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 3dv5_1_B 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 SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY 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 0.000 176.657 176.600 0.096 0.000 1.382 1 E CA 0.000 56.448 56.400 0.080 0.000 0.976 1 E CB 0.000 29.753 29.700 0.089 0.000 0.812 2 M N 1.193 120.846 119.600 0.087 0.000 2.382 2 M HA 0.182 4.669 4.480 0.011 0.000 0.247 2 M C 0.430 176.769 176.300 0.065 0.000 1.104 2 M CA 0.196 55.553 55.300 0.096 0.000 1.030 2 M CB 1.277 33.944 32.600 0.111 0.000 1.424 2 M HN -0.189 nan 8.290 nan 0.000 0.486 3 V N 2.276 122.216 119.914 0.043 0.000 2.655 3 V HA -0.078 4.048 4.120 0.011 0.000 0.300 3 V C 0.579 176.671 176.094 -0.004 0.000 1.044 3 V CA 0.820 63.132 62.300 0.020 0.000 1.095 3 V CB 0.594 32.421 31.823 0.007 0.000 0.952 3 V HN 0.584 nan 8.190 nan 0.000 0.485 4 D N 2.941 123.337 120.400 -0.006 0.000 2.981 4 D HA -0.179 4.467 4.640 0.011 0.000 0.223 4 D C 0.860 177.133 176.300 -0.046 0.000 1.151 4 D CA 1.097 55.082 54.000 -0.025 0.000 0.827 4 D CB -0.839 39.938 40.800 -0.039 0.000 1.101 4 D HN 0.867 nan 8.370 nan 0.000 0.426 5 N N 0.032 118.723 118.700 -0.015 0.000 2.322 5 N HA 0.066 4.812 4.740 0.011 0.000 0.194 5 N C 0.250 175.769 175.510 0.016 0.000 1.126 5 N CA 0.111 53.159 53.050 -0.003 0.000 0.845 5 N CB 0.044 38.579 38.487 0.081 0.000 0.976 5 N HN 0.389 nan 8.380 nan 0.000 0.475 6 L N 0.130 121.349 121.223 -0.007 0.000 2.334 6 L HA 0.602 4.948 4.340 0.011 0.000 0.273 6 L C 0.131 176.941 176.870 -0.101 0.000 1.013 6 L CA -0.894 53.927 54.840 -0.033 0.000 0.816 6 L CB 1.689 43.762 42.059 0.023 0.000 1.278 6 L HN -0.056 nan 8.230 nan 0.000 0.431 7 R N 0.782 121.074 120.500 -0.347 0.000 2.799 7 R HA 0.859 5.206 4.340 0.011 0.000 0.270 7 R C -0.657 175.152 176.300 -0.818 0.000 1.010 7 R CA -0.810 55.003 56.100 -0.478 0.000 0.916 7 R CB 2.240 32.276 30.300 -0.439 0.000 1.228 7 R HN 0.855 nan 8.270 nan 0.000 0.469 8 G N 0.533 109.048 108.800 -0.475 0.000 2.342 8 G HA2 0.375 4.341 3.960 0.011 0.000 0.297 8 G HA3 0.375 4.341 3.960 0.011 0.000 0.297 8 G C -1.714 173.087 174.900 -0.166 0.000 1.313 8 G CA -0.727 44.169 45.100 -0.340 0.000 0.830 8 G HN 0.235 nan 8.290 nan 0.000 0.506 9 K N 0.082 120.420 120.400 -0.104 0.000 2.375 9 K HA 0.639 4.966 4.320 0.011 0.000 0.249 9 K C -0.025 176.511 176.600 -0.106 0.000 0.942 9 K CA -0.658 55.589 56.287 -0.066 0.000 0.806 9 K CB 2.241 34.742 32.500 0.001 0.000 1.227 9 K HN 0.550 nan 8.250 nan 0.000 0.430 10 S N 0.590 116.246 115.700 -0.075 0.000 2.573 10 S HA 0.102 4.578 4.470 0.011 0.000 0.297 10 S C 1.236 175.820 174.600 -0.026 0.000 1.280 10 S CA 1.589 59.759 58.200 -0.049 0.000 1.061 10 S CB -0.320 62.878 63.200 -0.003 0.000 0.812 10 S HN 0.871 nan 8.310 nan 0.000 0.500 11 G N 3.870 112.662 108.800 -0.014 0.000 2.175 11 G HA2 -0.274 3.693 3.960 0.011 0.000 0.265 11 G HA3 -0.274 3.693 3.960 0.011 0.000 0.265 11 G C 0.340 175.252 174.900 0.020 0.000 0.979 11 G CA 0.860 45.967 45.100 0.011 0.000 0.663 11 G HN 0.775 nan 8.290 nan 0.000 0.533 12 Q N -0.488 119.321 119.800 0.015 0.000 2.135 12 Q HA 0.469 4.816 4.340 0.011 0.000 0.222 12 Q C 1.144 177.238 176.000 0.157 0.000 0.808 12 Q CA 0.156 56.027 55.803 0.114 0.000 1.049 12 Q CB 1.209 30.024 28.738 0.128 0.000 1.168 12 Q HN 1.591 nan 8.270 nan 0.000 0.483 13 G N 0.813 109.609 108.800 -0.006 0.000 2.828 13 G HA2 -0.282 3.684 3.960 0.011 0.000 0.463 13 G HA3 -0.282 3.684 3.960 0.011 0.000 0.463 13 G C -1.200 173.592 174.900 -0.180 0.000 1.394 13 G CA -0.815 44.261 45.100 -0.040 0.000 0.862 13 G HN 0.195 nan 8.290 nan 0.000 0.540 14 Y N -0.100 120.149 120.300 -0.086 0.000 2.393 14 Y HA 0.678 5.235 4.550 0.011 0.000 0.341 14 Y C 0.499 176.326 175.900 -0.123 0.000 0.988 14 Y CA -0.451 57.570 58.100 -0.132 0.000 1.078 14 Y CB 2.011 40.401 38.460 -0.117 0.000 1.203 14 Y HN 0.836 nan 8.280 nan 0.000 0.453 15 Y N 0.164 120.500 120.300 0.059 0.000 2.570 15 Y HA 0.856 5.418 4.550 0.021 0.000 0.345 15 Y C -1.570 174.357 175.900 0.044 0.000 1.014 15 Y CA -1.782 56.317 58.100 -0.001 0.000 1.063 15 Y CB 0.981 39.455 38.460 0.024 0.000 1.272 15 Y HN 0.453 nan 8.280 nan 0.000 0.477 16 V N 1.448 121.502 119.914 0.232 0.000 2.864 16 V HA 0.434 4.561 4.120 0.011 0.000 0.314 16 V C -0.839 175.375 176.094 0.201 0.000 1.073 16 V CA -0.892 61.508 62.300 0.166 0.000 0.956 16 V CB 1.858 33.713 31.823 0.053 0.000 1.023 16 V HN 0.992 nan 8.190 nan 0.000 0.435 17 E N 4.828 125.144 120.200 0.193 0.000 2.283 17 E HA 0.541 4.898 4.350 0.011 0.000 0.278 17 E C -0.891 175.744 176.600 0.059 0.000 1.027 17 E CA -0.323 56.166 56.400 0.147 0.000 0.843 17 E CB 1.021 30.827 29.700 0.176 0.000 1.062 17 E HN 0.692 nan 8.360 nan 0.000 0.401 18 M N 1.841 121.461 119.600 0.034 0.000 2.664 18 M HA 0.341 4.827 4.480 0.011 0.000 0.279 18 M C -0.816 175.490 176.300 0.009 0.000 1.275 18 M CA -0.944 54.354 55.300 -0.003 0.000 0.829 18 M CB 2.554 35.134 32.600 -0.033 0.000 1.727 18 M HN 0.571 nan 8.290 nan 0.000 0.459 19 T N -0.386 114.172 114.554 0.006 0.000 2.876 19 T HA 0.818 5.175 4.350 0.011 0.000 0.289 19 T C -0.790 173.919 174.700 0.015 0.000 1.014 19 T CA -0.799 61.307 62.100 0.009 0.000 0.986 19 T CB 1.558 70.431 68.868 0.008 0.000 1.021 19 T HN 0.699 nan 8.240 nan 0.000 0.458 20 V N -0.870 119.035 119.914 -0.015 0.000 2.789 20 V HA 0.994 5.120 4.120 0.011 0.000 0.311 20 V C 0.478 176.590 176.094 0.029 0.000 1.073 20 V CA 0.131 62.399 62.300 -0.052 0.000 0.921 20 V CB 0.627 32.253 31.823 -0.329 0.000 1.009 20 V HN 2.043 nan 8.190 nan 0.000 0.426 21 G N 3.168 112.024 108.800 0.093 0.000 2.796 21 G HA2 0.136 4.103 3.960 0.011 0.000 0.571 21 G HA3 0.136 4.103 3.960 0.011 0.000 0.571 21 G C -0.395 174.571 174.900 0.111 0.000 1.370 21 G CA -0.303 44.895 45.100 0.164 0.000 0.856 21 G HN 1.907 nan 8.290 nan 0.000 0.538 22 S N 2.204 117.970 115.700 0.109 0.000 2.779 22 S HA 0.674 5.150 4.470 0.011 0.000 0.293 22 S C -2.267 172.370 174.600 0.063 0.000 1.150 22 S CA -0.581 57.663 58.200 0.073 0.000 1.057 22 S CB 2.723 65.963 63.200 0.066 0.000 1.021 22 S HN 0.835 nan 8.310 nan 0.000 0.485 23 P HA 0.253 nan 4.420 nan 0.000 0.269 23 P C -2.896 174.432 177.300 0.046 0.000 1.215 23 P CA -1.450 61.673 63.100 0.038 0.000 0.780 23 P CB -0.695 31.019 31.700 0.024 0.000 0.898 24 P HA 0.053 nan 4.420 nan 0.000 0.261 24 P C -0.408 176.912 177.300 0.033 0.000 1.183 24 P CA 0.759 63.881 63.100 0.037 0.000 0.761 24 P CB 0.125 31.838 31.700 0.023 0.000 0.785 25 Q N 1.759 121.585 119.800 0.043 0.000 2.325 25 Q HA 0.301 4.647 4.340 0.011 0.000 0.262 25 Q C -0.232 175.779 176.000 0.019 0.000 0.968 25 Q CA -0.451 55.375 55.803 0.039 0.000 0.877 25 Q CB 1.137 29.929 28.738 0.089 0.000 1.253 25 Q HN 0.351 nan 8.270 nan 0.000 0.448 26 T N 3.810 118.371 114.554 0.012 0.000 2.869 26 T HA 0.541 4.897 4.350 0.011 0.000 0.295 26 T C -0.247 174.462 174.700 0.015 0.000 0.987 26 T CA -0.159 61.949 62.100 0.013 0.000 1.109 26 T CB 0.280 69.158 68.868 0.016 0.000 0.932 26 T HN 0.345 nan 8.240 nan 0.000 0.518 27 L N 3.008 124.245 121.223 0.023 0.000 2.506 27 L HA 0.450 4.796 4.340 0.011 0.000 0.257 27 L C -0.646 176.251 176.870 0.043 0.000 0.964 27 L CA -1.257 53.599 54.840 0.026 0.000 0.836 27 L CB 2.091 44.164 42.059 0.024 0.000 1.384 27 L HN 0.417 nan 8.230 nan 0.000 0.410 28 N N 2.861 121.573 118.700 0.019 0.000 2.434 28 N HA 0.493 5.239 4.740 0.011 0.000 0.272 28 N C -0.971 174.587 175.510 0.081 0.000 1.040 28 N CA -0.302 52.760 53.050 0.019 0.000 0.956 28 N CB 1.701 40.019 38.487 -0.282 0.000 1.108 28 N HN 0.323 nan 8.380 nan 0.000 0.481 29 I N 2.710 123.357 120.570 0.127 0.000 2.389 29 I HA 0.228 4.404 4.170 0.011 0.000 0.288 29 I C 0.195 176.317 176.117 0.008 0.000 0.999 29 I CA -0.914 60.438 61.300 0.087 0.000 1.129 29 I CB 1.322 39.367 38.000 0.074 0.000 1.288 29 I HN 0.261 nan 8.210 nan 0.000 0.444 30 L N 7.501 128.598 121.223 -0.209 0.000 2.513 30 L HA 0.091 4.437 4.340 0.011 0.000 0.272 30 L C -0.031 176.701 176.870 -0.230 0.000 1.187 30 L CA 0.423 55.014 54.840 -0.415 0.000 0.895 30 L CB 0.649 42.081 42.059 -1.045 0.000 1.147 30 L HN 0.329 nan 8.230 nan 0.000 0.483 31 V N 5.062 124.881 119.914 -0.157 0.000 2.389 31 V HA 0.199 4.326 4.120 0.011 0.000 0.264 31 V C -0.274 175.733 176.094 -0.146 0.000 1.049 31 V CA -0.266 61.942 62.300 -0.153 0.000 0.932 31 V CB 0.958 32.705 31.823 -0.127 0.000 1.011 31 V HN 0.742 nan 8.190 nan 0.000 0.475 32 D N 3.290 123.606 120.400 -0.139 0.000 2.440 32 D HA 0.220 4.866 4.640 0.011 0.000 0.252 32 D C 1.129 177.399 176.300 -0.049 0.000 1.180 32 D CA -0.206 53.747 54.000 -0.078 0.000 0.894 32 D CB 1.706 42.481 40.800 -0.042 0.000 1.111 32 D HN 0.580 nan 8.370 nan 0.000 0.544 33 T N -0.149 114.371 114.554 -0.057 0.000 3.160 33 T HA 0.110 4.467 4.350 0.011 0.000 0.257 33 T C 1.515 176.340 174.700 0.208 0.000 1.147 33 T CA 0.369 62.480 62.100 0.019 0.000 1.064 33 T CB 0.130 68.868 68.868 -0.217 0.000 0.949 33 T HN 0.296 nan 8.240 nan 0.000 0.526 34 G N 0.764 109.657 108.800 0.156 0.000 3.189 34 G HA2 0.440 4.406 3.960 0.011 0.000 0.225 34 G HA3 0.440 4.406 3.960 0.011 0.000 0.225 34 G C 0.309 175.337 174.900 0.214 0.000 1.159 34 G CA 0.121 45.354 45.100 0.223 0.000 0.763 34 G HN 0.786 nan 8.290 nan 0.000 0.549 35 S N -2.088 113.697 115.700 0.141 0.000 2.688 35 S HA 0.637 5.113 4.470 0.011 0.000 0.275 35 S C -0.081 174.555 174.600 0.060 0.000 1.175 35 S CA -0.251 58.018 58.200 0.115 0.000 0.818 35 S CB 1.714 65.097 63.200 0.304 0.000 1.157 35 S HN -0.072 nan 8.310 nan 0.000 0.482 36 S N 0.141 115.873 115.700 0.053 0.000 2.900 36 S HA 0.388 4.864 4.470 0.011 0.000 0.253 36 S C -0.572 174.109 174.600 0.134 0.000 1.029 36 S CA -0.434 57.803 58.200 0.062 0.000 1.096 36 S CB -0.343 62.864 63.200 0.012 0.000 1.067 36 S HN 0.673 nan 8.310 nan 0.000 0.610 37 N N 1.270 120.087 118.700 0.196 0.000 2.430 37 N HA 0.443 5.190 4.740 0.011 0.000 0.292 37 N C -1.282 174.443 175.510 0.358 0.000 1.051 37 N CA -0.421 52.797 53.050 0.280 0.000 0.917 37 N CB 1.034 39.726 38.487 0.342 0.000 1.164 37 N HN 0.284 nan 8.380 nan 0.000 0.484 38 F N 1.996 122.027 119.950 0.134 0.000 2.391 38 F HA 0.663 5.198 4.527 0.014 0.000 0.359 38 F C -0.418 175.390 175.800 0.015 0.000 1.122 38 F CA -0.679 57.352 58.000 0.051 0.000 1.120 38 F CB 0.348 39.374 39.000 0.043 0.000 1.142 38 F HN 0.455 nan 8.300 nan 0.000 0.483 39 A N 5.789 128.565 122.820 -0.073 0.000 2.475 39 A HA 0.756 5.082 4.320 0.011 0.000 0.301 39 A C -1.460 175.902 177.584 -0.371 0.000 1.059 39 A CA -0.528 51.256 52.037 -0.422 0.000 0.710 39 A CB 1.840 20.364 19.000 -0.793 0.000 1.288 39 A HN 0.971 nan 8.150 nan 0.000 0.408 40 V N -0.716 118.979 119.914 -0.364 0.000 2.925 40 V HA 0.911 5.037 4.120 0.011 0.000 0.311 40 V C 0.309 176.402 176.094 -0.002 0.000 1.104 40 V CA -0.198 62.026 62.300 -0.126 0.000 0.954 40 V CB 1.307 33.016 31.823 -0.190 0.000 1.022 40 V HN 1.826 nan 8.190 nan 0.000 0.427 41 G N 1.864 110.759 108.800 0.157 0.000 2.272 41 G HA2 0.515 4.482 3.960 0.011 0.000 0.247 41 G HA3 0.515 4.482 3.960 0.011 0.000 0.247 41 G C 0.536 175.483 174.900 0.078 0.000 1.272 41 G CA 0.204 45.364 45.100 0.100 0.000 0.921 41 G HN 2.010 nan 8.290 nan 0.000 0.495 42 A N 1.542 124.345 122.820 -0.028 0.000 2.609 42 A HA 0.784 5.111 4.320 0.011 0.000 0.286 42 A C 0.691 178.033 177.584 -0.405 0.000 1.138 42 A CA 0.704 52.715 52.037 -0.043 0.000 0.960 42 A CB 0.149 19.137 19.000 -0.019 0.000 1.208 42 A HN 1.847 nan 8.150 nan 0.000 0.541 43 A N -0.042 122.369 122.820 -0.682 0.000 2.594 43 A HA 0.753 5.079 4.320 0.011 0.000 0.295 43 A C -3.287 173.787 177.584 -0.851 0.000 1.071 43 A CA -1.440 50.099 52.037 -0.830 0.000 0.685 43 A CB 0.533 19.334 19.000 -0.332 0.000 1.285 43 A HN 0.020 nan 8.150 nan 0.000 0.405 44 P HA 0.229 nan 4.420 nan 0.000 0.265 44 P C -0.773 176.467 177.300 -0.101 0.000 1.187 44 P CA 0.796 63.756 63.100 -0.234 0.000 0.766 44 P CB 0.159 31.801 31.700 -0.097 0.000 0.820 45 H N 2.812 121.788 119.070 -0.156 0.000 3.112 45 H HA 0.175 4.729 4.556 -0.003 0.000 0.347 45 H C -2.245 172.994 175.328 -0.149 0.000 1.188 45 H CA -1.602 54.338 56.048 -0.180 0.000 1.240 45 H CB 1.741 31.351 29.762 -0.253 0.000 1.920 45 H HN 0.143 nan 8.280 nan 0.000 0.535 46 P HA -0.086 nan 4.420 nan 0.000 0.217 46 P C 0.967 178.420 177.300 0.255 0.000 1.151 46 P CA 1.501 64.502 63.100 -0.164 0.000 0.849 46 P CB -0.005 31.408 31.700 -0.479 0.000 0.787 47 F N -2.126 117.998 119.950 0.291 0.000 2.727 47 F HA 0.177 4.706 4.527 0.003 0.000 0.302 47 F C 0.820 176.514 175.800 -0.177 0.000 1.097 47 F CA -0.636 57.401 58.000 0.062 0.000 1.330 47 F CB 0.181 39.213 39.000 0.054 0.000 1.084 47 F HN -0.214 nan 8.300 nan 0.000 0.578 48 L N 0.497 121.734 121.223 0.025 0.000 2.264 48 L HA 0.236 4.582 4.340 0.011 0.000 0.289 48 L C 0.920 177.815 176.870 0.043 0.000 1.044 48 L CA -0.330 54.412 54.840 -0.163 0.000 0.807 48 L CB 1.031 42.942 42.059 -0.247 0.000 1.192 48 L HN 0.222 nan 8.230 nan 0.000 0.425 49 H N 3.319 122.342 119.070 -0.078 0.000 2.495 49 H HA 0.030 4.582 4.556 -0.007 0.000 0.287 49 H C 0.243 175.538 175.328 -0.055 0.000 1.033 49 H CA 0.240 56.254 56.048 -0.057 0.000 1.307 49 H CB 0.370 30.087 29.762 -0.076 0.000 1.401 49 H HN 0.548 nan 8.280 nan 0.000 0.555 50 R N -0.809 119.727 120.500 0.060 0.000 2.752 50 R HA 0.310 4.657 4.340 0.011 0.000 0.277 50 R C -2.020 174.301 176.300 0.035 0.000 1.024 50 R CA -1.056 55.028 56.100 -0.026 0.000 0.866 50 R CB 1.282 31.551 30.300 -0.052 0.000 1.278 50 R HN 0.067 nan 8.270 nan 0.000 0.473 51 Y N -2.272 118.010 120.300 -0.031 0.000 2.689 51 Y HA 0.513 5.049 4.550 -0.023 0.000 0.333 51 Y C -1.754 174.175 175.900 0.048 0.000 1.208 51 Y CA -1.711 56.377 58.100 -0.021 0.000 1.055 51 Y CB 0.525 38.948 38.460 -0.061 0.000 1.304 51 Y HN 0.630 nan 8.280 nan 0.000 0.455 52 Y N 2.777 123.181 120.300 0.175 0.000 2.465 52 Y HA 0.379 4.932 4.550 0.005 0.000 0.331 52 Y C -0.557 175.417 175.900 0.123 0.000 1.102 52 Y CA -0.631 57.503 58.100 0.057 0.000 1.358 52 Y CB 0.937 39.389 38.460 -0.014 0.000 1.213 52 Y HN 0.693 nan 8.280 nan 0.000 0.525 53 Q N 7.125 126.838 119.800 -0.145 0.000 2.506 53 Q HA 0.299 4.645 4.340 0.011 0.000 0.242 53 Q C 0.900 176.571 176.000 -0.548 0.000 1.060 53 Q CA -0.445 55.200 55.803 -0.264 0.000 0.826 53 Q CB 1.021 29.672 28.738 -0.146 0.000 1.169 53 Q HN 0.800 nan 8.270 nan 0.000 0.521 54 R N 1.169 121.108 120.500 -0.934 0.000 2.117 54 R HA -0.227 4.119 4.340 0.011 0.000 0.243 54 R C 2.133 178.115 176.300 -0.529 0.000 1.143 54 R CA 1.670 57.121 56.100 -1.082 0.000 0.968 54 R CB 0.034 29.434 30.300 -1.499 0.000 0.863 54 R HN 0.606 nan 8.270 nan 0.000 0.444 55 Q N 1.120 120.724 119.800 -0.327 0.000 2.226 55 Q HA -0.147 4.199 4.340 0.011 0.000 0.204 55 Q C 1.641 177.592 176.000 -0.082 0.000 0.975 55 Q CA 1.479 57.196 55.803 -0.145 0.000 0.866 55 Q CB -0.227 28.451 28.738 -0.100 0.000 0.915 55 Q HN 0.445 nan 8.270 nan 0.000 0.440 56 L N 1.076 122.240 121.223 -0.098 0.000 2.591 56 L HA 0.189 4.535 4.340 0.011 0.000 0.228 56 L C 0.996 177.868 176.870 0.004 0.000 1.133 56 L CA -0.032 54.784 54.840 -0.041 0.000 0.880 56 L CB 0.172 42.204 42.059 -0.045 0.000 1.033 56 L HN 0.015 nan 8.230 nan 0.000 0.450 57 S N -0.490 115.221 115.700 0.019 0.000 2.438 57 S HA 0.185 4.662 4.470 0.011 0.000 0.316 57 S C 1.185 175.864 174.600 0.132 0.000 1.084 57 S CA -0.448 57.815 58.200 0.104 0.000 1.107 57 S CB 1.325 64.644 63.200 0.198 0.000 0.981 57 S HN 0.300 nan 8.310 nan 0.000 0.466 58 S N 3.017 118.778 115.700 0.102 0.000 2.481 58 S HA -0.081 4.396 4.470 0.011 0.000 0.231 58 S C 1.414 176.074 174.600 0.099 0.000 0.996 58 S CA 1.083 59.336 58.200 0.089 0.000 0.942 58 S CB -0.700 62.535 63.200 0.059 0.000 0.768 58 S HN 0.850 nan 8.310 nan 0.000 0.520 59 T N -2.187 112.440 114.554 0.122 0.000 3.086 59 T HA 0.229 4.586 4.350 0.011 0.000 0.250 59 T C 0.190 174.971 174.700 0.136 0.000 1.074 59 T CA -0.607 61.557 62.100 0.105 0.000 0.988 59 T CB -0.702 68.222 68.868 0.092 0.000 0.988 59 T HN 0.437 nan 8.240 nan 0.000 0.530 60 Y N 3.126 123.473 120.300 0.079 0.000 2.425 60 Y HA 0.443 5.006 4.550 0.022 0.000 0.331 60 Y C 0.064 176.002 175.900 0.063 0.000 1.157 60 Y CA -1.126 57.031 58.100 0.095 0.000 1.372 60 Y CB 0.447 38.958 38.460 0.085 0.000 1.253 60 Y HN 0.048 nan 8.280 nan 0.000 0.536 61 R N 4.862 124.846 120.500 -0.860 0.000 2.532 61 R HA 0.185 4.531 4.340 0.011 0.000 0.297 61 R C -1.476 174.305 176.300 -0.865 0.000 0.984 61 R CA -1.043 54.640 56.100 -0.694 0.000 0.884 61 R CB 1.347 31.483 30.300 -0.274 0.000 1.182 61 R HN 0.661 nan 8.270 nan 0.000 0.442 62 D N 3.031 123.063 120.400 -0.612 0.000 2.308 62 D HA 0.089 4.735 4.640 0.011 0.000 0.251 62 D C 0.613 176.850 176.300 -0.106 0.000 1.127 62 D CA -0.057 53.799 54.000 -0.240 0.000 0.876 62 D CB 1.339 42.126 40.800 -0.021 0.000 1.176 62 D HN 0.486 nan 8.370 nan 0.000 0.446 63 L N 3.339 124.545 121.223 -0.028 0.000 2.585 63 L HA 0.182 4.529 4.340 0.011 0.000 0.226 63 L C 0.915 177.796 176.870 0.019 0.000 1.113 63 L CA -0.084 54.754 54.840 -0.002 0.000 0.876 63 L CB 0.003 42.076 42.059 0.023 0.000 1.072 63 L HN 0.447 nan 8.230 nan 0.000 0.468 64 R N 0.870 121.389 120.500 0.032 0.000 3.416 64 R HA -0.175 4.171 4.340 0.011 0.000 0.263 64 R C -0.630 175.695 176.300 0.041 0.000 1.053 64 R CA 0.701 56.824 56.100 0.038 0.000 0.705 64 R CB -1.816 28.498 30.300 0.024 0.000 1.124 64 R HN 0.340 nan 8.270 nan 0.000 0.444 65 K N -0.458 119.973 120.400 0.053 0.000 2.501 65 K HA 0.409 4.735 4.320 0.011 0.000 0.252 65 K C 0.300 176.944 176.600 0.073 0.000 0.934 65 K CA -0.252 56.068 56.287 0.054 0.000 0.797 65 K CB 2.338 34.869 32.500 0.050 0.000 1.270 65 K HN 0.158 nan 8.250 nan 0.000 0.431 66 G N 0.639 109.481 108.800 0.070 0.000 2.580 66 G HA2 0.547 4.514 3.960 0.011 0.000 0.278 66 G HA3 0.547 4.514 3.960 0.011 0.000 0.278 66 G C -1.023 173.940 174.900 0.106 0.000 1.212 66 G CA -0.384 44.770 45.100 0.090 0.000 0.939 66 G HN 0.336 nan 8.290 nan 0.000 0.513 67 V N -0.411 119.590 119.914 0.144 0.000 3.120 67 V HA 0.725 4.851 4.120 0.011 0.000 0.303 67 V C -2.156 174.024 176.094 0.144 0.000 1.238 67 V CA -0.952 61.432 62.300 0.139 0.000 1.008 67 V CB 1.963 33.895 31.823 0.182 0.000 1.064 67 V HN 0.970 nan 8.190 nan 0.000 0.434 68 Y N 4.539 124.743 120.300 -0.161 0.000 2.457 68 Y HA 0.819 5.375 4.550 0.009 0.000 0.343 68 Y C -1.544 174.004 175.900 -0.587 0.000 0.994 68 Y CA -0.720 57.184 58.100 -0.327 0.000 1.031 68 Y CB 2.315 40.655 38.460 -0.201 0.000 1.246 68 Y HN 0.520 nan 8.280 nan 0.000 0.449 69 V N 8.374 127.278 119.914 -1.685 0.000 2.482 69 V HA 0.486 4.613 4.120 0.011 0.000 0.295 69 V C -2.653 172.416 176.094 -1.709 0.000 1.026 69 V CA -1.479 59.817 62.300 -1.674 0.000 0.856 69 V CB 2.082 32.788 31.823 -1.862 0.000 1.001 69 V HN 0.671 nan 8.190 nan 0.000 0.424 70 P HA 0.490 nan 4.420 nan 0.000 0.303 70 P C -1.417 175.548 177.300 -0.558 0.000 1.370 70 P CA -0.446 62.192 63.100 -0.769 0.000 0.854 70 P CB 1.271 32.723 31.700 -0.414 0.000 0.946 71 Y N 0.489 120.673 120.300 -0.194 0.000 2.453 71 Y HA 0.235 4.790 4.550 0.009 0.000 0.344 71 Y C 2.497 178.380 175.900 -0.028 0.000 1.323 71 Y CA -0.127 57.931 58.100 -0.069 0.000 1.526 71 Y CB -0.303 38.164 38.460 0.013 0.000 1.603 71 Y HN 0.197 nan 8.280 nan 0.000 0.563 72 T N -0.308 114.356 114.554 0.184 0.000 2.788 72 T HA -0.124 4.233 4.350 0.011 0.000 0.268 72 T C -0.008 174.746 174.700 0.090 0.000 1.044 72 T CA 1.402 63.556 62.100 0.088 0.000 1.139 72 T CB -0.229 68.672 68.868 0.055 0.000 0.867 72 T HN 0.408 nan 8.240 nan 0.000 0.454 73 Q N -0.668 119.211 119.800 0.130 0.000 2.263 73 Q HA 0.526 4.873 4.340 0.011 0.000 0.266 73 Q C -0.424 175.686 176.000 0.183 0.000 1.002 73 Q CA -0.507 55.367 55.803 0.119 0.000 0.790 73 Q CB 2.448 31.235 28.738 0.082 0.000 1.272 73 Q HN 0.422 nan 8.270 nan 0.000 0.435 74 G N 2.248 111.166 108.800 0.197 0.000 2.650 74 G HA2 0.002 3.968 3.960 0.011 0.000 0.686 74 G HA3 0.002 3.968 3.960 0.011 0.000 0.686 74 G C -1.377 173.692 174.900 0.283 0.000 1.205 74 G CA -0.498 44.772 45.100 0.282 0.000 0.781 74 G HN 0.649 nan 8.290 nan 0.000 0.648 75 K N -0.483 120.039 120.400 0.204 0.000 2.642 75 K HA 0.762 5.088 4.320 0.011 0.000 0.290 75 K C -0.791 175.761 176.600 -0.080 0.000 1.006 75 K CA -1.001 55.224 56.287 -0.103 0.000 0.869 75 K CB 1.621 34.038 32.500 -0.138 0.000 1.499 75 K HN 1.760 nan 8.250 nan 0.000 0.403 76 W N 0.463 121.605 121.300 -0.263 0.000 3.066 76 W HA 0.526 5.198 4.660 0.020 0.000 0.330 76 W C -1.710 174.746 176.519 -0.106 0.000 1.253 76 W CA -0.703 56.520 57.345 -0.203 0.000 1.187 76 W CB 0.990 30.199 29.460 -0.419 0.000 1.434 76 W HN 0.916 nan 8.180 nan 0.000 0.572 77 E N 1.196 121.675 120.200 0.465 0.000 2.393 77 E HA 0.834 5.191 4.350 0.011 0.000 0.273 77 E C -0.656 176.206 176.600 0.436 0.000 0.918 77 E CA -0.830 55.813 56.400 0.405 0.000 0.773 77 E CB 2.618 32.482 29.700 0.274 0.000 1.275 77 E HN 0.829 nan 8.360 nan 0.000 0.451 78 G N 0.735 109.753 108.800 0.365 0.000 2.561 78 G HA2 0.277 4.244 3.960 0.011 0.000 0.310 78 G HA3 0.277 4.244 3.960 0.011 0.000 0.310 78 G C -1.448 173.558 174.900 0.177 0.000 1.292 78 G CA -0.672 44.563 45.100 0.225 0.000 0.811 78 G HN 0.375 nan 8.290 nan 0.000 0.482 79 E N 0.321 120.597 120.200 0.128 0.000 2.171 79 E HA 0.465 4.821 4.350 0.011 0.000 0.271 79 E C -0.296 176.388 176.600 0.141 0.000 0.916 79 E CA -0.416 56.058 56.400 0.123 0.000 0.774 79 E CB 1.922 31.684 29.700 0.104 0.000 1.128 79 E HN 0.336 nan 8.360 nan 0.000 0.403 80 L N 1.693 122.997 121.223 0.136 0.000 2.417 80 L HA 0.584 4.930 4.340 0.011 0.000 0.268 80 L C 0.890 177.841 176.870 0.135 0.000 1.158 80 L CA 0.000 54.920 54.840 0.132 0.000 0.819 80 L CB 1.008 43.134 42.059 0.111 0.000 1.112 80 L HN 0.617 nan 8.230 nan 0.000 0.458 81 G N 0.271 109.153 108.800 0.137 0.000 2.488 81 G HA2 0.531 4.497 3.960 0.011 0.000 0.301 81 G HA3 0.531 4.497 3.960 0.011 0.000 0.301 81 G C -1.285 173.670 174.900 0.092 0.000 1.339 81 G CA -0.075 45.080 45.100 0.092 0.000 0.803 81 G HN 0.603 nan 8.290 nan 0.000 0.482 82 T N -1.987 112.578 114.554 0.019 0.000 2.906 82 T HA 0.791 5.148 4.350 0.011 0.000 0.295 82 T C -1.483 173.281 174.700 0.107 0.000 1.075 82 T CA -0.607 61.535 62.100 0.071 0.000 1.005 82 T CB 2.957 71.846 68.868 0.035 0.000 1.136 82 T HN 0.734 nan 8.240 nan 0.000 0.498 83 D N -0.157 120.332 120.400 0.148 0.000 2.710 83 D HA 0.306 4.953 4.640 0.011 0.000 0.276 83 D C -0.997 175.387 176.300 0.141 0.000 1.267 83 D CA -0.652 53.452 54.000 0.174 0.000 0.772 83 D CB 1.681 42.647 40.800 0.278 0.000 1.299 83 D HN 0.694 nan 8.370 nan 0.000 0.421 84 L N 0.997 122.295 121.223 0.124 0.000 2.380 84 L HA 0.520 4.867 4.340 0.011 0.000 0.273 84 L C -0.091 176.850 176.870 0.118 0.000 1.138 84 L CA -0.547 54.356 54.840 0.106 0.000 0.832 84 L CB 1.059 43.166 42.059 0.079 0.000 1.124 84 L HN 0.094 nan 8.230 nan 0.000 0.454 85 V N 2.136 122.137 119.914 0.145 0.000 2.789 85 V HA 0.558 4.685 4.120 0.011 0.000 0.311 85 V C -0.294 175.880 176.094 0.133 0.000 1.073 85 V CA -0.403 61.994 62.300 0.162 0.000 0.921 85 V CB 2.285 34.281 31.823 0.289 0.000 1.009 85 V HN 0.856 nan 8.190 nan 0.000 0.426 86 S N 3.063 118.811 115.700 0.080 0.000 2.627 86 S HA 0.734 5.211 4.470 0.011 0.000 0.283 86 S C -0.989 173.622 174.600 0.018 0.000 1.127 86 S CA -0.544 57.689 58.200 0.055 0.000 0.863 86 S CB 1.946 65.163 63.200 0.027 0.000 1.121 86 S HN 0.552 nan 8.310 nan 0.000 0.479 87 I N 2.743 123.323 120.570 0.015 0.000 2.495 87 I HA 0.269 4.446 4.170 0.011 0.000 0.277 87 I C -2.033 174.061 176.117 -0.038 0.000 1.045 87 I CA -2.151 59.144 61.300 -0.009 0.000 1.135 87 I CB 1.835 39.846 38.000 0.019 0.000 1.241 87 I HN 0.391 nan 8.210 nan 0.000 0.469 88 P HA -0.206 nan 4.420 nan 0.000 0.217 88 P C 0.423 177.534 177.300 -0.315 0.000 1.162 88 P CA 1.631 64.575 63.100 -0.260 0.000 0.901 88 P CB 0.049 31.510 31.700 -0.399 0.000 0.793 89 H N -0.907 118.187 119.070 0.040 0.000 2.498 89 H HA 0.566 5.128 4.556 0.010 0.000 0.239 89 H C 0.953 176.308 175.328 0.045 0.000 1.586 89 H CA 0.106 56.179 56.048 0.041 0.000 1.164 89 H CB -0.365 29.423 29.762 0.042 0.000 1.597 89 H HN 0.140 nan 8.280 nan 0.000 0.516 90 G N 0.959 109.817 108.800 0.097 0.000 2.815 90 G HA2 0.264 4.230 3.960 0.011 0.000 0.305 90 G HA3 0.264 4.230 3.960 0.011 0.000 0.305 90 G C -2.768 172.176 174.900 0.072 0.000 1.277 90 G CA -1.216 43.939 45.100 0.092 0.000 0.795 90 G HN -0.025 nan 8.290 nan 0.000 0.528 91 P HA 0.025 nan 4.420 nan 0.000 0.266 91 P C -0.480 176.840 177.300 0.034 0.000 1.195 91 P CA 0.095 63.227 63.100 0.053 0.000 0.768 91 P CB 0.722 32.449 31.700 0.044 0.000 0.838 92 N N 1.907 120.624 118.700 0.028 0.000 2.971 92 N HA 0.227 4.973 4.740 0.011 0.000 0.294 92 N C -0.132 175.381 175.510 0.004 0.000 1.210 92 N CA -0.488 52.572 53.050 0.016 0.000 1.157 92 N CB -0.200 38.297 38.487 0.018 0.000 1.450 92 N HN 0.232 nan 8.380 nan 0.000 0.527 93 V N -1.503 118.412 119.914 0.002 0.000 3.181 93 V HA 0.649 4.775 4.120 0.011 0.000 0.308 93 V C -0.380 175.713 176.094 -0.002 0.000 1.214 93 V CA -0.709 61.583 62.300 -0.013 0.000 1.053 93 V CB 1.910 33.711 31.823 -0.037 0.000 1.069 93 V HN -0.000 nan 8.190 nan 0.000 0.441 94 T N 1.697 116.246 114.554 -0.010 0.000 2.886 94 T HA 0.795 5.151 4.350 0.011 0.000 0.292 94 T C -0.668 174.030 174.700 -0.004 0.000 1.012 94 T CA -0.217 61.889 62.100 0.011 0.000 0.982 94 T CB 1.482 70.358 68.868 0.014 0.000 1.018 94 T HN 1.715 nan 8.240 nan 0.000 0.451 95 V N 1.219 121.146 119.914 0.021 0.000 3.007 95 V HA 0.752 4.878 4.120 0.011 0.000 0.311 95 V C -0.607 175.515 176.094 0.047 0.000 1.120 95 V CA -1.507 60.788 62.300 -0.009 0.000 0.980 95 V CB 2.056 33.815 31.823 -0.106 0.000 1.033 95 V HN 0.843 nan 8.190 nan 0.000 0.429 96 R N 1.947 122.463 120.500 0.026 0.000 2.254 96 R HA 0.820 5.167 4.340 0.011 0.000 0.318 96 R C -0.279 176.068 176.300 0.078 0.000 1.031 96 R CA 0.417 56.554 56.100 0.062 0.000 0.905 96 R CB 1.047 31.369 30.300 0.036 0.000 1.050 96 R HN 1.319 nan 8.270 nan 0.000 0.456 97 A N 3.836 126.752 122.820 0.160 0.000 2.485 97 A HA 0.448 4.775 4.320 0.011 0.000 0.292 97 A C -1.163 176.560 177.584 0.232 0.000 1.147 97 A CA -1.066 51.102 52.037 0.218 0.000 0.750 97 A CB 1.390 20.641 19.000 0.418 0.000 1.331 97 A HN 0.764 nan 8.150 nan 0.000 0.419 98 N N 0.298 119.141 118.700 0.239 0.000 2.520 98 N HA 0.475 5.221 4.740 0.011 0.000 0.273 98 N C -1.007 174.640 175.510 0.229 0.000 1.155 98 N CA 0.531 53.700 53.050 0.199 0.000 0.967 98 N CB 0.680 39.272 38.487 0.175 0.000 1.092 98 N HN 0.503 nan 8.380 nan 0.000 0.457 99 I N 0.868 121.503 120.570 0.109 0.000 2.534 99 I HA 0.333 4.509 4.170 0.011 0.000 0.288 99 I C -0.379 175.726 176.117 -0.019 0.000 1.077 99 I CA -1.001 60.247 61.300 -0.086 0.000 1.051 99 I CB 1.975 39.859 38.000 -0.192 0.000 1.234 99 I HN 0.349 nan 8.210 nan 0.000 0.425 100 A N 4.831 127.597 122.820 -0.090 0.000 2.252 100 A HA 0.787 5.113 4.320 0.011 0.000 0.309 100 A C 0.218 177.717 177.584 -0.141 0.000 1.285 100 A CA -0.456 51.561 52.037 -0.033 0.000 0.900 100 A CB 0.639 19.664 19.000 0.042 0.000 1.157 100 A HN 0.815 nan 8.150 nan 0.000 0.536 101 A N 4.033 126.850 122.820 -0.004 0.000 2.376 101 A HA 0.516 4.843 4.320 0.011 0.000 0.298 101 A C 0.143 177.693 177.584 -0.058 0.000 1.271 101 A CA -0.297 51.741 52.037 0.002 0.000 0.926 101 A CB -0.492 18.537 19.000 0.049 0.000 1.141 101 A HN 0.776 nan 8.150 nan 0.000 0.539 102 I N 3.479 123.956 120.570 -0.155 0.000 2.587 102 I HA 0.016 4.192 4.170 0.011 0.000 0.284 102 I C 1.529 177.648 176.117 0.003 0.000 1.134 102 I CA 0.451 61.677 61.300 -0.124 0.000 1.410 102 I CB 0.939 38.805 38.000 -0.224 0.000 1.392 102 I HN 0.856 nan 8.210 nan 0.000 0.545 103 T N 1.164 115.754 114.554 0.060 0.000 3.000 103 T HA 0.266 4.622 4.350 0.011 0.000 0.248 103 T C 0.414 175.167 174.700 0.088 0.000 1.034 103 T CA -0.097 62.027 62.100 0.040 0.000 1.060 103 T CB 0.347 69.234 68.868 0.032 0.000 0.983 103 T HN 0.442 nan 8.240 nan 0.000 0.482 104 E N 0.944 121.235 120.200 0.153 0.000 2.356 104 E HA 0.681 5.038 4.350 0.011 0.000 0.275 104 E C -1.182 175.563 176.600 0.242 0.000 0.904 104 E CA -0.540 55.966 56.400 0.177 0.000 0.757 104 E CB 2.469 32.250 29.700 0.136 0.000 1.232 104 E HN 0.388 nan 8.360 nan 0.000 0.442 105 S N 0.876 116.734 115.700 0.263 0.000 2.596 105 S HA 0.748 5.224 4.470 0.011 0.000 0.270 105 S C -1.623 173.129 174.600 0.253 0.000 1.155 105 S CA -1.039 57.320 58.200 0.266 0.000 0.827 105 S CB 1.946 65.301 63.200 0.259 0.000 1.130 105 S HN 0.423 nan 8.310 nan 0.000 0.467 106 D N -0.049 120.491 120.400 0.234 0.000 2.855 106 D HA 0.442 5.088 4.640 0.011 0.000 0.241 106 D C -0.875 175.566 176.300 0.235 0.000 1.277 106 D CA -0.501 53.627 54.000 0.213 0.000 0.918 106 D CB 0.912 41.809 40.800 0.162 0.000 1.462 106 D HN 0.720 nan 8.370 nan 0.000 0.559 107 K N 2.166 122.709 120.400 0.239 0.000 3.016 107 K HA -0.258 4.068 4.320 0.011 0.000 0.262 107 K C -0.090 176.663 176.600 0.255 0.000 1.043 107 K CA 0.590 57.013 56.287 0.226 0.000 0.761 107 K CB -1.136 31.469 32.500 0.176 0.000 1.230 107 K HN 0.468 nan 8.250 nan 0.000 0.485 108 F N 0.142 120.134 119.950 0.070 0.000 2.389 108 F HA 0.265 4.794 4.527 0.004 0.000 0.275 108 F C 0.726 176.496 175.800 -0.052 0.000 1.009 108 F CA 0.028 58.007 58.000 -0.035 0.000 1.187 108 F CB 0.221 39.107 39.000 -0.190 0.000 1.139 108 F HN -0.063 nan 8.300 nan 0.000 0.613 109 F N 1.980 121.949 119.950 0.031 0.000 2.506 109 F HA 0.258 4.811 4.527 0.043 0.000 0.351 109 F C 0.127 175.850 175.800 -0.128 0.000 1.136 109 F CA -0.064 57.750 58.000 -0.309 0.000 1.298 109 F CB 0.206 38.996 39.000 -0.350 0.000 1.145 109 F HN -0.232 nan 8.300 nan 0.000 0.593 110 I N 1.968 122.383 120.570 -0.259 0.000 2.404 110 I HA 0.152 4.329 4.170 0.011 0.000 0.293 110 I C -0.297 175.480 176.117 -0.568 0.000 0.992 110 I CA -1.019 60.101 61.300 -0.301 0.000 1.149 110 I CB 1.639 39.457 38.000 -0.303 0.000 1.315 110 I HN 0.494 nan 8.210 nan 0.000 0.446 111 N N 4.555 122.642 118.700 -1.022 0.000 2.417 111 N HA 0.152 4.898 4.740 0.011 0.000 0.272 111 N C 0.561 175.755 175.510 -0.526 0.000 1.304 111 N CA 1.194 53.525 53.050 -1.198 0.000 0.906 111 N CB 0.270 38.009 38.487 -1.247 0.000 1.135 111 N HN 0.875 nan 8.380 nan 0.000 0.483 112 G N 2.535 111.110 108.800 -0.374 0.000 2.385 112 G HA2 -0.233 3.733 3.960 0.011 0.000 0.294 112 G HA3 -0.233 3.733 3.960 0.011 0.000 0.294 112 G C 0.667 175.417 174.900 -0.250 0.000 1.070 112 G CA 0.451 45.426 45.100 -0.209 0.000 1.172 112 G HN 0.866 nan 8.290 nan 0.000 0.516 113 S N -0.821 114.632 115.700 -0.412 0.000 2.539 113 S HA 0.184 4.661 4.470 0.011 0.000 0.226 113 S C 1.238 175.645 174.600 -0.321 0.000 1.054 113 S CA 1.123 59.082 58.200 -0.401 0.000 0.910 113 S CB 0.027 62.743 63.200 -0.805 0.000 0.818 113 S HN 1.561 nan 8.310 nan 0.000 0.490 114 N N 0.205 118.616 118.700 -0.481 0.000 2.994 114 N HA -0.110 4.636 4.740 0.011 0.000 0.221 114 N C -0.520 174.660 175.510 -0.551 0.000 0.900 114 N CA 0.943 53.751 53.050 -0.405 0.000 1.008 114 N CB -1.235 37.164 38.487 -0.146 0.000 1.053 114 N HN 0.837 nan 8.380 nan 0.000 0.580 115 W N 0.380 121.365 121.300 -0.525 0.000 2.639 115 W HA 0.644 5.314 4.660 0.016 0.000 0.347 115 W C -0.124 176.269 176.519 -0.211 0.000 1.067 115 W CA -0.494 56.581 57.345 -0.450 0.000 1.218 115 W CB 0.633 29.884 29.460 -0.348 0.000 1.393 115 W HN -0.103 nan 8.180 nan 0.000 0.557 116 E N 1.406 121.758 120.200 0.254 0.000 2.601 116 E HA 0.327 4.684 4.350 0.011 0.000 0.219 116 E C 0.589 177.457 176.600 0.447 0.000 0.964 116 E CA 0.036 56.558 56.400 0.203 0.000 1.050 116 E CB 1.461 31.172 29.700 0.019 0.000 1.068 116 E HN 0.638 nan 8.360 nan 0.000 0.496 117 G N 0.019 109.116 108.800 0.494 0.000 2.663 117 G HA2 0.672 4.638 3.960 0.011 0.000 0.299 117 G HA3 0.672 4.638 3.960 0.011 0.000 0.299 117 G C -1.698 173.328 174.900 0.210 0.000 1.372 117 G CA -0.685 44.621 45.100 0.343 0.000 0.781 117 G HN 0.062 nan 8.290 nan 0.000 0.491 118 I N -0.513 120.164 120.570 0.178 0.000 2.619 118 I HA 0.641 4.817 4.170 0.011 0.000 0.292 118 I C -1.744 174.499 176.117 0.209 0.000 1.100 118 I CA -1.164 60.201 61.300 0.108 0.000 1.043 118 I CB 2.205 40.340 38.000 0.226 0.000 1.239 118 I HN 0.453 nan 8.210 nan 0.000 0.420 119 L N 7.710 128.962 121.223 0.048 0.000 2.301 119 L HA 0.659 5.006 4.340 0.011 0.000 0.278 119 L C -0.067 176.779 176.870 -0.041 0.000 1.022 119 L CA -0.070 54.735 54.840 -0.059 0.000 0.854 119 L CB 0.974 42.840 42.059 -0.321 0.000 1.226 119 L HN 0.627 nan 8.230 nan 0.000 0.429 120 G N 5.088 113.931 108.800 0.072 0.000 2.351 120 G HA2 0.397 4.364 3.960 0.011 0.000 0.287 120 G HA3 0.397 4.364 3.960 0.011 0.000 0.287 120 G C 0.400 175.305 174.900 0.007 0.000 1.159 120 G CA -0.397 44.745 45.100 0.071 0.000 0.929 120 G HN 0.729 nan 8.290 nan 0.000 0.435 121 L N 1.978 123.163 121.223 -0.063 0.000 2.607 121 L HA 0.267 4.613 4.340 0.011 0.000 0.228 121 L C 1.829 178.688 176.870 -0.018 0.000 1.123 121 L CA -0.143 54.614 54.840 -0.138 0.000 0.890 121 L CB -0.025 41.754 42.059 -0.466 0.000 1.103 121 L HN 0.587 nan 8.230 nan 0.000 0.468 122 A N -0.906 121.892 122.820 -0.036 0.000 2.250 122 A HA 0.421 4.747 4.320 0.011 0.000 0.283 122 A C -0.660 176.737 177.584 -0.313 0.000 1.206 122 A CA -0.228 51.631 52.037 -0.297 0.000 0.840 122 A CB 0.050 18.928 19.000 -0.204 0.000 1.220 122 A HN 0.101 nan 8.150 nan 0.000 0.505 123 Y N -1.320 118.880 120.300 -0.167 0.000 2.300 123 Y HA 0.377 4.934 4.550 0.012 0.000 0.328 123 Y C 1.694 177.584 175.900 -0.017 0.000 1.270 123 Y CA 0.298 58.368 58.100 -0.051 0.000 1.352 123 Y CB 0.712 39.149 38.460 -0.039 0.000 1.286 123 Y HN 0.679 nan 8.280 nan 0.000 0.536 124 A N 0.934 123.876 122.820 0.203 0.000 2.032 124 A HA -0.271 4.056 4.320 0.011 0.000 0.221 124 A C 1.989 179.627 177.584 0.090 0.000 1.165 124 A CA 1.962 54.071 52.037 0.120 0.000 0.645 124 A CB -0.833 18.234 19.000 0.111 0.000 0.807 124 A HN 0.962 nan 8.150 nan 0.000 0.453 125 E N 0.241 120.509 120.200 0.112 0.000 2.219 125 E HA -0.181 4.175 4.350 0.011 0.000 0.198 125 E C 1.472 178.118 176.600 0.076 0.000 0.998 125 E CA 1.544 58.001 56.400 0.095 0.000 0.818 125 E CB -0.292 29.485 29.700 0.128 0.000 0.741 125 E HN 0.839 nan 8.360 nan 0.000 0.477 126 I N -2.789 117.788 120.570 0.012 0.000 3.941 126 I HA 0.434 4.610 4.170 0.011 0.000 0.335 126 I C 0.468 176.535 176.117 -0.083 0.000 1.402 126 I CA -0.628 60.616 61.300 -0.093 0.000 1.112 126 I CB 0.431 38.197 38.000 -0.391 0.000 1.043 126 I HN -0.060 nan 8.210 nan 0.000 0.395 127 A N 2.009 124.816 122.820 -0.020 0.000 2.371 127 A HA 0.609 4.935 4.320 0.011 0.000 0.257 127 A C 0.072 177.646 177.584 -0.017 0.000 1.089 127 A CA -0.310 51.725 52.037 -0.002 0.000 0.794 127 A CB 0.426 19.454 19.000 0.047 0.000 1.029 127 A HN 0.325 nan 8.150 nan 0.000 0.488 128 R N 2.096 122.575 120.500 -0.036 0.000 2.604 128 R HA 0.386 4.733 4.340 0.011 0.000 0.287 128 R C -2.059 174.248 176.300 0.012 0.000 0.970 128 R CA -2.403 53.669 56.100 -0.047 0.000 0.946 128 R CB 0.877 31.087 30.300 -0.150 0.000 1.127 128 R HN 0.555 nan 8.270 nan 0.000 0.473 129 P HA -0.084 nan 4.420 nan 0.000 0.225 129 P C -0.631 176.677 177.300 0.013 0.000 1.156 129 P CA 1.039 64.148 63.100 0.015 0.000 0.787 129 P CB 0.472 32.190 31.700 0.031 0.000 0.802 130 D N -2.236 118.177 120.400 0.022 0.000 2.692 130 D HA 0.061 4.708 4.640 0.011 0.000 0.290 130 D C -0.301 176.018 176.300 0.031 0.000 1.281 130 D CA -0.662 53.351 54.000 0.022 0.000 0.804 130 D CB -0.409 40.404 40.800 0.022 0.000 1.331 130 D HN -0.303 nan 8.370 nan 0.000 0.432 131 D N -0.821 119.598 120.400 0.032 0.000 2.407 131 D HA -0.103 4.543 4.640 0.011 0.000 0.234 131 D C 1.185 177.511 176.300 0.043 0.000 1.029 131 D CA 0.893 54.918 54.000 0.041 0.000 0.937 131 D CB -0.337 40.486 40.800 0.038 0.000 0.882 131 D HN 0.300 nan 8.370 nan 0.000 0.531 132 S N -0.797 114.927 115.700 0.039 0.000 2.501 132 S HA 0.019 4.495 4.470 0.011 0.000 0.220 132 S C 0.786 175.416 174.600 0.049 0.000 0.997 132 S CA -0.623 57.600 58.200 0.039 0.000 0.919 132 S CB -0.362 62.857 63.200 0.031 0.000 0.778 132 S HN 0.229 nan 8.310 nan 0.000 0.523 133 L N 3.477 124.734 121.223 0.058 0.000 2.385 133 L HA 0.372 4.718 4.340 0.011 0.000 0.285 133 L C 0.194 177.115 176.870 0.085 0.000 1.125 133 L CA -0.186 54.698 54.840 0.074 0.000 0.890 133 L CB -0.029 42.081 42.059 0.084 0.000 1.251 133 L HN 0.289 nan 8.230 nan 0.000 0.445 134 E N 6.439 126.687 120.200 0.079 0.000 2.493 134 E HA 0.059 4.416 4.350 0.011 0.000 0.255 134 E C -2.132 174.534 176.600 0.109 0.000 0.999 134 E CA -1.316 55.133 56.400 0.082 0.000 0.934 134 E CB 0.545 30.279 29.700 0.057 0.000 0.940 134 E HN 0.436 nan 8.360 nan 0.000 0.473 135 P HA -0.036 nan 4.420 nan 0.000 0.272 135 P C -0.027 177.366 177.300 0.154 0.000 1.230 135 P CA -0.200 62.993 63.100 0.155 0.000 0.788 135 P CB 0.379 32.159 31.700 0.133 0.000 0.949 136 F N 1.586 121.566 119.950 0.049 0.000 2.091 136 F HA -0.241 4.294 4.527 0.014 0.000 0.299 136 F C 1.962 177.742 175.800 -0.034 0.000 1.103 136 F CA 1.579 59.559 58.000 -0.032 0.000 1.228 136 F CB -0.728 38.140 39.000 -0.221 0.000 0.984 136 F HN 0.195 nan 8.300 nan 0.000 0.477 137 F N 1.331 121.196 119.950 -0.142 0.000 2.171 137 F HA -0.203 4.329 4.527 0.009 0.000 0.300 137 F C 2.369 178.051 175.800 -0.197 0.000 1.090 137 F CA 2.029 59.890 58.000 -0.232 0.000 1.293 137 F CB -0.614 38.341 39.000 -0.076 0.000 1.013 137 F HN 0.037 nan 8.300 nan 0.000 0.486 138 D N -0.823 119.589 120.400 0.019 0.000 2.117 138 D HA -0.150 4.497 4.640 0.011 0.000 0.197 138 D C 2.364 178.580 176.300 -0.140 0.000 0.987 138 D CA 1.595 55.595 54.000 -0.001 0.000 0.829 138 D CB -0.140 40.705 40.800 0.076 0.000 0.961 138 D HN 0.252 nan 8.370 nan 0.000 0.460 139 S N 0.925 116.500 115.700 -0.210 0.000 2.368 139 S HA -0.135 4.341 4.470 0.011 0.000 0.225 139 S C 1.928 176.311 174.600 -0.362 0.000 1.030 139 S CA 0.344 58.402 58.200 -0.237 0.000 0.999 139 S CB -0.248 62.824 63.200 -0.213 0.000 0.844 139 S HN 0.148 nan 8.310 nan 0.000 0.459 140 L N 2.038 122.878 121.223 -0.637 0.000 1.989 140 L HA -0.070 4.276 4.340 0.011 0.000 0.211 140 L C 2.206 178.805 176.870 -0.451 0.000 1.071 140 L CA 1.724 56.168 54.840 -0.660 0.000 0.749 140 L CB -0.808 40.652 42.059 -0.998 0.000 0.890 140 L HN 0.139 nan 8.230 nan 0.000 0.431 141 V N -0.364 119.268 119.914 -0.471 0.000 2.407 141 V HA -0.283 3.843 4.120 0.011 0.000 0.248 141 V C 2.596 178.612 176.094 -0.130 0.000 1.055 141 V CA 2.025 64.165 62.300 -0.267 0.000 1.049 141 V CB -0.679 31.036 31.823 -0.180 0.000 0.662 141 V HN 0.461 nan 8.190 nan 0.000 0.455 142 K N -0.405 119.920 120.400 -0.125 0.000 2.103 142 K HA -0.117 4.209 4.320 0.011 0.000 0.204 142 K C 2.123 178.680 176.600 -0.071 0.000 1.052 142 K CA 1.186 57.433 56.287 -0.067 0.000 0.945 142 K CB -0.105 32.364 32.500 -0.052 0.000 0.722 142 K HN 0.519 nan 8.250 nan 0.000 0.443 143 Q N 0.157 119.889 119.800 -0.114 0.000 2.424 143 Q HA -0.014 4.332 4.340 0.011 0.000 0.204 143 Q C 0.599 176.524 176.000 -0.125 0.000 0.933 143 Q CA 0.664 56.403 55.803 -0.107 0.000 0.929 143 Q CB 0.665 29.335 28.738 -0.114 0.000 1.037 143 Q HN 0.310 nan 8.270 nan 0.000 0.511 144 T N -4.581 109.897 114.554 -0.127 0.000 2.742 144 T HA 0.255 4.611 4.350 0.011 0.000 0.282 144 T C 0.017 174.708 174.700 -0.015 0.000 1.025 144 T CA -0.782 61.238 62.100 -0.133 0.000 1.020 144 T CB 0.907 69.699 68.868 -0.126 0.000 1.317 144 T HN 0.108 nan 8.240 nan 0.000 0.538 145 H N -0.927 118.113 119.070 -0.050 0.000 2.524 145 H HA 0.400 4.962 4.556 0.011 0.000 0.280 145 H C 0.201 175.513 175.328 -0.026 0.000 1.018 145 H CA -0.556 55.474 56.048 -0.031 0.000 1.165 145 H CB 0.316 30.070 29.762 -0.015 0.000 1.411 145 H HN 0.202 nan 8.280 nan 0.000 0.569 146 V N 3.440 123.388 119.914 0.057 0.000 2.540 146 V HA -0.018 4.108 4.120 0.011 0.000 0.297 146 V C -1.780 174.336 176.094 0.037 0.000 1.024 146 V CA -1.169 61.143 62.300 0.020 0.000 1.105 146 V CB 0.534 32.312 31.823 -0.076 0.000 0.938 146 V HN 0.194 nan 8.190 nan 0.000 0.482 147 P HA 0.044 nan 4.420 nan 0.000 0.269 147 P C -0.049 177.361 177.300 0.183 0.000 1.209 147 P CA -0.204 62.959 63.100 0.106 0.000 0.776 147 P CB 0.292 32.054 31.700 0.105 0.000 0.876 148 N N 3.218 122.037 118.700 0.198 0.000 3.103 148 N HA 0.182 4.928 4.740 0.011 0.000 0.305 148 N C -0.770 174.956 175.510 0.360 0.000 1.232 148 N CA 0.109 53.361 53.050 0.336 0.000 1.190 148 N CB -1.262 37.373 38.487 0.247 0.000 1.461 148 N HN 0.329 nan 8.380 nan 0.000 0.538 149 L N -1.298 120.189 121.223 0.441 0.000 2.866 149 L HA 0.692 5.038 4.340 0.011 0.000 0.262 149 L C -1.717 175.329 176.870 0.293 0.000 0.986 149 L CA -1.204 53.762 54.840 0.210 0.000 0.925 149 L CB 1.040 43.141 42.059 0.070 0.000 1.484 149 L HN -0.003 nan 8.230 nan 0.000 0.414 150 F N -0.256 119.666 119.950 -0.047 0.000 2.662 150 F HA 0.954 5.488 4.527 0.013 0.000 0.312 150 F C -0.870 174.900 175.800 -0.050 0.000 1.113 150 F CA -0.298 57.676 58.000 -0.043 0.000 0.951 150 F CB 1.537 40.429 39.000 -0.180 0.000 1.344 150 F HN 0.744 nan 8.300 nan 0.000 0.462 151 S N 1.326 117.077 115.700 0.085 0.000 2.549 151 S HA 0.866 5.343 4.470 0.011 0.000 0.280 151 S C -1.614 173.037 174.600 0.086 0.000 1.109 151 S CA -0.842 57.279 58.200 -0.131 0.000 0.905 151 S CB 1.932 64.871 63.200 -0.435 0.000 1.081 151 S HN 0.865 nan 8.310 nan 0.000 0.477 152 L N 1.765 123.003 121.223 0.026 0.000 2.385 152 L HA 0.576 4.922 4.340 0.011 0.000 0.273 152 L C -0.477 176.477 176.870 0.140 0.000 0.990 152 L CA -0.406 54.500 54.840 0.110 0.000 0.821 152 L CB 2.104 44.230 42.059 0.112 0.000 1.279 152 L HN 0.796 nan 8.230 nan 0.000 0.412 153 Q N 5.038 124.936 119.800 0.163 0.000 2.401 153 Q HA 0.479 4.826 4.340 0.011 0.000 0.260 153 Q C -1.750 174.222 176.000 -0.047 0.000 1.034 153 Q CA -0.538 55.354 55.803 0.149 0.000 0.737 153 Q CB 1.193 30.016 28.738 0.142 0.000 1.227 153 Q HN 0.631 nan 8.270 nan 0.000 0.488 154 L N 3.622 124.757 121.223 -0.147 0.000 2.272 154 L HA 0.509 4.856 4.340 0.011 0.000 0.289 154 L C -0.511 176.276 176.870 -0.139 0.000 1.032 154 L CA -0.831 53.753 54.840 -0.426 0.000 0.810 154 L CB 1.192 42.822 42.059 -0.715 0.000 1.205 154 L HN 0.636 nan 8.230 nan 0.000 0.422 155 c N 2.637 121.240 118.600 0.004 0.000 2.358 155 c HA 0.723 5.299 4.570 0.011 0.000 0.342 155 c C 1.195 175.391 174.090 0.176 0.000 1.234 155 c CA -0.514 55.865 56.329 0.083 0.000 1.969 155 c CB 0.887 43.437 42.510 0.067 0.000 2.346 155 c HN 0.987 nan 8.230 nan 0.000 0.525 156 G N 1.151 110.011 108.800 0.099 0.000 2.695 156 G HA2 0.609 4.575 3.960 0.011 0.000 0.213 156 G HA3 0.609 4.575 3.960 0.011 0.000 0.213 156 G C 0.292 175.223 174.900 0.051 0.000 1.406 156 G CA 0.174 45.330 45.100 0.094 0.000 1.049 156 G HN 1.112 nan 8.290 nan 0.000 0.573 170 V N 1.002 120.885 119.914 -0.051 0.000 3.007 170 V HA 0.872 4.998 4.120 0.011 0.000 0.311 170 V C 0.245 176.331 176.094 -0.015 0.000 1.120 170 V CA 0.332 62.608 62.300 -0.040 0.000 0.980 170 V CB 1.671 33.412 31.823 -0.136 0.000 1.033 170 V HN 0.632 nan 8.190 nan 0.000 0.429 171 G N 1.195 110.051 108.800 0.093 0.000 2.921 171 G HA2 0.922 4.888 3.960 0.011 0.000 0.291 171 G HA3 0.922 4.888 3.960 0.011 0.000 0.291 171 G C -0.390 174.610 174.900 0.165 0.000 1.370 171 G CA -0.171 44.986 45.100 0.095 0.000 0.847 171 G HN 1.530 nan 8.290 nan 0.000 0.532 172 G N -1.731 107.112 108.800 0.073 0.000 2.323 172 G HA2 0.561 4.527 3.960 0.011 0.000 0.291 172 G HA3 0.561 4.527 3.960 0.011 0.000 0.291 172 G C -1.406 173.500 174.900 0.010 0.000 1.278 172 G CA 0.199 45.311 45.100 0.019 0.000 0.860 172 G HN 1.299 nan 8.290 nan 0.000 0.504 173 S N -0.460 115.247 115.700 0.012 0.000 2.548 173 S HA 0.671 5.148 4.470 0.011 0.000 0.276 173 S C -0.609 174.037 174.600 0.077 0.000 1.129 173 S CA -0.503 57.724 58.200 0.045 0.000 0.931 173 S CB 1.704 64.937 63.200 0.055 0.000 1.068 173 S HN 0.917 nan 8.310 nan 0.000 0.480 174 M N 4.513 124.162 119.600 0.082 0.000 2.046 174 M HA 0.497 4.983 4.480 0.011 0.000 0.309 174 M C -1.742 174.644 176.300 0.143 0.000 0.935 174 M CA -0.658 54.705 55.300 0.105 0.000 0.915 174 M CB 0.222 32.847 32.600 0.042 0.000 1.474 174 M HN 0.445 nan 8.290 nan 0.000 0.415 175 I N 6.552 127.239 120.570 0.195 0.000 2.301 175 I HA 0.252 4.429 4.170 0.011 0.000 0.292 175 I C -0.157 176.100 176.117 0.233 0.000 1.046 175 I CA -0.287 61.132 61.300 0.197 0.000 1.282 175 I CB 0.207 38.340 38.000 0.221 0.000 1.409 175 I HN 0.755 nan 8.210 nan 0.000 0.484 176 I N 5.500 126.203 120.570 0.221 0.000 2.337 176 I HA 0.350 4.527 4.170 0.011 0.000 0.291 176 I C 1.163 177.436 176.117 0.260 0.000 1.046 176 I CA 0.232 61.707 61.300 0.292 0.000 1.324 176 I CB 1.029 39.176 38.000 0.245 0.000 1.409 176 I HN 0.874 nan 8.210 nan 0.000 0.494 177 G N 3.854 112.852 108.800 0.331 0.000 2.141 177 G HA2 -0.048 3.918 3.960 0.011 0.000 0.231 177 G HA3 -0.048 3.918 3.960 0.011 0.000 0.231 177 G C 0.188 175.195 174.900 0.179 0.000 0.984 177 G CA -0.255 44.990 45.100 0.242 0.000 0.660 177 G HN 1.189 nan 8.290 nan 0.000 0.525 178 G N -1.293 107.610 108.800 0.172 0.000 2.340 178 G HA2 0.583 4.549 3.960 0.011 0.000 0.299 178 G HA3 0.583 4.549 3.960 0.011 0.000 0.299 178 G C -1.525 173.448 174.900 0.122 0.000 1.291 178 G CA -0.379 44.798 45.100 0.129 0.000 0.841 178 G HN 0.787 nan 8.290 nan 0.000 0.500 179 I N 0.968 121.612 120.570 0.123 0.000 2.465 179 I HA 0.346 4.523 4.170 0.011 0.000 0.291 179 I C -1.268 174.958 176.117 0.182 0.000 1.014 179 I CA -0.666 60.731 61.300 0.162 0.000 1.093 179 I CB 2.205 40.241 38.000 0.061 0.000 1.267 179 I HN 0.336 nan 8.210 nan 0.000 0.431 180 D N 5.255 125.801 120.400 0.244 0.000 2.392 180 D HA 0.177 4.823 4.640 0.011 0.000 0.228 180 D C 1.002 177.312 176.300 0.016 0.000 1.074 180 D CA -0.217 53.851 54.000 0.113 0.000 0.838 180 D CB 0.882 41.725 40.800 0.070 0.000 1.067 180 D HN 0.510 nan 8.370 nan 0.000 0.511 181 H N 1.687 120.790 119.070 0.055 0.000 2.489 181 H HA -0.109 4.453 4.556 0.011 0.000 0.293 181 H C 1.767 176.899 175.328 -0.327 0.000 1.066 181 H CA 1.333 57.294 56.048 -0.145 0.000 1.305 181 H CB 0.395 30.077 29.762 -0.134 0.000 1.386 181 H HN 0.403 nan 8.280 nan 0.000 0.551 182 S N 0.430 116.067 115.700 -0.105 0.000 2.522 182 S HA 0.006 4.483 4.470 0.011 0.000 0.227 182 S C 1.886 176.367 174.600 -0.198 0.000 0.986 182 S CA 0.142 58.257 58.200 -0.141 0.000 0.929 182 S CB -0.410 62.745 63.200 -0.076 0.000 0.769 182 S HN 0.298 nan 8.310 nan 0.000 0.529 183 L N 0.410 121.460 121.223 -0.288 0.000 2.591 183 L HA 0.303 4.650 4.340 0.011 0.000 0.228 183 L C 0.401 177.098 176.870 -0.288 0.000 1.133 183 L CA -0.124 54.486 54.840 -0.383 0.000 0.880 183 L CB -0.513 41.106 42.059 -0.734 0.000 1.033 183 L HN 0.597 nan 8.230 nan 0.000 0.450 184 Y N -2.400 117.706 120.300 -0.323 0.000 2.670 184 Y HA 0.649 5.205 4.550 0.010 0.000 0.334 184 Y C -0.429 175.424 175.900 -0.078 0.000 1.185 184 Y CA -1.570 56.437 58.100 -0.155 0.000 1.053 184 Y CB 0.942 39.369 38.460 -0.055 0.000 1.298 184 Y HN -0.097 nan 8.280 nan 0.000 0.459 185 T N -0.874 113.706 114.554 0.045 0.000 2.916 185 T HA 0.802 5.158 4.350 0.011 0.000 0.292 185 T C 0.350 175.131 174.700 0.134 0.000 1.055 185 T CA -0.230 61.841 62.100 -0.049 0.000 1.009 185 T CB 1.101 69.901 68.868 -0.113 0.000 1.118 185 T HN 2.403 nan 8.240 nan 0.000 0.497 186 G N 1.499 110.346 108.800 0.079 0.000 2.642 186 G HA2 -0.032 3.935 3.960 0.011 0.000 0.231 186 G HA3 -0.032 3.935 3.960 0.011 0.000 0.231 186 G C -0.243 174.789 174.900 0.221 0.000 1.338 186 G CA -0.282 44.899 45.100 0.135 0.000 0.883 186 G HN 1.320 nan 8.290 nan 0.000 0.570 187 S N -0.651 115.151 115.700 0.170 0.000 2.608 187 S HA 0.688 5.165 4.470 0.011 0.000 0.291 187 S C 0.385 174.943 174.600 -0.069 0.000 1.146 187 S CA -0.602 57.622 58.200 0.040 0.000 1.043 187 S CB 1.583 64.676 63.200 -0.179 0.000 1.037 187 S HN 0.656 nan 8.310 nan 0.000 0.520 188 L N 1.658 122.723 121.223 -0.264 0.000 2.326 188 L HA 0.384 4.730 4.340 0.011 0.000 0.278 188 L C -1.137 175.329 176.870 -0.673 0.000 1.092 188 L CA -0.197 54.350 54.840 -0.488 0.000 0.810 188 L CB 0.592 42.284 42.059 -0.611 0.000 1.153 188 L HN 0.653 nan 8.230 nan 0.000 0.439 189 W N 2.503 123.383 121.300 -0.700 0.000 2.587 189 W HA 0.457 5.123 4.660 0.010 0.000 0.324 189 W C -0.782 175.162 176.519 -0.958 0.000 1.040 189 W CA -0.254 56.553 57.345 -0.896 0.000 1.222 189 W CB 1.181 29.765 29.460 -1.460 0.000 1.381 189 W HN 0.200 nan 8.180 nan 0.000 0.483 190 Y N 1.428 121.588 120.300 -0.232 0.000 2.420 190 Y HA 0.590 5.146 4.550 0.010 0.000 0.334 190 Y C 0.519 176.615 175.900 0.327 0.000 1.094 190 Y CA -0.786 57.322 58.100 0.014 0.000 1.126 190 Y CB 2.258 40.694 38.460 -0.040 0.000 1.217 190 Y HN 0.138 nan 8.280 nan 0.000 0.462 191 T N 4.412 119.285 114.554 0.531 0.000 2.861 191 T HA 0.489 4.845 4.350 0.011 0.000 0.287 191 T C -2.922 171.954 174.700 0.294 0.000 1.003 191 T CA -2.551 59.820 62.100 0.452 0.000 0.977 191 T CB 1.069 70.179 68.868 0.403 0.000 0.996 191 T HN 0.231 nan 8.240 nan 0.000 0.448 192 P HA 0.273 nan 4.420 nan 0.000 0.268 192 P C -0.483 176.927 177.300 0.183 0.000 1.205 192 P CA -0.200 63.003 63.100 0.172 0.000 0.771 192 P CB 0.302 32.084 31.700 0.136 0.000 0.858 193 I N 3.457 124.138 120.570 0.184 0.000 2.379 193 I HA 0.140 4.316 4.170 0.011 0.000 0.290 193 I C 2.011 178.236 176.117 0.180 0.000 1.063 193 I CA -0.064 61.372 61.300 0.228 0.000 1.351 193 I CB 0.569 38.737 38.000 0.280 0.000 1.410 193 I HN 0.444 nan 8.210 nan 0.000 0.505 194 R N 5.784 126.402 120.500 0.197 0.000 2.073 194 R HA -0.019 4.327 4.340 0.011 0.000 0.234 194 R C 0.801 177.175 176.300 0.122 0.000 1.134 194 R CA 1.346 57.541 56.100 0.159 0.000 0.952 194 R CB 0.279 30.691 30.300 0.187 0.000 0.850 194 R HN 0.610 nan 8.270 nan 0.000 0.433 195 R N 0.042 120.650 120.500 0.180 0.000 2.604 195 R HA 0.112 4.458 4.340 0.011 0.000 0.270 195 R C -1.631 174.768 176.300 0.165 0.000 1.052 195 R CA -0.490 55.654 56.100 0.073 0.000 0.902 195 R CB 1.632 31.882 30.300 -0.083 0.000 1.233 195 R HN 0.035 nan 8.270 nan 0.000 0.455 196 E N 4.703 124.839 120.200 -0.107 0.000 1.861 196 E HA 0.095 4.452 4.350 0.011 0.000 0.263 196 E C -0.255 176.289 176.600 -0.095 0.000 1.137 196 E CA 0.028 56.141 56.400 -0.478 0.000 0.944 196 E CB 0.284 29.338 29.700 -1.078 0.000 1.092 196 E HN 0.500 nan 8.360 nan 0.000 0.420 197 W N 2.052 123.321 121.300 -0.051 0.000 4.754 197 W HA 0.168 4.835 4.660 0.011 0.000 0.168 197 W C -0.442 176.074 176.519 -0.004 0.000 3.340 197 W CA -0.230 57.111 57.345 -0.006 0.000 1.592 197 W CB -0.355 29.089 29.460 -0.026 0.000 1.796 197 W HN 0.076 nan 8.180 nan 0.000 0.674 198 Y N 0.594 120.682 120.300 -0.353 0.000 2.344 198 Y HA 0.369 4.925 4.550 0.010 0.000 0.330 198 Y C -0.179 175.652 175.900 -0.116 0.000 1.330 198 Y CA -0.492 57.402 58.100 -0.344 0.000 1.479 198 Y CB 0.204 38.315 38.460 -0.581 0.000 1.428 198 Y HN -0.186 nan 8.280 nan 0.000 0.544 199 Y N 1.013 121.506 120.300 0.322 0.000 2.632 199 Y HA 0.114 4.670 4.550 0.010 0.000 0.336 199 Y C 0.319 176.379 175.900 0.267 0.000 1.237 199 Y CA -0.320 57.992 58.100 0.354 0.000 1.595 199 Y CB -0.195 38.492 38.460 0.379 0.000 1.508 199 Y HN 0.397 nan 8.280 nan 0.000 0.480 200 E N 3.068 123.484 120.200 0.360 0.000 2.289 200 E HA 0.434 4.790 4.350 0.011 0.000 0.278 200 E C -0.768 175.998 176.600 0.276 0.000 1.032 200 E CA -0.541 56.040 56.400 0.302 0.000 0.854 200 E CB 0.806 30.773 29.700 0.445 0.000 1.046 200 E HN 0.438 nan 8.360 nan 0.000 0.409 201 V N 1.724 121.765 119.914 0.211 0.000 3.155 201 V HA 0.621 4.748 4.120 0.011 0.000 0.313 201 V C -0.427 175.747 176.094 0.133 0.000 1.162 201 V CA -1.002 61.402 62.300 0.173 0.000 1.048 201 V CB 1.698 33.615 31.823 0.156 0.000 1.092 201 V HN 0.611 nan 8.190 nan 0.000 0.447 202 I N 1.983 122.613 120.570 0.100 0.000 2.382 202 I HA 0.462 4.638 4.170 0.011 0.000 0.286 202 I C -0.608 175.527 176.117 0.029 0.000 1.002 202 I CA -0.425 60.926 61.300 0.085 0.000 1.135 202 I CB 1.699 39.755 38.000 0.093 0.000 1.288 202 I HN 0.509 nan 8.210 nan 0.000 0.448 203 I N 6.896 127.489 120.570 0.039 0.000 2.371 203 I HA 0.078 4.254 4.170 0.011 0.000 0.290 203 I C 1.187 177.344 176.117 0.066 0.000 1.028 203 I CA -0.191 61.100 61.300 -0.015 0.000 1.345 203 I CB 1.540 39.519 38.000 -0.035 0.000 1.407 203 I HN 0.487 nan 8.210 nan 0.000 0.501 204 V N 3.045 122.966 119.914 0.011 0.000 3.660 204 V HA 0.391 4.517 4.120 0.011 0.000 0.276 204 V C 0.550 176.671 176.094 0.045 0.000 1.317 204 V CA 0.097 62.429 62.300 0.052 0.000 1.097 204 V CB -0.251 31.576 31.823 0.006 0.000 0.863 204 V HN 0.895 nan 8.190 nan 0.000 0.438 205 R N -0.509 119.955 120.500 -0.059 0.000 2.728 205 R HA 0.611 4.957 4.340 0.011 0.000 0.259 205 R C -2.536 173.562 176.300 -0.337 0.000 1.057 205 R CA -0.357 55.638 56.100 -0.174 0.000 0.908 205 R CB 2.348 32.383 30.300 -0.441 0.000 1.259 205 R HN 0.043 nan 8.270 nan 0.000 0.472 206 V N 2.585 122.235 119.914 -0.441 0.000 2.638 206 V HA 0.507 4.633 4.120 0.011 0.000 0.306 206 V C -0.836 175.163 176.094 -0.158 0.000 1.052 206 V CA -0.750 61.322 62.300 -0.380 0.000 0.885 206 V CB 1.994 33.401 31.823 -0.694 0.000 0.999 206 V HN 0.773 nan 8.190 nan 0.000 0.424 207 E N 4.309 124.470 120.200 -0.064 0.000 2.317 207 E HA 0.717 5.073 4.350 0.011 0.000 0.270 207 E C -1.463 175.125 176.600 -0.020 0.000 0.885 207 E CA -0.740 55.647 56.400 -0.023 0.000 0.760 207 E CB 3.210 32.931 29.700 0.034 0.000 1.227 207 E HN 0.527 nan 8.360 nan 0.000 0.434 208 I N 2.297 122.862 120.570 -0.009 0.000 2.499 208 I HA 0.217 4.394 4.170 0.011 0.000 0.288 208 I C -0.059 176.076 176.117 0.030 0.000 1.048 208 I CA -0.726 60.579 61.300 0.009 0.000 1.062 208 I CB 1.668 39.664 38.000 -0.007 0.000 1.238 208 I HN 0.613 nan 8.210 nan 0.000 0.426 209 N N 4.478 123.212 118.700 0.057 0.000 2.725 209 N HA -0.200 4.547 4.740 0.011 0.000 0.249 209 N C 0.790 176.326 175.510 0.042 0.000 1.103 209 N CA 1.401 54.487 53.050 0.061 0.000 0.707 209 N CB -0.721 37.803 38.487 0.060 0.000 1.043 209 N HN 1.179 nan 8.380 nan 0.000 0.553 210 G N -1.671 107.151 108.800 0.037 0.000 2.162 210 G HA2 -0.338 3.629 3.960 0.011 0.000 0.260 210 G HA3 -0.338 3.629 3.960 0.011 0.000 0.260 210 G C -0.275 174.636 174.900 0.018 0.000 0.976 210 G CA 0.669 45.788 45.100 0.032 0.000 0.655 210 G HN 0.642 nan 8.290 nan 0.000 0.533 211 Q N 0.366 120.172 119.800 0.011 0.000 2.322 211 Q HA 0.447 4.794 4.340 0.011 0.000 0.265 211 Q C -0.637 175.355 176.000 -0.013 0.000 0.985 211 Q CA -0.860 54.942 55.803 -0.001 0.000 0.849 211 Q CB 1.757 30.495 28.738 0.001 0.000 1.274 211 Q HN 0.327 nan 8.270 nan 0.000 0.449 212 D N 1.947 122.331 120.400 -0.028 0.000 2.443 212 D HA -0.050 4.597 4.640 0.011 0.000 0.239 212 D C 0.530 176.825 176.300 -0.008 0.000 1.136 212 D CA 0.266 54.243 54.000 -0.039 0.000 0.879 212 D CB 0.902 41.665 40.800 -0.061 0.000 1.195 212 D HN 0.539 nan 8.370 nan 0.000 0.443 213 L N 2.513 123.748 121.223 0.020 0.000 2.552 213 L HA 0.011 4.357 4.340 0.011 0.000 0.227 213 L C 0.640 177.543 176.870 0.056 0.000 1.146 213 L CA 0.139 55.011 54.840 0.054 0.000 0.858 213 L CB -0.614 41.517 42.059 0.119 0.000 0.969 213 L HN 0.601 nan 8.230 nan 0.000 0.451 214 K N 1.152 121.577 120.400 0.041 0.000 4.838 214 K HA -0.200 4.127 4.320 0.011 0.000 0.300 214 K C -0.353 176.245 176.600 -0.002 0.000 0.861 214 K CA 0.639 56.931 56.287 0.010 0.000 0.929 214 K CB -0.945 31.550 32.500 -0.009 0.000 1.772 214 K HN 0.272 nan 8.250 nan 0.000 0.422 215 M N 1.095 120.685 119.600 -0.016 0.000 2.470 215 M HA 0.174 4.660 4.480 0.011 0.000 0.285 215 M C -1.159 174.992 176.300 -0.248 0.000 1.213 215 M CA -0.867 54.356 55.300 -0.129 0.000 0.901 215 M CB 1.780 34.293 32.600 -0.145 0.000 1.718 215 M HN 0.260 nan 8.290 nan 0.000 0.469 216 D N 2.434 122.689 120.400 -0.242 0.000 2.531 216 D HA -0.011 4.636 4.640 0.011 0.000 0.239 216 D C 1.233 177.283 176.300 -0.417 0.000 1.144 216 D CA 0.094 53.954 54.000 -0.232 0.000 0.869 216 D CB 0.929 41.623 40.800 -0.177 0.000 1.160 216 D HN 0.861 nan 8.370 nan 0.000 0.484 217 c N 3.758 122.176 118.600 -0.302 0.000 2.422 217 c HA -0.010 4.567 4.570 0.011 0.000 0.286 217 c C 2.110 176.070 174.090 -0.216 0.000 1.412 217 c CA -0.064 56.078 56.329 -0.311 0.000 1.786 217 c CB -0.679 41.856 42.510 0.042 0.000 1.835 217 c HN 0.612 nan 8.230 nan 0.000 0.533 218 K N 0.847 121.159 120.400 -0.146 0.000 2.147 218 K HA -0.096 4.231 4.320 0.011 0.000 0.205 218 K C 2.167 178.729 176.600 -0.062 0.000 1.049 218 K CA 1.413 57.686 56.287 -0.023 0.000 0.936 218 K CB -0.131 32.382 32.500 0.021 0.000 0.722 218 K HN 0.549 nan 8.250 nan 0.000 0.446 219 E N 0.141 120.198 120.200 -0.238 0.000 2.153 219 E HA -0.189 4.167 4.350 0.011 0.000 0.194 219 E C 1.800 178.385 176.600 -0.026 0.000 0.988 219 E CA 1.313 57.601 56.400 -0.188 0.000 0.811 219 E CB -0.271 29.257 29.700 -0.288 0.000 0.746 219 E HN 0.554 nan 8.360 nan 0.000 0.466 220 Y N 0.774 121.095 120.300 0.035 0.000 2.352 220 Y HA -0.054 4.503 4.550 0.011 0.000 0.292 220 Y C 1.357 177.281 175.900 0.041 0.000 1.136 220 Y CA 0.380 58.497 58.100 0.027 0.000 1.227 220 Y CB 0.151 38.613 38.460 0.004 0.000 0.991 220 Y HN 0.010 nan 8.280 nan 0.000 0.545 221 N N -0.909 117.913 118.700 0.203 0.000 2.401 221 N HA 0.002 4.748 4.740 0.011 0.000 0.264 221 N C -1.286 174.323 175.510 0.166 0.000 1.238 221 N CA -0.061 53.092 53.050 0.171 0.000 0.889 221 N CB 0.263 38.865 38.487 0.191 0.000 1.196 221 N HN 0.187 nan 8.380 nan 0.000 0.511 222 Y N 2.849 123.100 120.300 -0.080 0.000 2.385 222 Y HA 0.173 4.730 4.550 0.011 0.000 0.341 222 Y C 0.685 176.456 175.900 -0.216 0.000 0.965 222 Y CA -1.339 56.576 58.100 -0.308 0.000 1.180 222 Y CB 0.596 38.833 38.460 -0.371 0.000 1.139 222 Y HN 0.022 nan 8.280 nan 0.000 0.502 223 D N 3.934 124.017 120.400 -0.527 0.000 2.349 223 D HA 0.090 4.736 4.640 0.011 0.000 0.214 223 D C -0.454 175.918 176.300 0.120 0.000 1.063 223 D CA 0.137 53.958 54.000 -0.299 0.000 0.847 223 D CB 0.180 40.827 40.800 -0.255 0.000 0.933 223 D HN 0.628 nan 8.370 nan 0.000 0.513 224 K N -2.097 118.328 120.400 0.042 0.000 2.685 224 K HA 0.531 4.857 4.320 0.011 0.000 0.290 224 K C -1.680 174.929 176.600 0.015 0.000 1.018 224 K CA -0.848 55.501 56.287 0.102 0.000 0.860 224 K CB 1.033 33.590 32.500 0.095 0.000 1.498 224 K HN -0.183 nan 8.250 nan 0.000 0.390 225 S N 1.035 116.761 115.700 0.042 0.000 2.557 225 S HA 0.665 5.142 4.470 0.011 0.000 0.291 225 S C -0.608 174.001 174.600 0.016 0.000 1.116 225 S CA -0.850 57.361 58.200 0.018 0.000 0.992 225 S CB 0.633 63.867 63.200 0.056 0.000 1.028 225 S HN 0.586 nan 8.310 nan 0.000 0.484 226 I N -0.723 119.835 120.570 -0.019 0.000 2.934 226 I HA 0.800 4.976 4.170 0.011 0.000 0.306 226 I C -1.305 174.879 176.117 0.111 0.000 1.110 226 I CA -1.273 60.047 61.300 0.034 0.000 1.019 226 I CB 1.871 39.807 38.000 -0.107 0.000 1.227 226 I HN 0.261 nan 8.210 nan 0.000 0.434 227 V N 2.750 122.798 119.914 0.223 0.000 2.350 227 V HA 0.406 4.533 4.120 0.011 0.000 0.276 227 V C -0.949 175.310 176.094 0.274 0.000 1.028 227 V CA 0.080 62.531 62.300 0.252 0.000 0.860 227 V CB 0.912 32.902 31.823 0.278 0.000 0.990 227 V HN 0.747 nan 8.190 nan 0.000 0.453 228 D N 2.920 123.434 120.400 0.189 0.000 2.402 228 D HA 0.220 4.866 4.640 0.011 0.000 0.252 228 D C 1.020 177.385 176.300 0.108 0.000 1.294 228 D CA -0.070 54.020 54.000 0.151 0.000 0.948 228 D CB 1.995 42.861 40.800 0.110 0.000 1.202 228 D HN 0.465 nan 8.370 nan 0.000 0.561 229 S N 1.412 117.161 115.700 0.082 0.000 2.481 229 S HA 0.015 4.491 4.470 0.011 0.000 0.231 229 S C 1.780 176.404 174.600 0.039 0.000 0.996 229 S CA 0.699 58.929 58.200 0.050 0.000 0.942 229 S CB 0.075 63.268 63.200 -0.011 0.000 0.768 229 S HN 0.395 nan 8.310 nan 0.000 0.520 230 G N 0.274 109.085 108.800 0.019 0.000 2.985 230 G HA2 0.273 4.239 3.960 0.011 0.000 0.209 230 G HA3 0.273 4.239 3.960 0.011 0.000 0.209 230 G C 0.151 175.044 174.900 -0.011 0.000 1.165 230 G CA 0.051 45.135 45.100 -0.027 0.000 0.776 230 G HN 0.481 nan 8.290 nan 0.000 0.541 231 T N -0.060 114.511 114.554 0.028 0.000 2.823 231 T HA 0.384 4.740 4.350 0.011 0.000 0.279 231 T C 1.262 175.988 174.700 0.043 0.000 0.998 231 T CA -0.375 61.741 62.100 0.027 0.000 0.994 231 T CB 2.002 70.886 68.868 0.027 0.000 0.960 231 T HN -0.041 nan 8.240 nan 0.000 0.448 232 T N 3.116 117.690 114.554 0.034 0.000 2.732 232 T HA 0.004 4.361 4.350 0.011 0.000 0.261 232 T C 1.072 175.796 174.700 0.039 0.000 1.040 232 T CA 0.907 63.035 62.100 0.047 0.000 1.145 232 T CB -0.043 68.846 68.868 0.034 0.000 0.866 232 T HN 0.454 nan 8.240 nan 0.000 0.427 233 N N 1.119 119.825 118.700 0.010 0.000 2.447 233 N HA 0.396 5.143 4.740 0.011 0.000 0.271 233 N C -0.743 174.761 175.510 -0.011 0.000 1.226 233 N CA -0.766 52.276 53.050 -0.013 0.000 0.980 233 N CB 0.366 38.818 38.487 -0.057 0.000 1.206 233 N HN 0.103 nan 8.380 nan 0.000 0.558 234 L N 0.783 121.986 121.223 -0.032 0.000 2.283 234 L HA 0.324 4.671 4.340 0.011 0.000 0.287 234 L C -0.268 176.576 176.870 -0.044 0.000 1.073 234 L CA -0.042 54.783 54.840 -0.025 0.000 0.822 234 L CB -0.109 41.929 42.059 -0.034 0.000 1.186 234 L HN 0.324 nan 8.230 nan 0.000 0.436 235 R N 5.849 126.327 120.500 -0.037 0.000 2.407 235 R HA 0.723 5.069 4.340 0.011 0.000 0.303 235 R C -1.195 175.090 176.300 -0.024 0.000 0.981 235 R CA -0.689 55.378 56.100 -0.055 0.000 0.905 235 R CB 1.342 31.598 30.300 -0.072 0.000 1.099 235 R HN 0.623 nan 8.270 nan 0.000 0.459 236 L N 3.520 124.746 121.223 0.004 0.000 2.381 236 L HA 0.518 4.864 4.340 0.011 0.000 0.268 236 L C -2.372 174.534 176.870 0.061 0.000 0.997 236 L CA -2.783 52.097 54.840 0.066 0.000 0.818 236 L CB 2.288 44.444 42.059 0.162 0.000 1.310 236 L HN 0.286 nan 8.230 nan 0.000 0.416 237 P HA -0.006 nan 4.420 nan 0.000 0.267 237 P C 0.317 177.689 177.300 0.121 0.000 1.200 237 P CA -0.134 63.001 63.100 0.058 0.000 0.772 237 P CB 0.715 32.470 31.700 0.092 0.000 0.855 238 K N 3.779 124.235 120.400 0.094 0.000 2.044 238 K HA -0.327 4.000 4.320 0.011 0.000 0.224 238 K C 1.802 178.511 176.600 0.183 0.000 1.056 238 K CA 2.428 58.798 56.287 0.139 0.000 0.962 238 K CB -0.314 32.243 32.500 0.095 0.000 0.730 238 K HN 0.283 nan 8.250 nan 0.000 0.453 239 K N 0.111 120.587 120.400 0.128 0.000 2.103 239 K HA -0.137 4.190 4.320 0.011 0.000 0.207 239 K C 1.912 178.573 176.600 0.101 0.000 1.048 239 K CA 1.679 58.020 56.287 0.090 0.000 0.930 239 K CB 0.041 32.566 32.500 0.042 0.000 0.716 239 K HN 0.127 nan 8.250 nan 0.000 0.444 240 V N 0.979 120.977 119.914 0.140 0.000 2.379 240 V HA -0.197 3.929 4.120 0.011 0.000 0.245 240 V C 2.024 178.207 176.094 0.147 0.000 1.044 240 V CA 1.650 64.047 62.300 0.162 0.000 1.036 240 V CB -0.649 31.310 31.823 0.226 0.000 0.664 240 V HN 0.327 nan 8.190 nan 0.000 0.453 241 F N 1.675 121.651 119.950 0.044 0.000 2.095 241 F HA -0.205 4.329 4.527 0.011 0.000 0.298 241 F C 2.362 178.186 175.800 0.039 0.000 1.104 241 F CA 2.177 60.200 58.000 0.039 0.000 1.232 241 F CB -0.340 38.685 39.000 0.041 0.000 0.987 241 F HN 0.236 nan 8.300 nan 0.000 0.475 242 E N 0.379 120.562 120.200 -0.029 0.000 2.058 242 E HA -0.222 4.134 4.350 0.011 0.000 0.194 242 E C 2.411 178.902 176.600 -0.182 0.000 0.997 242 E CA 1.196 57.506 56.400 -0.151 0.000 0.801 242 E CB -0.590 29.115 29.700 0.008 0.000 0.746 242 E HN 0.501 nan 8.360 nan 0.000 0.450 243 A N 1.587 124.356 122.820 -0.085 0.000 1.908 243 A HA -0.151 4.176 4.320 0.011 0.000 0.218 243 A C 2.414 179.932 177.584 -0.110 0.000 1.181 243 A CA 1.834 53.828 52.037 -0.072 0.000 0.627 243 A CB -0.704 18.291 19.000 -0.008 0.000 0.818 243 A HN 0.300 nan 8.150 nan 0.000 0.445 244 A N -0.679 122.067 122.820 -0.124 0.000 1.898 244 A HA 0.019 4.346 4.320 0.011 0.000 0.216 244 A C 2.205 179.669 177.584 -0.200 0.000 1.181 244 A CA 1.734 53.691 52.037 -0.133 0.000 0.620 244 A CB -0.881 18.058 19.000 -0.102 0.000 0.819 244 A HN 0.407 nan 8.150 nan 0.000 0.442 245 V N 0.220 119.921 119.914 -0.355 0.000 2.427 245 V HA -0.237 3.889 4.120 0.011 0.000 0.248 245 V C 2.496 178.314 176.094 -0.459 0.000 1.051 245 V CA 2.278 64.305 62.300 -0.453 0.000 1.048 245 V CB -0.620 30.809 31.823 -0.657 0.000 0.666 245 V HN 0.673 nan 8.190 nan 0.000 0.456 246 K N -0.115 120.089 120.400 -0.326 0.000 2.097 246 K HA -0.173 4.153 4.320 0.011 0.000 0.205 246 K C 2.460 178.946 176.600 -0.191 0.000 1.050 246 K CA 1.614 57.748 56.287 -0.255 0.000 0.938 246 K CB -0.196 32.202 32.500 -0.169 0.000 0.718 246 K HN 0.412 nan 8.250 nan 0.000 0.442 247 S N 0.446 116.060 115.700 -0.144 0.000 2.387 247 S HA -0.018 4.458 4.470 0.011 0.000 0.226 247 S C 1.879 176.451 174.600 -0.046 0.000 1.026 247 S CA 0.700 58.854 58.200 -0.077 0.000 0.972 247 S CB -0.165 63.006 63.200 -0.049 0.000 0.814 247 S HN 0.327 nan 8.310 nan 0.000 0.477 248 I N 1.104 121.638 120.570 -0.060 0.000 2.252 248 I HA -0.163 4.014 4.170 0.011 0.000 0.245 248 I C 2.570 178.726 176.117 0.066 0.000 1.102 248 I CA 1.114 62.461 61.300 0.078 0.000 1.385 248 I CB -0.322 37.774 38.000 0.161 0.000 1.064 248 I HN 0.281 nan 8.210 nan 0.000 0.414 249 K N 1.141 121.404 120.400 -0.229 0.000 1.991 249 K HA -0.176 4.151 4.320 0.011 0.000 0.212 249 K C 2.342 178.943 176.600 0.002 0.000 1.049 249 K CA 1.671 57.842 56.287 -0.192 0.000 0.932 249 K CB -0.377 31.851 32.500 -0.454 0.000 0.717 249 K HN 0.278 nan 8.250 nan 0.000 0.441 250 A N 1.652 124.444 122.820 -0.046 0.000 1.884 250 A HA -0.233 4.093 4.320 0.011 0.000 0.219 250 A C 2.357 179.955 177.584 0.023 0.000 1.197 250 A CA 2.336 54.366 52.037 -0.011 0.000 0.637 250 A CB -1.025 17.958 19.000 -0.028 0.000 0.827 250 A HN 0.412 nan 8.150 nan 0.000 0.450 251 A N -0.499 122.345 122.820 0.040 0.000 2.225 251 A HA 0.098 4.425 4.320 0.011 0.000 0.215 251 A C 1.798 179.411 177.584 0.048 0.000 1.164 251 A CA 1.851 53.921 52.037 0.054 0.000 0.710 251 A CB -0.609 18.444 19.000 0.088 0.000 0.780 251 A HN 1.216 nan 8.150 nan 0.000 0.473 252 S N -2.183 113.562 115.700 0.075 0.000 2.843 252 S HA 0.235 4.712 4.470 0.011 0.000 0.249 252 S C 0.812 175.485 174.600 0.123 0.000 1.047 252 S CA 0.392 58.616 58.200 0.040 0.000 1.042 252 S CB 0.029 63.235 63.200 0.011 0.000 0.936 252 S HN 0.199 nan 8.310 nan 0.000 0.531 253 S N 2.026 117.770 115.700 0.075 0.000 2.465 253 S HA -0.095 4.381 4.470 0.011 0.000 0.241 253 S C 1.803 176.415 174.600 0.020 0.000 1.000 253 S CA 1.644 59.881 58.200 0.061 0.000 0.964 253 S CB -0.651 62.564 63.200 0.026 0.000 0.763 253 S HN 0.757 nan 8.310 nan 0.000 0.512 254 T N 2.000 116.550 114.554 -0.007 0.000 2.721 254 T HA -0.129 4.227 4.350 0.011 0.000 0.268 254 T C 0.595 175.252 174.700 -0.071 0.000 1.038 254 T CA 1.230 63.304 62.100 -0.043 0.000 1.145 254 T CB -0.125 68.703 68.868 -0.067 0.000 0.858 254 T HN 0.579 nan 8.240 nan 0.000 0.459 255 E N 0.309 120.453 120.200 -0.093 0.000 2.266 255 E HA 0.474 4.830 4.350 0.011 0.000 0.268 255 E C -0.798 175.564 176.600 -0.396 0.000 0.879 255 E CA -0.743 55.488 56.400 -0.281 0.000 0.762 255 E CB 2.268 31.730 29.700 -0.397 0.000 1.199 255 E HN 0.055 nan 8.360 nan 0.000 0.422 256 K N 2.815 122.966 120.400 -0.414 0.000 2.213 256 K HA 0.395 4.722 4.320 0.011 0.000 0.270 256 K C -1.451 174.894 176.600 -0.425 0.000 1.002 256 K CA -0.402 55.752 56.287 -0.222 0.000 0.868 256 K CB 0.548 33.006 32.500 -0.070 0.000 1.093 256 K HN 0.285 nan 8.250 nan 0.000 0.454 257 F N 3.987 124.015 119.950 0.131 0.000 2.492 257 F HA 0.406 4.939 4.527 0.011 0.000 0.327 257 F C -1.840 174.012 175.800 0.087 0.000 1.079 257 F CA -2.715 55.257 58.000 -0.046 0.000 0.967 257 F CB 0.918 39.688 39.000 -0.383 0.000 1.169 257 F HN 0.462 nan 8.300 nan 0.000 0.472 258 P HA -0.029 nan 4.420 nan 0.000 0.265 258 P C 0.250 177.721 177.300 0.284 0.000 1.187 258 P CA 0.324 63.528 63.100 0.174 0.000 0.766 258 P CB 0.618 32.377 31.700 0.099 0.000 0.820 259 D N 2.093 122.674 120.400 0.300 0.000 2.311 259 D HA -0.110 4.536 4.640 0.011 0.000 0.212 259 D C 1.990 178.473 176.300 0.304 0.000 0.972 259 D CA 1.661 55.892 54.000 0.385 0.000 0.887 259 D CB -0.383 40.568 40.800 0.252 0.000 0.915 259 D HN 0.511 nan 8.370 nan 0.000 0.497 260 G N -0.867 108.058 108.800 0.209 0.000 2.484 260 G HA2 -0.211 3.756 3.960 0.011 0.000 0.218 260 G HA3 -0.211 3.756 3.960 0.011 0.000 0.218 260 G C 1.290 176.276 174.900 0.143 0.000 1.130 260 G CA 0.256 45.452 45.100 0.160 0.000 0.784 260 G HN 0.347 nan 8.290 nan 0.000 0.543 261 F N 0.620 120.533 119.950 -0.063 0.000 2.113 261 F HA 0.023 4.556 4.527 0.010 0.000 0.297 261 F C 1.990 177.637 175.800 -0.254 0.000 1.103 261 F CA 0.826 58.685 58.000 -0.235 0.000 1.248 261 F CB -0.315 38.396 39.000 -0.481 0.000 0.999 261 F HN 0.220 nan 8.300 nan 0.000 0.475 262 W N 0.545 121.742 121.300 -0.173 0.000 2.721 262 W HA 0.058 4.725 4.660 0.011 0.000 0.245 262 W C 1.340 177.906 176.519 0.079 0.000 1.276 262 W CA 0.160 57.290 57.345 -0.359 0.000 1.342 262 W CB -0.397 28.932 29.460 -0.218 0.000 1.135 262 W HN 0.009 nan 8.180 nan 0.000 0.654 263 L N 0.355 121.725 121.223 0.245 0.000 2.667 263 L HA 0.334 4.680 4.340 0.011 0.000 0.232 263 L C 1.837 178.806 176.870 0.164 0.000 1.138 263 L CA 0.413 55.402 54.840 0.248 0.000 0.921 263 L CB -0.555 41.616 42.059 0.187 0.000 1.180 263 L HN 0.197 nan 8.230 nan 0.000 0.487 264 G N 0.655 109.532 108.800 0.128 0.000 2.166 264 G HA2 -0.319 3.648 3.960 0.011 0.000 0.260 264 G HA3 -0.319 3.648 3.960 0.011 0.000 0.260 264 G C 0.728 175.661 174.900 0.056 0.000 0.986 264 G CA 0.980 46.124 45.100 0.074 0.000 0.683 264 G HN 0.528 nan 8.290 nan 0.000 0.527 265 E N -0.864 119.375 120.200 0.066 0.000 2.110 265 E HA 0.121 4.477 4.350 0.011 0.000 0.193 265 E C 1.294 177.937 176.600 0.072 0.000 0.950 265 E CA 0.104 56.543 56.400 0.065 0.000 0.840 265 E CB 0.185 29.927 29.700 0.070 0.000 0.809 265 E HN 0.535 nan 8.360 nan 0.000 0.465 266 Q N 1.541 121.396 119.800 0.092 0.000 2.243 266 Q HA 0.328 4.674 4.340 0.011 0.000 0.252 266 Q C -1.174 174.936 176.000 0.184 0.000 0.909 266 Q CA -0.651 55.218 55.803 0.109 0.000 0.922 266 Q CB 0.861 29.666 28.738 0.112 0.000 1.215 266 Q HN 0.038 nan 8.270 nan 0.000 0.427 267 L N 1.493 122.798 121.223 0.138 0.000 2.330 267 L HA 0.783 5.129 4.340 0.011 0.000 0.271 267 L C -0.708 176.176 176.870 0.023 0.000 1.013 267 L CA -0.822 54.124 54.840 0.178 0.000 0.816 267 L CB 1.149 43.268 42.059 0.100 0.000 1.287 267 L HN 0.346 nan 8.230 nan 0.000 0.435 268 V N 1.412 121.274 119.914 -0.087 0.000 2.732 268 V HA 0.778 4.905 4.120 0.011 0.000 0.310 268 V C -0.482 175.317 176.094 -0.491 0.000 1.053 268 V CA -0.202 61.843 62.300 -0.425 0.000 0.957 268 V CB 1.689 33.053 31.823 -0.763 0.000 1.018 268 V HN 1.128 nan 8.190 nan 0.000 0.452 269 c N 3.956 122.145 118.600 -0.685 0.000 3.044 269 c HA 0.791 5.367 4.570 0.011 0.000 0.315 269 c C -1.060 172.588 174.090 -0.738 0.000 1.320 269 c CA -1.020 54.996 56.329 -0.522 0.000 1.582 269 c CB 1.778 44.123 42.510 -0.274 0.000 2.039 269 c HN 0.930 nan 8.230 nan 0.000 0.466 270 W N -0.005 121.279 121.300 -0.026 0.000 3.025 270 W HA 0.399 5.065 4.660 0.010 0.000 0.343 270 W C -0.648 175.847 176.519 -0.040 0.000 1.246 270 W CA -0.465 56.861 57.345 -0.033 0.000 1.178 270 W CB 1.042 30.483 29.460 -0.032 0.000 1.463 270 W HN 0.755 nan 8.180 nan 0.000 0.578 271 Q N 1.498 121.428 119.800 0.217 0.000 2.330 271 Q HA 0.388 4.734 4.340 0.011 0.000 0.279 271 Q C 0.463 176.520 176.000 0.096 0.000 1.024 271 Q CA 0.133 55.999 55.803 0.106 0.000 0.900 271 Q CB 1.004 29.786 28.738 0.074 0.000 1.221 271 Q HN 0.426 nan 8.270 nan 0.000 0.396 272 A N 3.796 126.653 122.820 0.061 0.000 2.522 272 A HA 0.246 4.572 4.320 0.011 0.000 0.275 272 A C 1.094 178.714 177.584 0.060 0.000 1.058 272 A CA 0.925 52.995 52.037 0.056 0.000 0.880 272 A CB -1.424 17.597 19.000 0.035 0.000 0.946 272 A HN 1.410 nan 8.150 nan 0.000 0.526 273 G N 2.021 110.867 108.800 0.077 0.000 2.165 273 G HA2 -0.098 3.868 3.960 0.011 0.000 0.226 273 G HA3 -0.098 3.868 3.960 0.011 0.000 0.226 273 G C 0.503 175.417 174.900 0.024 0.000 1.035 273 G CA 0.894 46.034 45.100 0.068 0.000 0.744 273 G HN 2.261 nan 8.290 nan 0.000 0.501 274 T N -3.038 111.509 114.554 -0.012 0.000 3.275 274 T HA 0.415 4.772 4.350 0.011 0.000 0.298 274 T C 0.653 175.174 174.700 -0.299 0.000 0.988 274 T CA 0.742 62.789 62.100 -0.087 0.000 0.936 274 T CB 0.479 69.337 68.868 -0.017 0.000 1.159 274 T HN 0.440 nan 8.240 nan 0.000 0.519 275 T N 5.762 120.051 114.554 -0.441 0.000 2.871 275 T HA 0.205 4.561 4.350 0.011 0.000 0.296 275 T C -1.997 172.027 174.700 -1.127 0.000 0.998 275 T CA -0.597 60.881 62.100 -1.036 0.000 1.162 275 T CB 0.767 68.821 68.868 -1.357 0.000 0.947 275 T HN 0.203 nan 8.240 nan 0.000 0.536 276 P HA 0.070 nan 4.420 nan 0.000 0.228 276 P C 0.416 177.474 177.300 -0.403 0.000 1.748 276 P CA -0.258 62.429 63.100 -0.688 0.000 0.909 276 P CB -0.363 30.942 31.700 -0.658 0.000 1.882 277 W N 2.250 123.414 121.300 -0.226 0.000 2.290 277 W HA -0.313 4.353 4.660 0.010 0.000 0.323 277 W C 2.424 178.907 176.519 -0.059 0.000 1.260 277 W CA 1.218 58.507 57.345 -0.093 0.000 1.266 277 W CB -1.225 28.168 29.460 -0.112 0.000 1.149 277 W HN 0.238 nan 8.180 nan 0.000 0.482 278 N N 2.198 120.950 118.700 0.087 0.000 2.184 278 N HA -0.236 4.511 4.740 0.011 0.000 0.190 278 N C 1.342 176.827 175.510 -0.042 0.000 1.011 278 N CA 2.321 55.344 53.050 -0.045 0.000 0.867 278 N CB -1.400 36.957 38.487 -0.215 0.000 0.993 278 N HN 0.503 nan 8.380 nan 0.000 0.433 279 I N -4.365 116.134 120.570 -0.117 0.000 3.291 279 I HA 0.197 4.373 4.170 0.011 0.000 0.279 279 I C -0.362 175.643 176.117 -0.188 0.000 1.294 279 I CA -0.030 61.156 61.300 -0.190 0.000 1.428 279 I CB -0.367 37.449 38.000 -0.307 0.000 1.070 279 I HN -0.248 nan 8.210 nan 0.000 0.478 280 F N 4.054 124.080 119.950 0.128 0.000 2.415 280 F HA 0.575 5.108 4.527 0.011 0.000 0.348 280 F C -2.028 173.894 175.800 0.204 0.000 1.119 280 F CA -3.120 55.010 58.000 0.217 0.000 1.069 280 F CB 0.821 39.964 39.000 0.239 0.000 1.124 280 F HN -0.117 nan 8.300 nan 0.000 0.472 281 P HA 0.213 nan 4.420 nan 0.000 0.274 281 P C -0.817 176.677 177.300 0.323 0.000 1.246 281 P CA -0.227 63.050 63.100 0.295 0.000 0.795 281 P CB 1.545 33.381 31.700 0.225 0.000 1.006 282 V N -0.764 119.273 119.914 0.205 0.000 2.617 282 V HA 0.534 4.660 4.120 0.011 0.000 0.298 282 V C 0.121 176.298 176.094 0.138 0.000 1.048 282 V CA -0.786 61.623 62.300 0.182 0.000 0.964 282 V CB 0.757 32.645 31.823 0.108 0.000 1.004 282 V HN 0.294 nan 8.190 nan 0.000 0.466 283 I N 3.003 123.648 120.570 0.126 0.000 2.378 283 I HA 0.453 4.629 4.170 0.011 0.000 0.291 283 I C 0.098 176.205 176.117 -0.016 0.000 0.992 283 I CA -0.113 61.207 61.300 0.033 0.000 1.154 283 I CB 1.907 39.904 38.000 -0.005 0.000 1.315 283 I HN 0.680 nan 8.210 nan 0.000 0.448 284 S N 7.127 122.788 115.700 -0.065 0.000 2.456 284 S HA 0.591 5.068 4.470 0.011 0.000 0.316 284 S C -0.399 174.082 174.600 -0.199 0.000 1.089 284 S CA -0.578 57.523 58.200 -0.165 0.000 1.101 284 S CB 0.947 64.031 63.200 -0.193 0.000 0.995 284 S HN 0.347 nan 8.310 nan 0.000 0.468 285 L N 4.053 125.095 121.223 -0.302 0.000 2.287 285 L HA 0.492 4.838 4.340 0.011 0.000 0.287 285 L C -1.201 175.399 176.870 -0.449 0.000 1.022 285 L CA -0.763 53.892 54.840 -0.307 0.000 0.814 285 L CB 0.623 42.495 42.059 -0.310 0.000 1.217 285 L HN 0.588 nan 8.230 nan 0.000 0.420 286 Y N 3.935 123.970 120.300 -0.442 0.000 2.313 286 Y HA 0.514 5.071 4.550 0.011 0.000 0.332 286 Y C 0.098 175.696 175.900 -0.503 0.000 1.071 286 Y CA -0.321 57.484 58.100 -0.492 0.000 1.169 286 Y CB 1.185 39.406 38.460 -0.399 0.000 1.192 286 Y HN 0.369 nan 8.280 nan 0.000 0.487 287 L N 3.997 124.841 121.223 -0.632 0.000 2.334 287 L HA 0.485 4.831 4.340 0.011 0.000 0.273 287 L C 0.023 176.672 176.870 -0.367 0.000 1.013 287 L CA -1.104 53.393 54.840 -0.571 0.000 0.816 287 L CB 1.759 43.290 42.059 -0.879 0.000 1.278 287 L HN 0.610 nan 8.230 nan 0.000 0.431 288 M N 1.423 120.956 119.600 -0.112 0.000 2.260 288 M HA 0.164 4.651 4.480 0.011 0.000 0.348 288 M C 0.508 176.903 176.300 0.158 0.000 1.342 288 M CA 0.430 55.752 55.300 0.036 0.000 1.040 288 M CB 0.639 33.282 32.600 0.073 0.000 1.810 288 M HN 0.747 nan 8.290 nan 0.000 0.453 289 G N 3.344 112.289 108.800 0.241 0.000 2.543 289 G HA2 0.245 4.211 3.960 0.011 0.000 0.267 289 G HA3 0.245 4.211 3.960 0.011 0.000 0.267 289 G C -0.002 175.071 174.900 0.288 0.000 1.406 289 G CA -0.327 45.013 45.100 0.401 0.000 1.048 289 G HN 0.874 nan 8.290 nan 0.000 0.548 290 E N -1.658 118.705 120.200 0.272 0.000 2.340 290 E HA 0.116 4.472 4.350 0.011 0.000 0.194 290 E C 0.893 177.566 176.600 0.122 0.000 0.996 290 E CA 0.094 56.597 56.400 0.171 0.000 0.869 290 E CB 0.664 30.444 29.700 0.132 0.000 0.835 290 E HN 0.303 nan 8.360 nan 0.000 0.493 291 V N -1.564 118.431 119.914 0.136 0.000 3.103 291 V HA 0.390 4.517 4.120 0.011 0.000 0.318 291 V C 0.249 176.403 176.094 0.100 0.000 1.114 291 V CA -1.098 61.262 62.300 0.100 0.000 1.020 291 V CB 1.526 33.403 31.823 0.090 0.000 1.085 291 V HN -0.176 nan 8.190 nan 0.000 0.446 292 T N 2.915 117.514 114.554 0.075 0.000 2.866 292 T HA 0.099 4.455 4.350 0.011 0.000 0.293 292 T C 0.801 175.547 174.700 0.076 0.000 1.005 292 T CA 1.596 63.736 62.100 0.067 0.000 1.162 292 T CB -0.982 67.916 68.868 0.049 0.000 0.968 292 T HN 1.049 nan 8.240 nan 0.000 0.530 293 N N 0.590 119.335 118.700 0.074 0.000 2.708 293 N HA -0.188 4.558 4.740 0.011 0.000 0.251 293 N C -0.057 175.514 175.510 0.102 0.000 1.123 293 N CA 0.377 53.472 53.050 0.075 0.000 0.739 293 N CB -0.317 38.206 38.487 0.059 0.000 1.113 293 N HN 0.619 nan 8.380 nan 0.000 0.561 294 Q N 1.297 121.175 119.800 0.130 0.000 2.337 294 Q HA 0.551 4.898 4.340 0.011 0.000 0.266 294 Q C -0.718 175.412 176.000 0.217 0.000 1.023 294 Q CA -0.219 55.691 55.803 0.179 0.000 0.829 294 Q CB 1.939 30.797 28.738 0.201 0.000 1.306 294 Q HN 0.266 nan 8.270 nan 0.000 0.449 295 S N 2.529 118.378 115.700 0.248 0.000 2.806 295 S HA 0.901 5.378 4.470 0.011 0.000 0.306 295 S C -0.717 174.072 174.600 0.316 0.000 1.167 295 S CA -0.644 57.695 58.200 0.232 0.000 0.847 295 S CB 1.362 64.645 63.200 0.139 0.000 1.216 295 S HN 0.623 nan 8.310 nan 0.000 0.532 296 F N -1.480 118.489 119.950 0.030 0.000 2.711 296 F HA 0.861 5.394 4.527 0.010 0.000 0.313 296 F C -0.973 174.614 175.800 -0.354 0.000 1.141 296 F CA -1.219 56.662 58.000 -0.199 0.000 0.941 296 F CB 1.273 39.935 39.000 -0.564 0.000 1.349 296 F HN 0.986 nan 8.300 nan 0.000 0.464 297 R N 2.048 122.302 120.500 -0.410 0.000 2.795 297 R HA 0.866 5.212 4.340 0.011 0.000 0.275 297 R C -1.632 174.399 176.300 -0.449 0.000 0.981 297 R CA -0.972 54.656 56.100 -0.786 0.000 0.917 297 R CB 2.630 32.046 30.300 -1.474 0.000 1.202 297 R HN 1.006 nan 8.270 nan 0.000 0.469 298 I N -0.751 119.514 120.570 -0.507 0.000 2.474 298 I HA 0.507 4.683 4.170 0.011 0.000 0.294 298 I C -0.976 175.032 176.117 -0.182 0.000 1.005 298 I CA -0.777 60.303 61.300 -0.367 0.000 1.113 298 I CB 2.498 40.049 38.000 -0.749 0.000 1.289 298 I HN 0.492 nan 8.210 nan 0.000 0.436 299 T N 6.914 121.500 114.554 0.053 0.000 2.824 299 T HA 0.637 4.993 4.350 0.011 0.000 0.280 299 T C -0.165 174.645 174.700 0.184 0.000 0.995 299 T CA -0.295 61.843 62.100 0.063 0.000 1.009 299 T CB 1.477 70.365 68.868 0.033 0.000 0.955 299 T HN 0.426 nan 8.240 nan 0.000 0.452 300 I N 3.428 124.076 120.570 0.130 0.000 2.378 300 I HA 0.411 4.587 4.170 0.011 0.000 0.291 300 I C -0.142 176.047 176.117 0.120 0.000 0.992 300 I CA -0.775 60.611 61.300 0.143 0.000 1.154 300 I CB 1.231 39.337 38.000 0.176 0.000 1.315 300 I HN 0.325 nan 8.210 nan 0.000 0.448 301 L N 6.923 128.149 121.223 0.005 0.000 2.416 301 L HA 0.372 4.719 4.340 0.011 0.000 0.262 301 L C -1.525 175.160 176.870 -0.308 0.000 1.093 301 L CA -1.584 53.199 54.840 -0.094 0.000 0.801 301 L CB 0.845 42.789 42.059 -0.193 0.000 1.191 301 L HN 0.321 nan 8.230 nan 0.000 0.459 302 P HA -0.147 nan 4.420 nan 0.000 0.219 302 P C 0.925 177.737 177.300 -0.813 0.000 1.146 302 P CA 0.944 63.435 63.100 -1.014 0.000 0.808 302 P CB 0.211 31.728 31.700 -0.306 0.000 0.779 303 Q N -1.011 118.300 119.800 -0.814 0.000 2.439 303 Q HA -0.146 4.200 4.340 0.011 0.000 0.211 303 Q C 2.022 177.776 176.000 -0.411 0.000 0.978 303 Q CA 1.276 56.570 55.803 -0.848 0.000 0.897 303 Q CB -0.445 27.741 28.738 -0.919 0.000 0.956 303 Q HN 0.441 nan 8.270 nan 0.000 0.483 304 Q N -1.554 118.040 119.800 -0.343 0.000 2.287 304 Q HA -0.017 4.330 4.340 0.011 0.000 0.201 304 Q C 0.860 176.826 176.000 -0.058 0.000 0.946 304 Q CA 0.590 56.305 55.803 -0.146 0.000 0.868 304 Q CB 0.239 28.935 28.738 -0.069 0.000 0.967 304 Q HN 0.648 nan 8.270 nan 0.000 0.516 305 Y N -0.936 119.322 120.300 -0.070 0.000 2.462 305 Y HA 0.383 4.939 4.550 0.010 0.000 0.293 305 Y C -0.080 175.776 175.900 -0.074 0.000 1.195 305 Y CA -0.069 57.974 58.100 -0.095 0.000 1.276 305 Y CB -0.107 38.281 38.460 -0.120 0.000 1.082 305 Y HN -0.143 nan 8.280 nan 0.000 0.514 306 L N 2.772 123.946 121.223 -0.081 0.000 2.433 306 L HA 0.415 4.761 4.340 0.011 0.000 0.256 306 L C -0.109 176.865 176.870 0.173 0.000 1.063 306 L CA -0.641 54.225 54.840 0.044 0.000 0.922 306 L CB 1.024 43.009 42.059 -0.124 0.000 1.238 306 L HN 0.111 nan 8.230 nan 0.000 0.466 307 R N 4.869 125.493 120.500 0.208 0.000 2.442 307 R HA 0.261 4.607 4.340 0.011 0.000 0.291 307 R C -2.275 174.234 176.300 0.348 0.000 1.069 307 R CA -1.133 55.102 56.100 0.224 0.000 1.022 307 R CB 0.867 31.245 30.300 0.130 0.000 0.976 307 R HN 0.174 nan 8.270 nan 0.000 0.443 308 P HA 0.038 nan 4.420 nan 0.000 0.282 308 P C -0.849 176.480 177.300 0.050 0.000 1.274 308 P CA -0.225 62.988 63.100 0.189 0.000 0.770 308 P CB 1.254 33.082 31.700 0.213 0.000 0.867 309 V N 0.835 120.732 119.914 -0.027 0.000 2.293 309 V HA 0.362 4.488 4.120 0.011 0.000 0.275 309 V C 0.279 176.340 176.094 -0.055 0.000 1.021 309 V CA -0.882 61.405 62.300 -0.022 0.000 0.815 309 V CB 0.621 32.442 31.823 -0.002 0.000 1.025 309 V HN 0.356 nan 8.190 nan 0.000 0.448 310 E N 3.308 123.484 120.200 -0.040 0.000 2.463 310 E HA 0.021 4.377 4.350 0.011 0.000 0.248 310 E C -0.597 175.979 176.600 -0.041 0.000 1.106 310 E CA 0.459 56.833 56.400 -0.043 0.000 0.946 310 E CB 0.401 30.084 29.700 -0.027 0.000 0.971 310 E HN 0.810 nan 8.360 nan 0.000 0.478 311 D N 3.877 124.247 120.400 -0.051 0.000 2.412 311 D HA 0.091 4.737 4.640 0.011 0.000 0.276 311 D C 0.403 176.679 176.300 -0.040 0.000 1.196 311 D CA -0.466 53.508 54.000 -0.044 0.000 0.905 311 D CB 0.705 41.476 40.800 -0.049 0.000 1.081 311 D HN 0.118 nan 8.370 nan 0.000 0.502 312 V N 2.084 121.978 119.914 -0.032 0.000 2.970 312 V HA -0.076 4.050 4.120 0.011 0.000 0.260 312 V C 2.453 178.532 176.094 -0.025 0.000 1.100 312 V CA 1.529 63.813 62.300 -0.027 0.000 1.122 312 V CB -0.567 31.243 31.823 -0.021 0.000 0.721 312 V HN 0.557 nan 8.190 nan 0.000 0.483 313 A N -0.180 122.624 122.820 -0.025 0.000 2.019 313 A HA -0.218 4.109 4.320 0.011 0.000 0.219 313 A C 2.448 180.017 177.584 -0.024 0.000 1.164 313 A CA 2.447 54.471 52.037 -0.022 0.000 0.644 313 A CB -0.541 18.447 19.000 -0.021 0.000 0.805 313 A HN 0.480 nan 8.150 nan 0.000 0.449 314 T N -2.881 111.655 114.554 -0.031 0.000 2.953 314 T HA 0.325 4.682 4.350 0.011 0.000 0.247 314 T C 0.670 175.350 174.700 -0.034 0.000 1.029 314 T CA 1.492 63.571 62.100 -0.034 0.000 1.144 314 T CB -0.004 68.837 68.868 -0.044 0.000 0.870 314 T HN 0.408 nan 8.240 nan 0.000 0.446 315 S N -0.890 114.789 115.700 -0.035 0.000 2.654 315 S HA 0.358 4.834 4.470 0.011 0.000 0.267 315 S C -1.822 172.760 174.600 -0.030 0.000 1.151 315 S CA -0.697 57.485 58.200 -0.030 0.000 0.873 315 S CB 1.013 64.194 63.200 -0.032 0.000 1.181 315 S HN 0.184 nan 8.310 nan 0.000 0.489 316 Q N 1.425 121.211 119.800 -0.023 0.000 2.640 316 Q HA 0.456 4.803 4.340 0.011 0.000 0.389 316 Q C -1.184 174.807 176.000 -0.016 0.000 1.012 316 Q CA 0.081 55.873 55.803 -0.019 0.000 1.060 316 Q CB 0.177 28.909 28.738 -0.010 0.000 1.332 316 Q HN 0.401 nan 8.270 nan 0.000 0.418 317 D N -0.875 119.507 120.400 -0.029 0.000 2.607 317 D HA 0.349 4.996 4.640 0.011 0.000 0.253 317 D C -0.783 175.486 176.300 -0.051 0.000 1.171 317 D CA -0.549 53.438 54.000 -0.022 0.000 1.084 317 D CB 0.782 41.569 40.800 -0.022 0.000 1.203 317 D HN -0.120 nan 8.370 nan 0.000 0.629 318 D N 0.088 120.462 120.400 -0.045 0.000 2.453 318 D HA 0.360 5.006 4.640 0.011 0.000 0.238 318 D C -0.954 175.169 176.300 -0.295 0.000 1.088 318 D CA -0.206 53.698 54.000 -0.161 0.000 0.854 318 D CB 0.633 41.455 40.800 0.038 0.000 1.076 318 D HN 0.175 nan 8.370 nan 0.000 0.533 319 c N 2.635 120.959 118.600 -0.459 0.000 2.411 319 c HA 0.649 5.225 4.570 0.011 0.000 0.330 319 c C -0.520 173.266 174.090 -0.506 0.000 1.224 319 c CA -0.722 55.392 56.329 -0.358 0.000 1.770 319 c CB -0.137 42.258 42.510 -0.192 0.000 2.297 319 c HN 0.516 nan 8.230 nan 0.000 0.507 320 Y N 0.246 120.600 120.300 0.090 0.000 2.576 320 Y HA 0.578 5.135 4.550 0.011 0.000 0.346 320 Y C 0.100 176.125 175.900 0.208 0.000 1.018 320 Y CA -0.996 57.204 58.100 0.166 0.000 1.050 320 Y CB 1.316 39.925 38.460 0.249 0.000 1.280 320 Y HN 0.443 nan 8.280 nan 0.000 0.474 321 K N 1.126 121.739 120.400 0.355 0.000 2.259 321 K HA 0.348 4.675 4.320 0.011 0.000 0.252 321 K C -1.505 175.210 176.600 0.192 0.000 0.936 321 K CA -0.947 55.487 56.287 0.244 0.000 0.810 321 K CB 1.867 34.447 32.500 0.134 0.000 1.143 321 K HN 0.489 nan 8.250 nan 0.000 0.427 322 F N 2.301 122.091 119.950 -0.266 0.000 2.519 322 F HA 0.095 4.629 4.527 0.011 0.000 0.375 322 F C 0.521 176.268 175.800 -0.089 0.000 1.084 322 F CA -0.572 57.212 58.000 -0.361 0.000 1.147 322 F CB 0.276 38.773 39.000 -0.839 0.000 1.088 322 F HN 0.629 nan 8.300 nan 0.000 0.555 323 A N 7.966 130.645 122.820 -0.236 0.000 2.797 323 A HA 0.400 4.726 4.320 0.011 0.000 0.287 323 A C 0.070 177.453 177.584 -0.335 0.000 1.369 323 A CA -0.186 51.735 52.037 -0.193 0.000 0.968 323 A CB -1.118 17.860 19.000 -0.037 0.000 1.069 323 A HN 0.615 nan 8.150 nan 0.000 0.571 324 I N 1.510 121.661 120.570 -0.698 0.000 2.476 324 I HA 0.221 4.398 4.170 0.011 0.000 0.281 324 I C -0.221 175.801 176.117 -0.158 0.000 1.040 324 I CA -0.246 60.752 61.300 -0.502 0.000 1.094 324 I CB 1.919 39.474 38.000 -0.741 0.000 1.219 324 I HN 0.293 nan 8.210 nan 0.000 0.450 325 S N 4.247 119.876 115.700 -0.118 0.000 2.664 325 S HA 0.530 5.006 4.470 0.011 0.000 0.304 325 S C -0.558 173.696 174.600 -0.578 0.000 1.099 325 S CA -0.858 57.178 58.200 -0.273 0.000 1.003 325 S CB 2.063 65.147 63.200 -0.193 0.000 1.092 325 S HN 0.627 nan 8.310 nan 0.000 0.525 326 Q N 0.417 119.577 119.800 -1.067 0.000 2.340 326 Q HA 0.505 4.852 4.340 0.011 0.000 0.249 326 Q C -0.579 175.209 176.000 -0.353 0.000 0.957 326 Q CA -0.204 55.074 55.803 -0.876 0.000 0.882 326 Q CB 0.869 29.074 28.738 -0.889 0.000 1.235 326 Q HN 0.749 nan 8.270 nan 0.000 0.439 327 S N 0.667 116.244 115.700 -0.205 0.000 2.569 327 S HA 0.448 4.924 4.470 0.011 0.000 0.280 327 S C -0.414 174.120 174.600 -0.110 0.000 1.111 327 S CA -0.154 57.964 58.200 -0.136 0.000 0.887 327 S CB 1.642 64.775 63.200 -0.112 0.000 1.095 327 S HN 0.721 nan 8.310 nan 0.000 0.476 328 S N 0.609 116.242 115.700 -0.111 0.000 2.730 328 S HA 0.175 4.652 4.470 0.011 0.000 0.244 328 S C 0.546 175.046 174.600 -0.167 0.000 1.022 328 S CA 0.376 58.502 58.200 -0.122 0.000 1.014 328 S CB -0.095 63.055 63.200 -0.083 0.000 0.963 328 S HN 0.918 nan 8.310 nan 0.000 0.540 329 T N -1.770 112.687 114.554 -0.162 0.000 3.339 329 T HA 0.635 4.991 4.350 0.011 0.000 0.292 329 T C 0.824 175.401 174.700 -0.205 0.000 1.012 329 T CA 0.045 62.038 62.100 -0.180 0.000 0.937 329 T CB 0.071 68.856 68.868 -0.138 0.000 1.164 329 T HN 1.342 nan 8.240 nan 0.000 0.509 330 G N 1.090 109.769 108.800 -0.202 0.000 2.655 330 G HA2 -0.023 3.943 3.960 0.011 0.000 0.680 330 G HA3 -0.023 3.943 3.960 0.011 0.000 0.680 330 G C -0.462 174.379 174.900 -0.098 0.000 1.302 330 G CA -0.654 44.355 45.100 -0.152 0.000 0.872 330 G HN 0.490 nan 8.290 nan 0.000 0.540 331 T N -0.061 114.462 114.554 -0.050 0.000 2.907 331 T HA 0.506 4.862 4.350 0.011 0.000 0.298 331 T C 0.291 174.960 174.700 -0.052 0.000 1.017 331 T CA 0.176 62.259 62.100 -0.028 0.000 1.118 331 T CB 1.374 70.248 68.868 0.010 0.000 0.948 331 T HN 1.164 nan 8.240 nan 0.000 0.531 332 V N 4.653 124.543 119.914 -0.040 0.000 2.482 332 V HA 0.322 4.448 4.120 0.011 0.000 0.295 332 V C -0.142 175.955 176.094 0.006 0.000 1.026 332 V CA -0.697 61.586 62.300 -0.030 0.000 0.856 332 V CB 1.527 33.326 31.823 -0.041 0.000 1.001 332 V HN 0.892 nan 8.190 nan 0.000 0.424 333 M N 4.560 124.183 119.600 0.038 0.000 2.435 333 M HA 0.387 4.873 4.480 0.011 0.000 0.344 333 M C 0.985 177.341 176.300 0.094 0.000 1.329 333 M CA 0.097 55.437 55.300 0.066 0.000 1.320 333 M CB 0.600 33.252 32.600 0.088 0.000 1.309 333 M HN 0.801 nan 8.290 nan 0.000 0.451 334 G N 0.982 109.826 108.800 0.073 0.000 2.553 334 G HA2 0.438 4.405 3.960 0.011 0.000 0.278 334 G HA3 0.438 4.405 3.960 0.011 0.000 0.278 334 G C 0.915 175.880 174.900 0.108 0.000 1.349 334 G CA -0.001 45.148 45.100 0.082 0.000 1.037 334 G HN 0.732 nan 8.290 nan 0.000 0.508 335 A N -1.089 121.798 122.820 0.112 0.000 1.948 335 A HA -0.087 4.239 4.320 0.011 0.000 0.220 335 A C 2.589 180.254 177.584 0.135 0.000 1.177 335 A CA 3.153 55.275 52.037 0.142 0.000 0.636 335 A CB -1.004 18.127 19.000 0.219 0.000 0.815 335 A HN 1.366 nan 8.150 nan 0.000 0.449 336 V N -2.427 117.553 119.914 0.111 0.000 2.626 336 V HA -0.155 3.971 4.120 0.011 0.000 0.252 336 V C 2.053 178.210 176.094 0.105 0.000 1.067 336 V CA 1.607 63.963 62.300 0.093 0.000 1.081 336 V CB -0.813 31.051 31.823 0.069 0.000 0.686 336 V HN 0.411 nan 8.190 nan 0.000 0.468 337 I N -0.049 120.603 120.570 0.137 0.000 2.277 337 I HA -0.046 4.130 4.170 0.011 0.000 0.243 337 I C 2.664 178.978 176.117 0.329 0.000 1.094 337 I CA 1.784 63.208 61.300 0.206 0.000 1.393 337 I CB -0.899 37.203 38.000 0.169 0.000 1.078 337 I HN 0.316 nan 8.210 nan 0.000 0.417 338 M N 0.177 119.937 119.600 0.266 0.000 2.279 338 M HA -0.142 4.344 4.480 0.011 0.000 0.264 338 M C 0.539 176.957 176.300 0.197 0.000 1.062 338 M CA 0.936 56.408 55.300 0.286 0.000 1.099 338 M CB -0.445 32.250 32.600 0.159 0.000 1.394 338 M HN 0.130 nan 8.290 nan 0.000 0.426 339 E N 0.304 120.559 120.200 0.093 0.000 2.452 339 E HA 0.100 4.456 4.350 0.011 0.000 0.261 339 E C 0.965 177.496 176.600 -0.115 0.000 0.987 339 E CA 0.563 56.968 56.400 0.009 0.000 0.926 339 E CB 0.205 29.925 29.700 0.032 0.000 0.934 339 E HN 0.498 nan 8.360 nan 0.000 0.452 340 G N 2.682 111.411 108.800 -0.118 0.000 2.148 340 G HA2 -0.299 3.668 3.960 0.011 0.000 0.254 340 G HA3 -0.299 3.668 3.960 0.011 0.000 0.254 340 G C -0.211 174.437 174.900 -0.420 0.000 0.981 340 G CA -0.103 44.847 45.100 -0.251 0.000 0.670 340 G HN 0.444 nan 8.290 nan 0.000 0.528 341 F N -1.387 118.632 119.950 0.116 0.000 2.588 341 F HA 0.589 5.122 4.527 0.010 0.000 0.310 341 F C -0.241 175.634 175.800 0.124 0.000 1.082 341 F CA -1.625 56.457 58.000 0.136 0.000 0.929 341 F CB 1.666 40.777 39.000 0.185 0.000 1.254 341 F HN 0.017 nan 8.300 nan 0.000 0.455 342 Y N 3.297 123.684 120.300 0.145 0.000 2.367 342 Y HA 0.634 5.190 4.550 0.010 0.000 0.342 342 Y C -1.071 174.696 175.900 -0.223 0.000 0.979 342 Y CA -1.345 56.732 58.100 -0.039 0.000 1.161 342 Y CB 0.885 39.308 38.460 -0.062 0.000 1.155 342 Y HN 0.256 nan 8.280 nan 0.000 0.503 343 V N 7.503 127.146 119.914 -0.452 0.000 2.370 343 V HA 0.361 4.487 4.120 0.011 0.000 0.283 343 V C -0.558 174.947 176.094 -0.981 0.000 1.023 343 V CA -0.991 60.803 62.300 -0.843 0.000 0.857 343 V CB 1.254 32.635 31.823 -0.737 0.000 0.985 343 V HN 0.557 nan 8.190 nan 0.000 0.443 344 V N 5.663 124.916 119.914 -1.102 0.000 2.370 344 V HA 0.414 4.540 4.120 0.011 0.000 0.279 344 V C -0.408 175.129 176.094 -0.930 0.000 1.029 344 V CA -0.283 61.495 62.300 -0.870 0.000 0.870 344 V CB 1.054 32.487 31.823 -0.650 0.000 0.984 344 V HN 0.709 nan 8.190 nan 0.000 0.451 345 F N 2.850 122.280 119.950 -0.866 0.000 2.384 345 F HA 0.297 4.832 4.527 0.012 0.000 0.359 345 F C 0.777 176.212 175.800 -0.607 0.000 1.143 345 F CA -0.485 56.941 58.000 -0.957 0.000 1.216 345 F CB 0.558 38.420 39.000 -1.898 0.000 1.512 345 F HN 0.427 nan 8.300 nan 0.000 0.573 346 D N 2.916 123.196 120.400 -0.200 0.000 2.558 346 D HA 0.103 4.749 4.640 0.011 0.000 0.221 346 D C 1.440 177.772 176.300 0.054 0.000 1.143 346 D CA 0.085 54.050 54.000 -0.059 0.000 1.010 346 D CB 0.219 40.996 40.800 -0.037 0.000 1.068 346 D HN 0.437 nan 8.370 nan 0.000 0.511 347 R N 1.303 121.875 120.500 0.121 0.000 2.105 347 R HA -0.124 4.222 4.340 0.011 0.000 0.239 347 R C 2.120 178.544 176.300 0.206 0.000 1.135 347 R CA 1.469 57.734 56.100 0.275 0.000 0.967 347 R CB -0.052 30.458 30.300 0.350 0.000 0.861 347 R HN 0.330 nan 8.270 nan 0.000 0.442 348 A N 1.153 124.060 122.820 0.145 0.000 1.940 348 A HA -0.147 4.179 4.320 0.011 0.000 0.219 348 A C 1.715 179.333 177.584 0.057 0.000 1.176 348 A CA 1.287 53.385 52.037 0.101 0.000 0.631 348 A CB -0.178 18.868 19.000 0.077 0.000 0.814 348 A HN 0.226 nan 8.150 nan 0.000 0.446 349 R N -1.149 119.367 120.500 0.027 0.000 2.507 349 R HA 0.192 4.539 4.340 0.011 0.000 0.298 349 R C -0.515 175.794 176.300 0.014 0.000 0.999 349 R CA -0.114 55.978 56.100 -0.013 0.000 1.082 349 R CB 0.148 30.391 30.300 -0.095 0.000 1.246 349 R HN 0.409 nan 8.270 nan 0.000 0.553 350 K N 1.810 122.254 120.400 0.074 0.000 3.278 350 K HA -0.247 4.079 4.320 0.011 0.000 0.270 350 K C -0.600 176.068 176.600 0.114 0.000 0.955 350 K CA 1.002 57.358 56.287 0.114 0.000 0.723 350 K CB -1.180 31.365 32.500 0.076 0.000 1.382 350 K HN 0.486 nan 8.250 nan 0.000 0.461 351 R N -0.778 119.787 120.500 0.107 0.000 2.710 351 R HA 0.685 5.031 4.340 0.011 0.000 0.270 351 R C -1.021 175.344 176.300 0.108 0.000 1.021 351 R CA -1.145 55.033 56.100 0.130 0.000 0.889 351 R CB 1.365 31.716 30.300 0.085 0.000 1.243 351 R HN 0.058 nan 8.270 nan 0.000 0.464 352 I N 1.053 121.686 120.570 0.106 0.000 2.436 352 I HA 0.445 4.622 4.170 0.011 0.000 0.289 352 I C 0.005 175.996 176.117 -0.210 0.000 1.010 352 I CA -0.912 60.267 61.300 -0.203 0.000 1.098 352 I CB 2.313 40.122 38.000 -0.319 0.000 1.266 352 I HN 0.880 nan 8.210 nan 0.000 0.434 353 G N 5.249 113.683 108.800 -0.610 0.000 2.389 353 G HA2 0.716 4.682 3.960 0.011 0.000 0.328 353 G HA3 0.716 4.682 3.960 0.011 0.000 0.328 353 G C -1.309 173.020 174.900 -0.950 0.000 1.133 353 G CA -0.220 44.267 45.100 -1.022 0.000 0.891 353 G HN 0.328 nan 8.290 nan 0.000 0.485 354 F N 0.382 119.975 119.950 -0.595 0.000 2.551 354 F HA 0.753 5.286 4.527 0.011 0.000 0.316 354 F C 0.401 176.014 175.800 -0.311 0.000 1.089 354 F CA -0.518 57.239 58.000 -0.405 0.000 0.915 354 F CB 2.792 41.601 39.000 -0.318 0.000 1.186 354 F HN 0.726 nan 8.300 nan 0.000 0.456 355 A N 1.373 124.207 122.820 0.024 0.000 2.594 355 A HA 0.695 5.022 4.320 0.011 0.000 0.295 355 A C -1.543 176.262 177.584 0.369 0.000 1.071 355 A CA -0.812 51.297 52.037 0.121 0.000 0.685 355 A CB 1.049 19.966 19.000 -0.139 0.000 1.285 355 A HN 0.453 nan 8.150 nan 0.000 0.405 356 V N 1.912 122.043 119.914 0.362 0.000 2.540 356 V HA 0.235 4.361 4.120 0.011 0.000 0.297 356 V C 1.278 177.512 176.094 0.233 0.000 1.024 356 V CA 0.634 63.120 62.300 0.310 0.000 1.105 356 V CB 1.043 32.952 31.823 0.142 0.000 0.938 356 V HN 0.979 nan 8.190 nan 0.000 0.482 357 S N 4.321 120.136 115.700 0.192 0.000 2.585 357 S HA 0.351 4.828 4.470 0.011 0.000 0.273 357 S C 1.399 176.058 174.600 0.097 0.000 1.339 357 S CA -0.055 58.235 58.200 0.149 0.000 1.028 357 S CB 1.305 64.571 63.200 0.110 0.000 0.906 357 S HN 0.986 nan 8.310 nan 0.000 0.528 358 A N 2.383 125.229 122.820 0.044 0.000 2.070 358 A HA -0.030 4.296 4.320 0.011 0.000 0.220 358 A C 1.645 179.300 177.584 0.120 0.000 1.159 358 A CA 1.262 53.314 52.037 0.025 0.000 0.656 358 A CB -1.108 17.867 19.000 -0.041 0.000 0.800 358 A HN 1.256 nan 8.150 nan 0.000 0.453 359 c N 0.286 118.951 118.600 0.108 0.000 2.508 359 c HA 0.521 5.097 4.570 0.011 0.000 0.330 359 c C 0.523 174.666 174.090 0.089 0.000 1.435 359 c CA -0.968 55.418 56.329 0.094 0.000 1.712 359 c CB -2.149 40.385 42.510 0.041 0.000 2.741 359 c HN 0.593 nan 8.230 nan 0.000 0.562 360 H N -0.547 118.521 119.070 -0.004 0.000 2.690 360 H HA 0.452 5.015 4.556 0.011 0.000 0.365 360 H C -0.526 174.846 175.328 0.073 0.000 1.142 360 H CA -0.297 55.733 56.048 -0.030 0.000 1.417 360 H CB 0.618 30.344 29.762 -0.060 0.000 1.446 360 H HN 0.258 nan 8.280 nan 0.000 0.599 361 V N 5.696 125.540 119.914 -0.118 0.000 2.488 361 V HA 0.196 4.323 4.120 0.011 0.000 0.277 361 V C 0.403 176.435 176.094 -0.103 0.000 1.046 361 V CA 0.114 62.302 62.300 -0.187 0.000 0.986 361 V CB -0.074 31.613 31.823 -0.226 0.000 0.989 361 V HN 1.073 nan 8.190 nan 0.000 0.475 362 H N 2.718 121.585 119.070 -0.339 0.000 3.121 362 H HA 0.398 4.960 4.556 0.010 0.000 0.337 362 H C -1.142 174.060 175.328 -0.211 0.000 1.198 362 H CA -0.851 55.057 56.048 -0.233 0.000 1.274 362 H CB 1.637 31.289 29.762 -0.185 0.000 1.954 362 H HN 0.608 nan 8.280 nan 0.000 0.531 363 D N 1.467 121.762 120.400 -0.175 0.000 2.871 363 D HA 0.135 4.781 4.640 0.011 0.000 0.223 363 D C 0.706 177.008 176.300 0.003 0.000 1.225 363 D CA -0.082 53.828 54.000 -0.151 0.000 1.188 363 D CB 0.594 41.338 40.800 -0.094 0.000 1.105 363 D HN 0.632 nan 8.370 nan 0.000 0.444 364 E N -1.842 118.418 120.200 0.099 0.000 2.434 364 E HA 0.206 4.563 4.350 0.011 0.000 0.207 364 E C 1.278 177.755 176.600 -0.206 0.000 0.929 364 E CA -0.023 56.343 56.400 -0.055 0.000 1.001 364 E CB 0.380 29.993 29.700 -0.146 0.000 1.016 364 E HN 0.215 nan 8.360 nan 0.000 0.502 365 F N 0.540 120.506 119.950 0.028 0.000 2.553 365 F HA 0.313 4.847 4.527 0.010 0.000 0.282 365 F C 1.055 176.875 175.800 0.034 0.000 1.089 365 F CA 0.049 58.068 58.000 0.033 0.000 1.411 365 F CB 0.472 39.493 39.000 0.035 0.000 1.125 365 F HN -0.309 nan 8.300 nan 0.000 0.610 366 R N -0.973 119.658 120.500 0.218 0.000 2.919 366 R HA 0.690 5.037 4.340 0.011 0.000 0.260 366 R C -0.854 175.506 176.300 0.100 0.000 1.067 366 R CA -0.682 55.496 56.100 0.129 0.000 1.003 366 R CB 1.967 32.327 30.300 0.100 0.000 1.192 366 R HN -0.146 nan 8.270 nan 0.000 0.488 367 T N -0.503 114.107 114.554 0.092 0.000 2.932 367 T HA 0.547 4.904 4.350 0.011 0.000 0.318 367 T C -1.306 173.447 174.700 0.087 0.000 1.265 367 T CA -0.482 61.687 62.100 0.116 0.000 1.036 367 T CB 1.470 70.433 68.868 0.159 0.000 1.209 367 T HN 0.681 nan 8.240 nan 0.000 0.484 368 A N 2.153 125.013 122.820 0.067 0.000 2.445 368 A HA 0.774 5.101 4.320 0.011 0.000 0.242 368 A C 0.489 178.151 177.584 0.131 0.000 1.075 368 A CA 0.274 52.335 52.037 0.040 0.000 0.777 368 A CB -0.279 18.622 19.000 -0.165 0.000 1.013 368 A HN 1.529 nan 8.150 nan 0.000 0.493 369 A N 0.823 123.777 122.820 0.223 0.000 2.594 369 A HA 0.672 4.998 4.320 0.011 0.000 0.291 369 A C -1.248 176.491 177.584 0.257 0.000 1.105 369 A CA -0.431 51.740 52.037 0.222 0.000 0.694 369 A CB 1.400 20.470 19.000 0.117 0.000 1.291 369 A HN 1.367 nan 8.150 nan 0.000 0.410 370 V N 1.626 121.646 119.914 0.177 0.000 2.380 370 V HA 0.459 4.585 4.120 0.011 0.000 0.286 370 V C -0.517 175.532 176.094 -0.075 0.000 1.015 370 V CA -0.241 62.084 62.300 0.043 0.000 0.834 370 V CB 0.940 32.837 31.823 0.123 0.000 1.009 370 V HN 0.919 nan 8.190 nan 0.000 0.428 371 E N 2.395 122.481 120.200 -0.190 0.000 2.256 371 E HA 0.879 5.236 4.350 0.011 0.000 0.267 371 E C 0.115 176.420 176.600 -0.491 0.000 0.892 371 E CA -0.577 55.691 56.400 -0.219 0.000 0.775 371 E CB 2.739 32.465 29.700 0.043 0.000 1.207 371 E HN 0.861 nan 8.360 nan 0.000 0.420 372 G N 1.567 109.934 108.800 -0.722 0.000 2.441 372 G HA2 0.364 4.330 3.960 0.011 0.000 0.294 372 G HA3 0.364 4.330 3.960 0.011 0.000 0.294 372 G C -2.910 171.735 174.900 -0.424 0.000 1.393 372 G CA -0.815 43.702 45.100 -0.973 0.000 0.796 372 G HN 0.390 nan 8.290 nan 0.000 0.494 373 P HA 0.743 nan 4.420 nan 0.000 0.281 373 P C -1.418 175.651 177.300 -0.385 0.000 1.264 373 P CA -0.388 62.635 63.100 -0.128 0.000 0.824 373 P CB 1.435 33.251 31.700 0.195 0.000 1.092 374 F N -1.235 118.740 119.950 0.041 0.000 2.620 374 F HA 0.395 4.928 4.527 0.011 0.000 0.320 374 F C -0.050 175.794 175.800 0.072 0.000 1.069 374 F CA -0.981 57.061 58.000 0.069 0.000 0.953 374 F CB 2.079 41.161 39.000 0.137 0.000 1.322 374 F HN -0.068 nan 8.300 nan 0.000 0.479 375 V N 1.212 121.274 119.914 0.246 0.000 2.398 375 V HA 0.589 4.715 4.120 0.011 0.000 0.286 375 V C -0.663 175.491 176.094 0.101 0.000 1.026 375 V CA -0.311 62.075 62.300 0.142 0.000 0.868 375 V CB 1.695 33.574 31.823 0.094 0.000 0.982 375 V HN 0.791 nan 8.190 nan 0.000 0.443 376 T N 6.150 120.751 114.554 0.077 0.000 3.011 376 T HA 0.547 4.903 4.350 0.011 0.000 0.303 376 T C -0.520 174.200 174.700 0.033 0.000 0.997 376 T CA -0.436 61.683 62.100 0.032 0.000 1.007 376 T CB 1.143 70.022 68.868 0.019 0.000 1.017 376 T HN 0.314 nan 8.240 nan 0.000 0.443 377 L N 2.318 123.551 121.223 0.018 0.000 2.399 377 L HA 0.410 4.756 4.340 0.011 0.000 0.266 377 L C 0.264 177.144 176.870 0.016 0.000 1.114 377 L CA -0.663 54.188 54.840 0.019 0.000 0.804 377 L CB 0.367 42.433 42.059 0.012 0.000 1.146 377 L HN 0.715 nan 8.230 nan 0.000 0.451 378 D N 1.758 122.169 120.400 0.019 0.000 2.701 378 D HA -0.227 4.419 4.640 0.011 0.000 0.235 378 D C 1.122 177.436 176.300 0.023 0.000 1.155 378 D CA 0.749 54.759 54.000 0.017 0.000 0.649 378 D CB -0.474 40.331 40.800 0.008 0.000 1.050 378 D HN 0.608 nan 8.370 nan 0.000 0.425 379 M N -0.547 119.072 119.600 0.033 0.000 2.159 379 M HA -0.203 4.284 4.480 0.011 0.000 0.263 379 M C 2.120 178.447 176.300 0.045 0.000 1.063 379 M CA 1.536 56.861 55.300 0.041 0.000 1.110 379 M CB -0.121 32.510 32.600 0.052 0.000 1.374 379 M HN -0.050 nan 8.290 nan 0.000 0.411 380 E N 0.953 121.178 120.200 0.042 0.000 2.204 380 E HA -0.183 4.173 4.350 0.011 0.000 0.195 380 E C 1.193 177.815 176.600 0.037 0.000 0.990 380 E CA 1.268 57.693 56.400 0.042 0.000 0.821 380 E CB -0.234 29.486 29.700 0.034 0.000 0.750 380 E HN 0.375 nan 8.360 nan 0.000 0.477 381 D N -1.021 119.396 120.400 0.028 0.000 2.348 381 D HA -0.090 4.556 4.640 0.011 0.000 0.216 381 D C 1.324 177.645 176.300 0.034 0.000 0.970 381 D CA 0.484 54.497 54.000 0.021 0.000 0.889 381 D CB -0.301 40.505 40.800 0.009 0.000 0.912 381 D HN 0.282 nan 8.370 nan 0.000 0.524 382 c N 0.789 119.418 118.600 0.047 0.000 2.456 382 c HA 0.143 4.719 4.570 0.011 0.000 0.279 382 c C 1.650 175.801 174.090 0.102 0.000 1.427 382 c CA -0.146 56.222 56.329 0.065 0.000 1.778 382 c CB -1.061 41.496 42.510 0.077 0.000 1.842 382 c HN 0.221 nan 8.230 nan 0.000 0.531 383 G N -0.801 108.059 108.800 0.099 0.000 2.380 383 G HA2 0.367 4.333 3.960 0.011 0.000 0.262 383 G HA3 0.367 4.333 3.960 0.011 0.000 0.262 383 G C -0.794 174.200 174.900 0.156 0.000 1.243 383 G CA 0.017 45.197 45.100 0.134 0.000 0.865 383 G HN 0.418 nan 8.290 nan 0.000 0.513 384 Y N 3.069 123.428 120.300 0.099 0.000 2.309 384 Y HA 0.323 4.880 4.550 0.011 0.000 0.327 384 Y C 0.386 176.347 175.900 0.101 0.000 1.172 384 Y CA -0.542 57.626 58.100 0.113 0.000 1.280 384 Y CB 0.747 39.323 38.460 0.194 0.000 1.234 384 Y HN 0.495 nan 8.280 nan 0.000 0.512 385 N N 0.000 118.232 118.700 -0.780 0.000 1.763 385 N HA 0.000 4.746 4.740 0.011 0.000 0.220 385 N CA 0.000 52.727 53.050 -0.539 0.000 0.885 385 N CB 0.000 38.312 38.487 -0.292 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667