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 2b8v_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGAWAGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXXX GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE XXXXXQDDcY 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 0.000 176.653 176.600 0.088 0.000 1.382 1 E CA 0.000 56.441 56.400 0.068 0.000 0.976 1 E CB 0.000 29.748 29.700 0.080 0.000 0.812 2 M N 1.167 120.812 119.600 0.075 0.000 2.502 2 M HA 0.200 4.678 4.480 -0.004 0.000 0.243 2 M C 0.334 176.669 176.300 0.059 0.000 1.130 2 M CA 0.192 55.544 55.300 0.087 0.000 1.055 2 M CB 1.067 33.723 32.600 0.094 0.000 1.457 2 M HN -0.156 nan 8.290 nan 0.000 0.488 3 V N 2.435 122.369 119.914 0.033 0.000 2.637 3 V HA -0.039 4.079 4.120 -0.004 0.000 0.296 3 V C 0.261 176.349 176.094 -0.010 0.000 1.046 3 V CA 0.372 62.678 62.300 0.010 0.000 1.066 3 V CB 0.564 32.383 31.823 -0.007 0.000 0.968 3 V HN 0.510 nan 8.190 nan 0.000 0.483 4 D N 2.823 123.215 120.400 -0.013 0.000 2.981 4 D HA -0.164 4.474 4.640 -0.004 0.000 0.223 4 D C 0.908 177.176 176.300 -0.053 0.000 1.151 4 D CA 1.210 55.191 54.000 -0.031 0.000 0.827 4 D CB -1.038 39.736 40.800 -0.044 0.000 1.101 4 D HN 0.919 nan 8.370 nan 0.000 0.426 5 N N 0.146 118.831 118.700 -0.025 0.000 2.398 5 N HA -0.017 4.721 4.740 -0.004 0.000 0.188 5 N C 0.398 175.902 175.510 -0.010 0.000 1.122 5 N CA 0.180 53.218 53.050 -0.021 0.000 0.866 5 N CB 0.186 38.713 38.487 0.066 0.000 0.970 5 N HN 0.353 nan 8.380 nan 0.000 0.462 6 L N -0.187 121.019 121.223 -0.027 0.000 2.334 6 L HA 0.578 4.916 4.340 -0.004 0.000 0.273 6 L C 0.085 176.870 176.870 -0.142 0.000 1.013 6 L CA -0.974 53.831 54.840 -0.059 0.000 0.816 6 L CB 1.671 43.738 42.059 0.013 0.000 1.278 6 L HN -0.024 nan 8.230 nan 0.000 0.431 7 R N 0.162 120.417 120.500 -0.409 0.000 2.869 7 R HA 0.843 5.181 4.340 -0.004 0.000 0.263 7 R C -1.189 174.637 176.300 -0.789 0.000 1.066 7 R CA -0.532 55.249 56.100 -0.532 0.000 0.960 7 R CB 2.384 32.365 30.300 -0.532 0.000 1.221 7 R HN 0.727 nan 8.270 nan 0.000 0.474 8 G N 1.832 110.356 108.800 -0.460 0.000 2.269 8 G HA2 0.295 4.252 3.960 -0.004 0.000 0.297 8 G HA3 0.295 4.252 3.960 -0.004 0.000 0.297 8 G C -1.691 173.158 174.900 -0.083 0.000 1.340 8 G CA -0.742 44.175 45.100 -0.304 0.000 1.240 8 G HN 0.256 nan 8.290 nan 0.000 0.596 9 K N 2.307 122.769 120.400 0.103 0.000 2.316 9 K HA 0.718 5.036 4.320 -0.004 0.000 0.289 9 K C 0.980 177.582 176.600 0.003 0.000 1.070 9 K CA 0.615 56.938 56.287 0.060 0.000 0.928 9 K CB 0.830 33.389 32.500 0.098 0.000 1.039 9 K HN 0.789 nan 8.250 nan 0.000 0.480 10 S N 1.125 116.809 115.700 -0.026 0.000 3.486 10 S HA -0.190 4.277 4.470 -0.004 0.000 0.632 10 S C 0.745 175.308 174.600 -0.062 0.000 2.553 10 S CA 0.773 58.952 58.200 -0.036 0.000 2.974 10 S CB -1.174 62.008 63.200 -0.030 0.000 0.320 10 S HN 0.848 nan 8.310 nan 0.000 1.613 11 G N 0.622 109.396 108.800 -0.043 0.000 4.420 11 G HA2 0.485 4.442 3.960 -0.004 0.000 0.299 11 G HA3 0.485 4.442 3.960 -0.004 0.000 0.299 11 G C -0.147 174.735 174.900 -0.028 0.000 1.343 11 G CA -0.213 44.856 45.100 -0.051 0.000 1.272 11 G HN 0.420 nan 8.290 nan 0.000 0.610 12 Q N 0.670 120.460 119.800 -0.017 0.000 2.302 12 Q HA 0.468 4.805 4.340 -0.004 0.000 0.332 12 Q C 0.818 176.919 176.000 0.168 0.000 0.913 12 Q CA 0.148 56.002 55.803 0.084 0.000 1.098 12 Q CB 1.148 29.944 28.738 0.096 0.000 1.236 12 Q HN 0.621 nan 8.270 nan 0.000 0.436 13 G N 0.192 108.981 108.800 -0.018 0.000 2.707 13 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.686 13 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.686 13 G C -1.430 173.316 174.900 -0.257 0.000 1.315 13 G CA -1.035 44.029 45.100 -0.059 0.000 0.832 13 G HN 0.202 nan 8.290 nan 0.000 0.573 14 Y N 0.134 120.397 120.300 -0.062 0.000 2.364 14 Y HA 0.679 5.226 4.550 -0.004 0.000 0.340 14 Y C 0.452 176.290 175.900 -0.104 0.000 0.975 14 Y CA -0.520 57.511 58.100 -0.116 0.000 1.089 14 Y CB 1.960 40.358 38.460 -0.104 0.000 1.192 14 Y HN 0.841 nan 8.280 nan 0.000 0.454 15 Y N 0.501 120.836 120.300 0.058 0.000 2.536 15 Y HA 0.849 5.397 4.550 -0.004 0.000 0.347 15 Y C -1.674 174.254 175.900 0.046 0.000 1.000 15 Y CA -1.817 56.289 58.100 0.011 0.000 1.051 15 Y CB 1.022 39.512 38.460 0.049 0.000 1.259 15 Y HN 0.428 nan 8.280 nan 0.000 0.468 16 V N 2.115 122.165 119.914 0.227 0.000 2.769 16 V HA 0.421 4.539 4.120 -0.004 0.000 0.312 16 V C -0.672 175.539 176.094 0.195 0.000 1.061 16 V CA -0.846 61.547 62.300 0.157 0.000 0.931 16 V CB 1.957 33.809 31.823 0.048 0.000 1.010 16 V HN 0.961 nan 8.190 nan 0.000 0.433 17 E N 5.449 125.765 120.200 0.194 0.000 2.338 17 E HA 0.439 4.787 4.350 -0.004 0.000 0.272 17 E C -0.822 175.816 176.600 0.064 0.000 1.029 17 E CA 0.011 56.504 56.400 0.154 0.000 0.872 17 E CB 1.146 30.959 29.700 0.187 0.000 1.015 17 E HN 0.551 nan 8.360 nan 0.000 0.417 18 M N 1.686 121.307 119.600 0.035 0.000 2.386 18 M HA 0.226 4.703 4.480 -0.004 0.000 0.293 18 M C -0.719 175.585 176.300 0.007 0.000 1.120 18 M CA -0.829 54.461 55.300 -0.017 0.000 0.909 18 M CB 2.423 34.985 32.600 -0.062 0.000 1.661 18 M HN 0.422 nan 8.290 nan 0.000 0.452 19 T N 0.703 115.255 114.554 -0.004 0.000 2.758 19 T HA 0.720 5.068 4.350 -0.004 0.000 0.285 19 T C -0.362 174.350 174.700 0.020 0.000 0.981 19 T CA -0.744 61.360 62.100 0.006 0.000 0.965 19 T CB 0.853 69.721 68.868 -0.000 0.000 0.927 19 T HN 0.583 nan 8.240 nan 0.000 0.448 20 V N 0.553 120.472 119.914 0.007 0.000 2.815 20 V HA 1.004 5.122 4.120 -0.004 0.000 0.314 20 V C 0.679 176.816 176.094 0.073 0.000 1.064 20 V CA 0.129 62.431 62.300 0.003 0.000 0.952 20 V CB 0.615 32.321 31.823 -0.196 0.000 1.020 20 V HN 1.776 nan 8.190 nan 0.000 0.439 21 G N 1.946 110.827 108.800 0.136 0.000 2.796 21 G HA2 0.144 4.102 3.960 -0.004 0.000 0.226 21 G HA3 0.144 4.102 3.960 -0.004 0.000 0.226 21 G C -0.152 174.823 174.900 0.126 0.000 1.381 21 G CA 0.022 45.239 45.100 0.195 0.000 0.867 21 G HN 2.239 nan 8.290 nan 0.000 0.552 22 S N 1.042 116.813 115.700 0.119 0.000 2.668 22 S HA 0.728 5.196 4.470 -0.004 0.000 0.277 22 S C -2.312 172.327 174.600 0.065 0.000 1.170 22 S CA -0.122 58.124 58.200 0.077 0.000 0.994 22 S CB 2.118 65.359 63.200 0.067 0.000 1.051 22 S HN 0.775 nan 8.310 nan 0.000 0.484 23 P HA 0.263 nan 4.420 nan 0.000 0.271 23 P C -2.790 174.537 177.300 0.045 0.000 1.244 23 P CA -1.199 61.923 63.100 0.037 0.000 0.793 23 P CB -1.063 30.650 31.700 0.022 0.000 0.984 24 P HA 0.070 nan 4.420 nan 0.000 0.262 24 P C -0.536 176.784 177.300 0.032 0.000 1.182 24 P CA 0.810 63.929 63.100 0.033 0.000 0.761 24 P CB 0.086 31.797 31.700 0.017 0.000 0.795 25 Q N 1.645 121.470 119.800 0.042 0.000 2.394 25 Q HA 0.270 4.607 4.340 -0.004 0.000 0.261 25 Q C -0.721 175.290 176.000 0.018 0.000 1.023 25 Q CA -0.346 55.479 55.803 0.038 0.000 0.720 25 Q CB 1.341 30.137 28.738 0.096 0.000 1.241 25 Q HN 0.339 nan 8.270 nan 0.000 0.483 26 T N 3.422 117.981 114.554 0.009 0.000 2.845 26 T HA 0.576 4.924 4.350 -0.004 0.000 0.288 26 T C -0.175 174.530 174.700 0.009 0.000 0.980 26 T CA -0.158 61.948 62.100 0.011 0.000 1.071 26 T CB 0.531 69.409 68.868 0.016 0.000 0.941 26 T HN 0.327 nan 8.240 nan 0.000 0.487 27 L N 2.873 124.107 121.223 0.018 0.000 2.376 27 L HA 0.490 4.828 4.340 -0.004 0.000 0.258 27 L C -0.035 176.862 176.870 0.045 0.000 1.013 27 L CA -1.100 53.752 54.840 0.019 0.000 0.822 27 L CB 2.149 44.214 42.059 0.010 0.000 1.388 27 L HN 0.558 nan 8.230 nan 0.000 0.413 28 N N 2.022 120.731 118.700 0.016 0.000 2.419 28 N HA 0.451 5.189 4.740 -0.004 0.000 0.264 28 N C -1.157 174.407 175.510 0.090 0.000 1.031 28 N CA -0.505 52.548 53.050 0.004 0.000 0.951 28 N CB 1.124 39.399 38.487 -0.354 0.000 1.101 28 N HN 0.234 nan 8.380 nan 0.000 0.488 29 I N 3.165 123.828 120.570 0.156 0.000 2.389 29 I HA 0.207 4.375 4.170 -0.004 0.000 0.288 29 I C -0.039 176.112 176.117 0.057 0.000 0.999 29 I CA -0.842 60.537 61.300 0.132 0.000 1.129 29 I CB 1.282 39.358 38.000 0.128 0.000 1.288 29 I HN 0.418 nan 8.210 nan 0.000 0.444 30 L N 7.750 128.880 121.223 -0.155 0.000 2.455 30 L HA 0.155 4.493 4.340 -0.004 0.000 0.272 30 L C -0.169 176.569 176.870 -0.221 0.000 1.174 30 L CA 0.327 54.927 54.840 -0.401 0.000 0.869 30 L CB 0.741 42.133 42.059 -1.112 0.000 1.130 30 L HN 0.339 nan 8.230 nan 0.000 0.474 31 V N 5.030 124.853 119.914 -0.152 0.000 2.389 31 V HA 0.242 4.360 4.120 -0.004 0.000 0.264 31 V C -0.340 175.669 176.094 -0.141 0.000 1.049 31 V CA -0.272 61.943 62.300 -0.142 0.000 0.932 31 V CB 0.857 32.611 31.823 -0.115 0.000 1.011 31 V HN 0.795 nan 8.190 nan 0.000 0.475 32 D N 3.213 123.536 120.400 -0.130 0.000 2.469 32 D HA 0.243 4.881 4.640 -0.004 0.000 0.251 32 D C 1.007 177.285 176.300 -0.036 0.000 1.173 32 D CA -0.219 53.738 54.000 -0.072 0.000 0.882 32 D CB 1.828 42.602 40.800 -0.044 0.000 1.129 32 D HN 0.567 nan 8.370 nan 0.000 0.549 33 T N -0.007 114.524 114.554 -0.038 0.000 3.148 33 T HA 0.172 4.520 4.350 -0.004 0.000 0.253 33 T C 1.451 176.285 174.700 0.222 0.000 1.134 33 T CA 0.237 62.361 62.100 0.041 0.000 1.051 33 T CB 0.175 68.938 68.868 -0.176 0.000 0.959 33 T HN 0.302 nan 8.240 nan 0.000 0.525 34 G N 0.838 109.741 108.800 0.172 0.000 3.284 34 G HA2 0.455 4.413 3.960 -0.004 0.000 0.236 34 G HA3 0.455 4.413 3.960 -0.004 0.000 0.236 34 G C 0.253 175.330 174.900 0.294 0.000 1.158 34 G CA 0.101 45.344 45.100 0.239 0.000 0.774 34 G HN 0.783 nan 8.290 nan 0.000 0.545 35 S N -2.051 113.782 115.700 0.222 0.000 2.688 35 S HA 0.620 5.088 4.470 -0.004 0.000 0.275 35 S C -0.152 174.525 174.600 0.129 0.000 1.175 35 S CA -0.276 58.049 58.200 0.208 0.000 0.818 35 S CB 1.658 65.085 63.200 0.378 0.000 1.157 35 S HN -0.033 nan 8.310 nan 0.000 0.482 36 S N 0.193 115.961 115.700 0.115 0.000 2.937 36 S HA 0.395 4.863 4.470 -0.004 0.000 0.252 36 S C -0.624 174.076 174.600 0.166 0.000 1.022 36 S CA -0.472 57.790 58.200 0.103 0.000 1.079 36 S CB -0.417 62.813 63.200 0.049 0.000 1.035 36 S HN 0.663 nan 8.310 nan 0.000 0.594 37 N N 1.277 120.116 118.700 0.231 0.000 2.399 37 N HA 0.477 5.215 4.740 -0.004 0.000 0.295 37 N C -1.344 174.388 175.510 0.370 0.000 1.048 37 N CA -0.460 52.769 53.050 0.299 0.000 0.886 37 N CB 1.156 39.853 38.487 0.350 0.000 1.185 37 N HN 0.300 nan 8.380 nan 0.000 0.487 38 F N 2.062 122.105 119.950 0.156 0.000 2.391 38 F HA 0.683 5.208 4.527 -0.004 0.000 0.359 38 F C -0.438 175.389 175.800 0.045 0.000 1.122 38 F CA -0.638 57.407 58.000 0.076 0.000 1.120 38 F CB 0.361 39.400 39.000 0.064 0.000 1.142 38 F HN 0.463 nan 8.300 nan 0.000 0.483 39 A N 5.672 128.360 122.820 -0.219 0.000 2.475 39 A HA 0.765 5.083 4.320 -0.004 0.000 0.301 39 A C -1.478 175.819 177.584 -0.478 0.000 1.059 39 A CA -0.537 51.201 52.037 -0.499 0.000 0.710 39 A CB 1.814 20.355 19.000 -0.765 0.000 1.288 39 A HN 1.008 nan 8.150 nan 0.000 0.408 40 V N -0.636 119.011 119.914 -0.444 0.000 2.841 40 V HA 0.894 5.012 4.120 -0.004 0.000 0.310 40 V C 0.339 176.409 176.094 -0.041 0.000 1.090 40 V CA -0.207 61.973 62.300 -0.199 0.000 0.930 40 V CB 1.189 32.833 31.823 -0.297 0.000 1.014 40 V HN 1.818 nan 8.190 nan 0.000 0.425 41 G N 2.064 110.937 108.800 0.122 0.000 2.265 41 G HA2 0.496 4.453 3.960 -0.004 0.000 0.240 41 G HA3 0.496 4.453 3.960 -0.004 0.000 0.240 41 G C 0.592 175.547 174.900 0.091 0.000 1.270 41 G CA 0.213 45.368 45.100 0.092 0.000 0.901 41 G HN 2.018 nan 8.290 nan 0.000 0.507 42 A N 1.426 124.267 122.820 0.035 0.000 2.609 42 A HA 0.782 5.100 4.320 -0.004 0.000 0.286 42 A C 0.739 178.230 177.584 -0.155 0.000 1.138 42 A CA 0.784 52.852 52.037 0.052 0.000 0.960 42 A CB 0.164 19.172 19.000 0.013 0.000 1.208 42 A HN 1.871 nan 8.150 nan 0.000 0.541 43 A N 0.570 123.135 122.820 -0.425 0.000 2.606 43 A HA 0.773 5.091 4.320 -0.004 0.000 0.293 43 A C -3.215 173.799 177.584 -0.949 0.000 1.082 43 A CA -1.529 50.081 52.037 -0.711 0.000 0.685 43 A CB 0.958 19.779 19.000 -0.300 0.000 1.284 43 A HN 0.038 nan 8.150 nan 0.000 0.408 44 P HA 0.147 nan 4.420 nan 0.000 0.266 44 P C -1.007 176.159 177.300 -0.222 0.000 1.195 44 P CA 0.678 63.476 63.100 -0.504 0.000 0.768 44 P CB 0.400 31.953 31.700 -0.246 0.000 0.838 45 H N 2.983 121.905 119.070 -0.247 0.000 2.974 45 H HA 0.239 4.793 4.556 -0.004 0.000 0.366 45 H C -2.113 173.087 175.328 -0.214 0.000 1.155 45 H CA -1.727 54.182 56.048 -0.232 0.000 1.186 45 H CB 2.165 31.763 29.762 -0.274 0.000 1.799 45 H HN 0.063 nan 8.280 nan 0.000 0.541 46 P HA -0.098 nan 4.420 nan 0.000 0.217 46 P C 0.879 178.235 177.300 0.093 0.000 1.148 46 P CA 1.480 64.434 63.100 -0.244 0.000 0.834 46 P CB -0.011 31.390 31.700 -0.500 0.000 0.783 47 F N -2.168 117.867 119.950 0.141 0.000 2.727 47 F HA 0.177 4.702 4.527 -0.004 0.000 0.302 47 F C 0.843 176.430 175.800 -0.355 0.000 1.097 47 F CA -0.610 57.333 58.000 -0.094 0.000 1.330 47 F CB 0.225 39.200 39.000 -0.042 0.000 1.084 47 F HN -0.210 nan 8.300 nan 0.000 0.578 48 L N 0.772 121.909 121.223 -0.142 0.000 2.296 48 L HA 0.279 4.616 4.340 -0.004 0.000 0.286 48 L C 1.007 177.767 176.870 -0.183 0.000 1.023 48 L CA -0.640 54.024 54.840 -0.294 0.000 0.812 48 L CB 1.116 42.985 42.059 -0.317 0.000 1.223 48 L HN 0.111 nan 8.230 nan 0.000 0.421 49 H N 3.278 122.309 119.070 -0.066 0.000 2.482 49 H HA 0.100 4.654 4.556 -0.004 0.000 0.286 49 H C 0.322 175.625 175.328 -0.042 0.000 1.017 49 H CA 0.584 56.605 56.048 -0.043 0.000 1.322 49 H CB 0.432 30.154 29.762 -0.067 0.000 1.426 49 H HN 0.566 nan 8.280 nan 0.000 0.546 50 R N -0.823 119.710 120.500 0.055 0.000 2.752 50 R HA 0.441 4.779 4.340 -0.004 0.000 0.271 50 R C -1.679 174.625 176.300 0.008 0.000 1.026 50 R CA -0.984 55.083 56.100 -0.054 0.000 0.901 50 R CB 1.852 32.103 30.300 -0.081 0.000 1.243 50 R HN 0.020 nan 8.270 nan 0.000 0.463 51 Y N -2.493 117.783 120.300 -0.041 0.000 2.689 51 Y HA 0.457 5.005 4.550 -0.004 0.000 0.333 51 Y C -1.667 174.260 175.900 0.045 0.000 1.208 51 Y CA -1.710 56.370 58.100 -0.033 0.000 1.055 51 Y CB 0.541 38.958 38.460 -0.071 0.000 1.304 51 Y HN 0.590 nan 8.280 nan 0.000 0.455 52 Y N 2.826 123.188 120.300 0.103 0.000 2.496 52 Y HA 0.317 4.864 4.550 -0.004 0.000 0.334 52 Y C -0.439 175.493 175.900 0.052 0.000 1.080 52 Y CA -0.627 57.477 58.100 0.007 0.000 1.355 52 Y CB 0.799 39.229 38.460 -0.050 0.000 1.193 52 Y HN 0.685 nan 8.280 nan 0.000 0.523 53 Q N 7.272 127.008 119.800 -0.106 0.000 2.506 53 Q HA 0.267 4.604 4.340 -0.004 0.000 0.242 53 Q C 0.961 176.684 176.000 -0.461 0.000 1.060 53 Q CA -0.418 55.255 55.803 -0.216 0.000 0.826 53 Q CB 0.922 29.593 28.738 -0.113 0.000 1.169 53 Q HN 0.804 nan 8.270 nan 0.000 0.521 54 R N 0.820 120.840 120.500 -0.800 0.000 2.105 54 R HA -0.240 4.098 4.340 -0.004 0.000 0.239 54 R C 1.502 177.571 176.300 -0.385 0.000 1.135 54 R CA 1.741 57.306 56.100 -0.891 0.000 0.967 54 R CB 0.084 29.651 30.300 -1.222 0.000 0.861 54 R HN 0.531 nan 8.270 nan 0.000 0.442 55 Q N 0.474 120.127 119.800 -0.245 0.000 2.291 55 Q HA -0.089 4.249 4.340 -0.004 0.000 0.206 55 Q C 1.586 177.548 176.000 -0.065 0.000 0.976 55 Q CA 1.083 56.822 55.803 -0.107 0.000 0.875 55 Q CB -0.182 28.511 28.738 -0.074 0.000 0.927 55 Q HN 0.371 nan 8.270 nan 0.000 0.450 56 L N -0.393 120.781 121.223 -0.083 0.000 2.567 56 L HA 0.179 4.516 4.340 -0.004 0.000 0.225 56 L C 0.641 177.511 176.870 0.001 0.000 1.119 56 L CA -0.171 54.648 54.840 -0.036 0.000 0.871 56 L CB 0.258 42.293 42.059 -0.040 0.000 1.036 56 L HN 0.013 nan 8.230 nan 0.000 0.459 57 S N -0.270 115.434 115.700 0.008 0.000 2.410 57 S HA 0.142 4.610 4.470 -0.004 0.000 0.304 57 S C 1.287 175.955 174.600 0.113 0.000 1.095 57 S CA -0.399 57.855 58.200 0.090 0.000 1.089 57 S CB 1.056 64.361 63.200 0.175 0.000 0.968 57 S HN 0.331 nan 8.310 nan 0.000 0.480 58 S N 3.186 118.940 115.700 0.089 0.000 2.447 58 S HA -0.109 4.359 4.470 -0.004 0.000 0.233 58 S C 1.536 176.193 174.600 0.094 0.000 1.006 58 S CA 1.276 59.524 58.200 0.079 0.000 0.957 58 S CB -0.808 62.425 63.200 0.053 0.000 0.773 58 S HN 0.843 nan 8.310 nan 0.000 0.507 59 T N -2.478 112.147 114.554 0.118 0.000 3.107 59 T HA 0.202 4.550 4.350 -0.004 0.000 0.249 59 T C 0.278 175.061 174.700 0.139 0.000 1.096 59 T CA -0.520 61.645 62.100 0.108 0.000 1.012 59 T CB -0.696 68.232 68.868 0.099 0.000 0.977 59 T HN 0.421 nan 8.240 nan 0.000 0.527 60 Y N 3.132 123.478 120.300 0.077 0.000 2.511 60 Y HA 0.395 4.942 4.550 -0.004 0.000 0.332 60 Y C 0.200 176.137 175.900 0.061 0.000 1.177 60 Y CA -1.067 57.088 58.100 0.091 0.000 1.422 60 Y CB 0.420 38.919 38.460 0.065 0.000 1.271 60 Y HN 0.050 nan 8.280 nan 0.000 0.550 61 R N 4.691 124.706 120.500 -0.808 0.000 2.451 61 R HA 0.170 4.508 4.340 -0.004 0.000 0.307 61 R C -1.443 174.370 176.300 -0.812 0.000 0.965 61 R CA -1.040 54.718 56.100 -0.569 0.000 0.865 61 R CB 1.143 31.289 30.300 -0.257 0.000 1.174 61 R HN 0.634 nan 8.270 nan 0.000 0.455 62 D N 3.004 123.115 120.400 -0.481 0.000 2.351 62 D HA 0.049 4.687 4.640 -0.004 0.000 0.251 62 D C 0.604 176.848 176.300 -0.093 0.000 1.137 62 D CA -0.027 53.857 54.000 -0.192 0.000 0.879 62 D CB 1.171 41.999 40.800 0.048 0.000 1.181 62 D HN 0.487 nan 8.370 nan 0.000 0.448 63 L N 3.473 124.680 121.223 -0.026 0.000 2.592 63 L HA 0.202 4.540 4.340 -0.004 0.000 0.227 63 L C 0.757 177.645 176.870 0.030 0.000 1.127 63 L CA -0.133 54.708 54.840 0.003 0.000 0.884 63 L CB -0.108 41.967 42.059 0.027 0.000 1.065 63 L HN 0.459 nan 8.230 nan 0.000 0.457 64 R N 1.004 121.531 120.500 0.045 0.000 3.251 64 R HA -0.205 4.133 4.340 -0.004 0.000 0.249 64 R C -0.117 176.213 176.300 0.050 0.000 0.949 64 R CA 0.656 56.785 56.100 0.048 0.000 0.645 64 R CB -1.547 28.772 30.300 0.032 0.000 1.065 64 R HN 0.255 nan 8.270 nan 0.000 0.452 65 K N -0.178 120.262 120.400 0.067 0.000 2.557 65 K HA 0.417 4.735 4.320 -0.004 0.000 0.257 65 K C -0.116 176.536 176.600 0.087 0.000 0.933 65 K CA -0.126 56.200 56.287 0.066 0.000 0.820 65 K CB 1.775 34.311 32.500 0.060 0.000 1.330 65 K HN 0.167 nan 8.250 nan 0.000 0.432 66 G N 1.198 110.047 108.800 0.081 0.000 2.537 66 G HA2 0.534 4.492 3.960 -0.004 0.000 0.273 66 G HA3 0.534 4.492 3.960 -0.004 0.000 0.273 66 G C -1.193 173.777 174.900 0.116 0.000 1.189 66 G CA -0.464 44.699 45.100 0.104 0.000 0.881 66 G HN 0.395 nan 8.290 nan 0.000 0.535 67 V N 0.370 120.379 119.914 0.159 0.000 2.932 67 V HA 0.688 4.806 4.120 -0.004 0.000 0.307 67 V C -2.090 174.076 176.094 0.121 0.000 1.147 67 V CA -0.952 61.435 62.300 0.144 0.000 0.951 67 V CB 1.885 33.830 31.823 0.204 0.000 1.031 67 V HN 0.823 nan 8.190 nan 0.000 0.426 68 Y N 4.988 125.172 120.300 -0.194 0.000 2.406 68 Y HA 0.797 5.345 4.550 -0.004 0.000 0.340 68 Y C -1.153 174.367 175.900 -0.634 0.000 0.975 68 Y CA -0.608 57.269 58.100 -0.371 0.000 1.056 68 Y CB 2.229 40.557 38.460 -0.220 0.000 1.210 68 Y HN 0.490 nan 8.280 nan 0.000 0.448 69 V N 8.644 127.623 119.914 -1.559 0.000 2.447 69 V HA 0.462 4.580 4.120 -0.004 0.000 0.292 69 V C -2.604 172.593 176.094 -1.494 0.000 1.021 69 V CA -1.524 59.898 62.300 -1.463 0.000 0.850 69 V CB 1.817 32.617 31.823 -1.706 0.000 1.005 69 V HN 0.648 nan 8.190 nan 0.000 0.426 70 P HA 0.564 nan 4.420 nan 0.000 0.301 70 P C -1.669 175.313 177.300 -0.530 0.000 1.337 70 P CA -0.473 62.267 63.100 -0.600 0.000 0.889 70 P CB 1.736 33.296 31.700 -0.235 0.000 1.050 71 Y N -0.427 119.800 120.300 -0.122 0.000 2.730 71 Y HA 0.297 4.845 4.550 -0.003 0.000 0.325 71 Y C 2.324 178.230 175.900 0.010 0.000 1.132 71 Y CA -0.367 57.723 58.100 -0.017 0.000 1.206 71 Y CB 0.219 38.718 38.460 0.065 0.000 1.390 71 Y HN 0.183 nan 8.280 nan 0.000 0.555 72 T N -0.470 114.213 114.554 0.215 0.000 2.759 72 T HA -0.208 4.140 4.350 -0.004 0.000 0.269 72 T C 0.377 175.148 174.700 0.119 0.000 1.042 72 T CA 1.391 63.559 62.100 0.114 0.000 1.140 72 T CB -0.143 68.769 68.868 0.075 0.000 0.864 72 T HN 0.439 nan 8.240 nan 0.000 0.455 73 Q N 0.136 120.035 119.800 0.165 0.000 2.339 73 Q HA 0.474 4.812 4.340 -0.004 0.000 0.268 73 Q C -0.134 176.000 176.000 0.224 0.000 1.027 73 Q CA -0.221 55.671 55.803 0.148 0.000 0.759 73 Q CB 1.087 29.887 28.738 0.104 0.000 1.244 73 Q HN 0.438 nan 8.270 nan 0.000 0.464 74 G N 1.907 110.830 108.800 0.205 0.000 2.795 74 G HA2 0.198 4.155 3.960 -0.004 0.000 0.664 74 G HA3 0.198 4.155 3.960 -0.004 0.000 0.664 74 G C -1.045 173.994 174.900 0.232 0.000 1.381 74 G CA -0.429 44.823 45.100 0.253 0.000 0.853 74 G HN 1.313 nan 8.290 nan 0.000 0.545 75 A N -0.321 122.573 122.820 0.124 0.000 2.597 75 A HA 0.878 5.195 4.320 -0.004 0.000 0.292 75 A C -0.843 176.581 177.584 -0.266 0.000 1.057 75 A CA 0.298 52.192 52.037 -0.238 0.000 0.674 75 A CB 0.969 19.747 19.000 -0.370 0.000 1.278 75 A HN 2.395 nan 8.150 nan 0.000 0.416 76 W N -0.445 120.539 121.300 -0.527 0.000 3.083 76 W HA 0.819 5.477 4.660 -0.003 0.000 0.333 76 W C -0.631 175.679 176.519 -0.349 0.000 1.217 76 W CA -0.670 56.433 57.345 -0.404 0.000 1.170 76 W CB 1.491 30.633 29.460 -0.529 0.000 1.437 76 W HN 1.462 nan 8.180 nan 0.000 0.557 77 A N 1.111 124.122 122.820 0.319 0.000 2.365 77 A HA 0.984 5.302 4.320 -0.004 0.000 0.318 77 A C -0.319 177.525 177.584 0.433 0.000 1.091 77 A CA -0.025 52.217 52.037 0.342 0.000 0.763 77 A CB 1.614 20.794 19.000 0.299 0.000 1.248 77 A HN 1.335 nan 8.150 nan 0.000 0.442 78 G N 0.062 109.106 108.800 0.406 0.000 2.706 78 G HA2 0.621 4.579 3.960 -0.004 0.000 0.307 78 G HA3 0.621 4.579 3.960 -0.004 0.000 0.307 78 G C -1.630 173.398 174.900 0.214 0.000 1.307 78 G CA -0.600 44.667 45.100 0.279 0.000 0.790 78 G HN 0.687 nan 8.290 nan 0.000 0.503 79 E N -0.354 119.944 120.200 0.163 0.000 2.272 79 E HA 0.500 4.848 4.350 -0.004 0.000 0.269 79 E C -0.782 175.923 176.600 0.175 0.000 0.877 79 E CA -0.592 55.900 56.400 0.152 0.000 0.755 79 E CB 2.837 32.611 29.700 0.123 0.000 1.192 79 E HN 0.289 nan 8.360 nan 0.000 0.422 80 L N 1.723 123.048 121.223 0.171 0.000 2.399 80 L HA 0.756 5.094 4.340 -0.004 0.000 0.266 80 L C 0.653 177.634 176.870 0.185 0.000 1.114 80 L CA -0.177 54.767 54.840 0.173 0.000 0.804 80 L CB 1.092 43.234 42.059 0.138 0.000 1.146 80 L HN 0.739 nan 8.230 nan 0.000 0.451 81 G N 0.089 109.001 108.800 0.186 0.000 2.488 81 G HA2 0.567 4.525 3.960 -0.004 0.000 0.301 81 G HA3 0.567 4.525 3.960 -0.004 0.000 0.301 81 G C -1.323 173.624 174.900 0.079 0.000 1.339 81 G CA -0.079 45.061 45.100 0.067 0.000 0.803 81 G HN 0.600 nan 8.290 nan 0.000 0.482 82 T N -2.037 112.482 114.554 -0.058 0.000 2.896 82 T HA 0.785 5.133 4.350 -0.004 0.000 0.297 82 T C -1.516 173.237 174.700 0.090 0.000 1.108 82 T CA -0.624 61.510 62.100 0.058 0.000 1.004 82 T CB 2.972 71.852 68.868 0.021 0.000 1.159 82 T HN 0.703 nan 8.240 nan 0.000 0.499 83 D N -0.230 120.277 120.400 0.177 0.000 2.692 83 D HA 0.333 4.970 4.640 -0.004 0.000 0.290 83 D C -0.922 175.480 176.300 0.170 0.000 1.281 83 D CA -0.670 53.457 54.000 0.212 0.000 0.804 83 D CB 1.691 42.713 40.800 0.371 0.000 1.331 83 D HN 0.697 nan 8.370 nan 0.000 0.432 84 L N 0.751 122.061 121.223 0.146 0.000 2.426 84 L HA 0.499 4.837 4.340 -0.004 0.000 0.271 84 L C -0.159 176.790 176.870 0.131 0.000 1.169 84 L CA -0.430 54.479 54.840 0.115 0.000 0.836 84 L CB 0.917 43.028 42.059 0.086 0.000 1.112 84 L HN 0.079 nan 8.230 nan 0.000 0.465 85 V N 2.013 122.010 119.914 0.139 0.000 2.733 85 V HA 0.501 4.619 4.120 -0.004 0.000 0.306 85 V C -0.449 175.718 176.094 0.121 0.000 1.084 85 V CA -0.420 61.969 62.300 0.149 0.000 0.905 85 V CB 2.102 34.074 31.823 0.248 0.000 1.010 85 V HN 0.853 nan 8.190 nan 0.000 0.424 86 S N 4.156 119.891 115.700 0.060 0.000 2.595 86 S HA 0.755 5.223 4.470 -0.004 0.000 0.281 86 S C -0.850 173.745 174.600 -0.007 0.000 1.117 86 S CA -0.603 57.619 58.200 0.037 0.000 0.873 86 S CB 2.105 65.313 63.200 0.013 0.000 1.108 86 S HN 0.564 nan 8.310 nan 0.000 0.477 87 I N 2.668 123.233 120.570 -0.008 0.000 2.437 87 I HA 0.284 4.452 4.170 -0.004 0.000 0.279 87 I C -2.029 174.052 176.117 -0.061 0.000 1.028 87 I CA -2.259 59.021 61.300 -0.033 0.000 1.142 87 I CB 1.877 39.871 38.000 -0.010 0.000 1.266 87 I HN 0.393 nan 8.210 nan 0.000 0.461 88 P HA -0.196 nan 4.420 nan 0.000 0.216 88 P C 0.730 177.785 177.300 -0.408 0.000 1.154 88 P CA 1.625 64.537 63.100 -0.313 0.000 0.865 88 P CB 0.049 31.472 31.700 -0.462 0.000 0.789 89 H N -1.739 117.346 119.070 0.026 0.000 2.503 89 H HA 0.467 5.021 4.556 -0.004 0.000 0.296 89 H C 1.148 176.496 175.328 0.033 0.000 1.097 89 H CA 0.177 56.242 56.048 0.028 0.000 1.055 89 H CB -0.023 29.756 29.762 0.028 0.000 1.580 89 H HN 0.129 nan 8.280 nan 0.000 0.546 90 G N 1.203 110.047 108.800 0.074 0.000 3.211 90 G HA2 0.289 4.247 3.960 -0.004 0.000 0.167 90 G HA3 0.289 4.247 3.960 -0.004 0.000 0.167 90 G C -2.405 172.530 174.900 0.059 0.000 1.212 90 G CA -1.210 43.937 45.100 0.078 0.000 0.928 90 G HN -0.064 nan 8.290 nan 0.000 0.607 91 P HA 0.075 nan 4.420 nan 0.000 0.269 91 P C -0.799 176.511 177.300 0.017 0.000 1.215 91 P CA -0.132 62.992 63.100 0.040 0.000 0.780 91 P CB 0.846 32.564 31.700 0.030 0.000 0.898 92 N N 1.995 120.700 118.700 0.009 0.000 3.245 92 N HA 0.240 4.978 4.740 -0.004 0.000 0.296 92 N C -0.519 174.980 175.510 -0.017 0.000 1.254 92 N CA -0.298 52.750 53.050 -0.003 0.000 1.190 92 N CB -0.939 37.549 38.487 0.001 0.000 1.460 92 N HN 0.244 nan 8.380 nan 0.000 0.538 93 V N -1.904 117.998 119.914 -0.020 0.000 3.202 93 V HA 0.743 4.861 4.120 -0.004 0.000 0.306 93 V C -0.430 175.652 176.094 -0.020 0.000 1.283 93 V CA -0.819 61.460 62.300 -0.036 0.000 1.065 93 V CB 1.833 33.618 31.823 -0.063 0.000 1.079 93 V HN 0.102 nan 8.190 nan 0.000 0.448 94 T N 1.423 115.961 114.554 -0.026 0.000 2.971 94 T HA 0.772 5.120 4.350 -0.004 0.000 0.304 94 T C -0.606 174.084 174.700 -0.017 0.000 1.038 94 T CA -0.190 61.909 62.100 -0.001 0.000 1.007 94 T CB 1.462 70.332 68.868 0.004 0.000 1.055 94 T HN 1.745 nan 8.240 nan 0.000 0.451 95 V N 0.913 120.830 119.914 0.004 0.000 3.102 95 V HA 0.789 4.907 4.120 -0.004 0.000 0.312 95 V C -0.597 175.515 176.094 0.030 0.000 1.135 95 V CA -1.578 60.706 62.300 -0.026 0.000 1.022 95 V CB 2.123 33.870 31.823 -0.125 0.000 1.056 95 V HN 0.858 nan 8.190 nan 0.000 0.436 96 R N 1.662 122.171 120.500 0.015 0.000 2.229 96 R HA 0.815 5.153 4.340 -0.004 0.000 0.332 96 R C -0.361 175.977 176.300 0.063 0.000 0.989 96 R CA 0.274 56.407 56.100 0.053 0.000 0.842 96 R CB 0.897 31.215 30.300 0.031 0.000 1.119 96 R HN 1.287 nan 8.270 nan 0.000 0.456 97 A N 3.876 126.783 122.820 0.145 0.000 2.430 97 A HA 0.474 4.792 4.320 -0.004 0.000 0.300 97 A C -0.983 176.742 177.584 0.236 0.000 1.124 97 A CA -1.082 51.068 52.037 0.189 0.000 0.766 97 A CB 1.237 20.434 19.000 0.329 0.000 1.328 97 A HN 0.772 nan 8.150 nan 0.000 0.424 98 N N 0.236 119.078 118.700 0.236 0.000 2.518 98 N HA 0.427 5.165 4.740 -0.004 0.000 0.266 98 N C -0.942 174.746 175.510 0.296 0.000 1.196 98 N CA 0.568 53.750 53.050 0.221 0.000 0.947 98 N CB 0.711 39.310 38.487 0.187 0.000 1.098 98 N HN 0.502 nan 8.380 nan 0.000 0.450 99 I N 0.756 121.447 120.570 0.202 0.000 2.534 99 I HA 0.315 4.483 4.170 -0.004 0.000 0.288 99 I C -0.432 175.718 176.117 0.055 0.000 1.077 99 I CA -0.995 60.332 61.300 0.045 0.000 1.051 99 I CB 1.962 39.953 38.000 -0.016 0.000 1.234 99 I HN 0.362 nan 8.210 nan 0.000 0.425 100 A N 4.906 127.693 122.820 -0.055 0.000 2.252 100 A HA 0.784 5.102 4.320 -0.004 0.000 0.309 100 A C 0.199 177.697 177.584 -0.144 0.000 1.285 100 A CA -0.437 51.593 52.037 -0.012 0.000 0.900 100 A CB 0.648 19.684 19.000 0.059 0.000 1.157 100 A HN 0.809 nan 8.150 nan 0.000 0.536 101 A N 3.934 126.754 122.820 -0.000 0.000 2.310 101 A HA 0.537 4.855 4.320 -0.004 0.000 0.300 101 A C 0.079 177.623 177.584 -0.066 0.000 1.269 101 A CA -0.301 51.737 52.037 0.002 0.000 0.909 101 A CB -0.390 18.633 19.000 0.038 0.000 1.144 101 A HN 0.767 nan 8.150 nan 0.000 0.540 102 I N 3.644 124.117 120.570 -0.162 0.000 2.436 102 I HA 0.071 4.239 4.170 -0.004 0.000 0.289 102 I C 1.532 177.661 176.117 0.019 0.000 1.083 102 I CA 0.274 61.492 61.300 -0.136 0.000 1.372 102 I CB 1.061 38.917 38.000 -0.239 0.000 1.408 102 I HN 0.868 nan 8.210 nan 0.000 0.516 103 T N 1.263 115.859 114.554 0.071 0.000 3.000 103 T HA 0.270 4.618 4.350 -0.004 0.000 0.248 103 T C 0.482 175.239 174.700 0.095 0.000 1.034 103 T CA -0.087 62.045 62.100 0.054 0.000 1.060 103 T CB 0.262 69.156 68.868 0.044 0.000 0.983 103 T HN 0.546 nan 8.240 nan 0.000 0.482 104 E N 0.979 121.272 120.200 0.154 0.000 2.340 104 E HA 0.656 5.004 4.350 -0.004 0.000 0.273 104 E C -1.316 175.417 176.600 0.223 0.000 0.891 104 E CA -0.909 55.593 56.400 0.170 0.000 0.757 104 E CB 2.421 32.207 29.700 0.143 0.000 1.231 104 E HN 0.387 nan 8.360 nan 0.000 0.439 105 S N 0.787 116.627 115.700 0.232 0.000 2.565 105 S HA 0.576 5.044 4.470 -0.004 0.000 0.269 105 S C -1.761 172.967 174.600 0.214 0.000 1.153 105 S CA -1.062 57.273 58.200 0.226 0.000 0.835 105 S CB 1.928 65.266 63.200 0.230 0.000 1.122 105 S HN 0.474 nan 8.310 nan 0.000 0.462 106 D N 0.544 121.054 120.400 0.185 0.000 2.542 106 D HA 0.422 5.060 4.640 -0.004 0.000 0.252 106 D C -0.742 175.675 176.300 0.195 0.000 1.222 106 D CA -0.399 53.704 54.000 0.171 0.000 0.895 106 D CB 0.679 41.558 40.800 0.132 0.000 1.207 106 D HN 0.707 nan 8.370 nan 0.000 0.558 107 K N 2.239 122.763 120.400 0.208 0.000 3.071 107 K HA -0.256 4.062 4.320 -0.004 0.000 0.265 107 K C -0.003 176.737 176.600 0.235 0.000 1.060 107 K CA 0.507 56.919 56.287 0.208 0.000 0.767 107 K CB -1.304 31.294 32.500 0.163 0.000 1.241 107 K HN 0.447 nan 8.250 nan 0.000 0.486 108 F N 0.261 120.231 119.950 0.033 0.000 2.389 108 F HA 0.267 4.792 4.527 -0.004 0.000 0.275 108 F C 0.720 176.452 175.800 -0.113 0.000 1.009 108 F CA -0.002 57.959 58.000 -0.066 0.000 1.187 108 F CB 0.206 39.082 39.000 -0.206 0.000 1.139 108 F HN -0.043 nan 8.300 nan 0.000 0.613 109 F N 2.087 121.967 119.950 -0.118 0.000 2.518 109 F HA 0.227 4.752 4.527 -0.003 0.000 0.359 109 F C 0.092 175.762 175.800 -0.215 0.000 1.118 109 F CA 0.075 57.795 58.000 -0.466 0.000 1.287 109 F CB 0.177 38.883 39.000 -0.491 0.000 1.132 109 F HN -0.219 nan 8.300 nan 0.000 0.587 110 I N 2.504 122.867 120.570 -0.344 0.000 2.406 110 I HA 0.140 4.308 4.170 -0.004 0.000 0.290 110 I C -0.076 175.694 176.117 -0.579 0.000 0.999 110 I CA -0.678 60.421 61.300 -0.335 0.000 1.124 110 I CB 1.545 39.364 38.000 -0.301 0.000 1.289 110 I HN 0.587 nan 8.210 nan 0.000 0.441 111 N N 4.440 122.505 118.700 -1.058 0.000 2.411 111 N HA 0.062 4.800 4.740 -0.004 0.000 0.265 111 N C 1.041 176.216 175.510 -0.558 0.000 1.266 111 N CA 1.051 53.380 53.050 -1.202 0.000 0.889 111 N CB 0.427 37.985 38.487 -1.549 0.000 1.069 111 N HN 1.002 nan 8.380 nan 0.000 0.476 112 G N 1.672 110.235 108.800 -0.396 0.000 2.179 112 G HA2 -0.341 3.616 3.960 -0.004 0.000 0.260 112 G HA3 -0.341 3.616 3.960 -0.004 0.000 0.260 112 G C 0.897 175.688 174.900 -0.182 0.000 0.977 112 G CA 0.588 45.558 45.100 -0.216 0.000 0.641 112 G HN 0.739 nan 8.290 nan 0.000 0.533 113 S N -0.066 115.450 115.700 -0.306 0.000 2.428 113 S HA 0.033 4.501 4.470 -0.004 0.000 0.230 113 S C 1.405 175.909 174.600 -0.160 0.000 1.014 113 S CA 1.333 59.377 58.200 -0.260 0.000 0.957 113 S CB -0.177 62.633 63.200 -0.651 0.000 0.784 113 S HN 1.603 nan 8.310 nan 0.000 0.499 114 N N 0.415 118.959 118.700 -0.260 0.000 2.909 114 N HA -0.120 4.618 4.740 -0.004 0.000 0.242 114 N C -0.419 174.843 175.510 -0.414 0.000 0.975 114 N CA 1.486 54.411 53.050 -0.209 0.000 0.921 114 N CB -1.848 36.600 38.487 -0.064 0.000 1.112 114 N HN 0.883 nan 8.380 nan 0.000 0.581 115 W N -0.443 120.629 121.300 -0.380 0.000 2.627 115 W HA 0.685 5.343 4.660 -0.003 0.000 0.339 115 W C 0.150 176.570 176.519 -0.165 0.000 1.058 115 W CA -0.649 56.470 57.345 -0.377 0.000 1.223 115 W CB 0.519 29.830 29.460 -0.249 0.000 1.389 115 W HN -0.031 nan 8.180 nan 0.000 0.541 116 E N 1.318 121.636 120.200 0.197 0.000 2.583 116 E HA 0.363 4.710 4.350 -0.004 0.000 0.213 116 E C 0.589 177.405 176.600 0.360 0.000 0.989 116 E CA -0.004 56.456 56.400 0.099 0.000 0.991 116 E CB 1.358 31.037 29.700 -0.036 0.000 1.040 116 E HN 0.653 nan 8.360 nan 0.000 0.481 117 G N 0.203 109.320 108.800 0.529 0.000 2.548 117 G HA2 0.596 4.554 3.960 -0.004 0.000 0.301 117 G HA3 0.596 4.554 3.960 -0.004 0.000 0.301 117 G C -1.838 173.227 174.900 0.274 0.000 1.349 117 G CA -0.692 44.643 45.100 0.392 0.000 0.792 117 G HN 0.064 nan 8.290 nan 0.000 0.481 118 I N -0.536 120.149 120.570 0.192 0.000 2.722 118 I HA 0.652 4.820 4.170 -0.004 0.000 0.295 118 I C -1.737 174.514 176.117 0.224 0.000 1.161 118 I CA -1.179 60.188 61.300 0.110 0.000 1.032 118 I CB 2.194 40.311 38.000 0.194 0.000 1.244 118 I HN 0.502 nan 8.210 nan 0.000 0.421 119 L N 7.689 128.972 121.223 0.100 0.000 2.301 119 L HA 0.644 4.982 4.340 -0.004 0.000 0.278 119 L C 0.010 176.896 176.870 0.027 0.000 1.022 119 L CA -0.052 54.821 54.840 0.056 0.000 0.854 119 L CB 0.928 42.872 42.059 -0.192 0.000 1.226 119 L HN 0.634 nan 8.230 nan 0.000 0.429 120 G N 5.138 114.020 108.800 0.136 0.000 2.372 120 G HA2 0.345 4.303 3.960 -0.004 0.000 0.286 120 G HA3 0.345 4.303 3.960 -0.004 0.000 0.286 120 G C 0.477 175.406 174.900 0.048 0.000 1.153 120 G CA -0.353 44.819 45.100 0.120 0.000 0.985 120 G HN 0.748 nan 8.290 nan 0.000 0.429 121 L N 2.023 123.229 121.223 -0.030 0.000 2.607 121 L HA 0.247 4.585 4.340 -0.004 0.000 0.228 121 L C 1.953 178.813 176.870 -0.016 0.000 1.123 121 L CA -0.125 54.648 54.840 -0.111 0.000 0.890 121 L CB -0.068 41.742 42.059 -0.414 0.000 1.103 121 L HN 0.583 nan 8.230 nan 0.000 0.468 122 A N -0.761 122.048 122.820 -0.019 0.000 2.251 122 A HA 0.337 4.655 4.320 -0.004 0.000 0.278 122 A C -0.549 176.841 177.584 -0.324 0.000 1.206 122 A CA -0.132 51.740 52.037 -0.274 0.000 0.822 122 A CB 0.001 18.920 19.000 -0.135 0.000 1.187 122 A HN 0.101 nan 8.150 nan 0.000 0.504 123 Y N -1.543 118.660 120.300 -0.162 0.000 2.298 123 Y HA 0.392 4.940 4.550 -0.003 0.000 0.329 123 Y C 1.719 177.610 175.900 -0.015 0.000 1.293 123 Y CA 0.283 58.351 58.100 -0.052 0.000 1.388 123 Y CB 0.631 39.061 38.460 -0.050 0.000 1.309 123 Y HN 0.669 nan 8.280 nan 0.000 0.544 124 A N 0.646 123.589 122.820 0.205 0.000 1.978 124 A HA -0.270 4.048 4.320 -0.004 0.000 0.220 124 A C 2.005 179.642 177.584 0.089 0.000 1.170 124 A CA 1.943 54.054 52.037 0.123 0.000 0.636 124 A CB -0.843 18.225 19.000 0.113 0.000 0.810 124 A HN 0.934 nan 8.150 nan 0.000 0.448 125 E N 0.724 120.986 120.200 0.103 0.000 2.114 125 E HA -0.219 4.129 4.350 -0.004 0.000 0.199 125 E C 1.538 178.169 176.600 0.053 0.000 1.008 125 E CA 1.965 58.412 56.400 0.078 0.000 0.810 125 E CB -0.446 29.326 29.700 0.120 0.000 0.739 125 E HN 0.812 nan 8.360 nan 0.000 0.456 126 I N -2.298 118.275 120.570 0.004 0.000 3.861 126 I HA 0.444 4.612 4.170 -0.004 0.000 0.329 126 I C 0.549 176.640 176.117 -0.042 0.000 1.321 126 I CA -0.381 60.877 61.300 -0.071 0.000 1.126 126 I CB 0.091 37.900 38.000 -0.318 0.000 1.018 126 I HN 0.050 nan 8.210 nan 0.000 0.407 127 A N 1.951 124.774 122.820 0.006 0.000 2.386 127 A HA 0.612 4.930 4.320 -0.004 0.000 0.248 127 A C 0.105 177.695 177.584 0.011 0.000 1.082 127 A CA -0.365 51.688 52.037 0.026 0.000 0.789 127 A CB 0.431 19.469 19.000 0.064 0.000 1.025 127 A HN 0.378 nan 8.150 nan 0.000 0.490 128 R N 1.243 121.747 120.500 0.006 0.000 2.589 128 R HA 0.373 4.711 4.340 -0.004 0.000 0.293 128 R C -2.391 173.930 176.300 0.035 0.000 0.963 128 R CA -2.152 53.940 56.100 -0.013 0.000 0.905 128 R CB 0.741 30.983 30.300 -0.097 0.000 1.144 128 R HN 0.391 nan 8.270 nan 0.000 0.459 129 P HA -0.101 nan 4.420 nan 0.000 0.221 129 P C -0.500 176.810 177.300 0.016 0.000 1.150 129 P CA 1.311 64.423 63.100 0.021 0.000 0.800 129 P CB 0.363 32.081 31.700 0.031 0.000 0.787 130 D N -3.530 116.885 120.400 0.026 0.000 2.779 130 D HA 0.029 4.667 4.640 -0.004 0.000 0.331 130 D C -0.308 176.012 176.300 0.034 0.000 1.331 130 D CA -0.632 53.383 54.000 0.024 0.000 0.866 130 D CB -0.506 40.306 40.800 0.021 0.000 1.409 130 D HN -0.217 nan 8.370 nan 0.000 0.486 131 D N -0.969 119.450 120.400 0.032 0.000 2.392 131 D HA -0.097 4.540 4.640 -0.004 0.000 0.228 131 D C 1.287 177.614 176.300 0.045 0.000 1.003 131 D CA 1.117 55.142 54.000 0.041 0.000 0.917 131 D CB -0.388 40.434 40.800 0.036 0.000 0.890 131 D HN 0.283 nan 8.370 nan 0.000 0.532 132 S N -0.599 115.125 115.700 0.040 0.000 2.489 132 S HA -0.027 4.441 4.470 -0.004 0.000 0.228 132 S C 0.863 175.494 174.600 0.051 0.000 0.995 132 S CA -0.514 57.710 58.200 0.040 0.000 0.934 132 S CB -0.475 62.744 63.200 0.032 0.000 0.771 132 S HN 0.238 nan 8.310 nan 0.000 0.522 133 L N 3.384 124.643 121.223 0.061 0.000 2.385 133 L HA 0.361 4.699 4.340 -0.004 0.000 0.285 133 L C 0.194 177.117 176.870 0.089 0.000 1.125 133 L CA -0.211 54.676 54.840 0.079 0.000 0.890 133 L CB -0.039 42.075 42.059 0.091 0.000 1.251 133 L HN 0.281 nan 8.230 nan 0.000 0.445 134 E N 6.502 126.752 120.200 0.082 0.000 2.493 134 E HA 0.080 4.428 4.350 -0.004 0.000 0.255 134 E C -2.143 174.523 176.600 0.110 0.000 0.999 134 E CA -1.354 55.096 56.400 0.083 0.000 0.934 134 E CB 0.565 30.299 29.700 0.056 0.000 0.940 134 E HN 0.446 nan 8.360 nan 0.000 0.473 135 P HA -0.028 nan 4.420 nan 0.000 0.272 135 P C -0.026 177.364 177.300 0.150 0.000 1.240 135 P CA -0.230 62.964 63.100 0.158 0.000 0.791 135 P CB 0.380 32.162 31.700 0.137 0.000 0.978 136 F N 1.435 121.417 119.950 0.054 0.000 2.065 136 F HA -0.239 4.286 4.527 -0.004 0.000 0.298 136 F C 1.985 177.770 175.800 -0.024 0.000 1.112 136 F CA 1.593 59.575 58.000 -0.030 0.000 1.212 136 F CB -0.773 38.109 39.000 -0.197 0.000 0.975 136 F HN 0.197 nan 8.300 nan 0.000 0.476 137 F N 1.312 121.183 119.950 -0.132 0.000 2.216 137 F HA -0.170 4.355 4.527 -0.004 0.000 0.300 137 F C 2.017 177.708 175.800 -0.182 0.000 1.085 137 F CA 2.025 59.901 58.000 -0.206 0.000 1.326 137 F CB -0.662 38.306 39.000 -0.053 0.000 1.027 137 F HN -0.002 nan 8.300 nan 0.000 0.497 138 D N -0.862 119.553 120.400 0.024 0.000 2.117 138 D HA -0.159 4.479 4.640 -0.004 0.000 0.197 138 D C 2.448 178.666 176.300 -0.137 0.000 0.987 138 D CA 1.641 55.643 54.000 0.004 0.000 0.829 138 D CB -0.367 40.475 40.800 0.070 0.000 0.961 138 D HN 0.142 nan 8.370 nan 0.000 0.460 139 S N 0.165 115.738 115.700 -0.212 0.000 2.356 139 S HA -0.127 4.341 4.470 -0.004 0.000 0.223 139 S C 1.810 176.190 174.600 -0.366 0.000 1.032 139 S CA 0.412 58.464 58.200 -0.247 0.000 1.005 139 S CB -0.344 62.713 63.200 -0.238 0.000 0.867 139 S HN 0.187 nan 8.310 nan 0.000 0.449 140 L N 1.993 122.837 121.223 -0.632 0.000 2.012 140 L HA -0.081 4.257 4.340 -0.004 0.000 0.210 140 L C 2.191 178.797 176.870 -0.440 0.000 1.073 140 L CA 1.690 56.143 54.840 -0.646 0.000 0.748 140 L CB -0.718 40.766 42.059 -0.958 0.000 0.891 140 L HN 0.138 nan 8.230 nan 0.000 0.431 141 V N -0.374 119.279 119.914 -0.435 0.000 2.358 141 V HA -0.217 3.901 4.120 -0.004 0.000 0.246 141 V C 2.687 178.708 176.094 -0.122 0.000 1.047 141 V CA 1.638 63.792 62.300 -0.242 0.000 1.035 141 V CB -0.723 31.011 31.823 -0.150 0.000 0.658 141 V HN 0.390 nan 8.190 nan 0.000 0.452 142 K N 0.034 120.366 120.400 -0.113 0.000 2.097 142 K HA -0.116 4.202 4.320 -0.004 0.000 0.205 142 K C 2.067 178.631 176.600 -0.060 0.000 1.050 142 K CA 1.322 57.573 56.287 -0.060 0.000 0.938 142 K CB -0.308 32.163 32.500 -0.047 0.000 0.718 142 K HN 0.561 nan 8.250 nan 0.000 0.442 143 Q N 0.086 119.825 119.800 -0.102 0.000 2.398 143 Q HA -0.004 4.334 4.340 -0.004 0.000 0.204 143 Q C 0.763 176.702 176.000 -0.103 0.000 0.932 143 Q CA 0.587 56.334 55.803 -0.093 0.000 0.916 143 Q CB 0.596 29.267 28.738 -0.112 0.000 1.024 143 Q HN 0.362 nan 8.270 nan 0.000 0.504 144 T N -4.313 110.175 114.554 -0.109 0.000 2.742 144 T HA 0.246 4.593 4.350 -0.004 0.000 0.282 144 T C 0.199 174.911 174.700 0.020 0.000 1.025 144 T CA -0.748 61.280 62.100 -0.120 0.000 1.020 144 T CB 0.920 69.702 68.868 -0.143 0.000 1.317 144 T HN 0.115 nan 8.240 nan 0.000 0.538 145 H N -1.019 118.017 119.070 -0.056 0.000 2.539 145 H HA 0.339 4.892 4.556 -0.004 0.000 0.267 145 H C 0.333 175.639 175.328 -0.036 0.000 0.982 145 H CA -0.495 55.530 56.048 -0.038 0.000 1.146 145 H CB 0.320 30.069 29.762 -0.021 0.000 1.382 145 H HN 0.196 nan 8.280 nan 0.000 0.577 146 V N 3.888 123.829 119.914 0.046 0.000 2.509 146 V HA -0.042 4.075 4.120 -0.004 0.000 0.297 146 V C -1.824 174.280 176.094 0.016 0.000 1.014 146 V CA -1.008 61.295 62.300 0.005 0.000 1.127 146 V CB 0.267 32.039 31.823 -0.085 0.000 0.925 146 V HN 0.150 nan 8.190 nan 0.000 0.480 147 P HA 0.017 nan 4.420 nan 0.000 0.267 147 P C 0.040 177.436 177.300 0.161 0.000 1.200 147 P CA -0.132 63.024 63.100 0.092 0.000 0.772 147 P CB 0.277 32.034 31.700 0.095 0.000 0.855 148 N N 3.164 121.975 118.700 0.185 0.000 3.103 148 N HA 0.166 4.904 4.740 -0.004 0.000 0.305 148 N C -0.997 174.746 175.510 0.388 0.000 1.232 148 N CA 0.363 53.617 53.050 0.341 0.000 1.190 148 N CB -1.162 37.478 38.487 0.256 0.000 1.461 148 N HN 0.321 nan 8.380 nan 0.000 0.538 149 L N 1.982 123.486 121.223 0.470 0.000 2.591 149 L HA 0.551 4.889 4.340 -0.004 0.000 0.257 149 L C -1.818 175.255 176.870 0.338 0.000 0.935 149 L CA -0.914 54.079 54.840 0.254 0.000 0.873 149 L CB 0.966 43.099 42.059 0.123 0.000 1.397 149 L HN 0.166 nan 8.230 nan 0.000 0.414 150 F N 1.616 121.567 119.950 0.002 0.000 2.626 150 F HA 0.919 5.444 4.527 -0.004 0.000 0.311 150 F C -1.048 174.732 175.800 -0.033 0.000 1.088 150 F CA -0.508 57.480 58.000 -0.019 0.000 0.949 150 F CB 1.832 40.724 39.000 -0.180 0.000 1.322 150 F HN 0.442 nan 8.300 nan 0.000 0.461 151 S N 2.086 117.853 115.700 0.111 0.000 2.549 151 S HA 0.868 5.336 4.470 -0.004 0.000 0.280 151 S C -1.543 173.122 174.600 0.109 0.000 1.109 151 S CA -0.850 57.293 58.200 -0.095 0.000 0.905 151 S CB 1.944 64.935 63.200 -0.350 0.000 1.081 151 S HN 0.864 nan 8.310 nan 0.000 0.477 152 L N 1.604 122.847 121.223 0.034 0.000 2.386 152 L HA 0.598 4.936 4.340 -0.004 0.000 0.271 152 L C -0.512 176.450 176.870 0.154 0.000 0.993 152 L CA -0.426 54.488 54.840 0.123 0.000 0.819 152 L CB 2.156 44.289 42.059 0.122 0.000 1.294 152 L HN 0.765 nan 8.230 nan 0.000 0.414 153 Q N 4.510 124.415 119.800 0.175 0.000 2.394 153 Q HA 0.469 4.807 4.340 -0.004 0.000 0.261 153 Q C -1.759 174.212 176.000 -0.049 0.000 1.023 153 Q CA -0.523 55.376 55.803 0.159 0.000 0.720 153 Q CB 1.429 30.270 28.738 0.171 0.000 1.241 153 Q HN 0.618 nan 8.270 nan 0.000 0.483 154 L N 3.644 124.761 121.223 -0.177 0.000 2.257 154 L HA 0.473 4.811 4.340 -0.004 0.000 0.290 154 L C -0.576 176.160 176.870 -0.222 0.000 1.044 154 L CA -0.808 53.718 54.840 -0.522 0.000 0.810 154 L CB 1.102 42.640 42.059 -0.868 0.000 1.193 154 L HN 0.627 nan 8.230 nan 0.000 0.425 155 c N 3.356 121.929 118.600 -0.046 0.000 2.246 155 c HA 0.554 5.122 4.570 -0.004 0.000 0.329 155 c C 1.272 175.483 174.090 0.202 0.000 1.221 155 c CA -0.835 55.542 56.329 0.081 0.000 1.697 155 c CB -0.005 42.545 42.510 0.066 0.000 2.312 155 c HN 0.947 nan 8.230 nan 0.000 0.509 156 G N 2.044 110.934 108.800 0.150 0.000 2.588 156 G HA2 0.569 4.527 3.960 -0.004 0.000 0.278 156 G HA3 0.569 4.527 3.960 -0.004 0.000 0.278 156 G C 0.105 175.052 174.900 0.078 0.000 1.307 156 G CA 0.039 45.233 45.100 0.155 0.000 1.016 156 G HN 1.053 nan 8.290 nan 0.000 0.503 172 G N -0.853 107.984 108.800 0.063 0.000 2.345 172 G HA2 0.518 4.476 3.960 -0.004 0.000 0.285 172 G HA3 0.518 4.476 3.960 -0.004 0.000 0.285 172 G C -1.593 173.314 174.900 0.011 0.000 1.297 172 G CA 0.500 45.612 45.100 0.019 0.000 0.875 172 G HN 1.099 nan 8.290 nan 0.000 0.506 173 S N -0.346 115.367 115.700 0.022 0.000 2.547 173 S HA 0.701 5.169 4.470 -0.004 0.000 0.281 173 S C -0.494 174.162 174.600 0.092 0.000 1.118 173 S CA -0.471 57.760 58.200 0.052 0.000 0.947 173 S CB 1.699 64.932 63.200 0.055 0.000 1.053 173 S HN 0.850 nan 8.310 nan 0.000 0.482 174 M N 4.670 124.325 119.600 0.092 0.000 2.018 174 M HA 0.474 4.952 4.480 -0.004 0.000 0.311 174 M C -1.760 174.628 176.300 0.147 0.000 0.928 174 M CA -0.658 54.713 55.300 0.117 0.000 0.911 174 M CB 0.181 32.814 32.600 0.055 0.000 1.447 174 M HN 0.440 nan 8.290 nan 0.000 0.407 175 I N 6.356 127.044 120.570 0.197 0.000 2.325 175 I HA 0.318 4.486 4.170 -0.004 0.000 0.291 175 I C -0.216 176.037 176.117 0.227 0.000 1.019 175 I CA -0.345 61.068 61.300 0.189 0.000 1.302 175 I CB 0.606 38.729 38.000 0.205 0.000 1.401 175 I HN 0.725 nan 8.210 nan 0.000 0.485 176 I N 4.958 125.657 120.570 0.215 0.000 2.339 176 I HA 0.461 4.629 4.170 -0.004 0.000 0.290 176 I C 0.987 177.245 176.117 0.235 0.000 0.994 176 I CA -0.155 61.320 61.300 0.291 0.000 1.191 176 I CB 1.585 39.745 38.000 0.268 0.000 1.343 176 I HN 0.848 nan 8.210 nan 0.000 0.458 177 G N 3.868 112.840 108.800 0.286 0.000 2.175 177 G HA2 -0.056 3.902 3.960 -0.004 0.000 0.244 177 G HA3 -0.056 3.902 3.960 -0.004 0.000 0.244 177 G C 0.215 175.202 174.900 0.146 0.000 0.982 177 G CA -0.200 45.018 45.100 0.196 0.000 0.641 177 G HN 1.202 nan 8.290 nan 0.000 0.527 178 G N -1.252 107.634 108.800 0.144 0.000 2.348 178 G HA2 0.603 4.561 3.960 -0.004 0.000 0.296 178 G HA3 0.603 4.561 3.960 -0.004 0.000 0.296 178 G C -1.529 173.428 174.900 0.095 0.000 1.258 178 G CA -0.249 44.910 45.100 0.097 0.000 0.868 178 G HN 0.796 nan 8.290 nan 0.000 0.488 179 I N 0.488 121.097 120.570 0.065 0.000 2.689 179 I HA 0.409 4.577 4.170 -0.004 0.000 0.299 179 I C -1.380 174.724 176.117 -0.022 0.000 1.059 179 I CA -0.745 60.622 61.300 0.111 0.000 1.055 179 I CB 2.553 40.618 38.000 0.107 0.000 1.243 179 I HN 0.428 nan 8.210 nan 0.000 0.425 180 D N 3.818 124.245 120.400 0.045 0.000 2.408 180 D HA 0.218 4.856 4.640 -0.004 0.000 0.243 180 D C 0.475 176.695 176.300 -0.134 0.000 1.075 180 D CA -0.360 53.573 54.000 -0.112 0.000 0.832 180 D CB 1.059 41.828 40.800 -0.052 0.000 1.162 180 D HN 0.542 nan 8.370 nan 0.000 0.515 181 H N 1.695 120.788 119.070 0.038 0.000 2.545 181 H HA -0.067 4.487 4.556 -0.004 0.000 0.282 181 H C 1.841 176.944 175.328 -0.375 0.000 1.020 181 H CA 0.796 56.753 56.048 -0.152 0.000 1.243 181 H CB 0.203 29.892 29.762 -0.122 0.000 1.377 181 H HN 0.376 nan 8.280 nan 0.000 0.581 182 S N 0.337 115.946 115.700 -0.151 0.000 2.527 182 S HA 0.029 4.497 4.470 -0.004 0.000 0.222 182 S C 1.806 176.280 174.600 -0.210 0.000 0.985 182 S CA -0.027 58.072 58.200 -0.168 0.000 0.921 182 S CB -0.390 62.750 63.200 -0.100 0.000 0.772 182 S HN 0.284 nan 8.310 nan 0.000 0.529 183 L N 0.506 121.553 121.223 -0.292 0.000 2.599 183 L HA 0.303 4.641 4.340 -0.004 0.000 0.230 183 L C 0.382 177.116 176.870 -0.226 0.000 1.141 183 L CA -0.145 54.482 54.840 -0.354 0.000 0.877 183 L CB -0.555 41.076 42.059 -0.713 0.000 1.009 183 L HN 0.592 nan 8.230 nan 0.000 0.447 184 Y N -2.436 117.717 120.300 -0.244 0.000 2.638 184 Y HA 0.662 5.211 4.550 -0.003 0.000 0.335 184 Y C -0.383 175.519 175.900 0.004 0.000 1.155 184 Y CA -1.566 56.496 58.100 -0.062 0.000 1.046 184 Y CB 0.874 39.364 38.460 0.050 0.000 1.303 184 Y HN -0.089 nan 8.280 nan 0.000 0.460 185 T N -0.901 113.728 114.554 0.125 0.000 2.930 185 T HA 0.810 5.158 4.350 -0.004 0.000 0.290 185 T C 0.451 175.269 174.700 0.197 0.000 1.052 185 T CA -0.278 61.845 62.100 0.038 0.000 1.017 185 T CB 1.099 69.989 68.868 0.036 0.000 1.137 185 T HN 2.318 nan 8.240 nan 0.000 0.511 186 G N 1.325 110.200 108.800 0.125 0.000 2.598 186 G HA2 -0.057 3.901 3.960 -0.004 0.000 0.244 186 G HA3 -0.057 3.901 3.960 -0.004 0.000 0.244 186 G C -0.203 174.841 174.900 0.240 0.000 1.302 186 G CA -0.209 44.992 45.100 0.168 0.000 0.903 186 G HN 1.273 nan 8.290 nan 0.000 0.575 187 S N -0.751 115.071 115.700 0.204 0.000 2.651 187 S HA 0.701 5.169 4.470 -0.004 0.000 0.291 187 S C 0.256 174.859 174.600 0.005 0.000 1.141 187 S CA -0.603 57.650 58.200 0.088 0.000 1.027 187 S CB 1.610 64.757 63.200 -0.089 0.000 1.043 187 S HN 0.654 nan 8.310 nan 0.000 0.530 188 L N 1.760 122.860 121.223 -0.206 0.000 2.292 188 L HA 0.409 4.747 4.340 -0.004 0.000 0.284 188 L C -1.234 175.277 176.870 -0.598 0.000 1.065 188 L CA -0.254 54.345 54.840 -0.403 0.000 0.806 188 L CB 0.623 42.374 42.059 -0.513 0.000 1.175 188 L HN 0.645 nan 8.230 nan 0.000 0.431 189 W N 2.701 123.617 121.300 -0.640 0.000 2.587 189 W HA 0.465 5.123 4.660 -0.004 0.000 0.324 189 W C -0.750 175.172 176.519 -0.994 0.000 1.040 189 W CA -0.260 56.562 57.345 -0.871 0.000 1.222 189 W CB 1.158 29.775 29.460 -1.405 0.000 1.381 189 W HN 0.199 nan 8.180 nan 0.000 0.483 190 Y N 1.374 121.470 120.300 -0.340 0.000 2.387 190 Y HA 0.581 5.129 4.550 -0.004 0.000 0.336 190 Y C 0.529 176.577 175.900 0.246 0.000 1.067 190 Y CA -0.887 57.180 58.100 -0.056 0.000 1.114 190 Y CB 2.167 40.585 38.460 -0.070 0.000 1.208 190 Y HN 0.160 nan 8.280 nan 0.000 0.458 191 T N 4.125 118.987 114.554 0.513 0.000 2.863 191 T HA 0.522 4.870 4.350 -0.004 0.000 0.285 191 T C -2.901 171.979 174.700 0.301 0.000 1.009 191 T CA -2.613 59.767 62.100 0.467 0.000 0.989 191 T CB 1.170 70.287 68.868 0.415 0.000 1.004 191 T HN 0.239 nan 8.240 nan 0.000 0.455 192 P HA 0.292 nan 4.420 nan 0.000 0.271 192 P C -0.551 176.862 177.300 0.190 0.000 1.218 192 P CA -0.213 62.995 63.100 0.181 0.000 0.780 192 P CB 0.331 32.118 31.700 0.145 0.000 0.901 193 I N 3.691 124.374 120.570 0.189 0.000 2.308 193 I HA 0.145 4.313 4.170 -0.004 0.000 0.293 193 I C 1.951 178.178 176.117 0.183 0.000 1.078 193 I CA -0.061 61.377 61.300 0.230 0.000 1.292 193 I CB 0.419 38.583 38.000 0.273 0.000 1.423 193 I HN 0.446 nan 8.210 nan 0.000 0.493 194 R N 5.295 125.914 120.500 0.199 0.000 2.091 194 R HA -0.021 4.317 4.340 -0.004 0.000 0.238 194 R C 0.793 177.178 176.300 0.142 0.000 1.136 194 R CA 1.441 57.642 56.100 0.169 0.000 0.959 194 R CB 0.303 30.722 30.300 0.200 0.000 0.856 194 R HN 0.544 nan 8.270 nan 0.000 0.437 195 R N -0.020 120.601 120.500 0.201 0.000 2.643 195 R HA 0.108 4.445 4.340 -0.004 0.000 0.269 195 R C -1.597 174.808 176.300 0.175 0.000 1.037 195 R CA -0.464 55.709 56.100 0.122 0.000 0.894 195 R CB 1.751 32.074 30.300 0.038 0.000 1.238 195 R HN 0.109 nan 8.270 nan 0.000 0.459 196 E N 4.313 124.449 120.200 -0.106 0.000 1.861 196 E HA 0.099 4.447 4.350 -0.004 0.000 0.263 196 E C -0.013 176.505 176.600 -0.136 0.000 1.137 196 E CA -0.024 56.058 56.400 -0.530 0.000 0.944 196 E CB 0.316 29.369 29.700 -1.078 0.000 1.092 196 E HN 0.466 nan 8.360 nan 0.000 0.420 197 W N 1.872 123.099 121.300 -0.122 0.000 4.558 197 W HA 0.184 4.843 4.660 -0.002 0.000 0.167 197 W C -0.435 176.054 176.519 -0.050 0.000 3.435 197 W CA -0.209 57.095 57.345 -0.068 0.000 1.301 197 W CB -0.370 29.025 29.460 -0.109 0.000 2.030 197 W HN 0.077 nan 8.180 nan 0.000 0.464 198 Y N 0.538 120.582 120.300 -0.427 0.000 2.418 198 Y HA 0.372 4.919 4.550 -0.004 0.000 0.327 198 Y C -0.197 175.601 175.900 -0.169 0.000 1.309 198 Y CA -0.621 57.241 58.100 -0.397 0.000 1.423 198 Y CB 0.103 38.162 38.460 -0.668 0.000 1.423 198 Y HN -0.156 nan 8.280 nan 0.000 0.532 199 Y N 0.940 121.419 120.300 0.299 0.000 2.632 199 Y HA 0.128 4.676 4.550 -0.003 0.000 0.336 199 Y C 0.371 176.414 175.900 0.239 0.000 1.237 199 Y CA -0.341 57.962 58.100 0.339 0.000 1.595 199 Y CB -0.174 38.517 38.460 0.384 0.000 1.508 199 Y HN 0.401 nan 8.280 nan 0.000 0.480 200 E N 2.791 123.181 120.200 0.316 0.000 2.289 200 E HA 0.412 4.759 4.350 -0.004 0.000 0.278 200 E C -0.636 176.124 176.600 0.266 0.000 1.032 200 E CA -0.437 56.125 56.400 0.271 0.000 0.854 200 E CB 0.816 30.758 29.700 0.404 0.000 1.046 200 E HN 0.438 nan 8.360 nan 0.000 0.409 201 V N 1.548 121.586 119.914 0.207 0.000 3.156 201 V HA 0.650 4.768 4.120 -0.004 0.000 0.311 201 V C -0.487 175.688 176.094 0.135 0.000 1.208 201 V CA -0.994 61.409 62.300 0.173 0.000 1.063 201 V CB 1.637 33.551 31.823 0.152 0.000 1.098 201 V HN 0.611 nan 8.190 nan 0.000 0.452 202 I N 1.320 121.949 120.570 0.099 0.000 2.447 202 I HA 0.489 4.657 4.170 -0.004 0.000 0.287 202 I C -0.909 175.225 176.117 0.027 0.000 1.023 202 I CA -0.374 60.977 61.300 0.085 0.000 1.083 202 I CB 1.880 39.939 38.000 0.098 0.000 1.245 202 I HN 0.500 nan 8.210 nan 0.000 0.434 203 I N 6.753 127.346 120.570 0.039 0.000 2.331 203 I HA 0.136 4.304 4.170 -0.004 0.000 0.292 203 I C 1.095 177.266 176.117 0.090 0.000 0.998 203 I CA -0.281 61.014 61.300 -0.008 0.000 1.267 203 I CB 1.625 39.599 38.000 -0.044 0.000 1.386 203 I HN 0.483 nan 8.210 nan 0.000 0.476 204 V N 2.836 122.774 119.914 0.042 0.000 3.643 204 V HA 0.422 4.540 4.120 -0.004 0.000 0.280 204 V C 0.503 176.644 176.094 0.079 0.000 1.351 204 V CA 0.058 62.407 62.300 0.082 0.000 1.073 204 V CB -0.136 31.701 31.823 0.023 0.000 0.863 204 V HN 0.874 nan 8.190 nan 0.000 0.436 205 R N -0.451 120.044 120.500 -0.008 0.000 2.664 205 R HA 0.640 4.978 4.340 -0.004 0.000 0.260 205 R C -2.512 173.642 176.300 -0.243 0.000 1.062 205 R CA -0.346 55.680 56.100 -0.124 0.000 0.902 205 R CB 2.494 32.476 30.300 -0.530 0.000 1.258 205 R HN 0.056 nan 8.270 nan 0.000 0.465 206 V N 2.761 122.492 119.914 -0.306 0.000 2.709 206 V HA 0.513 4.631 4.120 -0.004 0.000 0.308 206 V C -0.795 175.224 176.094 -0.125 0.000 1.062 206 V CA -0.719 61.402 62.300 -0.299 0.000 0.901 206 V CB 2.061 33.536 31.823 -0.580 0.000 1.003 206 V HN 0.781 nan 8.190 nan 0.000 0.425 207 E N 4.266 124.432 120.200 -0.056 0.000 2.317 207 E HA 0.608 4.956 4.350 -0.004 0.000 0.270 207 E C -1.581 175.004 176.600 -0.025 0.000 0.885 207 E CA -0.898 55.487 56.400 -0.024 0.000 0.760 207 E CB 2.903 32.620 29.700 0.028 0.000 1.227 207 E HN 0.349 nan 8.360 nan 0.000 0.434 208 I N 2.831 123.392 120.570 -0.015 0.000 2.411 208 I HA 0.195 4.363 4.170 -0.004 0.000 0.284 208 I C -0.076 176.056 176.117 0.024 0.000 1.012 208 I CA -0.719 60.583 61.300 0.002 0.000 1.119 208 I CB 0.674 38.665 38.000 -0.015 0.000 1.261 208 I HN 0.604 nan 8.210 nan 0.000 0.448 209 N N 5.035 123.766 118.700 0.050 0.000 2.721 209 N HA -0.212 4.526 4.740 -0.004 0.000 0.249 209 N C 1.164 176.695 175.510 0.035 0.000 1.072 209 N CA 1.415 54.499 53.050 0.055 0.000 0.710 209 N CB -0.742 37.782 38.487 0.062 0.000 0.993 209 N HN 1.120 nan 8.380 nan 0.000 0.547 210 G N -1.335 107.480 108.800 0.025 0.000 2.225 210 G HA2 -0.377 3.581 3.960 -0.004 0.000 0.254 210 G HA3 -0.377 3.581 3.960 -0.004 0.000 0.254 210 G C -0.082 174.821 174.900 0.004 0.000 0.988 210 G CA 0.562 45.673 45.100 0.018 0.000 0.625 210 G HN 0.687 nan 8.290 nan 0.000 0.527 211 Q N 1.102 120.901 119.800 -0.001 0.000 2.296 211 Q HA 0.428 4.766 4.340 -0.004 0.000 0.257 211 Q C -0.520 175.464 176.000 -0.026 0.000 0.942 211 Q CA -0.651 55.144 55.803 -0.014 0.000 0.939 211 Q CB 0.613 29.345 28.738 -0.011 0.000 1.198 211 Q HN 0.233 nan 8.270 nan 0.000 0.429 212 D N 3.579 123.954 120.400 -0.041 0.000 2.493 212 D HA -0.097 4.541 4.640 -0.004 0.000 0.240 212 D C 0.717 177.002 176.300 -0.025 0.000 1.142 212 D CA 0.038 54.006 54.000 -0.053 0.000 0.872 212 D CB 0.932 41.687 40.800 -0.075 0.000 1.173 212 D HN 0.602 nan 8.370 nan 0.000 0.467 213 L N 3.875 125.096 121.223 -0.002 0.000 2.275 213 L HA -0.012 4.326 4.340 -0.004 0.000 0.215 213 L C 0.826 177.719 176.870 0.038 0.000 1.119 213 L CA 1.123 55.980 54.840 0.028 0.000 0.790 213 L CB -0.651 41.453 42.059 0.075 0.000 0.919 213 L HN 0.637 nan 8.230 nan 0.000 0.443 214 K N -0.024 120.398 120.400 0.036 0.000 3.372 214 K HA -0.206 4.112 4.320 -0.004 0.000 0.272 214 K C -0.424 176.167 176.600 -0.016 0.000 1.037 214 K CA 0.572 56.859 56.287 0.001 0.000 0.777 214 K CB -1.625 30.863 32.500 -0.020 0.000 1.347 214 K HN 0.338 nan 8.250 nan 0.000 0.460 215 M N 0.254 119.839 119.600 -0.024 0.000 2.591 215 M HA 0.223 4.701 4.480 -0.004 0.000 0.306 215 M C -0.021 176.083 176.300 -0.326 0.000 1.190 215 M CA -0.982 54.215 55.300 -0.172 0.000 0.889 215 M CB 1.660 34.136 32.600 -0.207 0.000 1.728 215 M HN 0.055 nan 8.290 nan 0.000 0.458 216 D N 1.362 121.584 120.400 -0.297 0.000 2.458 216 D HA 0.001 4.639 4.640 -0.004 0.000 0.243 216 D C 1.139 177.159 176.300 -0.467 0.000 1.146 216 D CA -0.029 53.809 54.000 -0.270 0.000 0.877 216 D CB 1.167 41.856 40.800 -0.184 0.000 1.176 216 D HN 0.904 nan 8.370 nan 0.000 0.461 217 c N 3.808 122.209 118.600 -0.331 0.000 2.409 217 c HA -0.037 4.531 4.570 -0.004 0.000 0.288 217 c C 2.037 176.019 174.090 -0.179 0.000 1.395 217 c CA 0.011 56.168 56.329 -0.287 0.000 1.792 217 c CB -0.696 41.817 42.510 0.005 0.000 1.847 217 c HN 0.602 nan 8.230 nan 0.000 0.534 218 K N 0.846 121.164 120.400 -0.138 0.000 2.147 218 K HA -0.094 4.224 4.320 -0.004 0.000 0.205 218 K C 2.131 178.718 176.600 -0.022 0.000 1.049 218 K CA 1.440 57.711 56.287 -0.026 0.000 0.936 218 K CB -0.153 32.336 32.500 -0.019 0.000 0.722 218 K HN 0.564 nan 8.250 nan 0.000 0.446 219 E N 0.272 120.367 120.200 -0.176 0.000 2.106 219 E HA -0.150 4.198 4.350 -0.004 0.000 0.192 219 E C 1.881 178.512 176.600 0.052 0.000 0.984 219 E CA 1.222 57.557 56.400 -0.109 0.000 0.806 219 E CB -0.258 29.310 29.700 -0.220 0.000 0.750 219 E HN 0.534 nan 8.360 nan 0.000 0.458 220 Y N 0.925 121.259 120.300 0.057 0.000 2.352 220 Y HA -0.059 4.489 4.550 -0.003 0.000 0.292 220 Y C 1.559 177.495 175.900 0.060 0.000 1.136 220 Y CA 0.450 58.577 58.100 0.045 0.000 1.227 220 Y CB 0.139 38.607 38.460 0.014 0.000 0.991 220 Y HN 0.040 nan 8.280 nan 0.000 0.545 221 N N -0.997 117.839 118.700 0.227 0.000 2.235 221 N HA -0.046 4.692 4.740 -0.004 0.000 0.231 221 N C -0.625 174.992 175.510 0.178 0.000 1.177 221 N CA -0.148 53.011 53.050 0.181 0.000 0.874 221 N CB 0.085 38.684 38.487 0.187 0.000 1.097 221 N HN 0.177 nan 8.380 nan 0.000 0.518 222 Y N 3.633 123.943 120.300 0.017 0.000 2.802 222 Y HA -0.083 4.464 4.550 -0.004 0.000 0.351 222 Y C 1.171 176.942 175.900 -0.215 0.000 1.237 222 Y CA 0.421 58.467 58.100 -0.090 0.000 1.599 222 Y CB -0.469 37.942 38.460 -0.083 0.000 1.214 222 Y HN 0.273 nan 8.280 nan 0.000 0.520 223 D N 2.520 122.488 120.400 -0.720 0.000 3.402 223 D HA -0.213 4.424 4.640 -0.004 0.000 0.226 223 D C -0.780 175.468 176.300 -0.086 0.000 0.952 223 D CA 1.467 54.987 54.000 -0.801 0.000 2.153 223 D CB -1.061 39.302 40.800 -0.728 0.000 1.235 223 D HN 0.698 nan 8.370 nan 0.000 0.550 224 K N -0.295 120.086 120.400 -0.032 0.000 2.772 224 K HA 0.605 4.923 4.320 -0.004 0.000 0.292 224 K C -1.866 174.751 176.600 0.029 0.000 1.049 224 K CA -0.754 55.594 56.287 0.102 0.000 0.846 224 K CB 1.323 33.913 32.500 0.149 0.000 1.514 224 K HN 0.036 nan 8.250 nan 0.000 0.373 225 S N 0.833 116.569 115.700 0.060 0.000 2.594 225 S HA 0.679 5.146 4.470 -0.004 0.000 0.296 225 S C -0.714 173.903 174.600 0.028 0.000 1.124 225 S CA -0.833 57.386 58.200 0.031 0.000 1.011 225 S CB 0.628 63.867 63.200 0.065 0.000 1.016 225 S HN 0.582 nan 8.310 nan 0.000 0.485 226 I N -0.687 119.875 120.570 -0.013 0.000 2.934 226 I HA 0.800 4.968 4.170 -0.004 0.000 0.306 226 I C -1.292 174.884 176.117 0.099 0.000 1.110 226 I CA -1.297 60.022 61.300 0.030 0.000 1.019 226 I CB 1.879 39.806 38.000 -0.123 0.000 1.227 226 I HN 0.259 nan 8.210 nan 0.000 0.434 227 V N 2.634 122.675 119.914 0.212 0.000 2.350 227 V HA 0.403 4.521 4.120 -0.004 0.000 0.276 227 V C -0.924 175.326 176.094 0.260 0.000 1.028 227 V CA 0.078 62.525 62.300 0.246 0.000 0.860 227 V CB 0.849 32.843 31.823 0.286 0.000 0.990 227 V HN 0.745 nan 8.190 nan 0.000 0.453 228 D N 3.010 123.514 120.400 0.173 0.000 2.402 228 D HA 0.219 4.857 4.640 -0.004 0.000 0.252 228 D C 1.036 177.395 176.300 0.099 0.000 1.294 228 D CA -0.114 53.965 54.000 0.133 0.000 0.948 228 D CB 1.961 42.806 40.800 0.075 0.000 1.202 228 D HN 0.470 nan 8.370 nan 0.000 0.561 229 S N 1.383 117.129 115.700 0.077 0.000 2.515 229 S HA 0.022 4.490 4.470 -0.004 0.000 0.231 229 S C 1.750 176.370 174.600 0.033 0.000 0.987 229 S CA 0.641 58.869 58.200 0.046 0.000 0.936 229 S CB 0.116 63.310 63.200 -0.010 0.000 0.766 229 S HN 0.398 nan 8.310 nan 0.000 0.528 230 G N 0.260 109.070 108.800 0.017 0.000 2.939 230 G HA2 0.258 4.216 3.960 -0.004 0.000 0.210 230 G HA3 0.258 4.216 3.960 -0.004 0.000 0.210 230 G C 0.175 175.073 174.900 -0.004 0.000 1.160 230 G CA 0.013 45.098 45.100 -0.025 0.000 0.770 230 G HN 0.481 nan 8.290 nan 0.000 0.543 231 T N 0.352 114.924 114.554 0.029 0.000 2.794 231 T HA 0.377 4.725 4.350 -0.004 0.000 0.280 231 T C 1.327 176.054 174.700 0.045 0.000 0.987 231 T CA -0.354 61.764 62.100 0.030 0.000 0.993 231 T CB 1.951 70.832 68.868 0.023 0.000 0.939 231 T HN -0.028 nan 8.240 nan 0.000 0.449 232 T N 3.328 117.907 114.554 0.042 0.000 2.668 232 T HA -0.031 4.317 4.350 -0.004 0.000 0.262 232 T C 1.151 175.877 174.700 0.044 0.000 1.045 232 T CA 0.964 63.096 62.100 0.054 0.000 1.152 232 T CB -0.109 68.785 68.868 0.044 0.000 0.864 232 T HN 0.448 nan 8.240 nan 0.000 0.419 233 N N 1.145 119.855 118.700 0.017 0.000 2.379 233 N HA 0.365 5.103 4.740 -0.004 0.000 0.260 233 N C -0.704 174.806 175.510 -0.001 0.000 1.254 233 N CA -0.686 52.360 53.050 -0.006 0.000 0.958 233 N CB 0.163 38.627 38.487 -0.038 0.000 1.208 233 N HN 0.101 nan 8.380 nan 0.000 0.532 234 L N 0.809 122.019 121.223 -0.021 0.000 2.259 234 L HA 0.354 4.692 4.340 -0.004 0.000 0.288 234 L C -0.374 176.485 176.870 -0.019 0.000 1.051 234 L CA -0.175 54.658 54.840 -0.011 0.000 0.824 234 L CB -0.070 41.975 42.059 -0.023 0.000 1.206 234 L HN 0.339 nan 8.230 nan 0.000 0.429 235 R N 5.824 126.315 120.500 -0.015 0.000 2.407 235 R HA 0.732 5.070 4.340 -0.004 0.000 0.303 235 R C -1.194 175.110 176.300 0.006 0.000 0.981 235 R CA -0.728 55.357 56.100 -0.025 0.000 0.905 235 R CB 1.408 31.679 30.300 -0.049 0.000 1.099 235 R HN 0.602 nan 8.270 nan 0.000 0.459 236 L N 3.233 124.484 121.223 0.046 0.000 2.370 236 L HA 0.518 4.856 4.340 -0.004 0.000 0.266 236 L C -2.382 174.551 176.870 0.105 0.000 1.002 236 L CA -2.779 52.121 54.840 0.100 0.000 0.818 236 L CB 2.342 44.510 42.059 0.182 0.000 1.325 236 L HN 0.275 nan 8.230 nan 0.000 0.418 237 P HA -0.009 nan 4.420 nan 0.000 0.267 237 P C 0.070 177.468 177.300 0.163 0.000 1.200 237 P CA -0.191 62.982 63.100 0.121 0.000 0.772 237 P CB 0.708 32.509 31.700 0.168 0.000 0.855 238 K N 4.120 124.602 120.400 0.135 0.000 2.030 238 K HA -0.274 4.043 4.320 -0.004 0.000 0.222 238 K C 1.451 178.169 176.600 0.197 0.000 1.056 238 K CA 2.267 58.650 56.287 0.159 0.000 0.957 238 K CB -0.681 31.887 32.500 0.114 0.000 0.727 238 K HN 0.282 nan 8.250 nan 0.000 0.452 239 K N -0.485 119.998 120.400 0.139 0.000 2.063 239 K HA -0.095 4.223 4.320 -0.004 0.000 0.208 239 K C 2.026 178.694 176.600 0.114 0.000 1.048 239 K CA 1.581 57.927 56.287 0.099 0.000 0.928 239 K CB -0.178 32.350 32.500 0.045 0.000 0.713 239 K HN 0.021 nan 8.250 nan 0.000 0.442 240 V N 0.958 120.967 119.914 0.158 0.000 2.427 240 V HA -0.214 3.904 4.120 -0.004 0.000 0.248 240 V C 1.930 178.119 176.094 0.159 0.000 1.051 240 V CA 1.468 63.878 62.300 0.184 0.000 1.048 240 V CB -0.531 31.448 31.823 0.261 0.000 0.666 240 V HN 0.215 nan 8.190 nan 0.000 0.456 241 F N 1.587 121.575 119.950 0.063 0.000 2.075 241 F HA -0.144 4.381 4.527 -0.004 0.000 0.297 241 F C 2.496 178.323 175.800 0.045 0.000 1.113 241 F CA 1.873 59.907 58.000 0.056 0.000 1.218 241 F CB -0.255 38.783 39.000 0.063 0.000 0.984 241 F HN 0.104 nan 8.300 nan 0.000 0.472 242 E N 0.790 120.993 120.200 0.005 0.000 2.058 242 E HA -0.231 4.117 4.350 -0.004 0.000 0.194 242 E C 2.413 178.912 176.600 -0.169 0.000 0.997 242 E CA 1.377 57.712 56.400 -0.108 0.000 0.801 242 E CB -1.095 28.627 29.700 0.037 0.000 0.746 242 E HN 0.514 nan 8.360 nan 0.000 0.450 243 A N 1.375 124.143 122.820 -0.087 0.000 1.930 243 A HA -0.002 4.316 4.320 -0.004 0.000 0.217 243 A C 2.424 179.930 177.584 -0.130 0.000 1.175 243 A CA 1.904 53.892 52.037 -0.082 0.000 0.627 243 A CB -0.521 18.470 19.000 -0.015 0.000 0.815 243 A HN 0.265 nan 8.150 nan 0.000 0.443 244 A N -0.451 122.282 122.820 -0.145 0.000 1.877 244 A HA -0.018 4.300 4.320 -0.004 0.000 0.216 244 A C 2.216 179.640 177.584 -0.267 0.000 1.186 244 A CA 1.800 53.738 52.037 -0.164 0.000 0.620 244 A CB -1.006 17.920 19.000 -0.122 0.000 0.822 244 A HN 0.387 nan 8.150 nan 0.000 0.443 245 V N 0.591 120.244 119.914 -0.435 0.000 2.332 245 V HA -0.253 3.864 4.120 -0.004 0.000 0.248 245 V C 2.528 178.296 176.094 -0.543 0.000 1.055 245 V CA 2.194 64.151 62.300 -0.572 0.000 1.038 245 V CB -0.619 30.775 31.823 -0.714 0.000 0.651 245 V HN 0.430 nan 8.190 nan 0.000 0.450 246 K N -0.049 120.130 120.400 -0.369 0.000 2.057 246 K HA -0.114 4.204 4.320 -0.004 0.000 0.207 246 K C 2.480 178.936 176.600 -0.241 0.000 1.049 246 K CA 1.736 57.854 56.287 -0.282 0.000 0.931 246 K CB -0.880 31.512 32.500 -0.179 0.000 0.714 246 K HN 0.467 nan 8.250 nan 0.000 0.440 247 S N 0.786 116.367 115.700 -0.199 0.000 2.368 247 S HA -0.020 4.448 4.470 -0.004 0.000 0.224 247 S C 2.066 176.581 174.600 -0.141 0.000 1.029 247 S CA 0.583 58.701 58.200 -0.137 0.000 0.988 247 S CB -0.137 63.005 63.200 -0.096 0.000 0.838 247 S HN 0.211 nan 8.310 nan 0.000 0.462 248 I N 1.177 121.627 120.570 -0.201 0.000 2.226 248 I HA -0.193 3.975 4.170 -0.004 0.000 0.245 248 I C 2.527 178.521 176.117 -0.206 0.000 1.100 248 I CA 1.267 62.478 61.300 -0.149 0.000 1.374 248 I CB -0.269 37.631 38.000 -0.168 0.000 1.057 248 I HN 0.271 nan 8.210 nan 0.000 0.413 249 K N 0.910 121.026 120.400 -0.474 0.000 2.026 249 K HA -0.140 4.177 4.320 -0.004 0.000 0.208 249 K C 2.295 178.833 176.600 -0.104 0.000 1.048 249 K CA 1.551 57.612 56.287 -0.377 0.000 0.929 249 K CB -0.315 31.868 32.500 -0.530 0.000 0.713 249 K HN 0.302 nan 8.250 nan 0.000 0.439 250 A N 1.465 124.215 122.820 -0.116 0.000 1.902 250 A HA -0.126 4.192 4.320 -0.004 0.000 0.217 250 A C 2.346 179.920 177.584 -0.016 0.000 1.181 250 A CA 1.887 53.891 52.037 -0.055 0.000 0.623 250 A CB -0.684 18.278 19.000 -0.063 0.000 0.818 250 A HN 0.346 nan 8.150 nan 0.000 0.443 251 A N -0.073 122.744 122.820 -0.005 0.000 2.015 251 A HA 0.050 4.367 4.320 -0.004 0.000 0.219 251 A C 1.996 179.612 177.584 0.054 0.000 1.163 251 A CA 1.758 53.814 52.037 0.032 0.000 0.646 251 A CB -0.534 18.500 19.000 0.056 0.000 0.806 251 A HN 1.026 nan 8.150 nan 0.000 0.448 252 S N -0.276 115.474 115.700 0.082 0.000 2.561 252 S HA 0.148 4.615 4.470 -0.004 0.000 0.245 252 S C 1.119 175.774 174.600 0.091 0.000 1.001 252 S CA 0.453 58.702 58.200 0.081 0.000 1.002 252 S CB -0.373 62.924 63.200 0.162 0.000 0.805 252 S HN 0.665 nan 8.310 nan 0.000 0.458 253 S N 1.564 117.295 115.700 0.051 0.000 2.500 253 S HA -0.180 4.288 4.470 -0.004 0.000 0.239 253 S C 1.952 176.554 174.600 0.003 0.000 0.989 253 S CA 1.300 59.521 58.200 0.035 0.000 0.951 253 S CB -1.462 61.744 63.200 0.010 0.000 0.759 253 S HN 0.799 nan 8.310 nan 0.000 0.523 254 T N -0.992 113.554 114.554 -0.014 0.000 2.849 254 T HA -0.035 4.313 4.350 -0.004 0.000 0.270 254 T C 0.527 175.186 174.700 -0.069 0.000 1.066 254 T CA 1.195 63.270 62.100 -0.041 0.000 1.130 254 T CB -0.357 68.480 68.868 -0.051 0.000 0.864 254 T HN 0.671 nan 8.240 nan 0.000 0.481 255 E N -0.165 119.984 120.200 -0.083 0.000 2.314 255 E HA 0.424 4.772 4.350 -0.004 0.000 0.272 255 E C -1.252 175.167 176.600 -0.302 0.000 0.884 255 E CA -1.016 55.251 56.400 -0.221 0.000 0.753 255 E CB 1.144 30.677 29.700 -0.277 0.000 1.213 255 E HN -0.066 nan 8.360 nan 0.000 0.432 256 K N 2.555 122.720 120.400 -0.391 0.000 2.110 256 K HA 0.478 4.796 4.320 -0.004 0.000 0.263 256 K C -0.948 175.298 176.600 -0.589 0.000 0.975 256 K CA -0.345 55.784 56.287 -0.264 0.000 0.895 256 K CB 0.710 33.147 32.500 -0.105 0.000 1.060 256 K HN 0.348 nan 8.250 nan 0.000 0.448 257 F N 1.781 121.791 119.950 0.100 0.000 2.588 257 F HA 0.356 4.881 4.527 -0.004 0.000 0.314 257 F C -1.702 174.135 175.800 0.060 0.000 1.069 257 F CA -2.028 55.933 58.000 -0.064 0.000 0.931 257 F CB 1.417 40.212 39.000 -0.342 0.000 1.260 257 F HN 0.370 nan 8.300 nan 0.000 0.465 258 P HA 0.055 nan 4.420 nan 0.000 0.269 258 P C -0.105 177.356 177.300 0.268 0.000 1.215 258 P CA -0.050 63.154 63.100 0.174 0.000 0.780 258 P CB 1.099 32.862 31.700 0.105 0.000 0.898 259 D N 2.050 122.616 120.400 0.277 0.000 2.149 259 D HA -0.131 4.507 4.640 -0.004 0.000 0.198 259 D C 2.135 178.614 176.300 0.298 0.000 0.990 259 D CA 1.935 56.143 54.000 0.346 0.000 0.839 259 D CB -0.806 40.134 40.800 0.234 0.000 0.948 259 D HN 0.647 nan 8.370 nan 0.000 0.460 260 G N 0.205 109.131 108.800 0.210 0.000 2.448 260 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.219 260 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.219 260 G C 1.415 176.418 174.900 0.172 0.000 1.127 260 G CA 0.263 45.469 45.100 0.177 0.000 0.766 260 G HN 0.232 nan 8.290 nan 0.000 0.552 261 F N 0.589 120.513 119.950 -0.043 0.000 2.102 261 F HA -0.039 4.486 4.527 -0.003 0.000 0.298 261 F C 2.217 177.902 175.800 -0.191 0.000 1.105 261 F CA 1.158 59.038 58.000 -0.200 0.000 1.239 261 F CB -0.425 38.304 39.000 -0.452 0.000 0.991 261 F HN 0.250 nan 8.300 nan 0.000 0.474 262 W N 0.350 121.598 121.300 -0.086 0.000 2.525 262 W HA -0.026 4.632 4.660 -0.003 0.000 0.259 262 W C 1.763 178.381 176.519 0.166 0.000 1.253 262 W CA 0.354 57.525 57.345 -0.291 0.000 1.262 262 W CB -0.427 28.900 29.460 -0.222 0.000 1.122 262 W HN 0.016 nan 8.180 nan 0.000 0.607 263 L N 0.073 121.500 121.223 0.340 0.000 2.592 263 L HA 0.313 4.651 4.340 -0.004 0.000 0.227 263 L C 1.913 178.904 176.870 0.202 0.000 1.127 263 L CA 0.626 55.659 54.840 0.322 0.000 0.884 263 L CB -0.656 41.546 42.059 0.238 0.000 1.065 263 L HN 0.224 nan 8.230 nan 0.000 0.457 264 G N 0.421 109.310 108.800 0.149 0.000 2.162 264 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.260 264 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.260 264 G C 0.720 175.666 174.900 0.078 0.000 0.976 264 G CA 0.596 45.748 45.100 0.086 0.000 0.655 264 G HN 0.492 nan 8.290 nan 0.000 0.533 265 E N -0.449 119.807 120.200 0.093 0.000 2.340 265 E HA 0.117 4.465 4.350 -0.004 0.000 0.194 265 E C 1.130 177.788 176.600 0.096 0.000 0.996 265 E CA 0.463 56.915 56.400 0.087 0.000 0.869 265 E CB 0.214 29.968 29.700 0.090 0.000 0.835 265 E HN 0.668 nan 8.360 nan 0.000 0.493 266 Q N 0.668 120.544 119.800 0.127 0.000 2.365 266 Q HA 0.488 4.826 4.340 -0.004 0.000 0.269 266 Q C -0.906 175.232 176.000 0.231 0.000 1.061 266 Q CA -0.451 55.441 55.803 0.149 0.000 0.816 266 Q CB 2.444 31.273 28.738 0.153 0.000 1.325 266 Q HN 0.035 nan 8.270 nan 0.000 0.446 267 L N 1.234 122.562 121.223 0.174 0.000 2.334 267 L HA 0.721 5.059 4.340 -0.004 0.000 0.272 267 L C -0.631 176.302 176.870 0.104 0.000 1.020 267 L CA -1.151 53.814 54.840 0.208 0.000 0.812 267 L CB 1.667 43.800 42.059 0.123 0.000 1.264 267 L HN 0.286 nan 8.230 nan 0.000 0.439 268 V N 0.457 120.413 119.914 0.071 0.000 2.588 268 V HA 0.419 4.537 4.120 -0.004 0.000 0.304 268 V C -0.542 175.443 176.094 -0.181 0.000 1.042 268 V CA -0.553 61.603 62.300 -0.240 0.000 0.877 268 V CB 1.911 33.373 31.823 -0.600 0.000 0.996 268 V HN 0.865 nan 8.190 nan 0.000 0.425 269 c N 3.884 122.309 118.600 -0.292 0.000 2.493 269 c HA 0.683 5.251 4.570 -0.004 0.000 0.326 269 c C -0.441 173.501 174.090 -0.246 0.000 1.200 269 c CA -0.960 55.315 56.329 -0.090 0.000 1.739 269 c CB 1.406 43.888 42.510 -0.047 0.000 2.300 269 c HN 0.859 nan 8.230 nan 0.000 0.500 270 W N 0.606 121.952 121.300 0.077 0.000 2.799 270 W HA 0.385 5.043 4.660 -0.004 0.000 0.349 270 W C -0.280 176.258 176.519 0.032 0.000 1.100 270 W CA -0.474 56.897 57.345 0.043 0.000 1.174 270 W CB 1.059 30.537 29.460 0.030 0.000 1.427 270 W HN 0.699 nan 8.180 nan 0.000 0.547 271 Q N 1.031 120.979 119.800 0.246 0.000 2.386 271 Q HA 0.212 4.550 4.340 -0.004 0.000 0.282 271 Q C 0.352 176.444 176.000 0.154 0.000 1.050 271 Q CA 0.047 55.937 55.803 0.145 0.000 0.918 271 Q CB 0.411 29.215 28.738 0.111 0.000 1.266 271 Q HN 0.401 nan 8.270 nan 0.000 0.423 272 A N 2.086 124.970 122.820 0.107 0.000 2.550 272 A HA 0.278 4.595 4.320 -0.004 0.000 0.263 272 A C 1.135 178.781 177.584 0.103 0.000 1.065 272 A CA 0.724 52.820 52.037 0.098 0.000 0.786 272 A CB -1.052 17.988 19.000 0.066 0.000 0.985 272 A HN 1.039 nan 8.150 nan 0.000 0.518 273 G N 2.516 111.391 108.800 0.124 0.000 2.324 273 G HA2 -0.078 3.880 3.960 -0.004 0.000 0.292 273 G HA3 -0.078 3.880 3.960 -0.004 0.000 0.292 273 G C 0.512 175.465 174.900 0.089 0.000 1.079 273 G CA 1.077 46.247 45.100 0.117 0.000 1.026 273 G HN 2.350 nan 8.290 nan 0.000 0.506 274 T N -4.147 110.446 114.554 0.065 0.000 3.253 274 T HA 0.308 4.656 4.350 -0.004 0.000 0.299 274 T C 0.715 175.305 174.700 -0.183 0.000 0.927 274 T CA 0.746 62.855 62.100 0.016 0.000 0.926 274 T CB 0.392 69.318 68.868 0.096 0.000 1.183 274 T HN 0.525 nan 8.240 nan 0.000 0.557 275 T N 6.177 120.489 114.554 -0.402 0.000 2.792 275 T HA 0.190 4.538 4.350 -0.004 0.000 0.286 275 T C -2.244 171.812 174.700 -1.072 0.000 0.970 275 T CA -0.409 60.998 62.100 -1.154 0.000 1.187 275 T CB 0.580 68.507 68.868 -1.568 0.000 0.915 275 T HN 0.240 nan 8.240 nan 0.000 0.529 276 P HA 0.100 nan 4.420 nan 0.000 0.237 276 P C 0.198 177.309 177.300 -0.315 0.000 1.788 276 P CA -0.397 62.438 63.100 -0.442 0.000 1.061 276 P CB -0.234 31.298 31.700 -0.280 0.000 1.967 277 W N 2.361 123.576 121.300 -0.140 0.000 2.331 277 W HA -0.281 4.377 4.660 -0.004 0.000 0.291 277 W C 2.046 178.590 176.519 0.041 0.000 1.214 277 W CA 1.486 58.817 57.345 -0.025 0.000 1.228 277 W CB -1.574 27.847 29.460 -0.065 0.000 1.135 277 W HN 0.305 nan 8.180 nan 0.000 0.537 278 N N 1.829 120.626 118.700 0.162 0.000 2.348 278 N HA -0.226 4.512 4.740 -0.004 0.000 0.185 278 N C 1.346 176.860 175.510 0.007 0.000 1.019 278 N CA 2.115 55.191 53.050 0.044 0.000 0.880 278 N CB -1.315 37.110 38.487 -0.104 0.000 0.965 278 N HN 0.464 nan 8.380 nan 0.000 0.437 279 I N -4.608 115.922 120.570 -0.068 0.000 3.251 279 I HA 0.229 4.397 4.170 -0.004 0.000 0.277 279 I C -0.420 175.570 176.117 -0.212 0.000 1.268 279 I CA -0.043 61.147 61.300 -0.184 0.000 1.449 279 I CB -0.227 37.584 38.000 -0.315 0.000 1.083 279 I HN -0.189 nan 8.210 nan 0.000 0.464 280 F N 3.577 123.620 119.950 0.154 0.000 2.399 280 F HA 0.579 5.104 4.527 -0.004 0.000 0.334 280 F C -2.032 173.917 175.800 0.249 0.000 1.097 280 F CA -2.845 55.308 58.000 0.253 0.000 1.076 280 F CB 0.575 39.735 39.000 0.267 0.000 1.162 280 F HN -0.149 nan 8.300 nan 0.000 0.495 281 P HA 0.267 nan 4.420 nan 0.000 0.278 281 P C -0.870 176.659 177.300 0.382 0.000 1.258 281 P CA -0.308 62.987 63.100 0.325 0.000 0.811 281 P CB 1.652 33.490 31.700 0.230 0.000 1.063 282 V N -1.087 118.977 119.914 0.251 0.000 2.863 282 V HA 0.547 4.665 4.120 -0.004 0.000 0.307 282 V C 0.144 176.345 176.094 0.179 0.000 1.061 282 V CA -0.697 61.744 62.300 0.236 0.000 1.024 282 V CB 0.575 32.484 31.823 0.143 0.000 1.049 282 V HN 0.307 nan 8.190 nan 0.000 0.471 283 I N 2.151 122.815 120.570 0.157 0.000 2.465 283 I HA 0.519 4.686 4.170 -0.004 0.000 0.291 283 I C -0.166 175.958 176.117 0.011 0.000 1.014 283 I CA -0.173 61.157 61.300 0.051 0.000 1.093 283 I CB 2.119 40.114 38.000 -0.008 0.000 1.267 283 I HN 0.705 nan 8.210 nan 0.000 0.431 284 S N 6.720 122.395 115.700 -0.043 0.000 2.482 284 S HA 0.681 5.149 4.470 -0.004 0.000 0.303 284 S C -0.567 173.944 174.600 -0.148 0.000 1.091 284 S CA -0.638 57.493 58.200 -0.115 0.000 1.057 284 S CB 1.648 64.758 63.200 -0.150 0.000 1.031 284 S HN 0.346 nan 8.310 nan 0.000 0.485 285 L N 3.190 124.267 121.223 -0.245 0.000 2.333 285 L HA 0.523 4.861 4.340 -0.004 0.000 0.280 285 L C -1.419 175.233 176.870 -0.364 0.000 1.004 285 L CA -0.804 53.878 54.840 -0.264 0.000 0.820 285 L CB 1.051 42.931 42.059 -0.298 0.000 1.247 285 L HN 0.613 nan 8.230 nan 0.000 0.416 286 Y N 3.600 123.649 120.300 -0.418 0.000 2.320 286 Y HA 0.531 5.079 4.550 -0.003 0.000 0.334 286 Y C 0.044 175.653 175.900 -0.486 0.000 1.055 286 Y CA -0.321 57.501 58.100 -0.464 0.000 1.143 286 Y CB 1.348 39.594 38.460 -0.356 0.000 1.193 286 Y HN 0.342 nan 8.280 nan 0.000 0.477 287 L N 4.103 124.951 121.223 -0.625 0.000 2.334 287 L HA 0.494 4.832 4.340 -0.004 0.000 0.273 287 L C 0.017 176.672 176.870 -0.359 0.000 1.013 287 L CA -1.093 53.407 54.840 -0.567 0.000 0.816 287 L CB 1.782 43.315 42.059 -0.877 0.000 1.278 287 L HN 0.604 nan 8.230 nan 0.000 0.431 288 M N 1.372 120.914 119.600 -0.095 0.000 2.248 288 M HA 0.224 4.702 4.480 -0.004 0.000 0.345 288 M C 0.422 176.835 176.300 0.189 0.000 1.243 288 M CA 0.346 55.679 55.300 0.055 0.000 1.090 288 M CB 0.734 33.385 32.600 0.084 0.000 1.683 288 M HN 0.718 nan 8.290 nan 0.000 0.450 289 G N 3.047 112.010 108.800 0.271 0.000 2.532 289 G HA2 0.250 4.208 3.960 -0.004 0.000 0.291 289 G HA3 0.250 4.208 3.960 -0.004 0.000 0.291 289 G C -0.038 175.030 174.900 0.279 0.000 1.349 289 G CA -0.422 44.927 45.100 0.415 0.000 1.038 289 G HN 0.878 nan 8.290 nan 0.000 0.518 290 E N -1.565 118.785 120.200 0.251 0.000 2.478 290 E HA 0.105 4.453 4.350 -0.004 0.000 0.194 290 E C 0.083 176.750 176.600 0.112 0.000 1.045 290 E CA 0.083 56.575 56.400 0.153 0.000 0.868 290 E CB 0.634 30.396 29.700 0.103 0.000 0.885 290 E HN 0.033 nan 8.360 nan 0.000 0.505 291 V N 1.350 121.343 119.914 0.131 0.000 2.715 291 V HA 0.113 4.230 4.120 -0.004 0.000 0.310 291 V C 0.255 176.410 176.094 0.101 0.000 1.054 291 V CA -0.782 61.577 62.300 0.099 0.000 0.928 291 V CB 2.007 33.887 31.823 0.095 0.000 1.007 291 V HN 0.020 nan 8.190 nan 0.000 0.437 292 T N 4.788 119.387 114.554 0.076 0.000 2.905 292 T HA 0.007 4.355 4.350 -0.004 0.000 0.299 292 T C 0.878 175.624 174.700 0.076 0.000 1.024 292 T CA 0.570 62.712 62.100 0.069 0.000 1.151 292 T CB -0.310 68.588 68.868 0.051 0.000 0.987 292 T HN 0.838 nan 8.240 nan 0.000 0.535 293 N N 0.677 119.423 118.700 0.077 0.000 2.753 293 N HA -0.157 4.581 4.740 -0.004 0.000 0.251 293 N C -0.125 175.448 175.510 0.105 0.000 1.097 293 N CA 0.931 54.028 53.050 0.078 0.000 0.786 293 N CB -0.555 37.968 38.487 0.061 0.000 1.137 293 N HN 0.768 nan 8.380 nan 0.000 0.566 294 Q N 0.973 120.853 119.800 0.133 0.000 2.337 294 Q HA 0.569 4.907 4.340 -0.004 0.000 0.266 294 Q C -0.436 175.698 176.000 0.224 0.000 1.023 294 Q CA -0.223 55.687 55.803 0.178 0.000 0.829 294 Q CB 1.832 30.684 28.738 0.191 0.000 1.306 294 Q HN 0.298 nan 8.270 nan 0.000 0.449 295 S N 2.701 118.556 115.700 0.259 0.000 2.740 295 S HA 0.904 5.372 4.470 -0.004 0.000 0.300 295 S C -0.705 174.099 174.600 0.340 0.000 1.147 295 S CA -0.650 57.705 58.200 0.258 0.000 0.871 295 S CB 1.375 64.683 63.200 0.180 0.000 1.173 295 S HN 0.609 nan 8.310 nan 0.000 0.510 296 F N -1.502 118.477 119.950 0.047 0.000 2.711 296 F HA 0.861 5.386 4.527 -0.004 0.000 0.313 296 F C -0.909 174.683 175.800 -0.347 0.000 1.141 296 F CA -1.265 56.620 58.000 -0.191 0.000 0.941 296 F CB 1.332 40.012 39.000 -0.535 0.000 1.349 296 F HN 0.965 nan 8.300 nan 0.000 0.464 297 R N 2.128 122.350 120.500 -0.464 0.000 2.807 297 R HA 0.865 5.203 4.340 -0.004 0.000 0.276 297 R C -1.568 174.432 176.300 -0.501 0.000 0.979 297 R CA -0.952 54.651 56.100 -0.828 0.000 0.928 297 R CB 2.594 31.988 30.300 -1.511 0.000 1.191 297 R HN 0.990 nan 8.270 nan 0.000 0.471 298 I N -0.826 119.413 120.570 -0.552 0.000 2.474 298 I HA 0.571 4.739 4.170 -0.004 0.000 0.294 298 I C -1.090 174.918 176.117 -0.181 0.000 1.005 298 I CA -0.773 60.255 61.300 -0.452 0.000 1.113 298 I CB 2.598 40.014 38.000 -0.974 0.000 1.289 298 I HN 0.535 nan 8.210 nan 0.000 0.436 299 T N 7.026 121.642 114.554 0.103 0.000 2.841 299 T HA 0.632 4.980 4.350 -0.004 0.000 0.285 299 T C -0.172 174.647 174.700 0.199 0.000 0.991 299 T CA -0.456 61.708 62.100 0.107 0.000 0.966 299 T CB 1.607 70.490 68.868 0.025 0.000 0.962 299 T HN 0.662 nan 8.240 nan 0.000 0.438 300 I N 0.644 121.306 120.570 0.154 0.000 2.863 300 I HA 0.762 4.930 4.170 -0.004 0.000 0.311 300 I C -0.937 175.254 176.117 0.123 0.000 1.026 300 I CA -1.412 59.938 61.300 0.082 0.000 1.077 300 I CB 1.282 39.353 38.000 0.117 0.000 1.262 300 I HN 0.429 nan 8.210 nan 0.000 0.461 301 L N 1.776 123.030 121.223 0.052 0.000 2.335 301 L HA 0.553 4.891 4.340 -0.004 0.000 0.268 301 L C -1.623 175.143 176.870 -0.174 0.000 1.016 301 L CA -1.722 53.135 54.840 0.028 0.000 0.805 301 L CB 1.198 43.235 42.059 -0.037 0.000 1.311 301 L HN 0.416 nan 8.230 nan 0.000 0.456 302 P HA -0.141 nan 4.420 nan 0.000 0.222 302 P C 0.908 177.885 177.300 -0.539 0.000 1.147 302 P CA 1.109 63.650 63.100 -0.932 0.000 0.790 302 P CB 0.307 31.838 31.700 -0.282 0.000 0.780 303 Q N -0.382 119.117 119.800 -0.501 0.000 2.291 303 Q HA -0.164 4.174 4.340 -0.004 0.000 0.206 303 Q C 2.232 178.071 176.000 -0.268 0.000 0.976 303 Q CA 1.525 56.940 55.803 -0.647 0.000 0.875 303 Q CB -0.446 27.808 28.738 -0.807 0.000 0.927 303 Q HN 0.292 nan 8.270 nan 0.000 0.450 304 Q N -1.666 118.015 119.800 -0.199 0.000 2.165 304 Q HA -0.037 4.301 4.340 -0.004 0.000 0.197 304 Q C 1.203 177.215 176.000 0.020 0.000 0.952 304 Q CA 0.937 56.706 55.803 -0.056 0.000 0.848 304 Q CB 0.086 28.814 28.738 -0.016 0.000 0.931 304 Q HN 0.685 nan 8.270 nan 0.000 0.470 305 Y N -1.698 118.594 120.300 -0.013 0.000 2.466 305 Y HA 0.411 4.959 4.550 -0.003 0.000 0.272 305 Y C -0.188 175.668 175.900 -0.074 0.000 1.169 305 Y CA -0.281 57.777 58.100 -0.070 0.000 1.285 305 Y CB 0.051 38.446 38.460 -0.109 0.000 1.078 305 Y HN -0.177 nan 8.280 nan 0.000 0.523 306 L N 3.299 124.484 121.223 -0.064 0.000 2.301 306 L HA 0.490 4.828 4.340 -0.004 0.000 0.278 306 L C -0.417 176.606 176.870 0.256 0.000 1.022 306 L CA -0.515 54.358 54.840 0.055 0.000 0.854 306 L CB 1.128 43.080 42.059 -0.178 0.000 1.226 306 L HN 0.079 nan 8.230 nan 0.000 0.429 307 R N 3.344 124.001 120.500 0.262 0.000 2.368 307 R HA 0.436 4.774 4.340 -0.004 0.000 0.302 307 R C -2.395 174.067 176.300 0.271 0.000 1.002 307 R CA -1.763 54.493 56.100 0.260 0.000 0.929 307 R CB 1.107 31.487 30.300 0.135 0.000 1.073 307 R HN 0.229 nan 8.270 nan 0.000 0.464 308 P HA 0.041 nan 4.420 nan 0.000 0.270 308 P C -0.912 176.341 177.300 -0.080 0.000 1.223 308 P CA -0.178 62.836 63.100 -0.143 0.000 0.785 308 P CB 0.695 32.337 31.700 -0.095 0.000 0.923 309 V N 0.687 120.521 119.914 -0.133 0.000 2.709 309 V HA 0.255 4.372 4.120 -0.004 0.000 0.308 309 V C 0.352 176.404 176.094 -0.069 0.000 1.062 309 V CA -0.781 61.481 62.300 -0.063 0.000 0.901 309 V CB 1.664 33.468 31.823 -0.030 0.000 1.003 309 V HN 0.482 nan 8.190 nan 0.000 0.425 317 D N 0.900 121.315 120.400 0.026 0.000 2.696 317 D HA 0.254 4.892 4.640 -0.004 0.000 0.251 317 D C -0.985 175.330 176.300 0.025 0.000 1.188 317 D CA -0.360 53.660 54.000 0.033 0.000 0.876 317 D CB 1.642 42.447 40.800 0.008 0.000 1.334 317 D HN -0.012 nan 8.370 nan 0.000 0.540 318 D N 1.470 121.915 120.400 0.076 0.000 2.443 318 D HA 0.222 4.860 4.640 -0.004 0.000 0.221 318 D C -0.232 176.044 176.300 -0.040 0.000 1.097 318 D CA -0.168 53.832 54.000 0.001 0.000 0.865 318 D CB 0.430 41.328 40.800 0.163 0.000 1.034 318 D HN 0.190 nan 8.370 nan 0.000 0.511 319 c N 2.809 121.296 118.600 -0.188 0.000 2.401 319 c HA 0.515 5.083 4.570 -0.004 0.000 0.365 319 c C -0.170 173.759 174.090 -0.269 0.000 1.250 319 c CA -0.606 55.669 56.329 -0.091 0.000 2.131 319 c CB -0.700 41.784 42.510 -0.044 0.000 2.445 319 c HN 0.486 nan 8.230 nan 0.000 0.550 320 Y N 0.545 120.970 120.300 0.209 0.000 2.545 320 Y HA 0.567 5.115 4.550 -0.004 0.000 0.348 320 Y C 0.037 176.090 175.900 0.255 0.000 1.002 320 Y CA -0.857 57.378 58.100 0.225 0.000 1.039 320 Y CB 1.340 39.956 38.460 0.259 0.000 1.271 320 Y HN 0.536 nan 8.280 nan 0.000 0.467 321 K N 2.012 122.618 120.400 0.344 0.000 2.324 321 K HA 0.408 4.726 4.320 -0.004 0.000 0.253 321 K C -1.603 175.066 176.600 0.116 0.000 0.932 321 K CA -0.728 55.681 56.287 0.203 0.000 0.799 321 K CB 1.085 33.655 32.500 0.117 0.000 1.154 321 K HN 0.606 nan 8.250 nan 0.000 0.425 322 F N 3.681 123.438 119.950 -0.322 0.000 2.494 322 F HA 0.258 4.783 4.527 -0.004 0.000 0.369 322 F C 0.261 176.016 175.800 -0.075 0.000 1.098 322 F CA -0.189 57.601 58.000 -0.350 0.000 1.154 322 F CB 0.724 39.225 39.000 -0.831 0.000 1.103 322 F HN 0.645 nan 8.300 nan 0.000 0.549 323 A N 7.864 130.471 122.820 -0.355 0.000 2.640 323 A HA 0.379 4.696 4.320 -0.004 0.000 0.282 323 A C 0.126 177.508 177.584 -0.336 0.000 1.357 323 A CA -0.240 51.651 52.037 -0.243 0.000 0.946 323 A CB -1.060 17.900 19.000 -0.066 0.000 1.065 323 A HN 0.639 nan 8.150 nan 0.000 0.541 324 I N 1.464 121.635 120.570 -0.665 0.000 2.389 324 I HA 0.342 4.510 4.170 -0.004 0.000 0.288 324 I C 0.141 176.266 176.117 0.013 0.000 0.999 324 I CA -0.264 60.827 61.300 -0.348 0.000 1.129 324 I CB 2.023 39.736 38.000 -0.478 0.000 1.288 324 I HN 0.344 nan 8.210 nan 0.000 0.444 325 S N 4.722 120.416 115.700 -0.010 0.000 2.704 325 S HA 0.579 5.047 4.470 -0.004 0.000 0.296 325 S C -0.832 173.466 174.600 -0.503 0.000 1.138 325 S CA -0.982 57.066 58.200 -0.254 0.000 0.875 325 S CB 1.763 64.852 63.200 -0.186 0.000 1.151 325 S HN 0.616 nan 8.310 nan 0.000 0.500 326 Q N 0.168 119.447 119.800 -0.868 0.000 2.260 326 Q HA 0.727 5.065 4.340 -0.004 0.000 0.242 326 Q C -0.508 175.347 176.000 -0.241 0.000 0.932 326 Q CA -0.628 54.827 55.803 -0.579 0.000 0.891 326 Q CB 1.228 29.595 28.738 -0.619 0.000 1.222 326 Q HN 0.635 nan 8.270 nan 0.000 0.453 327 S N 0.168 115.794 115.700 -0.124 0.000 2.546 327 S HA 0.374 4.842 4.470 -0.004 0.000 0.274 327 S C -0.410 174.158 174.600 -0.054 0.000 1.121 327 S CA -0.207 57.944 58.200 -0.082 0.000 0.887 327 S CB 1.748 64.904 63.200 -0.073 0.000 1.094 327 S HN 0.784 nan 8.310 nan 0.000 0.474 328 S N 1.016 116.681 115.700 -0.059 0.000 2.593 328 S HA 0.179 4.647 4.470 -0.004 0.000 0.236 328 S C 0.653 175.183 174.600 -0.117 0.000 0.991 328 S CA 0.419 58.585 58.200 -0.057 0.000 0.963 328 S CB -0.211 62.970 63.200 -0.032 0.000 0.865 328 S HN 0.982 nan 8.310 nan 0.000 0.488 329 T N -2.014 112.464 114.554 -0.128 0.000 3.380 329 T HA 0.628 4.976 4.350 -0.004 0.000 0.289 329 T C 0.807 175.392 174.700 -0.191 0.000 1.012 329 T CA 0.043 62.043 62.100 -0.166 0.000 0.944 329 T CB 0.017 68.809 68.868 -0.126 0.000 1.172 329 T HN 1.309 nan 8.240 nan 0.000 0.502 330 G N 1.000 109.692 108.800 -0.179 0.000 2.655 330 G HA2 -0.020 3.937 3.960 -0.004 0.000 0.680 330 G HA3 -0.020 3.937 3.960 -0.004 0.000 0.680 330 G C -0.499 174.357 174.900 -0.073 0.000 1.302 330 G CA -0.658 44.363 45.100 -0.131 0.000 0.872 330 G HN 0.478 nan 8.290 nan 0.000 0.540 331 T N 0.150 114.685 114.554 -0.031 0.000 2.869 331 T HA 0.500 4.847 4.350 -0.004 0.000 0.295 331 T C 0.336 175.010 174.700 -0.043 0.000 0.987 331 T CA 0.083 62.176 62.100 -0.012 0.000 1.109 331 T CB 1.300 70.181 68.868 0.021 0.000 0.932 331 T HN 1.111 nan 8.240 nan 0.000 0.518 332 V N 5.388 125.280 119.914 -0.037 0.000 2.349 332 V HA 0.300 4.418 4.120 -0.004 0.000 0.284 332 V C 0.017 176.112 176.094 0.003 0.000 1.014 332 V CA -0.676 61.602 62.300 -0.037 0.000 0.826 332 V CB 1.206 32.997 31.823 -0.054 0.000 1.009 332 V HN 0.913 nan 8.190 nan 0.000 0.431 333 M N 4.634 124.252 119.600 0.031 0.000 2.775 333 M HA 0.350 4.828 4.480 -0.004 0.000 0.313 333 M C 1.071 177.426 176.300 0.091 0.000 1.429 333 M CA 0.220 55.558 55.300 0.063 0.000 1.494 333 M CB 0.302 32.955 32.600 0.087 0.000 1.274 333 M HN 0.783 nan 8.290 nan 0.000 0.491 334 G N 0.813 109.655 108.800 0.070 0.000 2.531 334 G HA2 0.456 4.414 3.960 -0.004 0.000 0.253 334 G HA3 0.456 4.414 3.960 -0.004 0.000 0.253 334 G C 0.961 175.921 174.900 0.100 0.000 1.439 334 G CA 0.071 45.218 45.100 0.078 0.000 1.056 334 G HN 0.669 nan 8.290 nan 0.000 0.555 335 A N -1.444 121.436 122.820 0.100 0.000 1.986 335 A HA -0.036 4.282 4.320 -0.004 0.000 0.220 335 A C 2.532 180.181 177.584 0.109 0.000 1.171 335 A CA 2.074 54.182 52.037 0.119 0.000 0.640 335 A CB -0.752 18.354 19.000 0.178 0.000 0.811 335 A HN 0.482 nan 8.150 nan 0.000 0.451 336 V N 0.219 120.190 119.914 0.094 0.000 2.392 336 V HA -0.270 3.848 4.120 -0.004 0.000 0.249 336 V C 2.385 178.544 176.094 0.107 0.000 1.059 336 V CA 1.921 64.275 62.300 0.089 0.000 1.051 336 V CB -0.535 31.330 31.823 0.069 0.000 0.658 336 V HN 0.543 nan 8.190 nan 0.000 0.455 337 I N -0.983 119.671 120.570 0.138 0.000 2.296 337 I HA -0.116 4.052 4.170 -0.004 0.000 0.242 337 I C 2.378 178.686 176.117 0.318 0.000 1.087 337 I CA 1.575 63.015 61.300 0.233 0.000 1.393 337 I CB -0.785 37.341 38.000 0.210 0.000 1.093 337 I HN 0.294 nan 8.210 nan 0.000 0.421 338 M N 0.189 119.935 119.600 0.243 0.000 2.279 338 M HA -0.196 4.282 4.480 -0.004 0.000 0.264 338 M C 1.735 178.093 176.300 0.097 0.000 1.062 338 M CA 1.509 56.941 55.300 0.220 0.000 1.099 338 M CB -0.466 32.207 32.600 0.122 0.000 1.394 338 M HN 0.200 nan 8.290 nan 0.000 0.426 339 E N -0.172 120.045 120.200 0.029 0.000 2.478 339 E HA -0.071 4.277 4.350 -0.004 0.000 0.198 339 E C 1.841 178.374 176.600 -0.112 0.000 1.046 339 E CA 0.583 56.968 56.400 -0.024 0.000 0.870 339 E CB -0.085 29.634 29.700 0.031 0.000 0.818 339 E HN 0.603 nan 8.360 nan 0.000 0.527 340 G N -0.136 108.458 108.800 -0.343 0.000 2.986 340 G HA2 0.133 4.091 3.960 -0.004 0.000 0.213 340 G HA3 0.133 4.091 3.960 -0.004 0.000 0.213 340 G C 0.126 174.340 174.900 -1.143 0.000 1.156 340 G CA -0.098 44.494 45.100 -0.845 0.000 0.763 340 G HN -0.003 nan 8.290 nan 0.000 0.547 341 F N -2.300 117.670 119.950 0.034 0.000 2.650 341 F HA 0.505 5.030 4.527 -0.003 0.000 0.320 341 F C -1.053 174.806 175.800 0.098 0.000 1.091 341 F CA -1.856 56.185 58.000 0.068 0.000 0.962 341 F CB 1.285 40.373 39.000 0.147 0.000 1.363 341 F HN -0.123 nan 8.300 nan 0.000 0.482 342 Y N 2.018 122.404 120.300 0.145 0.000 2.367 342 Y HA 0.663 5.211 4.550 -0.003 0.000 0.342 342 Y C -1.052 174.735 175.900 -0.187 0.000 0.979 342 Y CA -1.539 56.557 58.100 -0.008 0.000 1.161 342 Y CB 0.764 39.234 38.460 0.016 0.000 1.155 342 Y HN 0.312 nan 8.280 nan 0.000 0.503 343 V N 7.455 127.074 119.914 -0.491 0.000 2.384 343 V HA 0.365 4.482 4.120 -0.004 0.000 0.287 343 V C -0.578 174.909 176.094 -1.012 0.000 1.020 343 V CA -1.007 60.762 62.300 -0.885 0.000 0.850 343 V CB 1.309 32.653 31.823 -0.799 0.000 0.987 343 V HN 0.554 nan 8.190 nan 0.000 0.436 344 V N 5.653 124.906 119.914 -1.102 0.000 2.350 344 V HA 0.396 4.514 4.120 -0.004 0.000 0.276 344 V C -0.370 175.202 176.094 -0.871 0.000 1.028 344 V CA -0.277 61.515 62.300 -0.848 0.000 0.860 344 V CB 0.976 32.426 31.823 -0.621 0.000 0.990 344 V HN 0.716 nan 8.190 nan 0.000 0.453 345 F N 2.919 122.366 119.950 -0.838 0.000 2.499 345 F HA 0.263 4.788 4.527 -0.004 0.000 0.353 345 F C 0.921 176.381 175.800 -0.567 0.000 1.196 345 F CA -0.411 57.042 58.000 -0.911 0.000 1.244 345 F CB 0.361 38.266 39.000 -1.825 0.000 1.577 345 F HN 0.433 nan 8.300 nan 0.000 0.614 346 D N 2.845 123.140 120.400 -0.175 0.000 2.551 346 D HA 0.072 4.710 4.640 -0.004 0.000 0.223 346 D C 1.458 177.799 176.300 0.069 0.000 1.144 346 D CA 0.146 54.126 54.000 -0.033 0.000 1.025 346 D CB 0.206 41.004 40.800 -0.004 0.000 1.085 346 D HN 0.442 nan 8.370 nan 0.000 0.506 347 R N 1.439 122.020 120.500 0.135 0.000 2.091 347 R HA -0.134 4.204 4.340 -0.004 0.000 0.238 347 R C 2.165 178.592 176.300 0.212 0.000 1.136 347 R CA 1.494 57.762 56.100 0.281 0.000 0.959 347 R CB -0.099 30.424 30.300 0.371 0.000 0.856 347 R HN 0.349 nan 8.270 nan 0.000 0.437 348 A N 1.154 124.069 122.820 0.158 0.000 1.948 348 A HA -0.172 4.146 4.320 -0.004 0.000 0.220 348 A C 1.725 179.347 177.584 0.063 0.000 1.177 348 A CA 1.400 53.502 52.037 0.109 0.000 0.636 348 A CB -0.230 18.821 19.000 0.084 0.000 0.815 348 A HN 0.238 nan 8.150 nan 0.000 0.449 349 R N -1.545 118.977 120.500 0.036 0.000 2.507 349 R HA 0.194 4.531 4.340 -0.004 0.000 0.298 349 R C -0.041 176.274 176.300 0.024 0.000 0.999 349 R CA 0.146 56.243 56.100 -0.004 0.000 1.082 349 R CB 0.086 30.335 30.300 -0.084 0.000 1.246 349 R HN 0.495 nan 8.270 nan 0.000 0.553 350 K N 2.176 122.626 120.400 0.083 0.000 3.311 350 K HA -0.245 4.073 4.320 -0.004 0.000 0.270 350 K C -1.083 175.590 176.600 0.122 0.000 0.927 350 K CA 0.891 57.250 56.287 0.120 0.000 0.706 350 K CB -0.645 31.904 32.500 0.080 0.000 1.418 350 K HN 0.461 nan 8.250 nan 0.000 0.459 351 R N -0.078 120.495 120.500 0.122 0.000 2.710 351 R HA 0.622 4.960 4.340 -0.004 0.000 0.270 351 R C -0.929 175.442 176.300 0.119 0.000 1.021 351 R CA -1.166 55.020 56.100 0.144 0.000 0.889 351 R CB 1.096 31.462 30.300 0.111 0.000 1.243 351 R HN 0.077 nan 8.270 nan 0.000 0.464 352 I N 1.181 121.814 120.570 0.105 0.000 2.436 352 I HA 0.459 4.626 4.170 -0.004 0.000 0.289 352 I C 0.087 176.066 176.117 -0.231 0.000 1.010 352 I CA -0.889 60.284 61.300 -0.212 0.000 1.098 352 I CB 2.287 40.090 38.000 -0.328 0.000 1.266 352 I HN 0.877 nan 8.210 nan 0.000 0.434 353 G N 5.099 113.510 108.800 -0.647 0.000 2.410 353 G HA2 0.734 4.692 3.960 -0.004 0.000 0.330 353 G HA3 0.734 4.692 3.960 -0.004 0.000 0.330 353 G C -1.316 173.023 174.900 -0.934 0.000 1.142 353 G CA -0.217 44.245 45.100 -1.063 0.000 0.902 353 G HN 0.335 nan 8.290 nan 0.000 0.491 354 F N 0.093 119.688 119.950 -0.591 0.000 2.556 354 F HA 0.729 5.254 4.527 -0.004 0.000 0.314 354 F C 0.337 175.974 175.800 -0.272 0.000 1.106 354 F CA -0.568 57.200 58.000 -0.387 0.000 0.911 354 F CB 2.765 41.552 39.000 -0.355 0.000 1.190 354 F HN 0.734 nan 8.300 nan 0.000 0.448 355 A N 1.447 124.309 122.820 0.071 0.000 2.572 355 A HA 0.719 5.037 4.320 -0.004 0.000 0.295 355 A C -1.455 176.353 177.584 0.373 0.000 1.072 355 A CA -0.844 51.294 52.037 0.168 0.000 0.691 355 A CB 1.140 20.124 19.000 -0.025 0.000 1.291 355 A HN 0.468 nan 8.150 nan 0.000 0.404 356 V N 1.917 122.036 119.914 0.342 0.000 2.557 356 V HA 0.170 4.288 4.120 -0.004 0.000 0.301 356 V C 1.247 177.465 176.094 0.207 0.000 1.026 356 V CA 0.675 63.106 62.300 0.219 0.000 1.137 356 V CB 0.961 32.847 31.823 0.104 0.000 0.917 356 V HN 0.946 nan 8.190 nan 0.000 0.484 357 S N 4.469 120.234 115.700 0.109 0.000 2.531 357 S HA 0.347 4.815 4.470 -0.004 0.000 0.279 357 S C 1.291 176.027 174.600 0.227 0.000 1.305 357 S CA -0.164 58.143 58.200 0.178 0.000 1.058 357 S CB 1.203 64.477 63.200 0.124 0.000 0.899 357 S HN 0.997 nan 8.310 nan 0.000 0.493 358 A N 3.423 126.315 122.820 0.120 0.000 2.172 358 A HA -0.006 4.312 4.320 -0.004 0.000 0.216 358 A C 1.874 179.491 177.584 0.055 0.000 1.154 358 A CA 1.150 53.227 52.037 0.067 0.000 0.701 358 A CB -1.064 17.926 19.000 -0.017 0.000 0.789 358 A HN 1.256 nan 8.150 nan 0.000 0.465 359 c N -1.271 117.371 118.600 0.069 0.000 3.336 359 c HA 0.333 4.901 4.570 -0.004 0.000 0.291 359 c C 0.933 175.039 174.090 0.027 0.000 1.363 359 c CA -0.200 56.144 56.329 0.025 0.000 1.737 359 c CB -1.723 40.796 42.510 0.014 0.000 2.274 359 c HN 0.683 nan 8.230 nan 0.000 0.663 360 H N 1.068 120.138 119.070 -0.000 0.000 2.871 360 H HA 0.406 4.959 4.556 -0.003 0.000 0.355 360 H C -0.646 174.716 175.328 0.057 0.000 1.092 360 H CA 0.192 56.225 56.048 -0.025 0.000 1.420 360 H CB 0.670 30.357 29.762 -0.124 0.000 1.400 360 H HN 0.172 nan 8.280 nan 0.000 0.604 361 V N 6.472 126.338 119.914 -0.080 0.000 2.508 361 V HA 0.157 4.275 4.120 -0.004 0.000 0.281 361 V C 0.660 176.640 176.094 -0.190 0.000 1.041 361 V CA 0.149 62.328 62.300 -0.201 0.000 1.016 361 V CB -0.046 31.663 31.823 -0.191 0.000 0.984 361 V HN 1.031 nan 8.190 nan 0.000 0.478 362 H N 2.873 121.707 119.070 -0.393 0.000 2.984 362 H HA 0.690 5.244 4.556 -0.003 0.000 0.277 362 H C -1.366 173.793 175.328 -0.282 0.000 1.502 362 H CA -0.858 54.998 56.048 -0.321 0.000 1.195 362 H CB 1.688 31.313 29.762 -0.228 0.000 1.866 362 H HN 0.617 nan 8.280 nan 0.000 0.594 363 D N -1.576 118.751 120.400 -0.122 0.000 2.758 363 D HA 0.124 4.762 4.640 -0.004 0.000 0.279 363 D C 0.817 177.093 176.300 -0.040 0.000 1.111 363 D CA -0.460 53.464 54.000 -0.127 0.000 1.109 363 D CB 0.835 41.643 40.800 0.012 0.000 1.428 363 D HN 0.695 nan 8.370 nan 0.000 0.586 364 E N -0.813 119.285 120.200 -0.170 0.000 2.418 364 E HA -0.032 4.316 4.350 -0.004 0.000 0.197 364 E C 0.635 176.975 176.600 -0.433 0.000 1.026 364 E CA 0.686 56.878 56.400 -0.346 0.000 0.862 364 E CB -0.432 28.939 29.700 -0.548 0.000 0.799 364 E HN 0.441 nan 8.360 nan 0.000 0.518 365 F N 0.778 120.759 119.950 0.052 0.000 2.559 365 F HA 0.351 4.876 4.527 -0.004 0.000 0.286 365 F C 1.240 177.075 175.800 0.059 0.000 1.108 365 F CA -0.194 57.839 58.000 0.054 0.000 1.436 365 F CB 0.484 39.517 39.000 0.055 0.000 1.130 365 F HN -0.239 nan 8.300 nan 0.000 0.584 366 R N -0.810 119.834 120.500 0.240 0.000 2.808 366 R HA 0.617 4.955 4.340 -0.004 0.000 0.272 366 R C -0.981 175.398 176.300 0.132 0.000 0.995 366 R CA -0.626 55.571 56.100 0.162 0.000 0.917 366 R CB 2.226 32.619 30.300 0.155 0.000 1.217 366 R HN -0.151 nan 8.270 nan 0.000 0.471 367 T N -0.248 114.351 114.554 0.076 0.000 2.900 367 T HA 0.618 4.966 4.350 -0.004 0.000 0.303 367 T C -0.893 173.819 174.700 0.019 0.000 1.142 367 T CA -0.410 61.713 62.100 0.039 0.000 1.007 367 T CB 1.567 70.372 68.868 -0.105 0.000 1.156 367 T HN 0.684 nan 8.240 nan 0.000 0.490 368 A N 1.859 124.635 122.820 -0.072 0.000 2.429 368 A HA 0.771 5.089 4.320 -0.004 0.000 0.242 368 A C 0.468 177.977 177.584 -0.126 0.000 1.088 368 A CA 0.221 52.099 52.037 -0.265 0.000 0.784 368 A CB -0.379 18.129 19.000 -0.819 0.000 1.038 368 A HN 1.591 nan 8.150 nan 0.000 0.501 369 A N -0.370 122.488 122.820 0.063 0.000 2.606 369 A HA 0.652 4.970 4.320 -0.004 0.000 0.293 369 A C -1.332 176.358 177.584 0.176 0.000 1.082 369 A CA -0.390 51.710 52.037 0.106 0.000 0.685 369 A CB 1.452 20.480 19.000 0.047 0.000 1.284 369 A HN 1.456 nan 8.150 nan 0.000 0.408 370 V N 1.725 121.701 119.914 0.103 0.000 2.488 370 V HA 0.491 4.609 4.120 -0.004 0.000 0.293 370 V C -0.659 175.383 176.094 -0.087 0.000 1.027 370 V CA -0.292 62.010 62.300 0.004 0.000 0.862 370 V CB 1.228 33.112 31.823 0.102 0.000 1.008 370 V HN 0.952 nan 8.190 nan 0.000 0.428 371 E N 2.462 122.526 120.200 -0.226 0.000 2.343 371 E HA 0.888 5.235 4.350 -0.004 0.000 0.270 371 E C -0.041 176.206 176.600 -0.588 0.000 0.895 371 E CA -0.786 55.445 56.400 -0.281 0.000 0.767 371 E CB 3.029 32.716 29.700 -0.021 0.000 1.248 371 E HN 0.848 nan 8.360 nan 0.000 0.440 372 G N 1.283 109.552 108.800 -0.884 0.000 2.441 372 G HA2 0.441 4.398 3.960 -0.004 0.000 0.294 372 G HA3 0.441 4.398 3.960 -0.004 0.000 0.294 372 G C -2.974 171.538 174.900 -0.646 0.000 1.393 372 G CA -0.758 43.623 45.100 -1.199 0.000 0.796 372 G HN 0.384 nan 8.290 nan 0.000 0.494 373 P HA 0.792 nan 4.420 nan 0.000 0.285 373 P C -1.459 175.499 177.300 -0.570 0.000 1.285 373 P CA -0.558 62.346 63.100 -0.327 0.000 0.854 373 P CB 1.702 33.481 31.700 0.132 0.000 1.180 374 F N -1.464 118.509 119.950 0.038 0.000 2.611 374 F HA 0.415 4.940 4.527 -0.004 0.000 0.324 374 F C -0.025 175.820 175.800 0.075 0.000 1.061 374 F CA -1.050 56.992 58.000 0.071 0.000 0.954 374 F CB 1.802 40.889 39.000 0.146 0.000 1.301 374 F HN -0.100 nan 8.300 nan 0.000 0.482 375 V N 1.257 121.322 119.914 0.252 0.000 2.350 375 V HA 0.476 4.594 4.120 -0.004 0.000 0.276 375 V C -0.651 175.508 176.094 0.108 0.000 1.028 375 V CA -0.329 62.058 62.300 0.145 0.000 0.860 375 V CB 1.124 33.006 31.823 0.098 0.000 0.990 375 V HN 0.775 nan 8.190 nan 0.000 0.453 376 T N 6.611 121.218 114.554 0.089 0.000 2.881 376 T HA 0.609 4.957 4.350 -0.004 0.000 0.291 376 T C -0.376 174.347 174.700 0.039 0.000 0.990 376 T CA -0.407 61.717 62.100 0.040 0.000 0.976 376 T CB 1.171 70.057 68.868 0.031 0.000 0.970 376 T HN 0.299 nan 8.240 nan 0.000 0.438 377 L N 2.121 123.356 121.223 0.020 0.000 2.375 377 L HA 0.473 4.811 4.340 -0.004 0.000 0.268 377 L C 0.274 177.153 176.870 0.015 0.000 1.058 377 L CA -0.841 54.012 54.840 0.021 0.000 0.803 377 L CB 0.500 42.568 42.059 0.014 0.000 1.212 377 L HN 0.646 nan 8.230 nan 0.000 0.451 378 D N 0.971 121.383 120.400 0.019 0.000 2.811 378 D HA -0.223 4.415 4.640 -0.004 0.000 0.231 378 D C 1.130 177.444 176.300 0.022 0.000 1.157 378 D CA 0.866 54.875 54.000 0.016 0.000 0.716 378 D CB -0.597 40.206 40.800 0.006 0.000 1.077 378 D HN 0.599 nan 8.370 nan 0.000 0.428 379 M N -0.581 119.038 119.600 0.033 0.000 2.279 379 M HA -0.167 4.311 4.480 -0.004 0.000 0.264 379 M C 1.993 178.321 176.300 0.047 0.000 1.062 379 M CA 1.316 56.641 55.300 0.042 0.000 1.099 379 M CB -0.064 32.568 32.600 0.053 0.000 1.394 379 M HN -0.092 nan 8.290 nan 0.000 0.426 380 E N 0.849 121.075 120.200 0.043 0.000 2.153 380 E HA -0.172 4.176 4.350 -0.004 0.000 0.194 380 E C 1.346 177.969 176.600 0.039 0.000 0.988 380 E CA 1.102 57.527 56.400 0.042 0.000 0.811 380 E CB -0.138 29.581 29.700 0.033 0.000 0.746 380 E HN 0.417 nan 8.360 nan 0.000 0.466 381 D N -1.043 119.376 120.400 0.031 0.000 2.312 381 D HA -0.080 4.557 4.640 -0.004 0.000 0.211 381 D C 1.494 177.818 176.300 0.040 0.000 0.964 381 D CA 0.436 54.452 54.000 0.027 0.000 0.877 381 D CB -0.218 40.590 40.800 0.013 0.000 0.924 381 D HN 0.283 nan 8.370 nan 0.000 0.515 382 c N 1.166 119.796 118.600 0.050 0.000 2.432 382 c HA 0.079 4.647 4.570 -0.004 0.000 0.280 382 c C 1.743 175.899 174.090 0.110 0.000 1.353 382 c CA -0.002 56.367 56.329 0.067 0.000 1.766 382 c CB -1.163 41.392 42.510 0.075 0.000 1.924 382 c HN 0.237 nan 8.230 nan 0.000 0.509 383 G N -1.098 107.769 108.800 0.112 0.000 2.442 383 G HA2 0.341 4.299 3.960 -0.004 0.000 0.249 383 G HA3 0.341 4.299 3.960 -0.004 0.000 0.249 383 G C -0.756 174.255 174.900 0.184 0.000 1.263 383 G CA -0.021 45.170 45.100 0.152 0.000 0.846 383 G HN 0.433 nan 8.290 nan 0.000 0.555 384 Y N 2.439 122.808 120.300 0.115 0.000 2.309 384 Y HA 0.362 4.910 4.550 -0.002 0.000 0.327 384 Y C 0.314 176.268 175.900 0.090 0.000 1.172 384 Y CA -0.713 57.462 58.100 0.125 0.000 1.280 384 Y CB 0.744 39.300 38.460 0.160 0.000 1.234 384 Y HN 0.498 nan 8.280 nan 0.000 0.512 385 N N 0.000 118.275 118.700 -0.708 0.000 1.763 385 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 385 N CA 0.000 52.717 53.050 -0.554 0.000 0.885 385 N CB 0.000 38.328 38.487 -0.266 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667