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 3dv1_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.650 176.600 0.083 0.000 1.382 1 E CA 0.000 56.442 56.400 0.070 0.000 0.976 1 E CB 0.000 29.752 29.700 0.086 0.000 0.812 2 M N 0.985 120.631 119.600 0.075 0.000 2.414 2 M HA 0.165 4.651 4.480 0.009 0.000 0.251 2 M C 0.483 176.814 176.300 0.052 0.000 1.116 2 M CA 0.259 55.609 55.300 0.083 0.000 1.056 2 M CB 1.069 33.726 32.600 0.096 0.000 1.388 2 M HN -0.193 nan 8.290 nan 0.000 0.487 3 V N 2.647 122.583 119.914 0.037 0.000 2.673 3 V HA -0.088 4.037 4.120 0.009 0.000 0.303 3 V C 0.327 176.416 176.094 -0.008 0.000 1.046 3 V CA 0.592 62.906 62.300 0.023 0.000 1.126 3 V CB 0.254 32.085 31.823 0.014 0.000 0.934 3 V HN 0.534 nan 8.190 nan 0.000 0.487 4 D N 2.550 122.947 120.400 -0.004 0.000 2.981 4 D HA -0.167 4.478 4.640 0.009 0.000 0.223 4 D C 0.886 177.153 176.300 -0.055 0.000 1.151 4 D CA 1.245 55.228 54.000 -0.027 0.000 0.827 4 D CB -1.077 39.697 40.800 -0.043 0.000 1.101 4 D HN 0.938 nan 8.370 nan 0.000 0.426 5 N N 0.242 118.925 118.700 -0.028 0.000 2.383 5 N HA -0.008 4.737 4.740 0.009 0.000 0.192 5 N C 0.296 175.806 175.510 0.000 0.000 1.141 5 N CA 0.188 53.228 53.050 -0.016 0.000 0.851 5 N CB 0.136 38.663 38.487 0.065 0.000 0.976 5 N HN 0.345 nan 8.380 nan 0.000 0.465 6 L N 0.075 121.284 121.223 -0.023 0.000 2.346 6 L HA 0.575 4.921 4.340 0.009 0.000 0.274 6 L C 0.188 176.983 176.870 -0.125 0.000 1.007 6 L CA -0.854 53.954 54.840 -0.053 0.000 0.818 6 L CB 1.824 43.895 42.059 0.020 0.000 1.284 6 L HN -0.048 nan 8.230 nan 0.000 0.424 7 R N 0.593 120.851 120.500 -0.404 0.000 2.831 7 R HA 0.910 5.255 4.340 0.009 0.000 0.266 7 R C -0.747 175.062 176.300 -0.819 0.000 1.051 7 R CA -0.935 54.851 56.100 -0.523 0.000 0.943 7 R CB 2.351 32.347 30.300 -0.507 0.000 1.228 7 R HN 0.810 nan 8.270 nan 0.000 0.467 8 G N 0.397 108.917 108.800 -0.467 0.000 2.320 8 G HA2 0.201 4.167 3.960 0.009 0.000 0.297 8 G HA3 0.201 4.167 3.960 0.009 0.000 0.297 8 G C -1.933 172.892 174.900 -0.125 0.000 1.344 8 G CA -0.861 44.090 45.100 -0.248 0.000 0.851 8 G HN 0.140 nan 8.290 nan 0.000 0.567 9 K N 0.533 120.903 120.400 -0.051 0.000 2.221 9 K HA 0.616 4.941 4.320 0.009 0.000 0.258 9 K C 0.263 176.805 176.600 -0.096 0.000 0.944 9 K CA -0.639 55.619 56.287 -0.048 0.000 0.823 9 K CB 1.819 34.320 32.500 0.001 0.000 1.113 9 K HN 0.602 nan 8.250 nan 0.000 0.431 10 S N 0.749 116.400 115.700 -0.081 0.000 2.596 10 S HA 0.138 4.613 4.470 0.009 0.000 0.298 10 S C 1.184 175.767 174.600 -0.029 0.000 1.255 10 S CA 1.580 59.743 58.200 -0.061 0.000 1.083 10 S CB -0.506 62.683 63.200 -0.017 0.000 0.837 10 S HN 0.836 nan 8.310 nan 0.000 0.499 11 G N 4.140 112.928 108.800 -0.020 0.000 2.179 11 G HA2 -0.238 3.728 3.960 0.009 0.000 0.260 11 G HA3 -0.238 3.728 3.960 0.009 0.000 0.260 11 G C 0.362 175.277 174.900 0.026 0.000 0.977 11 G CA 0.636 45.745 45.100 0.013 0.000 0.641 11 G HN 0.748 nan 8.290 nan 0.000 0.533 12 Q N -0.235 119.578 119.800 0.022 0.000 2.159 12 Q HA 0.469 4.815 4.340 0.009 0.000 0.217 12 Q C 1.017 177.135 176.000 0.197 0.000 0.818 12 Q CA 0.137 56.010 55.803 0.117 0.000 1.008 12 Q CB 1.454 30.255 28.738 0.105 0.000 1.148 12 Q HN 1.688 nan 8.270 nan 0.000 0.491 13 G N 0.965 109.781 108.800 0.027 0.000 2.712 13 G HA2 -0.252 3.713 3.960 0.009 0.000 0.686 13 G HA3 -0.252 3.713 3.960 0.009 0.000 0.686 13 G C -1.254 173.579 174.900 -0.111 0.000 1.321 13 G CA -0.928 44.155 45.100 -0.028 0.000 0.813 13 G HN 0.169 nan 8.290 nan 0.000 0.599 14 Y N 0.279 120.525 120.300 -0.090 0.000 2.342 14 Y HA 0.657 5.212 4.550 0.009 0.000 0.334 14 Y C 0.732 176.562 175.900 -0.115 0.000 1.067 14 Y CA -0.165 57.860 58.100 -0.125 0.000 1.128 14 Y CB 1.635 40.020 38.460 -0.126 0.000 1.200 14 Y HN 0.789 nan 8.280 nan 0.000 0.464 15 Y N 0.326 120.657 120.300 0.051 0.000 2.536 15 Y HA 0.816 5.371 4.550 0.009 0.000 0.347 15 Y C -1.578 174.347 175.900 0.041 0.000 1.000 15 Y CA -1.784 56.316 58.100 -0.000 0.000 1.051 15 Y CB 0.905 39.392 38.460 0.046 0.000 1.259 15 Y HN 0.426 nan 8.280 nan 0.000 0.468 16 V N 2.057 122.098 119.914 0.211 0.000 2.769 16 V HA 0.415 4.540 4.120 0.009 0.000 0.312 16 V C -0.698 175.513 176.094 0.196 0.000 1.061 16 V CA -0.842 61.544 62.300 0.144 0.000 0.931 16 V CB 1.781 33.624 31.823 0.033 0.000 1.010 16 V HN 0.998 nan 8.190 nan 0.000 0.433 17 E N 5.027 125.342 120.200 0.191 0.000 2.313 17 E HA 0.531 4.887 4.350 0.009 0.000 0.276 17 E C -0.888 175.744 176.600 0.053 0.000 1.031 17 E CA -0.282 56.206 56.400 0.146 0.000 0.857 17 E CB 0.976 30.774 29.700 0.164 0.000 1.040 17 E HN 0.695 nan 8.360 nan 0.000 0.408 18 M N 1.681 121.299 119.600 0.030 0.000 2.618 18 M HA 0.316 4.802 4.480 0.009 0.000 0.281 18 M C -0.913 175.391 176.300 0.008 0.000 1.267 18 M CA -0.941 54.353 55.300 -0.011 0.000 0.845 18 M CB 2.549 35.118 32.600 -0.051 0.000 1.732 18 M HN 0.553 nan 8.290 nan 0.000 0.461 19 T N -0.661 113.896 114.554 0.006 0.000 2.861 19 T HA 0.824 5.179 4.350 0.009 0.000 0.287 19 T C -1.028 173.693 174.700 0.035 0.000 1.003 19 T CA -0.720 61.392 62.100 0.020 0.000 0.977 19 T CB 1.425 70.302 68.868 0.015 0.000 0.996 19 T HN 0.417 nan 8.240 nan 0.000 0.448 20 V N 2.194 122.126 119.914 0.030 0.000 2.735 20 V HA 0.914 5.039 4.120 0.009 0.000 0.310 20 V C 0.913 177.074 176.094 0.112 0.000 1.061 20 V CA 0.336 62.648 62.300 0.020 0.000 0.913 20 V CB 0.998 32.697 31.823 -0.207 0.000 1.005 20 V HN 1.669 nan 8.190 nan 0.000 0.428 21 G N 3.785 112.681 108.800 0.159 0.000 2.795 21 G HA2 -0.023 3.943 3.960 0.009 0.000 0.664 21 G HA3 -0.023 3.943 3.960 0.009 0.000 0.664 21 G C -0.460 174.518 174.900 0.130 0.000 1.381 21 G CA -0.275 44.948 45.100 0.206 0.000 0.853 21 G HN 1.071 nan 8.290 nan 0.000 0.545 22 S N 2.309 118.079 115.700 0.117 0.000 2.707 22 S HA 0.696 5.172 4.470 0.009 0.000 0.303 22 S C -2.265 172.373 174.600 0.063 0.000 1.132 22 S CA -0.636 57.610 58.200 0.077 0.000 1.046 22 S CB 2.791 66.032 63.200 0.069 0.000 1.004 22 S HN 0.828 nan 8.310 nan 0.000 0.483 23 P HA 0.257 nan 4.420 nan 0.000 0.272 23 P C -2.880 174.450 177.300 0.050 0.000 1.223 23 P CA -1.532 61.592 63.100 0.039 0.000 0.784 23 P CB -0.737 30.978 31.700 0.024 0.000 0.923 24 P HA -0.003 nan 4.420 nan 0.000 0.260 24 P C -0.400 176.926 177.300 0.043 0.000 1.172 24 P CA 0.934 64.061 63.100 0.045 0.000 0.760 24 P CB 0.049 31.766 31.700 0.027 0.000 0.773 25 Q N 1.831 121.667 119.800 0.061 0.000 2.347 25 Q HA 0.276 4.621 4.340 0.009 0.000 0.262 25 Q C -0.265 175.758 176.000 0.037 0.000 0.980 25 Q CA -0.469 55.367 55.803 0.056 0.000 0.867 25 Q CB 1.137 29.941 28.738 0.111 0.000 1.242 25 Q HN 0.347 nan 8.270 nan 0.000 0.453 26 T N 3.906 118.473 114.554 0.021 0.000 2.851 26 T HA 0.454 4.810 4.350 0.009 0.000 0.298 26 T C -0.204 174.506 174.700 0.018 0.000 0.977 26 T CA 0.021 62.131 62.100 0.017 0.000 1.126 26 T CB 0.203 69.079 68.868 0.013 0.000 0.916 26 T HN 0.344 nan 8.240 nan 0.000 0.529 27 L N 3.235 124.473 121.223 0.025 0.000 2.466 27 L HA 0.461 4.806 4.340 0.009 0.000 0.258 27 L C -0.605 176.292 176.870 0.044 0.000 0.973 27 L CA -1.240 53.616 54.840 0.026 0.000 0.826 27 L CB 2.189 44.265 42.059 0.028 0.000 1.372 27 L HN 0.421 nan 8.230 nan 0.000 0.409 28 N N 2.844 121.556 118.700 0.020 0.000 2.422 28 N HA 0.476 5.221 4.740 0.009 0.000 0.266 28 N C -0.997 174.576 175.510 0.106 0.000 1.007 28 N CA -0.355 52.712 53.050 0.028 0.000 0.941 28 N CB 1.682 39.991 38.487 -0.298 0.000 1.115 28 N HN 0.307 nan 8.380 nan 0.000 0.492 29 I N 2.653 123.309 120.570 0.144 0.000 2.362 29 I HA 0.275 4.450 4.170 0.009 0.000 0.289 29 I C 0.486 176.618 176.117 0.025 0.000 0.994 29 I CA -0.859 60.505 61.300 0.108 0.000 1.158 29 I CB 1.306 39.363 38.000 0.095 0.000 1.315 29 I HN 0.304 nan 8.210 nan 0.000 0.451 30 L N 7.905 129.017 121.223 -0.186 0.000 2.453 30 L HA 0.193 4.539 4.340 0.009 0.000 0.272 30 L C 0.170 176.897 176.870 -0.238 0.000 1.182 30 L CA -0.245 54.358 54.840 -0.396 0.000 0.858 30 L CB 0.911 42.326 42.059 -1.073 0.000 1.120 30 L HN 0.498 nan 8.230 nan 0.000 0.474 31 V N 1.623 121.433 119.914 -0.173 0.000 2.368 31 V HA 0.389 4.515 4.120 0.009 0.000 0.266 31 V C -0.508 175.485 176.094 -0.168 0.000 1.045 31 V CA -0.504 61.692 62.300 -0.173 0.000 0.899 31 V CB 1.023 32.748 31.823 -0.163 0.000 1.006 31 V HN 0.821 nan 8.190 nan 0.000 0.470 32 D N 3.842 124.149 120.400 -0.154 0.000 2.446 32 D HA 0.365 5.010 4.640 0.009 0.000 0.251 32 D C 1.257 177.524 176.300 -0.055 0.000 1.137 32 D CA 0.190 54.132 54.000 -0.096 0.000 0.890 32 D CB 1.687 42.446 40.800 -0.069 0.000 1.071 32 D HN 0.811 nan 8.370 nan 0.000 0.528 33 T N -0.334 114.184 114.554 -0.059 0.000 3.160 33 T HA 0.095 4.451 4.350 0.009 0.000 0.257 33 T C 1.670 176.491 174.700 0.202 0.000 1.147 33 T CA 0.206 62.318 62.100 0.019 0.000 1.064 33 T CB 0.263 69.021 68.868 -0.184 0.000 0.949 33 T HN 0.295 nan 8.240 nan 0.000 0.526 34 G N 0.983 109.875 108.800 0.154 0.000 3.042 34 G HA2 0.384 4.349 3.960 0.009 0.000 0.212 34 G HA3 0.384 4.349 3.960 0.009 0.000 0.212 34 G C 0.439 175.485 174.900 0.244 0.000 1.166 34 G CA 0.183 45.426 45.100 0.238 0.000 0.767 34 G HN 0.764 nan 8.290 nan 0.000 0.546 35 S N -2.005 113.789 115.700 0.156 0.000 2.720 35 S HA 0.648 5.123 4.470 0.009 0.000 0.287 35 S C -0.031 174.609 174.600 0.067 0.000 1.168 35 S CA -0.277 57.999 58.200 0.127 0.000 0.832 35 S CB 1.852 65.242 63.200 0.316 0.000 1.166 35 S HN -0.077 nan 8.310 nan 0.000 0.493 36 S N 0.124 115.861 115.700 0.061 0.000 2.900 36 S HA 0.383 4.858 4.470 0.009 0.000 0.253 36 S C -0.594 174.089 174.600 0.137 0.000 1.029 36 S CA -0.456 57.784 58.200 0.066 0.000 1.096 36 S CB -0.391 62.819 63.200 0.018 0.000 1.067 36 S HN 0.674 nan 8.310 nan 0.000 0.610 37 N N 1.317 120.138 118.700 0.202 0.000 2.399 37 N HA 0.467 5.212 4.740 0.009 0.000 0.295 37 N C -1.334 174.390 175.510 0.356 0.000 1.048 37 N CA -0.435 52.785 53.050 0.282 0.000 0.886 37 N CB 1.107 39.801 38.487 0.345 0.000 1.185 37 N HN 0.293 nan 8.380 nan 0.000 0.487 38 F N 2.120 122.149 119.950 0.131 0.000 2.391 38 F HA 0.693 5.225 4.527 0.009 0.000 0.359 38 F C -0.436 175.359 175.800 -0.008 0.000 1.122 38 F CA -0.645 57.380 58.000 0.042 0.000 1.120 38 F CB 0.422 39.439 39.000 0.028 0.000 1.142 38 F HN 0.464 nan 8.300 nan 0.000 0.483 39 A N 5.683 128.363 122.820 -0.233 0.000 2.515 39 A HA 0.744 5.069 4.320 0.009 0.000 0.298 39 A C -1.517 175.774 177.584 -0.489 0.000 1.059 39 A CA -0.534 51.169 52.037 -0.556 0.000 0.698 39 A CB 1.761 20.183 19.000 -0.962 0.000 1.289 39 A HN 0.995 nan 8.150 nan 0.000 0.404 40 V N -0.705 118.940 119.914 -0.448 0.000 2.925 40 V HA 0.917 5.043 4.120 0.009 0.000 0.311 40 V C 0.372 176.451 176.094 -0.024 0.000 1.104 40 V CA -0.245 61.946 62.300 -0.181 0.000 0.954 40 V CB 1.286 32.950 31.823 -0.265 0.000 1.022 40 V HN 1.795 nan 8.190 nan 0.000 0.427 41 G N 1.683 110.569 108.800 0.143 0.000 2.305 41 G HA2 0.509 4.475 3.960 0.009 0.000 0.243 41 G HA3 0.509 4.475 3.960 0.009 0.000 0.243 41 G C 0.566 175.500 174.900 0.056 0.000 1.288 41 G CA 0.207 45.359 45.100 0.087 0.000 0.901 41 G HN 1.924 nan 8.290 nan 0.000 0.516 42 A N 1.554 124.346 122.820 -0.047 0.000 2.585 42 A HA 0.775 5.100 4.320 0.009 0.000 0.266 42 A C 0.830 178.144 177.584 -0.450 0.000 1.178 42 A CA 0.781 52.771 52.037 -0.078 0.000 0.966 42 A CB 0.256 19.244 19.000 -0.021 0.000 1.170 42 A HN 1.718 nan 8.150 nan 0.000 0.558 43 A N 0.167 122.595 122.820 -0.654 0.000 2.539 43 A HA 0.756 5.081 4.320 0.009 0.000 0.296 43 A C -3.189 173.908 177.584 -0.812 0.000 1.073 43 A CA -1.628 49.949 52.037 -0.767 0.000 0.700 43 A CB 0.592 19.412 19.000 -0.300 0.000 1.296 43 A HN 0.025 nan 8.150 nan 0.000 0.405 44 P HA 0.151 nan 4.420 nan 0.000 0.266 44 P C -0.728 176.530 177.300 -0.070 0.000 1.186 44 P CA 0.819 63.811 63.100 -0.180 0.000 0.767 44 P CB 0.148 31.819 31.700 -0.048 0.000 0.820 45 H N 2.971 121.976 119.070 -0.110 0.000 3.123 45 H HA 0.119 4.680 4.556 0.009 0.000 0.346 45 H C -2.151 173.113 175.328 -0.107 0.000 1.138 45 H CA -1.466 54.497 56.048 -0.142 0.000 1.273 45 H CB 2.057 31.683 29.762 -0.225 0.000 1.926 45 H HN 0.227 nan 8.280 nan 0.000 0.524 46 P HA -0.095 nan 4.420 nan 0.000 0.221 46 P C 1.039 178.507 177.300 0.279 0.000 1.145 46 P CA 1.182 64.235 63.100 -0.078 0.000 0.795 46 P CB 0.023 31.544 31.700 -0.298 0.000 0.775 47 F N -1.156 118.948 119.950 0.258 0.000 2.727 47 F HA 0.216 4.748 4.527 0.008 0.000 0.302 47 F C 1.231 176.890 175.800 -0.236 0.000 1.097 47 F CA -0.620 57.386 58.000 0.009 0.000 1.330 47 F CB 0.396 39.404 39.000 0.013 0.000 1.084 47 F HN -0.246 nan 8.300 nan 0.000 0.578 48 L N -0.050 121.174 121.223 0.001 0.000 2.295 48 L HA 0.257 4.603 4.340 0.009 0.000 0.285 48 L C 0.787 177.672 176.870 0.026 0.000 1.035 48 L CA -0.379 54.361 54.840 -0.167 0.000 0.806 48 L CB 1.391 43.306 42.059 -0.241 0.000 1.214 48 L HN 0.144 nan 8.230 nan 0.000 0.426 49 H N 2.617 121.639 119.070 -0.081 0.000 2.525 49 H HA 0.118 4.680 4.556 0.009 0.000 0.275 49 H C 0.159 175.437 175.328 -0.084 0.000 0.984 49 H CA -0.025 55.982 56.048 -0.067 0.000 1.264 49 H CB 0.542 30.254 29.762 -0.083 0.000 1.432 49 H HN 0.522 nan 8.280 nan 0.000 0.549 50 R N -0.486 120.031 120.500 0.028 0.000 2.733 50 R HA 0.332 4.678 4.340 0.009 0.000 0.272 50 R C -2.002 174.280 176.300 -0.030 0.000 1.029 50 R CA -1.014 55.027 56.100 -0.098 0.000 0.888 50 R CB 1.491 31.738 30.300 -0.089 0.000 1.251 50 R HN 0.041 nan 8.270 nan 0.000 0.464 51 Y N -2.459 117.823 120.300 -0.030 0.000 2.713 51 Y HA 0.459 5.014 4.550 0.009 0.000 0.335 51 Y C -1.700 174.228 175.900 0.047 0.000 1.222 51 Y CA -1.774 56.314 58.100 -0.021 0.000 1.061 51 Y CB 0.351 38.775 38.460 -0.059 0.000 1.314 51 Y HN 0.606 nan 8.280 nan 0.000 0.453 52 Y N 2.754 123.166 120.300 0.187 0.000 2.544 52 Y HA 0.325 4.880 4.550 0.009 0.000 0.330 52 Y C -0.429 175.548 175.900 0.128 0.000 1.136 52 Y CA -0.355 57.786 58.100 0.069 0.000 1.417 52 Y CB 0.743 39.189 38.460 -0.024 0.000 1.229 52 Y HN 0.684 nan 8.280 nan 0.000 0.532 53 Q N 7.113 126.818 119.800 -0.160 0.000 2.508 53 Q HA 0.278 4.623 4.340 0.009 0.000 0.247 53 Q C 0.946 176.614 176.000 -0.553 0.000 1.047 53 Q CA -0.454 55.193 55.803 -0.259 0.000 0.783 53 Q CB 1.033 29.704 28.738 -0.110 0.000 1.172 53 Q HN 0.804 nan 8.270 nan 0.000 0.515 54 R N 1.078 121.047 120.500 -0.885 0.000 2.103 54 R HA -0.221 4.124 4.340 0.009 0.000 0.242 54 R C 2.118 178.138 176.300 -0.466 0.000 1.142 54 R CA 1.703 57.204 56.100 -0.998 0.000 0.960 54 R CB 0.056 29.542 30.300 -1.357 0.000 0.858 54 R HN 0.590 nan 8.270 nan 0.000 0.439 55 Q N 1.030 120.654 119.800 -0.293 0.000 2.364 55 Q HA -0.144 4.202 4.340 0.009 0.000 0.209 55 Q C 1.579 177.533 176.000 -0.077 0.000 0.977 55 Q CA 1.468 57.195 55.803 -0.125 0.000 0.885 55 Q CB -0.164 28.522 28.738 -0.087 0.000 0.941 55 Q HN 0.448 nan 8.270 nan 0.000 0.464 56 L N 0.723 121.886 121.223 -0.101 0.000 2.567 56 L HA 0.216 4.562 4.340 0.009 0.000 0.225 56 L C 0.923 177.787 176.870 -0.010 0.000 1.119 56 L CA -0.094 54.717 54.840 -0.048 0.000 0.871 56 L CB 0.320 42.347 42.059 -0.053 0.000 1.036 56 L HN 0.006 nan 8.230 nan 0.000 0.459 57 S N -0.492 115.206 115.700 -0.003 0.000 2.433 57 S HA 0.178 4.653 4.470 0.009 0.000 0.310 57 S C 1.157 175.825 174.600 0.112 0.000 1.097 57 S CA -0.472 57.776 58.200 0.079 0.000 1.103 57 S CB 1.347 64.638 63.200 0.152 0.000 0.992 57 S HN 0.288 nan 8.310 nan 0.000 0.469 58 S N 2.923 118.678 115.700 0.092 0.000 2.522 58 S HA -0.062 4.414 4.470 0.009 0.000 0.227 58 S C 1.364 176.020 174.600 0.093 0.000 0.986 58 S CA 0.949 59.199 58.200 0.082 0.000 0.929 58 S CB -0.594 62.639 63.200 0.054 0.000 0.769 58 S HN 0.841 nan 8.310 nan 0.000 0.529 59 T N -2.515 112.111 114.554 0.121 0.000 3.069 59 T HA 0.219 4.574 4.350 0.009 0.000 0.252 59 T C 0.281 175.065 174.700 0.140 0.000 1.053 59 T CA -0.547 61.618 62.100 0.108 0.000 0.964 59 T CB -0.679 68.250 68.868 0.102 0.000 1.005 59 T HN 0.418 nan 8.240 nan 0.000 0.532 60 Y N 3.468 123.816 120.300 0.079 0.000 2.620 60 Y HA 0.368 4.923 4.550 0.009 0.000 0.330 60 Y C 0.118 176.057 175.900 0.064 0.000 1.186 60 Y CA -1.003 57.153 58.100 0.094 0.000 1.467 60 Y CB 0.325 38.826 38.460 0.069 0.000 1.262 60 Y HN 0.058 nan 8.280 nan 0.000 0.550 61 R N 4.963 125.017 120.500 -0.744 0.000 2.534 61 R HA 0.209 4.554 4.340 0.009 0.000 0.301 61 R C -1.314 174.457 176.300 -0.882 0.000 0.961 61 R CA -1.076 54.637 56.100 -0.645 0.000 0.871 61 R CB 1.400 31.550 30.300 -0.250 0.000 1.170 61 R HN 0.665 nan 8.270 nan 0.000 0.446 62 D N 2.818 122.845 120.400 -0.622 0.000 2.256 62 D HA 0.123 4.768 4.640 0.009 0.000 0.250 62 D C 0.546 176.780 176.300 -0.110 0.000 1.093 62 D CA -0.150 53.684 54.000 -0.278 0.000 0.882 62 D CB 1.427 42.189 40.800 -0.064 0.000 1.185 62 D HN 0.462 nan 8.370 nan 0.000 0.437 63 L N 2.971 124.182 121.223 -0.020 0.000 2.616 63 L HA 0.214 4.560 4.340 0.009 0.000 0.229 63 L C 0.770 177.655 176.870 0.026 0.000 1.110 63 L CA -0.137 54.707 54.840 0.007 0.000 0.884 63 L CB 0.050 42.130 42.059 0.035 0.000 1.115 63 L HN 0.428 nan 8.230 nan 0.000 0.481 64 R N 1.216 121.739 120.500 0.038 0.000 3.264 64 R HA -0.196 4.150 4.340 0.009 0.000 0.251 64 R C -0.125 176.202 176.300 0.045 0.000 0.971 64 R CA 0.664 56.790 56.100 0.042 0.000 0.658 64 R CB -1.489 28.827 30.300 0.026 0.000 1.095 64 R HN 0.262 nan 8.270 nan 0.000 0.443 65 K N -0.188 120.248 120.400 0.060 0.000 2.543 65 K HA 0.460 4.786 4.320 0.009 0.000 0.255 65 K C -0.089 176.557 176.600 0.078 0.000 0.934 65 K CA -0.147 56.176 56.287 0.060 0.000 0.810 65 K CB 1.838 34.372 32.500 0.056 0.000 1.315 65 K HN 0.158 nan 8.250 nan 0.000 0.433 66 G N 1.104 109.947 108.800 0.072 0.000 2.528 66 G HA2 0.593 4.559 3.960 0.009 0.000 0.289 66 G HA3 0.593 4.559 3.960 0.009 0.000 0.289 66 G C -1.217 173.744 174.900 0.102 0.000 1.192 66 G CA -0.472 44.681 45.100 0.089 0.000 0.921 66 G HN 0.442 nan 8.290 nan 0.000 0.512 67 V N -0.052 119.943 119.914 0.134 0.000 3.098 67 V HA 0.682 4.808 4.120 0.009 0.000 0.294 67 V C -2.174 173.989 176.094 0.115 0.000 1.351 67 V CA -0.892 61.482 62.300 0.124 0.000 0.999 67 V CB 1.855 33.780 31.823 0.171 0.000 1.104 67 V HN 1.029 nan 8.190 nan 0.000 0.438 68 Y N 4.979 125.158 120.300 -0.202 0.000 2.492 68 Y HA 0.842 5.397 4.550 0.008 0.000 0.346 68 Y C -1.643 173.850 175.900 -0.677 0.000 0.997 68 Y CA -0.753 57.107 58.100 -0.399 0.000 1.025 68 Y CB 2.389 40.706 38.460 -0.239 0.000 1.263 68 Y HN 0.513 nan 8.280 nan 0.000 0.454 69 V N 7.824 126.553 119.914 -1.974 0.000 2.524 69 V HA 0.481 4.607 4.120 0.009 0.000 0.297 69 V C -2.650 172.312 176.094 -1.887 0.000 1.035 69 V CA -1.473 59.723 62.300 -1.840 0.000 0.867 69 V CB 2.127 32.877 31.823 -1.789 0.000 1.004 69 V HN 0.682 nan 8.190 nan 0.000 0.426 70 P HA 0.545 nan 4.420 nan 0.000 0.300 70 P C -1.731 175.185 177.300 -0.640 0.000 1.326 70 P CA -0.447 62.177 63.100 -0.792 0.000 0.844 70 P CB 1.571 33.059 31.700 -0.353 0.000 0.992 71 Y N -0.270 119.948 120.300 -0.136 0.000 2.631 71 Y HA 0.286 4.841 4.550 0.009 0.000 0.328 71 Y C 2.347 178.252 175.900 0.009 0.000 1.118 71 Y CA -0.408 57.675 58.100 -0.028 0.000 1.206 71 Y CB 0.189 38.678 38.460 0.050 0.000 1.337 71 Y HN 0.199 nan 8.280 nan 0.000 0.515 72 T N -0.155 114.523 114.554 0.208 0.000 2.685 72 T HA -0.198 4.157 4.350 0.009 0.000 0.268 72 T C 0.045 174.814 174.700 0.115 0.000 1.034 72 T CA 1.631 63.798 62.100 0.111 0.000 1.149 72 T CB -0.250 68.663 68.868 0.075 0.000 0.860 72 T HN 0.447 nan 8.240 nan 0.000 0.449 73 Q N -0.610 119.286 119.800 0.159 0.000 2.269 73 Q HA 0.518 4.863 4.340 0.009 0.000 0.263 73 Q C -0.374 175.761 176.000 0.225 0.000 0.983 73 Q CA -0.459 55.434 55.803 0.150 0.000 0.777 73 Q CB 2.381 31.183 28.738 0.106 0.000 1.273 73 Q HN 0.459 nan 8.270 nan 0.000 0.440 74 G N 2.293 111.238 108.800 0.240 0.000 2.650 74 G HA2 -0.031 3.934 3.960 0.009 0.000 0.686 74 G HA3 -0.031 3.934 3.960 0.009 0.000 0.686 74 G C -1.351 173.756 174.900 0.346 0.000 1.205 74 G CA -0.536 44.765 45.100 0.335 0.000 0.781 74 G HN 0.631 nan 8.290 nan 0.000 0.648 75 K N -0.511 120.047 120.400 0.264 0.000 2.597 75 K HA 0.790 5.115 4.320 0.009 0.000 0.282 75 K C -0.693 175.896 176.600 -0.018 0.000 0.975 75 K CA -1.060 55.204 56.287 -0.038 0.000 0.867 75 K CB 1.759 34.251 32.500 -0.013 0.000 1.465 75 K HN 1.708 nan 8.250 nan 0.000 0.417 76 W N 0.643 121.799 121.300 -0.241 0.000 3.074 76 W HA 0.542 5.208 4.660 0.010 0.000 0.332 76 W C -1.679 174.792 176.519 -0.080 0.000 1.253 76 W CA -0.702 56.527 57.345 -0.193 0.000 1.180 76 W CB 1.089 30.263 29.460 -0.477 0.000 1.445 76 W HN 0.913 nan 8.180 nan 0.000 0.573 77 E N 1.234 121.721 120.200 0.479 0.000 2.367 77 E HA 0.845 5.200 4.350 0.009 0.000 0.273 77 E C -0.584 176.290 176.600 0.456 0.000 0.903 77 E CA -0.866 55.780 56.400 0.409 0.000 0.764 77 E CB 2.671 32.535 29.700 0.273 0.000 1.252 77 E HN 0.809 nan 8.360 nan 0.000 0.446 78 G N 0.913 109.943 108.800 0.383 0.000 2.570 78 G HA2 0.334 4.299 3.960 0.009 0.000 0.310 78 G HA3 0.334 4.299 3.960 0.009 0.000 0.310 78 G C -1.560 173.453 174.900 0.188 0.000 1.266 78 G CA -0.829 44.417 45.100 0.244 0.000 0.825 78 G HN 0.499 nan 8.290 nan 0.000 0.483 79 E N 0.208 120.493 120.200 0.141 0.000 2.176 79 E HA 0.492 4.847 4.350 0.009 0.000 0.267 79 E C -0.490 176.202 176.600 0.153 0.000 0.893 79 E CA -0.515 55.965 56.400 0.134 0.000 0.761 79 E CB 2.526 32.294 29.700 0.114 0.000 1.133 79 E HN 0.279 nan 8.360 nan 0.000 0.409 80 L N 2.225 123.537 121.223 0.150 0.000 2.417 80 L HA 0.575 4.920 4.340 0.009 0.000 0.268 80 L C 0.751 177.719 176.870 0.164 0.000 1.158 80 L CA 0.133 55.062 54.840 0.149 0.000 0.819 80 L CB 0.782 42.915 42.059 0.124 0.000 1.112 80 L HN 0.736 nan 8.230 nan 0.000 0.458 81 G N 0.399 109.305 108.800 0.177 0.000 2.489 81 G HA2 0.577 4.543 3.960 0.009 0.000 0.305 81 G HA3 0.577 4.543 3.960 0.009 0.000 0.305 81 G C -1.280 173.707 174.900 0.144 0.000 1.311 81 G CA 0.032 45.228 45.100 0.159 0.000 0.813 81 G HN 0.606 nan 8.290 nan 0.000 0.480 82 T N -2.166 112.441 114.554 0.088 0.000 2.896 82 T HA 0.777 5.132 4.350 0.009 0.000 0.297 82 T C -1.615 173.187 174.700 0.170 0.000 1.108 82 T CA -0.583 61.588 62.100 0.118 0.000 1.004 82 T CB 2.969 71.872 68.868 0.058 0.000 1.159 82 T HN 0.772 nan 8.240 nan 0.000 0.499 83 D N -0.240 120.272 120.400 0.187 0.000 2.755 83 D HA 0.288 4.933 4.640 0.009 0.000 0.277 83 D C -1.100 175.300 176.300 0.166 0.000 1.261 83 D CA -0.622 53.505 54.000 0.212 0.000 0.759 83 D CB 1.629 42.629 40.800 0.333 0.000 1.279 83 D HN 0.707 nan 8.370 nan 0.000 0.420 84 L N 1.014 122.325 121.223 0.146 0.000 2.380 84 L HA 0.539 4.884 4.340 0.009 0.000 0.273 84 L C -0.079 176.870 176.870 0.132 0.000 1.138 84 L CA -0.504 54.407 54.840 0.119 0.000 0.832 84 L CB 1.129 43.242 42.059 0.089 0.000 1.124 84 L HN 0.101 nan 8.230 nan 0.000 0.454 85 V N 1.727 121.730 119.914 0.148 0.000 2.925 85 V HA 0.673 4.798 4.120 0.009 0.000 0.311 85 V C -0.308 175.865 176.094 0.132 0.000 1.104 85 V CA -0.473 61.922 62.300 0.157 0.000 0.954 85 V CB 2.258 34.231 31.823 0.250 0.000 1.022 85 V HN 0.941 nan 8.190 nan 0.000 0.427 86 S N 3.084 118.830 115.700 0.078 0.000 2.638 86 S HA 0.795 5.271 4.470 0.009 0.000 0.274 86 S C -1.286 173.324 174.600 0.015 0.000 1.157 86 S CA -0.795 57.440 58.200 0.057 0.000 0.826 86 S CB 2.025 65.243 63.200 0.030 0.000 1.139 86 S HN 0.526 nan 8.310 nan 0.000 0.474 87 I N 1.879 122.456 120.570 0.013 0.000 2.466 87 I HA 0.331 4.507 4.170 0.009 0.000 0.279 87 I C -2.091 174.002 176.117 -0.041 0.000 1.033 87 I CA -2.369 58.923 61.300 -0.013 0.000 1.123 87 I CB 1.955 39.964 38.000 0.015 0.000 1.237 87 I HN 0.456 nan 8.210 nan 0.000 0.460 88 P HA -0.214 nan 4.420 nan 0.000 0.217 88 P C 0.476 177.606 177.300 -0.284 0.000 1.162 88 P CA 1.635 64.585 63.100 -0.251 0.000 0.901 88 P CB 0.035 31.494 31.700 -0.401 0.000 0.793 89 H N -0.894 118.195 119.070 0.032 0.000 2.557 89 H HA 0.554 5.115 4.556 0.009 0.000 0.236 89 H C 1.010 176.359 175.328 0.035 0.000 1.676 89 H CA 0.159 56.227 56.048 0.033 0.000 1.197 89 H CB -0.460 29.322 29.762 0.034 0.000 1.604 89 H HN 0.143 nan 8.280 nan 0.000 0.509 90 G N 0.818 109.675 108.800 0.095 0.000 2.815 90 G HA2 0.276 4.241 3.960 0.009 0.000 0.305 90 G HA3 0.276 4.241 3.960 0.009 0.000 0.305 90 G C -2.752 172.186 174.900 0.063 0.000 1.277 90 G CA -1.173 43.978 45.100 0.084 0.000 0.795 90 G HN -0.029 nan 8.290 nan 0.000 0.528 91 P HA 0.116 nan 4.420 nan 0.000 0.269 91 P C -0.739 176.574 177.300 0.021 0.000 1.209 91 P CA -0.239 62.885 63.100 0.039 0.000 0.776 91 P CB 0.620 32.337 31.700 0.028 0.000 0.876 92 N N 1.512 120.222 118.700 0.015 0.000 2.819 92 N HA 0.218 4.964 4.740 0.009 0.000 0.284 92 N C -0.182 175.322 175.510 -0.010 0.000 1.196 92 N CA 0.168 53.221 53.050 0.004 0.000 1.114 92 N CB -0.064 38.427 38.487 0.007 0.000 1.437 92 N HN 0.227 nan 8.380 nan 0.000 0.518 93 V N 0.328 120.235 119.914 -0.011 0.000 3.216 93 V HA 0.490 4.616 4.120 0.009 0.000 0.302 93 V C -0.998 175.089 176.094 -0.012 0.000 1.286 93 V CA -0.449 61.835 62.300 -0.027 0.000 1.048 93 V CB 2.625 34.416 31.823 -0.053 0.000 1.081 93 V HN 0.319 nan 8.190 nan 0.000 0.442 94 T N 2.980 117.523 114.554 -0.018 0.000 2.876 94 T HA 0.761 5.117 4.350 0.009 0.000 0.289 94 T C -0.924 173.769 174.700 -0.011 0.000 1.014 94 T CA -0.300 61.803 62.100 0.005 0.000 0.986 94 T CB 1.521 70.396 68.868 0.013 0.000 1.021 94 T HN 1.281 nan 8.240 nan 0.000 0.458 95 V N 0.777 120.699 119.914 0.013 0.000 3.007 95 V HA 0.748 4.874 4.120 0.009 0.000 0.311 95 V C -0.649 175.469 176.094 0.041 0.000 1.120 95 V CA -1.500 60.789 62.300 -0.018 0.000 0.980 95 V CB 2.049 33.800 31.823 -0.120 0.000 1.033 95 V HN 0.869 nan 8.190 nan 0.000 0.429 96 R N 2.241 122.757 120.500 0.026 0.000 2.221 96 R HA 0.820 5.166 4.340 0.009 0.000 0.327 96 R C -0.271 176.075 176.300 0.077 0.000 1.033 96 R CA 0.417 56.556 56.100 0.065 0.000 0.887 96 R CB 0.974 31.300 30.300 0.042 0.000 1.057 96 R HN 1.317 nan 8.270 nan 0.000 0.455 97 A N 3.898 126.812 122.820 0.157 0.000 2.485 97 A HA 0.387 4.712 4.320 0.009 0.000 0.292 97 A C -1.057 176.669 177.584 0.235 0.000 1.147 97 A CA -1.054 51.105 52.037 0.204 0.000 0.750 97 A CB 1.309 20.524 19.000 0.358 0.000 1.331 97 A HN 0.900 nan 8.150 nan 0.000 0.419 98 N N -0.291 118.550 118.700 0.235 0.000 2.513 98 N HA 0.483 5.228 4.740 0.009 0.000 0.268 98 N C -1.054 174.607 175.510 0.252 0.000 1.180 98 N CA 0.440 53.615 53.050 0.209 0.000 0.948 98 N CB 0.522 39.117 38.487 0.180 0.000 1.083 98 N HN 0.480 nan 8.380 nan 0.000 0.455 99 I N 1.216 121.870 120.570 0.139 0.000 2.534 99 I HA 0.374 4.549 4.170 0.009 0.000 0.288 99 I C -0.662 175.444 176.117 -0.018 0.000 1.077 99 I CA -0.954 60.315 61.300 -0.052 0.000 1.051 99 I CB 1.995 39.888 38.000 -0.178 0.000 1.234 99 I HN 0.452 nan 8.210 nan 0.000 0.425 100 A N 4.907 127.660 122.820 -0.113 0.000 2.252 100 A HA 0.775 5.100 4.320 0.009 0.000 0.309 100 A C 0.209 177.687 177.584 -0.177 0.000 1.285 100 A CA -0.456 51.548 52.037 -0.055 0.000 0.900 100 A CB 0.621 19.634 19.000 0.021 0.000 1.157 100 A HN 0.808 nan 8.150 nan 0.000 0.536 101 A N 4.074 126.884 122.820 -0.017 0.000 2.376 101 A HA 0.518 4.843 4.320 0.009 0.000 0.298 101 A C 0.162 177.716 177.584 -0.051 0.000 1.271 101 A CA -0.295 51.743 52.037 0.001 0.000 0.926 101 A CB -0.494 18.546 19.000 0.066 0.000 1.141 101 A HN 0.770 nan 8.150 nan 0.000 0.539 102 I N 3.521 124.009 120.570 -0.136 0.000 2.517 102 I HA 0.034 4.209 4.170 0.009 0.000 0.285 102 I C 1.554 177.691 176.117 0.033 0.000 1.106 102 I CA 0.433 61.687 61.300 -0.076 0.000 1.402 102 I CB 0.867 38.794 38.000 -0.122 0.000 1.399 102 I HN 0.849 nan 8.210 nan 0.000 0.535 103 T N 1.156 115.759 114.554 0.081 0.000 2.990 103 T HA 0.282 4.637 4.350 0.009 0.000 0.249 103 T C 0.526 175.287 174.700 0.101 0.000 1.039 103 T CA -0.084 62.047 62.100 0.053 0.000 1.036 103 T CB 0.394 69.287 68.868 0.042 0.000 0.994 103 T HN 0.558 nan 8.240 nan 0.000 0.489 104 E N 0.917 121.218 120.200 0.167 0.000 2.343 104 E HA 0.586 4.941 4.350 0.009 0.000 0.278 104 E C -1.411 175.345 176.600 0.259 0.000 0.910 104 E CA -0.734 55.779 56.400 0.189 0.000 0.757 104 E CB 2.511 32.295 29.700 0.140 0.000 1.218 104 E HN 0.419 nan 8.360 nan 0.000 0.435 105 S N 1.206 117.074 115.700 0.281 0.000 2.596 105 S HA 0.634 5.109 4.470 0.009 0.000 0.270 105 S C -1.590 173.172 174.600 0.270 0.000 1.155 105 S CA -0.985 57.389 58.200 0.290 0.000 0.827 105 S CB 2.276 65.655 63.200 0.297 0.000 1.130 105 S HN 0.452 nan 8.310 nan 0.000 0.467 106 D N 0.175 120.729 120.400 0.256 0.000 2.616 106 D HA 0.391 5.036 4.640 0.009 0.000 0.238 106 D C -0.853 175.594 176.300 0.245 0.000 1.354 106 D CA -0.397 53.736 54.000 0.222 0.000 0.970 106 D CB 0.657 41.559 40.800 0.169 0.000 1.369 106 D HN 0.729 nan 8.370 nan 0.000 0.585 107 K N 2.053 122.600 120.400 0.246 0.000 3.088 107 K HA -0.262 4.064 4.320 0.009 0.000 0.273 107 K C 0.136 176.897 176.600 0.268 0.000 1.111 107 K CA 0.678 57.107 56.287 0.236 0.000 0.803 107 K CB -1.471 31.142 32.500 0.188 0.000 1.226 107 K HN 0.444 nan 8.250 nan 0.000 0.485 108 F N 0.437 120.441 119.950 0.091 0.000 2.287 108 F HA 0.252 4.784 4.527 0.008 0.000 0.276 108 F C 0.735 176.521 175.800 -0.023 0.000 1.047 108 F CA 0.061 58.064 58.000 0.006 0.000 1.194 108 F CB 0.193 39.115 39.000 -0.129 0.000 1.118 108 F HN -0.056 nan 8.300 nan 0.000 0.556 109 F N 2.242 122.152 119.950 -0.066 0.000 2.518 109 F HA 0.217 4.749 4.527 0.010 0.000 0.359 109 F C 0.146 175.803 175.800 -0.240 0.000 1.118 109 F CA -0.010 57.724 58.000 -0.444 0.000 1.287 109 F CB 0.151 38.884 39.000 -0.444 0.000 1.132 109 F HN -0.209 nan 8.300 nan 0.000 0.587 110 I N 2.642 122.967 120.570 -0.407 0.000 2.378 110 I HA 0.142 4.317 4.170 0.009 0.000 0.291 110 I C -0.211 175.554 176.117 -0.586 0.000 0.992 110 I CA -1.003 60.092 61.300 -0.343 0.000 1.154 110 I CB 1.497 39.334 38.000 -0.271 0.000 1.315 110 I HN 0.501 nan 8.210 nan 0.000 0.448 111 N N 4.623 122.744 118.700 -0.965 0.000 2.434 111 N HA 0.138 4.884 4.740 0.009 0.000 0.268 111 N C 0.885 176.039 175.510 -0.594 0.000 1.256 111 N CA 1.456 53.785 53.050 -1.201 0.000 0.914 111 N CB 0.496 37.980 38.487 -1.671 0.000 1.088 111 N HN 0.876 nan 8.380 nan 0.000 0.478 112 G N 1.946 110.456 108.800 -0.483 0.000 2.143 112 G HA2 -0.318 3.647 3.960 0.009 0.000 0.249 112 G HA3 -0.318 3.647 3.960 0.009 0.000 0.249 112 G C 0.995 175.728 174.900 -0.278 0.000 0.981 112 G CA 0.786 45.696 45.100 -0.317 0.000 0.665 112 G HN 0.870 nan 8.290 nan 0.000 0.528 113 S N -0.541 114.920 115.700 -0.398 0.000 2.414 113 S HA 0.022 4.498 4.470 0.009 0.000 0.227 113 S C 1.344 175.808 174.600 -0.227 0.000 1.022 113 S CA 1.464 59.480 58.200 -0.306 0.000 0.958 113 S CB -0.266 62.549 63.200 -0.642 0.000 0.797 113 S HN 1.496 nan 8.310 nan 0.000 0.493 114 N N 0.089 118.537 118.700 -0.421 0.000 2.967 114 N HA -0.114 4.632 4.740 0.009 0.000 0.241 114 N C -0.614 174.579 175.510 -0.528 0.000 0.983 114 N CA 0.799 53.609 53.050 -0.401 0.000 0.918 114 N CB -1.300 37.049 38.487 -0.230 0.000 1.109 114 N HN 0.843 nan 8.380 nan 0.000 0.567 115 W N 0.183 121.219 121.300 -0.440 0.000 2.706 115 W HA 0.647 5.312 4.660 0.008 0.000 0.346 115 W C -0.204 176.210 176.519 -0.175 0.000 1.071 115 W CA -0.537 56.588 57.345 -0.367 0.000 1.206 115 W CB 0.519 29.834 29.460 -0.242 0.000 1.413 115 W HN -0.085 nan 8.180 nan 0.000 0.542 116 E N 1.348 121.678 120.200 0.218 0.000 2.714 116 E HA 0.364 4.720 4.350 0.009 0.000 0.219 116 E C 0.451 177.280 176.600 0.382 0.000 0.979 116 E CA -0.068 56.420 56.400 0.145 0.000 1.092 116 E CB 1.400 31.087 29.700 -0.021 0.000 1.049 116 E HN 0.644 nan 8.360 nan 0.000 0.487 117 G N 0.134 109.234 108.800 0.499 0.000 2.645 117 G HA2 0.663 4.629 3.960 0.009 0.000 0.292 117 G HA3 0.663 4.629 3.960 0.009 0.000 0.292 117 G C -1.758 173.290 174.900 0.248 0.000 1.415 117 G CA -0.690 44.613 45.100 0.337 0.000 0.785 117 G HN 0.072 nan 8.290 nan 0.000 0.483 118 I N -0.447 120.231 120.570 0.180 0.000 2.686 118 I HA 0.655 4.831 4.170 0.009 0.000 0.295 118 I C -1.745 174.507 176.117 0.225 0.000 1.114 118 I CA -1.197 60.168 61.300 0.110 0.000 1.038 118 I CB 2.198 40.314 38.000 0.193 0.000 1.238 118 I HN 0.472 nan 8.210 nan 0.000 0.420 119 L N 7.640 128.908 121.223 0.075 0.000 2.301 119 L HA 0.654 5.000 4.340 0.009 0.000 0.278 119 L C -0.042 176.820 176.870 -0.013 0.000 1.022 119 L CA -0.066 54.772 54.840 -0.003 0.000 0.854 119 L CB 1.011 42.910 42.059 -0.268 0.000 1.226 119 L HN 0.632 nan 8.230 nan 0.000 0.429 120 G N 5.137 113.994 108.800 0.095 0.000 2.360 120 G HA2 0.377 4.342 3.960 0.009 0.000 0.279 120 G HA3 0.377 4.342 3.960 0.009 0.000 0.279 120 G C 0.423 175.336 174.900 0.021 0.000 1.189 120 G CA -0.374 44.776 45.100 0.084 0.000 0.941 120 G HN 0.737 nan 8.290 nan 0.000 0.445 121 L N 2.027 123.223 121.223 -0.046 0.000 2.607 121 L HA 0.261 4.607 4.340 0.009 0.000 0.228 121 L C 1.886 178.759 176.870 0.005 0.000 1.123 121 L CA -0.127 54.650 54.840 -0.105 0.000 0.890 121 L CB -0.073 41.749 42.059 -0.394 0.000 1.103 121 L HN 0.587 nan 8.230 nan 0.000 0.468 122 A N -0.868 121.934 122.820 -0.030 0.000 2.336 122 A HA 0.409 4.735 4.320 0.009 0.000 0.278 122 A C -0.603 176.763 177.584 -0.364 0.000 1.371 122 A CA -0.147 51.701 52.037 -0.316 0.000 0.842 122 A CB 0.016 18.895 19.000 -0.200 0.000 1.363 122 A HN 0.095 nan 8.150 nan 0.000 0.517 123 Y N -1.796 118.396 120.300 -0.180 0.000 2.326 123 Y HA 0.428 4.983 4.550 0.009 0.000 0.324 123 Y C 1.660 177.549 175.900 -0.018 0.000 1.291 123 Y CA 0.164 58.229 58.100 -0.058 0.000 1.348 123 Y CB 0.761 39.193 38.460 -0.046 0.000 1.294 123 Y HN 0.649 nan 8.280 nan 0.000 0.525 124 A N 0.528 123.467 122.820 0.199 0.000 2.032 124 A HA -0.252 4.073 4.320 0.009 0.000 0.221 124 A C 2.002 179.640 177.584 0.090 0.000 1.165 124 A CA 1.950 54.059 52.037 0.119 0.000 0.645 124 A CB -0.830 18.237 19.000 0.110 0.000 0.807 124 A HN 0.966 nan 8.150 nan 0.000 0.453 125 E N 0.213 120.480 120.200 0.112 0.000 2.171 125 E HA -0.195 4.160 4.350 0.009 0.000 0.197 125 E C 1.529 178.174 176.600 0.075 0.000 0.997 125 E CA 1.595 58.049 56.400 0.091 0.000 0.810 125 E CB -0.264 29.509 29.700 0.123 0.000 0.738 125 E HN 0.841 nan 8.360 nan 0.000 0.467 126 I N -2.517 118.070 120.570 0.028 0.000 3.941 126 I HA 0.407 4.583 4.170 0.009 0.000 0.335 126 I C 0.469 176.543 176.117 -0.071 0.000 1.402 126 I CA -0.596 60.663 61.300 -0.068 0.000 1.112 126 I CB 0.374 38.179 38.000 -0.325 0.000 1.043 126 I HN -0.080 nan 8.210 nan 0.000 0.395 127 A N 1.943 124.755 122.820 -0.014 0.000 2.407 127 A HA 0.607 4.933 4.320 0.009 0.000 0.248 127 A C 0.089 177.663 177.584 -0.017 0.000 1.082 127 A CA -0.315 51.723 52.037 0.001 0.000 0.785 127 A CB 0.435 19.464 19.000 0.047 0.000 1.020 127 A HN 0.334 nan 8.150 nan 0.000 0.489 128 R N 1.915 122.394 120.500 -0.036 0.000 2.668 128 R HA 0.400 4.745 4.340 0.009 0.000 0.279 128 R C -2.059 174.243 176.300 0.004 0.000 0.976 128 R CA -2.461 53.607 56.100 -0.054 0.000 0.978 128 R CB 0.771 30.972 30.300 -0.166 0.000 1.133 128 R HN 0.552 nan 8.270 nan 0.000 0.484 129 P HA -0.085 nan 4.420 nan 0.000 0.225 129 P C -0.624 176.679 177.300 0.005 0.000 1.156 129 P CA 1.031 64.133 63.100 0.005 0.000 0.787 129 P CB 0.463 32.177 31.700 0.024 0.000 0.802 130 D N -2.069 118.340 120.400 0.015 0.000 2.692 130 D HA 0.062 4.707 4.640 0.009 0.000 0.290 130 D C -0.337 175.979 176.300 0.027 0.000 1.281 130 D CA -0.669 53.341 54.000 0.017 0.000 0.804 130 D CB -0.412 40.398 40.800 0.017 0.000 1.331 130 D HN -0.300 nan 8.370 nan 0.000 0.432 131 D N -0.950 119.467 120.400 0.028 0.000 2.379 131 D HA -0.063 4.582 4.640 0.009 0.000 0.243 131 D C 1.042 177.367 176.300 0.042 0.000 1.088 131 D CA 0.727 54.750 54.000 0.038 0.000 0.925 131 D CB -0.278 40.543 40.800 0.036 0.000 0.888 131 D HN 0.295 nan 8.370 nan 0.000 0.529 132 S N -0.825 114.898 115.700 0.038 0.000 2.503 132 S HA 0.031 4.506 4.470 0.009 0.000 0.217 132 S C 0.796 175.426 174.600 0.049 0.000 0.999 132 S CA -0.617 57.606 58.200 0.039 0.000 0.914 132 S CB -0.322 62.897 63.200 0.031 0.000 0.782 132 S HN 0.225 nan 8.310 nan 0.000 0.520 133 L N 3.661 124.918 121.223 0.057 0.000 2.401 133 L HA 0.351 4.696 4.340 0.009 0.000 0.283 133 L C 0.246 177.167 176.870 0.085 0.000 1.151 133 L CA -0.205 54.680 54.840 0.074 0.000 0.942 133 L CB -0.141 41.968 42.059 0.084 0.000 1.283 133 L HN 0.319 nan 8.230 nan 0.000 0.442 134 E N 6.321 126.569 120.200 0.079 0.000 2.493 134 E HA 0.051 4.406 4.350 0.009 0.000 0.255 134 E C -2.147 174.516 176.600 0.105 0.000 0.999 134 E CA -1.264 55.184 56.400 0.080 0.000 0.934 134 E CB 0.544 30.278 29.700 0.056 0.000 0.940 134 E HN 0.422 nan 8.360 nan 0.000 0.473 135 P HA -0.024 nan 4.420 nan 0.000 0.272 135 P C -0.045 177.341 177.300 0.143 0.000 1.230 135 P CA -0.261 62.928 63.100 0.147 0.000 0.788 135 P CB 0.369 32.143 31.700 0.124 0.000 0.949 136 F N 1.554 121.527 119.950 0.038 0.000 2.065 136 F HA -0.240 4.293 4.527 0.009 0.000 0.298 136 F C 1.981 177.757 175.800 -0.041 0.000 1.112 136 F CA 1.589 59.560 58.000 -0.049 0.000 1.212 136 F CB -0.774 38.081 39.000 -0.242 0.000 0.975 136 F HN 0.207 nan 8.300 nan 0.000 0.476 137 F N 1.289 121.142 119.950 -0.162 0.000 2.171 137 F HA -0.165 4.368 4.527 0.009 0.000 0.300 137 F C 2.011 177.693 175.800 -0.196 0.000 1.090 137 F CA 2.154 60.012 58.000 -0.236 0.000 1.293 137 F CB -0.686 38.267 39.000 -0.078 0.000 1.013 137 F HN 0.027 nan 8.300 nan 0.000 0.486 138 D N -1.011 119.403 120.400 0.025 0.000 2.117 138 D HA -0.171 4.474 4.640 0.009 0.000 0.197 138 D C 2.374 178.594 176.300 -0.133 0.000 0.987 138 D CA 1.688 55.691 54.000 0.005 0.000 0.829 138 D CB -0.166 40.677 40.800 0.072 0.000 0.961 138 D HN 0.151 nan 8.370 nan 0.000 0.460 139 S N 0.228 115.809 115.700 -0.197 0.000 2.368 139 S HA -0.135 4.341 4.470 0.009 0.000 0.225 139 S C 1.792 176.180 174.600 -0.352 0.000 1.030 139 S CA 0.403 58.467 58.200 -0.227 0.000 0.999 139 S CB -0.319 62.754 63.200 -0.212 0.000 0.844 139 S HN 0.183 nan 8.310 nan 0.000 0.459 140 L N 2.122 122.974 121.223 -0.618 0.000 1.989 140 L HA -0.081 4.265 4.340 0.009 0.000 0.211 140 L C 2.199 178.800 176.870 -0.449 0.000 1.071 140 L CA 1.741 56.188 54.840 -0.655 0.000 0.749 140 L CB -0.816 40.653 42.059 -0.984 0.000 0.890 140 L HN 0.150 nan 8.230 nan 0.000 0.431 141 V N -0.345 119.293 119.914 -0.461 0.000 2.490 141 V HA -0.282 3.843 4.120 0.009 0.000 0.250 141 V C 2.644 178.664 176.094 -0.123 0.000 1.061 141 V CA 2.090 64.235 62.300 -0.259 0.000 1.064 141 V CB -0.708 31.018 31.823 -0.161 0.000 0.670 141 V HN 0.517 nan 8.190 nan 0.000 0.461 142 K N -0.400 119.929 120.400 -0.119 0.000 2.116 142 K HA -0.125 4.200 4.320 0.009 0.000 0.203 142 K C 2.162 178.728 176.600 -0.056 0.000 1.052 142 K CA 1.169 57.420 56.287 -0.060 0.000 0.952 142 K CB 0.023 32.495 32.500 -0.047 0.000 0.729 142 K HN 0.492 nan 8.250 nan 0.000 0.446 143 Q N -0.138 119.604 119.800 -0.098 0.000 2.398 143 Q HA -0.009 4.337 4.340 0.009 0.000 0.204 143 Q C 0.576 176.519 176.000 -0.094 0.000 0.932 143 Q CA 0.925 56.676 55.803 -0.087 0.000 0.916 143 Q CB 0.826 29.502 28.738 -0.103 0.000 1.024 143 Q HN 0.356 nan 8.270 nan 0.000 0.504 144 T N -4.103 110.389 114.554 -0.103 0.000 2.773 144 T HA 0.245 4.600 4.350 0.009 0.000 0.278 144 T C 0.118 174.840 174.700 0.037 0.000 1.011 144 T CA -0.759 61.276 62.100 -0.108 0.000 1.014 144 T CB 0.879 69.668 68.868 -0.132 0.000 1.293 144 T HN 0.120 nan 8.240 nan 0.000 0.554 145 H N -0.937 118.100 119.070 -0.055 0.000 2.517 145 H HA 0.396 4.958 4.556 0.009 0.000 0.282 145 H C 0.059 175.367 175.328 -0.032 0.000 1.023 145 H CA -0.594 55.433 56.048 -0.035 0.000 1.169 145 H CB 0.323 30.075 29.762 -0.017 0.000 1.454 145 H HN 0.177 nan 8.280 nan 0.000 0.556 146 V N 3.558 123.499 119.914 0.045 0.000 2.485 146 V HA 0.013 4.138 4.120 0.009 0.000 0.287 146 V C -1.772 174.335 176.094 0.021 0.000 1.022 146 V CA -1.376 60.929 62.300 0.008 0.000 1.067 146 V CB 0.562 32.331 31.823 -0.090 0.000 0.967 146 V HN 0.178 nan 8.190 nan 0.000 0.479 147 P HA 0.006 nan 4.420 nan 0.000 0.267 147 P C -0.027 177.380 177.300 0.178 0.000 1.201 147 P CA -0.126 63.037 63.100 0.104 0.000 0.775 147 P CB 0.309 32.075 31.700 0.109 0.000 0.854 148 N N 2.537 121.356 118.700 0.198 0.000 3.178 148 N HA 0.220 4.966 4.740 0.009 0.000 0.300 148 N C -0.830 174.899 175.510 0.364 0.000 1.242 148 N CA 0.019 53.273 53.050 0.339 0.000 1.192 148 N CB -1.265 37.369 38.487 0.246 0.000 1.463 148 N HN 0.314 nan 8.380 nan 0.000 0.539 149 L N -1.412 120.078 121.223 0.445 0.000 2.866 149 L HA 0.686 5.032 4.340 0.009 0.000 0.262 149 L C -1.709 175.336 176.870 0.291 0.000 0.986 149 L CA -1.227 53.738 54.840 0.209 0.000 0.925 149 L CB 1.032 43.144 42.059 0.089 0.000 1.484 149 L HN 0.000 nan 8.230 nan 0.000 0.414 150 F N -0.322 119.604 119.950 -0.039 0.000 2.686 150 F HA 0.948 5.480 4.527 0.009 0.000 0.311 150 F C -0.908 174.853 175.800 -0.066 0.000 1.128 150 F CA -0.327 57.644 58.000 -0.048 0.000 0.946 150 F CB 1.560 40.450 39.000 -0.183 0.000 1.336 150 F HN 0.727 nan 8.300 nan 0.000 0.457 151 S N 1.488 117.229 115.700 0.069 0.000 2.570 151 S HA 0.868 5.343 4.470 0.009 0.000 0.286 151 S C -1.531 173.037 174.600 -0.053 0.000 1.099 151 S CA -0.859 57.232 58.200 -0.181 0.000 0.913 151 S CB 2.029 64.959 63.200 -0.450 0.000 1.085 151 S HN 0.851 nan 8.310 nan 0.000 0.480 152 L N 1.570 122.692 121.223 -0.168 0.000 2.385 152 L HA 0.571 4.916 4.340 0.009 0.000 0.273 152 L C -0.503 176.280 176.870 -0.145 0.000 0.990 152 L CA -0.373 54.417 54.840 -0.083 0.000 0.821 152 L CB 2.102 44.157 42.059 -0.006 0.000 1.279 152 L HN 0.790 nan 8.230 nan 0.000 0.412 153 Q N 4.938 124.725 119.800 -0.022 0.000 2.454 153 Q HA 0.461 4.806 4.340 0.009 0.000 0.255 153 Q C -1.708 174.253 176.000 -0.064 0.000 1.034 153 Q CA -0.535 55.312 55.803 0.074 0.000 0.736 153 Q CB 1.190 30.085 28.738 0.262 0.000 1.210 153 Q HN 0.622 nan 8.270 nan 0.000 0.500 154 L N 3.531 124.657 121.223 -0.162 0.000 2.257 154 L HA 0.476 4.821 4.340 0.009 0.000 0.290 154 L C -0.592 176.225 176.870 -0.087 0.000 1.044 154 L CA -0.801 53.818 54.840 -0.369 0.000 0.810 154 L CB 1.055 42.739 42.059 -0.625 0.000 1.193 154 L HN 0.639 nan 8.230 nan 0.000 0.425 155 c N 3.290 121.918 118.600 0.048 0.000 2.281 155 c HA 0.546 5.121 4.570 0.009 0.000 0.325 155 c C 1.391 175.593 174.090 0.187 0.000 1.282 155 c CA -0.754 55.635 56.329 0.101 0.000 1.640 155 c CB 0.385 42.939 42.510 0.073 0.000 2.288 155 c HN 1.021 nan 8.230 nan 0.000 0.507 156 G N 2.347 111.225 108.800 0.131 0.000 2.820 156 G HA2 0.460 4.426 3.960 0.009 0.000 0.158 156 G HA3 0.460 4.426 3.960 0.009 0.000 0.158 156 G C 0.567 175.504 174.900 0.062 0.000 1.715 156 G CA 0.513 45.686 45.100 0.120 0.000 1.057 156 G HN 1.055 nan 8.290 nan 0.000 0.525 170 V N -0.895 118.968 119.914 -0.085 0.000 3.001 170 V HA 1.068 5.194 4.120 0.009 0.000 0.314 170 V C 0.119 176.185 176.094 -0.046 0.000 1.099 170 V CA 0.126 62.377 62.300 -0.080 0.000 0.989 170 V CB 1.302 32.982 31.823 -0.239 0.000 1.040 170 V HN 0.771 nan 8.190 nan 0.000 0.434 171 G N -0.361 108.492 108.800 0.088 0.000 2.766 171 G HA2 0.990 4.955 3.960 0.009 0.000 0.288 171 G HA3 0.990 4.955 3.960 0.009 0.000 0.288 171 G C -0.360 174.656 174.900 0.194 0.000 1.408 171 G CA -0.297 44.860 45.100 0.095 0.000 0.852 171 G HN 1.915 nan 8.290 nan 0.000 0.487 172 G N -1.578 107.277 108.800 0.093 0.000 2.317 172 G HA2 0.571 4.536 3.960 0.009 0.000 0.293 172 G HA3 0.571 4.536 3.960 0.009 0.000 0.293 172 G C -1.370 173.539 174.900 0.015 0.000 1.287 172 G CA 0.130 45.253 45.100 0.037 0.000 0.850 172 G HN 1.296 nan 8.290 nan 0.000 0.515 173 S N -0.418 115.288 115.700 0.011 0.000 2.547 173 S HA 0.664 5.139 4.470 0.009 0.000 0.281 173 S C -0.558 174.065 174.600 0.038 0.000 1.118 173 S CA -0.510 57.712 58.200 0.038 0.000 0.947 173 S CB 1.719 64.966 63.200 0.080 0.000 1.053 173 S HN 0.873 nan 8.310 nan 0.000 0.482 174 M N 4.543 124.167 119.600 0.040 0.000 2.023 174 M HA 0.479 4.965 4.480 0.009 0.000 0.325 174 M C -1.651 174.706 176.300 0.095 0.000 0.963 174 M CA -0.663 54.664 55.300 0.045 0.000 0.928 174 M CB 0.161 32.754 32.600 -0.013 0.000 1.429 174 M HN 0.456 nan 8.290 nan 0.000 0.404 175 I N 6.770 127.423 120.570 0.138 0.000 2.308 175 I HA 0.229 4.405 4.170 0.009 0.000 0.293 175 I C -0.083 176.153 176.117 0.198 0.000 1.078 175 I CA -0.212 61.183 61.300 0.159 0.000 1.292 175 I CB -0.082 38.029 38.000 0.185 0.000 1.423 175 I HN 0.737 nan 8.210 nan 0.000 0.493 176 I N 5.552 126.237 120.570 0.192 0.000 2.337 176 I HA 0.306 4.481 4.170 0.009 0.000 0.291 176 I C 1.247 177.510 176.117 0.244 0.000 1.046 176 I CA 0.190 61.648 61.300 0.264 0.000 1.324 176 I CB 0.879 39.007 38.000 0.214 0.000 1.409 176 I HN 0.864 nan 8.210 nan 0.000 0.494 177 G N 3.993 112.988 108.800 0.325 0.000 2.157 177 G HA2 -0.084 3.882 3.960 0.009 0.000 0.239 177 G HA3 -0.084 3.882 3.960 0.009 0.000 0.239 177 G C 0.207 175.214 174.900 0.178 0.000 0.982 177 G CA -0.231 45.014 45.100 0.241 0.000 0.650 177 G HN 1.170 nan 8.290 nan 0.000 0.527 178 G N -1.285 107.616 108.800 0.169 0.000 2.428 178 G HA2 0.593 4.558 3.960 0.009 0.000 0.304 178 G HA3 0.593 4.558 3.960 0.009 0.000 0.304 178 G C -1.531 173.434 174.900 0.107 0.000 1.303 178 G CA -0.424 44.750 45.100 0.122 0.000 0.825 178 G HN 0.757 nan 8.290 nan 0.000 0.484 179 I N 1.019 121.633 120.570 0.074 0.000 2.436 179 I HA 0.318 4.494 4.170 0.009 0.000 0.289 179 I C -1.249 174.826 176.117 -0.070 0.000 1.010 179 I CA -0.631 60.703 61.300 0.056 0.000 1.098 179 I CB 2.175 40.157 38.000 -0.031 0.000 1.266 179 I HN 0.335 nan 8.210 nan 0.000 0.434 180 D N 5.722 126.132 120.400 0.017 0.000 2.443 180 D HA 0.158 4.804 4.640 0.009 0.000 0.221 180 D C 1.054 177.217 176.300 -0.228 0.000 1.097 180 D CA -0.227 53.725 54.000 -0.080 0.000 0.865 180 D CB 0.665 41.468 40.800 0.005 0.000 1.034 180 D HN 0.481 nan 8.370 nan 0.000 0.511 181 H N 1.561 120.606 119.070 -0.042 0.000 2.518 181 H HA -0.103 4.459 4.556 0.009 0.000 0.289 181 H C 1.765 176.833 175.328 -0.433 0.000 1.051 181 H CA 1.126 57.016 56.048 -0.262 0.000 1.280 181 H CB 0.202 29.854 29.762 -0.183 0.000 1.380 181 H HN 0.384 nan 8.280 nan 0.000 0.566 182 S N 0.430 116.026 115.700 -0.174 0.000 2.561 182 S HA 0.030 4.505 4.470 0.009 0.000 0.225 182 S C 1.751 176.225 174.600 -0.209 0.000 0.977 182 S CA 0.045 58.142 58.200 -0.173 0.000 0.926 182 S CB -0.379 62.768 63.200 -0.088 0.000 0.769 182 S HN 0.293 nan 8.310 nan 0.000 0.533 183 L N 0.516 121.564 121.223 -0.292 0.000 2.592 183 L HA 0.370 4.715 4.340 0.009 0.000 0.227 183 L C 0.179 176.919 176.870 -0.216 0.000 1.127 183 L CA -0.365 54.314 54.840 -0.269 0.000 0.884 183 L CB -0.421 41.427 42.059 -0.352 0.000 1.065 183 L HN 0.573 nan 8.230 nan 0.000 0.457 184 Y N -2.476 117.634 120.300 -0.316 0.000 2.625 184 Y HA 0.676 5.232 4.550 0.009 0.000 0.338 184 Y C -0.328 175.515 175.900 -0.094 0.000 1.123 184 Y CA -1.448 56.543 58.100 -0.181 0.000 1.046 184 Y CB 0.903 39.253 38.460 -0.184 0.000 1.299 184 Y HN -0.079 nan 8.280 nan 0.000 0.464 185 T N -0.908 113.696 114.554 0.083 0.000 2.942 185 T HA 0.804 5.159 4.350 0.009 0.000 0.289 185 T C 0.464 175.252 174.700 0.148 0.000 1.044 185 T CA -0.254 61.846 62.100 0.000 0.000 1.023 185 T CB 1.066 69.905 68.868 -0.048 0.000 1.123 185 T HN 2.292 nan 8.240 nan 0.000 0.512 186 G N 1.363 110.213 108.800 0.083 0.000 2.645 186 G HA2 -0.061 3.904 3.960 0.009 0.000 0.239 186 G HA3 -0.061 3.904 3.960 0.009 0.000 0.239 186 G C -0.221 174.802 174.900 0.206 0.000 1.331 186 G CA -0.266 44.912 45.100 0.130 0.000 0.890 186 G HN 1.319 nan 8.290 nan 0.000 0.572 187 S N -0.655 115.150 115.700 0.175 0.000 2.608 187 S HA 0.680 5.155 4.470 0.009 0.000 0.291 187 S C 0.352 174.929 174.600 -0.038 0.000 1.146 187 S CA -0.633 57.605 58.200 0.062 0.000 1.043 187 S CB 1.644 64.781 63.200 -0.105 0.000 1.037 187 S HN 0.660 nan 8.310 nan 0.000 0.520 188 L N 1.760 122.856 121.223 -0.212 0.000 2.305 188 L HA 0.364 4.709 4.340 0.009 0.000 0.281 188 L C -1.147 175.334 176.870 -0.647 0.000 1.085 188 L CA -0.229 54.359 54.840 -0.419 0.000 0.813 188 L CB 0.537 42.305 42.059 -0.484 0.000 1.157 188 L HN 0.659 nan 8.230 nan 0.000 0.436 189 W N 2.888 123.810 121.300 -0.631 0.000 2.475 189 W HA 0.433 5.099 4.660 0.009 0.000 0.317 189 W C -0.729 175.246 176.519 -0.907 0.000 1.046 189 W CA -0.240 56.585 57.345 -0.866 0.000 1.215 189 W CB 1.062 29.619 29.460 -1.504 0.000 1.335 189 W HN 0.214 nan 8.180 nan 0.000 0.471 190 Y N 1.664 121.826 120.300 -0.230 0.000 2.387 190 Y HA 0.541 5.096 4.550 0.009 0.000 0.336 190 Y C 0.582 176.685 175.900 0.338 0.000 1.067 190 Y CA -0.738 57.380 58.100 0.029 0.000 1.114 190 Y CB 2.092 40.535 38.460 -0.028 0.000 1.208 190 Y HN 0.144 nan 8.280 nan 0.000 0.458 191 T N 4.652 119.529 114.554 0.539 0.000 2.863 191 T HA 0.504 4.859 4.350 0.009 0.000 0.285 191 T C -2.891 171.986 174.700 0.294 0.000 1.009 191 T CA -2.614 59.757 62.100 0.451 0.000 0.989 191 T CB 1.098 70.199 68.868 0.387 0.000 1.004 191 T HN 0.240 nan 8.240 nan 0.000 0.455 192 P HA 0.287 nan 4.420 nan 0.000 0.271 192 P C -0.512 176.897 177.300 0.181 0.000 1.216 192 P CA -0.220 62.984 63.100 0.175 0.000 0.776 192 P CB 0.296 32.080 31.700 0.139 0.000 0.881 193 I N 3.761 124.441 120.570 0.183 0.000 2.363 193 I HA 0.117 4.293 4.170 0.009 0.000 0.292 193 I C 2.011 178.233 176.117 0.175 0.000 1.075 193 I CA -0.022 61.411 61.300 0.222 0.000 1.333 193 I CB 0.437 38.599 38.000 0.269 0.000 1.415 193 I HN 0.456 nan 8.210 nan 0.000 0.502 194 R N 5.799 126.414 120.500 0.191 0.000 2.080 194 R HA -0.044 4.302 4.340 0.009 0.000 0.236 194 R C 0.897 177.274 176.300 0.130 0.000 1.137 194 R CA 1.475 57.671 56.100 0.160 0.000 0.943 194 R CB 0.271 30.685 30.300 0.191 0.000 0.846 194 R HN 0.573 nan 8.270 nan 0.000 0.431 195 R N 0.048 120.666 120.500 0.196 0.000 2.668 195 R HA 0.125 4.470 4.340 0.009 0.000 0.272 195 R C -1.473 174.928 176.300 0.168 0.000 1.019 195 R CA -0.477 55.684 56.100 0.101 0.000 0.894 195 R CB 1.733 32.010 30.300 -0.038 0.000 1.228 195 R HN 0.114 nan 8.270 nan 0.000 0.460 196 E N 4.472 124.603 120.200 -0.115 0.000 1.856 196 E HA 0.080 4.436 4.350 0.009 0.000 0.263 196 E C -0.195 176.323 176.600 -0.137 0.000 1.137 196 E CA -0.029 56.047 56.400 -0.541 0.000 1.007 196 E CB 0.287 29.396 29.700 -0.986 0.000 1.117 196 E HN 0.477 nan 8.360 nan 0.000 0.438 197 W N 1.685 122.914 121.300 -0.118 0.000 4.558 197 W HA 0.164 4.829 4.660 0.008 0.000 0.167 197 W C -0.359 176.165 176.519 0.008 0.000 3.435 197 W CA -0.237 57.093 57.345 -0.025 0.000 1.301 197 W CB -0.371 29.059 29.460 -0.052 0.000 2.030 197 W HN 0.039 nan 8.180 nan 0.000 0.464 198 Y N 0.638 120.618 120.300 -0.533 0.000 2.340 198 Y HA 0.343 4.899 4.550 0.009 0.000 0.327 198 Y C -0.159 175.635 175.900 -0.178 0.000 1.321 198 Y CA -0.371 57.458 58.100 -0.452 0.000 1.433 198 Y CB 0.199 38.220 38.460 -0.733 0.000 1.373 198 Y HN -0.145 nan 8.280 nan 0.000 0.538 199 Y N 1.082 121.550 120.300 0.280 0.000 2.632 199 Y HA 0.114 4.670 4.550 0.009 0.000 0.336 199 Y C 0.336 176.371 175.900 0.225 0.000 1.237 199 Y CA -0.278 58.016 58.100 0.323 0.000 1.595 199 Y CB -0.187 38.490 38.460 0.362 0.000 1.508 199 Y HN 0.399 nan 8.280 nan 0.000 0.480 200 E N 2.870 123.254 120.200 0.305 0.000 2.289 200 E HA 0.422 4.777 4.350 0.009 0.000 0.278 200 E C -0.739 176.012 176.600 0.252 0.000 1.032 200 E CA -0.492 56.062 56.400 0.257 0.000 0.854 200 E CB 0.816 30.752 29.700 0.394 0.000 1.046 200 E HN 0.430 nan 8.360 nan 0.000 0.409 201 V N 1.599 121.628 119.914 0.192 0.000 3.155 201 V HA 0.632 4.758 4.120 0.009 0.000 0.313 201 V C -0.409 175.758 176.094 0.121 0.000 1.162 201 V CA -1.011 61.384 62.300 0.159 0.000 1.048 201 V CB 1.662 33.569 31.823 0.141 0.000 1.092 201 V HN 0.595 nan 8.190 nan 0.000 0.447 202 I N 1.642 122.265 120.570 0.089 0.000 2.410 202 I HA 0.475 4.650 4.170 0.009 0.000 0.286 202 I C -0.678 175.450 176.117 0.018 0.000 1.009 202 I CA -0.403 60.942 61.300 0.075 0.000 1.111 202 I CB 1.750 39.801 38.000 0.086 0.000 1.262 202 I HN 0.501 nan 8.210 nan 0.000 0.443 203 I N 6.802 127.388 120.570 0.026 0.000 2.371 203 I HA 0.089 4.264 4.170 0.009 0.000 0.290 203 I C 1.181 177.330 176.117 0.053 0.000 1.028 203 I CA -0.199 61.084 61.300 -0.030 0.000 1.345 203 I CB 1.515 39.484 38.000 -0.050 0.000 1.407 203 I HN 0.495 nan 8.210 nan 0.000 0.501 204 V N 2.969 122.882 119.914 -0.001 0.000 3.661 204 V HA 0.390 4.516 4.120 0.009 0.000 0.271 204 V C 0.571 176.688 176.094 0.038 0.000 1.315 204 V CA 0.130 62.456 62.300 0.044 0.000 1.072 204 V CB -0.192 31.629 31.823 -0.003 0.000 0.830 204 V HN 0.878 nan 8.190 nan 0.000 0.443 205 R N -0.559 119.897 120.500 -0.073 0.000 2.687 205 R HA 0.657 5.003 4.340 0.009 0.000 0.265 205 R C -2.499 173.594 176.300 -0.344 0.000 1.048 205 R CA -0.359 55.624 56.100 -0.194 0.000 0.884 205 R CB 2.520 32.509 30.300 -0.518 0.000 1.258 205 R HN 0.047 nan 8.270 nan 0.000 0.469 206 V N 2.408 122.079 119.914 -0.405 0.000 2.686 206 V HA 0.496 4.621 4.120 0.009 0.000 0.306 206 V C -0.886 175.115 176.094 -0.154 0.000 1.065 206 V CA -0.755 61.332 62.300 -0.356 0.000 0.894 206 V CB 2.048 33.480 31.823 -0.651 0.000 1.004 206 V HN 0.777 nan 8.190 nan 0.000 0.424 207 E N 4.047 124.213 120.200 -0.057 0.000 2.317 207 E HA 0.666 5.022 4.350 0.009 0.000 0.270 207 E C -1.456 175.140 176.600 -0.007 0.000 0.885 207 E CA -0.779 55.612 56.400 -0.015 0.000 0.760 207 E CB 3.266 32.993 29.700 0.044 0.000 1.227 207 E HN 0.517 nan 8.360 nan 0.000 0.434 208 I N 2.644 123.217 120.570 0.005 0.000 2.439 208 I HA 0.205 4.381 4.170 0.009 0.000 0.285 208 I C -0.452 175.693 176.117 0.046 0.000 1.021 208 I CA -0.667 60.648 61.300 0.025 0.000 1.091 208 I CB 1.221 39.227 38.000 0.010 0.000 1.242 208 I HN 0.513 nan 8.210 nan 0.000 0.439 209 N N 5.002 123.744 118.700 0.070 0.000 2.725 209 N HA -0.190 4.556 4.740 0.009 0.000 0.251 209 N C 0.902 176.449 175.510 0.062 0.000 1.031 209 N CA 1.408 54.505 53.050 0.078 0.000 0.720 209 N CB -0.779 37.760 38.487 0.088 0.000 0.930 209 N HN 1.135 nan 8.380 nan 0.000 0.543 210 G N -1.000 107.834 108.800 0.056 0.000 2.168 210 G HA2 -0.364 3.601 3.960 0.009 0.000 0.263 210 G HA3 -0.364 3.601 3.960 0.009 0.000 0.263 210 G C -0.115 174.807 174.900 0.036 0.000 0.977 210 G CA 0.796 45.928 45.100 0.054 0.000 0.659 210 G HN 0.770 nan 8.290 nan 0.000 0.533 211 Q N 0.565 120.379 119.800 0.024 0.000 2.322 211 Q HA 0.469 4.814 4.340 0.009 0.000 0.265 211 Q C -0.717 175.278 176.000 -0.008 0.000 0.985 211 Q CA -0.900 54.908 55.803 0.008 0.000 0.849 211 Q CB 1.066 29.809 28.738 0.009 0.000 1.274 211 Q HN 0.175 nan 8.270 nan 0.000 0.449 212 D N 3.502 123.887 120.400 -0.024 0.000 2.455 212 D HA -0.030 4.615 4.640 0.009 0.000 0.241 212 D C 0.683 176.978 176.300 -0.008 0.000 1.138 212 D CA 0.116 54.093 54.000 -0.039 0.000 0.877 212 D CB 1.148 41.914 40.800 -0.056 0.000 1.187 212 D HN 0.642 nan 8.370 nan 0.000 0.451 213 L N 3.375 124.610 121.223 0.020 0.000 2.376 213 L HA -0.028 4.318 4.340 0.009 0.000 0.219 213 L C 1.359 178.259 176.870 0.050 0.000 1.133 213 L CA 0.839 55.711 54.840 0.052 0.000 0.816 213 L CB -0.556 41.575 42.059 0.120 0.000 0.933 213 L HN 0.610 nan 8.230 nan 0.000 0.449 214 K N -0.790 119.639 120.400 0.048 0.000 3.071 214 K HA -0.224 4.102 4.320 0.009 0.000 0.265 214 K C -0.060 176.525 176.600 -0.024 0.000 1.060 214 K CA 0.570 56.861 56.287 0.006 0.000 0.767 214 K CB -1.608 30.884 32.500 -0.013 0.000 1.241 214 K HN 0.294 nan 8.250 nan 0.000 0.486 215 M N 0.219 119.796 119.600 -0.037 0.000 2.573 215 M HA 0.156 4.641 4.480 0.009 0.000 0.309 215 M C 0.289 176.416 176.300 -0.289 0.000 1.202 215 M CA -0.891 54.303 55.300 -0.175 0.000 0.975 215 M CB 0.938 33.389 32.600 -0.250 0.000 1.600 215 M HN 0.026 nan 8.290 nan 0.000 0.479 216 D N 0.736 120.974 120.400 -0.271 0.000 2.450 216 D HA 0.008 4.654 4.640 0.009 0.000 0.247 216 D C 1.100 177.149 176.300 -0.418 0.000 1.162 216 D CA -0.295 53.559 54.000 -0.242 0.000 0.879 216 D CB 0.880 41.577 40.800 -0.171 0.000 1.163 216 D HN 0.737 nan 8.370 nan 0.000 0.472 217 c N 3.637 122.050 118.600 -0.313 0.000 2.409 217 c HA -0.037 4.538 4.570 0.009 0.000 0.288 217 c C 2.019 175.997 174.090 -0.186 0.000 1.395 217 c CA 0.052 56.197 56.329 -0.307 0.000 1.792 217 c CB -0.807 41.717 42.510 0.024 0.000 1.847 217 c HN 0.639 nan 8.230 nan 0.000 0.534 218 K N 0.814 121.142 120.400 -0.121 0.000 2.147 218 K HA -0.091 4.234 4.320 0.009 0.000 0.205 218 K C 2.164 178.750 176.600 -0.024 0.000 1.049 218 K CA 1.400 57.692 56.287 0.008 0.000 0.936 218 K CB -0.149 32.387 32.500 0.060 0.000 0.722 218 K HN 0.571 nan 8.250 nan 0.000 0.446 219 E N 0.158 120.240 120.200 -0.197 0.000 2.153 219 E HA -0.183 4.173 4.350 0.009 0.000 0.194 219 E C 1.801 178.395 176.600 -0.011 0.000 0.988 219 E CA 1.262 57.559 56.400 -0.173 0.000 0.811 219 E CB -0.241 29.285 29.700 -0.290 0.000 0.746 219 E HN 0.550 nan 8.360 nan 0.000 0.466 220 Y N 0.823 121.142 120.300 0.032 0.000 2.352 220 Y HA -0.053 4.502 4.550 0.009 0.000 0.292 220 Y C 1.526 177.450 175.900 0.041 0.000 1.136 220 Y CA 0.416 58.531 58.100 0.025 0.000 1.227 220 Y CB 0.176 38.635 38.460 -0.001 0.000 0.991 220 Y HN 0.036 nan 8.280 nan 0.000 0.545 221 N N -0.978 117.844 118.700 0.204 0.000 2.282 221 N HA -0.047 4.698 4.740 0.009 0.000 0.240 221 N C -0.637 174.959 175.510 0.142 0.000 1.182 221 N CA -0.174 52.974 53.050 0.163 0.000 0.874 221 N CB 0.004 38.598 38.487 0.179 0.000 1.126 221 N HN 0.176 nan 8.380 nan 0.000 0.516 222 Y N 3.185 123.444 120.300 -0.068 0.000 2.853 222 Y HA -0.094 4.460 4.550 0.007 0.000 0.365 222 Y C 1.004 176.731 175.900 -0.288 0.000 1.310 222 Y CA 0.696 58.623 58.100 -0.287 0.000 1.703 222 Y CB -0.515 37.792 38.460 -0.255 0.000 1.238 222 Y HN 0.297 nan 8.280 nan 0.000 0.510 223 D N 1.737 121.803 120.400 -0.556 0.000 3.418 223 D HA -0.201 4.444 4.640 0.009 0.000 0.228 223 D C -0.936 175.428 176.300 0.106 0.000 0.866 223 D CA 1.921 55.741 54.000 -0.300 0.000 2.122 223 D CB -1.171 39.358 40.800 -0.452 0.000 1.232 223 D HN 0.730 nan 8.370 nan 0.000 0.566 224 K N -1.263 119.155 120.400 0.031 0.000 2.711 224 K HA 0.693 5.018 4.320 0.009 0.000 0.294 224 K C -1.734 174.878 176.600 0.019 0.000 1.037 224 K CA -0.823 55.527 56.287 0.105 0.000 0.858 224 K CB 1.409 33.990 32.500 0.135 0.000 1.521 224 K HN 0.059 nan 8.250 nan 0.000 0.386 225 S N 0.946 116.673 115.700 0.045 0.000 2.594 225 S HA 0.660 5.135 4.470 0.009 0.000 0.296 225 S C -0.683 173.921 174.600 0.007 0.000 1.124 225 S CA -0.837 57.372 58.200 0.016 0.000 1.011 225 S CB 0.536 63.769 63.200 0.054 0.000 1.016 225 S HN 0.564 nan 8.310 nan 0.000 0.485 226 I N -0.315 120.232 120.570 -0.038 0.000 3.042 226 I HA 0.806 4.981 4.170 0.009 0.000 0.310 226 I C -1.273 174.891 176.117 0.080 0.000 1.117 226 I CA -1.242 60.061 61.300 0.004 0.000 1.003 226 I CB 1.885 39.784 38.000 -0.167 0.000 1.228 226 I HN 0.245 nan 8.210 nan 0.000 0.443 227 V N 2.577 122.604 119.914 0.189 0.000 2.370 227 V HA 0.413 4.539 4.120 0.009 0.000 0.283 227 V C -0.991 175.239 176.094 0.228 0.000 1.023 227 V CA 0.063 62.491 62.300 0.214 0.000 0.857 227 V CB 1.015 32.989 31.823 0.252 0.000 0.985 227 V HN 0.771 nan 8.190 nan 0.000 0.443 228 D N 2.762 123.252 120.400 0.151 0.000 2.402 228 D HA 0.237 4.883 4.640 0.009 0.000 0.252 228 D C 1.065 177.412 176.300 0.079 0.000 1.294 228 D CA -0.071 54.000 54.000 0.118 0.000 0.948 228 D CB 1.923 42.774 40.800 0.085 0.000 1.202 228 D HN 0.458 nan 8.370 nan 0.000 0.561 229 S N 1.471 117.200 115.700 0.049 0.000 2.469 229 S HA -0.025 4.451 4.470 0.009 0.000 0.238 229 S C 1.776 176.387 174.600 0.019 0.000 0.998 229 S CA 0.689 58.897 58.200 0.013 0.000 0.957 229 S CB -0.002 63.160 63.200 -0.063 0.000 0.764 229 S HN 0.429 nan 8.310 nan 0.000 0.514 230 G N 0.181 108.981 108.800 -0.000 0.000 3.042 230 G HA2 0.298 4.264 3.960 0.009 0.000 0.212 230 G HA3 0.298 4.264 3.960 0.009 0.000 0.212 230 G C 0.066 174.959 174.900 -0.012 0.000 1.166 230 G CA -0.061 45.017 45.100 -0.037 0.000 0.767 230 G HN 0.470 nan 8.290 nan 0.000 0.546 231 T N 0.115 114.684 114.554 0.026 0.000 2.807 231 T HA 0.365 4.721 4.350 0.009 0.000 0.279 231 T C 1.293 176.023 174.700 0.050 0.000 0.993 231 T CA -0.369 61.749 62.100 0.030 0.000 0.970 231 T CB 1.972 70.856 68.868 0.027 0.000 0.950 231 T HN -0.034 nan 8.240 nan 0.000 0.441 232 T N 3.328 117.911 114.554 0.047 0.000 2.701 232 T HA -0.028 4.327 4.350 0.009 0.000 0.263 232 T C 1.136 175.868 174.700 0.053 0.000 1.040 232 T CA 1.039 63.175 62.100 0.060 0.000 1.147 232 T CB -0.086 68.812 68.868 0.049 0.000 0.865 232 T HN 0.438 nan 8.240 nan 0.000 0.426 233 N N 0.825 119.542 118.700 0.028 0.000 2.413 233 N HA 0.308 5.053 4.740 0.009 0.000 0.266 233 N C -0.699 174.817 175.510 0.010 0.000 1.238 233 N CA -0.560 52.494 53.050 0.007 0.000 0.972 233 N CB 0.281 38.754 38.487 -0.023 0.000 1.210 233 N HN 0.148 nan 8.380 nan 0.000 0.547 234 L N 1.224 122.441 121.223 -0.009 0.000 2.255 234 L HA 0.344 4.690 4.340 0.009 0.000 0.289 234 L C -0.443 176.422 176.870 -0.009 0.000 1.046 234 L CA -0.413 54.425 54.840 -0.003 0.000 0.816 234 L CB 0.136 42.184 42.059 -0.019 0.000 1.197 234 L HN 0.322 nan 8.230 nan 0.000 0.427 235 R N 6.084 126.582 120.500 -0.003 0.000 2.338 235 R HA 0.636 4.981 4.340 0.009 0.000 0.317 235 R C -1.180 175.130 176.300 0.016 0.000 0.968 235 R CA -0.643 55.452 56.100 -0.009 0.000 0.849 235 R CB 1.809 32.089 30.300 -0.034 0.000 1.128 235 R HN 0.592 nan 8.270 nan 0.000 0.448 236 L N 4.290 125.550 121.223 0.062 0.000 2.362 236 L HA 0.532 4.877 4.340 0.009 0.000 0.271 236 L C -2.175 174.759 176.870 0.106 0.000 1.002 236 L CA -2.656 52.249 54.840 0.109 0.000 0.818 236 L CB 2.335 44.509 42.059 0.191 0.000 1.298 236 L HN 0.349 nan 8.230 nan 0.000 0.420 237 P HA -0.026 nan 4.420 nan 0.000 0.267 237 P C 0.203 177.597 177.300 0.155 0.000 1.200 237 P CA -0.154 63.012 63.100 0.110 0.000 0.772 237 P CB 1.042 32.834 31.700 0.155 0.000 0.855 238 K N 3.355 123.829 120.400 0.125 0.000 2.044 238 K HA -0.276 4.049 4.320 0.009 0.000 0.224 238 K C 1.729 178.436 176.600 0.178 0.000 1.056 238 K CA 2.439 58.813 56.287 0.144 0.000 0.962 238 K CB -0.284 32.276 32.500 0.099 0.000 0.730 238 K HN 0.322 nan 8.250 nan 0.000 0.453 239 K N -0.087 120.380 120.400 0.112 0.000 2.063 239 K HA -0.140 4.185 4.320 0.009 0.000 0.208 239 K C 2.110 178.763 176.600 0.088 0.000 1.048 239 K CA 1.784 58.111 56.287 0.067 0.000 0.928 239 K CB -0.131 32.366 32.500 -0.005 0.000 0.713 239 K HN 0.080 nan 8.250 nan 0.000 0.442 240 V N 1.039 121.030 119.914 0.128 0.000 2.358 240 V HA -0.222 3.904 4.120 0.009 0.000 0.246 240 V C 1.980 178.158 176.094 0.140 0.000 1.047 240 V CA 1.559 63.951 62.300 0.155 0.000 1.035 240 V CB -0.552 31.402 31.823 0.219 0.000 0.658 240 V HN 0.216 nan 8.190 nan 0.000 0.452 241 F N 1.542 121.519 119.950 0.045 0.000 2.126 241 F HA -0.197 4.334 4.527 0.007 0.000 0.299 241 F C 2.371 178.191 175.800 0.033 0.000 1.096 241 F CA 2.129 60.154 58.000 0.041 0.000 1.255 241 F CB -0.235 38.793 39.000 0.046 0.000 0.997 241 F HN 0.232 nan 8.300 nan 0.000 0.479 242 E N 0.306 120.525 120.200 0.031 0.000 2.077 242 E HA -0.191 4.165 4.350 0.009 0.000 0.193 242 E C 2.414 178.919 176.600 -0.159 0.000 0.989 242 E CA 1.042 57.388 56.400 -0.091 0.000 0.800 242 E CB -0.518 29.205 29.700 0.038 0.000 0.746 242 E HN 0.503 nan 8.360 nan 0.000 0.452 243 A N 1.647 124.417 122.820 -0.083 0.000 1.902 243 A HA -0.120 4.206 4.320 0.009 0.000 0.217 243 A C 2.403 179.913 177.584 -0.123 0.000 1.181 243 A CA 1.732 53.721 52.037 -0.079 0.000 0.623 243 A CB -0.616 18.374 19.000 -0.017 0.000 0.818 243 A HN 0.290 nan 8.150 nan 0.000 0.443 244 A N -0.614 122.119 122.820 -0.144 0.000 1.873 244 A HA 0.019 4.344 4.320 0.009 0.000 0.215 244 A C 2.232 179.677 177.584 -0.232 0.000 1.186 244 A CA 1.734 53.676 52.037 -0.159 0.000 0.616 244 A CB -0.973 17.943 19.000 -0.140 0.000 0.823 244 A HN 0.383 nan 8.150 nan 0.000 0.442 245 V N 0.502 120.182 119.914 -0.391 0.000 2.343 245 V HA -0.293 3.833 4.120 0.009 0.000 0.247 245 V C 2.560 178.346 176.094 -0.513 0.000 1.051 245 V CA 2.433 64.432 62.300 -0.502 0.000 1.036 245 V CB -0.701 30.716 31.823 -0.678 0.000 0.654 245 V HN 0.723 nan 8.190 nan 0.000 0.451 246 K N 0.004 120.180 120.400 -0.373 0.000 2.063 246 K HA -0.247 4.079 4.320 0.009 0.000 0.208 246 K C 2.467 178.920 176.600 -0.246 0.000 1.048 246 K CA 2.031 58.139 56.287 -0.297 0.000 0.928 246 K CB -0.343 32.042 32.500 -0.192 0.000 0.713 246 K HN 0.422 nan 8.250 nan 0.000 0.442 247 S N 0.346 115.935 115.700 -0.186 0.000 2.368 247 S HA -0.067 4.409 4.470 0.009 0.000 0.224 247 S C 1.938 176.478 174.600 -0.100 0.000 1.029 247 S CA 1.091 59.222 58.200 -0.114 0.000 0.988 247 S CB -0.246 62.911 63.200 -0.071 0.000 0.838 247 S HN 0.380 nan 8.310 nan 0.000 0.462 248 I N 1.031 121.527 120.570 -0.124 0.000 2.315 248 I HA -0.147 4.028 4.170 0.009 0.000 0.248 248 I C 2.620 178.668 176.117 -0.114 0.000 1.117 248 I CA 1.090 62.387 61.300 -0.004 0.000 1.404 248 I CB -0.278 37.789 38.000 0.111 0.000 1.071 248 I HN 0.275 nan 8.210 nan 0.000 0.419 249 K N 1.050 121.164 120.400 -0.476 0.000 2.002 249 K HA -0.157 4.168 4.320 0.009 0.000 0.209 249 K C 2.323 178.807 176.600 -0.192 0.000 1.048 249 K CA 1.630 57.583 56.287 -0.557 0.000 0.930 249 K CB -0.316 31.732 32.500 -0.754 0.000 0.714 249 K HN 0.285 nan 8.250 nan 0.000 0.438 250 A N 1.350 124.073 122.820 -0.161 0.000 1.940 250 A HA -0.168 4.157 4.320 0.009 0.000 0.219 250 A C 2.290 179.856 177.584 -0.030 0.000 1.176 250 A CA 2.027 54.018 52.037 -0.076 0.000 0.631 250 A CB -0.653 18.303 19.000 -0.073 0.000 0.814 250 A HN 0.387 nan 8.150 nan 0.000 0.446 251 A N -0.237 122.573 122.820 -0.016 0.000 2.066 251 A HA 0.079 4.405 4.320 0.009 0.000 0.218 251 A C 2.058 179.632 177.584 -0.016 0.000 1.157 251 A CA 1.751 53.794 52.037 0.010 0.000 0.670 251 A CB -0.472 18.561 19.000 0.055 0.000 0.804 251 A HN 1.014 nan 8.150 nan 0.000 0.453 252 S N -0.490 115.205 115.700 -0.009 0.000 2.602 252 S HA 0.096 4.571 4.470 0.009 0.000 0.240 252 S C 1.443 176.136 174.600 0.156 0.000 0.992 252 S CA 0.590 58.771 58.200 -0.033 0.000 0.971 252 S CB -0.331 62.791 63.200 -0.130 0.000 0.855 252 S HN 0.716 nan 8.310 nan 0.000 0.481 253 S N 2.632 118.393 115.700 0.103 0.000 2.392 253 S HA -0.219 4.256 4.470 0.009 0.000 0.232 253 S C 1.883 176.568 174.600 0.142 0.000 1.041 253 S CA 1.862 60.141 58.200 0.131 0.000 1.026 253 S CB -1.982 61.252 63.200 0.056 0.000 0.845 253 S HN 0.800 nan 8.310 nan 0.000 0.465 254 T N -0.656 113.949 114.554 0.085 0.000 3.320 254 T HA 0.163 4.519 4.350 0.009 0.000 0.262 254 T C 0.236 174.979 174.700 0.071 0.000 1.187 254 T CA 0.299 62.432 62.100 0.055 0.000 1.038 254 T CB -0.438 68.436 68.868 0.011 0.000 0.939 254 T HN 0.396 nan 8.240 nan 0.000 0.550 255 E N 0.515 120.808 120.200 0.155 0.000 2.416 255 E HA 0.493 4.849 4.350 0.009 0.000 0.273 255 E C -0.841 175.786 176.600 0.045 0.000 0.935 255 E CA -0.849 55.600 56.400 0.082 0.000 0.784 255 E CB 2.106 31.867 29.700 0.101 0.000 1.301 255 E HN 0.319 nan 8.360 nan 0.000 0.454 256 K N 1.153 121.408 120.400 -0.243 0.000 2.206 256 K HA 0.563 4.889 4.320 0.009 0.000 0.264 256 K C -0.892 175.378 176.600 -0.550 0.000 0.967 256 K CA -0.449 55.730 56.287 -0.179 0.000 0.844 256 K CB 0.974 33.401 32.500 -0.122 0.000 1.099 256 K HN 0.216 nan 8.250 nan 0.000 0.441 257 F N 1.634 121.590 119.950 0.011 0.000 2.556 257 F HA 0.297 4.829 4.527 0.009 0.000 0.314 257 F C -1.645 174.154 175.800 -0.001 0.000 1.106 257 F CA -2.415 55.515 58.000 -0.116 0.000 0.911 257 F CB 1.516 40.440 39.000 -0.128 0.000 1.190 257 F HN 0.393 nan 8.300 nan 0.000 0.448 258 P HA -0.117 nan 4.420 nan 0.000 0.231 258 P C 0.529 177.948 177.300 0.199 0.000 1.154 258 P CA 1.493 64.658 63.100 0.108 0.000 0.762 258 P CB 0.098 31.833 31.700 0.058 0.000 0.790 259 D N -2.463 118.130 120.400 0.321 0.000 2.527 259 D HA -0.224 4.421 4.640 0.009 0.000 0.160 259 D C 1.498 177.994 176.300 0.326 0.000 1.646 259 D CA 2.008 56.259 54.000 0.418 0.000 1.652 259 D CB -1.771 39.208 40.800 0.297 0.000 1.337 259 D HN 0.237 nan 8.370 nan 0.000 0.432 260 G N -0.984 107.951 108.800 0.224 0.000 2.598 260 G HA2 -0.038 3.928 3.960 0.009 0.000 0.215 260 G HA3 -0.038 3.928 3.960 0.009 0.000 0.215 260 G C 1.285 176.288 174.900 0.171 0.000 1.131 260 G CA 0.811 46.017 45.100 0.177 0.000 0.785 260 G HN 0.442 nan 8.290 nan 0.000 0.539 261 F N 0.603 120.551 119.950 -0.003 0.000 2.102 261 F HA -0.033 4.500 4.527 0.009 0.000 0.298 261 F C 2.066 177.775 175.800 -0.152 0.000 1.105 261 F CA 1.064 58.983 58.000 -0.135 0.000 1.239 261 F CB -0.314 38.500 39.000 -0.310 0.000 0.991 261 F HN 0.230 nan 8.300 nan 0.000 0.474 262 W N -0.115 121.114 121.300 -0.118 0.000 2.611 262 W HA -0.045 4.620 4.660 0.008 0.000 0.251 262 W C 1.272 177.836 176.519 0.074 0.000 1.265 262 W CA -0.022 57.141 57.345 -0.305 0.000 1.295 262 W CB -0.313 29.020 29.460 -0.211 0.000 1.129 262 W HN 0.015 nan 8.180 nan 0.000 0.630 263 L N -0.092 121.286 121.223 0.259 0.000 2.640 263 L HA 0.376 4.721 4.340 0.009 0.000 0.230 263 L C 1.895 178.860 176.870 0.159 0.000 1.123 263 L CA 0.938 55.928 54.840 0.250 0.000 0.900 263 L CB -0.453 41.718 42.059 0.186 0.000 1.146 263 L HN 0.125 nan 8.230 nan 0.000 0.484 264 G N -0.396 108.463 108.800 0.098 0.000 2.148 264 G HA2 -0.319 3.646 3.960 0.009 0.000 0.254 264 G HA3 -0.319 3.646 3.960 0.009 0.000 0.254 264 G C 0.958 175.896 174.900 0.064 0.000 0.981 264 G CA 0.580 45.715 45.100 0.057 0.000 0.670 264 G HN 0.456 nan 8.290 nan 0.000 0.528 265 E N -0.907 119.340 120.200 0.079 0.000 2.478 265 E HA 0.211 4.567 4.350 0.009 0.000 0.194 265 E C 0.878 177.529 176.600 0.086 0.000 1.045 265 E CA 0.740 57.187 56.400 0.078 0.000 0.868 265 E CB 0.293 30.042 29.700 0.082 0.000 0.885 265 E HN 0.484 nan 8.360 nan 0.000 0.505 266 Q N 0.843 120.712 119.800 0.115 0.000 2.353 266 Q HA 0.312 4.658 4.340 0.009 0.000 0.275 266 Q C -1.923 174.210 176.000 0.222 0.000 1.029 266 Q CA -0.903 54.979 55.803 0.130 0.000 0.848 266 Q CB 1.428 30.238 28.738 0.119 0.000 1.390 266 Q HN 0.075 nan 8.270 nan 0.000 0.401 267 L N 0.889 122.205 121.223 0.154 0.000 2.360 267 L HA 0.916 5.261 4.340 0.009 0.000 0.271 267 L C -0.791 176.079 176.870 0.000 0.000 1.057 267 L CA -0.841 54.111 54.840 0.186 0.000 0.803 267 L CB 1.186 43.303 42.059 0.097 0.000 1.207 267 L HN 0.346 nan 8.230 nan 0.000 0.445 268 V N 0.633 120.467 119.914 -0.135 0.000 2.630 268 V HA 0.645 4.771 4.120 0.009 0.000 0.305 268 V C -0.102 175.683 176.094 -0.514 0.000 1.046 268 V CA -0.231 61.735 62.300 -0.557 0.000 0.934 268 V CB 1.578 32.747 31.823 -1.090 0.000 1.003 268 V HN 1.085 nan 8.190 nan 0.000 0.451 269 c N 2.600 120.791 118.600 -0.680 0.000 2.848 269 c HA 0.774 5.349 4.570 0.009 0.000 0.317 269 c C -1.048 172.649 174.090 -0.655 0.000 1.260 269 c CA -0.911 55.139 56.329 -0.465 0.000 1.656 269 c CB 1.983 44.332 42.510 -0.270 0.000 2.174 269 c HN 0.877 nan 8.230 nan 0.000 0.479 270 W N 0.310 121.575 121.300 -0.058 0.000 3.213 270 W HA 0.342 5.008 4.660 0.009 0.000 0.318 270 W C -0.883 175.611 176.519 -0.042 0.000 1.248 270 W CA -0.510 56.799 57.345 -0.060 0.000 1.187 270 W CB 0.973 30.400 29.460 -0.054 0.000 1.403 270 W HN 0.704 nan 8.180 nan 0.000 0.556 271 Q N 1.346 121.265 119.800 0.198 0.000 2.333 271 Q HA 0.252 4.598 4.340 0.009 0.000 0.299 271 Q C 0.574 176.639 176.000 0.109 0.000 1.067 271 Q CA 0.325 56.190 55.803 0.104 0.000 0.943 271 Q CB 0.629 29.411 28.738 0.074 0.000 1.233 271 Q HN 0.397 nan 8.270 nan 0.000 0.401 272 A N 2.052 124.917 122.820 0.074 0.000 2.598 272 A HA 0.234 4.560 4.320 0.009 0.000 0.239 272 A C 1.304 178.936 177.584 0.080 0.000 1.032 272 A CA 0.777 52.859 52.037 0.074 0.000 0.760 272 A CB -0.614 18.415 19.000 0.048 0.000 0.946 272 A HN 1.103 nan 8.150 nan 0.000 0.512 273 G N 1.694 110.556 108.800 0.103 0.000 2.168 273 G HA2 -0.233 3.733 3.960 0.009 0.000 0.257 273 G HA3 -0.233 3.733 3.960 0.009 0.000 0.257 273 G C 0.700 175.641 174.900 0.067 0.000 0.997 273 G CA 1.498 46.657 45.100 0.098 0.000 0.708 273 G HN 2.310 nan 8.290 nan 0.000 0.520 274 T N -3.033 111.549 114.554 0.046 0.000 3.145 274 T HA 0.403 4.758 4.350 0.009 0.000 0.281 274 T C 0.794 175.373 174.700 -0.202 0.000 1.003 274 T CA 0.808 62.890 62.100 -0.031 0.000 0.901 274 T CB 0.446 69.316 68.868 0.003 0.000 1.112 274 T HN 0.352 nan 8.240 nan 0.000 0.535 275 T N 5.993 120.400 114.554 -0.244 0.000 2.871 275 T HA 0.184 4.539 4.350 0.009 0.000 0.296 275 T C -2.173 172.031 174.700 -0.827 0.000 0.998 275 T CA -0.459 61.200 62.100 -0.735 0.000 1.162 275 T CB 0.668 69.003 68.868 -0.888 0.000 0.947 275 T HN 0.247 nan 8.240 nan 0.000 0.536 276 P HA 0.145 nan 4.420 nan 0.000 0.225 276 P C 0.145 177.261 177.300 -0.307 0.000 1.813 276 P CA -0.431 62.343 63.100 -0.544 0.000 1.013 276 P CB -0.212 31.135 31.700 -0.587 0.000 1.961 277 W N 2.353 123.628 121.300 -0.043 0.000 2.342 277 W HA -0.262 4.403 4.660 0.009 0.000 0.297 277 W C 2.178 178.798 176.519 0.168 0.000 1.213 277 W CA 1.492 58.896 57.345 0.099 0.000 1.251 277 W CB -1.345 28.133 29.460 0.031 0.000 1.136 277 W HN 0.310 nan 8.180 nan 0.000 0.526 278 N N 1.690 120.629 118.700 0.398 0.000 2.258 278 N HA -0.235 4.510 4.740 0.009 0.000 0.187 278 N C 1.474 177.106 175.510 0.203 0.000 1.012 278 N CA 2.006 55.295 53.050 0.398 0.000 0.870 278 N CB -1.038 37.578 38.487 0.215 0.000 0.977 278 N HN 0.420 nan 8.380 nan 0.000 0.434 279 I N -4.328 116.250 120.570 0.013 0.000 3.578 279 I HA 0.243 4.419 4.170 0.009 0.000 0.295 279 I C -0.539 175.464 176.117 -0.191 0.000 1.280 279 I CA -0.209 61.003 61.300 -0.146 0.000 1.347 279 I CB -0.163 37.643 38.000 -0.324 0.000 1.051 279 I HN -0.150 nan 8.210 nan 0.000 0.460 280 F N 4.216 124.298 119.950 0.220 0.000 2.408 280 F HA 0.562 5.094 4.527 0.008 0.000 0.344 280 F C -2.065 173.910 175.800 0.291 0.000 1.112 280 F CA -2.996 55.184 58.000 0.300 0.000 1.096 280 F CB 0.643 39.842 39.000 0.331 0.000 1.129 280 F HN -0.122 nan 8.300 nan 0.000 0.486 281 P HA 0.199 nan 4.420 nan 0.000 0.274 281 P C -0.750 176.770 177.300 0.367 0.000 1.237 281 P CA -0.256 63.045 63.100 0.334 0.000 0.793 281 P CB 1.562 33.406 31.700 0.240 0.000 0.977 282 V N -0.140 119.910 119.914 0.226 0.000 2.785 282 V HA 0.503 4.629 4.120 0.009 0.000 0.300 282 V C 0.149 176.338 176.094 0.159 0.000 1.062 282 V CA -0.652 61.761 62.300 0.189 0.000 1.029 282 V CB 0.545 32.420 31.823 0.086 0.000 1.024 282 V HN 0.302 nan 8.190 nan 0.000 0.477 283 I N 2.841 123.498 120.570 0.144 0.000 2.406 283 I HA 0.446 4.622 4.170 0.009 0.000 0.290 283 I C 0.008 176.122 176.117 -0.006 0.000 0.999 283 I CA -0.145 61.187 61.300 0.053 0.000 1.124 283 I CB 2.004 40.016 38.000 0.021 0.000 1.289 283 I HN 0.689 nan 8.210 nan 0.000 0.441 284 S N 7.105 122.776 115.700 -0.049 0.000 2.456 284 S HA 0.595 5.070 4.470 0.009 0.000 0.316 284 S C -0.405 174.092 174.600 -0.171 0.000 1.089 284 S CA -0.585 57.530 58.200 -0.141 0.000 1.101 284 S CB 0.972 64.089 63.200 -0.138 0.000 0.995 284 S HN 0.346 nan 8.310 nan 0.000 0.468 285 L N 3.997 125.044 121.223 -0.293 0.000 2.287 285 L HA 0.479 4.824 4.340 0.009 0.000 0.287 285 L C -1.247 175.350 176.870 -0.455 0.000 1.022 285 L CA -0.769 53.886 54.840 -0.309 0.000 0.814 285 L CB 0.635 42.501 42.059 -0.322 0.000 1.217 285 L HN 0.597 nan 8.230 nan 0.000 0.420 286 Y N 4.026 124.037 120.300 -0.482 0.000 2.326 286 Y HA 0.480 5.035 4.550 0.009 0.000 0.337 286 Y C 0.126 175.700 175.900 -0.544 0.000 1.023 286 Y CA -0.346 57.422 58.100 -0.552 0.000 1.143 286 Y CB 1.102 39.280 38.460 -0.471 0.000 1.183 286 Y HN 0.369 nan 8.280 nan 0.000 0.485 287 L N 4.281 125.085 121.223 -0.699 0.000 2.331 287 L HA 0.484 4.829 4.340 0.009 0.000 0.275 287 L C 0.158 176.786 176.870 -0.404 0.000 1.022 287 L CA -1.091 53.388 54.840 -0.601 0.000 0.812 287 L CB 1.634 43.184 42.059 -0.848 0.000 1.257 287 L HN 0.621 nan 8.230 nan 0.000 0.435 288 M N 1.444 120.966 119.600 -0.130 0.000 2.251 288 M HA 0.186 4.672 4.480 0.009 0.000 0.343 288 M C 0.476 176.859 176.300 0.139 0.000 1.245 288 M CA 0.456 55.768 55.300 0.020 0.000 1.061 288 M CB 0.683 33.321 32.600 0.064 0.000 1.723 288 M HN 0.723 nan 8.290 nan 0.000 0.449 289 G N 3.275 112.211 108.800 0.227 0.000 2.531 289 G HA2 0.260 4.225 3.960 0.009 0.000 0.281 289 G HA3 0.260 4.225 3.960 0.009 0.000 0.281 289 G C -0.063 175.007 174.900 0.284 0.000 1.382 289 G CA -0.367 44.966 45.100 0.389 0.000 1.045 289 G HN 0.885 nan 8.290 nan 0.000 0.533 290 E N -1.615 118.749 120.200 0.272 0.000 2.400 290 E HA 0.108 4.464 4.350 0.009 0.000 0.195 290 E C 0.894 177.569 176.600 0.125 0.000 1.012 290 E CA 0.119 56.621 56.400 0.170 0.000 0.875 290 E CB 0.587 30.362 29.700 0.125 0.000 0.859 290 E HN 0.303 nan 8.360 nan 0.000 0.498 291 V N -1.706 118.294 119.914 0.143 0.000 3.019 291 V HA 0.391 4.516 4.120 0.009 0.000 0.317 291 V C 0.234 176.391 176.094 0.105 0.000 1.094 291 V CA -1.118 61.245 62.300 0.106 0.000 1.000 291 V CB 1.588 33.470 31.823 0.099 0.000 1.060 291 V HN -0.180 nan 8.190 nan 0.000 0.443 292 T N 3.417 118.018 114.554 0.079 0.000 2.905 292 T HA 0.071 4.427 4.350 0.009 0.000 0.299 292 T C 0.726 175.474 174.700 0.079 0.000 1.024 292 T CA 1.145 63.287 62.100 0.070 0.000 1.151 292 T CB -0.593 68.306 68.868 0.052 0.000 0.987 292 T HN 1.019 nan 8.240 nan 0.000 0.535 293 N N 1.247 119.992 118.700 0.075 0.000 2.693 293 N HA -0.162 4.584 4.740 0.009 0.000 0.249 293 N C -0.178 175.395 175.510 0.105 0.000 1.119 293 N CA 0.897 53.994 53.050 0.077 0.000 0.717 293 N CB -0.570 37.953 38.487 0.061 0.000 1.071 293 N HN 0.732 nan 8.380 nan 0.000 0.555 294 Q N 0.627 120.507 119.800 0.134 0.000 2.353 294 Q HA 0.588 4.934 4.340 0.009 0.000 0.268 294 Q C -0.494 175.638 176.000 0.220 0.000 1.045 294 Q CA -0.283 55.632 55.803 0.186 0.000 0.811 294 Q CB 1.920 30.783 28.738 0.208 0.000 1.305 294 Q HN 0.298 nan 8.270 nan 0.000 0.447 295 S N 2.510 118.361 115.700 0.252 0.000 2.806 295 S HA 0.903 5.378 4.470 0.009 0.000 0.306 295 S C -0.774 174.002 174.600 0.292 0.000 1.167 295 S CA -0.630 57.698 58.200 0.213 0.000 0.847 295 S CB 1.392 64.648 63.200 0.092 0.000 1.216 295 S HN 0.621 nan 8.310 nan 0.000 0.532 296 F N -1.419 118.521 119.950 -0.017 0.000 2.711 296 F HA 0.859 5.392 4.527 0.010 0.000 0.313 296 F C -0.915 174.586 175.800 -0.499 0.000 1.141 296 F CA -1.205 56.644 58.000 -0.253 0.000 0.941 296 F CB 1.268 39.959 39.000 -0.515 0.000 1.349 296 F HN 0.991 nan 8.300 nan 0.000 0.464 297 R N 2.227 122.387 120.500 -0.567 0.000 2.807 297 R HA 0.882 5.227 4.340 0.009 0.000 0.276 297 R C -1.599 174.396 176.300 -0.508 0.000 0.979 297 R CA -0.950 54.594 56.100 -0.926 0.000 0.928 297 R CB 2.639 31.942 30.300 -1.661 0.000 1.191 297 R HN 1.030 nan 8.270 nan 0.000 0.471 298 I N -0.738 119.498 120.570 -0.557 0.000 2.465 298 I HA 0.494 4.669 4.170 0.009 0.000 0.291 298 I C -1.112 174.863 176.117 -0.236 0.000 1.014 298 I CA -0.764 60.285 61.300 -0.418 0.000 1.093 298 I CB 2.604 40.119 38.000 -0.808 0.000 1.267 298 I HN 0.505 nan 8.210 nan 0.000 0.431 299 T N 6.810 121.364 114.554 -0.001 0.000 2.824 299 T HA 0.586 4.941 4.350 0.009 0.000 0.280 299 T C -0.094 174.707 174.700 0.167 0.000 0.995 299 T CA -0.414 61.706 62.100 0.032 0.000 1.009 299 T CB 1.535 70.403 68.868 -0.000 0.000 0.955 299 T HN 0.340 nan 8.240 nan 0.000 0.452 300 I N 3.654 124.300 120.570 0.127 0.000 2.377 300 I HA 0.401 4.577 4.170 0.009 0.000 0.293 300 I C 0.123 176.312 176.117 0.120 0.000 0.987 300 I CA -0.890 60.502 61.300 0.152 0.000 1.185 300 I CB 1.097 39.214 38.000 0.196 0.000 1.341 300 I HN 0.480 nan 8.210 nan 0.000 0.455 301 L N 7.489 128.722 121.223 0.017 0.000 2.379 301 L HA 0.344 4.690 4.340 0.009 0.000 0.269 301 L C -1.006 175.737 176.870 -0.213 0.000 1.084 301 L CA -1.449 53.345 54.840 -0.077 0.000 0.802 301 L CB 1.064 43.015 42.059 -0.181 0.000 1.175 301 L HN 0.351 nan 8.230 nan 0.000 0.448 302 P HA -0.199 nan 4.420 nan 0.000 0.219 302 P C 0.827 177.764 177.300 -0.605 0.000 1.146 302 P CA 1.213 63.824 63.100 -0.815 0.000 0.808 302 P CB 0.297 31.936 31.700 -0.102 0.000 0.779 303 Q N -0.475 118.980 119.800 -0.576 0.000 2.439 303 Q HA -0.108 4.238 4.340 0.009 0.000 0.211 303 Q C 2.288 178.117 176.000 -0.286 0.000 0.978 303 Q CA 1.225 56.628 55.803 -0.667 0.000 0.897 303 Q CB -0.499 27.701 28.738 -0.896 0.000 0.956 303 Q HN 0.471 nan 8.270 nan 0.000 0.483 304 Q N -1.502 118.151 119.800 -0.244 0.000 2.324 304 Q HA -0.029 4.317 4.340 0.009 0.000 0.207 304 Q C 0.775 176.788 176.000 0.022 0.000 0.928 304 Q CA 0.652 56.411 55.803 -0.073 0.000 0.890 304 Q CB 0.333 29.062 28.738 -0.014 0.000 1.001 304 Q HN 0.666 nan 8.270 nan 0.000 0.517 305 Y N -1.842 118.469 120.300 0.019 0.000 2.468 305 Y HA 0.402 4.958 4.550 0.010 0.000 0.268 305 Y C 0.135 176.038 175.900 0.005 0.000 1.177 305 Y CA -0.212 57.871 58.100 -0.028 0.000 1.265 305 Y CB 0.090 38.505 38.460 -0.074 0.000 1.103 305 Y HN -0.160 nan 8.280 nan 0.000 0.522 306 L N 2.938 124.178 121.223 0.029 0.000 2.435 306 L HA 0.399 4.745 4.340 0.009 0.000 0.253 306 L C -0.013 177.020 176.870 0.271 0.000 1.087 306 L CA -0.556 54.372 54.840 0.146 0.000 0.950 306 L CB 0.699 42.724 42.059 -0.055 0.000 1.304 306 L HN 0.126 nan 8.230 nan 0.000 0.453 307 R N 4.638 125.294 120.500 0.259 0.000 2.449 307 R HA 0.184 4.529 4.340 0.009 0.000 0.296 307 R C -2.179 174.331 176.300 0.350 0.000 1.047 307 R CA -1.074 55.178 56.100 0.253 0.000 1.018 307 R CB 0.702 31.094 30.300 0.153 0.000 0.962 307 R HN 0.159 nan 8.270 nan 0.000 0.428 308 P HA 0.016 nan 4.420 nan 0.000 0.271 308 P C -1.037 176.285 177.300 0.036 0.000 1.220 308 P CA -0.037 63.161 63.100 0.163 0.000 0.768 308 P CB 1.199 33.000 31.700 0.167 0.000 0.848 309 V N 4.292 124.173 119.914 -0.054 0.000 2.409 309 V HA 0.160 4.285 4.120 0.009 0.000 0.290 309 V C 0.562 176.610 176.094 -0.078 0.000 1.017 309 V CA -0.688 61.592 62.300 -0.034 0.000 0.841 309 V CB 1.133 32.958 31.823 0.003 0.000 1.003 309 V HN 0.507 nan 8.190 nan 0.000 0.426 310 E N 2.947 123.113 120.200 -0.057 0.000 2.502 310 E HA -0.027 4.329 4.350 0.009 0.000 0.261 310 E C -0.248 176.319 176.600 -0.055 0.000 0.974 310 E CA 0.206 56.570 56.400 -0.059 0.000 0.936 310 E CB 0.747 30.424 29.700 -0.038 0.000 0.926 310 E HN 0.579 nan 8.360 nan 0.000 0.459 311 D N 3.615 123.978 120.400 -0.061 0.000 2.441 311 D HA 0.014 4.659 4.640 0.009 0.000 0.221 311 D C 1.169 177.446 176.300 -0.039 0.000 1.156 311 D CA -0.267 53.701 54.000 -0.053 0.000 0.896 311 D CB 1.020 41.782 40.800 -0.064 0.000 1.028 311 D HN 0.321 nan 8.370 nan 0.000 0.509 312 V N 2.864 122.760 119.914 -0.031 0.000 2.439 312 V HA -0.211 3.915 4.120 0.009 0.000 0.253 312 V C 1.576 177.656 176.094 -0.023 0.000 1.074 312 V CA 1.739 64.024 62.300 -0.025 0.000 1.076 312 V CB -1.105 30.705 31.823 -0.021 0.000 0.664 312 V HN 0.480 nan 8.190 nan 0.000 0.461 313 A N 0.663 123.468 122.820 -0.026 0.000 3.707 313 A HA 0.193 4.518 4.320 0.009 0.000 0.150 313 A C 1.258 178.826 177.584 -0.025 0.000 1.404 313 A CA 1.008 53.031 52.037 -0.024 0.000 0.977 313 A CB -1.202 17.782 19.000 -0.027 0.000 1.174 313 A HN 0.471 nan 8.150 nan 0.000 0.547 314 T N 2.063 116.600 114.554 -0.028 0.000 2.961 314 T HA 0.274 4.629 4.350 0.009 0.000 0.270 314 T C 0.629 175.312 174.700 -0.029 0.000 0.926 314 T CA 0.722 62.806 62.100 -0.026 0.000 1.112 314 T CB -0.798 68.054 68.868 -0.027 0.000 0.926 314 T HN 0.636 nan 8.240 nan 0.000 0.612 315 S N 2.731 118.416 115.700 -0.025 0.000 4.117 315 S HA 0.070 4.545 4.470 0.009 0.000 0.191 315 S C 0.959 175.547 174.600 -0.020 0.000 1.308 315 S CA -0.493 57.691 58.200 -0.026 0.000 0.906 315 S CB 0.155 63.342 63.200 -0.022 0.000 1.565 315 S HN 0.626 nan 8.310 nan 0.000 0.439 316 Q N 1.013 120.800 119.800 -0.021 0.000 2.342 316 Q HA 0.251 4.597 4.340 0.009 0.000 0.261 316 Q C -0.572 175.425 176.000 -0.006 0.000 0.841 316 Q CA 0.509 56.305 55.803 -0.012 0.000 0.969 316 Q CB 0.700 29.431 28.738 -0.012 0.000 1.136 316 Q HN 0.629 nan 8.270 nan 0.000 0.528 317 D N 0.498 120.886 120.400 -0.020 0.000 2.340 317 D HA 0.253 4.899 4.640 0.009 0.000 0.243 317 D C -0.966 175.313 176.300 -0.034 0.000 0.988 317 D CA -0.432 53.562 54.000 -0.010 0.000 0.959 317 D CB 1.172 41.954 40.800 -0.030 0.000 1.226 317 D HN 0.078 nan 8.370 nan 0.000 0.509 318 D N 0.681 121.079 120.400 -0.004 0.000 2.317 318 D HA 0.269 4.914 4.640 0.009 0.000 0.234 318 D C -0.299 175.855 176.300 -0.244 0.000 1.112 318 D CA -0.084 53.849 54.000 -0.112 0.000 0.840 318 D CB 1.019 41.847 40.800 0.047 0.000 1.078 318 D HN 0.193 nan 8.370 nan 0.000 0.486 319 c N 2.597 120.935 118.600 -0.436 0.000 2.454 319 c HA 0.676 5.251 4.570 0.009 0.000 0.336 319 c C -0.516 173.231 174.090 -0.572 0.000 1.189 319 c CA -0.729 55.385 56.329 -0.359 0.000 1.877 319 c CB 0.161 42.556 42.510 -0.192 0.000 2.348 319 c HN 0.551 nan 8.230 nan 0.000 0.508 320 Y N -0.353 119.991 120.300 0.073 0.000 2.597 320 Y HA 0.549 5.104 4.550 0.009 0.000 0.340 320 Y C -0.106 175.946 175.900 0.253 0.000 1.097 320 Y CA -0.986 57.215 58.100 0.167 0.000 1.037 320 Y CB 1.275 39.868 38.460 0.221 0.000 1.305 320 Y HN 0.448 nan 8.280 nan 0.000 0.463 321 K N 1.157 121.796 120.400 0.399 0.000 2.259 321 K HA 0.383 4.708 4.320 0.009 0.000 0.252 321 K C -1.518 175.224 176.600 0.237 0.000 0.936 321 K CA -0.924 55.542 56.287 0.299 0.000 0.810 321 K CB 1.901 34.498 32.500 0.163 0.000 1.143 321 K HN 0.507 nan 8.250 nan 0.000 0.427 322 F N 2.322 122.117 119.950 -0.258 0.000 2.494 322 F HA 0.107 4.639 4.527 0.008 0.000 0.369 322 F C 0.641 176.405 175.800 -0.060 0.000 1.098 322 F CA -0.548 57.254 58.000 -0.331 0.000 1.154 322 F CB 0.310 38.782 39.000 -0.879 0.000 1.103 322 F HN 0.653 nan 8.300 nan 0.000 0.549 323 A N 7.722 130.397 122.820 -0.242 0.000 2.412 323 A HA 0.339 4.664 4.320 0.009 0.000 0.253 323 A C 0.254 177.651 177.584 -0.311 0.000 1.334 323 A CA -0.106 51.823 52.037 -0.180 0.000 0.929 323 A CB -1.126 17.864 19.000 -0.016 0.000 0.983 323 A HN 0.604 nan 8.150 nan 0.000 0.508 324 I N 1.405 121.569 120.570 -0.676 0.000 2.410 324 I HA 0.294 4.470 4.170 0.009 0.000 0.286 324 I C -0.146 175.968 176.117 -0.006 0.000 1.009 324 I CA -0.329 60.721 61.300 -0.418 0.000 1.111 324 I CB 2.067 39.677 38.000 -0.649 0.000 1.262 324 I HN 0.285 nan 8.210 nan 0.000 0.443 325 S N 4.490 120.215 115.700 0.042 0.000 2.634 325 S HA 0.498 4.973 4.470 0.009 0.000 0.296 325 S C -0.720 173.638 174.600 -0.403 0.000 1.104 325 S CA -0.879 57.256 58.200 -0.108 0.000 0.920 325 S CB 2.110 65.243 63.200 -0.113 0.000 1.111 325 S HN 0.644 nan 8.310 nan 0.000 0.493 326 Q N 0.605 119.807 119.800 -0.996 0.000 2.373 326 Q HA 0.507 4.852 4.340 0.009 0.000 0.255 326 Q C -0.484 175.332 176.000 -0.308 0.000 0.980 326 Q CA -0.148 55.171 55.803 -0.807 0.000 0.882 326 Q CB 0.831 29.020 28.738 -0.915 0.000 1.249 326 Q HN 0.773 nan 8.270 nan 0.000 0.438 327 S N 0.670 116.273 115.700 -0.163 0.000 2.599 327 S HA 0.476 4.951 4.470 0.009 0.000 0.287 327 S C -0.333 174.226 174.600 -0.068 0.000 1.105 327 S CA -0.116 58.025 58.200 -0.098 0.000 0.899 327 S CB 1.671 64.828 63.200 -0.071 0.000 1.100 327 S HN 0.730 nan 8.310 nan 0.000 0.482 328 S N 0.279 115.936 115.700 -0.071 0.000 2.666 328 S HA 0.161 4.636 4.470 0.009 0.000 0.239 328 S C 0.575 175.104 174.600 -0.118 0.000 1.031 328 S CA 0.418 58.575 58.200 -0.071 0.000 1.015 328 S CB -0.046 63.128 63.200 -0.044 0.000 0.981 328 S HN 0.921 nan 8.310 nan 0.000 0.547 329 T N -1.528 112.953 114.554 -0.122 0.000 3.339 329 T HA 0.633 4.989 4.350 0.009 0.000 0.292 329 T C 0.833 175.427 174.700 -0.175 0.000 1.012 329 T CA 0.080 62.093 62.100 -0.145 0.000 0.937 329 T CB 0.045 68.848 68.868 -0.108 0.000 1.164 329 T HN 1.353 nan 8.240 nan 0.000 0.509 330 G N 1.054 109.750 108.800 -0.173 0.000 2.631 330 G HA2 -0.022 3.944 3.960 0.009 0.000 0.504 330 G HA3 -0.022 3.944 3.960 0.009 0.000 0.504 330 G C -0.477 174.376 174.900 -0.078 0.000 1.306 330 G CA -0.650 44.371 45.100 -0.132 0.000 0.897 330 G HN 0.493 nan 8.290 nan 0.000 0.520 331 T N -0.025 114.506 114.554 -0.039 0.000 2.897 331 T HA 0.518 4.874 4.350 0.009 0.000 0.294 331 T C 0.279 174.951 174.700 -0.048 0.000 1.004 331 T CA 0.136 62.225 62.100 -0.017 0.000 1.106 331 T CB 1.391 70.269 68.868 0.016 0.000 0.949 331 T HN 1.170 nan 8.240 nan 0.000 0.520 332 V N 4.604 124.498 119.914 -0.033 0.000 2.443 332 V HA 0.332 4.458 4.120 0.009 0.000 0.293 332 V C -0.162 175.935 176.094 0.005 0.000 1.021 332 V CA -0.709 61.573 62.300 -0.030 0.000 0.848 332 V CB 1.501 33.300 31.823 -0.040 0.000 0.998 332 V HN 0.891 nan 8.190 nan 0.000 0.424 333 M N 4.509 124.127 119.600 0.030 0.000 2.435 333 M HA 0.412 4.897 4.480 0.009 0.000 0.344 333 M C 0.960 177.310 176.300 0.083 0.000 1.329 333 M CA 0.136 55.470 55.300 0.057 0.000 1.320 333 M CB 0.658 33.303 32.600 0.075 0.000 1.309 333 M HN 0.821 nan 8.290 nan 0.000 0.451 334 G N 0.960 109.802 108.800 0.070 0.000 2.531 334 G HA2 0.486 4.452 3.960 0.009 0.000 0.253 334 G HA3 0.486 4.452 3.960 0.009 0.000 0.253 334 G C 0.908 175.869 174.900 0.101 0.000 1.439 334 G CA 0.037 45.184 45.100 0.078 0.000 1.056 334 G HN 0.704 nan 8.290 nan 0.000 0.555 335 A N -1.418 121.466 122.820 0.106 0.000 1.978 335 A HA -0.032 4.293 4.320 0.009 0.000 0.220 335 A C 2.529 180.188 177.584 0.124 0.000 1.170 335 A CA 2.018 54.132 52.037 0.129 0.000 0.636 335 A CB -0.758 18.361 19.000 0.199 0.000 0.810 335 A HN 0.507 nan 8.150 nan 0.000 0.448 336 V N 0.233 120.212 119.914 0.109 0.000 2.380 336 V HA -0.280 3.846 4.120 0.009 0.000 0.251 336 V C 2.345 178.518 176.094 0.131 0.000 1.063 336 V CA 1.973 64.337 62.300 0.106 0.000 1.055 336 V CB -0.542 31.335 31.823 0.090 0.000 0.657 336 V HN 0.548 nan 8.190 nan 0.000 0.455 337 I N -1.209 119.454 120.570 0.155 0.000 2.429 337 I HA -0.073 4.102 4.170 0.009 0.000 0.247 337 I C 2.339 178.670 176.117 0.357 0.000 1.099 337 I CA 1.461 62.903 61.300 0.236 0.000 1.422 337 I CB -0.917 37.188 38.000 0.175 0.000 1.112 337 I HN 0.282 nan 8.210 nan 0.000 0.430 338 M N 0.347 120.105 119.600 0.264 0.000 2.159 338 M HA -0.198 4.288 4.480 0.009 0.000 0.263 338 M C 1.983 178.388 176.300 0.175 0.000 1.063 338 M CA 1.618 57.072 55.300 0.257 0.000 1.110 338 M CB -0.566 32.105 32.600 0.119 0.000 1.374 338 M HN 0.190 nan 8.290 nan 0.000 0.411 339 E N 0.208 120.462 120.200 0.090 0.000 2.219 339 E HA -0.163 4.192 4.350 0.009 0.000 0.198 339 E C 1.950 178.507 176.600 -0.071 0.000 0.998 339 E CA 1.038 57.452 56.400 0.023 0.000 0.818 339 E CB -0.320 29.413 29.700 0.055 0.000 0.741 339 E HN 0.648 nan 8.360 nan 0.000 0.477 340 G N -0.432 108.241 108.800 -0.211 0.000 2.920 340 G HA2 0.066 4.032 3.960 0.009 0.000 0.208 340 G HA3 0.066 4.032 3.960 0.009 0.000 0.208 340 G C 0.088 174.327 174.900 -1.102 0.000 1.159 340 G CA 0.127 44.797 45.100 -0.715 0.000 0.784 340 G HN 0.012 nan 8.290 nan 0.000 0.535 341 F N -2.977 117.032 119.950 0.098 0.000 2.715 341 F HA 0.487 5.019 4.527 0.009 0.000 0.318 341 F C -1.069 174.783 175.800 0.086 0.000 1.141 341 F CA -2.026 56.039 58.000 0.108 0.000 0.950 341 F CB 1.103 40.199 39.000 0.160 0.000 1.374 341 F HN -0.145 nan 8.300 nan 0.000 0.477 342 Y N 1.799 122.178 120.300 0.130 0.000 2.367 342 Y HA 0.676 5.231 4.550 0.009 0.000 0.342 342 Y C -1.045 174.721 175.900 -0.223 0.000 0.979 342 Y CA -1.269 56.803 58.100 -0.046 0.000 1.161 342 Y CB 0.878 39.296 38.460 -0.069 0.000 1.155 342 Y HN 0.309 nan 8.280 nan 0.000 0.503 343 V N 7.496 127.017 119.914 -0.656 0.000 2.357 343 V HA 0.352 4.477 4.120 0.009 0.000 0.284 343 V C -0.637 174.867 176.094 -0.983 0.000 1.018 343 V CA -1.000 60.768 62.300 -0.888 0.000 0.841 343 V CB 1.244 32.595 31.823 -0.786 0.000 0.991 343 V HN 0.556 nan 8.190 nan 0.000 0.437 344 V N 5.549 124.858 119.914 -1.008 0.000 2.383 344 V HA 0.406 4.532 4.120 0.009 0.000 0.275 344 V C -0.362 175.221 176.094 -0.852 0.000 1.036 344 V CA -0.280 61.563 62.300 -0.761 0.000 0.889 344 V CB 0.986 32.517 31.823 -0.486 0.000 0.985 344 V HN 0.708 nan 8.190 nan 0.000 0.459 345 F N 2.785 122.245 119.950 -0.816 0.000 2.425 345 F HA 0.283 4.816 4.527 0.009 0.000 0.354 345 F C 0.834 176.299 175.800 -0.558 0.000 1.162 345 F CA -0.460 57.000 58.000 -0.900 0.000 1.250 345 F CB 0.458 38.379 39.000 -1.798 0.000 1.579 345 F HN 0.439 nan 8.300 nan 0.000 0.589 346 D N 2.741 123.046 120.400 -0.158 0.000 2.608 346 D HA 0.089 4.734 4.640 0.009 0.000 0.224 346 D C 1.479 177.826 176.300 0.078 0.000 1.123 346 D CA 0.119 54.108 54.000 -0.018 0.000 1.030 346 D CB 0.187 41.002 40.800 0.024 0.000 1.093 346 D HN 0.426 nan 8.370 nan 0.000 0.497 347 R N 1.317 121.897 120.500 0.134 0.000 2.091 347 R HA -0.161 4.185 4.340 0.009 0.000 0.238 347 R C 2.149 178.576 176.300 0.211 0.000 1.136 347 R CA 1.583 57.850 56.100 0.278 0.000 0.959 347 R CB -0.144 30.357 30.300 0.335 0.000 0.856 347 R HN 0.339 nan 8.270 nan 0.000 0.437 348 A N 1.182 124.095 122.820 0.155 0.000 1.940 348 A HA -0.171 4.154 4.320 0.009 0.000 0.219 348 A C 1.741 179.366 177.584 0.068 0.000 1.176 348 A CA 1.431 53.534 52.037 0.110 0.000 0.631 348 A CB -0.232 18.820 19.000 0.087 0.000 0.814 348 A HN 0.249 nan 8.150 nan 0.000 0.446 349 R N -1.089 119.436 120.500 0.042 0.000 2.507 349 R HA 0.190 4.535 4.340 0.009 0.000 0.298 349 R C -0.585 175.732 176.300 0.027 0.000 0.999 349 R CA -0.128 55.972 56.100 0.001 0.000 1.082 349 R CB 0.156 30.411 30.300 -0.075 0.000 1.246 349 R HN 0.431 nan 8.270 nan 0.000 0.553 350 K N 1.857 122.307 120.400 0.085 0.000 3.490 350 K HA -0.260 4.065 4.320 0.009 0.000 0.273 350 K C -0.652 176.021 176.600 0.122 0.000 0.916 350 K CA 0.977 57.336 56.287 0.120 0.000 0.718 350 K CB -1.279 31.268 32.500 0.080 0.000 1.477 350 K HN 0.488 nan 8.250 nan 0.000 0.452 351 R N -0.720 119.857 120.500 0.128 0.000 2.692 351 R HA 0.670 5.015 4.340 0.009 0.000 0.269 351 R C -1.111 175.264 176.300 0.124 0.000 1.030 351 R CA -1.170 55.022 56.100 0.154 0.000 0.882 351 R CB 1.327 31.706 30.300 0.131 0.000 1.250 351 R HN 0.080 nan 8.270 nan 0.000 0.465 352 I N 1.150 121.781 120.570 0.100 0.000 2.418 352 I HA 0.453 4.628 4.170 0.009 0.000 0.287 352 I C -0.011 175.956 176.117 -0.251 0.000 1.008 352 I CA -0.900 60.263 61.300 -0.229 0.000 1.104 352 I CB 2.273 40.074 38.000 -0.331 0.000 1.264 352 I HN 0.879 nan 8.210 nan 0.000 0.438 353 G N 5.328 113.733 108.800 -0.658 0.000 2.389 353 G HA2 0.720 4.685 3.960 0.009 0.000 0.328 353 G HA3 0.720 4.685 3.960 0.009 0.000 0.328 353 G C -1.313 173.048 174.900 -0.899 0.000 1.133 353 G CA -0.225 44.255 45.100 -1.032 0.000 0.891 353 G HN 0.330 nan 8.290 nan 0.000 0.485 354 F N 0.404 120.013 119.950 -0.570 0.000 2.540 354 F HA 0.738 5.270 4.527 0.009 0.000 0.317 354 F C 0.391 176.023 175.800 -0.280 0.000 1.104 354 F CA -0.575 57.198 58.000 -0.378 0.000 0.913 354 F CB 2.776 41.583 39.000 -0.321 0.000 1.170 354 F HN 0.711 nan 8.300 nan 0.000 0.450 355 A N 1.582 124.432 122.820 0.050 0.000 2.549 355 A HA 0.714 5.039 4.320 0.009 0.000 0.297 355 A C -1.396 176.393 177.584 0.342 0.000 1.061 355 A CA -0.834 51.272 52.037 0.114 0.000 0.690 355 A CB 1.097 19.980 19.000 -0.195 0.000 1.287 355 A HN 0.467 nan 8.150 nan 0.000 0.402 356 V N 1.853 121.954 119.914 0.313 0.000 2.557 356 V HA 0.215 4.341 4.120 0.009 0.000 0.301 356 V C 1.240 177.423 176.094 0.149 0.000 1.026 356 V CA 0.646 63.064 62.300 0.197 0.000 1.137 356 V CB 1.033 32.852 31.823 -0.007 0.000 0.917 356 V HN 0.957 nan 8.190 nan 0.000 0.484 357 S N 4.056 119.813 115.700 0.095 0.000 2.580 357 S HA 0.451 4.926 4.470 0.009 0.000 0.274 357 S C 1.303 175.995 174.600 0.153 0.000 1.329 357 S CA -0.091 58.196 58.200 0.144 0.000 1.036 357 S CB 1.468 64.740 63.200 0.120 0.000 0.919 357 S HN 0.964 nan 8.310 nan 0.000 0.515 358 A N 2.450 125.347 122.820 0.128 0.000 1.969 358 A HA -0.048 4.278 4.320 0.009 0.000 0.218 358 A C 1.917 179.601 177.584 0.166 0.000 1.169 358 A CA 1.384 53.500 52.037 0.131 0.000 0.635 358 A CB -1.218 17.800 19.000 0.030 0.000 0.810 358 A HN 1.265 nan 8.150 nan 0.000 0.445 359 c N 0.448 119.113 118.600 0.108 0.000 2.353 359 c HA 0.393 4.968 4.570 0.009 0.000 0.338 359 c C 0.841 174.931 174.090 -0.001 0.000 1.343 359 c CA -0.766 55.580 56.329 0.027 0.000 1.760 359 c CB -2.499 40.025 42.510 0.024 0.000 2.111 359 c HN 0.621 nan 8.230 nan 0.000 0.576 360 H N -0.627 118.419 119.070 -0.040 0.000 2.852 360 H HA 0.361 4.922 4.556 0.009 0.000 0.362 360 H C -0.696 174.643 175.328 0.019 0.000 1.122 360 H CA -0.343 55.660 56.048 -0.075 0.000 1.419 360 H CB 0.659 30.336 29.762 -0.142 0.000 1.401 360 H HN 0.223 nan 8.280 nan 0.000 0.609 361 V N 5.776 125.663 119.914 -0.045 0.000 2.239 361 V HA 0.068 4.193 4.120 0.009 0.000 0.267 361 V C 0.245 176.295 176.094 -0.073 0.000 1.056 361 V CA -0.667 61.571 62.300 -0.104 0.000 0.830 361 V CB -0.563 31.179 31.823 -0.135 0.000 1.090 361 V HN 0.874 nan 8.190 nan 0.000 0.459 362 H N 1.831 120.788 119.070 -0.188 0.000 2.472 362 H HA 0.581 5.142 4.556 0.009 0.000 0.335 362 H C -0.185 175.020 175.328 -0.205 0.000 1.136 362 H CA -1.149 54.818 56.048 -0.136 0.000 1.264 362 H CB 1.420 31.201 29.762 0.032 0.000 1.486 362 H HN 0.545 nan 8.280 nan 0.000 0.517 363 D N 1.038 121.281 120.400 -0.263 0.000 2.301 363 D HA -0.074 4.571 4.640 0.009 0.000 0.287 363 D C 1.098 177.287 176.300 -0.184 0.000 1.179 363 D CA 0.052 53.862 54.000 -0.316 0.000 1.060 363 D CB 0.168 40.756 40.800 -0.355 0.000 1.135 363 D HN 0.789 nan 8.370 nan 0.000 0.531 364 E N -1.182 118.986 120.200 -0.052 0.000 2.340 364 E HA 0.051 4.406 4.350 0.009 0.000 0.198 364 E C 1.549 178.252 176.600 0.172 0.000 0.961 364 E CA -0.021 56.419 56.400 0.066 0.000 0.905 364 E CB -0.497 29.272 29.700 0.115 0.000 0.884 364 E HN 0.495 nan 8.360 nan 0.000 0.491 365 F N 0.375 120.338 119.950 0.023 0.000 2.706 365 F HA 0.535 5.067 4.527 0.009 0.000 0.313 365 F C 0.404 176.229 175.800 0.043 0.000 1.096 365 F CA -0.919 57.103 58.000 0.036 0.000 1.219 365 F CB 0.583 39.603 39.000 0.034 0.000 1.051 365 F HN -0.294 nan 8.300 nan 0.000 0.568 366 R N 0.292 120.525 120.500 -0.446 0.000 2.807 366 R HA 0.693 5.039 4.340 0.009 0.000 0.276 366 R C -1.180 175.032 176.300 -0.146 0.000 0.979 366 R CA -0.814 55.077 56.100 -0.348 0.000 0.928 366 R CB 2.180 32.136 30.300 -0.574 0.000 1.191 366 R HN 0.009 nan 8.270 nan 0.000 0.471 367 T N 0.697 115.204 114.554 -0.078 0.000 2.921 367 T HA 0.455 4.811 4.350 0.009 0.000 0.297 367 T C -0.502 174.173 174.700 -0.042 0.000 1.013 367 T CA -0.752 61.329 62.100 -0.032 0.000 0.990 367 T CB 1.854 70.700 68.868 -0.036 0.000 1.023 367 T HN 0.702 nan 8.240 nan 0.000 0.447 368 A N 2.242 125.036 122.820 -0.045 0.000 2.445 368 A HA 0.764 5.089 4.320 0.009 0.000 0.242 368 A C 0.403 177.987 177.584 0.000 0.000 1.075 368 A CA -0.140 51.874 52.037 -0.038 0.000 0.777 368 A CB -0.125 18.787 19.000 -0.147 0.000 1.013 368 A HN 1.304 nan 8.150 nan 0.000 0.493 369 A N 0.865 123.759 122.820 0.123 0.000 2.609 369 A HA 0.674 5.000 4.320 0.009 0.000 0.291 369 A C -1.285 176.410 177.584 0.185 0.000 1.096 369 A CA -0.417 51.699 52.037 0.133 0.000 0.684 369 A CB 1.248 20.271 19.000 0.038 0.000 1.282 369 A HN 1.422 nan 8.150 nan 0.000 0.412 370 V N 1.307 121.289 119.914 0.113 0.000 2.447 370 V HA 0.531 4.656 4.120 0.009 0.000 0.292 370 V C -0.583 175.445 176.094 -0.110 0.000 1.021 370 V CA -0.269 62.029 62.300 -0.002 0.000 0.850 370 V CB 1.104 32.981 31.823 0.089 0.000 1.005 370 V HN 0.904 nan 8.190 nan 0.000 0.426 371 E N 2.363 122.421 120.200 -0.238 0.000 2.266 371 E HA 0.849 5.205 4.350 0.009 0.000 0.268 371 E C -0.021 176.282 176.600 -0.496 0.000 0.879 371 E CA -0.608 55.633 56.400 -0.266 0.000 0.762 371 E CB 2.839 32.531 29.700 -0.013 0.000 1.199 371 E HN 0.875 nan 8.360 nan 0.000 0.422 372 G N 1.761 110.109 108.800 -0.753 0.000 2.559 372 G HA2 0.494 4.459 3.960 0.009 0.000 0.291 372 G HA3 0.494 4.459 3.960 0.009 0.000 0.291 372 G C -2.900 171.784 174.900 -0.360 0.000 1.424 372 G CA -0.820 43.725 45.100 -0.926 0.000 0.786 372 G HN 0.378 nan 8.290 nan 0.000 0.485 373 P HA 0.744 nan 4.420 nan 0.000 0.285 373 P C -1.545 175.628 177.300 -0.212 0.000 1.269 373 P CA -0.507 62.558 63.100 -0.058 0.000 0.844 373 P CB 1.716 33.566 31.700 0.250 0.000 1.094 374 F N -0.600 119.362 119.950 0.020 0.000 2.561 374 F HA 0.406 4.939 4.527 0.010 0.000 0.321 374 F C 0.221 176.062 175.800 0.068 0.000 1.065 374 F CA -0.980 57.053 58.000 0.056 0.000 0.934 374 F CB 2.027 41.098 39.000 0.119 0.000 1.215 374 F HN -0.000 nan 8.300 nan 0.000 0.471 375 V N 1.843 121.890 119.914 0.222 0.000 2.427 375 V HA 0.692 4.817 4.120 0.009 0.000 0.286 375 V C -0.841 175.327 176.094 0.123 0.000 1.034 375 V CA 0.139 62.524 62.300 0.141 0.000 0.893 375 V CB 1.354 33.229 31.823 0.086 0.000 0.982 375 V HN 0.813 nan 8.190 nan 0.000 0.452 376 T N 8.062 122.671 114.554 0.092 0.000 3.031 376 T HA 0.458 4.814 4.350 0.009 0.000 0.305 376 T C -0.572 174.152 174.700 0.040 0.000 0.985 376 T CA -0.364 61.764 62.100 0.046 0.000 1.008 376 T CB 0.983 69.869 68.868 0.031 0.000 1.005 376 T HN 0.558 nan 8.240 nan 0.000 0.444 377 L N 2.440 123.677 121.223 0.024 0.000 2.418 377 L HA 0.391 4.736 4.340 0.009 0.000 0.265 377 L C 0.223 177.103 176.870 0.018 0.000 1.143 377 L CA -0.582 54.272 54.840 0.023 0.000 0.809 377 L CB 0.259 42.328 42.059 0.016 0.000 1.124 377 L HN 0.680 nan 8.230 nan 0.000 0.456 378 D N 1.419 121.831 120.400 0.020 0.000 2.708 378 D HA -0.226 4.419 4.640 0.009 0.000 0.236 378 D C 1.066 177.379 176.300 0.023 0.000 1.146 378 D CA 0.800 54.810 54.000 0.018 0.000 0.662 378 D CB -0.660 40.145 40.800 0.009 0.000 1.059 378 D HN 0.599 nan 8.370 nan 0.000 0.428 379 M N -0.645 118.974 119.600 0.031 0.000 2.213 379 M HA -0.182 4.303 4.480 0.009 0.000 0.263 379 M C 2.085 178.410 176.300 0.043 0.000 1.062 379 M CA 1.439 56.761 55.300 0.038 0.000 1.105 379 M CB -0.108 32.520 32.600 0.047 0.000 1.385 379 M HN -0.055 nan 8.290 nan 0.000 0.417 380 E N 0.957 121.181 120.200 0.040 0.000 2.209 380 E HA -0.187 4.169 4.350 0.009 0.000 0.196 380 E C 1.254 177.875 176.600 0.036 0.000 0.993 380 E CA 1.172 57.595 56.400 0.039 0.000 0.819 380 E CB -0.164 29.555 29.700 0.031 0.000 0.745 380 E HN 0.387 nan 8.360 nan 0.000 0.477 381 D N -1.066 119.351 120.400 0.029 0.000 2.348 381 D HA -0.093 4.553 4.640 0.009 0.000 0.216 381 D C 1.282 177.605 176.300 0.039 0.000 0.970 381 D CA 0.503 54.518 54.000 0.025 0.000 0.889 381 D CB -0.117 40.690 40.800 0.012 0.000 0.912 381 D HN 0.312 nan 8.370 nan 0.000 0.524 382 c N 0.809 119.440 118.600 0.050 0.000 2.468 382 c HA 0.145 4.721 4.570 0.009 0.000 0.277 382 c C 1.681 175.836 174.090 0.108 0.000 1.400 382 c CA -0.295 56.075 56.329 0.070 0.000 1.770 382 c CB -0.938 41.620 42.510 0.079 0.000 1.905 382 c HN 0.208 nan 8.230 nan 0.000 0.519 383 G N -0.755 108.107 108.800 0.102 0.000 2.406 383 G HA2 0.361 4.327 3.960 0.009 0.000 0.251 383 G HA3 0.361 4.327 3.960 0.009 0.000 0.251 383 G C -0.876 174.122 174.900 0.163 0.000 1.271 383 G CA 0.064 45.243 45.100 0.133 0.000 0.859 383 G HN 0.421 nan 8.290 nan 0.000 0.540 384 Y N 2.823 123.178 120.300 0.092 0.000 2.310 384 Y HA 0.420 4.976 4.550 0.009 0.000 0.326 384 Y C 0.242 176.191 175.900 0.082 0.000 1.151 384 Y CA -0.767 57.394 58.100 0.101 0.000 1.195 384 Y CB 0.905 39.458 38.460 0.155 0.000 1.210 384 Y HN 0.503 nan 8.280 nan 0.000 0.483 385 N N 0.000 118.232 118.700 -0.779 0.000 1.763 385 N HA 0.000 4.745 4.740 0.009 0.000 0.220 385 N CA 0.000 52.703 53.050 -0.578 0.000 0.885 385 N CB 0.000 38.322 38.487 -0.275 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667