.290 nan 0.000 0.533 341 F N -1.084 118.936 119.950 0.116 0.000 2.556 341 F HA 0.689 5.217 4.527 0.003 0.000 0.327 341 F C 0.023 175.906 175.800 0.140 0.000 1.059 341 F CA -1.578 56.507 58.000 0.141 0.000 0.953 341 F CB 1.341 40.456 39.000 0.192 0.000 1.227 341 F HN 0.001 nan 8.300 nan 0.000 0.478 342 Y N 2.201 122.593 120.300 0.154 0.000 2.335 342 Y HA 0.631 5.183 4.550 0.003 0.000 0.339 342 Y C -1.009 174.770 175.900 -0.202 0.000 0.987 342 Y CA -1.420 56.665 58.100 -0.025 0.000 1.140 342 Y CB 0.917 39.352 38.460 -0.042 0.000 1.173 342 Y HN 0.270 nan 8.280 nan 0.000 0.486 343 V N 7.376 126.964 119.914 -0.543 0.000 2.378 343 V HA 0.369 4.490 4.120 0.003 0.000 0.288 343 V C -0.711 174.800 176.094 -0.971 0.000 1.016 343 V CA -1.003 60.783 62.300 -0.858 0.000 0.840 343 V CB 1.388 32.767 31.823 -0.740 0.000 0.994 343 V HN 0.543 nan 8.190 nan 0.000 0.431 344 V N 5.668 124.951 119.914 -1.052 0.000 2.350 344 V HA 0.418 4.540 4.120 0.003 0.000 0.276 344 V C -0.410 175.171 176.094 -0.855 0.000 1.028 344 V CA -0.290 61.526 62.300 -0.807 0.000 0.860 344 V CB 1.077 32.552 31.823 -0.580 0.000 0.990 344 V HN 0.710 nan 8.190 nan 0.000 0.453 345 F N 3.010 122.460 119.950 -0.834 0.000 2.384 345 F HA 0.291 4.820 4.527 0.003 0.000 0.359 345 F C 0.732 176.175 175.800 -0.594 0.000 1.143 345 F CA -0.435 57.011 58.000 -0.924 0.000 1.216 345 F CB 0.524 38.441 39.000 -1.806 0.000 1.512 345 F HN 0.429 nan 8.300 nan 0.000 0.573 346 D N 3.001 123.287 120.400 -0.189 0.000 2.563 346 D HA 0.135 4.777 4.640 0.003 0.000 0.222 346 D C 1.375 177.702 176.300 0.046 0.000 1.145 346 D CA -0.005 53.959 54.000 -0.060 0.000 1.001 346 D CB 0.267 41.042 40.800 -0.041 0.000 1.049 346 D HN 0.422 nan 8.370 nan 0.000 0.515 347 R N 1.509 122.073 120.500 0.106 0.000 2.096 347 R HA -0.086 4.255 4.340 0.003 0.000 0.235 347 R C 2.107 178.526 176.300 0.197 0.000 1.127 347 R CA 1.383 57.636 56.100 0.254 0.000 0.968 347 R CB -0.042 30.449 30.300 0.317 0.000 0.861 347 R HN 0.358 nan 8.270 nan 0.000 0.440 348 A N 1.162 124.066 122.820 0.140 0.000 1.940 348 A HA -0.163 4.159 4.320 0.003 0.000 0.219 348 A C 1.749 179.369 177.584 0.060 0.000 1.176 348 A CA 1.369 53.467 52.037 0.101 0.000 0.631 348 A CB -0.192 18.856 19.000 0.079 0.000 0.814 348 A HN 0.228 nan 8.150 nan 0.000 0.446 349 R N -1.725 118.793 120.500 0.029 0.000 2.468 349 R HA 0.222 4.564 4.340 0.003 0.000 0.280 349 R C 0.002 176.312 176.300 0.016 0.000 0.963 349 R CA 0.176 56.270 56.100 -0.009 0.000 1.083 349 R CB 0.121 30.368 30.300 -0.089 0.000 1.200 349 R HN 0.471 nan 8.270 nan 0.000 0.541 350 K N 2.033 122.478 120.400 0.075 0.000 3.257 350 K HA -0.238 4.084 4.320 0.003 0.000 0.270 350 K C -1.113 175.554 176.600 0.112 0.000 0.984 350 K CA 0.830 57.184 56.287 0.113 0.000 0.739 350 K CB -0.648 31.895 32.500 0.073 0.000 1.351 350 K HN 0.451 nan 8.250 nan 0.000 0.463 351 R N -0.145 120.418 120.500 0.107 0.000 2.710 351 R HA 0.615 4.957 4.340 0.003 0.000 0.270 351 R C -0.907 175.457 176.300 0.106 0.000 1.021 351 R CA -1.167 55.010 56.100 0.128 0.000 0.889 351 R CB 1.121 31.474 30.300 0.087 0.000 1.243 351 R HN 0.073 nan 8.270 nan 0.000 0.464 352 I N 1.123 121.755 120.570 0.104 0.000 2.406 352 I HA 0.467 4.639 4.170 0.003 0.000 0.290 352 I C 0.090 176.101 176.117 -0.176 0.000 0.999 352 I CA -0.909 60.278 61.300 -0.188 0.000 1.124 352 I CB 2.286 40.090 38.000 -0.328 0.000 1.289 352 I HN 0.872 nan 8.210 nan 0.000 0.441 353 G N 5.172 113.633 108.800 -0.564 0.000 2.389 353 G HA2 0.723 4.685 3.960 0.003 0.000 0.328 353 G HA3 0.723 4.685 3.960 0.003 0.000 0.328 353 G C -1.331 173.023 174.900 -0.910 0.000 1.133 353 G CA -0.244 44.266 45.100 -0.983 0.000 0.891 353 G HN 0.328 nan 8.290 nan 0.000 0.485 354 F N 0.441 120.034 119.950 -0.594 0.000 2.540 354 F HA 0.729 5.257 4.527 0.003 0.000 0.317 354 F C 0.429 176.057 175.800 -0.286 0.000 1.104 354 F CA -0.542 57.233 58.000 -0.376 0.000 0.913 354 F CB 2.696 41.541 39.000 -0.258 0.000 1.170 354 F HN 0.711 nan 8.300 nan 0.000 0.450 355 A N 1.596 124.445 122.820 0.048 0.000 2.556 355 A HA 0.769 5.091 4.320 0.003 0.000 0.294 355 A C -1.355 176.466 177.584 0.395 0.000 1.091 355 A CA -0.860 51.274 52.037 0.162 0.000 0.704 355 A CB 1.174 20.136 19.000 -0.063 0.000 1.300 355 A HN 0.453 nan 8.150 nan 0.000 0.406 356 V N 1.719 121.857 119.914 0.373 0.000 2.540 356 V HA 0.225 4.347 4.120 0.003 0.000 0.297 356 V C 1.199 177.436 176.094 0.240 0.000 1.024 356 V CA 0.501 62.965 62.300 0.274 0.000 1.105 356 V CB 1.016 32.925 31.823 0.143 0.000 0.938 356 V HN 0.926 nan 8.190 nan 0.000 0.482 357 S N 4.066 119.856 115.700 0.150 0.000 2.580 357 S HA 0.419 4.890 4.470 0.003 0.000 0.274 357 S C 1.345 176.013 174.600 0.112 0.000 1.329 357 S CA -0.090 58.190 58.200 0.133 0.000 1.036 357 S CB 1.400 64.641 63.200 0.068 0.000 0.919 357 S HN 0.975 nan 8.310 nan 0.000 0.515 358 A N 2.447 125.283 122.820 0.026 0.000 2.070 358 A HA -0.036 4.286 4.320 0.003 0.000 0.220 358 A C 1.687 179.186 177.584 -0.142 0.000 1.159 358 A CA 1.284 53.296 52.037 -0.042 0.000 0.656 358 A CB -1.120 17.826 19.000 -0.091 0.000 0.800 358 A HN 1.245 nan 8.150 nan 0.000 0.453 359 c N 0.217 118.746 118.600 -0.117 0.000 2.438 359 c HA 0.618 5.189 4.570 0.003 0.000 0.366 359 c C 0.538 174.530 174.090 -0.164 0.000 1.390 359 c CA -0.826 55.401 56.329 -0.170 0.000 1.725 359 c CB -2.664 39.788 42.510 -0.097 0.000 2.664 359 c HN 0.621 nan 8.230 nan 0.000 0.578 360 H N -1.158 117.842 119.070 -0.117 0.000 2.544 360 H HA 0.586 5.143 4.556 0.003 0.000 0.365 360 H C -0.088 175.171 175.328 -0.115 0.000 1.268 360 H CA -0.920 55.039 56.048 -0.148 0.000 1.400 360 H CB 0.474 30.138 29.762 -0.164 0.000 1.538 360 H HN 0.228 nan 8.280 nan 0.000 0.597 361 V N 1.548 121.519 119.914 0.095 0.000 2.546 361 V HA 0.120 4.242 4.120 0.003 0.000 0.284 361 V C -0.698 175.521 176.094 0.209 0.000 1.050 361 V CA -0.453 61.870 62.300 0.038 0.000 0.981 361 V CB 0.277 32.046 31.823 -0.090 0.000 0.990 361 V HN 0.913 nan 8.190 nan 0.000 0.474 362 H N 4.435 123.492 119.070 -0.023 0.000 2.680 362 H HA 0.427 4.984 4.556 0.003 0.000 0.260 362 H C -0.186 175.078 175.328 -0.108 0.000 1.328 362 H CA -0.593 55.456 56.048 0.001 0.000 1.269 362 H CB 0.288 30.048 29.762 -0.004 0.000 1.446 362 H HN 0.885 nan 8.280 nan 0.000 0.527 363 D N 1.329 121.598 120.400 -0.217 0.000 2.357 363 D HA -0.050 4.591 4.640 0.003 0.000 0.242 363 D C 1.390 177.462 176.300 -0.380 0.000 1.153 363 D CA 0.121 53.950 54.000 -0.286 0.000 0.918 363 D CB 1.028 41.693 40.800 -0.225 0.000 1.181 363 D HN 0.656 nan 8.370 nan 0.000 0.435 364 E N 0.923 120.913 120.200 -0.351 0.000 2.216 364 E HA -0.069 4.283 4.350 0.003 0.000 0.192 364 E C 0.724 176.863 176.600 -0.769 0.000 0.988 364 E CA 0.689 56.723 56.400 -0.610 0.000 0.834 364 E CB 0.083 29.355 29.700 -0.713 0.000 0.772 364 E HN 0.606 nan 8.360 nan 0.000 0.479 365 F N -0.906 118.982 119.950 -0.104 0.000 2.817 365 F HA 0.362 4.890 4.527 0.002 0.000 0.333 365 F C 0.488 176.253 175.800 -0.058 0.000 1.085 365 F CA -0.473 57.488 58.000 -0.065 0.000 1.170 365 F CB 0.951 39.934 39.000 -0.029 0.000 1.066 365 F HN -0.332 nan 8.300 nan 0.000 0.564 366 R N -0.179 120.353 120.500 0.053 0.000 2.795 366 R HA 0.615 4.957 4.340 0.003 0.000 0.275 366 R C -0.781 175.491 176.300 -0.047 0.000 0.981 366 R CA -0.675 55.438 56.100 0.022 0.000 0.917 366 R CB 2.157 32.482 30.300 0.042 0.000 1.202 366 R HN -0.033 nan 8.270 nan 0.000 0.469 367 T N -1.406 113.126 114.554 -0.036 0.000 2.881 367 T HA 0.644 4.996 4.350 0.003 0.000 0.290 367 T C -0.071 174.592 174.700 -0.063 0.000 1.000 367 T CA -0.869 61.187 62.100 -0.072 0.000 0.978 367 T CB 1.744 70.566 68.868 -0.077 0.000 0.997 367 T HN 0.679 nan 8.240 nan 0.000 0.443 368 A N 2.408 125.169 122.820 -0.099 0.000 2.520 368 A HA 0.656 4.978 4.320 0.003 0.000 0.235 368 A C 0.683 178.256 177.584 -0.018 0.000 1.065 368 A CA 0.056 52.055 52.037 -0.064 0.000 0.764 368 A CB -0.601 18.278 19.000 -0.201 0.000 1.002 368 A HN 1.912 nan 8.150 nan 0.000 0.502 369 A N 1.000 123.900 122.820 0.133 0.000 2.606 369 A HA 0.646 4.968 4.320 0.003 0.000 0.293 369 A C -1.161 176.557 177.584 0.223 0.000 1.082 369 A CA -0.422 51.701 52.037 0.142 0.000 0.685 369 A CB 1.385 20.418 19.000 0.055 0.000 1.284 369 A HN 1.402 nan 8.150 nan 0.000 0.408 370 V N 1.554 121.568 119.914 0.166 0.000 2.407 370 V HA 0.544 4.666 4.120 0.003 0.000 0.291 370 V C -0.502 175.542 176.094 -0.084 0.000 1.018 370 V CA -0.274 62.050 62.300 0.041 0.000 0.842 370 V CB 1.112 33.009 31.823 0.122 0.000 0.996 370 V HN 0.909 nan 8.190 nan 0.000 0.426 371 E N 2.619 122.689 120.200 -0.217 0.000 2.272 371 E HA 0.810 5.162 4.350 0.003 0.000 0.269 371 E C -0.030 176.315 176.600 -0.425 0.000 0.877 371 E CA -0.590 55.679 56.400 -0.218 0.000 0.755 371 E CB 2.855 32.567 29.700 0.019 0.000 1.192 371 E HN 0.850 nan 8.360 nan 0.000 0.422 372 G N 1.857 110.232 108.800 -0.708 0.000 2.606 372 G HA2 0.517 4.478 3.960 0.003 0.000 0.300 372 G HA3 0.517 4.478 3.960 0.003 0.000 0.300 372 G C -2.838 171.866 174.900 -0.328 0.000 1.360 372 G CA -0.847 43.781 45.100 -0.787 0.000 0.783 372 G HN 0.364 nan 8.290 nan 0.000 0.484 373 P HA 0.642 nan 4.420 nan 0.000 0.277 373 P C -1.511 175.591 177.300 -0.329 0.000 1.240 373 P CA -0.246 62.817 63.100 -0.061 0.000 0.798 373 P CB 1.107 32.919 31.700 0.187 0.000 0.979 374 F N -0.302 119.666 119.950 0.030 0.000 2.563 374 F HA 0.376 4.905 4.527 0.003 0.000 0.316 374 F C 0.148 175.990 175.800 0.070 0.000 1.076 374 F CA -1.064 56.973 58.000 0.062 0.000 0.921 374 F CB 2.114 41.188 39.000 0.123 0.000 1.209 374 F HN 0.019 nan 8.300 nan 0.000 0.462 375 V N 2.873 122.915 119.914 0.214 0.000 2.407 375 V HA 0.770 4.891 4.120 0.003 0.000 0.278 375 V C -0.381 175.778 176.094 0.108 0.000 1.037 375 V CA 0.161 62.544 62.300 0.138 0.000 0.900 375 V CB 1.210 33.084 31.823 0.086 0.000 0.983 375 V HN 0.948 nan 8.190 nan 0.000 0.459 376 T N 4.162 118.764 114.554 0.080 0.000 2.778 376 T HA 0.598 4.950 4.350 0.003 0.000 0.293 376 T C -0.219 174.496 174.700 0.026 0.000 1.144 376 T CA -0.917 61.200 62.100 0.029 0.000 1.010 376 T CB 1.039 69.915 68.868 0.015 0.000 1.325 376 T HN 0.535 nan 8.240 nan 0.000 0.515 377 L N 1.625 122.853 121.223 0.008 0.000 2.473 377 L HA 0.404 4.745 4.340 0.003 0.000 0.265 377 L C 0.634 177.522 176.870 0.031 0.000 1.243 377 L CA -0.313 54.538 54.840 0.017 0.000 0.822 377 L CB 0.053 42.119 42.059 0.011 0.000 1.101 377 L HN 0.921 nan 8.230 nan 0.000 0.507 378 D N -0.475 119.945 120.400 0.033 0.000 2.650 378 D HA 0.179 4.820 4.640 0.003 0.000 0.255 378 D C 0.673 177.000 176.300 0.044 0.000 1.135 378 D CA -0.743 53.282 54.000 0.042 0.000 1.099 378 D CB 0.773 41.597 40.800 0.040 0.000 1.273 378 D HN 0.537 nan 8.370 nan 0.000 0.628 379 M N -0.383 119.246 119.600 0.049 0.000 2.159 379 M HA -0.144 4.337 4.480 0.003 0.000 0.263 379 M C 1.208 177.534 176.300 0.043 0.000 1.063 379 M CA 1.673 57.005 55.300 0.053 0.000 1.110 379 M CB -0.084 32.549 32.600 0.055 0.000 1.374 379 M HN 0.354 nan 8.290 nan 0.000 0.411 380 E N 0.979 121.197 120.200 0.030 0.000 2.085 380 E HA -0.196 4.155 4.350 0.003 0.000 0.194 380 E C 1.587 178.197 176.600 0.017 0.000 0.994 380 E CA 1.735 58.145 56.400 0.017 0.000 0.801 380 E CB -0.402 29.305 29.700 0.011 0.000 0.743 380 E HN 0.613 nan 8.360 nan 0.000 0.453 381 D N -1.218 119.194 120.400 0.021 0.000 2.234 381 D HA -0.033 4.609 4.640 0.003 0.000 0.205 381 D C 1.259 177.574 176.300 0.025 0.000 0.962 381 D CA 0.760 54.769 54.000 0.015 0.000 0.855 381 D CB 0.030 40.837 40.800 0.012 0.000 0.951 381 D HN 0.247 nan 8.370 nan 0.000 0.500 382 c N 0.195 118.822 118.600 0.046 0.000 3.364 382 c HA 0.372 4.944 4.570 0.003 0.000 0.340 382 c C 1.420 175.572 174.090 0.104 0.000 1.336 382 c CA -0.498 55.872 56.329 0.069 0.000 1.778 382 c CB 0.067 42.625 42.510 0.081 0.000 2.398 382 c HN 0.174 nan 8.230 nan 0.000 0.667 383 G N -0.390 108.469 108.800 0.099 0.000 2.467 383 G HA2 0.412 4.374 3.960 0.003 0.000 0.257 383 G HA3 0.412 4.374 3.960 0.003 0.000 0.257 383 G C -1.108 173.892 174.900 0.167 0.000 1.227 383 G CA 0.149 45.330 45.100 0.135 0.000 0.835 383 G HN 0.376 nan 8.290 nan 0.000 0.556 384 Y N 2.231 122.588 120.300 0.096 0.000 2.310 384 Y HA 0.432 4.984 4.550 0.003 0.000 0.326 384 Y C 0.183 176.135 175.900 0.085 0.000 1.151 384 Y CA -0.641 57.525 58.100 0.110 0.000 1.195 384 Y CB 0.944 39.509 38.460 0.175 0.000 1.210 384 Y HN 0.486 nan 8.280 nan 0.000 0.483 385 N N 0.000 118.284 118.700 -0.693 0.000 1.763 385 N HA 0.000 4.742 4.740 0.003 0.000 0.220 385 N CA 0.000 52.756 53.050 -0.490 0.000 0.885 385 N CB 0.000 38.337 38.487 -0.250 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667