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 2g94_1_A 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 SLQLcGAGFP LNQSEVLASV 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 0.000 176.655 176.600 0.092 0.000 1.382 1 E CA 0.000 56.443 56.400 0.072 0.000 0.976 1 E CB 0.000 29.743 29.700 0.071 0.000 0.812 2 M N 1.722 121.371 119.600 0.081 0.000 2.414 2 M HA 0.263 4.754 4.480 0.018 0.000 0.251 2 M C 0.326 176.664 176.300 0.062 0.000 1.116 2 M CA 0.029 55.383 55.300 0.091 0.000 1.056 2 M CB 1.433 34.096 32.600 0.105 0.000 1.388 2 M HN -0.119 nan 8.290 nan 0.000 0.487 3 V N 2.822 122.760 119.914 0.040 0.000 2.673 3 V HA -0.092 4.039 4.120 0.018 0.000 0.303 3 V C 0.231 176.320 176.094 -0.009 0.000 1.046 3 V CA 0.686 62.996 62.300 0.016 0.000 1.126 3 V CB 0.219 32.042 31.823 0.000 0.000 0.934 3 V HN 0.548 nan 8.190 nan 0.000 0.487 4 D N 2.732 123.123 120.400 -0.015 0.000 2.907 4 D HA -0.164 4.487 4.640 0.018 0.000 0.226 4 D C 0.847 177.111 176.300 -0.059 0.000 1.141 4 D CA 1.208 55.186 54.000 -0.037 0.000 0.779 4 D CB -1.104 39.667 40.800 -0.048 0.000 1.095 4 D HN 0.923 nan 8.370 nan 0.000 0.430 5 N N 0.099 118.781 118.700 -0.031 0.000 2.383 5 N HA -0.006 4.744 4.740 0.018 0.000 0.192 5 N C 0.378 175.875 175.510 -0.023 0.000 1.141 5 N CA 0.142 53.175 53.050 -0.028 0.000 0.851 5 N CB 0.196 38.720 38.487 0.062 0.000 0.976 5 N HN 0.351 nan 8.380 nan 0.000 0.465 6 L N 0.015 121.212 121.223 -0.044 0.000 2.334 6 L HA 0.553 4.904 4.340 0.018 0.000 0.272 6 L C 0.415 177.190 176.870 -0.160 0.000 1.020 6 L CA -0.868 53.921 54.840 -0.084 0.000 0.812 6 L CB 1.736 43.778 42.059 -0.029 0.000 1.264 6 L HN -0.073 nan 8.230 nan 0.000 0.439 7 R N 0.076 120.327 120.500 -0.414 0.000 2.888 7 R HA 0.821 5.172 4.340 0.018 0.000 0.264 7 R C -0.454 175.409 176.300 -0.730 0.000 1.045 7 R CA -0.376 55.410 56.100 -0.525 0.000 0.962 7 R CB 2.283 32.259 30.300 -0.541 0.000 1.210 7 R HN 0.862 nan 8.270 nan 0.000 0.479 8 G N 0.868 109.418 108.800 -0.417 0.000 2.409 8 G HA2 -0.048 3.922 3.960 0.018 0.000 0.421 8 G HA3 -0.048 3.922 3.960 0.018 0.000 0.421 8 G C -1.613 172.961 174.900 -0.544 0.000 1.259 8 G CA -0.287 44.608 45.100 -0.342 0.000 1.011 8 G HN 0.747 nan 8.290 nan 0.000 0.497 9 K N -2.005 117.903 120.400 -0.819 0.000 2.672 9 K HA 0.700 5.030 4.320 0.018 0.000 0.295 9 K C 0.125 176.343 176.600 -0.638 0.000 1.042 9 K CA -0.246 55.566 56.287 -0.791 0.000 0.869 9 K CB 0.665 32.993 32.500 -0.287 0.000 1.541 9 K HN 1.818 nan 8.250 nan 0.000 0.396 10 S N -0.769 114.792 115.700 -0.232 0.000 2.580 10 S HA 0.465 4.946 4.470 0.018 0.000 0.266 10 S C 1.177 175.749 174.600 -0.046 0.000 1.354 10 S CA 0.699 58.884 58.200 -0.025 0.000 1.008 10 S CB 0.412 63.665 63.200 0.089 0.000 0.898 10 S HN 1.607 nan 8.310 nan 0.000 0.555 11 G N 1.428 110.228 108.800 0.000 0.000 3.329 11 G HA2 -0.309 3.662 3.960 0.018 0.000 0.220 11 G HA3 -0.309 3.662 3.960 0.018 0.000 0.220 11 G C 0.859 175.766 174.900 0.011 0.000 1.358 11 G CA 0.565 45.666 45.100 0.002 0.000 0.856 11 G HN 0.715 nan 8.290 nan 0.000 0.551 12 Q N 0.462 120.261 119.800 -0.001 0.000 2.349 12 Q HA 0.455 4.806 4.340 0.018 0.000 0.209 12 Q C 1.126 177.263 176.000 0.229 0.000 0.920 12 Q CA 0.733 56.581 55.803 0.076 0.000 0.901 12 Q CB 1.151 29.906 28.738 0.027 0.000 1.021 12 Q HN 1.832 nan 8.270 nan 0.000 0.519 13 G N 0.216 109.038 108.800 0.035 0.000 2.525 13 G HA2 -0.127 3.844 3.960 0.018 0.000 0.685 13 G HA3 -0.127 3.844 3.960 0.018 0.000 0.685 13 G C -1.664 173.163 174.900 -0.121 0.000 1.285 13 G CA -1.026 44.073 45.100 -0.002 0.000 0.849 13 G HN 0.104 nan 8.290 nan 0.000 0.653 14 Y N 0.671 120.956 120.300 -0.024 0.000 2.328 14 Y HA 0.667 5.228 4.550 0.018 0.000 0.337 14 Y C 0.680 176.532 175.900 -0.080 0.000 1.008 14 Y CA -0.206 57.843 58.100 -0.085 0.000 1.129 14 Y CB 1.597 39.999 38.460 -0.096 0.000 1.185 14 Y HN 0.774 nan 8.280 nan 0.000 0.476 15 Y N 0.598 120.932 120.300 0.056 0.000 2.576 15 Y HA 0.829 5.389 4.550 0.018 0.000 0.346 15 Y C -1.697 174.223 175.900 0.034 0.000 1.018 15 Y CA -1.755 56.342 58.100 -0.005 0.000 1.050 15 Y CB 0.943 39.413 38.460 0.018 0.000 1.280 15 Y HN 0.389 nan 8.280 nan 0.000 0.474 16 V N 1.462 121.489 119.914 0.190 0.000 2.864 16 V HA 0.431 4.562 4.120 0.018 0.000 0.314 16 V C -0.825 175.379 176.094 0.184 0.000 1.073 16 V CA -0.840 61.535 62.300 0.125 0.000 0.956 16 V CB 1.819 33.660 31.823 0.029 0.000 1.023 16 V HN 0.991 nan 8.190 nan 0.000 0.435 17 E N 5.239 125.545 120.200 0.177 0.000 2.313 17 E HA 0.527 4.888 4.350 0.018 0.000 0.276 17 E C -0.881 175.760 176.600 0.068 0.000 1.031 17 E CA -0.336 56.155 56.400 0.152 0.000 0.857 17 E CB 1.004 30.812 29.700 0.180 0.000 1.040 17 E HN 0.700 nan 8.360 nan 0.000 0.408 18 M N 1.987 121.615 119.600 0.046 0.000 2.631 18 M HA 0.347 4.838 4.480 0.018 0.000 0.288 18 M C -0.694 175.618 176.300 0.021 0.000 1.260 18 M CA -0.974 54.330 55.300 0.006 0.000 0.842 18 M CB 2.499 35.084 32.600 -0.024 0.000 1.743 18 M HN 0.586 nan 8.290 nan 0.000 0.461 19 T N -0.439 114.124 114.554 0.016 0.000 2.893 19 T HA 0.839 5.200 4.350 0.018 0.000 0.291 19 T C -0.760 173.960 174.700 0.034 0.000 1.028 19 T CA -0.790 61.324 62.100 0.022 0.000 0.995 19 T CB 1.712 70.590 68.868 0.017 0.000 1.051 19 T HN 0.730 nan 8.240 nan 0.000 0.470 20 V N -1.273 118.652 119.914 0.019 0.000 2.841 20 V HA 0.983 5.114 4.120 0.018 0.000 0.310 20 V C 0.394 176.532 176.094 0.073 0.000 1.090 20 V CA 0.128 62.430 62.300 0.004 0.000 0.930 20 V CB 0.708 32.405 31.823 -0.210 0.000 1.014 20 V HN 2.105 nan 8.190 nan 0.000 0.425 21 G N 2.966 111.843 108.800 0.129 0.000 2.796 21 G HA2 0.166 4.137 3.960 0.018 0.000 0.571 21 G HA3 0.166 4.137 3.960 0.018 0.000 0.571 21 G C -0.399 174.573 174.900 0.121 0.000 1.370 21 G CA -0.285 44.927 45.100 0.187 0.000 0.856 21 G HN 1.922 nan 8.290 nan 0.000 0.538 22 S N 2.258 118.026 115.700 0.114 0.000 2.733 22 S HA 0.695 5.176 4.470 0.018 0.000 0.294 22 S C -2.275 172.363 174.600 0.064 0.000 1.149 22 S CA -0.587 57.659 58.200 0.075 0.000 1.034 22 S CB 2.814 66.055 63.200 0.068 0.000 1.015 22 S HN 0.812 nan 8.310 nan 0.000 0.486 23 P HA 0.256 nan 4.420 nan 0.000 0.270 23 P C -2.891 174.436 177.300 0.046 0.000 1.223 23 P CA -1.497 61.625 63.100 0.038 0.000 0.785 23 P CB -0.830 30.884 31.700 0.024 0.000 0.923 24 P HA 0.097 nan 4.420 nan 0.000 0.263 24 P C -0.467 176.855 177.300 0.036 0.000 1.195 24 P CA 0.649 63.773 63.100 0.039 0.000 0.762 24 P CB 0.147 31.861 31.700 0.024 0.000 0.799 25 Q N 1.651 121.479 119.800 0.047 0.000 2.347 25 Q HA 0.286 4.637 4.340 0.018 0.000 0.262 25 Q C -0.292 175.723 176.000 0.025 0.000 0.980 25 Q CA -0.427 55.399 55.803 0.039 0.000 0.867 25 Q CB 1.056 29.843 28.738 0.081 0.000 1.242 25 Q HN 0.362 nan 8.270 nan 0.000 0.453 26 T N 3.924 118.487 114.554 0.015 0.000 2.851 26 T HA 0.462 4.822 4.350 0.018 0.000 0.298 26 T C -0.204 174.507 174.700 0.018 0.000 0.977 26 T CA -0.055 62.056 62.100 0.019 0.000 1.126 26 T CB 0.239 69.120 68.868 0.022 0.000 0.916 26 T HN 0.341 nan 8.240 nan 0.000 0.529 27 L N 3.258 124.498 121.223 0.029 0.000 2.466 27 L HA 0.451 4.802 4.340 0.018 0.000 0.258 27 L C -0.227 176.677 176.870 0.057 0.000 0.973 27 L CA -1.006 53.852 54.840 0.030 0.000 0.826 27 L CB 2.329 44.400 42.059 0.020 0.000 1.372 27 L HN 0.553 nan 8.230 nan 0.000 0.409 28 N N 2.497 121.224 118.700 0.044 0.000 2.434 28 N HA 0.525 5.276 4.740 0.018 0.000 0.272 28 N C -1.144 174.432 175.510 0.110 0.000 1.040 28 N CA -0.586 52.505 53.050 0.067 0.000 0.956 28 N CB 1.382 39.774 38.487 -0.158 0.000 1.108 28 N HN 0.260 nan 8.380 nan 0.000 0.481 29 I N 3.152 123.810 120.570 0.147 0.000 2.389 29 I HA 0.217 4.398 4.170 0.018 0.000 0.288 29 I C -0.051 176.074 176.117 0.013 0.000 0.999 29 I CA -0.788 60.573 61.300 0.100 0.000 1.129 29 I CB 1.282 39.340 38.000 0.098 0.000 1.288 29 I HN 0.439 nan 8.210 nan 0.000 0.444 30 L N 7.530 128.618 121.223 -0.225 0.000 2.455 30 L HA 0.156 4.507 4.340 0.018 0.000 0.272 30 L C -0.184 176.529 176.870 -0.262 0.000 1.174 30 L CA 0.274 54.828 54.840 -0.477 0.000 0.869 30 L CB 0.770 42.094 42.059 -1.226 0.000 1.130 30 L HN 0.343 nan 8.230 nan 0.000 0.474 31 V N 4.891 124.697 119.914 -0.180 0.000 2.389 31 V HA 0.220 4.351 4.120 0.018 0.000 0.264 31 V C -0.394 175.609 176.094 -0.152 0.000 1.049 31 V CA -0.225 61.978 62.300 -0.161 0.000 0.932 31 V CB 0.933 32.678 31.823 -0.130 0.000 1.011 31 V HN 0.780 nan 8.190 nan 0.000 0.475 32 D N 3.045 123.364 120.400 -0.135 0.000 2.440 32 D HA 0.253 4.904 4.640 0.018 0.000 0.252 32 D C 1.118 177.404 176.300 -0.023 0.000 1.180 32 D CA -0.186 53.774 54.000 -0.067 0.000 0.894 32 D CB 1.602 42.382 40.800 -0.034 0.000 1.111 32 D HN 0.585 nan 8.370 nan 0.000 0.544 33 T N -0.252 114.290 114.554 -0.020 0.000 3.160 33 T HA 0.109 4.470 4.350 0.018 0.000 0.257 33 T C 1.623 176.461 174.700 0.230 0.000 1.147 33 T CA 0.311 62.449 62.100 0.064 0.000 1.064 33 T CB 0.212 69.018 68.868 -0.103 0.000 0.949 33 T HN 0.300 nan 8.240 nan 0.000 0.526 34 G N 0.941 109.850 108.800 0.182 0.000 3.042 34 G HA2 0.403 4.374 3.960 0.018 0.000 0.212 34 G HA3 0.403 4.374 3.960 0.018 0.000 0.212 34 G C 0.396 175.442 174.900 0.243 0.000 1.166 34 G CA 0.155 45.405 45.100 0.250 0.000 0.767 34 G HN 0.770 nan 8.290 nan 0.000 0.546 35 S N -2.018 113.781 115.700 0.165 0.000 2.705 35 S HA 0.647 5.128 4.470 0.018 0.000 0.280 35 S C -0.045 174.592 174.600 0.062 0.000 1.174 35 S CA -0.279 57.994 58.200 0.121 0.000 0.823 35 S CB 1.818 65.201 63.200 0.305 0.000 1.162 35 S HN -0.074 nan 8.310 nan 0.000 0.487 36 S N 0.156 115.885 115.700 0.049 0.000 2.900 36 S HA 0.385 4.866 4.470 0.018 0.000 0.253 36 S C -0.615 174.067 174.600 0.136 0.000 1.029 36 S CA -0.466 57.771 58.200 0.061 0.000 1.096 36 S CB -0.407 62.797 63.200 0.007 0.000 1.067 36 S HN 0.675 nan 8.310 nan 0.000 0.610 37 N N 1.278 120.098 118.700 0.199 0.000 2.399 37 N HA 0.469 5.220 4.740 0.018 0.000 0.295 37 N C -1.300 174.427 175.510 0.362 0.000 1.048 37 N CA -0.436 52.783 53.050 0.281 0.000 0.886 37 N CB 1.090 39.777 38.487 0.334 0.000 1.185 37 N HN 0.285 nan 8.380 nan 0.000 0.487 38 F N 2.131 122.175 119.950 0.156 0.000 2.411 38 F HA 0.678 5.216 4.527 0.018 0.000 0.355 38 F C -0.303 175.526 175.800 0.049 0.000 1.117 38 F CA -0.578 57.471 58.000 0.081 0.000 1.139 38 F CB 0.409 39.460 39.000 0.085 0.000 1.120 38 F HN 0.466 nan 8.300 nan 0.000 0.493 39 A N 5.433 128.066 122.820 -0.313 0.000 2.539 39 A HA 0.768 5.099 4.320 0.018 0.000 0.296 39 A C -1.520 175.759 177.584 -0.509 0.000 1.073 39 A CA -0.494 51.225 52.037 -0.530 0.000 0.700 39 A CB 1.781 20.319 19.000 -0.770 0.000 1.296 39 A HN 1.075 nan 8.150 nan 0.000 0.405 40 V N -0.938 118.712 119.914 -0.439 0.000 2.888 40 V HA 0.900 5.031 4.120 0.018 0.000 0.309 40 V C 0.306 176.387 176.094 -0.023 0.000 1.114 40 V CA -0.214 61.974 62.300 -0.188 0.000 0.940 40 V CB 1.204 32.861 31.823 -0.276 0.000 1.021 40 V HN 1.855 nan 8.190 nan 0.000 0.426 41 G N 1.757 110.641 108.800 0.140 0.000 2.353 41 G HA2 0.531 4.502 3.960 0.018 0.000 0.239 41 G HA3 0.531 4.502 3.960 0.018 0.000 0.239 41 G C 0.515 175.473 174.900 0.097 0.000 1.295 41 G CA 0.145 45.309 45.100 0.105 0.000 0.884 41 G HN 2.035 nan 8.290 nan 0.000 0.537 42 A N 1.178 124.007 122.820 0.015 0.000 2.605 42 A HA 0.784 5.115 4.320 0.018 0.000 0.292 42 A C 0.546 177.976 177.584 -0.256 0.000 1.055 42 A CA 0.669 52.723 52.037 0.029 0.000 0.969 42 A CB 0.065 19.072 19.000 0.012 0.000 1.236 42 A HN 2.037 nan 8.150 nan 0.000 0.534 43 A N 0.520 122.948 122.820 -0.653 0.000 2.594 43 A HA 0.704 5.034 4.320 0.018 0.000 0.296 43 A C -3.263 173.725 177.584 -0.993 0.000 1.056 43 A CA -1.183 50.309 52.037 -0.909 0.000 0.693 43 A CB 0.711 19.496 19.000 -0.358 0.000 1.278 43 A HN 0.058 nan 8.150 nan 0.000 0.408 44 P HA 0.084 nan 4.420 nan 0.000 0.264 44 P C -0.842 176.361 177.300 -0.163 0.000 1.173 44 P CA 0.805 63.696 63.100 -0.350 0.000 0.761 44 P CB 0.233 31.858 31.700 -0.124 0.000 0.794 45 H N 2.830 121.784 119.070 -0.193 0.000 3.038 45 H HA 0.219 4.786 4.556 0.018 0.000 0.362 45 H C -2.166 173.064 175.328 -0.163 0.000 1.167 45 H CA -1.629 54.300 56.048 -0.197 0.000 1.197 45 H CB 2.033 31.640 29.762 -0.258 0.000 1.840 45 H HN 0.053 nan 8.280 nan 0.000 0.540 46 P HA -0.092 nan 4.420 nan 0.000 0.217 46 P C 0.953 178.370 177.300 0.195 0.000 1.148 46 P CA 1.472 64.463 63.100 -0.180 0.000 0.834 46 P CB -0.019 31.422 31.700 -0.431 0.000 0.783 47 F N -2.117 117.962 119.950 0.215 0.000 2.765 47 F HA 0.167 4.704 4.527 0.017 0.000 0.302 47 F C 0.844 176.470 175.800 -0.290 0.000 1.111 47 F CA -0.606 57.373 58.000 -0.035 0.000 1.359 47 F CB 0.185 39.163 39.000 -0.036 0.000 1.097 47 F HN -0.213 nan 8.300 nan 0.000 0.577 48 L N 0.632 121.826 121.223 -0.050 0.000 2.282 48 L HA 0.277 4.627 4.340 0.018 0.000 0.288 48 L C 0.821 177.682 176.870 -0.016 0.000 1.033 48 L CA -0.672 54.038 54.840 -0.218 0.000 0.807 48 L CB 0.983 42.870 42.059 -0.287 0.000 1.209 48 L HN 0.054 nan 8.230 nan 0.000 0.423 49 H N 3.079 122.109 119.070 -0.067 0.000 2.544 49 H HA 0.145 4.712 4.556 0.018 0.000 0.269 49 H C 0.242 175.544 175.328 -0.043 0.000 0.970 49 H CA 0.306 56.328 56.048 -0.043 0.000 1.219 49 H CB 0.283 30.008 29.762 -0.061 0.000 1.421 49 H HN 0.555 nan 8.280 nan 0.000 0.555 50 R N -1.146 119.393 120.500 0.065 0.000 2.728 50 R HA 0.391 4.741 4.340 0.018 0.000 0.274 50 R C -1.765 174.555 176.300 0.034 0.000 1.030 50 R CA -0.990 55.087 56.100 -0.038 0.000 0.876 50 R CB 1.702 31.961 30.300 -0.069 0.000 1.259 50 R HN 0.026 nan 8.270 nan 0.000 0.468 51 Y N -2.454 117.828 120.300 -0.031 0.000 2.713 51 Y HA 0.476 5.037 4.550 0.018 0.000 0.335 51 Y C -1.713 174.221 175.900 0.057 0.000 1.222 51 Y CA -1.662 56.426 58.100 -0.020 0.000 1.061 51 Y CB 0.464 38.890 38.460 -0.057 0.000 1.314 51 Y HN 0.587 nan 8.280 nan 0.000 0.453 52 Y N 2.896 123.283 120.300 0.145 0.000 2.496 52 Y HA 0.317 4.878 4.550 0.018 0.000 0.334 52 Y C -0.459 175.492 175.900 0.085 0.000 1.080 52 Y CA -0.580 57.545 58.100 0.043 0.000 1.355 52 Y CB 0.737 39.191 38.460 -0.010 0.000 1.193 52 Y HN 0.673 nan 8.280 nan 0.000 0.523 53 Q N 7.303 127.058 119.800 -0.075 0.000 2.506 53 Q HA 0.270 4.621 4.340 0.018 0.000 0.242 53 Q C 0.953 176.680 176.000 -0.454 0.000 1.060 53 Q CA -0.434 55.239 55.803 -0.217 0.000 0.826 53 Q CB 0.957 29.621 28.738 -0.123 0.000 1.169 53 Q HN 0.802 nan 8.270 nan 0.000 0.521 54 R N 0.814 120.822 120.500 -0.821 0.000 2.105 54 R HA -0.202 4.148 4.340 0.018 0.000 0.239 54 R C 1.517 177.525 176.300 -0.487 0.000 1.135 54 R CA 1.510 57.030 56.100 -0.966 0.000 0.967 54 R CB 0.118 29.544 30.300 -1.457 0.000 0.861 54 R HN 0.584 nan 8.270 nan 0.000 0.442 55 Q N 0.231 119.842 119.800 -0.315 0.000 2.364 55 Q HA -0.080 4.271 4.340 0.018 0.000 0.209 55 Q C 1.487 177.442 176.000 -0.075 0.000 0.977 55 Q CA 0.804 56.524 55.803 -0.139 0.000 0.885 55 Q CB 0.128 28.808 28.738 -0.097 0.000 0.941 55 Q HN 0.420 nan 8.270 nan 0.000 0.464 56 L N -0.435 120.735 121.223 -0.089 0.000 2.640 56 L HA 0.168 4.519 4.340 0.018 0.000 0.230 56 L C 0.664 177.539 176.870 0.007 0.000 1.123 56 L CA -0.229 54.590 54.840 -0.034 0.000 0.900 56 L CB 0.614 42.649 42.059 -0.040 0.000 1.146 56 L HN -0.116 nan 8.230 nan 0.000 0.484 57 S N -0.411 115.303 115.700 0.022 0.000 2.438 57 S HA 0.179 4.660 4.470 0.018 0.000 0.316 57 S C 1.214 175.889 174.600 0.124 0.000 1.084 57 S CA -0.484 57.776 58.200 0.100 0.000 1.107 57 S CB 1.279 64.589 63.200 0.184 0.000 0.981 57 S HN 0.312 nan 8.310 nan 0.000 0.466 58 S N 2.985 118.743 115.700 0.097 0.000 2.481 58 S HA -0.081 4.399 4.470 0.018 0.000 0.231 58 S C 1.369 176.028 174.600 0.098 0.000 0.996 58 S CA 1.083 59.334 58.200 0.086 0.000 0.942 58 S CB -0.665 62.570 63.200 0.058 0.000 0.768 58 S HN 0.848 nan 8.310 nan 0.000 0.520 59 T N -2.396 112.233 114.554 0.126 0.000 3.069 59 T HA 0.231 4.592 4.350 0.018 0.000 0.252 59 T C 0.186 174.979 174.700 0.155 0.000 1.053 59 T CA -0.630 61.539 62.100 0.115 0.000 0.964 59 T CB -0.670 68.259 68.868 0.102 0.000 1.005 59 T HN 0.415 nan 8.240 nan 0.000 0.532 60 Y N 3.291 123.642 120.300 0.084 0.000 2.526 60 Y HA 0.399 4.960 4.550 0.018 0.000 0.330 60 Y C 0.074 176.015 175.900 0.069 0.000 1.156 60 Y CA -1.143 57.016 58.100 0.099 0.000 1.419 60 Y CB 0.370 38.870 38.460 0.067 0.000 1.250 60 Y HN 0.049 nan 8.280 nan 0.000 0.540 61 R N 4.894 125.005 120.500 -0.648 0.000 2.439 61 R HA 0.175 4.526 4.340 0.018 0.000 0.310 61 R C -1.462 174.346 176.300 -0.820 0.000 0.955 61 R CA -0.985 54.760 56.100 -0.593 0.000 0.853 61 R CB 1.110 31.278 30.300 -0.220 0.000 1.171 61 R HN 0.636 nan 8.270 nan 0.000 0.449 62 D N 3.821 123.794 120.400 -0.710 0.000 2.316 62 D HA 0.081 4.732 4.640 0.018 0.000 0.245 62 D C 0.650 176.883 176.300 -0.111 0.000 1.171 62 D CA -0.184 53.619 54.000 -0.328 0.000 0.856 62 D CB 1.169 41.911 40.800 -0.097 0.000 1.090 62 D HN 0.489 nan 8.370 nan 0.000 0.476 63 L N 3.568 124.775 121.223 -0.027 0.000 2.599 63 L HA 0.153 4.503 4.340 0.018 0.000 0.230 63 L C 0.961 177.847 176.870 0.027 0.000 1.141 63 L CA -0.052 54.792 54.840 0.006 0.000 0.877 63 L CB -0.186 41.893 42.059 0.034 0.000 1.009 63 L HN 0.446 nan 8.230 nan 0.000 0.447 64 R N 0.663 121.188 120.500 0.042 0.000 3.333 64 R HA -0.205 4.145 4.340 0.018 0.000 0.256 64 R C -0.065 176.264 176.300 0.049 0.000 1.010 64 R CA 0.623 56.751 56.100 0.047 0.000 0.680 64 R CB -1.688 28.630 30.300 0.030 0.000 1.102 64 R HN 0.268 nan 8.270 nan 0.000 0.440 65 K N -0.091 120.348 120.400 0.065 0.000 2.550 65 K HA 0.430 4.761 4.320 0.018 0.000 0.252 65 K C -0.090 176.561 176.600 0.084 0.000 0.943 65 K CA -0.128 56.198 56.287 0.064 0.000 0.806 65 K CB 1.798 34.333 32.500 0.058 0.000 1.289 65 K HN 0.168 nan 8.250 nan 0.000 0.435 66 G N 1.341 110.189 108.800 0.079 0.000 2.504 66 G HA2 0.555 4.526 3.960 0.018 0.000 0.288 66 G HA3 0.555 4.526 3.960 0.018 0.000 0.288 66 G C -1.225 173.741 174.900 0.111 0.000 1.182 66 G CA -0.485 44.675 45.100 0.100 0.000 0.894 66 G HN 0.416 nan 8.290 nan 0.000 0.521 67 V N 0.302 120.306 119.914 0.151 0.000 3.012 67 V HA 0.690 4.821 4.120 0.018 0.000 0.307 67 V C -2.059 174.112 176.094 0.127 0.000 1.166 67 V CA -0.967 61.413 62.300 0.134 0.000 0.974 67 V CB 1.994 33.915 31.823 0.164 0.000 1.040 67 V HN 0.857 nan 8.190 nan 0.000 0.428 68 Y N 5.120 125.325 120.300 -0.157 0.000 2.391 68 Y HA 0.817 5.377 4.550 0.017 0.000 0.341 68 Y C -1.276 174.292 175.900 -0.552 0.000 0.965 68 Y CA -0.785 57.130 58.100 -0.308 0.000 1.067 68 Y CB 2.187 40.533 38.460 -0.190 0.000 1.199 68 Y HN 0.471 nan 8.280 nan 0.000 0.450 69 V N 8.860 127.810 119.914 -1.605 0.000 2.482 69 V HA 0.491 4.622 4.120 0.018 0.000 0.295 69 V C -2.592 172.495 176.094 -1.678 0.000 1.026 69 V CA -1.515 59.799 62.300 -1.644 0.000 0.856 69 V CB 1.947 32.716 31.823 -1.757 0.000 1.001 69 V HN 0.696 nan 8.190 nan 0.000 0.424 70 P HA 0.595 nan 4.420 nan 0.000 0.299 70 P C -1.781 175.120 177.300 -0.665 0.000 1.323 70 P CA -0.567 62.064 63.100 -0.781 0.000 0.896 70 P CB 1.845 33.265 31.700 -0.467 0.000 1.081 71 Y N -0.813 119.391 120.300 -0.160 0.000 2.659 71 Y HA 0.294 4.854 4.550 0.017 0.000 0.333 71 Y C 2.282 178.178 175.900 -0.008 0.000 1.064 71 Y CA -0.396 57.677 58.100 -0.045 0.000 1.141 71 Y CB 0.478 38.963 38.460 0.041 0.000 1.316 71 Y HN 0.181 nan 8.280 nan 0.000 0.509 72 T N -0.280 114.388 114.554 0.191 0.000 2.737 72 T HA -0.197 4.164 4.350 0.018 0.000 0.269 72 T C 0.193 174.954 174.700 0.103 0.000 1.040 72 T CA 1.569 63.728 62.100 0.097 0.000 1.142 72 T CB -0.185 68.722 68.868 0.064 0.000 0.861 72 T HN 0.402 nan 8.240 nan 0.000 0.456 73 Q N -0.462 119.425 119.800 0.145 0.000 2.269 73 Q HA 0.495 4.846 4.340 0.018 0.000 0.263 73 Q C -0.500 175.615 176.000 0.192 0.000 0.983 73 Q CA -0.357 55.525 55.803 0.132 0.000 0.777 73 Q CB 2.193 30.986 28.738 0.093 0.000 1.273 73 Q HN 0.502 nan 8.270 nan 0.000 0.440 74 G N 2.539 111.463 108.800 0.207 0.000 2.587 74 G HA2 -0.049 3.922 3.960 0.018 0.000 0.686 74 G HA3 -0.049 3.922 3.960 0.018 0.000 0.686 74 G C -1.407 173.679 174.900 0.310 0.000 1.236 74 G CA -0.413 44.859 45.100 0.286 0.000 0.820 74 G HN 0.647 nan 8.290 nan 0.000 0.645 75 K N -0.781 119.763 120.400 0.241 0.000 2.685 75 K HA 0.739 5.070 4.320 0.018 0.000 0.290 75 K C -0.886 175.685 176.600 -0.048 0.000 1.018 75 K CA -0.980 55.286 56.287 -0.035 0.000 0.860 75 K CB 1.483 33.937 32.500 -0.077 0.000 1.498 75 K HN 1.811 nan 8.250 nan 0.000 0.390 76 W N 0.131 121.294 121.300 -0.230 0.000 3.066 76 W HA 0.544 5.215 4.660 0.018 0.000 0.330 76 W C -1.636 174.841 176.519 -0.071 0.000 1.253 76 W CA -0.616 56.614 57.345 -0.191 0.000 1.187 76 W CB 1.034 30.221 29.460 -0.456 0.000 1.434 76 W HN 0.639 nan 8.180 nan 0.000 0.572 77 E N 0.549 121.030 120.200 0.467 0.000 2.238 77 E HA 0.682 5.043 4.350 0.018 0.000 0.267 77 E C -0.244 176.637 176.600 0.468 0.000 0.887 77 E CA -0.677 55.971 56.400 0.413 0.000 0.769 77 E CB 2.789 32.646 29.700 0.262 0.000 1.187 77 E HN 0.688 nan 8.360 nan 0.000 0.416 78 G N 1.314 110.369 108.800 0.426 0.000 2.663 78 G HA2 0.416 4.387 3.960 0.018 0.000 0.299 78 G HA3 0.416 4.387 3.960 0.018 0.000 0.299 78 G C -1.369 173.655 174.900 0.206 0.000 1.372 78 G CA -0.649 44.614 45.100 0.271 0.000 0.781 78 G HN 0.391 nan 8.290 nan 0.000 0.491 79 E N -0.010 120.279 120.200 0.148 0.000 2.176 79 E HA 0.444 4.804 4.350 0.018 0.000 0.267 79 E C -0.514 176.182 176.600 0.161 0.000 0.893 79 E CA -0.491 55.993 56.400 0.140 0.000 0.761 79 E CB 2.540 32.308 29.700 0.113 0.000 1.133 79 E HN 0.254 nan 8.360 nan 0.000 0.409 80 L N 2.319 123.637 121.223 0.158 0.000 2.397 80 L HA 0.606 4.957 4.340 0.018 0.000 0.271 80 L C 0.718 177.689 176.870 0.168 0.000 1.148 80 L CA 0.089 55.025 54.840 0.159 0.000 0.825 80 L CB 0.846 42.984 42.059 0.131 0.000 1.117 80 L HN 0.712 nan 8.230 nan 0.000 0.456 81 G N 0.546 109.456 108.800 0.184 0.000 2.554 81 G HA2 0.575 4.546 3.960 0.018 0.000 0.306 81 G HA3 0.575 4.546 3.960 0.018 0.000 0.306 81 G C -1.271 173.723 174.900 0.155 0.000 1.320 81 G CA -0.002 45.191 45.100 0.155 0.000 0.800 81 G HN 0.592 nan 8.290 nan 0.000 0.481 82 T N -2.126 112.490 114.554 0.104 0.000 2.896 82 T HA 0.781 5.142 4.350 0.018 0.000 0.297 82 T C -1.581 173.227 174.700 0.180 0.000 1.108 82 T CA -0.577 61.605 62.100 0.136 0.000 1.004 82 T CB 2.965 71.877 68.868 0.073 0.000 1.159 82 T HN 0.717 nan 8.240 nan 0.000 0.499 83 D N -0.251 120.265 120.400 0.193 0.000 2.710 83 D HA 0.320 4.971 4.640 0.018 0.000 0.276 83 D C -1.019 175.377 176.300 0.160 0.000 1.267 83 D CA -0.613 53.511 54.000 0.207 0.000 0.772 83 D CB 1.722 42.711 40.800 0.314 0.000 1.299 83 D HN 0.701 nan 8.370 nan 0.000 0.421 84 L N 0.897 122.201 121.223 0.135 0.000 2.371 84 L HA 0.548 4.899 4.340 0.018 0.000 0.272 84 L C -0.114 176.828 176.870 0.121 0.000 1.124 84 L CA -0.600 54.303 54.840 0.104 0.000 0.816 84 L CB 1.155 43.259 42.059 0.076 0.000 1.129 84 L HN 0.089 nan 8.230 nan 0.000 0.448 85 V N 1.811 121.803 119.914 0.131 0.000 2.789 85 V HA 0.558 4.689 4.120 0.018 0.000 0.311 85 V C -0.335 175.825 176.094 0.111 0.000 1.073 85 V CA -0.440 61.950 62.300 0.150 0.000 0.921 85 V CB 2.165 34.150 31.823 0.269 0.000 1.009 85 V HN 0.855 nan 8.190 nan 0.000 0.426 86 S N 3.369 119.108 115.700 0.066 0.000 2.627 86 S HA 0.759 5.240 4.470 0.018 0.000 0.283 86 S C -0.912 173.692 174.600 0.007 0.000 1.127 86 S CA -0.586 57.636 58.200 0.038 0.000 0.863 86 S CB 2.020 65.228 63.200 0.015 0.000 1.121 86 S HN 0.561 nan 8.310 nan 0.000 0.479 87 I N 2.458 123.026 120.570 -0.002 0.000 2.466 87 I HA 0.275 4.456 4.170 0.018 0.000 0.279 87 I C -2.100 173.984 176.117 -0.055 0.000 1.033 87 I CA -2.145 59.141 61.300 -0.023 0.000 1.123 87 I CB 1.952 39.950 38.000 -0.004 0.000 1.237 87 I HN 0.382 nan 8.210 nan 0.000 0.460 88 P HA -0.198 nan 4.420 nan 0.000 0.217 88 P C 0.485 177.531 177.300 -0.422 0.000 1.158 88 P CA 1.619 64.543 63.100 -0.293 0.000 0.887 88 P CB 0.056 31.529 31.700 -0.378 0.000 0.792 89 H N -1.179 117.907 119.070 0.026 0.000 2.499 89 H HA 0.543 5.110 4.556 0.018 0.000 0.262 89 H C 0.924 176.270 175.328 0.031 0.000 1.363 89 H CA 0.034 56.098 56.048 0.027 0.000 1.072 89 H CB -0.180 29.598 29.762 0.027 0.000 1.602 89 H HN 0.120 nan 8.280 nan 0.000 0.526 90 G N 0.856 109.695 108.800 0.065 0.000 3.021 90 G HA2 0.326 4.297 3.960 0.018 0.000 0.290 90 G HA3 0.326 4.297 3.960 0.018 0.000 0.290 90 G C -2.721 172.209 174.900 0.049 0.000 1.291 90 G CA -1.312 43.829 45.100 0.068 0.000 0.834 90 G HN -0.055 nan 8.290 nan 0.000 0.564 91 P HA 0.084 nan 4.420 nan 0.000 0.269 91 P C -0.716 176.593 177.300 0.014 0.000 1.215 91 P CA -0.329 62.791 63.100 0.033 0.000 0.780 91 P CB 0.782 32.498 31.700 0.027 0.000 0.898 92 N N 1.712 120.418 118.700 0.010 0.000 2.895 92 N HA 0.197 4.948 4.740 0.018 0.000 0.277 92 N C -0.484 175.021 175.510 -0.009 0.000 1.185 92 N CA -0.071 52.979 53.050 -0.000 0.000 1.106 92 N CB -0.906 37.583 38.487 0.004 0.000 1.422 92 N HN 0.218 nan 8.380 nan 0.000 0.521 93 V N -0.966 118.940 119.914 -0.015 0.000 3.182 93 V HA 0.722 4.853 4.120 0.018 0.000 0.308 93 V C -0.194 175.887 176.094 -0.022 0.000 1.240 93 V CA -0.790 61.492 62.300 -0.030 0.000 1.063 93 V CB 1.912 33.701 31.823 -0.057 0.000 1.076 93 V HN 0.139 nan 8.190 nan 0.000 0.446 94 T N 1.557 116.091 114.554 -0.033 0.000 2.928 94 T HA 0.704 5.065 4.350 0.018 0.000 0.296 94 T C -0.714 173.961 174.700 -0.042 0.000 1.000 94 T CA -0.251 61.840 62.100 -0.015 0.000 0.989 94 T CB 1.363 70.228 68.868 -0.005 0.000 1.005 94 T HN 1.609 nan 8.240 nan 0.000 0.442 95 V N 1.713 121.605 119.914 -0.036 0.000 2.769 95 V HA 0.756 4.887 4.120 0.018 0.000 0.312 95 V C -0.309 175.769 176.094 -0.027 0.000 1.061 95 V CA -1.421 60.824 62.300 -0.092 0.000 0.931 95 V CB 1.887 33.560 31.823 -0.251 0.000 1.010 95 V HN 0.840 nan 8.190 nan 0.000 0.433 96 R N 2.767 123.246 120.500 -0.035 0.000 2.202 96 R HA 0.789 5.140 4.340 0.018 0.000 0.334 96 R C -0.267 176.044 176.300 0.018 0.000 1.036 96 R CA 0.326 56.438 56.100 0.019 0.000 0.878 96 R CB 0.893 31.200 30.300 0.012 0.000 1.067 96 R HN 1.230 nan 8.270 nan 0.000 0.457 97 A N 4.039 126.922 122.820 0.106 0.000 2.430 97 A HA 0.446 4.777 4.320 0.018 0.000 0.300 97 A C -1.034 176.688 177.584 0.230 0.000 1.124 97 A CA -1.076 51.053 52.037 0.153 0.000 0.766 97 A CB 1.306 20.465 19.000 0.265 0.000 1.328 97 A HN 0.776 nan 8.150 nan 0.000 0.424 98 N N 0.366 119.204 118.700 0.231 0.000 2.513 98 N HA 0.403 5.153 4.740 0.018 0.000 0.268 98 N C -0.926 174.767 175.510 0.304 0.000 1.180 98 N CA 0.607 53.792 53.050 0.224 0.000 0.948 98 N CB 0.664 39.264 38.487 0.188 0.000 1.083 98 N HN 0.511 nan 8.380 nan 0.000 0.455 99 I N 0.872 121.562 120.570 0.200 0.000 2.534 99 I HA 0.321 4.502 4.170 0.018 0.000 0.288 99 I C -0.374 175.772 176.117 0.049 0.000 1.077 99 I CA -0.994 60.331 61.300 0.043 0.000 1.051 99 I CB 1.966 39.940 38.000 -0.044 0.000 1.234 99 I HN 0.364 nan 8.210 nan 0.000 0.425 100 A N 4.905 127.695 122.820 -0.051 0.000 2.260 100 A HA 0.778 5.108 4.320 0.018 0.000 0.308 100 A C 0.169 177.677 177.584 -0.127 0.000 1.254 100 A CA -0.444 51.587 52.037 -0.010 0.000 0.874 100 A CB 0.670 19.702 19.000 0.054 0.000 1.153 100 A HN 0.803 nan 8.150 nan 0.000 0.527 101 A N 4.042 126.872 122.820 0.018 0.000 2.415 101 A HA 0.531 4.862 4.320 0.018 0.000 0.309 101 A C 0.106 177.664 177.584 -0.042 0.000 1.356 101 A CA -0.341 51.716 52.037 0.032 0.000 0.998 101 A CB -0.526 18.521 19.000 0.077 0.000 1.145 101 A HN 0.770 nan 8.150 nan 0.000 0.545 102 I N 3.389 123.871 120.570 -0.147 0.000 2.581 102 I HA 0.022 4.203 4.170 0.018 0.000 0.285 102 I C 1.575 177.701 176.117 0.014 0.000 1.129 102 I CA 0.467 61.695 61.300 -0.121 0.000 1.397 102 I CB 0.842 38.700 38.000 -0.236 0.000 1.399 102 I HN 0.831 nan 8.210 nan 0.000 0.537 103 T N 1.190 115.784 114.554 0.067 0.000 2.990 103 T HA 0.259 4.620 4.350 0.018 0.000 0.249 103 T C 0.537 175.290 174.700 0.089 0.000 1.039 103 T CA -0.081 62.048 62.100 0.049 0.000 1.036 103 T CB 0.488 69.381 68.868 0.041 0.000 0.994 103 T HN 0.426 nan 8.240 nan 0.000 0.489 104 E N 1.458 121.748 120.200 0.149 0.000 2.356 104 E HA 0.637 4.998 4.350 0.018 0.000 0.275 104 E C -1.178 175.561 176.600 0.231 0.000 0.904 104 E CA -0.500 56.001 56.400 0.168 0.000 0.757 104 E CB 2.413 32.194 29.700 0.136 0.000 1.232 104 E HN 0.439 nan 8.360 nan 0.000 0.442 105 S N 0.586 116.431 115.700 0.241 0.000 2.588 105 S HA 0.663 5.144 4.470 0.018 0.000 0.269 105 S C -1.590 173.153 174.600 0.238 0.000 1.157 105 S CA -0.960 57.390 58.200 0.249 0.000 0.824 105 S CB 2.479 65.815 63.200 0.227 0.000 1.126 105 S HN 0.355 nan 8.310 nan 0.000 0.464 106 D N 0.054 120.591 120.400 0.229 0.000 2.890 106 D HA 0.426 5.077 4.640 0.018 0.000 0.233 106 D C -0.917 175.518 176.300 0.225 0.000 1.306 106 D CA -0.409 53.714 54.000 0.204 0.000 0.929 106 D CB 1.004 41.899 40.800 0.158 0.000 1.512 106 D HN 0.749 nan 8.370 nan 0.000 0.568 107 K N 1.946 122.478 120.400 0.220 0.000 3.088 107 K HA -0.258 4.073 4.320 0.018 0.000 0.273 107 K C 0.095 176.834 176.600 0.233 0.000 1.111 107 K CA 0.737 57.150 56.287 0.209 0.000 0.803 107 K CB -1.284 31.316 32.500 0.167 0.000 1.226 107 K HN 0.433 nan 8.250 nan 0.000 0.485 108 F N 0.099 120.078 119.950 0.048 0.000 2.387 108 F HA 0.288 4.825 4.527 0.017 0.000 0.278 108 F C 0.671 176.406 175.800 -0.108 0.000 1.010 108 F CA -0.024 57.939 58.000 -0.062 0.000 1.236 108 F CB 0.298 39.187 39.000 -0.185 0.000 1.137 108 F HN -0.064 nan 8.300 nan 0.000 0.604 109 F N 1.957 121.844 119.950 -0.105 0.000 2.459 109 F HA 0.272 4.810 4.527 0.018 0.000 0.346 109 F C 0.011 175.674 175.800 -0.228 0.000 1.128 109 F CA -0.091 57.630 58.000 -0.466 0.000 1.268 109 F CB 0.338 39.060 39.000 -0.463 0.000 1.161 109 F HN -0.251 nan 8.300 nan 0.000 0.583 110 I N 2.572 122.894 120.570 -0.413 0.000 2.389 110 I HA 0.135 4.316 4.170 0.018 0.000 0.288 110 I C -0.083 175.643 176.117 -0.651 0.000 0.999 110 I CA -0.620 60.441 61.300 -0.400 0.000 1.129 110 I CB 1.377 39.176 38.000 -0.335 0.000 1.288 110 I HN 0.597 nan 8.210 nan 0.000 0.444 111 N N 4.659 122.670 118.700 -1.149 0.000 2.359 111 N HA 0.016 4.767 4.740 0.018 0.000 0.261 111 N C 1.169 176.324 175.510 -0.592 0.000 1.267 111 N CA 1.155 53.473 53.050 -1.220 0.000 0.864 111 N CB 0.450 38.003 38.487 -1.556 0.000 1.063 111 N HN 0.994 nan 8.380 nan 0.000 0.474 112 G N 1.594 110.126 108.800 -0.447 0.000 2.179 112 G HA2 -0.359 3.612 3.960 0.018 0.000 0.260 112 G HA3 -0.359 3.612 3.960 0.018 0.000 0.260 112 G C 0.913 175.661 174.900 -0.254 0.000 0.977 112 G CA 0.669 45.601 45.100 -0.281 0.000 0.641 112 G HN 0.785 nan 8.290 nan 0.000 0.533 113 S N 0.019 115.494 115.700 -0.375 0.000 2.453 113 S HA 0.017 4.498 4.470 0.018 0.000 0.231 113 S C 1.361 175.803 174.600 -0.263 0.000 1.005 113 S CA 1.342 59.363 58.200 -0.297 0.000 0.949 113 S CB -0.198 62.633 63.200 -0.614 0.000 0.774 113 S HN 1.626 nan 8.310 nan 0.000 0.510 114 N N 0.537 118.989 118.700 -0.412 0.000 2.850 114 N HA -0.120 4.630 4.740 0.018 0.000 0.249 114 N C -0.445 174.719 175.510 -0.577 0.000 1.060 114 N CA 1.422 54.225 53.050 -0.412 0.000 0.825 114 N CB -1.847 36.502 38.487 -0.230 0.000 1.132 114 N HN 0.892 nan 8.380 nan 0.000 0.564 115 W N -0.686 120.289 121.300 -0.542 0.000 2.689 115 W HA 0.693 5.363 4.660 0.017 0.000 0.340 115 W C 0.037 176.425 176.519 -0.218 0.000 1.060 115 W CA -0.673 56.403 57.345 -0.449 0.000 1.218 115 W CB 0.655 29.908 29.460 -0.345 0.000 1.410 115 W HN -0.052 nan 8.180 nan 0.000 0.528 116 E N 1.580 121.904 120.200 0.208 0.000 2.601 116 E HA 0.339 4.700 4.350 0.018 0.000 0.219 116 E C 0.579 177.401 176.600 0.369 0.000 0.964 116 E CA 0.016 56.488 56.400 0.119 0.000 1.050 116 E CB 1.474 31.154 29.700 -0.033 0.000 1.068 116 E HN 0.633 nan 8.360 nan 0.000 0.496 117 G N 0.185 109.267 108.800 0.471 0.000 2.645 117 G HA2 0.642 4.613 3.960 0.018 0.000 0.292 117 G HA3 0.642 4.613 3.960 0.018 0.000 0.292 117 G C -1.759 173.264 174.900 0.206 0.000 1.415 117 G CA -0.702 44.583 45.100 0.309 0.000 0.785 117 G HN 0.069 nan 8.290 nan 0.000 0.483 118 I N -0.353 120.296 120.570 0.132 0.000 2.619 118 I HA 0.651 4.832 4.170 0.018 0.000 0.292 118 I C -1.656 174.582 176.117 0.201 0.000 1.100 118 I CA -1.220 60.121 61.300 0.067 0.000 1.043 118 I CB 2.134 40.239 38.000 0.175 0.000 1.239 118 I HN 0.466 nan 8.210 nan 0.000 0.420 119 L N 8.019 129.297 121.223 0.092 0.000 2.313 119 L HA 0.634 4.985 4.340 0.018 0.000 0.273 119 L C 0.029 176.910 176.870 0.017 0.000 1.028 119 L CA -0.062 54.814 54.840 0.060 0.000 0.871 119 L CB 0.826 42.761 42.059 -0.207 0.000 1.242 119 L HN 0.641 nan 8.230 nan 0.000 0.434 120 G N 4.932 113.809 108.800 0.129 0.000 2.356 120 G HA2 0.346 4.317 3.960 0.018 0.000 0.273 120 G HA3 0.346 4.317 3.960 0.018 0.000 0.273 120 G C 0.463 175.388 174.900 0.042 0.000 1.213 120 G CA -0.364 44.800 45.100 0.107 0.000 0.955 120 G HN 0.746 nan 8.290 nan 0.000 0.454 121 L N 2.021 123.227 121.223 -0.027 0.000 2.607 121 L HA 0.255 4.606 4.340 0.018 0.000 0.228 121 L C 1.948 178.819 176.870 0.001 0.000 1.123 121 L CA -0.098 54.690 54.840 -0.086 0.000 0.890 121 L CB -0.068 41.770 42.059 -0.369 0.000 1.103 121 L HN 0.588 nan 8.230 nan 0.000 0.468 122 A N -0.763 122.038 122.820 -0.033 0.000 2.260 122 A HA 0.354 4.685 4.320 0.018 0.000 0.278 122 A C -0.576 176.792 177.584 -0.361 0.000 1.269 122 A CA -0.123 51.713 52.037 -0.335 0.000 0.824 122 A CB -0.015 18.853 19.000 -0.221 0.000 1.238 122 A HN 0.100 nan 8.150 nan 0.000 0.507 123 Y N -1.627 118.570 120.300 -0.172 0.000 2.298 123 Y HA 0.406 4.967 4.550 0.018 0.000 0.329 123 Y C 1.708 177.594 175.900 -0.023 0.000 1.293 123 Y CA 0.201 58.267 58.100 -0.058 0.000 1.388 123 Y CB 0.688 39.120 38.460 -0.048 0.000 1.309 123 Y HN 0.678 nan 8.280 nan 0.000 0.544 124 A N 0.813 123.753 122.820 0.200 0.000 1.948 124 A HA -0.306 4.025 4.320 0.018 0.000 0.220 124 A C 2.021 179.655 177.584 0.084 0.000 1.177 124 A CA 2.109 54.216 52.037 0.117 0.000 0.636 124 A CB -0.909 18.157 19.000 0.109 0.000 0.815 124 A HN 0.956 nan 8.150 nan 0.000 0.449 125 E N 0.550 120.813 120.200 0.103 0.000 2.147 125 E HA -0.215 4.146 4.350 0.018 0.000 0.199 125 E C 1.465 178.102 176.600 0.062 0.000 1.005 125 E CA 1.907 58.358 56.400 0.085 0.000 0.810 125 E CB -0.426 29.349 29.700 0.125 0.000 0.736 125 E HN 0.818 nan 8.360 nan 0.000 0.460 126 I N -2.468 118.104 120.570 0.004 0.000 3.914 126 I HA 0.472 4.653 4.170 0.018 0.000 0.333 126 I C 0.466 176.527 176.117 -0.094 0.000 1.449 126 I CA -0.523 60.717 61.300 -0.099 0.000 1.135 126 I CB 0.274 38.042 38.000 -0.387 0.000 1.073 126 I HN 0.035 nan 8.210 nan 0.000 0.401 127 A N 1.842 124.645 122.820 -0.029 0.000 2.351 127 A HA 0.640 4.971 4.320 0.018 0.000 0.257 127 A C 0.076 177.644 177.584 -0.027 0.000 1.087 127 A CA -0.375 51.656 52.037 -0.010 0.000 0.798 127 A CB 0.473 19.498 19.000 0.041 0.000 1.033 127 A HN 0.333 nan 8.150 nan 0.000 0.488 128 R N 1.381 121.854 120.500 -0.045 0.000 2.604 128 R HA 0.389 4.740 4.340 0.018 0.000 0.287 128 R C -2.261 174.040 176.300 0.003 0.000 0.970 128 R CA -2.358 53.707 56.100 -0.059 0.000 0.946 128 R CB 0.579 30.778 30.300 -0.169 0.000 1.127 128 R HN 0.401 nan 8.270 nan 0.000 0.473 129 P HA -0.094 nan 4.420 nan 0.000 0.219 129 P C -0.638 176.667 177.300 0.008 0.000 1.150 129 P CA 1.228 64.334 63.100 0.010 0.000 0.814 129 P CB 0.375 32.092 31.700 0.028 0.000 0.787 130 D N -3.890 116.520 120.400 0.017 0.000 2.779 130 D HA 0.068 4.719 4.640 0.018 0.000 0.331 130 D C -0.395 175.922 176.300 0.028 0.000 1.331 130 D CA -0.664 53.347 54.000 0.018 0.000 0.866 130 D CB -0.487 40.325 40.800 0.019 0.000 1.409 130 D HN -0.241 nan 8.370 nan 0.000 0.486 131 D N -0.766 119.651 120.400 0.029 0.000 2.392 131 D HA -0.106 4.545 4.640 0.018 0.000 0.228 131 D C 1.301 177.625 176.300 0.041 0.000 1.003 131 D CA 0.955 54.978 54.000 0.039 0.000 0.917 131 D CB -0.403 40.419 40.800 0.036 0.000 0.890 131 D HN 0.295 nan 8.370 nan 0.000 0.532 132 S N -0.609 115.113 115.700 0.037 0.000 2.461 132 S HA -0.039 4.442 4.470 0.018 0.000 0.228 132 S C 0.856 175.484 174.600 0.047 0.000 1.005 132 S CA -0.499 57.723 58.200 0.037 0.000 0.942 132 S CB -0.466 62.753 63.200 0.031 0.000 0.776 132 S HN 0.232 nan 8.310 nan 0.000 0.514 133 L N 3.339 124.596 121.223 0.057 0.000 2.334 133 L HA 0.373 4.723 4.340 0.018 0.000 0.286 133 L C 0.171 177.091 176.870 0.084 0.000 1.108 133 L CA -0.214 54.670 54.840 0.074 0.000 0.875 133 L CB 0.119 42.230 42.059 0.086 0.000 1.246 133 L HN 0.308 nan 8.230 nan 0.000 0.439 134 E N 6.507 126.753 120.200 0.076 0.000 2.493 134 E HA 0.069 4.430 4.350 0.018 0.000 0.255 134 E C -2.158 174.503 176.600 0.102 0.000 0.999 134 E CA -1.297 55.149 56.400 0.076 0.000 0.934 134 E CB 0.559 30.289 29.700 0.049 0.000 0.940 134 E HN 0.428 nan 8.360 nan 0.000 0.473 135 P HA -0.021 nan 4.420 nan 0.000 0.272 135 P C -0.064 177.324 177.300 0.145 0.000 1.240 135 P CA -0.245 62.947 63.100 0.153 0.000 0.791 135 P CB 0.382 32.163 31.700 0.136 0.000 0.978 136 F N 1.323 121.297 119.950 0.040 0.000 2.065 136 F HA -0.241 4.296 4.527 0.018 0.000 0.298 136 F C 2.006 177.778 175.800 -0.047 0.000 1.112 136 F CA 1.583 59.547 58.000 -0.061 0.000 1.212 136 F CB -0.707 38.142 39.000 -0.251 0.000 0.975 136 F HN 0.200 nan 8.300 nan 0.000 0.476 137 F N 1.302 121.239 119.950 -0.023 0.000 2.216 137 F HA -0.181 4.357 4.527 0.018 0.000 0.300 137 F C 1.990 177.711 175.800 -0.131 0.000 1.085 137 F CA 2.142 60.081 58.000 -0.101 0.000 1.326 137 F CB -0.664 38.344 39.000 0.013 0.000 1.027 137 F HN 0.034 nan 8.300 nan 0.000 0.497 138 D N -1.079 119.364 120.400 0.073 0.000 2.117 138 D HA -0.173 4.478 4.640 0.018 0.000 0.197 138 D C 2.383 178.610 176.300 -0.122 0.000 0.987 138 D CA 1.660 55.681 54.000 0.034 0.000 0.829 138 D CB -0.178 40.674 40.800 0.086 0.000 0.961 138 D HN 0.139 nan 8.370 nan 0.000 0.460 139 S N 0.190 115.761 115.700 -0.215 0.000 2.356 139 S HA -0.140 4.341 4.470 0.018 0.000 0.223 139 S C 1.794 176.162 174.600 -0.386 0.000 1.032 139 S CA 0.421 58.457 58.200 -0.273 0.000 1.005 139 S CB -0.326 62.688 63.200 -0.311 0.000 0.867 139 S HN 0.182 nan 8.310 nan 0.000 0.449 140 L N 2.007 122.851 121.223 -0.632 0.000 1.990 140 L HA -0.098 4.253 4.340 0.018 0.000 0.213 140 L C 2.210 178.817 176.870 -0.438 0.000 1.072 140 L CA 1.758 56.208 54.840 -0.649 0.000 0.755 140 L CB -0.782 40.719 42.059 -0.929 0.000 0.889 140 L HN 0.148 nan 8.230 nan 0.000 0.432 141 V N -0.538 119.129 119.914 -0.412 0.000 2.407 141 V HA -0.283 3.848 4.120 0.018 0.000 0.248 141 V C 2.567 178.585 176.094 -0.126 0.000 1.055 141 V CA 2.057 64.227 62.300 -0.216 0.000 1.049 141 V CB -0.669 31.100 31.823 -0.091 0.000 0.662 141 V HN 0.459 nan 8.190 nan 0.000 0.455 142 K N -0.422 119.902 120.400 -0.128 0.000 2.155 142 K HA -0.108 4.223 4.320 0.018 0.000 0.203 142 K C 2.071 178.605 176.600 -0.111 0.000 1.052 142 K CA 1.116 57.352 56.287 -0.086 0.000 0.948 142 K CB -0.075 32.384 32.500 -0.068 0.000 0.728 142 K HN 0.516 nan 8.250 nan 0.000 0.448 143 Q N -0.010 119.695 119.800 -0.159 0.000 2.392 143 Q HA 0.012 4.363 4.340 0.018 0.000 0.203 143 Q C 0.389 176.267 176.000 -0.202 0.000 0.917 143 Q CA 0.491 56.197 55.803 -0.162 0.000 0.939 143 Q CB 0.931 29.572 28.738 -0.161 0.000 1.063 143 Q HN 0.296 nan 8.270 nan 0.000 0.516 144 T N -4.465 109.957 114.554 -0.219 0.000 2.669 144 T HA 0.276 4.637 4.350 0.018 0.000 0.283 144 T C -0.102 174.468 174.700 -0.217 0.000 1.019 144 T CA -0.760 61.183 62.100 -0.261 0.000 1.039 144 T CB 0.866 69.621 68.868 -0.188 0.000 1.374 144 T HN 0.109 nan 8.240 nan 0.000 0.523 145 H N -1.076 117.964 119.070 -0.051 0.000 2.520 145 H HA 0.481 5.048 4.556 0.018 0.000 0.284 145 H C 0.121 175.434 175.328 -0.024 0.000 1.037 145 H CA -0.535 55.495 56.048 -0.031 0.000 1.168 145 H CB 0.444 30.196 29.762 -0.017 0.000 1.497 145 H HN 0.216 nan 8.280 nan 0.000 0.547 146 V N 3.313 123.252 119.914 0.041 0.000 2.599 146 V HA 0.001 4.132 4.120 0.018 0.000 0.300 146 V C -1.783 174.341 176.094 0.050 0.000 1.034 146 V CA -1.290 61.024 62.300 0.023 0.000 1.115 146 V CB 0.609 32.393 31.823 -0.064 0.000 0.934 146 V HN 0.188 nan 8.190 nan 0.000 0.485 147 P HA 0.046 nan 4.420 nan 0.000 0.269 147 P C -0.046 177.379 177.300 0.207 0.000 1.215 147 P CA -0.235 62.941 63.100 0.127 0.000 0.780 147 P CB 0.295 32.068 31.700 0.121 0.000 0.898 148 N N 2.959 121.793 118.700 0.222 0.000 3.103 148 N HA 0.164 4.915 4.740 0.018 0.000 0.305 148 N C -0.715 175.022 175.510 0.378 0.000 1.232 148 N CA 0.178 53.445 53.050 0.362 0.000 1.190 148 N CB -1.292 37.354 38.487 0.265 0.000 1.461 148 N HN 0.347 nan 8.380 nan 0.000 0.538 149 L N -1.095 120.407 121.223 0.466 0.000 2.866 149 L HA 0.651 5.002 4.340 0.018 0.000 0.262 149 L C -1.809 175.257 176.870 0.327 0.000 0.986 149 L CA -1.120 53.857 54.840 0.228 0.000 0.925 149 L CB 0.994 43.108 42.059 0.091 0.000 1.484 149 L HN 0.006 nan 8.230 nan 0.000 0.414 150 F N -0.079 119.868 119.950 -0.006 0.000 2.685 150 F HA 0.952 5.490 4.527 0.018 0.000 0.315 150 F C -0.934 174.866 175.800 0.001 0.000 1.126 150 F CA -0.228 57.779 58.000 0.010 0.000 0.950 150 F CB 1.531 40.465 39.000 -0.110 0.000 1.360 150 F HN 0.732 nan 8.300 nan 0.000 0.469 151 S N 1.126 116.951 115.700 0.208 0.000 2.546 151 S HA 0.861 5.342 4.470 0.018 0.000 0.274 151 S C -1.644 173.073 174.600 0.195 0.000 1.121 151 S CA -0.827 57.376 58.200 0.006 0.000 0.887 151 S CB 1.896 64.970 63.200 -0.210 0.000 1.094 151 S HN 0.869 nan 8.310 nan 0.000 0.474 152 L N 1.694 122.987 121.223 0.117 0.000 2.385 152 L HA 0.595 4.946 4.340 0.018 0.000 0.273 152 L C -0.554 176.436 176.870 0.201 0.000 0.990 152 L CA -0.417 54.528 54.840 0.175 0.000 0.821 152 L CB 2.166 44.320 42.059 0.157 0.000 1.279 152 L HN 0.790 nan 8.230 nan 0.000 0.412 153 Q N 4.563 124.483 119.800 0.199 0.000 2.363 153 Q HA 0.504 4.855 4.340 0.018 0.000 0.265 153 Q C -1.758 174.208 176.000 -0.056 0.000 1.032 153 Q CA -0.534 55.361 55.803 0.153 0.000 0.746 153 Q CB 1.453 30.272 28.738 0.135 0.000 1.237 153 Q HN 0.620 nan 8.270 nan 0.000 0.475 154 L N 3.396 124.514 121.223 -0.175 0.000 2.275 154 L HA 0.516 4.867 4.340 0.018 0.000 0.288 154 L C -0.685 176.025 176.870 -0.266 0.000 1.046 154 L CA -0.872 53.661 54.840 -0.511 0.000 0.805 154 L CB 1.386 42.982 42.059 -0.772 0.000 1.193 154 L HN 0.679 nan 8.230 nan 0.000 0.426 155 c N 2.969 121.481 118.600 -0.146 0.000 2.264 155 c HA 0.548 5.129 4.570 0.018 0.000 0.322 155 c C 0.987 175.133 174.090 0.095 0.000 1.210 155 c CA -0.965 55.364 56.329 0.001 0.000 1.539 155 c CB 0.254 42.765 42.510 0.002 0.000 2.167 155 c HN 0.923 nan 8.230 nan 0.000 0.463 156 G N 1.698 110.531 108.800 0.055 0.000 2.415 156 G HA2 0.474 4.445 3.960 0.018 0.000 0.269 156 G HA3 0.474 4.445 3.960 0.018 0.000 0.269 156 G C 0.753 175.588 174.900 -0.107 0.000 1.209 156 G CA 0.192 45.307 45.100 0.026 0.000 0.835 156 G HN 0.973 nan 8.290 nan 0.000 0.534 157 A N 0.908 123.578 122.820 -0.250 0.000 2.016 157 A HA 0.422 4.753 4.320 0.018 0.000 0.217 157 A C 2.127 179.363 177.584 -0.581 0.000 1.162 157 A CA 1.621 53.331 52.037 -0.544 0.000 0.662 157 A CB -0.439 17.979 19.000 -0.971 0.000 0.812 157 A HN 2.286 nan 8.150 nan 0.000 0.450 158 G N -2.345 106.262 108.800 -0.322 0.000 2.175 158 G HA2 -0.194 3.776 3.960 0.018 0.000 0.244 158 G HA3 -0.194 3.776 3.960 0.018 0.000 0.244 158 G C 0.105 175.094 174.900 0.149 0.000 0.982 158 G CA 0.390 45.457 45.100 -0.055 0.000 0.641 158 G HN 1.450 nan 8.290 nan 0.000 0.527 159 F N -1.563 118.438 119.950 0.084 0.000 2.686 159 F HA 0.814 5.352 4.527 0.018 0.000 0.311 159 F C -2.613 173.201 175.800 0.023 0.000 1.128 159 F CA -2.598 55.438 58.000 0.060 0.000 0.946 159 F CB 0.470 39.498 39.000 0.047 0.000 1.336 159 F HN -0.006 nan 8.300 nan 0.000 0.457 160 P HA 0.357 nan 4.420 nan 0.000 0.272 160 P C -1.206 176.197 177.300 0.171 0.000 1.223 160 P CA -0.085 63.079 63.100 0.106 0.000 0.784 160 P CB 1.545 33.282 31.700 0.061 0.000 0.923 161 L N 2.139 123.403 121.223 0.067 0.000 2.386 161 L HA 0.407 4.757 4.340 0.018 0.000 0.271 161 L C 1.097 177.995 176.870 0.046 0.000 0.993 161 L CA -0.855 54.032 54.840 0.078 0.000 0.819 161 L CB 1.807 43.873 42.059 0.013 0.000 1.294 161 L HN 0.480 nan 8.230 nan 0.000 0.414 162 N N 1.125 119.856 118.700 0.052 0.000 2.405 162 N HA 0.100 4.850 4.740 0.018 0.000 0.269 162 N C 0.431 175.954 175.510 0.021 0.000 1.249 162 N CA -0.736 52.331 53.050 0.028 0.000 0.974 162 N CB 1.141 39.644 38.487 0.027 0.000 1.204 162 N HN 0.593 nan 8.380 nan 0.000 0.565 163 Q N 0.503 120.310 119.800 0.012 0.000 2.045 163 Q HA -0.238 4.113 4.340 0.018 0.000 0.206 163 Q C 2.160 178.175 176.000 0.026 0.000 0.991 163 Q CA 3.061 58.872 55.803 0.014 0.000 0.851 163 Q CB -0.308 28.435 28.738 0.008 0.000 0.911 163 Q HN 0.815 nan 8.270 nan 0.000 0.418 164 S N -0.713 115.002 115.700 0.025 0.000 2.402 164 S HA -0.168 4.313 4.470 0.018 0.000 0.229 164 S C 1.675 176.295 174.600 0.034 0.000 1.021 164 S CA 1.244 59.461 58.200 0.028 0.000 0.974 164 S CB -0.336 62.877 63.200 0.021 0.000 0.800 164 S HN 0.481 nan 8.310 nan 0.000 0.484 165 E N 0.792 121.015 120.200 0.039 0.000 2.072 165 E HA -0.037 4.324 4.350 0.018 0.000 0.190 165 E C 2.105 178.729 176.600 0.039 0.000 0.982 165 E CA 1.222 57.652 56.400 0.050 0.000 0.803 165 E CB -0.254 29.491 29.700 0.075 0.000 0.755 165 E HN 0.445 nan 8.360 nan 0.000 0.453 166 V N 1.478 121.410 119.914 0.030 0.000 2.515 166 V HA -0.208 3.923 4.120 0.018 0.000 0.250 166 V C 2.229 178.346 176.094 0.039 0.000 1.058 166 V CA 1.230 63.541 62.300 0.018 0.000 1.064 166 V CB -0.397 31.434 31.823 0.013 0.000 0.675 166 V HN 0.256 nan 8.190 nan 0.000 0.461 167 L N 0.274 121.532 121.223 0.057 0.000 2.156 167 L HA -0.019 4.332 4.340 0.018 0.000 0.208 167 L C 2.298 179.201 176.870 0.055 0.000 1.095 167 L CA 1.420 56.307 54.840 0.078 0.000 0.770 167 L CB -0.499 41.603 42.059 0.073 0.000 0.914 167 L HN 0.359 nan 8.230 nan 0.000 0.439 168 A N -0.832 122.011 122.820 0.038 0.000 2.379 168 A HA 0.207 4.537 4.320 0.018 0.000 0.236 168 A C 0.847 178.443 177.584 0.019 0.000 1.272 168 A CA 0.181 52.235 52.037 0.028 0.000 0.886 168 A CB -0.221 18.795 19.000 0.027 0.000 0.962 168 A HN 0.388 nan 8.150 nan 0.000 0.504 169 S N -1.530 114.178 115.700 0.013 0.000 2.677 169 S HA 0.684 5.165 4.470 0.018 0.000 0.304 169 S C -0.559 174.031 174.600 -0.017 0.000 1.108 169 S CA -0.708 57.495 58.200 0.004 0.000 0.944 169 S CB 1.457 64.664 63.200 0.012 0.000 1.127 169 S HN 0.145 nan 8.310 nan 0.000 0.511 170 V N 1.666 121.569 119.914 -0.017 0.000 2.432 170 V HA 0.503 4.634 4.120 0.018 0.000 0.271 170 V C 1.367 177.456 176.094 -0.009 0.000 1.046 170 V CA 0.156 62.440 62.300 -0.026 0.000 0.945 170 V CB 0.721 32.529 31.823 -0.024 0.000 0.992 170 V HN 1.189 nan 8.190 nan 0.000 0.471 171 G N 2.657 111.455 108.800 -0.004 0.000 2.838 171 G HA2 0.547 4.518 3.960 0.018 0.000 0.210 171 G HA3 0.547 4.518 3.960 0.018 0.000 0.210 171 G C 0.561 175.535 174.900 0.124 0.000 1.153 171 G CA 0.638 45.803 45.100 0.109 0.000 0.778 171 G HN 1.277 nan 8.290 nan 0.000 0.539 172 G N -1.160 107.651 108.800 0.019 0.000 2.339 172 G HA2 0.380 4.351 3.960 0.018 0.000 0.275 172 G HA3 0.380 4.351 3.960 0.018 0.000 0.275 172 G C -1.319 173.572 174.900 -0.015 0.000 1.323 172 G CA -0.057 45.029 45.100 -0.023 0.000 0.927 172 G HN 0.645 nan 8.290 nan 0.000 0.486 173 S N -0.412 115.289 115.700 0.002 0.000 2.541 173 S HA 0.720 5.200 4.470 0.018 0.000 0.280 173 S C -0.526 174.124 174.600 0.084 0.000 1.112 173 S CA -0.432 57.793 58.200 0.041 0.000 0.925 173 S CB 1.736 64.969 63.200 0.056 0.000 1.067 173 S HN 0.922 nan 8.310 nan 0.000 0.479 174 M N 4.348 124.000 119.600 0.086 0.000 2.018 174 M HA 0.477 4.968 4.480 0.018 0.000 0.311 174 M C -1.806 174.585 176.300 0.152 0.000 0.928 174 M CA -0.675 54.692 55.300 0.113 0.000 0.911 174 M CB 0.239 32.859 32.600 0.034 0.000 1.447 174 M HN 0.439 nan 8.290 nan 0.000 0.407 175 I N 6.532 127.233 120.570 0.219 0.000 2.301 175 I HA 0.275 4.456 4.170 0.018 0.000 0.292 175 I C -0.082 176.189 176.117 0.257 0.000 1.046 175 I CA -0.360 61.071 61.300 0.219 0.000 1.282 175 I CB 0.340 38.491 38.000 0.252 0.000 1.409 175 I HN 0.724 nan 8.210 nan 0.000 0.484 176 I N 5.489 126.198 120.570 0.231 0.000 2.325 176 I HA 0.362 4.543 4.170 0.018 0.000 0.291 176 I C 1.201 177.477 176.117 0.265 0.000 1.019 176 I CA 0.026 61.505 61.300 0.299 0.000 1.302 176 I CB 1.050 39.190 38.000 0.233 0.000 1.401 176 I HN 0.866 nan 8.210 nan 0.000 0.485 177 G N 4.020 113.027 108.800 0.344 0.000 2.176 177 G HA2 -0.104 3.866 3.960 0.018 0.000 0.253 177 G HA3 -0.104 3.866 3.960 0.018 0.000 0.253 177 G C 0.228 175.243 174.900 0.191 0.000 0.979 177 G CA -0.172 45.078 45.100 0.250 0.000 0.641 177 G HN 1.156 nan 8.290 nan 0.000 0.530 178 G N -1.303 107.615 108.800 0.197 0.000 2.490 178 G HA2 0.635 4.606 3.960 0.018 0.000 0.308 178 G HA3 0.635 4.606 3.960 0.018 0.000 0.308 178 G C -1.558 173.457 174.900 0.191 0.000 1.286 178 G CA -0.385 44.813 45.100 0.163 0.000 0.825 178 G HN 0.763 nan 8.290 nan 0.000 0.479 179 I N 0.732 121.431 120.570 0.215 0.000 2.545 179 I HA 0.368 4.549 4.170 0.018 0.000 0.292 179 I C -1.396 174.933 176.117 0.354 0.000 1.040 179 I CA -0.677 60.829 61.300 0.343 0.000 1.068 179 I CB 2.450 40.661 38.000 0.351 0.000 1.251 179 I HN 0.369 nan 8.210 nan 0.000 0.424 180 D N 4.809 125.454 120.400 0.409 0.000 2.425 180 D HA 0.242 4.892 4.640 0.018 0.000 0.240 180 D C 0.653 177.112 176.300 0.265 0.000 1.080 180 D CA -0.319 53.812 54.000 0.219 0.000 0.836 180 D CB 0.994 41.851 40.800 0.095 0.000 1.125 180 D HN 0.627 nan 8.370 nan 0.000 0.525 181 H N 1.256 120.351 119.070 0.042 0.000 2.545 181 H HA -0.090 4.476 4.556 0.018 0.000 0.282 181 H C 1.916 177.029 175.328 -0.359 0.000 1.020 181 H CA 0.810 56.744 56.048 -0.190 0.000 1.243 181 H CB 0.601 30.257 29.762 -0.177 0.000 1.377 181 H HN 0.327 nan 8.280 nan 0.000 0.581 182 S N 0.607 116.252 115.700 -0.092 0.000 2.522 182 S HA -0.010 4.471 4.470 0.018 0.000 0.227 182 S C 1.761 176.257 174.600 -0.173 0.000 0.986 182 S CA 0.211 58.333 58.200 -0.131 0.000 0.929 182 S CB -0.242 62.911 63.200 -0.079 0.000 0.769 182 S HN 0.342 nan 8.310 nan 0.000 0.529 183 L N 0.288 121.364 121.223 -0.246 0.000 2.558 183 L HA 0.288 4.639 4.340 0.018 0.000 0.225 183 L C 0.541 177.291 176.870 -0.200 0.000 1.128 183 L CA -0.053 54.586 54.840 -0.334 0.000 0.868 183 L CB -0.422 41.194 42.059 -0.739 0.000 1.006 183 L HN 0.586 nan 8.230 nan 0.000 0.454 184 Y N -2.314 117.833 120.300 -0.255 0.000 2.655 184 Y HA 0.693 5.254 4.550 0.018 0.000 0.336 184 Y C -0.378 175.497 175.900 -0.041 0.000 1.154 184 Y CA -1.527 56.521 58.100 -0.088 0.000 1.055 184 Y CB 0.963 39.440 38.460 0.028 0.000 1.295 184 Y HN -0.115 nan 8.280 nan 0.000 0.465 185 T N -1.201 113.428 114.554 0.124 0.000 2.916 185 T HA 0.786 5.147 4.350 0.018 0.000 0.292 185 T C 0.322 175.114 174.700 0.154 0.000 1.064 185 T CA -0.310 61.798 62.100 0.013 0.000 1.011 185 T CB 1.092 69.969 68.868 0.016 0.000 1.152 185 T HN 2.326 nan 8.240 nan 0.000 0.510 186 G N 1.470 110.318 108.800 0.080 0.000 2.645 186 G HA2 0.074 4.045 3.960 0.018 0.000 0.239 186 G HA3 0.074 4.045 3.960 0.018 0.000 0.239 186 G C -0.019 174.992 174.900 0.184 0.000 1.331 186 G CA -0.100 45.073 45.100 0.122 0.000 0.890 186 G HN 2.087 nan 8.290 nan 0.000 0.572 187 S N -1.146 114.646 115.700 0.153 0.000 2.690 187 S HA 0.783 5.264 4.470 0.018 0.000 0.291 187 S C 0.049 174.636 174.600 -0.023 0.000 1.138 187 S CA -0.782 57.455 58.200 0.062 0.000 1.013 187 S CB 1.871 65.017 63.200 -0.088 0.000 1.053 187 S HN 0.967 nan 8.310 nan 0.000 0.539 188 L N 1.362 122.445 121.223 -0.234 0.000 2.292 188 L HA 0.443 4.794 4.340 0.018 0.000 0.284 188 L C -1.061 175.446 176.870 -0.606 0.000 1.065 188 L CA -0.442 54.129 54.840 -0.449 0.000 0.806 188 L CB 0.603 42.307 42.059 -0.591 0.000 1.175 188 L HN 0.726 nan 8.230 nan 0.000 0.431 189 W N 2.592 123.480 121.300 -0.686 0.000 2.632 189 W HA 0.462 5.133 4.660 0.018 0.000 0.328 189 W C -0.732 175.179 176.519 -1.013 0.000 1.044 189 W CA -0.205 56.596 57.345 -0.907 0.000 1.225 189 W CB 1.230 29.835 29.460 -1.424 0.000 1.396 189 W HN 0.205 nan 8.180 nan 0.000 0.499 190 Y N 1.467 121.572 120.300 -0.325 0.000 2.409 190 Y HA 0.555 5.116 4.550 0.018 0.000 0.339 190 Y C 0.533 176.614 175.900 0.302 0.000 1.033 190 Y CA -0.805 57.276 58.100 -0.033 0.000 1.094 190 Y CB 2.191 40.614 38.460 -0.060 0.000 1.210 190 Y HN 0.144 nan 8.280 nan 0.000 0.456 191 T N 4.301 119.192 114.554 0.561 0.000 2.863 191 T HA 0.517 4.878 4.350 0.018 0.000 0.285 191 T C -2.907 171.982 174.700 0.314 0.000 1.009 191 T CA -2.643 59.754 62.100 0.495 0.000 0.989 191 T CB 1.155 70.278 68.868 0.425 0.000 1.004 191 T HN 0.236 nan 8.240 nan 0.000 0.455 192 P HA 0.302 nan 4.420 nan 0.000 0.271 192 P C -0.549 176.862 177.300 0.186 0.000 1.216 192 P CA -0.222 62.985 63.100 0.179 0.000 0.776 192 P CB 0.294 32.079 31.700 0.142 0.000 0.881 193 I N 3.702 124.383 120.570 0.184 0.000 2.363 193 I HA 0.132 4.313 4.170 0.018 0.000 0.292 193 I C 2.008 178.229 176.117 0.173 0.000 1.075 193 I CA -0.044 61.390 61.300 0.224 0.000 1.333 193 I CB 0.468 38.629 38.000 0.268 0.000 1.415 193 I HN 0.445 nan 8.210 nan 0.000 0.502 194 R N 5.655 126.269 120.500 0.189 0.000 2.083 194 R HA -0.028 4.323 4.340 0.018 0.000 0.237 194 R C 0.816 177.183 176.300 0.112 0.000 1.137 194 R CA 1.452 57.643 56.100 0.151 0.000 0.951 194 R CB 0.285 30.695 30.300 0.182 0.000 0.851 194 R HN 0.560 nan 8.270 nan 0.000 0.434 195 R N 0.037 120.635 120.500 0.165 0.000 2.643 195 R HA 0.108 4.459 4.340 0.018 0.000 0.269 195 R C -1.588 174.798 176.300 0.143 0.000 1.037 195 R CA -0.457 55.684 56.100 0.068 0.000 0.894 195 R CB 1.745 32.000 30.300 -0.075 0.000 1.238 195 R HN 0.106 nan 8.270 nan 0.000 0.459 196 E N 4.339 124.463 120.200 -0.126 0.000 1.856 196 E HA 0.101 4.462 4.350 0.018 0.000 0.263 196 E C -0.049 176.488 176.600 -0.106 0.000 1.137 196 E CA -0.046 56.040 56.400 -0.524 0.000 1.007 196 E CB 0.295 29.313 29.700 -1.137 0.000 1.117 196 E HN 0.459 nan 8.360 nan 0.000 0.438 197 W N 1.814 123.080 121.300 -0.058 0.000 4.502 197 W HA 0.196 4.867 4.660 0.018 0.000 0.167 197 W C -0.399 176.098 176.519 -0.036 0.000 3.449 197 W CA -0.238 57.091 57.345 -0.026 0.000 1.214 197 W CB -0.442 28.992 29.460 -0.043 0.000 2.088 197 W HN 0.059 nan 8.180 nan 0.000 0.386 198 Y N 0.542 120.602 120.300 -0.401 0.000 2.344 198 Y HA 0.316 4.877 4.550 0.019 0.000 0.330 198 Y C -0.134 175.683 175.900 -0.138 0.000 1.330 198 Y CA -0.313 57.562 58.100 -0.376 0.000 1.479 198 Y CB 0.100 38.191 38.460 -0.614 0.000 1.428 198 Y HN -0.144 nan 8.280 nan 0.000 0.544 199 Y N 1.042 121.528 120.300 0.310 0.000 2.632 199 Y HA 0.111 4.672 4.550 0.018 0.000 0.336 199 Y C 0.338 176.398 175.900 0.267 0.000 1.237 199 Y CA -0.318 57.991 58.100 0.349 0.000 1.595 199 Y CB -0.206 38.483 38.460 0.382 0.000 1.508 199 Y HN 0.404 nan 8.280 nan 0.000 0.480 200 E N 2.809 123.222 120.200 0.355 0.000 2.313 200 E HA 0.459 4.820 4.350 0.018 0.000 0.276 200 E C -0.745 176.021 176.600 0.278 0.000 1.031 200 E CA -0.555 56.027 56.400 0.303 0.000 0.857 200 E CB 0.888 30.855 29.700 0.445 0.000 1.040 200 E HN 0.413 nan 8.360 nan 0.000 0.408 201 V N 1.557 121.599 119.914 0.214 0.000 3.164 201 V HA 0.644 4.775 4.120 0.018 0.000 0.313 201 V C -0.494 175.680 176.094 0.133 0.000 1.188 201 V CA -1.000 61.404 62.300 0.174 0.000 1.058 201 V CB 1.622 33.538 31.823 0.155 0.000 1.110 201 V HN 0.644 nan 8.190 nan 0.000 0.453 202 I N 1.510 122.136 120.570 0.094 0.000 2.410 202 I HA 0.479 4.660 4.170 0.018 0.000 0.286 202 I C -0.757 175.374 176.117 0.023 0.000 1.009 202 I CA -0.398 60.950 61.300 0.081 0.000 1.111 202 I CB 1.805 39.861 38.000 0.093 0.000 1.262 202 I HN 0.504 nan 8.210 nan 0.000 0.443 203 I N 6.756 127.347 120.570 0.036 0.000 2.342 203 I HA 0.106 4.286 4.170 0.018 0.000 0.291 203 I C 1.148 177.312 176.117 0.077 0.000 1.010 203 I CA -0.202 61.089 61.300 -0.015 0.000 1.308 203 I CB 1.587 39.565 38.000 -0.036 0.000 1.400 203 I HN 0.494 nan 8.210 nan 0.000 0.488 204 V N 2.994 122.921 119.914 0.022 0.000 3.661 204 V HA 0.406 4.536 4.120 0.018 0.000 0.271 204 V C 0.532 176.661 176.094 0.057 0.000 1.315 204 V CA 0.102 62.443 62.300 0.067 0.000 1.072 204 V CB -0.096 31.734 31.823 0.012 0.000 0.830 204 V HN 0.871 nan 8.190 nan 0.000 0.443 205 R N -0.438 120.021 120.500 -0.069 0.000 2.644 205 R HA 0.636 4.987 4.340 0.018 0.000 0.257 205 R C -2.518 173.589 176.300 -0.323 0.000 1.082 205 R CA -0.347 55.632 56.100 -0.201 0.000 0.927 205 R CB 2.519 32.492 30.300 -0.545 0.000 1.258 205 R HN 0.064 nan 8.270 nan 0.000 0.459 206 V N 2.755 122.421 119.914 -0.413 0.000 2.709 206 V HA 0.498 4.629 4.120 0.018 0.000 0.308 206 V C -0.738 175.268 176.094 -0.147 0.000 1.062 206 V CA -0.722 61.369 62.300 -0.348 0.000 0.901 206 V CB 2.043 33.491 31.823 -0.626 0.000 1.003 206 V HN 0.777 nan 8.190 nan 0.000 0.425 207 E N 4.033 124.200 120.200 -0.054 0.000 2.288 207 E HA 0.606 4.967 4.350 0.018 0.000 0.268 207 E C -1.511 175.087 176.600 -0.004 0.000 0.885 207 E CA -0.851 55.540 56.400 -0.014 0.000 0.767 207 E CB 2.643 32.370 29.700 0.045 0.000 1.220 207 E HN 0.367 nan 8.360 nan 0.000 0.427 208 I N 2.592 123.167 120.570 0.009 0.000 2.382 208 I HA 0.189 4.369 4.170 0.018 0.000 0.285 208 I C 0.161 176.310 176.117 0.052 0.000 1.007 208 I CA -0.381 60.941 61.300 0.035 0.000 1.142 208 I CB 0.397 38.412 38.000 0.024 0.000 1.289 208 I HN 0.760 nan 8.210 nan 0.000 0.453 209 N N 4.766 123.513 118.700 0.078 0.000 2.725 209 N HA -0.236 4.514 4.740 0.018 0.000 0.251 209 N C 1.185 176.725 175.510 0.050 0.000 1.031 209 N CA 0.599 53.694 53.050 0.075 0.000 0.720 209 N CB -0.370 38.166 38.487 0.080 0.000 0.930 209 N HN 1.145 nan 8.380 nan 0.000 0.543 210 G N -0.215 108.611 108.800 0.043 0.000 2.212 210 G HA2 -0.392 3.579 3.960 0.018 0.000 0.266 210 G HA3 -0.392 3.579 3.960 0.018 0.000 0.266 210 G C -0.098 174.809 174.900 0.012 0.000 0.978 210 G CA 0.790 45.909 45.100 0.032 0.000 0.632 210 G HN 0.617 nan 8.290 nan 0.000 0.537 211 Q N 0.957 120.762 119.800 0.009 0.000 2.296 211 Q HA 0.444 4.795 4.340 0.018 0.000 0.257 211 Q C -0.469 175.520 176.000 -0.018 0.000 0.942 211 Q CA -0.672 55.127 55.803 -0.006 0.000 0.939 211 Q CB 0.627 29.365 28.738 -0.001 0.000 1.198 211 Q HN 0.230 nan 8.270 nan 0.000 0.429 212 D N 3.653 124.031 120.400 -0.036 0.000 2.450 212 D HA -0.080 4.571 4.640 0.018 0.000 0.247 212 D C 0.653 176.945 176.300 -0.014 0.000 1.162 212 D CA 0.015 53.986 54.000 -0.048 0.000 0.879 212 D CB 0.902 41.660 40.800 -0.070 0.000 1.163 212 D HN 0.601 nan 8.370 nan 0.000 0.472 213 L N 4.088 125.317 121.223 0.010 0.000 2.275 213 L HA -0.010 4.340 4.340 0.018 0.000 0.215 213 L C 1.435 178.342 176.870 0.063 0.000 1.119 213 L CA 1.083 55.952 54.840 0.049 0.000 0.790 213 L CB -0.832 41.288 42.059 0.101 0.000 0.919 213 L HN 0.760 nan 8.230 nan 0.000 0.443 214 K N -0.048 120.391 120.400 0.065 0.000 3.257 214 K HA -0.234 4.097 4.320 0.018 0.000 0.270 214 K C -0.304 176.294 176.600 -0.003 0.000 0.984 214 K CA 0.409 56.710 56.287 0.024 0.000 0.739 214 K CB -0.921 31.572 32.500 -0.011 0.000 1.351 214 K HN 0.318 nan 8.250 nan 0.000 0.463 215 M N 0.278 119.873 119.600 -0.007 0.000 2.654 215 M HA 0.175 4.666 4.480 0.018 0.000 0.310 215 M C 0.193 176.319 176.300 -0.290 0.000 1.211 215 M CA -0.924 54.274 55.300 -0.170 0.000 0.947 215 M CB 0.867 33.312 32.600 -0.258 0.000 1.647 215 M HN 0.092 nan 8.290 nan 0.000 0.481 216 D N 0.911 121.149 120.400 -0.271 0.000 2.450 216 D HA 0.004 4.654 4.640 0.018 0.000 0.247 216 D C 1.057 177.113 176.300 -0.408 0.000 1.162 216 D CA -0.308 53.551 54.000 -0.235 0.000 0.879 216 D CB 0.959 41.658 40.800 -0.168 0.000 1.163 216 D HN 0.777 nan 8.370 nan 0.000 0.472 217 c N 3.794 122.211 118.600 -0.305 0.000 2.409 217 c HA -0.035 4.546 4.570 0.018 0.000 0.288 217 c C 2.079 176.052 174.090 -0.195 0.000 1.395 217 c CA 0.010 56.151 56.329 -0.312 0.000 1.792 217 c CB -0.702 41.813 42.510 0.009 0.000 1.847 217 c HN 0.623 nan 8.230 nan 0.000 0.534 218 K N 0.801 121.132 120.400 -0.116 0.000 2.209 218 K HA -0.099 4.232 4.320 0.018 0.000 0.204 218 K C 2.148 178.740 176.600 -0.014 0.000 1.048 218 K CA 1.334 57.630 56.287 0.015 0.000 0.940 218 K CB -0.165 32.380 32.500 0.074 0.000 0.729 218 K HN 0.559 nan 8.250 nan 0.000 0.451 219 E N 0.124 120.212 120.200 -0.186 0.000 2.153 219 E HA -0.186 4.175 4.350 0.018 0.000 0.194 219 E C 1.755 178.353 176.600 -0.004 0.000 0.988 219 E CA 1.288 57.593 56.400 -0.158 0.000 0.811 219 E CB -0.228 29.302 29.700 -0.284 0.000 0.746 219 E HN 0.553 nan 8.360 nan 0.000 0.466 220 Y N 0.553 120.879 120.300 0.044 0.000 2.439 220 Y HA -0.019 4.541 4.550 0.017 0.000 0.292 220 Y C 1.451 177.377 175.900 0.045 0.000 1.130 220 Y CA 0.320 58.440 58.100 0.034 0.000 1.254 220 Y CB 0.224 38.689 38.460 0.008 0.000 1.000 220 Y HN 0.028 nan 8.280 nan 0.000 0.554 221 N N -0.995 117.824 118.700 0.200 0.000 2.291 221 N HA -0.042 4.709 4.740 0.018 0.000 0.244 221 N C -0.743 174.836 175.510 0.115 0.000 1.216 221 N CA -0.185 52.958 53.050 0.154 0.000 0.879 221 N CB 0.123 38.716 38.487 0.178 0.000 1.167 221 N HN 0.172 nan 8.380 nan 0.000 0.515 222 Y N 3.746 123.998 120.300 -0.081 0.000 2.802 222 Y HA -0.075 4.486 4.550 0.017 0.000 0.351 222 Y C 1.148 176.842 175.900 -0.342 0.000 1.237 222 Y CA 0.468 58.370 58.100 -0.330 0.000 1.599 222 Y CB -0.485 37.802 38.460 -0.288 0.000 1.214 222 Y HN 0.293 nan 8.280 nan 0.000 0.520 223 D N 2.542 122.461 120.400 -0.801 0.000 3.402 223 D HA -0.213 4.438 4.640 0.018 0.000 0.226 223 D C -0.810 175.527 176.300 0.062 0.000 0.952 223 D CA 1.431 55.169 54.000 -0.437 0.000 2.153 223 D CB -1.098 39.341 40.800 -0.603 0.000 1.235 223 D HN 0.684 nan 8.370 nan 0.000 0.550 224 K N -0.238 120.153 120.400 -0.015 0.000 2.772 224 K HA 0.620 4.951 4.320 0.018 0.000 0.292 224 K C -1.852 174.755 176.600 0.012 0.000 1.049 224 K CA -0.762 55.578 56.287 0.088 0.000 0.846 224 K CB 1.405 33.971 32.500 0.110 0.000 1.514 224 K HN 0.034 nan 8.250 nan 0.000 0.373 225 S N 0.923 116.654 115.700 0.051 0.000 2.647 225 S HA 0.620 5.101 4.470 0.018 0.000 0.300 225 S C -0.628 173.993 174.600 0.035 0.000 1.129 225 S CA -0.841 57.376 58.200 0.030 0.000 1.029 225 S CB 0.490 63.728 63.200 0.064 0.000 1.007 225 S HN 0.565 nan 8.310 nan 0.000 0.484 226 I N -0.300 120.267 120.570 -0.005 0.000 3.002 226 I HA 0.821 5.002 4.170 0.018 0.000 0.310 226 I C -1.203 174.987 176.117 0.122 0.000 1.087 226 I CA -1.243 60.087 61.300 0.050 0.000 1.017 226 I CB 1.821 39.769 38.000 -0.088 0.000 1.226 226 I HN 0.245 nan 8.210 nan 0.000 0.443 227 V N 2.637 122.691 119.914 0.234 0.000 2.370 227 V HA 0.401 4.532 4.120 0.018 0.000 0.279 227 V C -0.985 175.277 176.094 0.279 0.000 1.029 227 V CA 0.041 62.495 62.300 0.257 0.000 0.870 227 V CB 0.952 32.942 31.823 0.278 0.000 0.984 227 V HN 0.758 nan 8.190 nan 0.000 0.451 228 D N 2.768 123.285 120.400 0.196 0.000 2.473 228 D HA 0.245 4.895 4.640 0.018 0.000 0.253 228 D C 1.003 177.374 176.300 0.120 0.000 1.233 228 D CA -0.160 53.935 54.000 0.160 0.000 0.908 228 D CB 1.955 42.826 40.800 0.117 0.000 1.170 228 D HN 0.468 nan 8.370 nan 0.000 0.558 229 S N 1.441 117.197 115.700 0.094 0.000 2.555 229 S HA 0.042 4.523 4.470 0.018 0.000 0.230 229 S C 1.637 176.269 174.600 0.054 0.000 0.978 229 S CA 0.449 58.685 58.200 0.059 0.000 0.934 229 S CB 0.141 63.339 63.200 -0.003 0.000 0.766 229 S HN 0.413 nan 8.310 nan 0.000 0.533 230 G N 0.136 108.959 108.800 0.038 0.000 3.233 230 G HA2 0.344 4.315 3.960 0.018 0.000 0.234 230 G HA3 0.344 4.315 3.960 0.018 0.000 0.234 230 G C -0.027 174.885 174.900 0.020 0.000 1.137 230 G CA -0.202 44.897 45.100 -0.002 0.000 0.763 230 G HN 0.450 nan 8.290 nan 0.000 0.549 231 T N -0.299 114.286 114.554 0.052 0.000 2.829 231 T HA 0.383 4.744 4.350 0.018 0.000 0.280 231 T C 1.125 175.863 174.700 0.063 0.000 0.999 231 T CA -0.316 61.813 62.100 0.048 0.000 0.983 231 T CB 2.108 71.001 68.868 0.043 0.000 0.968 231 T HN -0.069 nan 8.240 nan 0.000 0.446 232 T N 3.007 117.593 114.554 0.053 0.000 2.809 232 T HA 0.028 4.389 4.350 0.018 0.000 0.260 232 T C 1.065 175.795 174.700 0.050 0.000 1.039 232 T CA 0.885 63.023 62.100 0.063 0.000 1.141 232 T CB -0.057 68.839 68.868 0.047 0.000 0.869 232 T HN 0.400 nan 8.240 nan 0.000 0.437 233 N N 0.995 119.707 118.700 0.020 0.000 2.408 233 N HA 0.290 5.041 4.740 0.018 0.000 0.260 233 N C -0.737 174.774 175.510 0.003 0.000 1.242 233 N CA -0.474 52.573 53.050 -0.006 0.000 0.959 233 N CB 0.318 38.777 38.487 -0.046 0.000 1.201 233 N HN 0.153 nan 8.380 nan 0.000 0.511 234 L N 1.515 122.729 121.223 -0.015 0.000 2.260 234 L HA 0.322 4.673 4.340 0.018 0.000 0.289 234 L C -0.364 176.495 176.870 -0.017 0.000 1.057 234 L CA -0.430 54.410 54.840 -0.001 0.000 0.811 234 L CB 0.071 42.126 42.059 -0.007 0.000 1.184 234 L HN 0.328 nan 8.230 nan 0.000 0.429 235 R N 6.367 126.861 120.500 -0.011 0.000 2.393 235 R HA 0.634 4.985 4.340 0.018 0.000 0.310 235 R C -1.193 175.111 176.300 0.007 0.000 0.968 235 R CA -0.788 55.297 56.100 -0.026 0.000 0.867 235 R CB 1.872 32.142 30.300 -0.050 0.000 1.124 235 R HN 0.587 nan 8.270 nan 0.000 0.450 236 L N 3.219 124.470 121.223 0.046 0.000 2.354 236 L HA 0.502 4.852 4.340 0.018 0.000 0.269 236 L C -2.365 174.566 176.870 0.101 0.000 1.005 236 L CA -2.755 52.146 54.840 0.103 0.000 0.819 236 L CB 2.247 44.424 42.059 0.196 0.000 1.311 236 L HN 0.232 nan 8.230 nan 0.000 0.423 237 P HA -0.014 nan 4.420 nan 0.000 0.266 237 P C 0.299 177.697 177.300 0.163 0.000 1.195 237 P CA -0.045 63.126 63.100 0.118 0.000 0.768 237 P CB 0.679 32.480 31.700 0.168 0.000 0.838 238 K N 3.710 124.191 120.400 0.135 0.000 2.066 238 K HA -0.306 4.025 4.320 0.018 0.000 0.221 238 K C 1.457 178.173 176.600 0.193 0.000 1.056 238 K CA 2.162 58.545 56.287 0.160 0.000 0.950 238 K CB -0.171 32.395 32.500 0.110 0.000 0.726 238 K HN 0.302 nan 8.250 nan 0.000 0.456 239 K N -0.107 120.368 120.400 0.125 0.000 2.057 239 K HA -0.122 4.209 4.320 0.018 0.000 0.207 239 K C 2.072 178.732 176.600 0.101 0.000 1.049 239 K CA 1.621 57.955 56.287 0.079 0.000 0.931 239 K CB -0.041 32.462 32.500 0.006 0.000 0.714 239 K HN 0.052 nan 8.250 nan 0.000 0.440 240 V N 0.959 120.960 119.914 0.145 0.000 2.379 240 V HA -0.213 3.917 4.120 0.018 0.000 0.245 240 V C 1.939 178.131 176.094 0.164 0.000 1.044 240 V CA 1.474 63.880 62.300 0.176 0.000 1.036 240 V CB -0.517 31.456 31.823 0.250 0.000 0.664 240 V HN 0.219 nan 8.190 nan 0.000 0.453 241 F N 1.543 121.533 119.950 0.067 0.000 2.095 241 F HA -0.186 4.351 4.527 0.016 0.000 0.298 241 F C 2.472 178.310 175.800 0.064 0.000 1.104 241 F CA 1.983 60.022 58.000 0.065 0.000 1.232 241 F CB -0.229 38.810 39.000 0.065 0.000 0.987 241 F HN 0.120 nan 8.300 nan 0.000 0.475 242 E N 0.685 120.897 120.200 0.020 0.000 2.077 242 E HA -0.191 4.170 4.350 0.018 0.000 0.193 242 E C 2.448 178.962 176.600 -0.144 0.000 0.989 242 E CA 1.275 57.614 56.400 -0.101 0.000 0.800 242 E CB -1.014 28.709 29.700 0.039 0.000 0.746 242 E HN 0.506 nan 8.360 nan 0.000 0.452 243 A N 1.412 124.194 122.820 -0.063 0.000 1.902 243 A HA -0.060 4.271 4.320 0.018 0.000 0.217 243 A C 2.410 179.942 177.584 -0.087 0.000 1.181 243 A CA 2.039 54.043 52.037 -0.055 0.000 0.623 243 A CB -0.529 18.474 19.000 0.004 0.000 0.818 243 A HN 0.266 nan 8.150 nan 0.000 0.443 244 A N -0.633 122.130 122.820 -0.095 0.000 1.873 244 A HA 0.015 4.346 4.320 0.018 0.000 0.215 244 A C 2.213 179.699 177.584 -0.165 0.000 1.186 244 A CA 1.708 53.685 52.037 -0.100 0.000 0.616 244 A CB -0.949 18.011 19.000 -0.067 0.000 0.823 244 A HN 0.377 nan 8.150 nan 0.000 0.442 245 V N 0.355 120.080 119.914 -0.314 0.000 2.407 245 V HA -0.265 3.866 4.120 0.018 0.000 0.248 245 V C 2.541 178.384 176.094 -0.417 0.000 1.055 245 V CA 2.372 64.435 62.300 -0.395 0.000 1.049 245 V CB -0.626 30.838 31.823 -0.598 0.000 0.662 245 V HN 0.691 nan 8.190 nan 0.000 0.455 246 K N -0.172 120.045 120.400 -0.305 0.000 2.026 246 K HA -0.211 4.120 4.320 0.018 0.000 0.208 246 K C 2.495 178.976 176.600 -0.199 0.000 1.048 246 K CA 1.880 58.018 56.287 -0.249 0.000 0.929 246 K CB -0.321 32.081 32.500 -0.162 0.000 0.713 246 K HN 0.398 nan 8.250 nan 0.000 0.439 247 S N 0.419 116.035 115.700 -0.140 0.000 2.368 247 S HA -0.073 4.408 4.470 0.018 0.000 0.224 247 S C 1.911 176.475 174.600 -0.059 0.000 1.029 247 S CA 1.097 59.249 58.200 -0.081 0.000 0.988 247 S CB -0.233 62.938 63.200 -0.047 0.000 0.838 247 S HN 0.347 nan 8.310 nan 0.000 0.462 248 I N 1.029 121.559 120.570 -0.067 0.000 2.315 248 I HA -0.158 4.023 4.170 0.018 0.000 0.248 248 I C 2.560 178.679 176.117 0.003 0.000 1.117 248 I CA 1.161 62.491 61.300 0.050 0.000 1.404 248 I CB -0.249 37.848 38.000 0.161 0.000 1.071 248 I HN 0.242 nan 8.210 nan 0.000 0.419 249 K N 0.880 121.099 120.400 -0.302 0.000 2.057 249 K HA -0.143 4.188 4.320 0.018 0.000 0.207 249 K C 2.296 178.838 176.600 -0.097 0.000 1.049 249 K CA 1.498 57.588 56.287 -0.328 0.000 0.931 249 K CB -0.259 31.883 32.500 -0.597 0.000 0.714 249 K HN 0.312 nan 8.250 nan 0.000 0.440 250 A N 1.395 124.154 122.820 -0.102 0.000 1.902 250 A HA -0.128 4.203 4.320 0.018 0.000 0.217 250 A C 2.330 179.903 177.584 -0.019 0.000 1.181 250 A CA 1.900 53.903 52.037 -0.057 0.000 0.623 250 A CB -0.656 18.309 19.000 -0.058 0.000 0.818 250 A HN 0.345 nan 8.150 nan 0.000 0.443 251 A N -0.103 122.722 122.820 0.008 0.000 2.015 251 A HA 0.032 4.363 4.320 0.018 0.000 0.219 251 A C 2.118 179.711 177.584 0.014 0.000 1.163 251 A CA 1.889 53.944 52.037 0.030 0.000 0.646 251 A CB -0.546 18.501 19.000 0.077 0.000 0.806 251 A HN 1.036 nan 8.150 nan 0.000 0.448 252 S N -0.427 115.288 115.700 0.024 0.000 2.575 252 S HA 0.087 4.568 4.470 0.018 0.000 0.237 252 S C 1.313 175.909 174.600 -0.007 0.000 0.975 252 S CA 0.585 58.752 58.200 -0.055 0.000 0.960 252 S CB -0.414 62.712 63.200 -0.123 0.000 0.822 252 S HN 0.721 nan 8.310 nan 0.000 0.472 253 S N 1.851 117.546 115.700 -0.009 0.000 2.493 253 S HA -0.157 4.324 4.470 0.018 0.000 0.243 253 S C 1.805 176.366 174.600 -0.065 0.000 0.991 253 S CA 1.282 59.465 58.200 -0.029 0.000 0.957 253 S CB -1.510 61.669 63.200 -0.035 0.000 0.756 253 S HN 0.766 nan 8.310 nan 0.000 0.521 254 T N -1.124 113.388 114.554 -0.071 0.000 3.098 254 T HA 0.131 4.492 4.350 0.018 0.000 0.266 254 T C 0.346 174.980 174.700 -0.110 0.000 1.145 254 T CA 0.430 62.484 62.100 -0.077 0.000 1.092 254 T CB -0.342 68.487 68.868 -0.065 0.000 0.908 254 T HN 0.590 nan 8.240 nan 0.000 0.526 255 E N 0.413 120.512 120.200 -0.169 0.000 2.292 255 E HA 0.436 4.797 4.350 0.018 0.000 0.272 255 E C -1.009 175.220 176.600 -0.617 0.000 0.881 255 E CA -1.044 55.153 56.400 -0.340 0.000 0.754 255 E CB 1.548 31.094 29.700 -0.257 0.000 1.201 255 E HN 0.006 nan 8.360 nan 0.000 0.425 256 K N 2.482 122.489 120.400 -0.655 0.000 2.206 256 K HA 0.500 4.831 4.320 0.018 0.000 0.264 256 K C -0.882 175.266 176.600 -0.753 0.000 0.967 256 K CA -0.414 55.557 56.287 -0.528 0.000 0.844 256 K CB 0.889 33.261 32.500 -0.213 0.000 1.099 256 K HN 0.354 nan 8.250 nan 0.000 0.441 257 F N 2.795 122.813 119.950 0.115 0.000 2.546 257 F HA 0.380 4.916 4.527 0.016 0.000 0.320 257 F C -1.605 174.281 175.800 0.145 0.000 1.076 257 F CA -2.198 55.783 58.000 -0.032 0.000 0.928 257 F CB 1.221 39.975 39.000 -0.409 0.000 1.189 257 F HN 0.342 nan 8.300 nan 0.000 0.465 258 P HA 0.034 nan 4.420 nan 0.000 0.269 258 P C -0.086 177.427 177.300 0.355 0.000 1.215 258 P CA -0.077 63.164 63.100 0.235 0.000 0.780 258 P CB 1.076 32.862 31.700 0.143 0.000 0.898 259 D N 2.006 122.597 120.400 0.319 0.000 2.158 259 D HA -0.140 4.511 4.640 0.018 0.000 0.197 259 D C 2.184 178.669 176.300 0.308 0.000 0.995 259 D CA 1.983 56.196 54.000 0.355 0.000 0.846 259 D CB -0.875 40.065 40.800 0.232 0.000 0.941 259 D HN 0.644 nan 8.370 nan 0.000 0.456 260 G N 0.228 109.162 108.800 0.223 0.000 2.475 260 G HA2 -0.298 3.672 3.960 0.018 0.000 0.220 260 G HA3 -0.298 3.672 3.960 0.018 0.000 0.220 260 G C 1.461 176.468 174.900 0.177 0.000 1.125 260 G CA 0.561 45.767 45.100 0.176 0.000 0.755 260 G HN 0.287 nan 8.290 nan 0.000 0.565 261 F N 0.362 120.316 119.950 0.007 0.000 2.075 261 F HA -0.010 4.527 4.527 0.017 0.000 0.297 261 F C 2.261 177.973 175.800 -0.148 0.000 1.113 261 F CA 1.229 59.134 58.000 -0.158 0.000 1.218 261 F CB -0.405 38.356 39.000 -0.398 0.000 0.984 261 F HN 0.215 nan 8.300 nan 0.000 0.472 262 W N 0.563 121.845 121.300 -0.029 0.000 2.525 262 W HA -0.015 4.653 4.660 0.014 0.000 0.259 262 W C 1.812 178.435 176.519 0.174 0.000 1.253 262 W CA 0.394 57.636 57.345 -0.171 0.000 1.262 262 W CB -0.433 29.003 29.460 -0.041 0.000 1.122 262 W HN 0.017 nan 8.180 nan 0.000 0.607 263 L N 0.317 121.731 121.223 0.318 0.000 2.599 263 L HA 0.220 4.571 4.340 0.018 0.000 0.230 263 L C 1.929 178.914 176.870 0.192 0.000 1.141 263 L CA 0.707 55.717 54.840 0.283 0.000 0.877 263 L CB -0.893 41.285 42.059 0.199 0.000 1.009 263 L HN 0.260 nan 8.230 nan 0.000 0.447 264 G N 0.308 109.198 108.800 0.150 0.000 2.155 264 G HA2 -0.308 3.663 3.960 0.018 0.000 0.257 264 G HA3 -0.308 3.663 3.960 0.018 0.000 0.257 264 G C 0.733 175.662 174.900 0.048 0.000 0.983 264 G CA 0.743 45.887 45.100 0.073 0.000 0.676 264 G HN 0.496 nan 8.290 nan 0.000 0.528 265 E N -0.410 119.829 120.200 0.064 0.000 2.162 265 E HA 0.092 4.453 4.350 0.018 0.000 0.193 265 E C 1.456 178.097 176.600 0.068 0.000 0.953 265 E CA 0.916 57.354 56.400 0.063 0.000 0.849 265 E CB 0.075 29.817 29.700 0.071 0.000 0.810 265 E HN 0.842 nan 8.360 nan 0.000 0.470 266 Q N 1.235 121.090 119.800 0.090 0.000 2.297 266 Q HA 0.500 4.851 4.340 0.018 0.000 0.268 266 Q C -0.316 175.771 176.000 0.144 0.000 1.045 266 Q CA -0.817 55.044 55.803 0.097 0.000 0.861 266 Q CB 1.522 30.314 28.738 0.091 0.000 1.344 266 Q HN 0.032 nan 8.270 nan 0.000 0.452 267 L N -0.620 120.660 121.223 0.095 0.000 2.439 267 L HA 0.779 5.130 4.340 0.018 0.000 0.259 267 L C -0.436 176.432 176.870 -0.003 0.000 1.129 267 L CA -1.271 53.625 54.840 0.093 0.000 0.803 267 L CB 0.786 42.863 42.059 0.031 0.000 1.161 267 L HN 0.392 nan 8.230 nan 0.000 0.462 268 V N -0.070 119.773 119.914 -0.117 0.000 2.656 268 V HA 0.482 4.613 4.120 0.018 0.000 0.307 268 V C -0.394 175.415 176.094 -0.475 0.000 1.051 268 V CA -0.315 61.714 62.300 -0.452 0.000 0.893 268 V CB 1.833 33.090 31.823 -0.944 0.000 0.999 268 V HN 0.987 nan 8.190 nan 0.000 0.426 269 c N 3.770 122.043 118.600 -0.545 0.000 2.707 269 c HA 0.730 5.311 4.570 0.018 0.000 0.313 269 c C -0.803 173.011 174.090 -0.459 0.000 1.209 269 c CA -0.968 55.157 56.329 -0.340 0.000 1.635 269 c CB 1.737 44.152 42.510 -0.160 0.000 2.206 269 c HN 0.869 nan 8.230 nan 0.000 0.485 270 W N 0.499 121.816 121.300 0.030 0.000 2.962 270 W HA 0.401 5.073 4.660 0.020 0.000 0.341 270 W C -0.390 176.136 176.519 0.011 0.000 1.155 270 W CA -0.526 56.831 57.345 0.020 0.000 1.165 270 W CB 1.013 30.481 29.460 0.012 0.000 1.435 270 W HN 0.657 nan 8.180 nan 0.000 0.546 271 Q N 1.004 120.952 119.800 0.246 0.000 2.349 271 Q HA 0.226 4.577 4.340 0.018 0.000 0.287 271 Q C 0.444 176.527 176.000 0.137 0.000 1.044 271 Q CA 0.128 56.015 55.803 0.139 0.000 0.918 271 Q CB 0.702 29.502 28.738 0.104 0.000 1.242 271 Q HN 0.417 nan 8.270 nan 0.000 0.405 272 A N 2.011 124.886 122.820 0.092 0.000 2.583 272 A HA 0.218 4.549 4.320 0.018 0.000 0.249 272 A C 1.316 178.948 177.584 0.080 0.000 1.035 272 A CA 0.896 52.981 52.037 0.080 0.000 0.777 272 A CB -0.841 18.186 19.000 0.046 0.000 0.942 272 A HN 1.075 nan 8.150 nan 0.000 0.516 273 G N 1.764 110.623 108.800 0.098 0.000 2.205 273 G HA2 -0.283 3.688 3.960 0.018 0.000 0.261 273 G HA3 -0.283 3.688 3.960 0.018 0.000 0.261 273 G C 0.955 175.890 174.900 0.060 0.000 0.980 273 G CA 1.303 46.458 45.100 0.091 0.000 0.632 273 G HN 2.214 nan 8.290 nan 0.000 0.533 274 T N -0.994 113.581 114.554 0.036 0.000 3.163 274 T HA 0.411 4.771 4.350 0.018 0.000 0.252 274 T C 0.895 175.421 174.700 -0.291 0.000 1.056 274 T CA 0.934 63.006 62.100 -0.046 0.000 0.947 274 T CB 0.095 68.977 68.868 0.023 0.000 1.016 274 T HN 0.380 nan 8.240 nan 0.000 0.554 275 T N 6.002 120.296 114.554 -0.433 0.000 2.822 275 T HA 0.142 4.503 4.350 0.018 0.000 0.288 275 T C -2.089 171.917 174.700 -1.157 0.000 0.991 275 T CA -0.526 60.872 62.100 -1.171 0.000 1.176 275 T CB 0.657 68.694 68.868 -1.386 0.000 0.951 275 T HN 0.281 nan 8.240 nan 0.000 0.526 276 P HA 0.118 nan 4.420 nan 0.000 0.225 276 P C 0.283 177.408 177.300 -0.292 0.000 1.813 276 P CA -0.400 62.375 63.100 -0.543 0.000 1.013 276 P CB -0.273 31.189 31.700 -0.398 0.000 1.961 277 W N 2.401 123.621 121.300 -0.133 0.000 2.304 277 W HA -0.304 4.367 4.660 0.018 0.000 0.315 277 W C 2.169 178.740 176.519 0.087 0.000 1.233 277 W CA 1.683 59.017 57.345 -0.018 0.000 1.261 277 W CB -1.560 27.870 29.460 -0.050 0.000 1.150 277 W HN 0.303 nan 8.180 nan 0.000 0.494 278 N N 1.600 120.444 118.700 0.240 0.000 2.348 278 N HA -0.212 4.538 4.740 0.018 0.000 0.185 278 N C 1.433 176.992 175.510 0.082 0.000 1.019 278 N CA 2.021 55.145 53.050 0.124 0.000 0.880 278 N CB -1.050 37.430 38.487 -0.012 0.000 0.965 278 N HN 0.452 nan 8.380 nan 0.000 0.437 279 I N -4.034 116.554 120.570 0.030 0.000 3.059 279 I HA 0.197 4.378 4.170 0.018 0.000 0.270 279 I C -0.389 175.675 176.117 -0.089 0.000 1.238 279 I CA -0.068 61.182 61.300 -0.083 0.000 1.478 279 I CB -0.244 37.631 38.000 -0.207 0.000 1.097 279 I HN -0.155 nan 8.210 nan 0.000 0.455 280 F N 3.894 123.943 119.950 0.166 0.000 2.385 280 F HA 0.517 5.054 4.527 0.017 0.000 0.336 280 F C -1.953 174.007 175.800 0.267 0.000 1.100 280 F CA -2.615 55.547 58.000 0.270 0.000 1.116 280 F CB 0.445 39.617 39.000 0.286 0.000 1.166 280 F HN -0.109 nan 8.300 nan 0.000 0.511 281 P HA 0.234 nan 4.420 nan 0.000 0.279 281 P C -0.822 176.723 177.300 0.409 0.000 1.252 281 P CA -0.320 62.987 63.100 0.346 0.000 0.811 281 P CB 1.631 33.483 31.700 0.253 0.000 1.035 282 V N -0.443 119.635 119.914 0.273 0.000 2.953 282 V HA 0.478 4.609 4.120 0.018 0.000 0.304 282 V C 0.211 176.435 176.094 0.216 0.000 1.073 282 V CA -0.545 61.910 62.300 0.259 0.000 1.064 282 V CB 0.286 32.203 31.823 0.157 0.000 1.047 282 V HN 0.306 nan 8.190 nan 0.000 0.478 283 I N 2.197 122.886 120.570 0.199 0.000 2.436 283 I HA 0.477 4.658 4.170 0.018 0.000 0.289 283 I C -0.176 175.963 176.117 0.036 0.000 1.010 283 I CA -0.171 61.184 61.300 0.091 0.000 1.098 283 I CB 2.040 40.071 38.000 0.052 0.000 1.266 283 I HN 0.694 nan 8.210 nan 0.000 0.434 284 S N 6.928 122.614 115.700 -0.024 0.000 2.478 284 S HA 0.627 5.107 4.470 0.018 0.000 0.312 284 S C -0.492 174.015 174.600 -0.155 0.000 1.094 284 S CA -0.607 57.525 58.200 -0.113 0.000 1.081 284 S CB 1.421 64.536 63.200 -0.141 0.000 1.007 284 S HN 0.352 nan 8.310 nan 0.000 0.475 285 L N 3.687 124.753 121.223 -0.263 0.000 2.305 285 L HA 0.496 4.847 4.340 0.018 0.000 0.284 285 L C -1.282 175.338 176.870 -0.416 0.000 1.013 285 L CA -0.765 53.903 54.840 -0.287 0.000 0.819 285 L CB 0.795 42.671 42.059 -0.305 0.000 1.227 285 L HN 0.615 nan 8.230 nan 0.000 0.417 286 Y N 3.869 123.907 120.300 -0.436 0.000 2.313 286 Y HA 0.510 5.070 4.550 0.018 0.000 0.332 286 Y C 0.135 175.731 175.900 -0.507 0.000 1.071 286 Y CA -0.271 57.539 58.100 -0.483 0.000 1.169 286 Y CB 1.236 39.456 38.460 -0.401 0.000 1.192 286 Y HN 0.351 nan 8.280 nan 0.000 0.487 287 L N 4.068 124.905 121.223 -0.643 0.000 2.342 287 L HA 0.498 4.849 4.340 0.018 0.000 0.271 287 L C -0.061 176.561 176.870 -0.413 0.000 1.008 287 L CA -1.152 53.319 54.840 -0.614 0.000 0.818 287 L CB 1.893 43.372 42.059 -0.967 0.000 1.296 287 L HN 0.603 nan 8.230 nan 0.000 0.427 288 M N 1.359 120.879 119.600 -0.132 0.000 2.251 288 M HA 0.229 4.720 4.480 0.018 0.000 0.343 288 M C 0.407 176.809 176.300 0.171 0.000 1.245 288 M CA 0.353 55.672 55.300 0.033 0.000 1.061 288 M CB 0.711 33.354 32.600 0.073 0.000 1.723 288 M HN 0.720 nan 8.290 nan 0.000 0.449 289 G N 3.153 112.114 108.800 0.269 0.000 2.535 289 G HA2 0.249 4.220 3.960 0.018 0.000 0.303 289 G HA3 0.249 4.220 3.960 0.018 0.000 0.303 289 G C 0.001 175.076 174.900 0.292 0.000 1.237 289 G CA -0.453 44.908 45.100 0.435 0.000 0.986 289 G HN 0.902 nan 8.290 nan 0.000 0.494 290 E N -1.410 118.951 120.200 0.268 0.000 2.299 290 E HA 0.009 4.370 4.350 0.018 0.000 0.193 290 E C 0.480 177.153 176.600 0.121 0.000 0.998 290 E CA 0.170 56.667 56.400 0.162 0.000 0.851 290 E CB 0.340 30.106 29.700 0.110 0.000 0.795 290 E HN 0.104 nan 8.360 nan 0.000 0.492 291 V N 2.265 122.264 119.914 0.142 0.000 2.546 291 V HA 0.046 4.177 4.120 0.018 0.000 0.284 291 V C 0.469 176.629 176.094 0.109 0.000 1.050 291 V CA -0.402 61.963 62.300 0.109 0.000 0.981 291 V CB 1.478 33.369 31.823 0.113 0.000 0.990 291 V HN 0.072 nan 8.190 nan 0.000 0.474 292 T N 5.360 119.962 114.554 0.080 0.000 2.923 292 T HA -0.025 4.336 4.350 0.018 0.000 0.304 292 T C 0.991 175.740 174.700 0.080 0.000 1.044 292 T CA 0.402 62.545 62.100 0.072 0.000 1.141 292 T CB -0.281 68.618 68.868 0.052 0.000 1.023 292 T HN 0.868 nan 8.240 nan 0.000 0.533 293 N N 0.883 119.631 118.700 0.079 0.000 2.714 293 N HA -0.177 4.574 4.740 0.018 0.000 0.250 293 N C -0.136 175.438 175.510 0.108 0.000 1.117 293 N CA 0.946 54.044 53.050 0.081 0.000 0.719 293 N CB -0.745 37.780 38.487 0.064 0.000 1.081 293 N HN 0.788 nan 8.380 nan 0.000 0.557 294 Q N 0.133 120.016 119.800 0.138 0.000 2.365 294 Q HA 0.611 4.962 4.340 0.018 0.000 0.269 294 Q C -0.608 175.528 176.000 0.227 0.000 1.061 294 Q CA -0.554 55.360 55.803 0.185 0.000 0.816 294 Q CB 1.629 30.491 28.738 0.207 0.000 1.325 294 Q HN 0.321 nan 8.270 nan 0.000 0.446 295 S N 1.803 117.664 115.700 0.268 0.000 2.618 295 S HA 0.833 5.314 4.470 0.018 0.000 0.277 295 S C -1.009 173.807 174.600 0.360 0.000 1.138 295 S CA -0.750 57.606 58.200 0.260 0.000 0.844 295 S CB 1.146 64.454 63.200 0.180 0.000 1.127 295 S HN 0.576 nan 8.310 nan 0.000 0.474 296 F N -0.925 119.064 119.950 0.066 0.000 2.706 296 F HA 0.918 5.456 4.527 0.019 0.000 0.328 296 F C -0.571 175.047 175.800 -0.303 0.000 1.123 296 F CA -1.356 56.537 58.000 -0.179 0.000 0.978 296 F CB 1.271 39.883 39.000 -0.646 0.000 1.404 296 F HN 0.970 nan 8.300 nan 0.000 0.497 297 R N 1.471 121.766 120.500 -0.340 0.000 2.771 297 R HA 0.817 5.168 4.340 0.018 0.000 0.274 297 R C -1.679 174.341 176.300 -0.466 0.000 0.987 297 R CA -0.956 54.687 56.100 -0.761 0.000 0.908 297 R CB 2.458 31.907 30.300 -1.417 0.000 1.213 297 R HN 0.994 nan 8.270 nan 0.000 0.468 298 I N -0.759 119.481 120.570 -0.551 0.000 2.474 298 I HA 0.571 4.752 4.170 0.018 0.000 0.294 298 I C -1.119 174.867 176.117 -0.218 0.000 1.005 298 I CA -0.749 60.260 61.300 -0.484 0.000 1.113 298 I CB 2.605 39.983 38.000 -1.037 0.000 1.289 298 I HN 0.538 nan 8.210 nan 0.000 0.436 299 T N 7.283 121.876 114.554 0.066 0.000 2.840 299 T HA 0.607 4.968 4.350 0.018 0.000 0.287 299 T C -0.119 174.714 174.700 0.222 0.000 0.991 299 T CA -0.441 61.718 62.100 0.097 0.000 0.964 299 T CB 1.411 70.293 68.868 0.023 0.000 0.954 299 T HN 0.648 nan 8.240 nan 0.000 0.438 300 I N 0.830 121.515 120.570 0.192 0.000 2.822 300 I HA 0.748 4.928 4.170 0.018 0.000 0.312 300 I C -0.866 175.343 176.117 0.153 0.000 1.011 300 I CA -1.360 60.025 61.300 0.141 0.000 1.105 300 I CB 1.208 39.319 38.000 0.184 0.000 1.291 300 I HN 0.407 nan 8.210 nan 0.000 0.474 301 L N 1.845 123.109 121.223 0.069 0.000 2.298 301 L HA 0.534 4.884 4.340 0.018 0.000 0.268 301 L C -1.620 175.114 176.870 -0.226 0.000 1.010 301 L CA -1.747 53.103 54.840 0.016 0.000 0.812 301 L CB 1.434 43.464 42.059 -0.048 0.000 1.331 301 L HN 0.413 nan 8.230 nan 0.000 0.450 302 P HA -0.139 nan 4.420 nan 0.000 0.222 302 P C 0.882 177.851 177.300 -0.551 0.000 1.147 302 P CA 1.079 63.551 63.100 -1.047 0.000 0.790 302 P CB 0.307 31.773 31.700 -0.391 0.000 0.780 303 Q N -0.556 118.951 119.800 -0.489 0.000 2.364 303 Q HA -0.148 4.202 4.340 0.018 0.000 0.209 303 Q C 2.160 178.016 176.000 -0.240 0.000 0.977 303 Q CA 1.387 56.847 55.803 -0.571 0.000 0.885 303 Q CB -0.398 27.900 28.738 -0.733 0.000 0.941 303 Q HN 0.292 nan 8.270 nan 0.000 0.464 304 Q N -1.764 117.923 119.800 -0.189 0.000 2.200 304 Q HA -0.019 4.332 4.340 0.018 0.000 0.197 304 Q C 1.113 177.135 176.000 0.038 0.000 0.953 304 Q CA 0.869 56.645 55.803 -0.045 0.000 0.851 304 Q CB 0.094 28.835 28.738 0.006 0.000 0.938 304 Q HN 0.665 nan 8.270 nan 0.000 0.488 305 Y N -1.468 118.849 120.300 0.028 0.000 2.490 305 Y HA 0.411 4.972 4.550 0.018 0.000 0.281 305 Y C -0.237 175.672 175.900 0.016 0.000 1.174 305 Y CA -0.258 57.843 58.100 0.000 0.000 1.295 305 Y CB -0.036 38.422 38.460 -0.002 0.000 1.062 305 Y HN -0.168 nan 8.280 nan 0.000 0.522 306 L N 3.096 124.326 121.223 0.013 0.000 2.301 306 L HA 0.434 4.785 4.340 0.018 0.000 0.278 306 L C -0.079 176.935 176.870 0.240 0.000 1.022 306 L CA -0.656 54.242 54.840 0.097 0.000 0.854 306 L CB 1.240 43.190 42.059 -0.181 0.000 1.226 306 L HN 0.099 nan 8.230 nan 0.000 0.429 307 R N 4.989 125.644 120.500 0.259 0.000 2.267 307 R HA 0.320 4.670 4.340 0.018 0.000 0.319 307 R C -2.396 174.090 176.300 0.310 0.000 1.067 307 R CA -1.411 54.834 56.100 0.241 0.000 0.936 307 R CB 0.917 31.296 30.300 0.133 0.000 1.006 307 R HN 0.202 nan 8.270 nan 0.000 0.452 308 P HA -0.035 nan 4.420 nan 0.000 0.267 308 P C -1.187 176.106 177.300 -0.011 0.000 1.205 308 P CA -0.127 63.011 63.100 0.062 0.000 0.765 308 P CB 0.935 32.695 31.700 0.099 0.000 0.828 309 V N -0.089 119.769 119.914 -0.093 0.000 2.971 309 V HA 0.590 4.721 4.120 0.018 0.000 0.309 309 V C -0.385 175.667 176.094 -0.070 0.000 1.130 309 V CA -1.394 60.878 62.300 -0.047 0.000 0.964 309 V CB 2.090 33.905 31.823 -0.012 0.000 1.029 309 V HN 0.217 nan 8.190 nan 0.000 0.427 310 E N 2.015 122.193 120.200 -0.037 0.000 2.360 310 E HA 0.297 4.658 4.350 0.018 0.000 0.269 310 E C -0.590 175.989 176.600 -0.035 0.000 1.022 310 E CA 0.245 56.626 56.400 -0.032 0.000 0.887 310 E CB 1.067 30.760 29.700 -0.013 0.000 0.990 310 E HN 0.944 nan 8.360 nan 0.000 0.426 311 D N 2.961 123.339 120.400 -0.038 0.000 2.264 311 D HA 0.028 4.679 4.640 0.018 0.000 0.250 311 D C 1.238 177.525 176.300 -0.021 0.000 1.113 311 D CA -0.004 53.976 54.000 -0.033 0.000 0.871 311 D CB 1.204 41.981 40.800 -0.037 0.000 1.167 311 D HN 0.265 nan 8.370 nan 0.000 0.447 312 V N 2.840 122.744 119.914 -0.017 0.000 2.220 312 V HA -0.154 3.977 4.120 0.018 0.000 0.250 312 V C 1.274 177.361 176.094 -0.011 0.000 1.056 312 V CA 1.353 63.646 62.300 -0.012 0.000 1.016 312 V CB -1.746 30.072 31.823 -0.009 0.000 0.639 312 V HN 0.681 nan 8.190 nan 0.000 0.446 313 A N 0.547 123.360 122.820 -0.012 0.000 2.561 313 A HA 0.199 4.530 4.320 0.018 0.000 0.234 313 A C 1.334 178.913 177.584 -0.010 0.000 1.055 313 A CA 0.796 52.827 52.037 -0.010 0.000 0.756 313 A CB -0.418 18.575 19.000 -0.012 0.000 0.986 313 A HN 0.667 nan 8.150 nan 0.000 0.505 314 T N 2.109 116.659 114.554 -0.007 0.000 3.118 314 T HA -0.038 4.323 4.350 0.018 0.000 0.269 314 T C 1.164 175.861 174.700 -0.006 0.000 1.166 314 T CA 0.953 63.050 62.100 -0.006 0.000 1.073 314 T CB -1.131 67.734 68.868 -0.005 0.000 0.884 314 T HN 1.117 nan 8.240 nan 0.000 0.550 315 S N 1.596 117.292 115.700 -0.007 0.000 2.542 315 S HA -0.077 4.404 4.470 0.018 0.000 0.287 315 S C 0.878 175.476 174.600 -0.004 0.000 1.315 315 S CA -0.244 57.953 58.200 -0.005 0.000 1.037 315 S CB 0.527 63.722 63.200 -0.008 0.000 0.822 315 S HN 0.289 nan 8.310 nan 0.000 0.513 316 Q N 0.657 120.458 119.800 0.002 0.000 2.222 316 Q HA 0.202 4.553 4.340 0.018 0.000 0.206 316 Q C -0.688 175.320 176.000 0.014 0.000 0.877 316 Q CA -0.104 55.702 55.803 0.004 0.000 0.958 316 Q CB -0.192 28.549 28.738 0.005 0.000 1.075 316 Q HN 0.681 nan 8.270 nan 0.000 0.483 317 D N 1.533 121.941 120.400 0.013 0.000 2.382 317 D HA 0.072 4.723 4.640 0.018 0.000 0.240 317 D C -0.371 175.938 176.300 0.016 0.000 1.146 317 D CA 0.357 54.374 54.000 0.028 0.000 0.897 317 D CB 0.707 41.513 40.800 0.011 0.000 1.197 317 D HN -0.123 nan 8.370 nan 0.000 0.432 318 D N 0.784 121.221 120.400 0.062 0.000 2.373 318 D HA 0.262 4.913 4.640 0.018 0.000 0.227 318 D C -0.500 175.755 176.300 -0.076 0.000 1.091 318 D CA -0.240 53.759 54.000 -0.002 0.000 0.840 318 D CB 0.546 41.447 40.800 0.167 0.000 1.060 318 D HN 0.186 nan 8.370 nan 0.000 0.502 319 c N 2.654 121.053 118.600 -0.335 0.000 2.529 319 c HA 0.719 5.299 4.570 0.018 0.000 0.329 319 c C -0.609 173.133 174.090 -0.580 0.000 1.194 319 c CA -0.818 55.342 56.329 -0.281 0.000 1.779 319 c CB 0.205 42.630 42.510 -0.142 0.000 2.322 319 c HN 0.536 nan 8.230 nan 0.000 0.500 320 Y N -0.476 119.875 120.300 0.084 0.000 2.597 320 Y HA 0.556 5.116 4.550 0.017 0.000 0.340 320 Y C -0.078 175.911 175.900 0.148 0.000 1.097 320 Y CA -0.971 57.206 58.100 0.128 0.000 1.037 320 Y CB 1.249 39.813 38.460 0.174 0.000 1.305 320 Y HN 0.463 nan 8.280 nan 0.000 0.463 321 K N 1.019 121.598 120.400 0.299 0.000 2.203 321 K HA 0.409 4.740 4.320 0.018 0.000 0.251 321 K C -1.487 175.218 176.600 0.175 0.000 0.944 321 K CA -0.972 55.438 56.287 0.204 0.000 0.829 321 K CB 1.777 34.341 32.500 0.107 0.000 1.125 321 K HN 0.544 nan 8.250 nan 0.000 0.430 322 F N 2.107 121.884 119.950 -0.289 0.000 2.494 322 F HA 0.161 4.699 4.527 0.017 0.000 0.369 322 F C 0.441 176.179 175.800 -0.103 0.000 1.098 322 F CA -0.615 57.151 58.000 -0.390 0.000 1.154 322 F CB 0.409 38.775 39.000 -1.056 0.000 1.103 322 F HN 0.599 nan 8.300 nan 0.000 0.549 323 A N 7.944 130.609 122.820 -0.259 0.000 2.579 323 A HA 0.382 4.713 4.320 0.018 0.000 0.273 323 A C 0.135 177.510 177.584 -0.348 0.000 1.363 323 A CA -0.176 51.732 52.037 -0.214 0.000 0.953 323 A CB -1.171 17.809 19.000 -0.034 0.000 1.034 323 A HN 0.626 nan 8.150 nan 0.000 0.536 324 I N 1.056 121.179 120.570 -0.745 0.000 2.436 324 I HA 0.395 4.576 4.170 0.018 0.000 0.289 324 I C -0.081 175.962 176.117 -0.124 0.000 1.010 324 I CA -0.347 60.671 61.300 -0.470 0.000 1.098 324 I CB 2.289 39.900 38.000 -0.648 0.000 1.266 324 I HN 0.310 nan 8.210 nan 0.000 0.434 325 S N 4.270 119.941 115.700 -0.048 0.000 2.651 325 S HA 0.531 5.012 4.470 0.018 0.000 0.279 325 S C -0.929 173.322 174.600 -0.581 0.000 1.148 325 S CA -1.016 57.008 58.200 -0.293 0.000 0.837 325 S CB 1.830 64.903 63.200 -0.211 0.000 1.138 325 S HN 0.638 nan 8.310 nan 0.000 0.478 326 Q N 0.345 119.501 119.800 -1.074 0.000 2.306 326 Q HA 0.697 5.048 4.340 0.018 0.000 0.241 326 Q C -0.446 175.384 176.000 -0.284 0.000 0.948 326 Q CA -0.554 54.834 55.803 -0.692 0.000 0.886 326 Q CB 1.140 29.458 28.738 -0.699 0.000 1.227 326 Q HN 0.645 nan 8.270 nan 0.000 0.457 327 S N 0.390 116.003 115.700 -0.144 0.000 2.536 327 S HA 0.370 4.851 4.470 0.018 0.000 0.287 327 S C -0.170 174.393 174.600 -0.061 0.000 1.101 327 S CA -0.233 57.912 58.200 -0.093 0.000 0.950 327 S CB 1.706 64.860 63.200 -0.077 0.000 1.056 327 S HN 0.762 nan 8.310 nan 0.000 0.481 328 S N 1.267 116.929 115.700 -0.063 0.000 2.539 328 S HA 0.143 4.624 4.470 0.018 0.000 0.221 328 S C 0.730 175.264 174.600 -0.109 0.000 0.987 328 S CA 0.382 58.550 58.200 -0.053 0.000 0.929 328 S CB -0.220 62.964 63.200 -0.027 0.000 0.832 328 S HN 0.938 nan 8.310 nan 0.000 0.492 329 T N -1.626 112.851 114.554 -0.127 0.000 3.380 329 T HA 0.631 4.992 4.350 0.018 0.000 0.289 329 T C 0.764 175.341 174.700 -0.205 0.000 1.012 329 T CA -0.014 61.985 62.100 -0.169 0.000 0.944 329 T CB -0.033 68.753 68.868 -0.137 0.000 1.172 329 T HN 1.216 nan 8.240 nan 0.000 0.502 330 G N 1.075 109.754 108.800 -0.202 0.000 2.710 330 G HA2 -0.049 3.922 3.960 0.018 0.000 0.668 330 G HA3 -0.049 3.922 3.960 0.018 0.000 0.668 330 G C -0.430 174.417 174.900 -0.089 0.000 1.320 330 G CA -0.679 44.325 45.100 -0.160 0.000 0.860 330 G HN 0.506 nan 8.290 nan 0.000 0.538 331 T N 0.021 114.549 114.554 -0.043 0.000 2.884 331 T HA 0.483 4.844 4.350 0.018 0.000 0.298 331 T C 0.384 175.062 174.700 -0.037 0.000 0.998 331 T CA 0.217 62.309 62.100 -0.013 0.000 1.124 331 T CB 1.275 70.156 68.868 0.022 0.000 0.931 331 T HN 1.150 nan 8.240 nan 0.000 0.531 332 V N 5.039 124.939 119.914 -0.023 0.000 2.409 332 V HA 0.314 4.445 4.120 0.018 0.000 0.290 332 V C -0.061 176.046 176.094 0.023 0.000 1.017 332 V CA -0.692 61.600 62.300 -0.014 0.000 0.841 332 V CB 1.387 33.194 31.823 -0.026 0.000 1.003 332 V HN 0.895 nan 8.190 nan 0.000 0.426 333 M N 4.591 124.222 119.600 0.053 0.000 2.497 333 M HA 0.388 4.879 4.480 0.018 0.000 0.336 333 M C 1.001 177.365 176.300 0.107 0.000 1.378 333 M CA 0.186 55.535 55.300 0.083 0.000 1.375 333 M CB 0.528 33.193 32.600 0.108 0.000 1.337 333 M HN 0.804 nan 8.290 nan 0.000 0.461 334 G N 0.975 109.827 108.800 0.087 0.000 2.582 334 G HA2 0.484 4.455 3.960 0.018 0.000 0.232 334 G HA3 0.484 4.455 3.960 0.018 0.000 0.232 334 G C 0.902 175.868 174.900 0.111 0.000 1.458 334 G CA 0.046 45.201 45.100 0.092 0.000 1.062 334 G HN 0.691 nan 8.290 nan 0.000 0.566 335 A N -1.439 121.447 122.820 0.110 0.000 2.024 335 A HA 0.018 4.349 4.320 0.018 0.000 0.220 335 A C 2.486 180.136 177.584 0.110 0.000 1.164 335 A CA 1.819 53.928 52.037 0.121 0.000 0.643 335 A CB -0.652 18.463 19.000 0.192 0.000 0.806 335 A HN 0.453 nan 8.150 nan 0.000 0.451 336 V N 0.223 120.198 119.914 0.101 0.000 2.392 336 V HA -0.256 3.875 4.120 0.018 0.000 0.249 336 V C 2.332 178.501 176.094 0.124 0.000 1.059 336 V CA 1.840 64.201 62.300 0.100 0.000 1.051 336 V CB -0.486 31.389 31.823 0.088 0.000 0.658 336 V HN 0.544 nan 8.190 nan 0.000 0.455 337 I N -1.113 119.552 120.570 0.158 0.000 2.429 337 I HA -0.080 4.101 4.170 0.018 0.000 0.247 337 I C 2.327 178.638 176.117 0.323 0.000 1.099 337 I CA 1.456 62.914 61.300 0.264 0.000 1.422 337 I CB -0.763 37.384 38.000 0.245 0.000 1.112 337 I HN 0.290 nan 8.210 nan 0.000 0.430 338 M N 0.226 119.962 119.600 0.227 0.000 2.279 338 M HA -0.177 4.314 4.480 0.018 0.000 0.264 338 M C 1.752 178.096 176.300 0.074 0.000 1.062 338 M CA 1.502 56.913 55.300 0.186 0.000 1.099 338 M CB -0.462 32.201 32.600 0.106 0.000 1.394 338 M HN 0.199 nan 8.290 nan 0.000 0.426 339 E N -0.052 120.161 120.200 0.022 0.000 2.418 339 E HA -0.065 4.296 4.350 0.018 0.000 0.197 339 E C 1.958 178.501 176.600 -0.095 0.000 1.026 339 E CA 0.637 57.019 56.400 -0.031 0.000 0.862 339 E CB -0.087 29.619 29.700 0.010 0.000 0.799 339 E HN 0.607 nan 8.360 nan 0.000 0.518 340 G N 0.031 108.686 108.800 -0.242 0.000 2.744 340 G HA2 0.071 4.042 3.960 0.018 0.000 0.211 340 G HA3 0.071 4.042 3.960 0.018 0.000 0.211 340 G C 0.198 174.456 174.900 -1.071 0.000 1.146 340 G CA -0.013 44.658 45.100 -0.715 0.000 0.787 340 G HN 0.002 nan 8.290 nan 0.000 0.534 341 F N -2.235 117.749 119.950 0.055 0.000 2.613 341 F HA 0.489 5.026 4.527 0.018 0.000 0.314 341 F C -0.924 174.930 175.800 0.090 0.000 1.075 341 F CA -1.858 56.188 58.000 0.077 0.000 0.945 341 F CB 1.329 40.421 39.000 0.154 0.000 1.310 341 F HN -0.094 nan 8.300 nan 0.000 0.467 342 Y N 2.120 122.490 120.300 0.118 0.000 2.336 342 Y HA 0.633 5.194 4.550 0.018 0.000 0.335 342 Y C -0.962 174.830 175.900 -0.180 0.000 1.046 342 Y CA -1.378 56.709 58.100 -0.021 0.000 1.198 342 Y CB 0.745 39.194 38.460 -0.018 0.000 1.182 342 Y HN 0.316 nan 8.280 nan 0.000 0.502 343 V N 7.432 127.063 119.914 -0.471 0.000 2.409 343 V HA 0.358 4.489 4.120 0.018 0.000 0.291 343 V C -0.689 174.843 176.094 -0.937 0.000 1.020 343 V CA -1.043 60.759 62.300 -0.829 0.000 0.848 343 V CB 1.414 32.801 31.823 -0.725 0.000 0.990 343 V HN 0.560 nan 8.190 nan 0.000 0.430 344 V N 5.617 124.903 119.914 -1.047 0.000 2.333 344 V HA 0.400 4.531 4.120 0.018 0.000 0.274 344 V C -0.395 175.214 176.094 -0.808 0.000 1.028 344 V CA -0.250 61.580 62.300 -0.783 0.000 0.851 344 V CB 0.946 32.422 31.823 -0.579 0.000 1.000 344 V HN 0.722 nan 8.190 nan 0.000 0.456 345 F N 2.867 122.325 119.950 -0.819 0.000 2.499 345 F HA 0.273 4.810 4.527 0.018 0.000 0.353 345 F C 0.857 176.309 175.800 -0.580 0.000 1.196 345 F CA -0.449 57.001 58.000 -0.917 0.000 1.244 345 F CB 0.393 38.279 39.000 -1.857 0.000 1.577 345 F HN 0.427 nan 8.300 nan 0.000 0.614 346 D N 2.678 122.977 120.400 -0.169 0.000 2.508 346 D HA 0.083 4.734 4.640 0.018 0.000 0.224 346 D C 1.422 177.757 176.300 0.057 0.000 1.171 346 D CA 0.134 54.109 54.000 -0.041 0.000 1.006 346 D CB 0.256 41.043 40.800 -0.023 0.000 1.073 346 D HN 0.428 nan 8.370 nan 0.000 0.513 347 R N 1.651 122.220 120.500 0.114 0.000 2.096 347 R HA -0.105 4.246 4.340 0.018 0.000 0.235 347 R C 2.140 178.558 176.300 0.197 0.000 1.127 347 R CA 1.390 57.645 56.100 0.258 0.000 0.968 347 R CB -0.075 30.417 30.300 0.321 0.000 0.861 347 R HN 0.362 nan 8.270 nan 0.000 0.440 348 A N 1.305 124.211 122.820 0.144 0.000 1.908 348 A HA -0.173 4.158 4.320 0.018 0.000 0.218 348 A C 1.759 179.379 177.584 0.058 0.000 1.181 348 A CA 1.402 53.501 52.037 0.103 0.000 0.627 348 A CB -0.244 18.805 19.000 0.081 0.000 0.818 348 A HN 0.234 nan 8.150 nan 0.000 0.445 349 R N -1.527 118.989 120.500 0.026 0.000 2.466 349 R HA 0.218 4.569 4.340 0.018 0.000 0.279 349 R C -0.089 176.219 176.300 0.013 0.000 0.976 349 R CA 0.087 56.179 56.100 -0.013 0.000 1.081 349 R CB 0.052 30.295 30.300 -0.094 0.000 1.215 349 R HN 0.472 nan 8.270 nan 0.000 0.546 350 K N 2.050 122.493 120.400 0.072 0.000 3.451 350 K HA -0.238 4.093 4.320 0.018 0.000 0.273 350 K C -1.047 175.620 176.600 0.111 0.000 0.944 350 K CA 0.844 57.195 56.287 0.107 0.000 0.734 350 K CB -0.638 31.901 32.500 0.065 0.000 1.437 350 K HN 0.461 nan 8.250 nan 0.000 0.454 351 R N -0.243 120.325 120.500 0.113 0.000 2.710 351 R HA 0.607 4.958 4.340 0.018 0.000 0.270 351 R C -0.955 175.419 176.300 0.123 0.000 1.021 351 R CA -1.154 55.029 56.100 0.138 0.000 0.889 351 R CB 1.124 31.481 30.300 0.095 0.000 1.243 351 R HN 0.066 nan 8.270 nan 0.000 0.464 352 I N 1.200 121.844 120.570 0.122 0.000 2.436 352 I HA 0.446 4.627 4.170 0.018 0.000 0.289 352 I C 0.071 176.065 176.117 -0.206 0.000 1.010 352 I CA -0.895 60.293 61.300 -0.187 0.000 1.098 352 I CB 2.265 40.085 38.000 -0.300 0.000 1.266 352 I HN 0.874 nan 8.210 nan 0.000 0.434 353 G N 5.296 113.735 108.800 -0.602 0.000 2.389 353 G HA2 0.715 4.686 3.960 0.018 0.000 0.328 353 G HA3 0.715 4.686 3.960 0.018 0.000 0.328 353 G C -1.290 173.039 174.900 -0.952 0.000 1.133 353 G CA -0.213 44.270 45.100 -1.030 0.000 0.891 353 G HN 0.333 nan 8.290 nan 0.000 0.485 354 F N 0.362 119.956 119.950 -0.593 0.000 2.540 354 F HA 0.729 5.266 4.527 0.018 0.000 0.317 354 F C 0.389 176.010 175.800 -0.300 0.000 1.104 354 F CA -0.593 57.173 58.000 -0.389 0.000 0.913 354 F CB 2.723 41.526 39.000 -0.329 0.000 1.170 354 F HN 0.714 nan 8.300 nan 0.000 0.450 355 A N 1.565 124.402 122.820 0.027 0.000 2.539 355 A HA 0.753 5.083 4.320 0.018 0.000 0.296 355 A C -1.377 176.409 177.584 0.336 0.000 1.073 355 A CA -0.853 51.245 52.037 0.103 0.000 0.700 355 A CB 1.174 20.077 19.000 -0.162 0.000 1.296 355 A HN 0.465 nan 8.150 nan 0.000 0.405 356 V N 1.739 121.838 119.914 0.307 0.000 2.540 356 V HA 0.201 4.332 4.120 0.018 0.000 0.297 356 V C 1.222 177.418 176.094 0.169 0.000 1.024 356 V CA 0.486 62.897 62.300 0.185 0.000 1.105 356 V CB 1.097 32.956 31.823 0.060 0.000 0.938 356 V HN 0.929 nan 8.190 nan 0.000 0.482 357 S N 4.147 119.884 115.700 0.062 0.000 2.549 357 S HA 0.362 4.843 4.470 0.018 0.000 0.279 357 S C 1.295 176.001 174.600 0.178 0.000 1.321 357 S CA -0.154 58.127 58.200 0.135 0.000 1.054 357 S CB 1.218 64.463 63.200 0.074 0.000 0.899 357 S HN 1.001 nan 8.310 nan 0.000 0.497 358 A N 3.250 126.128 122.820 0.097 0.000 2.172 358 A HA -0.013 4.318 4.320 0.018 0.000 0.216 358 A C 1.730 179.335 177.584 0.035 0.000 1.154 358 A CA 1.144 53.211 52.037 0.049 0.000 0.701 358 A CB -1.062 17.925 19.000 -0.022 0.000 0.789 358 A HN 1.258 nan 8.150 nan 0.000 0.465 359 c N -0.932 117.695 118.600 0.045 0.000 2.976 359 c HA 0.405 4.986 4.570 0.018 0.000 0.274 359 c C 0.661 174.756 174.090 0.008 0.000 1.487 359 c CA -0.426 55.906 56.329 0.005 0.000 1.789 359 c CB -1.892 40.613 42.510 -0.009 0.000 2.771 359 c HN 0.644 nan 8.230 nan 0.000 0.551 360 H N 0.272 119.320 119.070 -0.037 0.000 2.629 360 H HA 0.560 5.127 4.556 0.018 0.000 0.357 360 H C -0.776 174.561 175.328 0.016 0.000 1.121 360 H CA -0.239 55.769 56.048 -0.066 0.000 1.406 360 H CB 1.052 30.717 29.762 -0.162 0.000 1.456 360 H HN 0.157 nan 8.280 nan 0.000 0.579 361 V N 5.967 125.820 119.914 -0.101 0.000 2.530 361 V HA 0.180 4.311 4.120 0.018 0.000 0.282 361 V C 0.637 176.619 176.094 -0.186 0.000 1.048 361 V CA 0.037 62.216 62.300 -0.202 0.000 0.997 361 V CB 0.367 32.080 31.823 -0.182 0.000 0.987 361 V HN 1.054 nan 8.190 nan 0.000 0.477 362 H N 2.701 121.548 119.070 -0.370 0.000 3.234 362 H HA 0.659 5.226 4.556 0.018 0.000 0.280 362 H C -1.503 173.631 175.328 -0.322 0.000 1.601 362 H CA -0.722 55.130 56.048 -0.326 0.000 1.198 362 H CB 1.506 31.134 29.762 -0.222 0.000 1.840 362 H HN 0.628 nan 8.280 nan 0.000 0.681 363 D N -1.347 118.948 120.400 -0.174 0.000 2.758 363 D HA 0.125 4.776 4.640 0.018 0.000 0.279 363 D C 0.679 176.939 176.300 -0.067 0.000 1.111 363 D CA -0.744 53.140 54.000 -0.193 0.000 1.109 363 D CB 1.214 41.957 40.800 -0.094 0.000 1.428 363 D HN 0.657 nan 8.370 nan 0.000 0.586 364 E N -1.330 118.724 120.200 -0.242 0.000 2.418 364 E HA -0.025 4.336 4.350 0.018 0.000 0.197 364 E C 0.537 176.854 176.600 -0.472 0.000 1.026 364 E CA 0.619 56.778 56.400 -0.400 0.000 0.862 364 E CB -0.094 29.230 29.700 -0.627 0.000 0.799 364 E HN 0.487 nan 8.360 nan 0.000 0.518 365 F N -0.126 119.856 119.950 0.053 0.000 2.622 365 F HA 0.312 4.850 4.527 0.018 0.000 0.288 365 F C 0.922 176.754 175.800 0.054 0.000 1.120 365 F CA -0.032 57.998 58.000 0.051 0.000 1.423 365 F CB 0.541 39.572 39.000 0.052 0.000 1.127 365 F HN -0.283 nan 8.300 nan 0.000 0.588 366 R N -0.533 120.091 120.500 0.206 0.000 2.740 366 R HA 0.575 4.926 4.340 0.018 0.000 0.273 366 R C -0.868 175.493 176.300 0.102 0.000 0.998 366 R CA -0.652 55.532 56.100 0.139 0.000 0.900 366 R CB 2.134 32.518 30.300 0.141 0.000 1.223 366 R HN -0.020 nan 8.270 nan 0.000 0.466 367 T N -2.031 112.554 114.554 0.051 0.000 2.883 367 T HA 0.728 5.089 4.350 0.018 0.000 0.296 367 T C -0.127 174.583 174.700 0.016 0.000 1.117 367 T CA -0.908 61.215 62.100 0.038 0.000 1.006 367 T CB 1.854 70.664 68.868 -0.097 0.000 1.191 367 T HN 0.653 nan 8.240 nan 0.000 0.508 368 A N 0.774 123.525 122.820 -0.116 0.000 2.386 368 A HA 0.795 5.126 4.320 0.018 0.000 0.246 368 A C 0.497 177.986 177.584 -0.158 0.000 1.089 368 A CA -0.107 51.758 52.037 -0.287 0.000 0.790 368 A CB -0.489 18.027 19.000 -0.807 0.000 1.042 368 A HN 1.840 nan 8.150 nan 0.000 0.497 369 A N -0.286 122.559 122.820 0.041 0.000 2.587 369 A HA 0.654 4.985 4.320 0.018 0.000 0.293 369 A C -1.329 176.350 177.584 0.157 0.000 1.087 369 A CA -0.402 51.686 52.037 0.085 0.000 0.692 369 A CB 1.448 20.467 19.000 0.032 0.000 1.291 369 A HN 1.432 nan 8.150 nan 0.000 0.407 370 V N 1.629 121.597 119.914 0.091 0.000 2.488 370 V HA 0.552 4.683 4.120 0.018 0.000 0.293 370 V C -0.617 175.417 176.094 -0.100 0.000 1.027 370 V CA -0.314 61.983 62.300 -0.005 0.000 0.862 370 V CB 1.163 33.034 31.823 0.080 0.000 1.008 370 V HN 0.971 nan 8.190 nan 0.000 0.428 371 E N 2.411 122.460 120.200 -0.253 0.000 2.393 371 E HA 0.895 5.256 4.350 0.018 0.000 0.273 371 E C -0.084 176.116 176.600 -0.666 0.000 0.918 371 E CA -0.809 55.390 56.400 -0.336 0.000 0.773 371 E CB 3.018 32.667 29.700 -0.085 0.000 1.275 371 E HN 0.883 nan 8.360 nan 0.000 0.451 372 G N 0.953 109.219 108.800 -0.890 0.000 2.342 372 G HA2 0.413 4.384 3.960 0.018 0.000 0.297 372 G HA3 0.413 4.384 3.960 0.018 0.000 0.297 372 G C -2.987 171.537 174.900 -0.627 0.000 1.313 372 G CA -0.737 43.633 45.100 -1.217 0.000 0.830 372 G HN 0.387 nan 8.290 nan 0.000 0.506 373 P HA 0.782 nan 4.420 nan 0.000 0.283 373 P C -1.572 175.317 177.300 -0.685 0.000 1.278 373 P CA -0.599 62.262 63.100 -0.399 0.000 0.834 373 P CB 1.503 33.270 31.700 0.112 0.000 1.150 374 F N -1.226 118.749 119.950 0.043 0.000 2.529 374 F HA 0.256 4.795 4.527 0.019 0.000 0.320 374 F C 0.169 176.007 175.800 0.064 0.000 1.118 374 F CA -1.140 56.898 58.000 0.062 0.000 0.915 374 F CB 1.933 40.999 39.000 0.111 0.000 1.161 374 F HN -0.102 nan 8.300 nan 0.000 0.445 375 V N 2.872 122.901 119.914 0.192 0.000 2.397 375 V HA 0.234 4.365 4.120 0.018 0.000 0.262 375 V C -0.155 176.010 176.094 0.118 0.000 1.047 375 V CA 0.197 62.574 62.300 0.128 0.000 1.003 375 V CB -0.017 31.858 31.823 0.086 0.000 1.037 375 V HN 0.817 nan 8.190 nan 0.000 0.480 376 T N 6.785 121.403 114.554 0.108 0.000 2.841 376 T HA 0.658 5.019 4.350 0.018 0.000 0.285 376 T C -0.355 174.377 174.700 0.054 0.000 0.991 376 T CA -0.491 61.649 62.100 0.066 0.000 0.966 376 T CB 1.458 70.366 68.868 0.067 0.000 0.962 376 T HN 0.288 nan 8.240 nan 0.000 0.438 377 L N 1.774 123.017 121.223 0.032 0.000 2.332 377 L HA 0.505 4.856 4.340 0.018 0.000 0.269 377 L C 0.100 176.984 176.870 0.023 0.000 1.016 377 L CA -1.024 53.834 54.840 0.030 0.000 0.809 377 L CB 0.717 42.789 42.059 0.022 0.000 1.280 377 L HN 0.649 nan 8.230 nan 0.000 0.447 378 D N 0.901 121.316 120.400 0.025 0.000 2.751 378 D HA -0.221 4.430 4.640 0.018 0.000 0.233 378 D C 1.126 177.442 176.300 0.026 0.000 1.149 378 D CA 0.857 54.869 54.000 0.021 0.000 0.682 378 D CB -0.564 40.243 40.800 0.012 0.000 1.068 378 D HN 0.585 nan 8.370 nan 0.000 0.429 379 M N -0.478 119.144 119.600 0.036 0.000 2.229 379 M HA -0.154 4.337 4.480 0.018 0.000 0.264 379 M C 2.206 178.535 176.300 0.048 0.000 1.063 379 M CA 1.453 56.779 55.300 0.043 0.000 1.114 379 M CB -0.162 32.469 32.600 0.053 0.000 1.387 379 M HN 0.083 nan 8.290 nan 0.000 0.420 380 E N 0.940 121.167 120.200 0.045 0.000 2.171 380 E HA -0.239 4.121 4.350 0.018 0.000 0.197 380 E C 1.095 177.720 176.600 0.040 0.000 0.997 380 E CA 1.271 57.697 56.400 0.043 0.000 0.810 380 E CB 0.061 29.781 29.700 0.034 0.000 0.738 380 E HN 0.413 nan 8.360 nan 0.000 0.467 381 D N -0.456 119.964 120.400 0.033 0.000 2.348 381 D HA -0.081 4.570 4.640 0.018 0.000 0.216 381 D C 1.404 177.731 176.300 0.044 0.000 0.970 381 D CA 0.468 54.486 54.000 0.030 0.000 0.889 381 D CB -0.061 40.749 40.800 0.017 0.000 0.912 381 D HN 0.330 nan 8.370 nan 0.000 0.524 382 c N 0.665 119.298 118.600 0.056 0.000 2.481 382 c HA 0.180 4.761 4.570 0.018 0.000 0.275 382 c C 1.671 175.829 174.090 0.114 0.000 1.419 382 c CA -0.398 55.976 56.329 0.075 0.000 1.773 382 c CB -0.951 41.610 42.510 0.084 0.000 1.862 382 c HN 0.199 nan 8.230 nan 0.000 0.530 383 G N -0.875 107.990 108.800 0.109 0.000 2.483 383 G HA2 0.351 4.322 3.960 0.018 0.000 0.248 383 G HA3 0.351 4.322 3.960 0.018 0.000 0.248 383 G C -0.984 174.024 174.900 0.180 0.000 1.248 383 G CA 0.086 45.270 45.100 0.140 0.000 0.838 383 G HN 0.415 nan 8.290 nan 0.000 0.566 384 Y N 1.933 122.289 120.300 0.093 0.000 2.361 384 Y HA 0.439 5.000 4.550 0.019 0.000 0.332 384 Y C 0.211 176.159 175.900 0.080 0.000 1.101 384 Y CA -1.112 57.051 58.100 0.104 0.000 1.137 384 Y CB 1.150 39.700 38.460 0.151 0.000 1.207 384 Y HN 0.499 nan 8.280 nan 0.000 0.463 385 N N 0.000 118.283 118.700 -0.695 0.000 1.763 385 N HA 0.000 4.751 4.740 0.018 0.000 0.220 385 N CA 0.000 52.750 53.050 -0.501 0.000 0.885 385 N CB 0.000 38.316 38.487 -0.284 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667