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 2fdp_1_C DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DXXXSQDDcY 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 0.000 176.677 176.600 0.128 0.000 1.382 1 E CA 0.000 56.466 56.400 0.110 0.000 0.976 1 E CB 0.000 29.768 29.700 0.114 0.000 0.812 2 M N 1.160 120.822 119.600 0.104 0.000 2.509 2 M HA 0.145 4.631 4.480 0.010 0.000 0.250 2 M C 0.205 176.547 176.300 0.069 0.000 1.132 2 M CA 0.300 55.663 55.300 0.106 0.000 1.080 2 M CB 0.933 33.603 32.600 0.117 0.000 1.408 2 M HN -0.191 nan 8.290 nan 0.000 0.484 3 V N 1.982 121.924 119.914 0.048 0.000 2.637 3 V HA -0.009 4.117 4.120 0.010 0.000 0.296 3 V C 0.294 176.380 176.094 -0.013 0.000 1.046 3 V CA -0.091 62.223 62.300 0.023 0.000 1.066 3 V CB 0.390 32.221 31.823 0.013 0.000 0.968 3 V HN 0.472 nan 8.190 nan 0.000 0.483 4 D N 2.817 123.208 120.400 -0.014 0.000 2.870 4 D HA -0.165 4.481 4.640 0.010 0.000 0.228 4 D C 0.952 177.209 176.300 -0.073 0.000 1.147 4 D CA 1.249 55.226 54.000 -0.039 0.000 0.757 4 D CB -0.873 39.897 40.800 -0.051 0.000 1.091 4 D HN 0.958 nan 8.370 nan 0.000 0.429 5 N N 0.015 118.691 118.700 -0.041 0.000 2.336 5 N HA -0.026 4.720 4.740 0.010 0.000 0.189 5 N C 0.358 175.864 175.510 -0.006 0.000 1.113 5 N CA 0.152 53.183 53.050 -0.033 0.000 0.858 5 N CB 0.190 38.706 38.487 0.049 0.000 0.970 5 N HN 0.336 nan 8.380 nan 0.000 0.471 6 L N 0.516 121.727 121.223 -0.021 0.000 2.322 6 L HA 0.551 4.897 4.340 0.010 0.000 0.281 6 L C 0.122 176.930 176.870 -0.104 0.000 1.014 6 L CA -0.756 54.061 54.840 -0.039 0.000 0.815 6 L CB 1.638 43.709 42.059 0.021 0.000 1.247 6 L HN -0.076 nan 8.230 nan 0.000 0.421 7 R N 1.007 121.291 120.500 -0.361 0.000 2.905 7 R HA 0.928 5.274 4.340 0.010 0.000 0.260 7 R C -0.602 175.153 176.300 -0.908 0.000 1.086 7 R CA -0.863 54.943 56.100 -0.490 0.000 0.978 7 R CB 2.345 32.422 30.300 -0.371 0.000 1.215 7 R HN 0.792 nan 8.270 nan 0.000 0.480 8 G N 0.289 108.766 108.800 -0.538 0.000 2.316 8 G HA2 0.177 4.143 3.960 0.010 0.000 0.296 8 G HA3 0.177 4.143 3.960 0.010 0.000 0.296 8 G C -1.815 173.012 174.900 -0.122 0.000 1.399 8 G CA -0.909 44.008 45.100 -0.305 0.000 0.833 8 G HN 0.188 nan 8.290 nan 0.000 0.565 9 K N 0.316 120.708 120.400 -0.014 0.000 2.098 9 K HA 0.589 4.915 4.320 0.010 0.000 0.258 9 K C 0.263 176.805 176.600 -0.096 0.000 0.973 9 K CA -0.562 55.704 56.287 -0.035 0.000 0.898 9 K CB 1.887 34.397 32.500 0.017 0.000 1.057 9 K HN 0.484 nan 8.250 nan 0.000 0.447 10 S N 0.404 116.054 115.700 -0.084 0.000 2.525 10 S HA 0.189 4.664 4.470 0.010 0.000 0.285 10 S C 1.034 175.607 174.600 -0.046 0.000 1.283 10 S CA 1.109 59.262 58.200 -0.079 0.000 1.072 10 S CB -0.448 62.727 63.200 -0.042 0.000 0.867 10 S HN 0.821 nan 8.310 nan 0.000 0.492 11 G N 4.007 112.782 108.800 -0.042 0.000 2.179 11 G HA2 -0.246 3.720 3.960 0.010 0.000 0.257 11 G HA3 -0.246 3.720 3.960 0.010 0.000 0.257 11 G C 0.236 175.143 174.900 0.012 0.000 1.010 11 G CA 0.732 45.828 45.100 -0.005 0.000 0.736 11 G HN 0.751 nan 8.290 nan 0.000 0.513 12 Q N -1.081 118.725 119.800 0.011 0.000 2.093 12 Q HA 0.467 4.812 4.340 0.010 0.000 0.217 12 Q C 0.950 177.063 176.000 0.187 0.000 0.785 12 Q CA 0.295 56.166 55.803 0.113 0.000 1.038 12 Q CB 1.396 30.197 28.738 0.105 0.000 1.190 12 Q HN 1.764 nan 8.270 nan 0.000 0.468 13 G N 0.623 109.425 108.800 0.004 0.000 2.730 13 G HA2 -0.262 3.704 3.960 0.010 0.000 0.686 13 G HA3 -0.262 3.704 3.960 0.010 0.000 0.686 13 G C -1.192 173.614 174.900 -0.157 0.000 1.343 13 G CA -0.910 44.160 45.100 -0.049 0.000 0.826 13 G HN 0.145 nan 8.290 nan 0.000 0.582 14 Y N 0.211 120.462 120.300 -0.082 0.000 2.342 14 Y HA 0.646 5.202 4.550 0.009 0.000 0.334 14 Y C 0.751 176.582 175.900 -0.116 0.000 1.067 14 Y CA -0.141 57.877 58.100 -0.137 0.000 1.128 14 Y CB 1.543 39.932 38.460 -0.119 0.000 1.200 14 Y HN 0.774 nan 8.280 nan 0.000 0.464 15 Y N 0.091 120.435 120.300 0.075 0.000 2.536 15 Y HA 0.805 5.361 4.550 0.009 0.000 0.347 15 Y C -1.527 174.403 175.900 0.051 0.000 1.000 15 Y CA -1.846 56.267 58.100 0.023 0.000 1.051 15 Y CB 0.874 39.380 38.460 0.077 0.000 1.259 15 Y HN 0.404 nan 8.280 nan 0.000 0.468 16 V N 2.125 122.175 119.914 0.227 0.000 2.628 16 V HA 0.364 4.490 4.120 0.010 0.000 0.306 16 V C -0.603 175.603 176.094 0.187 0.000 1.045 16 V CA -0.862 61.530 62.300 0.154 0.000 0.905 16 V CB 1.676 33.523 31.823 0.040 0.000 0.997 16 V HN 0.971 nan 8.190 nan 0.000 0.436 17 E N 5.640 125.954 120.200 0.189 0.000 2.324 17 E HA 0.368 4.724 4.350 0.010 0.000 0.271 17 E C -0.715 175.930 176.600 0.075 0.000 1.028 17 E CA 0.039 56.530 56.400 0.152 0.000 0.890 17 E CB 0.626 30.436 29.700 0.184 0.000 1.004 17 E HN 0.655 nan 8.360 nan 0.000 0.431 18 M N 2.603 122.229 119.600 0.043 0.000 2.572 18 M HA 0.311 4.797 4.480 0.010 0.000 0.299 18 M C -0.733 175.573 176.300 0.009 0.000 1.205 18 M CA -0.867 54.431 55.300 -0.003 0.000 0.876 18 M CB 2.525 35.095 32.600 -0.050 0.000 1.728 18 M HN 0.505 nan 8.290 nan 0.000 0.458 19 T N -0.091 114.463 114.554 -0.000 0.000 2.856 19 T HA 0.810 5.166 4.350 0.010 0.000 0.283 19 T C -0.560 174.144 174.700 0.007 0.000 1.008 19 T CA -0.837 61.266 62.100 0.005 0.000 0.997 19 T CB 1.402 70.274 68.868 0.008 0.000 0.992 19 T HN 0.590 nan 8.240 nan 0.000 0.454 20 V N -1.009 118.898 119.914 -0.011 0.000 2.638 20 V HA 0.966 5.092 4.120 0.010 0.000 0.306 20 V C 0.509 176.632 176.094 0.049 0.000 1.052 20 V CA 0.048 62.327 62.300 -0.034 0.000 0.885 20 V CB 0.493 32.149 31.823 -0.279 0.000 0.999 20 V HN 1.831 nan 8.190 nan 0.000 0.424 21 G N 3.474 112.335 108.800 0.101 0.000 2.728 21 G HA2 0.120 4.086 3.960 0.010 0.000 0.294 21 G HA3 0.120 4.086 3.960 0.010 0.000 0.294 21 G C -0.401 174.561 174.900 0.103 0.000 1.342 21 G CA -0.315 44.878 45.100 0.155 0.000 0.866 21 G HN 1.809 nan 8.290 nan 0.000 0.534 22 S N 2.089 117.849 115.700 0.100 0.000 2.672 22 S HA 0.708 5.183 4.470 0.010 0.000 0.291 22 S C -2.436 172.198 174.600 0.056 0.000 1.145 22 S CA -0.663 57.577 58.200 0.066 0.000 1.013 22 S CB 2.746 65.981 63.200 0.058 0.000 1.017 22 S HN 0.806 nan 8.310 nan 0.000 0.487 23 P HA 0.295 nan 4.420 nan 0.000 0.272 23 P C -2.891 174.432 177.300 0.038 0.000 1.223 23 P CA -1.643 61.476 63.100 0.032 0.000 0.784 23 P CB -0.818 30.893 31.700 0.018 0.000 0.923 24 P HA 0.085 nan 4.420 nan 0.000 0.261 24 P C -0.373 176.943 177.300 0.026 0.000 1.183 24 P CA 0.679 63.797 63.100 0.031 0.000 0.761 24 P CB 0.125 31.836 31.700 0.018 0.000 0.785 25 Q N 1.770 121.592 119.800 0.036 0.000 2.340 25 Q HA 0.255 4.601 4.340 0.010 0.000 0.259 25 Q C -0.269 175.739 176.000 0.012 0.000 0.964 25 Q CA -0.329 55.490 55.803 0.028 0.000 0.900 25 Q CB 0.845 29.625 28.738 0.070 0.000 1.228 25 Q HN 0.368 nan 8.270 nan 0.000 0.449 26 T N 4.190 118.748 114.554 0.005 0.000 2.814 26 T HA 0.420 4.775 4.350 0.010 0.000 0.297 26 T C -0.280 174.424 174.700 0.007 0.000 0.956 26 T CA -0.033 62.072 62.100 0.009 0.000 1.123 26 T CB 0.147 69.021 68.868 0.011 0.000 0.902 26 T HN 0.351 nan 8.240 nan 0.000 0.528 27 L N 3.560 124.793 121.223 0.016 0.000 2.445 27 L HA 0.444 4.790 4.340 0.010 0.000 0.262 27 L C -0.174 176.721 176.870 0.041 0.000 0.974 27 L CA -1.043 53.809 54.840 0.020 0.000 0.822 27 L CB 2.219 44.287 42.059 0.016 0.000 1.339 27 L HN 0.526 nan 8.230 nan 0.000 0.409 28 N N 2.740 121.451 118.700 0.019 0.000 2.444 28 N HA 0.525 5.271 4.740 0.010 0.000 0.271 28 N C -1.137 174.442 175.510 0.115 0.000 1.069 28 N CA -0.434 52.632 53.050 0.028 0.000 0.965 28 N CB 1.142 39.462 38.487 -0.279 0.000 1.092 28 N HN 0.260 nan 8.380 nan 0.000 0.476 29 I N 2.912 123.582 120.570 0.166 0.000 2.418 29 I HA 0.228 4.404 4.170 0.010 0.000 0.287 29 I C -0.042 176.109 176.117 0.056 0.000 1.008 29 I CA -0.725 60.657 61.300 0.137 0.000 1.104 29 I CB 1.346 39.430 38.000 0.139 0.000 1.264 29 I HN 0.482 nan 8.210 nan 0.000 0.438 30 L N 6.735 127.860 121.223 -0.163 0.000 2.490 30 L HA 0.145 4.490 4.340 0.010 0.000 0.274 30 L C -0.217 176.536 176.870 -0.196 0.000 1.201 30 L CA 0.125 54.740 54.840 -0.374 0.000 0.869 30 L CB 0.782 42.231 42.059 -1.015 0.000 1.123 30 L HN 0.333 nan 8.230 nan 0.000 0.484 31 V N 4.622 124.454 119.914 -0.137 0.000 2.385 31 V HA 0.202 4.327 4.120 0.010 0.000 0.269 31 V C -0.417 175.603 176.094 -0.124 0.000 1.043 31 V CA -0.181 62.039 62.300 -0.133 0.000 0.906 31 V CB 1.124 32.874 31.823 -0.121 0.000 0.995 31 V HN 0.712 nan 8.190 nan 0.000 0.467 32 D N 3.107 123.438 120.400 -0.115 0.000 2.389 32 D HA 0.229 4.874 4.640 0.010 0.000 0.256 32 D C 1.123 177.410 176.300 -0.022 0.000 1.239 32 D CA -0.164 53.800 54.000 -0.060 0.000 0.925 32 D CB 1.646 42.420 40.800 -0.044 0.000 1.145 32 D HN 0.576 nan 8.370 nan 0.000 0.542 33 T N -0.353 114.191 114.554 -0.017 0.000 3.118 33 T HA 0.091 4.447 4.350 0.010 0.000 0.260 33 T C 1.692 176.531 174.700 0.232 0.000 1.139 33 T CA 0.453 62.594 62.100 0.067 0.000 1.085 33 T CB 0.173 68.958 68.868 -0.139 0.000 0.934 33 T HN 0.295 nan 8.240 nan 0.000 0.518 34 G N 0.968 109.874 108.800 0.176 0.000 2.985 34 G HA2 0.357 4.323 3.960 0.010 0.000 0.209 34 G HA3 0.357 4.323 3.960 0.010 0.000 0.209 34 G C 0.535 175.562 174.900 0.212 0.000 1.165 34 G CA 0.263 45.510 45.100 0.245 0.000 0.776 34 G HN 0.784 nan 8.290 nan 0.000 0.541 35 S N -2.046 113.734 115.700 0.134 0.000 2.794 35 S HA 0.651 5.127 4.470 0.010 0.000 0.299 35 S C 0.069 174.699 174.600 0.051 0.000 1.179 35 S CA -0.059 58.197 58.200 0.094 0.000 0.838 35 S CB 1.779 65.153 63.200 0.289 0.000 1.206 35 S HN -0.079 nan 8.310 nan 0.000 0.523 36 S N -0.021 115.710 115.700 0.052 0.000 2.847 36 S HA 0.370 4.845 4.470 0.010 0.000 0.254 36 S C -0.540 174.142 174.600 0.137 0.000 1.039 36 S CA -0.439 57.796 58.200 0.059 0.000 1.113 36 S CB -0.338 62.866 63.200 0.007 0.000 1.092 36 S HN 0.687 nan 8.310 nan 0.000 0.620 37 N N 1.481 120.300 118.700 0.199 0.000 2.426 37 N HA 0.410 5.156 4.740 0.010 0.000 0.275 37 N C -1.228 174.498 175.510 0.360 0.000 1.019 37 N CA -0.352 52.869 53.050 0.284 0.000 0.941 37 N CB 0.830 39.520 38.487 0.339 0.000 1.123 37 N HN 0.279 nan 8.380 nan 0.000 0.486 38 F N 2.701 122.737 119.950 0.144 0.000 2.421 38 F HA 0.600 5.133 4.527 0.010 0.000 0.358 38 F C -0.223 175.591 175.800 0.023 0.000 1.115 38 F CA -0.622 57.418 58.000 0.067 0.000 1.160 38 F CB 0.317 39.348 39.000 0.052 0.000 1.123 38 F HN 0.425 nan 8.300 nan 0.000 0.508 39 A N 5.918 128.521 122.820 -0.362 0.000 2.486 39 A HA 0.754 5.080 4.320 0.010 0.000 0.300 39 A C -1.450 175.817 177.584 -0.528 0.000 1.048 39 A CA -0.532 51.147 52.037 -0.597 0.000 0.696 39 A CB 1.639 20.048 19.000 -0.986 0.000 1.278 39 A HN 0.920 nan 8.150 nan 0.000 0.405 40 V N -0.683 118.966 119.914 -0.442 0.000 3.007 40 V HA 0.931 5.056 4.120 0.010 0.000 0.311 40 V C 0.423 176.521 176.094 0.006 0.000 1.120 40 V CA -0.348 61.850 62.300 -0.170 0.000 0.980 40 V CB 1.286 32.961 31.823 -0.245 0.000 1.033 40 V HN 1.690 nan 8.190 nan 0.000 0.429 41 G N 0.996 109.882 108.800 0.143 0.000 2.340 41 G HA2 0.521 4.487 3.960 0.010 0.000 0.245 41 G HA3 0.521 4.487 3.960 0.010 0.000 0.245 41 G C 0.548 175.535 174.900 0.145 0.000 1.294 41 G CA 0.226 45.398 45.100 0.120 0.000 0.896 41 G HN 1.835 nan 8.290 nan 0.000 0.522 42 A N 1.544 124.422 122.820 0.097 0.000 2.551 42 A HA 0.772 5.097 4.320 0.010 0.000 0.252 42 A C 0.925 178.504 177.584 -0.008 0.000 1.199 42 A CA 0.874 52.983 52.037 0.119 0.000 0.972 42 A CB 0.332 19.354 19.000 0.036 0.000 1.153 42 A HN 1.633 nan 8.150 nan 0.000 0.559 43 A N 0.338 123.012 122.820 -0.243 0.000 2.475 43 A HA 0.744 5.069 4.320 0.010 0.000 0.301 43 A C -3.147 173.992 177.584 -0.742 0.000 1.059 43 A CA -1.722 50.040 52.037 -0.458 0.000 0.710 43 A CB 0.547 19.440 19.000 -0.177 0.000 1.288 43 A HN 0.015 nan 8.150 nan 0.000 0.408 44 P HA 0.118 nan 4.420 nan 0.000 0.261 44 P C -0.784 176.356 177.300 -0.267 0.000 1.173 44 P CA 0.845 63.601 63.100 -0.573 0.000 0.760 44 P CB 0.085 31.588 31.700 -0.328 0.000 0.783 45 H N 3.858 122.734 119.070 -0.324 0.000 2.865 45 H HA 0.209 4.770 4.556 0.009 0.000 0.362 45 H C -2.037 173.134 175.328 -0.261 0.000 1.114 45 H CA -1.946 53.942 56.048 -0.266 0.000 1.208 45 H CB 2.203 31.804 29.762 -0.269 0.000 1.727 45 H HN 0.148 nan 8.280 nan 0.000 0.534 46 P HA -0.113 nan 4.420 nan 0.000 0.216 46 P C 1.084 178.349 177.300 -0.058 0.000 1.150 46 P CA 1.421 64.323 63.100 -0.330 0.000 0.843 46 P CB -0.018 31.354 31.700 -0.547 0.000 0.787 47 F N -1.989 117.980 119.950 0.032 0.000 2.789 47 F HA 0.113 4.645 4.527 0.009 0.000 0.300 47 F C 1.030 176.606 175.800 -0.373 0.000 1.132 47 F CA -0.494 57.441 58.000 -0.108 0.000 1.404 47 F CB 0.119 39.132 39.000 0.021 0.000 1.114 47 F HN -0.191 nan 8.300 nan 0.000 0.584 48 L N 0.394 121.503 121.223 -0.189 0.000 2.295 48 L HA 0.258 4.604 4.340 0.010 0.000 0.285 48 L C 0.978 177.678 176.870 -0.283 0.000 1.035 48 L CA -0.630 54.004 54.840 -0.345 0.000 0.806 48 L CB 1.170 42.993 42.059 -0.393 0.000 1.214 48 L HN 0.080 nan 8.230 nan 0.000 0.426 49 H N 2.827 121.857 119.070 -0.068 0.000 2.486 49 H HA 0.131 4.693 4.556 0.010 0.000 0.287 49 H C 0.301 175.632 175.328 0.005 0.000 1.010 49 H CA 0.467 56.499 56.048 -0.028 0.000 1.324 49 H CB 0.558 30.289 29.762 -0.052 0.000 1.446 49 H HN 0.558 nan 8.280 nan 0.000 0.537 50 R N -0.379 120.184 120.500 0.105 0.000 2.855 50 R HA 0.462 4.808 4.340 0.010 0.000 0.266 50 R C -1.590 174.785 176.300 0.125 0.000 1.034 50 R CA -0.954 55.183 56.100 0.062 0.000 0.944 50 R CB 1.992 32.285 30.300 -0.011 0.000 1.219 50 R HN 0.041 nan 8.270 nan 0.000 0.474 51 Y N -2.411 117.865 120.300 -0.041 0.000 2.656 51 Y HA 0.433 4.989 4.550 0.010 0.000 0.334 51 Y C -1.633 174.294 175.900 0.044 0.000 1.179 51 Y CA -1.721 56.360 58.100 -0.031 0.000 1.050 51 Y CB 0.716 39.135 38.460 -0.067 0.000 1.308 51 Y HN 0.580 nan 8.280 nan 0.000 0.456 52 Y N 2.940 123.266 120.300 0.043 0.000 2.569 52 Y HA 0.282 4.838 4.550 0.009 0.000 0.332 52 Y C -0.512 175.363 175.900 -0.041 0.000 1.120 52 Y CA -0.567 57.507 58.100 -0.044 0.000 1.416 52 Y CB 0.739 39.168 38.460 -0.051 0.000 1.210 52 Y HN 0.696 nan 8.280 nan 0.000 0.528 53 Q N 7.279 126.926 119.800 -0.254 0.000 2.462 53 Q HA 0.278 4.624 4.340 0.010 0.000 0.247 53 Q C 0.850 176.501 176.000 -0.582 0.000 1.044 53 Q CA -0.478 55.103 55.803 -0.369 0.000 0.803 53 Q CB 1.143 29.724 28.738 -0.263 0.000 1.190 53 Q HN 0.803 nan 8.270 nan 0.000 0.507 54 R N 1.042 121.023 120.500 -0.865 0.000 2.096 54 R HA -0.182 4.164 4.340 0.010 0.000 0.235 54 R C 2.132 178.127 176.300 -0.509 0.000 1.127 54 R CA 1.396 56.868 56.100 -1.045 0.000 0.968 54 R CB 0.116 29.544 30.300 -1.455 0.000 0.861 54 R HN 0.613 nan 8.270 nan 0.000 0.440 55 Q N 0.924 120.538 119.800 -0.310 0.000 2.291 55 Q HA -0.134 4.212 4.340 0.010 0.000 0.205 55 Q C 1.562 177.513 176.000 -0.081 0.000 0.970 55 Q CA 1.412 57.136 55.803 -0.132 0.000 0.876 55 Q CB -0.063 28.620 28.738 -0.092 0.000 0.935 55 Q HN 0.419 nan 8.270 nan 0.000 0.455 56 L N 1.064 122.223 121.223 -0.107 0.000 2.592 56 L HA 0.200 4.546 4.340 0.010 0.000 0.227 56 L C 0.921 177.784 176.870 -0.012 0.000 1.127 56 L CA -0.191 54.616 54.840 -0.055 0.000 0.884 56 L CB 0.496 42.513 42.059 -0.070 0.000 1.065 56 L HN 0.009 nan 8.230 nan 0.000 0.457 57 S N -0.681 115.021 115.700 0.003 0.000 2.429 57 S HA 0.161 4.637 4.470 0.010 0.000 0.302 57 S C 1.180 175.849 174.600 0.115 0.000 1.115 57 S CA -0.401 57.851 58.200 0.087 0.000 1.095 57 S CB 1.292 64.596 63.200 0.172 0.000 0.987 57 S HN 0.289 nan 8.310 nan 0.000 0.474 58 S N 2.945 118.702 115.700 0.094 0.000 2.522 58 S HA -0.044 4.431 4.470 0.010 0.000 0.227 58 S C 1.186 175.846 174.600 0.099 0.000 0.986 58 S CA 0.854 59.105 58.200 0.084 0.000 0.929 58 S CB -0.533 62.700 63.200 0.056 0.000 0.769 58 S HN 0.815 nan 8.310 nan 0.000 0.529 59 T N -1.752 112.878 114.554 0.128 0.000 3.092 59 T HA 0.254 4.610 4.350 0.010 0.000 0.258 59 T C 0.012 174.812 174.700 0.166 0.000 1.031 59 T CA -0.590 61.581 62.100 0.119 0.000 0.925 59 T CB -0.622 68.308 68.868 0.103 0.000 1.036 59 T HN 0.427 nan 8.240 nan 0.000 0.544 60 Y N 3.062 123.412 120.300 0.084 0.000 2.377 60 Y HA 0.467 5.022 4.550 0.009 0.000 0.330 60 Y C 0.084 176.025 175.900 0.068 0.000 1.108 60 Y CA -1.278 56.882 58.100 0.100 0.000 1.308 60 Y CB 0.450 38.961 38.460 0.084 0.000 1.216 60 Y HN 0.012 nan 8.280 nan 0.000 0.518 61 R N 4.896 125.020 120.500 -0.627 0.000 2.476 61 R HA 0.171 4.517 4.340 0.010 0.000 0.305 61 R C -1.348 174.463 176.300 -0.815 0.000 0.965 61 R CA -1.020 54.740 56.100 -0.567 0.000 0.867 61 R CB 1.171 31.338 30.300 -0.222 0.000 1.176 61 R HN 0.679 nan 8.270 nan 0.000 0.447 62 D N 2.881 122.883 120.400 -0.663 0.000 2.350 62 D HA 0.055 4.701 4.640 0.010 0.000 0.249 62 D C 0.605 176.823 176.300 -0.138 0.000 1.119 62 D CA 0.042 53.842 54.000 -0.333 0.000 0.886 62 D CB 1.277 42.020 40.800 -0.095 0.000 1.195 62 D HN 0.467 nan 8.370 nan 0.000 0.437 63 L N 3.167 124.362 121.223 -0.046 0.000 2.607 63 L HA 0.187 4.533 4.340 0.010 0.000 0.228 63 L C 1.067 177.948 176.870 0.018 0.000 1.123 63 L CA -0.098 54.739 54.840 -0.006 0.000 0.890 63 L CB 0.000 42.074 42.059 0.024 0.000 1.103 63 L HN 0.474 nan 8.230 nan 0.000 0.468 64 R N 0.133 120.650 120.500 0.028 0.000 3.741 64 R HA -0.223 4.123 4.340 0.010 0.000 0.292 64 R C 0.020 176.345 176.300 0.043 0.000 1.176 64 R CA 0.843 56.965 56.100 0.036 0.000 0.794 64 R CB -1.475 28.838 30.300 0.022 0.000 1.213 64 R HN 0.178 nan 8.270 nan 0.000 0.494 65 K N -0.327 120.106 120.400 0.055 0.000 2.378 65 K HA 0.522 4.848 4.320 0.010 0.000 0.252 65 K C 0.152 176.799 176.600 0.077 0.000 0.931 65 K CA -0.130 56.192 56.287 0.058 0.000 0.794 65 K CB 1.695 34.227 32.500 0.054 0.000 1.181 65 K HN 0.150 nan 8.250 nan 0.000 0.425 66 G N 1.312 110.155 108.800 0.072 0.000 2.507 66 G HA2 0.489 4.455 3.960 0.010 0.000 0.271 66 G HA3 0.489 4.455 3.960 0.010 0.000 0.271 66 G C -1.233 173.730 174.900 0.105 0.000 1.189 66 G CA -0.411 44.742 45.100 0.089 0.000 0.859 66 G HN 0.435 nan 8.290 nan 0.000 0.542 67 V N 1.050 121.050 119.914 0.144 0.000 3.087 67 V HA 0.786 4.911 4.120 0.010 0.000 0.306 67 V C -1.950 174.249 176.094 0.176 0.000 1.187 67 V CA -0.806 61.583 62.300 0.149 0.000 0.999 67 V CB 2.257 34.193 31.823 0.189 0.000 1.049 67 V HN 1.044 nan 8.190 nan 0.000 0.431 68 Y N 4.100 124.308 120.300 -0.155 0.000 2.390 68 Y HA 0.747 5.303 4.550 0.009 0.000 0.324 68 Y C -1.993 173.520 175.900 -0.646 0.000 1.151 68 Y CA -0.790 57.089 58.100 -0.369 0.000 1.053 68 Y CB 1.768 40.097 38.460 -0.219 0.000 1.277 68 Y HN 0.403 nan 8.280 nan 0.000 0.432 69 V N 8.172 127.081 119.914 -1.675 0.000 2.407 69 V HA 0.549 4.675 4.120 0.010 0.000 0.291 69 V C -2.526 172.599 176.094 -1.615 0.000 1.018 69 V CA -1.719 59.536 62.300 -1.742 0.000 0.842 69 V CB 1.920 32.702 31.823 -1.735 0.000 0.996 69 V HN 0.668 nan 8.190 nan 0.000 0.426 70 P HA 0.442 nan 4.420 nan 0.000 0.298 70 P C -1.317 175.647 177.300 -0.559 0.000 1.365 70 P CA -0.415 62.281 63.100 -0.673 0.000 0.835 70 P CB 0.579 32.059 31.700 -0.365 0.000 0.948 71 Y N 0.387 120.592 120.300 -0.159 0.000 2.392 71 Y HA 0.194 4.749 4.550 0.009 0.000 0.323 71 Y C 2.446 178.343 175.900 -0.004 0.000 1.291 71 Y CA -0.158 57.915 58.100 -0.045 0.000 1.345 71 Y CB -0.312 38.174 38.460 0.043 0.000 1.320 71 Y HN 0.231 nan 8.280 nan 0.000 0.518 72 T N -0.310 114.361 114.554 0.194 0.000 2.653 72 T HA -0.234 4.122 4.350 0.010 0.000 0.268 72 T C 0.227 174.994 174.700 0.112 0.000 1.035 72 T CA 1.594 63.758 62.100 0.106 0.000 1.154 72 T CB -0.247 68.665 68.868 0.074 0.000 0.862 72 T HN 0.491 nan 8.240 nan 0.000 0.441 73 Q N -0.413 119.480 119.800 0.155 0.000 2.292 73 Q HA 0.516 4.862 4.340 0.010 0.000 0.270 73 Q C -0.282 175.855 176.000 0.230 0.000 1.024 73 Q CA -0.379 55.514 55.803 0.150 0.000 0.768 73 Q CB 2.246 31.048 28.738 0.106 0.000 1.250 73 Q HN 0.524 nan 8.270 nan 0.000 0.447 74 G N 2.385 111.326 108.800 0.235 0.000 2.719 74 G HA2 -0.136 3.830 3.960 0.010 0.000 0.686 74 G HA3 -0.136 3.830 3.960 0.010 0.000 0.686 74 G C -1.240 173.865 174.900 0.343 0.000 1.201 74 G CA -0.578 44.716 45.100 0.324 0.000 0.768 74 G HN 0.585 nan 8.290 nan 0.000 0.629 75 K N 0.084 120.633 120.400 0.249 0.000 2.551 75 K HA 0.794 5.119 4.320 0.010 0.000 0.269 75 K C -0.476 176.129 176.600 0.008 0.000 0.949 75 K CA -1.185 55.108 56.287 0.010 0.000 0.849 75 K CB 2.132 34.645 32.500 0.021 0.000 1.411 75 K HN 1.394 nan 8.250 nan 0.000 0.432 76 W N 0.953 122.148 121.300 -0.176 0.000 3.083 76 W HA 0.549 5.215 4.660 0.010 0.000 0.333 76 W C -1.354 175.149 176.519 -0.025 0.000 1.217 76 W CA -0.748 56.487 57.345 -0.183 0.000 1.170 76 W CB 1.174 30.344 29.460 -0.483 0.000 1.437 76 W HN 0.890 nan 8.180 nan 0.000 0.557 77 E N 1.278 121.734 120.200 0.426 0.000 2.343 77 E HA 0.853 5.209 4.350 0.010 0.000 0.270 77 E C -0.577 176.274 176.600 0.419 0.000 0.895 77 E CA -0.874 55.759 56.400 0.389 0.000 0.767 77 E CB 2.640 32.450 29.700 0.183 0.000 1.248 77 E HN 0.765 nan 8.360 nan 0.000 0.440 78 G N 0.925 109.945 108.800 0.367 0.000 2.561 78 G HA2 0.344 4.309 3.960 0.010 0.000 0.310 78 G HA3 0.344 4.309 3.960 0.010 0.000 0.310 78 G C -1.553 173.461 174.900 0.190 0.000 1.292 78 G CA -0.839 44.405 45.100 0.239 0.000 0.811 78 G HN 0.511 nan 8.290 nan 0.000 0.482 79 E N -0.166 120.122 120.200 0.147 0.000 2.171 79 E HA 0.526 4.882 4.350 0.010 0.000 0.271 79 E C -0.508 176.188 176.600 0.161 0.000 0.916 79 E CA -0.518 55.966 56.400 0.140 0.000 0.774 79 E CB 2.589 32.363 29.700 0.123 0.000 1.128 79 E HN 0.284 nan 8.360 nan 0.000 0.403 80 L N 2.000 123.314 121.223 0.153 0.000 2.395 80 L HA 0.634 4.980 4.340 0.010 0.000 0.269 80 L C 0.637 177.606 176.870 0.166 0.000 1.133 80 L CA 0.010 54.942 54.840 0.153 0.000 0.812 80 L CB 0.979 43.113 42.059 0.124 0.000 1.125 80 L HN 0.691 nan 8.230 nan 0.000 0.452 81 G N 0.122 109.032 108.800 0.184 0.000 2.600 81 G HA2 0.597 4.563 3.960 0.010 0.000 0.293 81 G HA3 0.597 4.563 3.960 0.010 0.000 0.293 81 G C -1.385 173.603 174.900 0.146 0.000 1.408 81 G CA -0.359 44.831 45.100 0.151 0.000 0.782 81 G HN 0.510 nan 8.290 nan 0.000 0.482 82 T N -1.339 113.254 114.554 0.065 0.000 2.861 82 T HA 0.760 5.116 4.350 0.010 0.000 0.287 82 T C -1.503 173.287 174.700 0.150 0.000 1.003 82 T CA -0.753 61.412 62.100 0.108 0.000 0.977 82 T CB 2.823 71.721 68.868 0.050 0.000 0.996 82 T HN 0.507 nan 8.240 nan 0.000 0.448 83 D N 0.870 121.387 120.400 0.195 0.000 2.596 83 D HA 0.363 5.009 4.640 0.010 0.000 0.262 83 D C -0.689 175.703 176.300 0.153 0.000 1.210 83 D CA -0.721 53.403 54.000 0.206 0.000 0.873 83 D CB 2.254 43.236 40.800 0.303 0.000 1.408 83 D HN 0.599 nan 8.370 nan 0.000 0.441 84 L N 1.322 122.621 121.223 0.128 0.000 2.418 84 L HA 0.333 4.678 4.340 0.010 0.000 0.274 84 L C -0.165 176.768 176.870 0.106 0.000 1.135 84 L CA -0.368 54.531 54.840 0.100 0.000 0.870 84 L CB 0.781 42.885 42.059 0.075 0.000 1.154 84 L HN 0.036 nan 8.230 nan 0.000 0.462 85 V N 2.462 122.451 119.914 0.124 0.000 2.680 85 V HA 0.560 4.685 4.120 0.010 0.000 0.309 85 V C -0.114 176.049 176.094 0.114 0.000 1.052 85 V CA -0.462 61.916 62.300 0.128 0.000 0.908 85 V CB 1.916 33.856 31.823 0.195 0.000 1.001 85 V HN 0.778 nan 8.190 nan 0.000 0.431 86 S N 2.931 118.668 115.700 0.061 0.000 2.569 86 S HA 0.790 5.266 4.470 0.010 0.000 0.280 86 S C -1.100 173.509 174.600 0.015 0.000 1.111 86 S CA -0.512 57.718 58.200 0.050 0.000 0.887 86 S CB 1.477 64.694 63.200 0.028 0.000 1.095 86 S HN 0.552 nan 8.310 nan 0.000 0.476 87 I N 4.278 124.864 120.570 0.027 0.000 2.390 87 I HA 0.341 4.517 4.170 0.010 0.000 0.283 87 I C -1.883 174.231 176.117 -0.006 0.000 1.016 87 I CA -2.089 59.217 61.300 0.009 0.000 1.151 87 I CB 1.795 39.814 38.000 0.031 0.000 1.293 87 I HN 0.434 nan 8.210 nan 0.000 0.458 88 P HA -0.187 nan 4.420 nan 0.000 0.215 88 P C 0.687 177.836 177.300 -0.252 0.000 1.157 88 P CA 1.548 64.544 63.100 -0.173 0.000 0.874 88 P CB 0.064 31.617 31.700 -0.245 0.000 0.790 89 H N -1.082 118.009 119.070 0.036 0.000 2.655 89 H HA 0.449 5.011 4.556 0.010 0.000 0.309 89 H C 1.089 176.443 175.328 0.045 0.000 1.180 89 H CA 0.164 56.236 56.048 0.039 0.000 1.087 89 H CB -0.332 29.454 29.762 0.039 0.000 1.494 89 H HN 0.128 nan 8.280 nan 0.000 0.515 90 G N 0.925 109.786 108.800 0.101 0.000 3.257 90 G HA2 0.307 4.273 3.960 0.010 0.000 0.205 90 G HA3 0.307 4.273 3.960 0.010 0.000 0.205 90 G C -2.539 172.407 174.900 0.076 0.000 1.234 90 G CA -1.224 43.935 45.100 0.097 0.000 0.918 90 G HN -0.048 nan 8.290 nan 0.000 0.602 91 P HA 0.155 nan 4.420 nan 0.000 0.271 91 P C -0.744 176.576 177.300 0.033 0.000 1.218 91 P CA -0.165 62.967 63.100 0.052 0.000 0.780 91 P CB 0.749 32.473 31.700 0.041 0.000 0.901 92 N N 0.617 119.333 118.700 0.027 0.000 3.254 92 N HA 0.212 4.958 4.740 0.010 0.000 0.308 92 N C -0.243 175.274 175.510 0.011 0.000 1.281 92 N CA -0.110 52.949 53.050 0.016 0.000 1.212 92 N CB -0.454 38.043 38.487 0.017 0.000 1.478 92 N HN 0.225 nan 8.380 nan 0.000 0.548 93 V N -2.988 116.930 119.914 0.007 0.000 3.078 93 V HA 0.687 4.812 4.120 0.010 0.000 0.311 93 V C -0.132 175.963 176.094 0.001 0.000 1.138 93 V CA -0.850 61.447 62.300 -0.005 0.000 1.007 93 V CB 2.148 33.953 31.823 -0.030 0.000 1.045 93 V HN -0.021 nan 8.190 nan 0.000 0.432 94 T N 2.686 117.238 114.554 -0.004 0.000 2.824 94 T HA 0.756 5.112 4.350 0.010 0.000 0.282 94 T C -0.372 174.323 174.700 -0.008 0.000 0.993 94 T CA -0.465 61.641 62.100 0.010 0.000 0.967 94 T CB 1.390 70.268 68.868 0.017 0.000 0.960 94 T HN 1.434 nan 8.240 nan 0.000 0.441 95 V N 1.147 121.064 119.914 0.005 0.000 2.735 95 V HA 0.685 4.811 4.120 0.010 0.000 0.310 95 V C -0.213 175.894 176.094 0.022 0.000 1.061 95 V CA -1.537 60.743 62.300 -0.032 0.000 0.913 95 V CB 1.806 33.545 31.823 -0.141 0.000 1.005 95 V HN 0.837 nan 8.190 nan 0.000 0.428 96 R N 2.432 122.936 120.500 0.007 0.000 2.248 96 R HA 0.711 5.057 4.340 0.010 0.000 0.328 96 R C -0.134 176.197 176.300 0.052 0.000 1.067 96 R CA 0.542 56.667 56.100 0.043 0.000 0.924 96 R CB 0.542 30.857 30.300 0.025 0.000 1.013 96 R HN 1.205 nan 8.270 nan 0.000 0.454 97 A N 4.245 127.143 122.820 0.130 0.000 2.469 97 A HA 0.419 4.745 4.320 0.010 0.000 0.299 97 A C -1.049 176.675 177.584 0.232 0.000 1.098 97 A CA -1.068 51.079 52.037 0.184 0.000 0.737 97 A CB 1.284 20.480 19.000 0.327 0.000 1.312 97 A HN 0.767 nan 8.150 nan 0.000 0.414 98 N N 0.544 119.383 118.700 0.231 0.000 2.483 98 N HA 0.325 5.071 4.740 0.010 0.000 0.264 98 N C -0.949 174.741 175.510 0.300 0.000 1.197 98 N CA 0.696 53.881 53.050 0.224 0.000 0.927 98 N CB 0.622 39.219 38.487 0.183 0.000 1.065 98 N HN 0.516 nan 8.380 nan 0.000 0.461 99 I N 1.035 121.726 120.570 0.201 0.000 2.466 99 I HA 0.308 4.483 4.170 0.010 0.000 0.289 99 I C -0.246 175.903 176.117 0.052 0.000 1.026 99 I CA -0.923 60.408 61.300 0.051 0.000 1.078 99 I CB 1.874 39.874 38.000 -0.001 0.000 1.249 99 I HN 0.389 nan 8.210 nan 0.000 0.429 100 A N 5.365 128.150 122.820 -0.058 0.000 2.294 100 A HA 0.744 5.070 4.320 0.010 0.000 0.316 100 A C 0.263 177.764 177.584 -0.138 0.000 1.359 100 A CA -0.454 51.569 52.037 -0.025 0.000 0.956 100 A CB 0.364 19.387 19.000 0.039 0.000 1.155 100 A HN 0.781 nan 8.150 nan 0.000 0.544 101 A N 4.082 126.915 122.820 0.020 0.000 2.437 101 A HA 0.504 4.830 4.320 0.010 0.000 0.303 101 A C 0.171 177.753 177.584 -0.004 0.000 1.324 101 A CA -0.283 51.778 52.037 0.040 0.000 0.983 101 A CB -0.647 18.408 19.000 0.093 0.000 1.142 101 A HN 0.772 nan 8.150 nan 0.000 0.541 102 I N 3.186 123.705 120.570 -0.084 0.000 2.662 102 I HA 0.002 4.178 4.170 0.010 0.000 0.285 102 I C 1.619 177.782 176.117 0.076 0.000 1.161 102 I CA 0.643 61.926 61.300 -0.028 0.000 1.415 102 I CB 0.870 38.816 38.000 -0.091 0.000 1.385 102 I HN 0.822 nan 8.210 nan 0.000 0.552 103 T N 1.139 115.756 114.554 0.106 0.000 3.000 103 T HA 0.289 4.645 4.350 0.010 0.000 0.248 103 T C 0.518 175.282 174.700 0.106 0.000 1.034 103 T CA -0.111 62.037 62.100 0.080 0.000 1.060 103 T CB 0.364 69.270 68.868 0.063 0.000 0.983 103 T HN 0.550 nan 8.240 nan 0.000 0.482 104 E N 0.805 121.094 120.200 0.149 0.000 2.343 104 E HA 0.556 4.912 4.350 0.010 0.000 0.278 104 E C -1.503 175.217 176.600 0.201 0.000 0.910 104 E CA -0.624 55.871 56.400 0.159 0.000 0.757 104 E CB 2.484 32.246 29.700 0.102 0.000 1.218 104 E HN 0.411 nan 8.360 nan 0.000 0.435 105 S N 1.399 117.229 115.700 0.216 0.000 2.618 105 S HA 0.619 5.095 4.470 0.010 0.000 0.277 105 S C -1.444 173.280 174.600 0.207 0.000 1.138 105 S CA -0.981 57.344 58.200 0.209 0.000 0.844 105 S CB 2.187 65.473 63.200 0.143 0.000 1.127 105 S HN 0.443 nan 8.310 nan 0.000 0.474 106 D N 0.160 120.681 120.400 0.201 0.000 2.575 106 D HA 0.416 5.062 4.640 0.010 0.000 0.250 106 D C -0.929 175.508 176.300 0.228 0.000 1.279 106 D CA -0.360 53.752 54.000 0.187 0.000 0.925 106 D CB 0.680 41.559 40.800 0.131 0.000 1.261 106 D HN 0.702 nan 8.370 nan 0.000 0.567 107 K N 2.087 122.635 120.400 0.247 0.000 3.035 107 K HA -0.250 4.075 4.320 0.010 0.000 0.262 107 K C 0.101 176.876 176.600 0.292 0.000 1.024 107 K CA 0.660 57.100 56.287 0.256 0.000 0.748 107 K CB -1.273 31.345 32.500 0.196 0.000 1.247 107 K HN 0.461 nan 8.250 nan 0.000 0.482 108 F N 0.055 120.067 119.950 0.103 0.000 2.390 108 F HA 0.287 4.819 4.527 0.009 0.000 0.281 108 F C 0.578 176.399 175.800 0.034 0.000 1.016 108 F CA -0.001 58.021 58.000 0.037 0.000 1.286 108 F CB 0.331 39.280 39.000 -0.085 0.000 1.134 108 F HN -0.046 nan 8.300 nan 0.000 0.597 109 F N 2.119 122.041 119.950 -0.046 0.000 2.471 109 F HA 0.279 4.812 4.527 0.010 0.000 0.353 109 F C 0.022 175.706 175.800 -0.194 0.000 1.113 109 F CA -0.312 57.462 58.000 -0.377 0.000 1.262 109 F CB 0.287 39.086 39.000 -0.335 0.000 1.146 109 F HN -0.254 nan 8.300 nan 0.000 0.578 110 I N 2.555 122.917 120.570 -0.347 0.000 2.412 110 I HA 0.124 4.300 4.170 0.010 0.000 0.296 110 I C 0.218 175.947 176.117 -0.647 0.000 0.987 110 I CA -0.624 60.432 61.300 -0.405 0.000 1.180 110 I CB 1.227 39.069 38.000 -0.263 0.000 1.340 110 I HN 0.581 nan 8.210 nan 0.000 0.455 111 N N 4.737 122.810 118.700 -1.045 0.000 2.434 111 N HA 0.008 4.754 4.740 0.010 0.000 0.268 111 N C 0.872 176.124 175.510 -0.430 0.000 1.256 111 N CA 0.913 53.393 53.050 -0.950 0.000 0.914 111 N CB 0.452 38.312 38.487 -1.045 0.000 1.088 111 N HN 1.016 nan 8.380 nan 0.000 0.478 112 G N 2.342 110.971 108.800 -0.285 0.000 2.176 112 G HA2 -0.315 3.651 3.960 0.010 0.000 0.252 112 G HA3 -0.315 3.651 3.960 0.010 0.000 0.252 112 G C 0.879 175.691 174.900 -0.147 0.000 1.024 112 G CA 0.614 45.635 45.100 -0.131 0.000 0.755 112 G HN 0.751 nan 8.290 nan 0.000 0.507 113 S N -0.485 115.044 115.700 -0.284 0.000 2.436 113 S HA 0.014 4.490 4.470 0.010 0.000 0.228 113 S C 1.447 175.932 174.600 -0.191 0.000 1.014 113 S CA 1.268 59.297 58.200 -0.284 0.000 0.950 113 S CB -0.161 62.604 63.200 -0.725 0.000 0.784 113 S HN 1.654 nan 8.310 nan 0.000 0.504 114 N N 0.369 118.912 118.700 -0.262 0.000 2.909 114 N HA -0.124 4.622 4.740 0.010 0.000 0.242 114 N C -0.351 174.880 175.510 -0.464 0.000 0.975 114 N CA 1.514 54.417 53.050 -0.245 0.000 0.921 114 N CB -1.827 36.588 38.487 -0.120 0.000 1.112 114 N HN 0.891 nan 8.380 nan 0.000 0.581 115 W N -0.502 120.557 121.300 -0.403 0.000 2.627 115 W HA 0.697 5.362 4.660 0.009 0.000 0.339 115 W C 0.137 176.554 176.519 -0.170 0.000 1.058 115 W CA -0.628 56.498 57.345 -0.365 0.000 1.223 115 W CB 0.698 30.013 29.460 -0.242 0.000 1.389 115 W HN -0.078 nan 8.180 nan 0.000 0.541 116 E N 1.611 121.940 120.200 0.215 0.000 2.539 116 E HA 0.317 4.672 4.350 0.010 0.000 0.215 116 E C 0.644 177.448 176.600 0.341 0.000 0.965 116 E CA 0.145 56.592 56.400 0.079 0.000 1.019 116 E CB 1.419 31.108 29.700 -0.020 0.000 1.059 116 E HN 0.633 nan 8.360 nan 0.000 0.496 117 G N -0.011 109.098 108.800 0.516 0.000 2.645 117 G HA2 0.630 4.596 3.960 0.010 0.000 0.292 117 G HA3 0.630 4.596 3.960 0.010 0.000 0.292 117 G C -1.739 173.311 174.900 0.250 0.000 1.415 117 G CA -0.715 44.609 45.100 0.374 0.000 0.785 117 G HN 0.054 nan 8.290 nan 0.000 0.483 118 I N -0.511 120.161 120.570 0.170 0.000 2.582 118 I HA 0.694 4.870 4.170 0.010 0.000 0.292 118 I C -1.553 174.703 176.117 0.231 0.000 1.066 118 I CA -1.218 60.146 61.300 0.106 0.000 1.053 118 I CB 2.175 40.320 38.000 0.242 0.000 1.241 118 I HN 0.419 nan 8.210 nan 0.000 0.421 119 L N 7.701 129.002 121.223 0.131 0.000 2.337 119 L HA 0.634 4.979 4.340 0.010 0.000 0.269 119 L C 0.041 176.938 176.870 0.045 0.000 1.018 119 L CA -0.069 54.836 54.840 0.109 0.000 0.876 119 L CB 0.974 42.947 42.059 -0.144 0.000 1.236 119 L HN 0.664 nan 8.230 nan 0.000 0.436 120 G N 4.826 113.713 108.800 0.144 0.000 2.367 120 G HA2 0.323 4.289 3.960 0.010 0.000 0.280 120 G HA3 0.323 4.289 3.960 0.010 0.000 0.280 120 G C 0.418 175.347 174.900 0.048 0.000 1.175 120 G CA -0.305 44.861 45.100 0.111 0.000 1.001 120 G HN 0.711 nan 8.290 nan 0.000 0.437 121 L N 2.087 123.297 121.223 -0.020 0.000 2.667 121 L HA 0.276 4.622 4.340 0.010 0.000 0.232 121 L C 1.824 178.702 176.870 0.012 0.000 1.138 121 L CA -0.210 54.581 54.840 -0.081 0.000 0.921 121 L CB -0.001 41.833 42.059 -0.375 0.000 1.180 121 L HN 0.601 nan 8.230 nan 0.000 0.487 122 A N -0.875 121.921 122.820 -0.040 0.000 2.275 122 A HA 0.401 4.727 4.320 0.010 0.000 0.282 122 A C -0.685 176.682 177.584 -0.361 0.000 1.275 122 A CA -0.111 51.723 52.037 -0.338 0.000 0.842 122 A CB 0.051 18.914 19.000 -0.228 0.000 1.280 122 A HN 0.112 nan 8.150 nan 0.000 0.508 123 Y N -1.675 118.508 120.300 -0.194 0.000 2.316 123 Y HA 0.422 4.978 4.550 0.009 0.000 0.324 123 Y C 1.614 177.496 175.900 -0.030 0.000 1.267 123 Y CA 0.222 58.279 58.100 -0.071 0.000 1.311 123 Y CB 0.960 39.385 38.460 -0.059 0.000 1.267 123 Y HN 0.658 nan 8.280 nan 0.000 0.516 124 A N 0.703 123.630 122.820 0.178 0.000 2.024 124 A HA -0.187 4.138 4.320 0.010 0.000 0.220 124 A C 1.855 179.487 177.584 0.079 0.000 1.164 124 A CA 1.615 53.714 52.037 0.104 0.000 0.643 124 A CB -0.508 18.550 19.000 0.097 0.000 0.806 124 A HN 0.898 nan 8.150 nan 0.000 0.451 125 E N -0.410 119.854 120.200 0.106 0.000 2.267 125 E HA -0.195 4.161 4.350 0.010 0.000 0.197 125 E C 1.444 178.090 176.600 0.077 0.000 0.998 125 E CA 1.585 58.040 56.400 0.092 0.000 0.830 125 E CB -0.281 29.494 29.700 0.125 0.000 0.751 125 E HN 0.975 nan 8.360 nan 0.000 0.491 126 I N -3.404 117.177 120.570 0.017 0.000 4.081 126 I HA 0.345 4.520 4.170 0.010 0.000 0.333 126 I C 0.604 176.661 176.117 -0.100 0.000 1.413 126 I CA -0.537 60.711 61.300 -0.087 0.000 1.110 126 I CB 0.652 38.442 38.000 -0.351 0.000 1.082 126 I HN -0.276 nan 8.210 nan 0.000 0.402 127 A N 2.012 124.809 122.820 -0.039 0.000 2.425 127 A HA 0.566 4.892 4.320 0.010 0.000 0.249 127 A C 0.171 177.727 177.584 -0.046 0.000 1.084 127 A CA -0.309 51.714 52.037 -0.024 0.000 0.781 127 A CB 0.368 19.385 19.000 0.029 0.000 1.019 127 A HN 0.304 nan 8.150 nan 0.000 0.490 128 R N 2.086 122.540 120.500 -0.078 0.000 2.428 128 R HA 0.345 4.691 4.340 0.010 0.000 0.294 128 R C -2.166 174.117 176.300 -0.028 0.000 1.000 128 R CA -1.990 54.047 56.100 -0.105 0.000 0.960 128 R CB 0.798 30.945 30.300 -0.255 0.000 1.076 128 R HN 0.463 nan 8.270 nan 0.000 0.475 129 P HA -0.002 nan 4.420 nan 0.000 0.231 129 P C -0.702 176.589 177.300 -0.015 0.000 1.168 129 P CA 0.790 63.876 63.100 -0.023 0.000 0.779 129 P CB 0.395 32.100 31.700 0.009 0.000 0.844 130 D N -2.562 117.838 120.400 0.001 0.000 2.677 130 D HA 0.090 4.736 4.640 0.010 0.000 0.298 130 D C -0.276 176.035 176.300 0.018 0.000 1.250 130 D CA -0.719 53.285 54.000 0.007 0.000 0.888 130 D CB -0.317 40.490 40.800 0.012 0.000 1.397 130 D HN -0.244 nan 8.370 nan 0.000 0.461 131 D N -1.186 119.227 120.400 0.022 0.000 2.378 131 D HA -0.099 4.547 4.640 0.010 0.000 0.222 131 D C 1.372 177.694 176.300 0.036 0.000 0.980 131 D CA 0.919 54.939 54.000 0.033 0.000 0.907 131 D CB -0.153 40.667 40.800 0.033 0.000 0.899 131 D HN 0.263 nan 8.370 nan 0.000 0.527 132 S N -0.475 115.244 115.700 0.031 0.000 2.522 132 S HA -0.038 4.438 4.470 0.010 0.000 0.227 132 S C 0.754 175.378 174.600 0.040 0.000 0.986 132 S CA -0.530 57.689 58.200 0.031 0.000 0.929 132 S CB -0.459 62.755 63.200 0.025 0.000 0.769 132 S HN 0.283 nan 8.310 nan 0.000 0.529 133 L N 2.906 124.158 121.223 0.048 0.000 2.295 133 L HA 0.402 4.748 4.340 0.010 0.000 0.288 133 L C 0.090 177.005 176.870 0.074 0.000 1.079 133 L CA -0.167 54.711 54.840 0.063 0.000 0.830 133 L CB 0.414 42.517 42.059 0.073 0.000 1.200 133 L HN 0.209 nan 8.230 nan 0.000 0.438 134 E N 6.574 126.816 120.200 0.070 0.000 2.493 134 E HA 0.084 4.440 4.350 0.010 0.000 0.255 134 E C -2.141 174.518 176.600 0.099 0.000 0.999 134 E CA -1.429 55.012 56.400 0.068 0.000 0.934 134 E CB 0.564 30.290 29.700 0.042 0.000 0.940 134 E HN 0.436 nan 8.360 nan 0.000 0.473 135 P HA -0.031 nan 4.420 nan 0.000 0.274 135 P C 0.006 177.389 177.300 0.138 0.000 1.246 135 P CA -0.202 62.983 63.100 0.142 0.000 0.795 135 P CB 0.426 32.196 31.700 0.116 0.000 1.006 136 F N 1.422 121.386 119.950 0.023 0.000 2.065 136 F HA -0.234 4.299 4.527 0.010 0.000 0.298 136 F C 2.001 177.773 175.800 -0.047 0.000 1.112 136 F CA 1.587 59.543 58.000 -0.073 0.000 1.212 136 F CB -0.818 38.017 39.000 -0.275 0.000 0.975 136 F HN 0.187 nan 8.300 nan 0.000 0.476 137 F N 1.357 121.205 119.950 -0.171 0.000 2.171 137 F HA -0.157 4.375 4.527 0.010 0.000 0.300 137 F C 1.983 177.661 175.800 -0.204 0.000 1.090 137 F CA 2.091 59.945 58.000 -0.244 0.000 1.293 137 F CB -0.679 38.276 39.000 -0.076 0.000 1.013 137 F HN 0.018 nan 8.300 nan 0.000 0.486 138 D N -0.986 119.414 120.400 0.001 0.000 2.144 138 D HA -0.160 4.486 4.640 0.010 0.000 0.199 138 D C 2.382 178.589 176.300 -0.156 0.000 0.984 138 D CA 1.616 55.599 54.000 -0.027 0.000 0.834 138 D CB -0.225 40.604 40.800 0.048 0.000 0.955 138 D HN 0.147 nan 8.370 nan 0.000 0.465 139 S N 0.074 115.644 115.700 -0.217 0.000 2.383 139 S HA -0.092 4.384 4.470 0.010 0.000 0.227 139 S C 1.809 176.183 174.600 -0.377 0.000 1.026 139 S CA 0.314 58.365 58.200 -0.248 0.000 0.981 139 S CB -0.213 62.861 63.200 -0.210 0.000 0.818 139 S HN 0.205 nan 8.310 nan 0.000 0.472 140 L N 1.678 122.527 121.223 -0.625 0.000 2.056 140 L HA -0.008 4.338 4.340 0.010 0.000 0.207 140 L C 2.126 178.699 176.870 -0.496 0.000 1.078 140 L CA 1.440 55.879 54.840 -0.669 0.000 0.749 140 L CB -0.437 41.028 42.059 -0.991 0.000 0.901 140 L HN 0.099 nan 8.230 nan 0.000 0.433 141 V N -0.226 119.385 119.914 -0.504 0.000 2.358 141 V HA -0.235 3.891 4.120 0.010 0.000 0.246 141 V C 2.691 178.663 176.094 -0.204 0.000 1.047 141 V CA 1.769 63.874 62.300 -0.326 0.000 1.035 141 V CB -0.681 31.000 31.823 -0.238 0.000 0.658 141 V HN 0.428 nan 8.190 nan 0.000 0.452 142 K N -0.318 119.972 120.400 -0.184 0.000 2.097 142 K HA -0.158 4.168 4.320 0.010 0.000 0.205 142 K C 2.137 178.645 176.600 -0.152 0.000 1.050 142 K CA 1.493 57.701 56.287 -0.131 0.000 0.938 142 K CB 0.005 32.446 32.500 -0.100 0.000 0.718 142 K HN 0.510 nan 8.250 nan 0.000 0.442 143 Q N -0.376 119.313 119.800 -0.187 0.000 2.402 143 Q HA -0.015 4.331 4.340 0.010 0.000 0.206 143 Q C 0.663 176.533 176.000 -0.217 0.000 0.919 143 Q CA 0.615 56.312 55.803 -0.177 0.000 0.923 143 Q CB 0.850 29.492 28.738 -0.160 0.000 1.048 143 Q HN 0.319 nan 8.270 nan 0.000 0.515 144 T N -4.188 110.217 114.554 -0.247 0.000 2.724 144 T HA 0.277 4.633 4.350 0.010 0.000 0.274 144 T C 0.006 174.522 174.700 -0.306 0.000 0.984 144 T CA -0.729 61.209 62.100 -0.269 0.000 1.024 144 T CB 0.765 69.528 68.868 -0.175 0.000 1.320 144 T HN 0.058 nan 8.240 nan 0.000 0.555 145 H N -1.179 117.857 119.070 -0.058 0.000 2.517 145 H HA 0.468 5.029 4.556 0.010 0.000 0.282 145 H C 0.078 175.385 175.328 -0.035 0.000 1.023 145 H CA -0.380 55.645 56.048 -0.038 0.000 1.169 145 H CB 0.194 29.944 29.762 -0.021 0.000 1.454 145 H HN 0.203 nan 8.280 nan 0.000 0.556 146 V N 3.594 123.514 119.914 0.010 0.000 2.485 146 V HA 0.028 4.154 4.120 0.010 0.000 0.287 146 V C -1.821 174.272 176.094 -0.002 0.000 1.022 146 V CA -1.467 60.827 62.300 -0.010 0.000 1.067 146 V CB 0.519 32.282 31.823 -0.099 0.000 0.967 146 V HN 0.204 nan 8.190 nan 0.000 0.479 147 P HA 0.031 nan 4.420 nan 0.000 0.267 147 P C -0.051 177.346 177.300 0.161 0.000 1.200 147 P CA -0.216 62.944 63.100 0.100 0.000 0.772 147 P CB 0.299 32.067 31.700 0.115 0.000 0.855 148 N N 2.882 121.691 118.700 0.181 0.000 2.892 148 N HA 0.174 4.920 4.740 0.010 0.000 0.300 148 N C -1.038 174.694 175.510 0.370 0.000 1.211 148 N CA 0.465 53.711 53.050 0.328 0.000 1.158 148 N CB -1.181 37.453 38.487 0.245 0.000 1.455 148 N HN 0.327 nan 8.380 nan 0.000 0.524 149 L N 2.545 124.052 121.223 0.474 0.000 2.592 149 L HA 0.479 4.824 4.340 0.010 0.000 0.258 149 L C -1.723 175.353 176.870 0.343 0.000 0.926 149 L CA -0.906 54.087 54.840 0.255 0.000 0.885 149 L CB 0.972 43.124 42.059 0.155 0.000 1.380 149 L HN 0.224 nan 8.230 nan 0.000 0.415 150 F N 1.804 121.736 119.950 -0.030 0.000 2.613 150 F HA 0.910 5.442 4.527 0.009 0.000 0.310 150 F C -1.088 174.671 175.800 -0.068 0.000 1.085 150 F CA -0.599 57.363 58.000 -0.063 0.000 0.945 150 F CB 1.963 40.814 39.000 -0.248 0.000 1.298 150 F HN 0.350 nan 8.300 nan 0.000 0.455 151 S N 2.368 118.113 115.700 0.075 0.000 2.548 151 S HA 0.817 5.293 4.470 0.010 0.000 0.286 151 S C -1.463 173.155 174.600 0.031 0.000 1.098 151 S CA -0.838 57.268 58.200 -0.157 0.000 0.930 151 S CB 1.889 64.826 63.200 -0.438 0.000 1.070 151 S HN 0.847 nan 8.310 nan 0.000 0.480 152 L N 2.087 123.276 121.223 -0.056 0.000 2.319 152 L HA 0.511 4.857 4.340 0.010 0.000 0.281 152 L C -0.083 176.806 176.870 0.031 0.000 1.005 152 L CA -0.298 54.563 54.840 0.035 0.000 0.828 152 L CB 1.814 43.916 42.059 0.073 0.000 1.227 152 L HN 0.755 nan 8.230 nan 0.000 0.415 153 Q N 5.261 125.147 119.800 0.143 0.000 2.636 153 Q HA 0.389 4.735 4.340 0.010 0.000 0.233 153 Q C -1.253 174.742 176.000 -0.010 0.000 1.143 153 Q CA -0.537 55.377 55.803 0.186 0.000 0.969 153 Q CB 0.685 29.576 28.738 0.256 0.000 1.185 153 Q HN 0.615 nan 8.270 nan 0.000 0.546 154 L N 2.941 124.090 121.223 -0.123 0.000 2.281 154 L HA 0.362 4.708 4.340 0.010 0.000 0.285 154 L C -0.195 176.621 176.870 -0.090 0.000 1.074 154 L CA -0.600 54.035 54.840 -0.341 0.000 0.817 154 L CB 0.650 42.315 42.059 -0.656 0.000 1.168 154 L HN 0.553 nan 8.230 nan 0.000 0.434 155 c N 2.166 120.779 118.600 0.023 0.000 2.349 155 c HA 0.709 5.285 4.570 0.010 0.000 0.361 155 c C 1.328 175.501 174.090 0.138 0.000 1.189 155 c CA -0.608 55.760 56.329 0.064 0.000 2.155 155 c CB 1.175 43.709 42.510 0.039 0.000 2.336 155 c HN 0.965 nan 8.230 nan 0.000 0.540 156 G N 0.381 109.215 108.800 0.058 0.000 2.514 156 G HA2 0.517 4.483 3.960 0.010 0.000 0.245 156 G HA3 0.517 4.483 3.960 0.010 0.000 0.245 156 G C 0.151 175.067 174.900 0.028 0.000 1.488 156 G CA 0.392 45.521 45.100 0.047 0.000 1.063 156 G HN 1.140 nan 8.290 nan 0.000 0.557 170 V N 2.135 121.986 119.914 -0.106 0.000 3.019 170 V HA 1.129 5.254 4.120 0.010 0.000 0.317 170 V C 0.504 176.561 176.094 -0.063 0.000 1.094 170 V CA -0.025 62.218 62.300 -0.095 0.000 1.000 170 V CB 1.468 33.170 31.823 -0.201 0.000 1.060 170 V HN 1.026 nan 8.190 nan 0.000 0.443 171 G N -0.785 108.047 108.800 0.053 0.000 2.798 171 G HA2 0.954 4.920 3.960 0.010 0.000 0.286 171 G HA3 0.954 4.920 3.960 0.010 0.000 0.286 171 G C -0.407 174.596 174.900 0.170 0.000 1.389 171 G CA -0.379 44.763 45.100 0.070 0.000 0.894 171 G HN 1.762 nan 8.290 nan 0.000 0.488 172 G N -1.470 107.381 108.800 0.084 0.000 2.321 172 G HA2 0.581 4.547 3.960 0.010 0.000 0.296 172 G HA3 0.581 4.547 3.960 0.010 0.000 0.296 172 G C -1.318 173.587 174.900 0.009 0.000 1.287 172 G CA 0.053 45.171 45.100 0.030 0.000 0.846 172 G HN 1.278 nan 8.290 nan 0.000 0.508 173 S N -0.446 115.260 115.700 0.010 0.000 2.547 173 S HA 0.669 5.144 4.470 0.010 0.000 0.281 173 S C -0.524 174.113 174.600 0.062 0.000 1.118 173 S CA -0.526 57.700 58.200 0.044 0.000 0.947 173 S CB 1.805 65.048 63.200 0.071 0.000 1.053 173 S HN 0.837 nan 8.310 nan 0.000 0.482 174 M N 4.304 123.944 119.600 0.066 0.000 2.023 174 M HA 0.447 4.933 4.480 0.010 0.000 0.325 174 M C -1.603 174.778 176.300 0.135 0.000 0.963 174 M CA -0.708 54.645 55.300 0.088 0.000 0.928 174 M CB 0.126 32.736 32.600 0.016 0.000 1.429 174 M HN 0.481 nan 8.290 nan 0.000 0.404 175 I N 6.361 127.045 120.570 0.190 0.000 2.347 175 I HA 0.182 4.358 4.170 0.010 0.000 0.294 175 I C -0.199 176.060 176.117 0.237 0.000 1.090 175 I CA -0.143 61.279 61.300 0.203 0.000 1.314 175 I CB -0.204 37.940 38.000 0.240 0.000 1.423 175 I HN 0.686 nan 8.210 nan 0.000 0.503 176 I N 5.304 126.009 120.570 0.224 0.000 2.325 176 I HA 0.432 4.607 4.170 0.010 0.000 0.291 176 I C 1.149 177.421 176.117 0.258 0.000 1.019 176 I CA 0.345 61.822 61.300 0.294 0.000 1.302 176 I CB 1.170 39.321 38.000 0.251 0.000 1.401 176 I HN 0.831 nan 8.210 nan 0.000 0.485 177 G N 3.511 112.504 108.800 0.322 0.000 2.179 177 G HA2 0.039 4.005 3.960 0.010 0.000 0.220 177 G HA3 0.039 4.005 3.960 0.010 0.000 0.220 177 G C 0.238 175.255 174.900 0.195 0.000 0.990 177 G CA -0.280 44.960 45.100 0.233 0.000 0.646 177 G HN 1.268 nan 8.290 nan 0.000 0.517 178 G N -1.126 107.794 108.800 0.200 0.000 2.399 178 G HA2 0.541 4.507 3.960 0.010 0.000 0.256 178 G HA3 0.541 4.507 3.960 0.010 0.000 0.256 178 G C -1.645 173.354 174.900 0.164 0.000 1.236 178 G CA -0.187 45.011 45.100 0.164 0.000 0.914 178 G HN 0.844 nan 8.290 nan 0.000 0.482 179 I N 1.125 121.802 120.570 0.178 0.000 2.465 179 I HA 0.342 4.518 4.170 0.010 0.000 0.291 179 I C -1.128 175.138 176.117 0.247 0.000 1.014 179 I CA -0.588 60.840 61.300 0.214 0.000 1.093 179 I CB 2.231 40.292 38.000 0.101 0.000 1.267 179 I HN 0.360 nan 8.210 nan 0.000 0.431 180 D N 5.432 125.993 120.400 0.269 0.000 2.396 180 D HA 0.133 4.779 4.640 0.010 0.000 0.225 180 D C 0.935 177.275 176.300 0.066 0.000 1.121 180 D CA -0.145 53.948 54.000 0.156 0.000 0.853 180 D CB 0.682 41.535 40.800 0.088 0.000 1.043 180 D HN 0.582 nan 8.370 nan 0.000 0.500 181 H N 1.475 120.575 119.070 0.050 0.000 2.545 181 H HA -0.088 4.474 4.556 0.010 0.000 0.282 181 H C 1.765 176.885 175.328 -0.347 0.000 1.020 181 H CA 0.914 56.895 56.048 -0.112 0.000 1.243 181 H CB 0.551 30.266 29.762 -0.079 0.000 1.377 181 H HN 0.363 nan 8.280 nan 0.000 0.581 182 S N 0.149 115.782 115.700 -0.113 0.000 2.593 182 S HA 0.058 4.533 4.470 0.010 0.000 0.217 182 S C 1.739 176.222 174.600 -0.194 0.000 0.966 182 S CA -0.082 58.029 58.200 -0.149 0.000 0.914 182 S CB -0.217 62.939 63.200 -0.074 0.000 0.776 182 S HN 0.274 nan 8.310 nan 0.000 0.523 183 L N 0.443 121.500 121.223 -0.277 0.000 2.585 183 L HA 0.350 4.696 4.340 0.010 0.000 0.226 183 L C 0.279 176.986 176.870 -0.271 0.000 1.113 183 L CA -0.201 54.443 54.840 -0.327 0.000 0.876 183 L CB -0.168 41.571 42.059 -0.534 0.000 1.072 183 L HN 0.576 nan 8.230 nan 0.000 0.468 184 Y N -1.993 118.114 120.300 -0.322 0.000 2.609 184 Y HA 0.692 5.248 4.550 0.010 0.000 0.342 184 Y C -0.299 175.573 175.900 -0.046 0.000 1.058 184 Y CA -1.428 56.585 58.100 -0.144 0.000 1.055 184 Y CB 0.967 39.373 38.460 -0.089 0.000 1.292 184 Y HN -0.093 nan 8.280 nan 0.000 0.476 185 T N -0.837 113.788 114.554 0.117 0.000 2.924 185 T HA 0.778 5.133 4.350 0.010 0.000 0.291 185 T C 0.451 175.254 174.700 0.172 0.000 1.045 185 T CA -0.277 61.846 62.100 0.039 0.000 1.015 185 T CB 1.088 69.972 68.868 0.027 0.000 1.103 185 T HN 2.150 nan 8.240 nan 0.000 0.496 186 G N 1.588 110.451 108.800 0.105 0.000 2.569 186 G HA2 -0.104 3.862 3.960 0.010 0.000 0.259 186 G HA3 -0.104 3.862 3.960 0.010 0.000 0.259 186 G C -0.191 174.830 174.900 0.201 0.000 1.263 186 G CA -0.201 44.984 45.100 0.141 0.000 0.928 186 G HN 1.265 nan 8.290 nan 0.000 0.572 187 S N -0.492 115.298 115.700 0.151 0.000 2.565 187 S HA 0.660 5.135 4.470 0.010 0.000 0.290 187 S C 0.424 174.953 174.600 -0.117 0.000 1.150 187 S CA -0.571 57.632 58.200 0.005 0.000 1.058 187 S CB 1.593 64.679 63.200 -0.190 0.000 1.032 187 S HN 0.649 nan 8.310 nan 0.000 0.510 188 L N 1.819 122.868 121.223 -0.291 0.000 2.397 188 L HA 0.331 4.677 4.340 0.010 0.000 0.271 188 L C -1.081 175.343 176.870 -0.743 0.000 1.148 188 L CA -0.032 54.493 54.840 -0.525 0.000 0.825 188 L CB 0.528 42.200 42.059 -0.644 0.000 1.117 188 L HN 0.661 nan 8.230 nan 0.000 0.456 189 W N 2.643 123.524 121.300 -0.697 0.000 2.538 189 W HA 0.412 5.078 4.660 0.010 0.000 0.322 189 W C -0.944 174.940 176.519 -1.059 0.000 1.028 189 W CA -0.309 56.487 57.345 -0.915 0.000 1.228 189 W CB 1.121 29.774 29.460 -1.345 0.000 1.356 189 W HN 0.204 nan 8.180 nan 0.000 0.452 190 Y N 1.907 122.037 120.300 -0.284 0.000 2.330 190 Y HA 0.485 5.040 4.550 0.010 0.000 0.336 190 Y C 0.648 176.713 175.900 0.276 0.000 1.036 190 Y CA -0.596 57.477 58.100 -0.045 0.000 1.125 190 Y CB 2.030 40.453 38.460 -0.062 0.000 1.194 190 Y HN 0.132 nan 8.280 nan 0.000 0.469 191 T N 5.381 120.258 114.554 0.537 0.000 2.823 191 T HA 0.483 4.838 4.350 0.010 0.000 0.279 191 T C -2.827 172.057 174.700 0.305 0.000 0.998 191 T CA -2.693 59.701 62.100 0.489 0.000 0.994 191 T CB 0.914 70.053 68.868 0.451 0.000 0.960 191 T HN 0.245 nan 8.240 nan 0.000 0.448 192 P HA 0.246 nan 4.420 nan 0.000 0.268 192 P C -0.485 176.927 177.300 0.186 0.000 1.205 192 P CA -0.162 63.046 63.100 0.179 0.000 0.771 192 P CB 0.228 32.014 31.700 0.143 0.000 0.858 193 I N 3.536 124.218 120.570 0.186 0.000 2.421 193 I HA 0.094 4.270 4.170 0.010 0.000 0.291 193 I C 2.033 178.247 176.117 0.162 0.000 1.089 193 I CA 0.122 61.553 61.300 0.219 0.000 1.354 193 I CB 0.295 38.456 38.000 0.268 0.000 1.413 193 I HN 0.412 nan 8.210 nan 0.000 0.513 194 R N 5.676 126.285 120.500 0.181 0.000 2.081 194 R HA 0.020 4.366 4.340 0.010 0.000 0.235 194 R C 0.756 177.115 176.300 0.100 0.000 1.131 194 R CA 1.307 57.491 56.100 0.140 0.000 0.960 194 R CB 0.276 30.677 30.300 0.167 0.000 0.856 194 R HN 0.566 nan 8.270 nan 0.000 0.436 195 R N 0.065 120.660 120.500 0.159 0.000 2.604 195 R HA 0.129 4.475 4.340 0.010 0.000 0.281 195 R C -1.424 174.951 176.300 0.126 0.000 1.020 195 R CA -0.437 55.696 56.100 0.054 0.000 0.899 195 R CB 1.771 31.992 30.300 -0.130 0.000 1.205 195 R HN 0.050 nan 8.270 nan 0.000 0.450 196 E N 4.611 124.715 120.200 -0.161 0.000 1.852 196 E HA 0.043 4.399 4.350 0.010 0.000 0.276 196 E C -0.212 176.297 176.600 -0.152 0.000 1.163 196 E CA 0.045 56.079 56.400 -0.611 0.000 1.117 196 E CB 0.258 29.382 29.700 -0.959 0.000 1.124 196 E HN 0.445 nan 8.360 nan 0.000 0.458 197 W N 1.210 122.437 121.300 -0.121 0.000 4.559 197 W HA 0.183 4.849 4.660 0.009 0.000 0.172 197 W C -0.264 176.253 176.519 -0.003 0.000 3.305 197 W CA -0.311 57.025 57.345 -0.016 0.000 1.529 197 W CB -0.603 28.841 29.460 -0.027 0.000 1.951 197 W HN -0.028 nan 8.180 nan 0.000 0.514 198 Y N 0.865 120.897 120.300 -0.447 0.000 2.281 198 Y HA 0.214 4.770 4.550 0.009 0.000 0.337 198 Y C 0.068 175.926 175.900 -0.071 0.000 1.304 198 Y CA -0.165 57.715 58.100 -0.367 0.000 1.465 198 Y CB 0.082 38.166 38.460 -0.627 0.000 1.350 198 Y HN -0.122 nan 8.280 nan 0.000 0.575 199 Y N 1.129 121.637 120.300 0.346 0.000 2.532 199 Y HA 0.039 4.594 4.550 0.009 0.000 0.337 199 Y C 0.565 176.630 175.900 0.276 0.000 1.274 199 Y CA -0.066 58.260 58.100 0.376 0.000 1.817 199 Y CB -0.493 38.215 38.460 0.414 0.000 1.769 199 Y HN 0.403 nan 8.280 nan 0.000 0.447 200 E N 2.617 123.046 120.200 0.381 0.000 2.289 200 E HA 0.370 4.725 4.350 0.010 0.000 0.278 200 E C -0.694 176.070 176.600 0.275 0.000 1.032 200 E CA -0.405 56.183 56.400 0.314 0.000 0.854 200 E CB 0.985 30.970 29.700 0.475 0.000 1.046 200 E HN 0.429 nan 8.360 nan 0.000 0.409 201 V N 1.450 121.489 119.914 0.209 0.000 3.126 201 V HA 0.617 4.743 4.120 0.010 0.000 0.314 201 V C -0.338 175.834 176.094 0.130 0.000 1.138 201 V CA -0.981 61.420 62.300 0.168 0.000 1.034 201 V CB 1.782 33.694 31.823 0.148 0.000 1.075 201 V HN 0.536 nan 8.190 nan 0.000 0.442 202 I N 2.221 122.850 120.570 0.099 0.000 2.382 202 I HA 0.460 4.636 4.170 0.010 0.000 0.285 202 I C -0.698 175.439 176.117 0.032 0.000 1.007 202 I CA -0.385 60.965 61.300 0.084 0.000 1.142 202 I CB 1.633 39.687 38.000 0.090 0.000 1.289 202 I HN 0.518 nan 8.210 nan 0.000 0.453 203 I N 7.023 127.620 120.570 0.045 0.000 2.337 203 I HA 0.055 4.230 4.170 0.010 0.000 0.291 203 I C 1.263 177.440 176.117 0.100 0.000 1.046 203 I CA -0.127 61.177 61.300 0.005 0.000 1.324 203 I CB 1.314 39.301 38.000 -0.022 0.000 1.409 203 I HN 0.498 nan 8.210 nan 0.000 0.494 204 V N 2.876 122.812 119.914 0.036 0.000 3.471 204 V HA 0.352 4.478 4.120 0.010 0.000 0.258 204 V C 0.776 176.916 176.094 0.076 0.000 1.192 204 V CA 0.243 62.581 62.300 0.064 0.000 1.116 204 V CB -0.270 31.554 31.823 0.002 0.000 0.792 204 V HN 0.810 nan 8.190 nan 0.000 0.459 205 R N -0.483 120.011 120.500 -0.011 0.000 2.604 205 R HA 0.657 5.003 4.340 0.010 0.000 0.261 205 R C -2.317 173.829 176.300 -0.258 0.000 1.080 205 R CA -0.413 55.606 56.100 -0.135 0.000 0.917 205 R CB 2.734 32.726 30.300 -0.514 0.000 1.252 205 R HN 0.107 nan 8.270 nan 0.000 0.456 206 V N 3.086 122.750 119.914 -0.416 0.000 2.444 206 V HA 0.427 4.552 4.120 0.010 0.000 0.294 206 V C -0.615 175.382 176.094 -0.163 0.000 1.022 206 V CA -0.683 61.379 62.300 -0.397 0.000 0.850 206 V CB 1.773 33.137 31.823 -0.766 0.000 0.992 206 V HN 0.731 nan 8.190 nan 0.000 0.426 207 E N 4.400 124.574 120.200 -0.044 0.000 2.187 207 E HA 0.597 4.953 4.350 0.010 0.000 0.268 207 E C -1.249 175.342 176.600 -0.015 0.000 0.896 207 E CA -0.600 55.799 56.400 -0.001 0.000 0.766 207 E CB 2.696 32.456 29.700 0.100 0.000 1.142 207 E HN 0.559 nan 8.360 nan 0.000 0.408 208 I N 3.563 124.127 120.570 -0.009 0.000 2.355 208 I HA 0.161 4.337 4.170 0.010 0.000 0.288 208 I C -0.078 176.061 176.117 0.037 0.000 0.999 208 I CA -0.450 60.855 61.300 0.008 0.000 1.163 208 I CB 0.962 38.958 38.000 -0.008 0.000 1.316 208 I HN 0.545 nan 8.210 nan 0.000 0.454 209 N N 5.048 123.784 118.700 0.061 0.000 2.735 209 N HA -0.205 4.540 4.740 0.010 0.000 0.248 209 N C 0.857 176.403 175.510 0.061 0.000 1.083 209 N CA 1.379 54.474 53.050 0.074 0.000 0.703 209 N CB -0.768 37.771 38.487 0.086 0.000 1.005 209 N HN 1.123 nan 8.380 nan 0.000 0.550 210 G N -1.879 106.953 108.800 0.053 0.000 2.284 210 G HA2 -0.328 3.638 3.960 0.010 0.000 0.247 210 G HA3 -0.328 3.638 3.960 0.010 0.000 0.247 210 G C -0.176 174.746 174.900 0.037 0.000 1.012 210 G CA 0.412 45.545 45.100 0.055 0.000 0.618 210 G HN 0.448 nan 8.290 nan 0.000 0.521 211 Q N 1.554 121.370 119.800 0.026 0.000 2.314 211 Q HA 0.242 4.588 4.340 0.010 0.000 0.257 211 Q C -0.360 175.638 176.000 -0.004 0.000 0.975 211 Q CA -0.350 55.459 55.803 0.010 0.000 0.933 211 Q CB 1.164 29.908 28.738 0.010 0.000 1.195 211 Q HN 0.475 nan 8.270 nan 0.000 0.426 212 D N 2.406 122.795 120.400 -0.018 0.000 2.488 212 D HA -0.075 4.570 4.640 0.010 0.000 0.238 212 D C 0.852 177.149 176.300 -0.005 0.000 1.138 212 D CA -0.052 53.929 54.000 -0.031 0.000 0.873 212 D CB 1.076 41.847 40.800 -0.048 0.000 1.183 212 D HN 0.360 nan 8.370 nan 0.000 0.458 213 L N 3.412 124.646 121.223 0.019 0.000 2.376 213 L HA -0.082 4.263 4.340 0.010 0.000 0.219 213 L C 1.626 178.531 176.870 0.059 0.000 1.133 213 L CA 1.050 55.922 54.840 0.054 0.000 0.816 213 L CB -0.591 41.538 42.059 0.117 0.000 0.933 213 L HN 0.634 nan 8.230 nan 0.000 0.449 214 K N -1.603 118.828 120.400 0.052 0.000 3.274 214 K HA -0.238 4.088 4.320 0.010 0.000 0.300 214 K C 0.271 176.868 176.600 -0.005 0.000 1.230 214 K CA 0.870 57.166 56.287 0.014 0.000 0.884 214 K CB -1.170 31.327 32.500 -0.005 0.000 1.242 214 K HN 0.273 nan 8.250 nan 0.000 0.467 215 M N 0.474 120.083 119.600 0.015 0.000 2.228 215 M HA 0.067 4.553 4.480 0.010 0.000 0.326 215 M C 0.439 176.601 176.300 -0.229 0.000 1.122 215 M CA -0.379 54.857 55.300 -0.106 0.000 1.161 215 M CB 0.421 32.946 32.600 -0.126 0.000 1.437 215 M HN 0.001 nan 8.290 nan 0.000 0.465 216 D N 1.127 121.376 120.400 -0.251 0.000 2.434 216 D HA -0.003 4.643 4.640 0.010 0.000 0.252 216 D C 0.992 177.003 176.300 -0.481 0.000 1.185 216 D CA -0.280 53.564 54.000 -0.259 0.000 0.886 216 D CB 0.849 41.541 40.800 -0.180 0.000 1.148 216 D HN 0.764 nan 8.370 nan 0.000 0.483 217 c N 3.637 122.004 118.600 -0.388 0.000 2.449 217 c HA 0.062 4.638 4.570 0.010 0.000 0.283 217 c C 2.114 176.051 174.090 -0.255 0.000 1.453 217 c CA -0.187 55.879 56.329 -0.437 0.000 1.779 217 c CB -0.781 41.703 42.510 -0.044 0.000 1.779 217 c HN 0.649 nan 8.230 nan 0.000 0.546 218 K N 0.882 121.180 120.400 -0.170 0.000 2.148 218 K HA -0.091 4.235 4.320 0.010 0.000 0.204 218 K C 2.204 178.782 176.600 -0.037 0.000 1.050 218 K CA 1.350 57.621 56.287 -0.026 0.000 0.942 218 K CB -0.084 32.434 32.500 0.030 0.000 0.724 218 K HN 0.574 nan 8.250 nan 0.000 0.446 219 E N -0.293 119.782 120.200 -0.208 0.000 2.150 219 E HA -0.181 4.175 4.350 0.010 0.000 0.193 219 E C 1.792 178.393 176.600 0.002 0.000 0.985 219 E CA 1.097 57.402 56.400 -0.158 0.000 0.814 219 E CB -0.147 29.401 29.700 -0.254 0.000 0.752 219 E HN 0.552 nan 8.360 nan 0.000 0.466 220 Y N 1.154 121.474 120.300 0.034 0.000 2.333 220 Y HA -0.069 4.486 4.550 0.009 0.000 0.290 220 Y C 1.496 177.422 175.900 0.043 0.000 1.144 220 Y CA 0.393 58.509 58.100 0.027 0.000 1.228 220 Y CB 0.078 38.538 38.460 0.001 0.000 0.985 220 Y HN 0.030 nan 8.280 nan 0.000 0.542 221 N N -0.751 118.066 118.700 0.194 0.000 2.328 221 N HA -0.032 4.713 4.740 0.010 0.000 0.247 221 N C -0.777 174.811 175.510 0.131 0.000 1.165 221 N CA -0.185 52.957 53.050 0.153 0.000 0.873 221 N CB 0.010 38.596 38.487 0.164 0.000 1.125 221 N HN 0.197 nan 8.380 nan 0.000 0.513 222 Y N 3.372 123.632 120.300 -0.066 0.000 2.713 222 Y HA -0.072 4.483 4.550 0.008 0.000 0.341 222 Y C 1.168 176.905 175.900 -0.272 0.000 1.167 222 Y CA 0.459 58.398 58.100 -0.268 0.000 1.503 222 Y CB -0.301 38.014 38.460 -0.242 0.000 1.199 222 Y HN 0.262 nan 8.280 nan 0.000 0.525 223 D N 2.360 122.330 120.400 -0.716 0.000 4.107 223 D HA -0.234 4.412 4.640 0.010 0.000 0.191 223 D C -0.681 175.648 176.300 0.049 0.000 0.972 223 D CA 1.867 55.660 54.000 -0.344 0.000 2.275 223 D CB -0.950 39.593 40.800 -0.428 0.000 1.156 223 D HN 0.699 nan 8.370 nan 0.000 0.442 224 K N -0.147 120.247 120.400 -0.009 0.000 2.607 224 K HA 0.643 4.969 4.320 0.010 0.000 0.287 224 K C -1.729 174.872 176.600 0.001 0.000 0.996 224 K CA -0.756 55.573 56.287 0.070 0.000 0.876 224 K CB 1.760 34.295 32.500 0.057 0.000 1.496 224 K HN 0.069 nan 8.250 nan 0.000 0.415 225 S N 1.198 116.924 115.700 0.043 0.000 2.519 225 S HA 0.613 5.089 4.470 0.010 0.000 0.309 225 S C -0.527 174.086 174.600 0.023 0.000 1.100 225 S CA -0.848 57.365 58.200 0.022 0.000 1.059 225 S CB 0.473 63.710 63.200 0.062 0.000 1.008 225 S HN 0.562 nan 8.310 nan 0.000 0.478 226 I N -0.279 120.282 120.570 -0.016 0.000 2.730 226 I HA 0.754 4.930 4.170 0.010 0.000 0.298 226 I C -1.049 175.137 176.117 0.115 0.000 1.089 226 I CA -1.216 60.103 61.300 0.032 0.000 1.041 226 I CB 1.798 39.714 38.000 -0.140 0.000 1.235 226 I HN 0.242 nan 8.210 nan 0.000 0.423 227 V N 3.851 123.903 119.914 0.230 0.000 2.368 227 V HA 0.330 4.456 4.120 0.010 0.000 0.266 227 V C -0.623 175.643 176.094 0.286 0.000 1.045 227 V CA 0.106 62.559 62.300 0.256 0.000 0.899 227 V CB 0.628 32.607 31.823 0.260 0.000 1.006 227 V HN 0.727 nan 8.190 nan 0.000 0.470 228 D N 3.197 123.716 120.400 0.198 0.000 2.440 228 D HA 0.212 4.858 4.640 0.010 0.000 0.252 228 D C 1.111 177.483 176.300 0.120 0.000 1.180 228 D CA -0.075 54.020 54.000 0.158 0.000 0.894 228 D CB 1.989 42.855 40.800 0.110 0.000 1.111 228 D HN 0.507 nan 8.370 nan 0.000 0.544 229 S N 1.418 117.175 115.700 0.096 0.000 2.481 229 S HA 0.002 4.478 4.470 0.010 0.000 0.231 229 S C 1.610 176.242 174.600 0.053 0.000 0.996 229 S CA 0.671 58.906 58.200 0.058 0.000 0.942 229 S CB 0.116 63.310 63.200 -0.010 0.000 0.768 229 S HN 0.369 nan 8.310 nan 0.000 0.520 230 G N 0.443 109.259 108.800 0.027 0.000 3.448 230 G HA2 0.417 4.382 3.960 0.010 0.000 0.261 230 G HA3 0.417 4.382 3.960 0.010 0.000 0.261 230 G C -0.253 174.645 174.900 -0.004 0.000 1.173 230 G CA -0.271 44.818 45.100 -0.019 0.000 0.835 230 G HN 0.444 nan 8.290 nan 0.000 0.534 231 T N -0.396 114.180 114.554 0.037 0.000 2.879 231 T HA 0.313 4.669 4.350 0.010 0.000 0.290 231 T C 1.168 175.902 174.700 0.056 0.000 0.993 231 T CA -0.394 61.729 62.100 0.037 0.000 0.975 231 T CB 2.017 70.906 68.868 0.035 0.000 0.981 231 T HN -0.035 nan 8.240 nan 0.000 0.439 232 T N 3.026 117.609 114.554 0.049 0.000 2.701 232 T HA -0.030 4.326 4.350 0.010 0.000 0.263 232 T C 1.115 175.845 174.700 0.050 0.000 1.040 232 T CA 1.132 63.268 62.100 0.060 0.000 1.147 232 T CB -0.125 68.768 68.868 0.042 0.000 0.865 232 T HN 0.409 nan 8.240 nan 0.000 0.426 233 N N 1.061 119.774 118.700 0.023 0.000 2.445 233 N HA 0.375 5.121 4.740 0.010 0.000 0.264 233 N C -0.704 174.808 175.510 0.003 0.000 1.227 233 N CA -0.642 52.407 53.050 -0.002 0.000 0.963 233 N CB 0.285 38.752 38.487 -0.033 0.000 1.188 233 N HN 0.124 nan 8.380 nan 0.000 0.491 234 L N 0.939 122.153 121.223 -0.015 0.000 2.313 234 L HA 0.315 4.661 4.340 0.010 0.000 0.282 234 L C -0.277 176.584 176.870 -0.016 0.000 1.092 234 L CA 0.092 54.926 54.840 -0.011 0.000 0.831 234 L CB 0.117 42.162 42.059 -0.023 0.000 1.159 234 L HN 0.361 nan 8.230 nan 0.000 0.442 235 R N 6.051 126.548 120.500 -0.006 0.000 2.445 235 R HA 0.704 5.050 4.340 0.010 0.000 0.308 235 R C -1.308 175.003 176.300 0.018 0.000 0.961 235 R CA -0.750 55.344 56.100 -0.010 0.000 0.862 235 R CB 1.461 31.738 30.300 -0.037 0.000 1.144 235 R HN 0.626 nan 8.270 nan 0.000 0.447 236 L N 3.467 124.728 121.223 0.063 0.000 2.370 236 L HA 0.540 4.886 4.340 0.010 0.000 0.266 236 L C -2.363 174.572 176.870 0.109 0.000 1.002 236 L CA -2.720 52.187 54.840 0.111 0.000 0.818 236 L CB 2.279 44.451 42.059 0.187 0.000 1.325 236 L HN 0.287 nan 8.230 nan 0.000 0.418 237 P HA 0.007 nan 4.420 nan 0.000 0.268 237 P C 0.277 177.675 177.300 0.163 0.000 1.208 237 P CA -0.230 62.951 63.100 0.134 0.000 0.777 237 P CB 0.700 32.522 31.700 0.204 0.000 0.875 238 K N 2.258 122.739 120.400 0.134 0.000 2.049 238 K HA -0.309 4.017 4.320 0.010 0.000 0.219 238 K C 1.682 178.381 176.600 0.165 0.000 1.056 238 K CA 2.225 58.595 56.287 0.138 0.000 0.946 238 K CB -0.228 32.329 32.500 0.095 0.000 0.723 238 K HN 0.169 nan 8.250 nan 0.000 0.453 239 K N -0.043 120.415 120.400 0.097 0.000 2.057 239 K HA -0.102 4.224 4.320 0.010 0.000 0.207 239 K C 1.900 178.552 176.600 0.086 0.000 1.049 239 K CA 1.421 57.740 56.287 0.052 0.000 0.931 239 K CB -0.016 32.465 32.500 -0.030 0.000 0.714 239 K HN 0.049 nan 8.250 nan 0.000 0.440 240 V N 0.406 120.399 119.914 0.132 0.000 2.379 240 V HA -0.182 3.943 4.120 0.010 0.000 0.245 240 V C 1.910 178.091 176.094 0.146 0.000 1.044 240 V CA 1.631 64.029 62.300 0.163 0.000 1.036 240 V CB -0.584 31.375 31.823 0.228 0.000 0.664 240 V HN 0.250 nan 8.190 nan 0.000 0.453 241 F N 1.494 121.471 119.950 0.045 0.000 2.095 241 F HA -0.219 4.313 4.527 0.009 0.000 0.298 241 F C 2.374 178.193 175.800 0.032 0.000 1.104 241 F CA 2.299 60.323 58.000 0.041 0.000 1.232 241 F CB -0.229 38.800 39.000 0.049 0.000 0.987 241 F HN 0.163 nan 8.300 nan 0.000 0.475 242 E N 0.010 120.242 120.200 0.053 0.000 2.110 242 E HA -0.180 4.176 4.350 0.010 0.000 0.193 242 E C 2.308 178.824 176.600 -0.140 0.000 0.988 242 E CA 1.097 57.452 56.400 -0.074 0.000 0.804 242 E CB -0.381 29.349 29.700 0.050 0.000 0.745 242 E HN 0.516 nan 8.360 nan 0.000 0.458 243 A N 0.900 123.678 122.820 -0.070 0.000 1.930 243 A HA -0.048 4.277 4.320 0.010 0.000 0.217 243 A C 2.294 179.814 177.584 -0.107 0.000 1.175 243 A CA 1.515 53.513 52.037 -0.065 0.000 0.627 243 A CB -0.497 18.503 19.000 -0.001 0.000 0.815 243 A HN 0.306 nan 8.150 nan 0.000 0.443 244 A N -0.612 122.129 122.820 -0.132 0.000 1.872 244 A HA 0.055 4.381 4.320 0.010 0.000 0.214 244 A C 2.202 179.654 177.584 -0.221 0.000 1.187 244 A CA 1.624 53.570 52.037 -0.151 0.000 0.614 244 A CB -0.875 18.047 19.000 -0.130 0.000 0.826 244 A HN 0.343 nan 8.150 nan 0.000 0.442 245 V N 0.434 120.118 119.914 -0.383 0.000 2.343 245 V HA -0.226 3.899 4.120 0.010 0.000 0.247 245 V C 2.553 178.348 176.094 -0.498 0.000 1.051 245 V CA 2.079 64.071 62.300 -0.514 0.000 1.036 245 V CB -0.573 30.805 31.823 -0.741 0.000 0.654 245 V HN 0.455 nan 8.190 nan 0.000 0.451 246 K N -0.274 119.916 120.400 -0.350 0.000 2.103 246 K HA -0.173 4.152 4.320 0.010 0.000 0.207 246 K C 2.500 178.976 176.600 -0.206 0.000 1.048 246 K CA 1.745 57.874 56.287 -0.262 0.000 0.930 246 K CB -0.318 32.081 32.500 -0.169 0.000 0.716 246 K HN 0.425 nan 8.250 nan 0.000 0.444 247 S N 0.568 116.169 115.700 -0.164 0.000 2.362 247 S HA 0.003 4.479 4.470 0.010 0.000 0.221 247 S C 2.000 176.557 174.600 -0.071 0.000 1.032 247 S CA 0.669 58.813 58.200 -0.094 0.000 0.973 247 S CB -0.019 63.144 63.200 -0.062 0.000 0.849 247 S HN 0.198 nan 8.310 nan 0.000 0.465 248 I N 1.101 121.622 120.570 -0.082 0.000 2.226 248 I HA -0.162 4.013 4.170 0.010 0.000 0.245 248 I C 2.450 178.554 176.117 -0.021 0.000 1.100 248 I CA 1.147 62.474 61.300 0.046 0.000 1.374 248 I CB -0.237 37.880 38.000 0.195 0.000 1.057 248 I HN 0.176 nan 8.210 nan 0.000 0.413 249 K N 0.894 121.083 120.400 -0.353 0.000 2.063 249 K HA -0.174 4.152 4.320 0.010 0.000 0.208 249 K C 2.190 178.744 176.600 -0.077 0.000 1.048 249 K CA 1.585 57.655 56.287 -0.361 0.000 0.928 249 K CB -0.196 31.910 32.500 -0.657 0.000 0.713 249 K HN 0.351 nan 8.250 nan 0.000 0.442 250 A N 0.466 123.232 122.820 -0.090 0.000 1.929 250 A HA -0.035 4.291 4.320 0.010 0.000 0.216 250 A C 2.237 179.822 177.584 0.002 0.000 1.176 250 A CA 1.661 53.677 52.037 -0.036 0.000 0.628 250 A CB -0.634 18.338 19.000 -0.047 0.000 0.816 250 A HN 0.370 nan 8.150 nan 0.000 0.444 251 A N 0.095 122.925 122.820 0.016 0.000 2.014 251 A HA 0.053 4.379 4.320 0.010 0.000 0.218 251 A C 1.895 179.484 177.584 0.008 0.000 1.163 251 A CA 1.659 53.715 52.037 0.031 0.000 0.652 251 A CB -0.544 18.498 19.000 0.070 0.000 0.808 251 A HN 0.979 nan 8.150 nan 0.000 0.449 252 S N -1.190 114.528 115.700 0.030 0.000 2.481 252 S HA 0.323 4.799 4.470 0.010 0.000 0.243 252 S C 0.820 175.518 174.600 0.162 0.000 1.152 252 S CA 0.271 58.477 58.200 0.011 0.000 1.168 252 S CB 0.407 63.562 63.200 -0.075 0.000 0.835 252 S HN 0.218 nan 8.310 nan 0.000 0.474 253 S N 2.463 118.211 115.700 0.080 0.000 2.383 253 S HA -0.094 4.382 4.470 0.010 0.000 0.227 253 S C 2.188 176.806 174.600 0.030 0.000 1.026 253 S CA 1.743 59.986 58.200 0.071 0.000 0.981 253 S CB -0.561 62.657 63.200 0.030 0.000 0.818 253 S HN 0.924 nan 8.310 nan 0.000 0.472 254 T N 0.661 115.212 114.554 -0.005 0.000 2.803 254 T HA -0.027 4.329 4.350 0.010 0.000 0.269 254 T C 0.658 175.318 174.700 -0.067 0.000 1.052 254 T CA 0.858 62.937 62.100 -0.035 0.000 1.136 254 T CB -0.170 68.670 68.868 -0.046 0.000 0.864 254 T HN 0.277 nan 8.240 nan 0.000 0.467 255 E N 1.095 121.236 120.200 -0.099 0.000 2.248 255 E HA 0.437 4.792 4.350 0.010 0.000 0.272 255 E C -0.361 175.961 176.600 -0.463 0.000 1.008 255 E CA -0.651 55.595 56.400 -0.257 0.000 0.856 255 E CB 1.179 30.727 29.700 -0.253 0.000 1.120 255 E HN 0.117 nan 8.360 nan 0.000 0.397 256 K N 1.815 121.885 120.400 -0.550 0.000 2.182 256 K HA 0.498 4.824 4.320 0.010 0.000 0.262 256 K C -0.768 175.410 176.600 -0.704 0.000 0.957 256 K CA -0.548 55.475 56.287 -0.439 0.000 0.842 256 K CB 0.845 33.240 32.500 -0.176 0.000 1.099 256 K HN 0.328 nan 8.250 nan 0.000 0.438 257 F N 1.802 121.777 119.950 0.042 0.000 2.563 257 F HA 0.394 4.926 4.527 0.009 0.000 0.316 257 F C -1.758 174.063 175.800 0.034 0.000 1.076 257 F CA -2.235 55.712 58.000 -0.090 0.000 0.921 257 F CB 1.063 39.926 39.000 -0.228 0.000 1.209 257 F HN 0.306 nan 8.300 nan 0.000 0.462 258 P HA 0.107 nan 4.420 nan 0.000 0.269 258 P C 0.301 177.763 177.300 0.270 0.000 1.215 258 P CA -0.149 63.051 63.100 0.167 0.000 0.780 258 P CB 0.843 32.602 31.700 0.098 0.000 0.898 259 D N 1.320 121.872 120.400 0.253 0.000 2.178 259 D HA -0.100 4.546 4.640 0.010 0.000 0.201 259 D C 2.035 178.500 176.300 0.275 0.000 0.980 259 D CA 1.587 55.768 54.000 0.302 0.000 0.842 259 D CB -0.338 40.588 40.800 0.209 0.000 0.948 259 D HN 0.584 nan 8.370 nan 0.000 0.472 260 G N 0.182 109.104 108.800 0.202 0.000 2.448 260 G HA2 -0.265 3.700 3.960 0.010 0.000 0.219 260 G HA3 -0.265 3.700 3.960 0.010 0.000 0.219 260 G C 1.425 176.428 174.900 0.173 0.000 1.127 260 G CA 0.146 45.347 45.100 0.170 0.000 0.766 260 G HN 0.245 nan 8.290 nan 0.000 0.552 261 F N 0.448 120.395 119.950 -0.005 0.000 2.102 261 F HA -0.045 4.487 4.527 0.009 0.000 0.298 261 F C 2.180 177.894 175.800 -0.142 0.000 1.105 261 F CA 1.226 59.141 58.000 -0.142 0.000 1.239 261 F CB -0.333 38.461 39.000 -0.344 0.000 0.991 261 F HN 0.230 nan 8.300 nan 0.000 0.474 262 W N 0.373 121.593 121.300 -0.133 0.000 2.611 262 W HA 0.002 4.666 4.660 0.008 0.000 0.251 262 W C 1.603 178.182 176.519 0.101 0.000 1.265 262 W CA 0.285 57.447 57.345 -0.304 0.000 1.295 262 W CB -0.293 29.056 29.460 -0.185 0.000 1.129 262 W HN 0.016 nan 8.180 nan 0.000 0.630 263 L N 0.112 121.515 121.223 0.300 0.000 2.607 263 L HA 0.331 4.676 4.340 0.010 0.000 0.228 263 L C 1.754 178.735 176.870 0.184 0.000 1.123 263 L CA 0.509 55.513 54.840 0.273 0.000 0.890 263 L CB -0.599 41.577 42.059 0.195 0.000 1.103 263 L HN 0.156 nan 8.230 nan 0.000 0.468 264 G N 0.505 109.389 108.800 0.140 0.000 2.147 264 G HA2 -0.306 3.660 3.960 0.010 0.000 0.244 264 G HA3 -0.306 3.660 3.960 0.010 0.000 0.244 264 G C 0.600 175.539 174.900 0.065 0.000 1.005 264 G CA 0.706 45.852 45.100 0.078 0.000 0.713 264 G HN 0.413 nan 8.290 nan 0.000 0.515 265 E N -0.743 119.505 120.200 0.080 0.000 2.256 265 E HA 0.223 4.578 4.350 0.010 0.000 0.198 265 E C 1.429 178.082 176.600 0.090 0.000 0.908 265 E CA 0.350 56.797 56.400 0.078 0.000 0.915 265 E CB 0.184 29.931 29.700 0.078 0.000 0.890 265 E HN 0.631 nan 8.360 nan 0.000 0.484 266 Q N 0.450 120.324 119.800 0.122 0.000 2.230 266 Q HA 0.355 4.701 4.340 0.010 0.000 0.248 266 Q C -1.055 175.059 176.000 0.191 0.000 0.915 266 Q CA -0.658 55.224 55.803 0.131 0.000 0.900 266 Q CB 1.434 30.250 28.738 0.130 0.000 1.229 266 Q HN 0.064 nan 8.270 nan 0.000 0.439 267 L N 1.652 122.937 121.223 0.104 0.000 2.357 267 L HA 0.389 4.735 4.340 0.010 0.000 0.273 267 L C -0.855 175.983 176.870 -0.054 0.000 1.080 267 L CA -0.144 54.739 54.840 0.073 0.000 0.803 267 L CB 1.732 43.793 42.059 0.003 0.000 1.174 267 L HN 0.346 nan 8.230 nan 0.000 0.443 268 V N 2.062 121.876 119.914 -0.167 0.000 2.588 268 V HA 0.495 4.621 4.120 0.010 0.000 0.304 268 V C -0.827 174.940 176.094 -0.544 0.000 1.042 268 V CA -0.562 61.440 62.300 -0.496 0.000 0.877 268 V CB 1.799 33.071 31.823 -0.919 0.000 0.996 268 V HN 0.845 nan 8.190 nan 0.000 0.425 269 c N 4.455 122.659 118.600 -0.660 0.000 2.634 269 c HA 0.763 5.339 4.570 0.010 0.000 0.313 269 c C -0.889 172.812 174.090 -0.647 0.000 1.198 269 c CA -0.913 55.126 56.329 -0.484 0.000 1.605 269 c CB 1.738 44.099 42.510 -0.249 0.000 2.196 269 c HN 0.870 nan 8.230 nan 0.000 0.486 270 W N 0.276 121.580 121.300 0.006 0.000 3.029 270 W HA 0.394 5.060 4.660 0.010 0.000 0.339 270 W C -0.558 175.957 176.519 -0.007 0.000 1.198 270 W CA -0.562 56.776 57.345 -0.011 0.000 1.148 270 W CB 0.973 30.424 29.460 -0.016 0.000 1.451 270 W HN 0.570 nan 8.180 nan 0.000 0.564 271 Q N 1.032 120.971 119.800 0.232 0.000 2.315 271 Q HA 0.286 4.632 4.340 0.010 0.000 0.289 271 Q C 0.386 176.463 176.000 0.127 0.000 1.044 271 Q CA 0.326 56.206 55.803 0.127 0.000 0.920 271 Q CB 0.626 29.418 28.738 0.090 0.000 1.214 271 Q HN 0.360 nan 8.270 nan 0.000 0.392 272 A N 2.751 125.625 122.820 0.091 0.000 2.524 272 A HA 0.371 4.697 4.320 0.010 0.000 0.271 272 A C 1.217 178.856 177.584 0.091 0.000 1.097 272 A CA 0.805 52.895 52.037 0.089 0.000 0.791 272 A CB -1.173 17.862 19.000 0.059 0.000 1.028 272 A HN 1.096 nan 8.150 nan 0.000 0.518 273 G N 1.837 110.707 108.800 0.117 0.000 2.179 273 G HA2 -0.181 3.785 3.960 0.010 0.000 0.220 273 G HA3 -0.181 3.785 3.960 0.010 0.000 0.220 273 G C 0.636 175.578 174.900 0.071 0.000 0.990 273 G CA 0.802 45.967 45.100 0.108 0.000 0.646 273 G HN 2.023 nan 8.290 nan 0.000 0.517 274 T N -0.684 113.894 114.554 0.041 0.000 3.275 274 T HA 0.493 4.849 4.350 0.010 0.000 0.265 274 T C 0.482 175.045 174.700 -0.228 0.000 0.978 274 T CA 0.617 62.691 62.100 -0.045 0.000 0.923 274 T CB 0.402 69.264 68.868 -0.009 0.000 1.126 274 T HN 0.285 nan 8.240 nan 0.000 0.538 275 T N 5.703 120.072 114.554 -0.308 0.000 2.799 275 T HA 0.275 4.631 4.350 0.010 0.000 0.296 275 T C -2.288 171.838 174.700 -0.957 0.000 0.947 275 T CA -0.955 60.646 62.100 -0.831 0.000 1.141 275 T CB 0.867 69.097 68.868 -1.064 0.000 0.891 275 T HN 0.228 nan 8.240 nan 0.000 0.533 276 P HA 0.130 nan 4.420 nan 0.000 0.237 276 P C 0.044 177.188 177.300 -0.260 0.000 1.788 276 P CA -0.350 62.423 63.100 -0.545 0.000 1.061 276 P CB -0.235 31.126 31.700 -0.564 0.000 1.967 277 W N 2.198 123.484 121.300 -0.024 0.000 2.374 277 W HA -0.217 4.448 4.660 0.009 0.000 0.288 277 W C 2.099 178.747 176.519 0.215 0.000 1.218 277 W CA 1.080 58.475 57.345 0.082 0.000 1.245 277 W CB -1.032 28.439 29.460 0.020 0.000 1.126 277 W HN 0.317 nan 8.180 nan 0.000 0.545 278 N N 1.661 120.616 118.700 0.424 0.000 2.223 278 N HA -0.202 4.544 4.740 0.010 0.000 0.185 278 N C 1.501 177.161 175.510 0.249 0.000 1.016 278 N CA 1.913 55.213 53.050 0.417 0.000 0.863 278 N CB -1.040 37.562 38.487 0.192 0.000 0.983 278 N HN 0.354 nan 8.380 nan 0.000 0.429 279 I N -3.866 116.764 120.570 0.100 0.000 3.059 279 I HA 0.216 4.392 4.170 0.010 0.000 0.270 279 I C -0.407 175.658 176.117 -0.087 0.000 1.238 279 I CA -0.010 61.258 61.300 -0.054 0.000 1.478 279 I CB -0.270 37.606 38.000 -0.206 0.000 1.097 279 I HN -0.147 nan 8.210 nan 0.000 0.455 280 F N 4.116 124.196 119.950 0.217 0.000 2.411 280 F HA 0.504 5.037 4.527 0.009 0.000 0.350 280 F C -2.009 173.966 175.800 0.293 0.000 1.114 280 F CA -2.751 55.425 58.000 0.293 0.000 1.135 280 F CB 0.302 39.478 39.000 0.295 0.000 1.120 280 F HN -0.119 nan 8.300 nan 0.000 0.495 281 P HA 0.178 nan 4.420 nan 0.000 0.277 281 P C -0.737 176.777 177.300 0.357 0.000 1.240 281 P CA -0.330 62.963 63.100 0.321 0.000 0.798 281 P CB 1.317 33.153 31.700 0.226 0.000 0.979 282 V N 0.189 120.240 119.914 0.228 0.000 2.775 282 V HA 0.386 4.512 4.120 0.010 0.000 0.299 282 V C 0.294 176.468 176.094 0.133 0.000 1.062 282 V CA -0.429 61.984 62.300 0.188 0.000 1.063 282 V CB -0.001 31.877 31.823 0.092 0.000 0.994 282 V HN 0.278 nan 8.190 nan 0.000 0.483 283 I N 3.062 123.699 120.570 0.111 0.000 2.362 283 I HA 0.390 4.566 4.170 0.010 0.000 0.289 283 I C 0.262 176.355 176.117 -0.041 0.000 0.994 283 I CA 0.059 61.363 61.300 0.006 0.000 1.158 283 I CB 1.818 39.784 38.000 -0.057 0.000 1.315 283 I HN 0.673 nan 8.210 nan 0.000 0.451 284 S N 7.065 122.712 115.700 -0.087 0.000 2.448 284 S HA 0.558 5.034 4.470 0.010 0.000 0.320 284 S C -0.335 174.124 174.600 -0.236 0.000 1.071 284 S CA -0.568 57.514 58.200 -0.197 0.000 1.113 284 S CB 0.481 63.555 63.200 -0.209 0.000 0.972 284 S HN 0.342 nan 8.310 nan 0.000 0.465 285 L N 4.712 125.734 121.223 -0.335 0.000 2.257 285 L HA 0.434 4.780 4.340 0.010 0.000 0.290 285 L C -1.078 175.492 176.870 -0.500 0.000 1.044 285 L CA -0.710 53.922 54.840 -0.346 0.000 0.810 285 L CB 0.324 42.182 42.059 -0.335 0.000 1.193 285 L HN 0.583 nan 8.230 nan 0.000 0.425 286 Y N 4.246 124.262 120.300 -0.473 0.000 2.404 286 Y HA 0.419 4.975 4.550 0.009 0.000 0.344 286 Y C 0.152 175.733 175.900 -0.531 0.000 0.995 286 Y CA -0.253 57.520 58.100 -0.545 0.000 1.201 286 Y CB 0.809 38.989 38.460 -0.466 0.000 1.151 286 Y HN 0.400 nan 8.280 nan 0.000 0.517 287 L N 4.003 124.811 121.223 -0.693 0.000 2.331 287 L HA 0.459 4.805 4.340 0.010 0.000 0.275 287 L C 0.235 176.839 176.870 -0.444 0.000 1.022 287 L CA -0.920 53.553 54.840 -0.611 0.000 0.812 287 L CB 1.331 42.895 42.059 -0.826 0.000 1.257 287 L HN 0.597 nan 8.230 nan 0.000 0.435 288 M N 1.329 120.845 119.600 -0.140 0.000 2.251 288 M HA 0.143 4.629 4.480 0.010 0.000 0.343 288 M C 0.522 176.920 176.300 0.163 0.000 1.245 288 M CA 0.416 55.729 55.300 0.022 0.000 1.061 288 M CB 0.583 33.224 32.600 0.069 0.000 1.723 288 M HN 0.771 nan 8.290 nan 0.000 0.449 289 G N 3.066 112.011 108.800 0.241 0.000 2.568 289 G HA2 0.251 4.217 3.960 0.010 0.000 0.293 289 G HA3 0.251 4.217 3.960 0.010 0.000 0.293 289 G C -0.001 175.073 174.900 0.290 0.000 1.347 289 G CA -0.390 44.949 45.100 0.398 0.000 1.039 289 G HN 0.875 nan 8.290 nan 0.000 0.523 290 E N -1.730 118.640 120.200 0.283 0.000 2.385 290 E HA 0.115 4.471 4.350 0.010 0.000 0.194 290 E C 0.245 176.929 176.600 0.139 0.000 1.013 290 E CA 0.061 56.570 56.400 0.183 0.000 0.866 290 E CB 0.646 30.433 29.700 0.146 0.000 0.832 290 E HN 0.033 nan 8.360 nan 0.000 0.500 291 V N 1.039 121.049 119.914 0.160 0.000 2.815 291 V HA 0.122 4.248 4.120 0.010 0.000 0.314 291 V C 0.181 176.343 176.094 0.114 0.000 1.064 291 V CA -0.694 61.681 62.300 0.124 0.000 0.952 291 V CB 2.131 34.033 31.823 0.132 0.000 1.020 291 V HN 0.008 nan 8.190 nan 0.000 0.439 292 T N 4.591 119.196 114.554 0.085 0.000 2.905 292 T HA 0.012 4.367 4.350 0.010 0.000 0.299 292 T C 0.793 175.540 174.700 0.079 0.000 1.024 292 T CA 0.572 62.715 62.100 0.072 0.000 1.151 292 T CB -0.344 68.556 68.868 0.054 0.000 0.987 292 T HN 0.820 nan 8.240 nan 0.000 0.535 293 N N 1.601 120.344 118.700 0.073 0.000 2.693 293 N HA -0.157 4.589 4.740 0.010 0.000 0.249 293 N C -0.207 175.362 175.510 0.097 0.000 1.119 293 N CA 0.860 53.953 53.050 0.072 0.000 0.717 293 N CB -0.550 37.971 38.487 0.056 0.000 1.071 293 N HN 0.711 nan 8.380 nan 0.000 0.555 294 Q N 0.640 120.515 119.800 0.125 0.000 2.353 294 Q HA 0.579 4.925 4.340 0.010 0.000 0.268 294 Q C -0.575 175.543 176.000 0.196 0.000 1.045 294 Q CA -0.293 55.613 55.803 0.171 0.000 0.811 294 Q CB 1.854 30.712 28.738 0.200 0.000 1.305 294 Q HN 0.301 nan 8.270 nan 0.000 0.447 295 S N 2.530 118.362 115.700 0.219 0.000 2.697 295 S HA 0.880 5.356 4.470 0.010 0.000 0.289 295 S C -0.759 173.984 174.600 0.238 0.000 1.149 295 S CA -0.693 57.614 58.200 0.179 0.000 0.850 295 S CB 1.334 64.578 63.200 0.073 0.000 1.151 295 S HN 0.568 nan 8.310 nan 0.000 0.491 296 F N -1.148 118.765 119.950 -0.062 0.000 2.643 296 F HA 0.877 5.410 4.527 0.010 0.000 0.314 296 F C -0.697 174.823 175.800 -0.466 0.000 1.096 296 F CA -1.284 56.539 58.000 -0.296 0.000 0.953 296 F CB 1.421 40.053 39.000 -0.615 0.000 1.345 296 F HN 0.945 nan 8.300 nan 0.000 0.468 297 R N 2.132 122.278 120.500 -0.590 0.000 2.711 297 R HA 0.851 5.196 4.340 0.010 0.000 0.284 297 R C -1.475 174.492 176.300 -0.555 0.000 0.968 297 R CA -0.918 54.611 56.100 -0.951 0.000 0.924 297 R CB 2.260 31.543 30.300 -1.695 0.000 1.162 297 R HN 0.952 nan 8.270 nan 0.000 0.465 298 I N -0.811 119.390 120.570 -0.615 0.000 2.406 298 I HA 0.439 4.615 4.170 0.010 0.000 0.290 298 I C -0.876 175.079 176.117 -0.271 0.000 0.999 298 I CA -0.688 60.308 61.300 -0.506 0.000 1.124 298 I CB 2.446 39.892 38.000 -0.922 0.000 1.289 298 I HN 0.481 nan 8.210 nan 0.000 0.441 299 T N 7.337 121.879 114.554 -0.020 0.000 2.744 299 T HA 0.516 4.872 4.350 0.010 0.000 0.291 299 T C 0.090 174.895 174.700 0.175 0.000 0.957 299 T CA -0.298 61.819 62.100 0.028 0.000 1.002 299 T CB 0.772 69.640 68.868 -0.001 0.000 0.919 299 T HN 0.330 nan 8.240 nan 0.000 0.468 300 I N 4.540 125.182 120.570 0.120 0.000 2.331 300 I HA 0.329 4.505 4.170 0.010 0.000 0.292 300 I C 0.381 176.572 176.117 0.123 0.000 0.998 300 I CA -0.722 60.665 61.300 0.146 0.000 1.267 300 I CB 0.716 38.822 38.000 0.176 0.000 1.386 300 I HN 0.473 nan 8.210 nan 0.000 0.476 301 L N 8.027 129.259 121.223 0.016 0.000 2.399 301 L HA 0.292 4.638 4.340 0.010 0.000 0.266 301 L C -0.962 175.826 176.870 -0.137 0.000 1.114 301 L CA -1.429 53.374 54.840 -0.062 0.000 0.804 301 L CB 0.585 42.525 42.059 -0.199 0.000 1.146 301 L HN 0.344 nan 8.230 nan 0.000 0.451 302 P HA -0.205 nan 4.420 nan 0.000 0.217 302 P C 0.958 177.915 177.300 -0.571 0.000 1.148 302 P CA 1.237 63.939 63.100 -0.664 0.000 0.828 302 P CB 0.251 31.910 31.700 -0.068 0.000 0.783 303 Q N -0.430 119.069 119.800 -0.502 0.000 2.297 303 Q HA -0.154 4.191 4.340 0.010 0.000 0.208 303 Q C 2.386 178.214 176.000 -0.286 0.000 0.981 303 Q CA 1.450 56.903 55.803 -0.582 0.000 0.876 303 Q CB -0.557 27.702 28.738 -0.798 0.000 0.921 303 Q HN 0.460 nan 8.270 nan 0.000 0.446 304 Q N -1.251 118.401 119.800 -0.246 0.000 2.061 304 Q HA -0.079 4.266 4.340 0.010 0.000 0.195 304 Q C 1.227 177.212 176.000 -0.025 0.000 0.967 304 Q CA 1.116 56.862 55.803 -0.096 0.000 0.829 304 Q CB 0.028 28.745 28.738 -0.035 0.000 0.900 304 Q HN 0.684 nan 8.270 nan 0.000 0.450 305 Y N -1.068 119.221 120.300 -0.019 0.000 2.502 305 Y HA 0.332 4.888 4.550 0.010 0.000 0.295 305 Y C -0.002 175.873 175.900 -0.041 0.000 1.193 305 Y CA -0.033 58.030 58.100 -0.062 0.000 1.295 305 Y CB -0.072 38.328 38.460 -0.100 0.000 1.059 305 Y HN -0.127 nan 8.280 nan 0.000 0.514 306 L N 2.753 123.896 121.223 -0.132 0.000 2.387 306 L HA 0.412 4.757 4.340 0.010 0.000 0.259 306 L C -0.016 176.991 176.870 0.229 0.000 1.050 306 L CA -0.502 54.358 54.840 0.033 0.000 0.922 306 L CB 0.815 42.768 42.059 -0.176 0.000 1.280 306 L HN 0.087 nan 8.230 nan 0.000 0.449 307 R N 3.375 124.005 120.500 0.217 0.000 2.401 307 R HA 0.237 4.583 4.340 0.010 0.000 0.299 307 R C -2.331 174.133 176.300 0.273 0.000 1.064 307 R CA -1.388 54.837 56.100 0.208 0.000 1.000 307 R CB 0.851 31.217 30.300 0.110 0.000 0.973 307 R HN 0.157 nan 8.270 nan 0.000 0.438 308 P HA 0.073 nan 4.420 nan 0.000 0.276 308 P C -1.123 176.136 177.300 -0.068 0.000 1.243 308 P CA -0.182 62.903 63.100 -0.024 0.000 0.768 308 P CB 1.089 32.802 31.700 0.021 0.000 0.856 309 V N 1.132 120.962 119.914 -0.139 0.000 2.680 309 V HA 0.638 4.764 4.120 0.010 0.000 0.309 309 V C 0.594 176.622 176.094 -0.110 0.000 1.052 309 V CA -1.069 61.180 62.300 -0.084 0.000 0.908 309 V CB 1.180 32.978 31.823 -0.042 0.000 1.001 309 V HN 0.514 nan 8.190 nan 0.000 0.431 310 E N 1.067 121.223 120.200 -0.073 0.000 2.338 310 E HA 0.484 4.840 4.350 0.010 0.000 0.272 310 E C 0.153 176.717 176.600 -0.060 0.000 1.029 310 E CA 0.273 56.634 56.400 -0.066 0.000 0.872 310 E CB 0.052 29.724 29.700 -0.047 0.000 1.015 310 E HN 1.082 nan 8.360 nan 0.000 0.417 316 Q N 0.846 120.637 119.800 -0.014 0.000 2.381 316 Q HA 0.607 4.952 4.340 0.010 0.000 0.243 316 Q C -0.596 175.401 176.000 -0.006 0.000 1.154 316 Q CA 0.115 55.912 55.803 -0.010 0.000 0.899 316 Q CB -0.425 28.311 28.738 -0.002 0.000 1.396 316 Q HN 0.698 nan 8.270 nan 0.000 0.485 317 D N 0.199 120.589 120.400 -0.016 0.000 2.599 317 D HA 0.356 5.002 4.640 0.010 0.000 0.252 317 D C -1.470 174.810 176.300 -0.032 0.000 1.232 317 D CA -0.564 53.431 54.000 -0.008 0.000 0.819 317 D CB 1.735 42.524 40.800 -0.019 0.000 1.401 317 D HN 0.466 nan 8.370 nan 0.000 0.429 318 D N 0.862 121.264 120.400 0.003 0.000 2.380 318 D HA 0.299 4.945 4.640 0.010 0.000 0.230 318 D C -0.536 175.649 176.300 -0.192 0.000 1.154 318 D CA 0.095 54.054 54.000 -0.068 0.000 0.859 318 D CB 0.432 41.328 40.800 0.160 0.000 1.045 318 D HN 0.157 nan 8.370 nan 0.000 0.495 319 c N 3.210 121.548 118.600 -0.437 0.000 2.417 319 c HA 0.565 5.141 4.570 0.010 0.000 0.324 319 c C -0.535 173.225 174.090 -0.550 0.000 1.240 319 c CA -0.738 55.375 56.329 -0.359 0.000 1.632 319 c CB 0.033 42.425 42.510 -0.197 0.000 2.241 319 c HN 0.498 nan 8.230 nan 0.000 0.499 320 Y N 0.665 120.970 120.300 0.008 0.000 2.545 320 Y HA 0.603 5.159 4.550 0.009 0.000 0.348 320 Y C -0.023 175.975 175.900 0.164 0.000 1.002 320 Y CA -0.865 57.290 58.100 0.092 0.000 1.039 320 Y CB 1.385 39.926 38.460 0.135 0.000 1.271 320 Y HN 0.512 nan 8.280 nan 0.000 0.467 321 K N 1.469 122.068 120.400 0.332 0.000 2.270 321 K HA 0.456 4.781 4.320 0.010 0.000 0.255 321 K C -1.426 175.306 176.600 0.221 0.000 0.936 321 K CA -0.741 55.712 56.287 0.276 0.000 0.809 321 K CB 0.947 33.531 32.500 0.140 0.000 1.131 321 K HN 0.552 nan 8.250 nan 0.000 0.427 322 F N 3.565 123.368 119.950 -0.244 0.000 2.519 322 F HA 0.211 4.743 4.527 0.009 0.000 0.375 322 F C 0.378 176.117 175.800 -0.102 0.000 1.084 322 F CA -0.203 57.553 58.000 -0.407 0.000 1.147 322 F CB 0.457 38.795 39.000 -1.103 0.000 1.088 322 F HN 0.645 nan 8.300 nan 0.000 0.555 323 A N 7.793 130.411 122.820 -0.336 0.000 2.640 323 A HA 0.395 4.721 4.320 0.010 0.000 0.282 323 A C 0.072 177.445 177.584 -0.351 0.000 1.357 323 A CA -0.214 51.688 52.037 -0.225 0.000 0.946 323 A CB -1.092 17.880 19.000 -0.047 0.000 1.065 323 A HN 0.616 nan 8.150 nan 0.000 0.541 324 I N 0.729 120.855 120.570 -0.741 0.000 2.418 324 I HA 0.292 4.467 4.170 0.010 0.000 0.287 324 I C -0.396 175.709 176.117 -0.019 0.000 1.008 324 I CA -0.173 60.873 61.300 -0.423 0.000 1.104 324 I CB 2.163 39.826 38.000 -0.562 0.000 1.264 324 I HN 0.082 nan 8.210 nan 0.000 0.438 325 S N 4.383 120.089 115.700 0.009 0.000 2.578 325 S HA 0.441 4.917 4.470 0.010 0.000 0.301 325 S C -0.552 173.795 174.600 -0.421 0.000 1.091 325 S CA -0.768 57.360 58.200 -0.120 0.000 1.032 325 S CB 1.811 64.946 63.200 -0.110 0.000 1.064 325 S HN 0.649 nan 8.310 nan 0.000 0.508 326 Q N 1.002 120.227 119.800 -0.958 0.000 2.327 326 Q HA 0.533 4.879 4.340 0.010 0.000 0.254 326 Q C -0.468 175.324 176.000 -0.348 0.000 0.952 326 Q CA -0.061 55.180 55.803 -0.936 0.000 0.884 326 Q CB 0.814 28.938 28.738 -1.022 0.000 1.224 326 Q HN 0.548 nan 8.270 nan 0.000 0.422 327 S N 1.269 116.854 115.700 -0.192 0.000 2.570 327 S HA 0.503 4.979 4.470 0.010 0.000 0.286 327 S C -0.292 174.269 174.600 -0.066 0.000 1.099 327 S CA -0.166 57.971 58.200 -0.105 0.000 0.913 327 S CB 1.581 64.736 63.200 -0.075 0.000 1.085 327 S HN 0.803 nan 8.310 nan 0.000 0.480 328 S N 0.717 116.377 115.700 -0.067 0.000 2.603 328 S HA 0.140 4.616 4.470 0.010 0.000 0.232 328 S C 0.658 175.190 174.600 -0.113 0.000 1.016 328 S CA 0.338 58.501 58.200 -0.061 0.000 0.976 328 S CB -0.065 63.113 63.200 -0.038 0.000 0.921 328 S HN 0.819 nan 8.310 nan 0.000 0.516 329 T N -1.168 113.312 114.554 -0.123 0.000 3.252 329 T HA 0.632 4.988 4.350 0.010 0.000 0.286 329 T C 0.929 175.513 174.700 -0.193 0.000 1.013 329 T CA 0.019 62.022 62.100 -0.161 0.000 0.914 329 T CB 0.094 68.882 68.868 -0.134 0.000 1.131 329 T HN 1.201 nan 8.240 nan 0.000 0.529 330 G N 1.286 109.985 108.800 -0.169 0.000 2.685 330 G HA2 -0.085 3.881 3.960 0.010 0.000 0.387 330 G HA3 -0.085 3.881 3.960 0.010 0.000 0.387 330 G C -0.395 174.462 174.900 -0.073 0.000 1.324 330 G CA -0.689 44.336 45.100 -0.125 0.000 0.878 330 G HN 0.461 nan 8.290 nan 0.000 0.527 331 T N 0.101 114.636 114.554 -0.031 0.000 2.901 331 T HA 0.450 4.806 4.350 0.010 0.000 0.301 331 T C 0.410 175.084 174.700 -0.042 0.000 1.012 331 T CA 0.291 62.384 62.100 -0.012 0.000 1.135 331 T CB 1.217 70.097 68.868 0.021 0.000 0.936 331 T HN 1.134 nan 8.240 nan 0.000 0.539 332 V N 5.329 125.226 119.914 -0.028 0.000 2.349 332 V HA 0.281 4.407 4.120 0.010 0.000 0.284 332 V C 0.103 176.206 176.094 0.015 0.000 1.014 332 V CA -0.634 61.655 62.300 -0.019 0.000 0.826 332 V CB 1.256 33.062 31.823 -0.028 0.000 1.009 332 V HN 0.908 nan 8.190 nan 0.000 0.431 333 M N 4.644 124.269 119.600 0.041 0.000 2.775 333 M HA 0.312 4.798 4.480 0.010 0.000 0.313 333 M C 1.067 177.426 176.300 0.098 0.000 1.429 333 M CA 0.248 55.588 55.300 0.067 0.000 1.494 333 M CB 0.246 32.899 32.600 0.088 0.000 1.274 333 M HN 0.795 nan 8.290 nan 0.000 0.491 334 G N 0.984 109.831 108.800 0.079 0.000 2.553 334 G HA2 0.417 4.382 3.960 0.010 0.000 0.278 334 G HA3 0.417 4.382 3.960 0.010 0.000 0.278 334 G C 0.883 175.852 174.900 0.114 0.000 1.349 334 G CA -0.034 45.119 45.100 0.088 0.000 1.037 334 G HN 0.750 nan 8.290 nan 0.000 0.508 335 A N -1.285 121.607 122.820 0.121 0.000 1.978 335 A HA -0.017 4.309 4.320 0.010 0.000 0.220 335 A C 2.526 180.195 177.584 0.142 0.000 1.170 335 A CA 1.842 53.967 52.037 0.147 0.000 0.636 335 A CB -0.637 18.516 19.000 0.255 0.000 0.810 335 A HN 0.505 nan 8.150 nan 0.000 0.448 336 V N 0.388 120.374 119.914 0.120 0.000 2.332 336 V HA -0.252 3.874 4.120 0.010 0.000 0.248 336 V C 2.408 178.565 176.094 0.106 0.000 1.055 336 V CA 1.905 64.265 62.300 0.099 0.000 1.038 336 V CB -0.488 31.381 31.823 0.077 0.000 0.651 336 V HN 0.541 nan 8.190 nan 0.000 0.450 337 I N -0.843 119.805 120.570 0.130 0.000 2.202 337 I HA -0.207 3.968 4.170 0.010 0.000 0.242 337 I C 2.358 178.649 176.117 0.290 0.000 1.091 337 I CA 1.818 63.230 61.300 0.186 0.000 1.368 337 I CB -1.029 37.061 38.000 0.149 0.000 1.058 337 I HN 0.308 nan 8.210 nan 0.000 0.410 338 M N -0.058 119.689 119.600 0.244 0.000 2.374 338 M HA -0.183 4.303 4.480 0.010 0.000 0.264 338 M C 2.022 178.421 176.300 0.166 0.000 1.067 338 M CA 1.194 56.653 55.300 0.265 0.000 1.103 338 M CB -0.325 32.366 32.600 0.151 0.000 1.402 338 M HN 0.173 nan 8.290 nan 0.000 0.444 339 E N 0.281 120.528 120.200 0.078 0.000 2.049 339 E HA -0.174 4.182 4.350 0.010 0.000 0.198 339 E C 1.892 178.445 176.600 -0.078 0.000 1.007 339 E CA 1.435 57.840 56.400 0.009 0.000 0.809 339 E CB -0.257 29.460 29.700 0.028 0.000 0.749 339 E HN 0.586 nan 8.360 nan 0.000 0.450 340 G N -1.014 107.628 108.800 -0.264 0.000 2.848 340 G HA2 0.021 3.987 3.960 0.010 0.000 0.208 340 G HA3 0.021 3.987 3.960 0.010 0.000 0.208 340 G C -0.097 174.443 174.900 -0.599 0.000 1.152 340 G CA -0.034 44.767 45.100 -0.499 0.000 0.789 340 G HN 0.016 nan 8.290 nan 0.000 0.531 341 F N -2.085 117.934 119.950 0.115 0.000 2.563 341 F HA 0.426 4.959 4.527 0.009 0.000 0.316 341 F C -0.737 175.147 175.800 0.140 0.000 1.076 341 F CA -1.656 56.432 58.000 0.147 0.000 0.921 341 F CB 1.774 40.905 39.000 0.218 0.000 1.209 341 F HN -0.103 nan 8.300 nan 0.000 0.462 342 Y N 2.955 123.364 120.300 0.181 0.000 2.452 342 Y HA 0.537 5.092 4.550 0.010 0.000 0.348 342 Y C -0.736 175.043 175.900 -0.201 0.000 0.985 342 Y CA -1.088 57.005 58.100 -0.011 0.000 1.214 342 Y CB 0.506 38.951 38.460 -0.024 0.000 1.136 342 Y HN 0.264 nan 8.280 nan 0.000 0.523 343 V N 7.543 127.124 119.914 -0.555 0.000 2.347 343 V HA 0.313 4.439 4.120 0.010 0.000 0.280 343 V C -0.454 175.034 176.094 -1.011 0.000 1.021 343 V CA -0.964 60.803 62.300 -0.888 0.000 0.847 343 V CB 1.166 32.535 31.823 -0.758 0.000 0.990 343 V HN 0.498 nan 8.190 nan 0.000 0.444 344 V N 5.813 125.079 119.914 -1.080 0.000 2.370 344 V HA 0.402 4.528 4.120 0.010 0.000 0.279 344 V C -0.323 175.262 176.094 -0.847 0.000 1.029 344 V CA -0.278 61.531 62.300 -0.818 0.000 0.870 344 V CB 1.124 32.592 31.823 -0.592 0.000 0.984 344 V HN 0.720 nan 8.190 nan 0.000 0.451 345 F N 2.811 122.271 119.950 -0.817 0.000 2.425 345 F HA 0.278 4.811 4.527 0.009 0.000 0.354 345 F C 0.825 176.326 175.800 -0.497 0.000 1.162 345 F CA -0.455 57.028 58.000 -0.861 0.000 1.250 345 F CB 0.406 38.399 39.000 -1.679 0.000 1.579 345 F HN 0.424 nan 8.300 nan 0.000 0.589 346 D N 2.581 122.906 120.400 -0.124 0.000 2.551 346 D HA 0.090 4.736 4.640 0.010 0.000 0.223 346 D C 1.419 177.774 176.300 0.092 0.000 1.144 346 D CA 0.140 54.136 54.000 -0.007 0.000 1.025 346 D CB 0.249 41.044 40.800 -0.008 0.000 1.085 346 D HN 0.424 nan 8.370 nan 0.000 0.506 347 R N 1.499 122.097 120.500 0.164 0.000 2.096 347 R HA -0.084 4.262 4.340 0.010 0.000 0.235 347 R C 2.129 178.566 176.300 0.229 0.000 1.127 347 R CA 1.341 57.626 56.100 0.309 0.000 0.968 347 R CB -0.045 30.480 30.300 0.375 0.000 0.861 347 R HN 0.331 nan 8.270 nan 0.000 0.440 348 A N 1.135 124.054 122.820 0.165 0.000 1.908 348 A HA -0.150 4.176 4.320 0.010 0.000 0.218 348 A C 1.842 179.465 177.584 0.065 0.000 1.181 348 A CA 1.325 53.430 52.037 0.113 0.000 0.627 348 A CB -0.211 18.845 19.000 0.092 0.000 0.818 348 A HN 0.195 nan 8.150 nan 0.000 0.445 349 R N -1.647 118.872 120.500 0.032 0.000 2.427 349 R HA 0.197 4.543 4.340 0.010 0.000 0.262 349 R C -0.138 176.166 176.300 0.008 0.000 0.943 349 R CA 0.073 56.163 56.100 -0.016 0.000 1.081 349 R CB 0.059 30.296 30.300 -0.105 0.000 1.166 349 R HN 0.470 nan 8.270 nan 0.000 0.534 350 K N 1.711 122.153 120.400 0.071 0.000 3.148 350 K HA -0.224 4.101 4.320 0.010 0.000 0.267 350 K C -1.110 175.556 176.600 0.111 0.000 0.996 350 K CA 0.868 57.217 56.287 0.103 0.000 0.737 350 K CB -0.643 31.894 32.500 0.061 0.000 1.308 350 K HN 0.402 nan 8.250 nan 0.000 0.470 351 R N -0.591 119.978 120.500 0.114 0.000 2.739 351 R HA 0.623 4.969 4.340 0.010 0.000 0.271 351 R C -0.818 175.554 176.300 0.120 0.000 1.010 351 R CA -1.158 55.026 56.100 0.139 0.000 0.897 351 R CB 1.113 31.474 30.300 0.103 0.000 1.236 351 R HN 0.043 nan 8.270 nan 0.000 0.466 352 I N 1.069 121.693 120.570 0.091 0.000 2.406 352 I HA 0.427 4.603 4.170 0.010 0.000 0.290 352 I C 0.213 176.165 176.117 -0.276 0.000 0.999 352 I CA -0.789 60.369 61.300 -0.236 0.000 1.124 352 I CB 2.235 39.999 38.000 -0.393 0.000 1.289 352 I HN 0.851 nan 8.210 nan 0.000 0.441 353 G N 5.439 113.844 108.800 -0.659 0.000 2.367 353 G HA2 0.673 4.639 3.960 0.010 0.000 0.314 353 G HA3 0.673 4.639 3.960 0.010 0.000 0.314 353 G C -1.205 173.081 174.900 -1.024 0.000 1.130 353 G CA -0.197 44.234 45.100 -1.115 0.000 0.864 353 G HN 0.342 nan 8.290 nan 0.000 0.486 354 F N 0.705 120.282 119.950 -0.623 0.000 2.540 354 F HA 0.715 5.247 4.527 0.009 0.000 0.317 354 F C 0.460 176.059 175.800 -0.336 0.000 1.104 354 F CA -0.421 57.327 58.000 -0.420 0.000 0.913 354 F CB 2.685 41.489 39.000 -0.325 0.000 1.170 354 F HN 0.720 nan 8.300 nan 0.000 0.450 355 A N 1.513 124.336 122.820 0.005 0.000 2.569 355 A HA 0.792 5.118 4.320 0.010 0.000 0.290 355 A C -1.542 176.268 177.584 0.377 0.000 1.136 355 A CA -0.828 51.280 52.037 0.118 0.000 0.710 355 A CB 1.188 20.142 19.000 -0.077 0.000 1.303 355 A HN 0.422 nan 8.150 nan 0.000 0.413 356 V N 1.835 121.969 119.914 0.365 0.000 2.479 356 V HA 0.306 4.432 4.120 0.010 0.000 0.281 356 V C 1.147 177.411 176.094 0.283 0.000 1.031 356 V CA 0.263 62.765 62.300 0.336 0.000 1.038 356 V CB 0.819 32.747 31.823 0.175 0.000 0.981 356 V HN 0.920 nan 8.190 nan 0.000 0.478 357 S N 4.326 120.176 115.700 0.251 0.000 2.579 357 S HA 0.354 4.830 4.470 0.010 0.000 0.275 357 S C 1.388 176.112 174.600 0.206 0.000 1.345 357 S CA 0.028 58.353 58.200 0.208 0.000 1.031 357 S CB 1.287 64.580 63.200 0.156 0.000 0.892 357 S HN 0.969 nan 8.310 nan 0.000 0.529 358 A N 2.006 124.895 122.820 0.115 0.000 2.119 358 A HA 0.042 4.368 4.320 0.010 0.000 0.217 358 A C 1.571 179.175 177.584 0.032 0.000 1.153 358 A CA 0.934 53.027 52.037 0.094 0.000 0.692 358 A CB -1.012 17.985 19.000 -0.006 0.000 0.799 358 A HN 1.190 nan 8.150 nan 0.000 0.458 359 c N 0.709 119.316 118.600 0.012 0.000 2.438 359 c HA 0.496 5.072 4.570 0.010 0.000 0.366 359 c C 0.487 174.531 174.090 -0.077 0.000 1.390 359 c CA -1.078 55.208 56.329 -0.071 0.000 1.725 359 c CB -2.315 40.172 42.510 -0.037 0.000 2.664 359 c HN 0.575 nan 8.230 nan 0.000 0.578 360 H N -0.835 118.228 119.070 -0.012 0.000 2.652 360 H HA 0.428 4.990 4.556 0.009 0.000 0.349 360 H C -0.568 174.724 175.328 -0.060 0.000 1.099 360 H CA -0.603 55.408 56.048 -0.061 0.000 1.417 360 H CB 0.969 30.699 29.762 -0.053 0.000 1.457 360 H HN 0.276 nan 8.280 nan 0.000 0.568 361 V N 5.928 125.781 119.914 -0.102 0.000 2.352 361 V HA -0.010 4.116 4.120 0.010 0.000 0.253 361 V C 0.867 176.821 176.094 -0.234 0.000 1.083 361 V CA -0.542 61.599 62.300 -0.263 0.000 0.993 361 V CB -1.157 30.500 31.823 -0.277 0.000 1.111 361 V HN 0.800 nan 8.190 nan 0.000 0.490 362 H N 1.782 120.809 119.070 -0.072 0.000 2.767 362 H HA 0.391 4.953 4.556 0.010 0.000 0.316 362 H C -0.497 174.744 175.328 -0.145 0.000 1.059 362 H CA -0.781 55.262 56.048 -0.008 0.000 1.461 362 H CB 1.305 31.128 29.762 0.102 0.000 1.475 362 H HN 0.523 nan 8.280 nan 0.000 0.531 363 D N 1.949 122.280 120.400 -0.114 0.000 2.312 363 D HA -0.026 4.620 4.640 0.010 0.000 0.248 363 D C 0.936 177.205 176.300 -0.050 0.000 1.086 363 D CA -0.345 53.531 54.000 -0.206 0.000 0.948 363 D CB 1.630 42.204 40.800 -0.376 0.000 1.162 363 D HN 0.760 nan 8.370 nan 0.000 0.446 364 E N 0.880 121.099 120.200 0.031 0.000 2.106 364 E HA -0.167 4.189 4.350 0.010 0.000 0.192 364 E C 1.399 178.116 176.600 0.196 0.000 0.984 364 E CA 1.382 57.874 56.400 0.153 0.000 0.806 364 E CB 0.002 29.842 29.700 0.233 0.000 0.750 364 E HN 0.593 nan 8.360 nan 0.000 0.458 365 F N -2.165 117.804 119.950 0.033 0.000 2.746 365 F HA 0.459 4.992 4.527 0.009 0.000 0.313 365 F C 0.568 176.384 175.800 0.027 0.000 1.095 365 F CA -0.751 57.267 58.000 0.031 0.000 1.224 365 F CB 0.451 39.473 39.000 0.036 0.000 1.060 365 F HN -0.324 nan 8.300 nan 0.000 0.584 366 R N 0.505 120.654 120.500 -0.585 0.000 2.873 366 R HA 0.736 5.082 4.340 0.010 0.000 0.264 366 R C -1.105 175.056 176.300 -0.232 0.000 1.026 366 R CA -0.744 55.097 56.100 -0.433 0.000 1.002 366 R CB 2.019 31.938 30.300 -0.635 0.000 1.174 366 R HN 0.055 nan 8.270 nan 0.000 0.488 367 T N 0.265 114.728 114.554 -0.153 0.000 2.991 367 T HA 0.401 4.757 4.350 0.010 0.000 0.303 367 T C -0.718 173.929 174.700 -0.088 0.000 1.015 367 T CA -0.834 61.197 62.100 -0.115 0.000 1.007 367 T CB 1.820 70.633 68.868 -0.092 0.000 1.034 367 T HN 0.691 nan 8.240 nan 0.000 0.446 368 A N 2.304 125.061 122.820 -0.106 0.000 2.520 368 A HA 0.708 5.033 4.320 0.010 0.000 0.245 368 A C 0.460 178.071 177.584 0.044 0.000 1.072 368 A CA -0.137 51.861 52.037 -0.065 0.000 0.761 368 A CB -0.297 18.554 19.000 -0.248 0.000 1.004 368 A HN 1.348 nan 8.150 nan 0.000 0.499 369 A N 1.797 124.737 122.820 0.201 0.000 2.587 369 A HA 0.677 5.003 4.320 0.010 0.000 0.293 369 A C -1.073 176.633 177.584 0.203 0.000 1.087 369 A CA -0.465 51.688 52.037 0.194 0.000 0.692 369 A CB 1.475 20.519 19.000 0.073 0.000 1.291 369 A HN 1.327 nan 8.150 nan 0.000 0.407 370 V N 1.513 121.512 119.914 0.141 0.000 2.349 370 V HA 0.480 4.605 4.120 0.010 0.000 0.284 370 V C -0.416 175.658 176.094 -0.033 0.000 1.014 370 V CA -0.267 62.041 62.300 0.013 0.000 0.826 370 V CB 0.763 32.632 31.823 0.077 0.000 1.009 370 V HN 0.906 nan 8.190 nan 0.000 0.431 371 E N 2.435 122.547 120.200 -0.148 0.000 2.212 371 E HA 0.847 5.203 4.350 0.010 0.000 0.268 371 E C 0.151 176.562 176.600 -0.316 0.000 0.902 371 E CA -0.424 55.905 56.400 -0.118 0.000 0.779 371 E CB 2.565 32.310 29.700 0.075 0.000 1.172 371 E HN 0.896 nan 8.360 nan 0.000 0.409 372 G N 1.987 110.484 108.800 -0.505 0.000 2.506 372 G HA2 0.438 4.404 3.960 0.010 0.000 0.292 372 G HA3 0.438 4.404 3.960 0.010 0.000 0.292 372 G C -2.870 171.864 174.900 -0.276 0.000 1.425 372 G CA -0.851 43.811 45.100 -0.730 0.000 0.788 372 G HN 0.390 nan 8.290 nan 0.000 0.490 373 P HA 0.762 nan 4.420 nan 0.000 0.281 373 P C -1.458 175.689 177.300 -0.254 0.000 1.264 373 P CA -0.535 62.490 63.100 -0.125 0.000 0.824 373 P CB 1.303 33.104 31.700 0.168 0.000 1.092 374 F N -0.952 118.991 119.950 -0.012 0.000 2.561 374 F HA 0.355 4.889 4.527 0.010 0.000 0.321 374 F C 0.133 175.957 175.800 0.041 0.000 1.065 374 F CA -0.880 57.139 58.000 0.031 0.000 0.934 374 F CB 1.890 40.942 39.000 0.086 0.000 1.215 374 F HN 0.027 nan 8.300 nan 0.000 0.471 375 V N 0.008 120.047 119.914 0.210 0.000 2.432 375 V HA 0.698 4.824 4.120 0.010 0.000 0.275 375 V C -0.468 175.687 176.094 0.101 0.000 1.043 375 V CA -0.372 62.005 62.300 0.127 0.000 0.925 375 V CB 0.716 32.585 31.823 0.077 0.000 0.985 375 V HN 0.776 nan 8.190 nan 0.000 0.466 376 T N 6.176 120.773 114.554 0.071 0.000 2.937 376 T HA 0.592 4.948 4.350 0.010 0.000 0.297 376 T C -0.383 174.332 174.700 0.025 0.000 0.991 376 T CA -0.411 61.703 62.100 0.023 0.000 0.990 376 T CB 1.238 70.107 68.868 0.002 0.000 0.991 376 T HN 0.564 nan 8.240 nan 0.000 0.440 377 L N 2.483 123.713 121.223 0.011 0.000 2.399 377 L HA 0.412 4.758 4.340 0.010 0.000 0.266 377 L C 0.283 177.159 176.870 0.009 0.000 1.114 377 L CA -0.648 54.200 54.840 0.013 0.000 0.804 377 L CB 0.368 42.432 42.059 0.008 0.000 1.146 377 L HN 0.743 nan 8.230 nan 0.000 0.451 378 D N 2.370 122.778 120.400 0.013 0.000 2.697 378 D HA -0.215 4.431 4.640 0.010 0.000 0.238 378 D C 0.991 177.300 176.300 0.015 0.000 1.152 378 D CA 0.641 54.648 54.000 0.011 0.000 0.666 378 D CB -0.347 40.455 40.800 0.003 0.000 1.037 378 D HN 0.640 nan 8.370 nan 0.000 0.423 379 M N -0.478 119.136 119.600 0.025 0.000 2.254 379 M HA -0.139 4.347 4.480 0.010 0.000 0.265 379 M C 2.060 178.382 176.300 0.037 0.000 1.066 379 M CA 1.228 56.547 55.300 0.032 0.000 1.123 379 M CB -0.051 32.574 32.600 0.042 0.000 1.388 379 M HN -0.051 nan 8.290 nan 0.000 0.425 380 E N 0.955 121.175 120.200 0.034 0.000 2.268 380 E HA -0.166 4.190 4.350 0.010 0.000 0.195 380 E C 0.828 177.445 176.600 0.028 0.000 0.995 380 E CA 1.097 57.517 56.400 0.033 0.000 0.836 380 E CB -0.029 29.686 29.700 0.025 0.000 0.763 380 E HN 0.413 nan 8.360 nan 0.000 0.491 381 D N -1.700 118.714 120.400 0.022 0.000 2.363 381 D HA -0.054 4.592 4.640 0.010 0.000 0.220 381 D C 0.958 177.275 176.300 0.028 0.000 0.994 381 D CA 0.382 54.393 54.000 0.018 0.000 0.890 381 D CB 0.065 40.869 40.800 0.006 0.000 0.906 381 D HN 0.260 nan 8.370 nan 0.000 0.530 382 c N 0.456 119.080 118.600 0.040 0.000 2.495 382 c HA 0.225 4.801 4.570 0.010 0.000 0.275 382 c C 1.666 175.814 174.090 0.096 0.000 1.392 382 c CA -0.221 56.141 56.329 0.055 0.000 1.766 382 c CB -1.013 41.536 42.510 0.065 0.000 1.933 382 c HN 0.306 nan 8.230 nan 0.000 0.519 383 G N -0.594 108.262 108.800 0.094 0.000 2.378 383 G HA2 0.356 4.322 3.960 0.010 0.000 0.255 383 G HA3 0.356 4.322 3.960 0.010 0.000 0.255 383 G C -0.866 174.125 174.900 0.152 0.000 1.270 383 G CA 0.089 45.263 45.100 0.124 0.000 0.876 383 G HN 0.431 nan 8.290 nan 0.000 0.521 384 Y N 3.151 123.498 120.300 0.078 0.000 2.304 384 Y HA 0.374 4.930 4.550 0.010 0.000 0.328 384 Y C 0.330 176.268 175.900 0.063 0.000 1.123 384 Y CA -0.566 57.585 58.100 0.085 0.000 1.218 384 Y CB 0.791 39.327 38.460 0.127 0.000 1.207 384 Y HN 0.509 nan 8.280 nan 0.000 0.495 385 N N 0.000 118.289 118.700 -0.685 0.000 1.763 385 N HA 0.000 4.746 4.740 0.010 0.000 0.220 385 N CA 0.000 52.737 53.050 -0.521 0.000 0.885 385 N CB 0.000 38.331 38.487 -0.260 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667